Ticket #4479: M48L96.cif

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_m48_final_free
_audit_block_doi                 10.5517/ccdc.csd.cc1zgrfm
_database_code_depnum_ccdc_archive 'CCDC 1831431'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1038/nature20771 2016
_audit_update_record             
;
2018-03-21 deposited with the CCDC.     2020-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            gM48L96
_chemical_melting_point          ?
_chemical_formula_moiety         'C1532 N192 O192 Pd48 Se96 96(B F4)'
_chemical_formula_sum            'C1532 B96 F384 N192 O192 Pd48 Se96'
_chemical_formula_weight         45181.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   63.70(6)
_cell_length_b                   63.70(6)
_cell_length_c                   94.59(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     383817(862)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.391
_exptl_crystal_F_000             42960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          150
_exptl_crystal_size_mid          150
_exptl_crystal_size_min          50
_exptl_absorpt_coefficient_mu    0.564
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   'XDS (Kabsch, 2010)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'SPring-8 BL41XU'
_diffrn_measurement_device_type  'PILATUS3 6M'
_diffrn_measurement_method       'Phi Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30428
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_av_R_equivalents  0.1096
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         0.424
_diffrn_reflns_theta_max         7.052
_diffrn_reflns_theta_full        7.052
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8666
_reflns_number_gt                4923
_reflns_threshold_expression     'I > 2\s(I)'
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BSS (Ueno, 2005)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1682 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.54(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8234
_refine_ls_number_parameters     2543
_refine_ls_number_restraints     1818
_refine_ls_R_factor_all          0.2987
_refine_ls_R_factor_gt           0.2181
_refine_ls_wR_factor_ref         0.5559
_refine_ls_wR_factor_gt          0.5164
_refine_ls_goodness_of_fit_ref   4.135
_refine_ls_restrained_S_all      3.992
_refine_ls_shift/su_max          1.705
_refine_ls_shift/su_mean         0.152

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C01_1 C 0.1321(7) 0.1278(4) 0.0613(4) 2(3) Uiso 1 1 d D . . . .
C02_1 C 0.1393(9) 0.1447(4) 0.0533(4) 0.3(7) Uiso 1 1 d D . . . .
N1_1 N 0.1335(9) 0.1646(4) 0.0567(4) 0.1(4) Uiso 1 1 d D . . . .
C03_1 C 0.1210(10) 0.1686(3) 0.0680(5) 0.1(5) Uiso 1 1 d D . . . .
C04_1 C 0.1129(10) 0.1521(3) 0.0760(5) 0.4(8) Uiso 1 1 d D . . . .
C05_1 C 0.1191(7) 0.1312(3) 0.0733(4) 0.2(7) Uiso 1 1 d D . . . .
C06_1 C 0.1104(10) 0.1135(3) 0.0823(5) 1.3(17) Uiso 1 1 d D . . . .
C07_1 C 0.1144(8) 0.0921(3) 0.0807(4) 2(7) Uiso 1 1 d D . . . .
O1_1 O 0.1270(8) 0.0846(4) 0.0703(4) 0.6(8) Uiso 1 1 d D . . . .
C08_1 C 0.1431(11) 0.0704(13) 0.0721(10) 2(4) Uiso 1 1 d D . . . .
Se1_1 Se 0.097(2) 0.122(3) 0.0980(15) 0.3(2) Uiso 1 1 d . . . . .
C18_1 C 0.097(3) 0.0446(8) 0.0814(10) 2(4) Uiso 1 1 d D . . . .
O2_1 O 0.1052(9) 0.0583(3) 0.0913(5) 0.3(5) Uiso 1 1 d D . . . .
C17_1 C 0.1040(8) 0.0795(3) 0.0907(4) 1(7) Uiso 1 1 d D . . . .
C16_1 C 0.0918(8) 0.0909(3) 0.1003(4) 2(6) Uiso 1 1 d D . . . .
C15_1 C 0.0783(7) 0.0821(3) 0.1121(4) 0.3(7) Uiso 1 1 d D . . . .
C14_1 C 0.0658(8) 0.0959(4) 0.1203(5) 0.5(6) Uiso 1 1 d D . . . .
C13_1 C 0.0536(10) 0.0882(5) 0.1314(6) 0.3(5) Uiso 1 1 d D . . . .
N2_1 N 0.0524(8) 0.0672(5) 0.1338(4) 0.0(4) Uiso 1 1 d D . . . .
C12_1 C 0.0634(8) 0.0533(4) 0.1258(4) 2(4) Uiso 1 1 d D . . . .
C11_1 C 0.0761(7) 0.0604(3) 0.1147(4) 0.3(6) Uiso 1 1 d D . . . .
C01_2 C -0.0369(3) 0.1673(14) 0.0186(3) 0.1(5) Uiso 1 1 d D . . . .
C02_2 C -0.0580(3) 0.1684(17) 0.0227(4) 0.3(6) Uiso 1 1 d D . . . .
N1_2 N -0.0631(3) 0.1734(17) 0.0362(4) 0.0(4) Uiso 1 1 d D . . . .
C03_2 C -0.0481(4) 0.177(2) 0.0461(4) 0.0(5) Uiso 1 1 d D . . . .
C04_2 C -0.0270(3) 0.1773(18) 0.0423(4) 0.5(7) Uiso 1 1 d D . . . .
C05_2 C -0.0208(2) 0.1713(15) 0.0285(3) 0.0(4) Uiso 1 1 d D . . . .
C06_2 C 0.0024(2) 0.1704(17) 0.0249(3) 0.5(8) Uiso 1 1 d D . . . .
C07_2 C 0.0111(3) 0.1656(15) 0.0117(3) 0.3(9) Uiso 1 1 d D . . . .
O1_2 O -0.0011(4) 0.1614(16) 0.0003(3) 0.8(12) Uiso 1 1 d D . . . .
C08_2 C 0.004(2) 0.165(4) -0.0137(4) 0.3(5) Uiso 1 1 d D . . . .
Se1_2 Se 0.023(2) 0.181(2) 0.0360(14) 0.3(2) Uiso 1 1 d . . . . .
C18_2 C 0.045(3) 0.1432(10) -0.0074(11) 2(4) Uiso 1 1 d D . . . .
O2_2 O 0.0452(3) 0.1619(10) 0.0000(3) 0.7(17) Uiso 1 1 d D . . . .
C17_2 C 0.0331(3) 0.1661(12) 0.0115(3) 0.6(9) Uiso 1 1 d D . . . .
C16_2 C 0.0421(2) 0.1711(16) 0.0246(3) 0.5(8) Uiso 1 1 d D . . . .
C15_2 C 0.0653(3) 0.1730(13) 0.0279(2) 0.1(5) Uiso 1 1 d D . . . .
C14_2 C 0.0717(3) 0.177(2) 0.0420(3) 2(3) Uiso 1 1 d D . . . .
C13_2 C 0.0930(4) 0.179(2) 0.0453(4) 0.0(4) Uiso 1 1 d D . . . .
N2_2 N 0.1078(3) 0.1759(18) 0.0352(4) 0.2(4) Uiso 1 1 d D . . . .
C12_2 C 0.1024(3) 0.1711(17) 0.0217(4) 0.0(4) Uiso 1 1 d D . . . .
C11_2 C 0.0813(3) 0.1693(13) 0.0179(3) 0.1(4) Uiso 1 1 d D . . . .
C01_3 C -0.0137(6) 0.0609(4) 0.1232(4) 0.0(4) Uiso 1 1 d D . . . .
C02_3 C 0.0004(7) 0.0567(4) 0.1342(4) 0.5(5) Uiso 1 1 d D . . . .
N1_3 N 0.0121(7) 0.0725(5) 0.1398(4) 0.0(4) Uiso 1 1 d D . . . .
C03_3 C 0.0106(8) 0.0924(5) 0.1350(5) 0.9(8) Uiso 1 1 d D . . . .
C04_3 C -0.0043(8) 0.0975(4) 0.1246(5) 0.0(5) Uiso 1 1 d D . . . .
C05_3 C -0.0161(7) 0.0815(3) 0.1180(5) 0.3(8) Uiso 1 1 d D . . . .
C06_3 C -0.0311(7) 0.0872(4) 0.1061(4) 0.7(10) Uiso 1 1 d D . . . .
C07_3 C -0.0446(7) 0.0736(3) 0.0989(4) 0(3) Uiso 1 1 d D . . . .
O1_3 O -0.0455(9) 0.0528(3) 0.1020(6) 2(4) Uiso 1 1 d D . . . .
C08_3 C -0.0625(12) 0.0398(8) 0.099(3) 0.2(7) Uiso 1 1 d D . . . .
Se1_3 Se -0.037(2) 0.111(3) 0.0991(15) 0.3(2) Uiso 1 1 d . . . . .
C18_3 C -0.0669(17) 0.0551(10) 0.0726(10) 2(3) Uiso 1 1 d D . . . .
O2_3 O -0.0705(8) 0.0735(4) 0.0799(5) 0.2(7) Uiso 1 1 d D . . . .
C17_3 C -0.0565(7) 0.0835(3) 0.0884(4) 2(2) Uiso 1 1 d D . . . .
C16_3 C -0.0523(8) 0.1049(3) 0.0869(5) 1.1(16) Uiso 1 1 d D . . . .
C15_3 C -0.0619(7) 0.1199(3) 0.0763(4) 0.0(9) Uiso 1 1 d D . . . .
C14_3 C -0.0565(9) 0.1414(4) 0.0767(5) 2(4) Uiso 1 1 d D . . . .
C13_3 C -0.0648(9) 0.1554(4) 0.0668(5) 0.0(5) Uiso 1 1 d D . . . .
N2_3 N -0.0797(8) 0.1488(5) 0.0575(4) 0.2(4) Uiso 1 1 d D . . . .
C12_3 C -0.0859(7) 0.1284(5) 0.0570(4) 0.0(9) Uiso 1 1 d D . . . .
C11_3 C -0.0773(6) 0.1137(4) 0.0664(4) 2(4) Uiso 1 1 d D . . . .
C01_4 C -0.1528(4) 0.1551(6) 0.0532(3) 0.2(8) Uiso 1 1 d D . . . .
C02_4 C -0.1338(5) 0.1583(8) 0.0461(4) 0.0(5) Uiso 1 1 d D . . . .
N1_4 N -0.1197(4) 0.1724(8) 0.0511(4) 0.4(5) Uiso 1 1 d D . . . .
C03_4 C -0.1235(6) 0.1837(10) 0.0629(5) 0.0(6) Uiso 1 1 d D . . . .
C04_4 C -0.1420(5) 0.1806(9) 0.0706(4) 0.2(8) Uiso 1 1 d D . . . .
C05_4 C -0.1577(4) 0.1669(7) 0.0654(3) 0.2(6) Uiso 1 1 d D . . . .
C06_4 C -0.1779(5) 0.1642(8) 0.0737(4) 0.7(11) Uiso 1 1 d D . . . .
C07_4 C -0.1945(4) 0.1506(7) 0.0705(4) 1.0(10) Uiso 1 1 d D . . . .
O1_4 O -0.1937(5) 0.1374(7) 0.0592(4) 0.2(5) Uiso 1 1 d D . . . .
C08_4 C -0.1792(13) 0.1215(12) 0.0572(11) 2(4) Uiso 1 1 d D . . . .
Se1_4 Se -0.183(3) 0.178(2) 0.0897(16) 0.3(2) Uiso 1 1 d . . . . .
C18_4 C -0.2383(16) 0.133(2) 0.0671(5) 0.5(15) Uiso 1 1 d D . . . .
O2_4 O -0.2288(5) 0.1397(8) 0.0794(4) 0.8(8) Uiso 1 1 d D . . . .
C17_4 C -0.2111(4) 0.1515(7) 0.0802(4) 0.0(10) Uiso 1 1 d D . . . .
C16_4 C -0.2078(5) 0.1658(8) 0.0912(4) 1.2(10) Uiso 1 1 d D . . . .
C15_4 C -0.2225(5) 0.1703(6) 0.1034(3) 0.0(5) Uiso 1 1 d D . . . .
C14_4 C -0.2174(6) 0.1863(8) 0.1132(4) 2.0(18) Uiso 1 1 d D . . . .
C13_4 C -0.2304(6) 0.1904(9) 0.1247(4) 0.4(12) Uiso 1 1 d D . . . .
N2_4 N -0.2492(5) 0.1805(8) 0.1259(4) 0.0(4) Uiso 1 1 d D . . . .
C12_4 C -0.2552(5) 0.1657(8) 0.1164(4) 0.1(7) Uiso 1 1 d D . . . .
C11_4 C -0.2423(4) 0.1605(6) 0.1050(3) 2(3) Uiso 1 1 d D . . . .
C01_5 C -0.2538(6) 0.1302(4) 0.1595(4) 0.2(6) Uiso 1 1 d D . . . .
C02_5 C -0.2617(8) 0.1452(5) 0.1502(4) 0.3(7) Uiso 1 1 d D . . . .
N1_5 N -0.2554(8) 0.1656(4) 0.1512(4) 0.3(8) Uiso 1 1 d D . . . .
C03_5 C -0.2412(9) 0.1718(4) 0.1610(5) 0.2(7) Uiso 1 1 d D . . . .
C04_5 C -0.2334(10) 0.1574(3) 0.1708(5) 0.4(6) Uiso 1 1 d D . . . .
C05_5 C -0.2387(7) 0.1359(3) 0.1698(4) 0.0(4) Uiso 1 1 d D . . . .
C06_5 C -0.2295(9) 0.1205(4) 0.1803(5) 0.8(8) Uiso 1 1 d D . . . .
C07_5 C -0.2339(8) 0.0990(3) 0.1814(4) 0.0(15) Uiso 1 1 d D . . . .
O1_5 O -0.2472(8) 0.0894(4) 0.1723(5) 2(3) Uiso 1 1 d D . . . .
C08_5 C -0.2419(18) 0.0735(12) 0.1630(8) 0.7(9) Uiso 1 1 d D . . . .
Se1_5 Se -0.210(2) 0.125(3) 0.1959(15) 0.5(2) Uiso 1 1 d . . . . .
C18_5 C -0.2424(12) 0.0587(11) 0.2013(16) 2(4) Uiso 1 1 d D . . . .
O2_5 O -0.2249(7) 0.0682(3) 0.1955(4) 0.0(15) Uiso 1 1 d D . . . .
C17_5 C -0.2231(7) 0.0889(3) 0.1924(4) 1.7(11) Uiso 1 1 d D . . . .
C16_5 C -0.2103(8) 0.1023(3) 0.2003(4) 0.1(9) Uiso 1 1 d D . . . .
C15_5 C -0.1966(8) 0.0963(4) 0.2127(4) 0.2(4) Uiso 1 1 d D . . . .
C14_5 C -0.1846(8) 0.1120(4) 0.2196(5) 0.0(4) Uiso 1 1 d D . . . .
C13_5 C -0.1715(9) 0.1068(5) 0.2309(5) 2(3) Uiso 1 1 d D . . . .
N2_5 N -0.1715(8) 0.0869(5) 0.2362(4) 0.2(4) Uiso 1 1 d D . . . .
C12_5 C -0.1831(8) 0.0715(5) 0.2301(4) 0.2(7) Uiso 1 1 d D . . . .
C11_5 C -0.1958(6) 0.0758(4) 0.2184(3) 0.4(17) Uiso 1 1 d D . . . .
C01_6 C -0.1057(5) 0.0442(4) 0.2256(5) 2(6) Uiso 1 1 d D . . . .
C02_6 C -0.1222(6) 0.0521(5) 0.2337(6) 2(5) Uiso 1 1 d D . . . .
N1_6 N -0.1253(6) 0.0731(5) 0.2348(6) 0.1(4) Uiso 1 1 d D . . . .
C03_6 C -0.1122(7) 0.0870(4) 0.2283(6) 2(4) Uiso 1 1 d D . . . .
C04_6 C -0.0961(7) 0.0798(3) 0.2196(6) 0.1(8) Uiso 1 1 d D . . . .
C05_6 C -0.0917(6) 0.0580(3) 0.2186(5) 2(6) Uiso 1 1 d D . . . .
C06_6 C -0.0736(6) 0.0506(3) 0.2095(6) 0.3(9) Uiso 1 1 d D . . . .
C07_6 C -0.0677(6) 0.0298(3) 0.2069(6) 1.0(14) Uiso 1 1 d D . . . .
O1_6 O -0.0783(7) 0.0134(3) 0.2126(6) 0.1(12) Uiso 1 1 d D . . . .
C08_6 C -0.0873(18) -0.0029(11) 0.2051(10) 0.4(9) Uiso 1 1 d D . . . .
Se1_6 Se -0.056(3) 0.065(3) 0.1996(15) 0.4(2) Uiso 1 1 d . . . . .
C18_6 C -0.033(2) -0.0055(10) 0.2028(10) 0.2(5) Uiso 1 1 d D . . . .
O2_6 O -0.0415(7) 0.0094(3) 0.1940(5) 0.7(6) Uiso 1 1 d D . . . .
C17_6 C -0.0500(6) 0.0279(3) 0.1981(5) 0.3(14) Uiso 1 1 d D . . . .
C16_6 C -0.0417(6) 0.0472(3) 0.1938(6) 0.3(9) Uiso 1 1 d D . . . .
C15_6 C -0.0228(6) 0.0506(3) 0.1843(5) 0.2(6) Uiso 1 1 d D . . . .
C14_6 C -0.0160(7) 0.0713(3) 0.1814(6) 0.2(6) Uiso 1 1 d D . . . .
C13_6 C 0.0009(7) 0.0748(4) 0.1723(6) 0.2(6) Uiso 1 1 d D . . . .
N2_6 N 0.0122(6) 0.0584(5) 0.1673(6) 0.1(4) Uiso 1 1 d D . . . .
C12_6 C 0.0068(6) 0.0383(5) 0.1702(5) 0.5(9) Uiso 1 1 d D . . . .
C11_6 C -0.0106(5) 0.0340(4) 0.1788(5) 0.3(7) Uiso 1 1 d D . . . .
C01_7 C -0.0166(5) 0.0353(4) 0.3275(4) 0.2(6) Uiso 1 1 d D . . . .
C02_7 C 0.0013(6) 0.0392(5) 0.3356(5) 0.2(5) Uiso 1 1 d D . . . .
N1_7 N 0.0113(6) 0.0580(6) 0.3347(5) 0.0(4) Uiso 1 1 d D . . . .
C03_7 C 0.0046(6) 0.0732(6) 0.3257(6) 0.6(8) Uiso 1 1 d D . . . .
C04_7 C -0.0138(6) 0.0703(5) 0.3179(6) 0.4(9) Uiso 1 1 d D . . . .
C05_7 C -0.0243(6) 0.0508(4) 0.3181(5) 0.3(8) Uiso 1 1 d D . . . .
C06_7 C -0.0438(6) 0.0477(5) 0.3091(5) 0.6(14) Uiso 1 1 d D . . . .
C07_7 C -0.0564(6) 0.0298(4) 0.3084(5) 1.2(13) Uiso 1 1 d D . . . .
O1_7 O -0.0522(6) 0.0125(4) 0.3162(5) 0.4(4) Uiso 1 1 d D . . . .
C08_7 C -0.0643(15) 0.0048(14) 0.3272(8) 2(2) Uiso 1 1 d D . . . .
Se1_7 Se -0.054(2) 0.069(3) 0.2976(14) 0.4(2) Uiso 1 1 d . . . . .
C18_7 C -0.0843(19) -0.0018(10) 0.2891(12) 2(4) Uiso 1 1 d D . . . .
O2_7 O -0.0878(7) 0.0165(5) 0.2966(6) 2(4) Uiso 1 1 d D . . . .
C17_7 C -0.0734(6) 0.0317(4) 0.2990(5) 1(6) Uiso 1 1 d D . . . .
C16_7 C -0.0743(6) 0.0511(5) 0.2921(5) 0.1(7) Uiso 1 1 d D . . . .
C15_7 C -0.0909(5) 0.0585(4) 0.2818(5) 0.2(4) Uiso 1 1 d D . . . .
C14_7 C -0.0891(6) 0.0785(5) 0.2755(5) 0.1(5) Uiso 1 1 d D . . . .
C13_7 C -0.1047(7) 0.0859(5) 0.2664(6) 0.4(6) Uiso 1 1 d D . . . .
N2_7 N -0.1205(6) 0.0730(6) 0.2623(5) 0.0(4) Uiso 1 1 d D . . . .
C12_7 C -0.1225(6) 0.0533(5) 0.2676(5) 0.2(4) Uiso 1 1 d D . . . .
C11_7 C -0.1079(5) 0.0457(4) 0.2774(4) 0.0(4) Uiso 1 1 d D . . . .
C01_8 C 0.1806(4) 0.0625(5) 0.2815(4) 0.7(11) Uiso 1 1 d D . . . .
C02_8 C 0.1947(5) 0.0721(6) 0.2722(5) 0.6(8) Uiso 1 1 d D . . . .
N1_8 N 0.1904(6) 0.0914(6) 0.2668(5) 0.2(7) Uiso 1 1 d D . . . .
C03_8 C 0.1723(6) 0.1016(6) 0.2700(6) 0.9(13) Uiso 1 1 d D . . . .
C04_8 C 0.1584(6) 0.0931(5) 0.2799(6) 0.1(5) Uiso 1 1 d D . . . .
C05_8 C 0.1618(5) 0.0727(5) 0.2854(5) 0.0(5) Uiso 1 1 d D . . . .
C06_8 C 0.1457(5) 0.0632(5) 0.2953(5) 1.1(11) Uiso 1 1 d D . . . .
C07_8 C 0.1470(5) 0.0437(5) 0.3021(5) 0.4(10) Uiso 1 1 d D . . . .
O1_8 O 0.1637(5) 0.0309(5) 0.3004(5) 2(3) Uiso 1 1 d D . . . .
C08_8 C 0.1760(14) 0.0228(19) 0.3111(7) 0.9(15) Uiso 1 1 d D . . . .
Se1_8 Se 0.123(3) 0.076(3) 0.3016(16) 0.4(2) Uiso 1 1 d . . . . .
C18_8 C 0.137(2) 0.0024(7) 0.3155(13) 2(3) Uiso 1 1 d D . . . .
O2_8 O 0.1273(7) 0.0215(5) 0.3185(6) 0.3(5) Uiso 1 1 d D . . . .
C17_8 C 0.1298(5) 0.0394(5) 0.3109(5) 0.5(8) Uiso 1 1 d D . . . .
C16_8 C 0.1146(5) 0.0553(5) 0.3111(6) 0.5(8) Uiso 1 1 d D . . . .
C15_8 C 0.0944(5) 0.0556(5) 0.3196(5) 0.0(11) Uiso 1 1 d D . . . .
C14_8 C 0.0804(5) 0.0727(6) 0.3180(6) 2(4) Uiso 1 1 d D . . . .
C13_8 C 0.0622(6) 0.0737(6) 0.3262(6) 0.3(10) Uiso 1 1 d D . . . .
N2_8 N 0.0566(5) 0.0573(6) 0.3345(5) 0.3(5) Uiso 1 1 d D . . . .
C12_8 C 0.0691(5) 0.0402(6) 0.3359(5) 0(4) Uiso 1 1 d D . . . .
C11_8 C 0.0881(5) 0.0389(5) 0.3285(4) 2(5) Uiso 1 1 d D . . . .
C01_9 C 0.0857(5) 0.0436(4) 0.1745(4) 0.0(4) Uiso 1 1 d D . . . .
C02_9 C 0.0675(6) 0.0459(5) 0.1664(5) 0.0(4) Uiso 1 1 d D . . . .
N1_9 N 0.0568(6) 0.0643(6) 0.1665(5) 0.0(4) Uiso 1 1 d D . . . .
C03_9 C 0.0629(6) 0.0806(6) 0.1747(6) 0.7(8) Uiso 1 1 d D . . . .
C04_9 C 0.0813(6) 0.0793(5) 0.1826(6) 0.0(4) Uiso 1 1 d D . . . .
C05_9 C 0.0926(5) 0.0602(4) 0.1833(5) 0.4(5) Uiso 1 1 d D . . . .
C06_9 C 0.1123(6) 0.0589(4) 0.1922(5) 0.2(9) Uiso 1 1 d D . . . .
C07_9 C 0.1256(5) 0.0416(4) 0.1938(5) 0.4(7) Uiso 1 1 d D . . . .
O1_9 O 0.1221(6) 0.0234(4) 0.1868(5) 0(3) Uiso 1 1 d D . . . .
C08_9 C 0.1362(13) 0.0135(12) 0.1778(10) 2(4) Uiso 1 1 d D . . . .
Se1_9 Se 0.120(2) 0.081(3) 0.2020(14) 0.3(2) Uiso 1 1 d . . . . .
C18_9 C 0.1545(16) 0.0110(9) 0.2110(15) 0.4(6) Uiso 1 1 d D . . . .
O2_9 O 0.1579(6) 0.0310(4) 0.2058(7) 2(3) Uiso 1 1 d D . . . .
C17_9 C 0.1427(6) 0.0453(4) 0.2028(5) 0.5(12) Uiso 1 1 d D . . . .
C16_9 C 0.1433(6) 0.0656(4) 0.2084(5) 0.4(9) Uiso 1 1 d D . . . .
C15_9 C 0.1600(5) 0.0748(4) 0.2179(4) 0.1(7) Uiso 1 1 d D . . . .
C14_9 C 0.1577(6) 0.0955(5) 0.2231(6) 0.3(7) Uiso 1 1 d D . . . .
C13_9 C 0.1730(7) 0.1043(5) 0.2318(6) 0.0(5) Uiso 1 1 d D . . . .
N2_9 N 0.1893(6) 0.0925(5) 0.2365(5) 0.5(5) Uiso 1 1 d D . . . .
C12_9 C 0.1917(6) 0.0723(5) 0.2323(5) 0.0(5) Uiso 1 1 d D . . . .
C11_9 C 0.1772(5) 0.0630(4) 0.2231(4) 0.5(8) Uiso 1 1 d D . . . .
C01_10 C 0.2576(5) 0.1112(4) 0.2212(4) 1.5(15) Uiso 1 1 d D . . . .
C02_10 C 0.2435(6) 0.1041(5) 0.2315(4) 0.1(6) Uiso 1 1 d D . . . .
N1_10 N 0.2269(6) 0.1161(6) 0.2353(4) 0.5(5) Uiso 1 1 d D . . . .
C03_10 C 0.2236(7) 0.1353(6) 0.2295(5) 0.0(7) Uiso 1 1 d D . . . .
C04_10 C 0.2366(6) 0.1426(6) 0.2187(5) 2(4) Uiso 1 1 d D . . . .
C05_10 C 0.2547(5) 0.1310(5) 0.2148(4) 0(2) Uiso 1 1 d D . . . .
C06_10 C 0.2690(6) 0.1396(5) 0.2033(5) 2(2) Uiso 1 1 d D . . . .
C07_10 C 0.2870(6) 0.1300(4) 0.1979(5) 0.1(11) Uiso 1 1 d D . . . .
O1_10 O 0.2933(7) 0.1107(5) 0.2023(6) 2(3) Uiso 1 1 d D . . . .
C08_10 C 0.290(5) 0.0921(6) 0.1952(14) 2(4) Uiso 1 1 d D . . . .
Se1_10 Se 0.263(3) 0.169(3) 0.1935(15) 0.4(2) Uiso 1 1 d . . . . .
C18_10 C 0.3353(9) 0.137(6) 0.1866(14) 2(4) Uiso 1 1 d D . . . .
O2_10 O 0.3152(6) 0.1362(6) 0.1809(5) 0.1(9) Uiso 1 1 d D . . . .
C17_10 C 0.2973(5) 0.1420(5) 0.1876(5) 1.6(15) Uiso 1 1 d D . . . .
C16_10 C 0.2876(6) 0.1613(5) 0.1848(5) 0(2) Uiso 1 1 d D . . . .
C15_10 C 0.2947(6) 0.1778(5) 0.1743(5) 0.3(5) Uiso 1 1 d D . . . .
C14_10 C 0.2833(7) 0.1968(5) 0.1732(5) 0.0(4) Uiso 1 1 d D . . . .
C13_10 C 0.2891(7) 0.2119(6) 0.1632(5) 0.9(12) Uiso 1 1 d D . . . .
N2_10 N 0.3069(6) 0.2094(5) 0.1555(5) 0.1(6) Uiso 1 1 d D . . . .
C12_10 C 0.3187(6) 0.1917(5) 0.1566(5) 0.2(6) Uiso 1 1 d D . . . .
C11_10 C 0.3130(5) 0.1758(5) 0.1660(4) 0(2) Uiso 1 1 d D . . . .
C01_11 C 0.2875(4) 0.2014(7) 0.1066(3) 0.4(6) Uiso 1 1 d D . . . .
C02_11 C 0.2986(4) 0.2084(9) 0.1184(4) 0.0(5) Uiso 1 1 d D . . . .
N1_11 N 0.2893(5) 0.2208(9) 0.1282(4) 0.3(5) Uiso 1 1 d D . . . .
C03_11 C 0.2691(6) 0.2271(11) 0.1267(4) 0.3(6) Uiso 1 1 d D . . . .
C04_11 C 0.2570(5) 0.2198(9) 0.1153(4) 0.0(4) Uiso 1 1 d D . . . .
C05_11 C 0.2664(4) 0.2076(8) 0.1045(3) 0.3(7) Uiso 1 1 d D . . . .
C06_11 C 0.2533(4) 0.2007(8) 0.0920(4) 0.3(9) Uiso 1 1 d D . . . .
C07_11 C 0.2597(4) 0.1879(8) 0.0808(4) 0.3(6) Uiso 1 1 d D . . . .
O1_11 O 0.2794(4) 0.1799(8) 0.0802(5) 2(3) Uiso 1 1 d D . . . .
C08_11 C 0.2848(9) 0.1605(10) 0.0748(16) 2(4) Uiso 1 1 d D . . . .
Se1_11 Se 0.227(2) 0.208(2) 0.0879(13) 0.3(2) Uiso 1 1 d . . . . .
C18_11 C 0.2612(13) 0.176(2) 0.0485(7) 0.6(9) Uiso 1 1 d D . . . .
O2_11 O 0.2464(5) 0.1723(9) 0.0590(4) 0.5(5) Uiso 1 1 d D . . . .
C17_11 C 0.2439(4) 0.1840(9) 0.0708(4) 0.5(10) Uiso 1 1 d D . . . .
C16_11 C 0.2247(4) 0.1936(10) 0.0740(4) 0.3(6) Uiso 1 1 d D . . . .
C15_11 C 0.2045(4) 0.1922(8) 0.0656(4) 0.0(4) Uiso 1 1 d D . . . .
C14_11 C 0.1867(4) 0.2035(10) 0.0702(5) 0.0(4) Uiso 1 1 d D . . . .
C13_11 C 0.1678(4) 0.2020(11) 0.0628(5) 0.4(6) Uiso 1 1 d D . . . .
N2_11 N 0.1669(4) 0.1913(9) 0.0504(4) 0.0(4) Uiso 1 1 d D . . . .
C12_11 C 0.1838(4) 0.1808(9) 0.0453(4) 0.1(6) Uiso 1 1 d D . . . .
C11_11 C 0.2029(4) 0.1812(8) 0.0527(3) 0.0(4) Uiso 1 1 d D . . . .
C01_12 C 0.3464(6) 0.3498(4) 0.0561(3) 2(2) Uiso 1 1 d D . . . .
C02_12 C 0.3433(8) 0.3691(5) 0.0494(4) 0.2(9) Uiso 1 1 d D . . . .
N1_12 N 0.3295(8) 0.3832(4) 0.0548(4) 0.0(4) Uiso 1 1 d D . . . .
C03_12 C 0.3181(9) 0.3789(5) 0.0666(5) 0.4(5) Uiso 1 1 d D . . . .
C04_12 C 0.3212(9) 0.3601(5) 0.0739(4) 0.8(7) Uiso 1 1 d D . . . .
C05_12 C 0.3347(7) 0.3445(4) 0.0683(3) 0.0(5) Uiso 1 1 d D . . . .
C06_12 C 0.3374(8) 0.3239(5) 0.0762(4) 0.5(8) Uiso 1 1 d D . . . .
C07_12 C 0.3507(6) 0.3073(4) 0.0726(3) 0.4(9) Uiso 1 1 d D . . . .
O1_12 O 0.3637(7) 0.3085(5) 0.0613(4) 0.6(12) Uiso 1 1 d D . . . .
C08_12 C 0.3834(10) 0.318(2) 0.0612(10) 2(4) Uiso 1 1 d D . . . .
Se1_12 Se 0.325(3) 0.316(3) 0.0890(17) 0.4(2) Uiso 1 1 d . . . . .
C18_12 C 0.362(3) 0.2596(14) 0.0689(7) 2(4) Uiso 1 1 d D . . . .
O2_12 O 0.3611(8) 0.2725(5) 0.0807(4) 0.2(9) Uiso 1 1 d D . . . .
C17_12 C 0.3497(7) 0.2903(4) 0.0820(4) 2(2) Uiso 1 1 d D . . . .
C16_12 C 0.3360(8) 0.2935(4) 0.0933(4) 0.0(8) Uiso 1 1 d D . . . .
C15_12 C 0.3315(7) 0.2783(4) 0.1053(3) 0.0(5) Uiso 1 1 d D . . . .
C14_12 C 0.3159(8) 0.2834(5) 0.1154(4) 0.0(4) Uiso 1 1 d D . . . .
C13_12 C 0.3118(9) 0.2699(6) 0.1267(4) 0.9(9) Uiso 1 1 d D . . . .
N2_12 N 0.3213(8) 0.2509(5) 0.1273(4) 0.1(4) Uiso 1 1 d D . . . .
C12_12 C 0.3357(8) 0.2449(5) 0.1175(4) 0.2(5) Uiso 1 1 d D . . . .
C11_12 C 0.3408(7) 0.2582(4) 0.1063(3) 0.0(4) Uiso 1 1 d D . . . .
C01_13 C 0.1912(3) 0.3933(16) -0.0293(2) 0.1(5) Uiso 1 1 d D . . . .
C02_13 C 0.1700(4) 0.391(2) -0.0326(3) 0.3(7) Uiso 1 1 d D . . . .
N1_13 N 0.1554(3) 0.390(2) -0.0221(3) 0.3(5) Uiso 1 1 d D . . . .
C03_13 C 0.1609(3) 0.392(3) -0.0083(3) 0.3(5) Uiso 1 1 d D . . . .
C04_13 C 0.1821(3) 0.393(2) -0.0045(2) 0.4(6) Uiso 1 1 d D . . . .
C05_13 C 0.1977(3) 0.3952(15) -0.0150(2) 0.5(7) Uiso 1 1 d D . . . .
C06_13 C 0.2205(3) 0.3969(18) -0.0106(2) 0.1(8) Uiso 1 1 d D . . . .
C07_13 C 0.2380(3) 0.3983(15) -0.01958(19) 0.8(10) Uiso 1 1 d D . . . .
O1_13 O 0.2360(4) 0.3975(10) -0.03384(19) 1.2(18) Uiso 1 1 d D . . . .
C08_13 C 0.230(3) 0.4138(13) -0.0424(7) 0.4(7) Uiso 1 1 d D . . . .
Se1_13 Se 0.233(3) 0.399(2) 0.0056(17) 0.4(2) Uiso 1 1 d . . . . .
C18_13 C 0.2842(13) 0.3875(14) -0.0284(10) 2(3) Uiso 1 1 d D . . . .
O2_13 O 0.2762(3) 0.4016(11) -0.0187(2) 1.0(9) Uiso 1 1 d D . . . .
C17_13 C 0.2571(3) 0.4003(16) -0.0124(2) 0.3(10) Uiso 1 1 d D . . . .
C16_13 C 0.2551(3) 0.4009(19) 0.0023(2) 0.8(7) Uiso 1 1 d D . . . .
C15_13 C 0.2726(3) 0.4029(18) 0.0131(2) 0.0(4) Uiso 1 1 d D . . . .
C14_13 C 0.2676(4) 0.404(2) 0.0277(2) 0.5(5) Uiso 1 1 d D . . . .
C13_13 C 0.2835(5) 0.405(3) 0.0378(2) 2(4) Uiso 1 1 d D . . . .
N2_13 N 0.3038(4) 0.408(2) 0.0337(3) 0.0(4) Uiso 1 1 d D . . . .
C12_13 C 0.3093(4) 0.407(2) 0.0198(3) 0.0(4) Uiso 1 1 d D . . . .
C11_13 C 0.2939(3) 0.4052(16) 0.0093(2) 1.5(11) Uiso 1 1 d D . . . .
C01_14 C 0.1539(10) 0.2202(4) 0.0073(3) 0.2(6) Uiso 1 1 d D . . . .
C02_14 C 0.1544(13) 0.2043(4) 0.0175(3) 0.2(4) Uiso 1 1 d D . . . .
N1_14 N 0.1477(13) 0.2081(4) 0.0309(3) 0.1(4) Uiso 1 1 d D . . . .
C03_14 C 0.1412(15) 0.2275(5) 0.0349(3) 0.2(6) Uiso 1 1 d D . . . .
C04_14 C 0.1397(14) 0.2436(5) 0.0250(3) 0.0(4) Uiso 1 1 d D . . . .
C05_14 C 0.1469(11) 0.2405(4) 0.0110(3) 0.4(4) Uiso 1 1 d D . . . .
C06_14 C 0.1456(13) 0.2584(4) 0.0004(3) 0.0(6) Uiso 1 1 d D . . . .
C07_14 C 0.1516(11) 0.2580(4) -0.0138(2) 0.6(5) Uiso 1 1 d D . . . .
O1_14 O 0.1599(11) 0.2405(5) -0.0198(3) 0.2(7) Uiso 1 1 d D . . . .
C08_14 C 0.153(2) 0.2315(13) -0.0323(7) 2(3) Uiso 1 1 d D . . . .
Se1_14 Se 0.136(2) 0.290(3) 0.0013(18) 0.3(2) Uiso 1 1 d . . . . .
C18_14 C 0.1739(14) 0.287(4) -0.0394(10) 2(4) Uiso 1 1 d D . . . .
O2_14 O 0.1539(10) 0.2807(5) -0.0345(2) 2(3) Uiso 1 1 d D . . . .
C17_14 C 0.1489(10) 0.2772(4) -0.0208(2) 0.0(7) Uiso 1 1 d D . . . .
C16_14 C 0.1404(12) 0.2930(4) -0.0122(3) 2(2) Uiso 1 1 d D . . . .
C15_14 C 0.1354(11) 0.3154(4) -0.0165(3) 0.0(6) Uiso 1 1 d D . . . .
C14_14 C 0.1262(13) 0.3292(4) -0.0066(3) 2(4) Uiso 1 1 d D . . . .
C13_14 C 0.1222(15) 0.3500(5) -0.0102(4) 0.0(5) Uiso 1 1 d D . . . .
N2_14 N 0.1250(12) 0.3567(4) -0.0237(4) 0.2(5) Uiso 1 1 d D . . . .
C12_14 C 0.1332(12) 0.3438(4) -0.0337(3) 0.0(4) Uiso 1 1 d D . . . .
C11_14 C 0.1384(10) 0.3231(4) -0.0304(3) 1.5(13) Uiso 1 1 d D . . . .
C01_15 C 0.0707(3) 0.3883(16) -0.0491(2) 2(2) Uiso 1 1 d D . . . .
C02_15 C 0.0913(3) 0.391(2) -0.0444(3) 0.1(5) Uiso 1 1 d D . . . .
N1_15 N 0.0955(4) 0.392(2) -0.0303(3) 0.5(6) Uiso 1 1 d D . . . .
C03_15 C 0.0801(4) 0.390(3) -0.0205(3) 0.7(12) Uiso 1 1 d D . . . .
C04_15 C 0.0592(4) 0.389(2) -0.0248(2) 0.6(8) Uiso 1 1 d D . . . .
C05_15 C 0.0541(3) 0.3863(18) -0.0392(2) 0.3(8) Uiso 1 1 d D . . . .
C06_15 C 0.0313(3) 0.3835(18) -0.0436(2) 0.2(6) Uiso 1 1 d D . . . .
C07_15 C 0.0235(3) 0.3822(14) -0.0574(2) 0.5(10) Uiso 1 1 d D . . . .
O1_15 O 0.0363(4) 0.3832(9) -0.0688(2) 0.8(9) Uiso 1 1 d D . . . .
C08_15 C 0.042(2) 0.3663(12) -0.0771(10) 2(4) Uiso 1 1 d D . . . .
Se1_15 Se 0.008(2) 0.382(2) -0.0299(15) 0.3(2) Uiso 1 1 d . . . . .
C18_15 C -0.006(2) 0.3891(19) -0.0824(6) 2(4) Uiso 1 1 d D . . . .
O2_15 O -0.0096(4) 0.3778(15) -0.0701(2) 1(3) Uiso 1 1 d D . . . .
C17_15 C 0.0016(3) 0.3795(15) -0.05798(19) 1.4(16) Uiso 1 1 d D . . . .
C16_15 C -0.0081(3) 0.3789(19) -0.0447(2) 0.0(5) Uiso 1 1 d D . . . .
C15_15 C -0.0314(3) 0.3770(17) -0.0417(2) 1.3(14) Uiso 1 1 d D . . . .
C14_15 C -0.0384(4) 0.376(2) -0.0276(2) 0.0(4) Uiso 1 1 d D . . . .
C13_15 C -0.0599(4) 0.374(3) -0.0246(3) 1.2(14) Uiso 1 1 d D . . . .
N2_15 N -0.0739(3) 0.372(2) -0.0353(3) 0.2(5) Uiso 1 1 d D . . . .
C12_15 C -0.0678(3) 0.372(2) -0.0490(3) 0.2(6) Uiso 1 1 d D . . . .
C11_15 C -0.0466(3) 0.3745(17) -0.0525(2) 2(2) Uiso 1 1 d D . . . .
C01_16 C -0.1073(10) 0.3122(3) -0.0250(3) 0.7(8) Uiso 1 1 d D . . . .
C02_16 C -0.1047(13) 0.3335(4) -0.0280(4) 0.1(6) Uiso 1 1 d D . . . .
N1_16 N -0.0966(13) 0.3466(3) -0.0181(4) 0.0(3) Uiso 1 1 d D . . . .
C03_16 C -0.0905(15) 0.3394(4) -0.0052(4) 1(4) Uiso 1 1 d D . . . .
C04_16 C -0.0937(14) 0.3184(4) -0.0016(4) 2(5) Uiso 1 1 d D . . . .
C05_16 C -0.1012(10) 0.3040(3) -0.0118(3) 0.0(4) Uiso 1 1 d D . . . .
C06_16 C -0.1039(12) 0.2811(3) -0.0077(3) 0.8(9) Uiso 1 1 d D . . . .
C07_16 C -0.1121(9) 0.2651(3) -0.0162(3) 0.0(8) Uiso 1 1 d D . . . .
O1_16 O -0.1182(10) 0.2686(4) -0.0297(3) 0.7(7) Uiso 1 1 d D . . . .
C08_16 C -0.1078(19) 0.262(3) -0.0417(4) 0.3(5) Uiso 1 1 d D . . . .
Se1_16 Se -0.102(2) 0.273(3) 0.0053(18) 0.3(2) Uiso 1 1 d . . . . .
C18_16 C -0.1391(9) 0.2245(16) -0.0214(15) 1.1(14) Uiso 1 1 d D . . . .
O2_16 O -0.1193(8) 0.2274(3) -0.0156(4) 0.2(7) Uiso 1 1 d D . . . .
C17_16 C -0.1122(10) 0.2453(3) -0.0096(3) 2(2) Uiso 1 1 d D . . . .
C16_16 C -0.1045(12) 0.2456(3) 0.0043(3) 0.0(6) Uiso 1 1 d D . . . .
C15_16 C -0.1021(10) 0.2270(3) 0.0141(3) 0.3(6) Uiso 1 1 d D . . . .
C14_16 C -0.0947(14) 0.2303(4) 0.0281(3) 0.0(5) Uiso 1 1 d D . . . .
C13_16 C -0.0918(16) 0.2133(5) 0.0372(4) 2(3) Uiso 1 1 d D . . . .
N2_16 N -0.0981(13) 0.1938(4) 0.0333(3) 0.0(4) Uiso 1 1 d D . . . .
C12_16 C -0.1062(12) 0.1901(3) 0.0202(4) 0.5(7) Uiso 1 1 d D . . . .
C11_16 C -0.1084(10) 0.2064(3) 0.0105(3) 0.0(4) Uiso 1 1 d D . . . .
C01_17 C -0.2678(3) 0.3593(16) 0.0116(2) 0.3(6) Uiso 1 1 d D . . . .
C02_17 C -0.2844(3) 0.359(2) 0.0213(3) 0.0(4) Uiso 1 1 d D . . . .
N1_17 N -0.2806(4) 0.361(2) 0.0353(3) 0.0(5) Uiso 1 1 d D . . . .
C03_17 C -0.2610(5) 0.364(3) 0.0404(2) 1(2) Uiso 1 1 d D . . . .
C04_17 C -0.2438(4) 0.364(3) 0.0312(2) 2(4) Uiso 1 1 d D . . . .
C05_17 C -0.2469(3) 0.3621(17) 0.0164(2) 0.0(9) Uiso 1 1 d D . . . .
C06_17 C -0.2284(4) 0.3643(16) 0.0065(2) 2(4) Uiso 1 1 d D . . . .
C07_17 C -0.2284(3) 0.3615(14) -0.0082(2) 1(3) Uiso 1 1 d D . . . .
O1_17 O -0.2465(4) 0.3580(12) -0.0154(3) 0.5(9) Uiso 1 1 d D . . . .
C08_17 C -0.2531(13) 0.3689(18) -0.0273(8) 0.6(8) Uiso 1 1 d D . . . .
Se1_17 Se -0.213(4) 0.369(3) 0.006(2) 0.3(2) Uiso 1 1 d . . . . .
C18_17 C -0.1910(15) 0.3471(15) -0.0344(6) 1.3(17) Uiso 1 1 d D . . . .
O2_17 O -0.2046(4) 0.3614(11) -0.0285(2) 0.8(7) Uiso 1 1 d D . . . .
C17_17 C -0.2085(3) 0.3635(12) -0.01443(19) 0.3(7) Uiso 1 1 d D . . . .
C16_17 C -0.1923(3) 0.3665(18) -0.0047(2) 0.9(9) Uiso 1 1 d D . . . .
C15_17 C -0.1691(3) 0.3687(16) -0.0079(2) 0.0(5) Uiso 1 1 d D . . . .
C14_17 C -0.1549(4) 0.373(2) 0.0032(3) 2(5) Uiso 1 1 d D . . . .
C13_17 C -0.1334(4) 0.374(3) 0.0006(3) 2(4) Uiso 1 1 d D . . . .
N2_17 N -0.1261(3) 0.374(2) -0.0129(4) 0.0(3) Uiso 1 1 d D . . . .
C12_17 C -0.1393(3) 0.370(2) -0.0240(3) 0.5(10) Uiso 1 1 d D . . . .
C11_17 C -0.1608(3) 0.3680(15) -0.0218(2) 0.4(5) Uiso 1 1 d D . . . .
C01_18 C -0.3093(5) 0.2116(4) 0.1081(4) 0.2(5) Uiso 1 1 d D . . . .
C02_18 C -0.3005(6) 0.1976(5) 0.1179(5) 0.5(8) Uiso 1 1 d D . . . .
N1_18 N -0.2815(6) 0.2017(6) 0.1238(5) 0.2(4) Uiso 1 1 d D . . . .
C03_18 C -0.2705(6) 0.2192(7) 0.1203(6) 0.3(9) Uiso 1 1 d D . . . .
C04_18 C -0.2791(6) 0.2341(6) 0.1111(5) 1.0(18) Uiso 1 1 d D . . . .
C05_18 C -0.2984(5) 0.2300(5) 0.1042(5) 0.0(5) Uiso 1 1 d D . . . .
C06_18 C -0.3069(5) 0.2458(6) 0.0937(5) 1.1(18) Uiso 1 1 d D . . . .
C07_18 C -0.3260(5) 0.2447(5) 0.0864(5) 0.3(6) Uiso 1 1 d D . . . .
O1_18 O -0.3394(5) 0.2284(5) 0.0883(5) 0.5(6) Uiso 1 1 d D . . . .
C08_18 C -0.3522(15) 0.2253(19) 0.0999(8) 2(3) Uiso 1 1 d D . . . .
Se1_18 Se -0.296(3) 0.269(3) 0.0903(18) 0.4(2) Uiso 1 1 d . . . . .
C18_18 C -0.3545(14) 0.2507(13) 0.0596(9) 2(3) Uiso 1 1 d D . . . .
O2_18 O -0.3473(5) 0.2647(5) 0.0697(5) 0.2(5) Uiso 1 1 d D . . . .
C17_18 C -0.3299(5) 0.2621(5) 0.0777(5) 1.2(11) Uiso 1 1 d D . . . .
C16_18 C -0.3136(6) 0.2768(6) 0.0776(6) 0.8(15) Uiso 1 1 d D . . . .
C15_18 C -0.3126(6) 0.2969(6) 0.0691(6) 0.6(14) Uiso 1 1 d D . . . .
C14_18 C -0.2948(7) 0.3101(7) 0.0702(7) 2(4) Uiso 1 1 d D . . . .
C13_18 C -0.2936(6) 0.3288(6) 0.0626(6) 0.3(14) Uiso 1 1 d D . . . .
N2_18 N -0.3096(6) 0.3345(6) 0.0539(6) 0.2(4) Uiso 1 1 d D . . . .
C12_18 C -0.3270(7) 0.3224(7) 0.0524(7) 0.8(9) Uiso 1 1 d D . . . .
C01_19 C -0.3698(4) 0.3689(7) 0.0596(3) 0.1(5) Uiso 1 1 d D . . . .
C02_19 C -0.3531(5) 0.3634(9) 0.0507(4) 0.4(6) Uiso 1 1 d D . . . .
N1_19 N -0.3334(4) 0.3706(9) 0.0535(4) 0.2(5) Uiso 1 1 d D . . . .
C03_19 C -0.3293(3) 0.3827(10) 0.0649(5) 0.7(9) Uiso 1 1 d D . . . .
C04_19 C -0.3456(3) 0.3893(10) 0.0737(5) 0.9(15) Uiso 1 1 d D . . . .
C05_19 C -0.3662(3) 0.3815(8) 0.0717(4) 0.3(7) Uiso 1 1 d D . . . .
C06_19 C -0.3836(3) 0.3883(10) 0.0816(5) 0.0(6) Uiso 1 1 d D . . . .
C07_19 C -0.4048(3) 0.3829(8) 0.0808(4) 0.2(6) Uiso 1 1 d D . . . .
O1_19 O -0.4123(4) 0.3702(8) 0.0704(4) 2(3) Uiso 1 1 d D . . . .
C08_19 C -0.4237(16) 0.3521(10) 0.0724(10) 2(5) Uiso 1 1 d D . . . .
Se1_19 Se -0.382(3) 0.404(2) 0.0995(14) 0.4(2) Uiso 1 1 d . . . . .
C18_19 C -0.4534(7) 0.397(3) 0.0845(12) 2(4) Uiso 1 1 d D . . . .
O2_19 O -0.4381(3) 0.3887(9) 0.0930(4) 0.4(8) Uiso 1 1 d D . . . .
C17_19 C -0.4171(3) 0.3916(8) 0.0916(4) 0.2(5) Uiso 1 1 d D . . . .
C16_19 C -0.4058(3) 0.4040(8) 0.1011(4) 0.1(5) Uiso 1 1 d D . . . .
C15_19 C -0.4144(3) 0.4163(7) 0.1135(4) 0.1(5) Uiso 1 1 d D . . . .
C14_19 C -0.4008(4) 0.4292(8) 0.1215(4) 0.0(5) Uiso 1 1 d D . . . .
C13_19 C -0.4084(5) 0.4402(10) 0.1333(5) 0.0(5) Uiso 1 1 d D . . . .
N2_19 N -0.4291(5) 0.4398(8) 0.1365(4) 0.2(4) Uiso 1 1 d D . . . .
C12_19 C -0.4429(4) 0.4283(8) 0.1287(4) 1(3) Uiso 1 1 d D . . . .
C11_19 C -0.4360(3) 0.4167(7) 0.1171(3) 0.3(8) Uiso 1 1 d D . . . .
C01_20 C -0.3945(4) 0.2441(6) 0.2191(4) 0.6(10) Uiso 1 1 d D . . . .
C02_20 C -0.4019(5) 0.2570(7) 0.2299(4) 0.6(9) Uiso 1 1 d D . . . .
N1_20 N -0.3895(6) 0.2723(7) 0.2354(4) 0.0(5) Uiso 1 1 d D . . . .
C03_20 C -0.3696(6) 0.2753(8) 0.2308(5) 0.6(6) Uiso 1 1 d D . . . .
C04_20 C -0.3619(5) 0.2635(7) 0.2194(5) 0.0(4) Uiso 1 1 d D . . . .
C05_20 C -0.3739(4) 0.2469(6) 0.2137(4) 0.0(5) Uiso 1 1 d D . . . .
C06_20 C -0.3650(5) 0.2340(6) 0.2017(5) 0.9(13) Uiso 1 1 d D . . . .
C07_20 C -0.3748(4) 0.2172(6) 0.1948(4) 0.6(8) Uiso 1 1 d D . . . .
O1_20 O -0.3946(4) 0.2112(7) 0.1980(5) 0.3(14) Uiso 1 1 d D . . . .
C08_20 C -0.4127(5) 0.219(3) 0.1916(16) 2(4) Uiso 1 1 d D . . . .
Se1_20 Se -0.341(3) 0.236(2) 0.1964(15) 0.4(2) Uiso 1 1 d . . . . .
C18_20 C -0.369(6) 0.1703(9) 0.1811(14) 2(4) Uiso 1 1 d D . . . .
O2_20 O -0.3680(5) 0.1909(6) 0.1765(5) 2(3) Uiso 1 1 d D . . . .
C17_20 C -0.3621(4) 0.2075(6) 0.1845(5) 0.1(13) Uiso 1 1 d D . . . .
C16_20 C -0.3422(4) 0.2166(7) 0.1832(5) 1.6(13) Uiso 1 1 d D . . . .
C15_20 C -0.3249(4) 0.2099(6) 0.1732(5) 0.0(7) Uiso 1 1 d D . . . .
C14_20 C -0.3053(4) 0.2204(8) 0.1736(5) 2(2) Uiso 1 1 d D . . . .
C13_20 C -0.2894(5) 0.2149(8) 0.1641(5) 0.1(7) Uiso 1 1 d D . . . .
N2_20 N -0.2918(5) 0.1982(7) 0.1554(5) 0.6(7) Uiso 1 1 d D . . . .
C12_20 C -0.3100(5) 0.1872(7) 0.1550(4) 0.0(5) Uiso 1 1 d D . . . .
C11_20 C -0.3267(4) 0.1927(5) 0.1638(4) 0.8(8) Uiso 1 1 d D . . . .
C01_21 C -0.1935(5) 0.0794(4) 0.2793(4) 2(6) Uiso 1 1 d D . . . .
C02_21 C -0.1782(6) 0.0744(5) 0.2693(5) 0.1(6) Uiso 1 1 d D . . . .
N1_21 N -0.1634(6) 0.0888(6) 0.2656(5) 0.3(6) Uiso 1 1 d D . . . .
C03_21 C -0.1631(7) 0.1082(6) 0.2715(6) 0.0(5) Uiso 1 1 d D . . . .
C04_21 C -0.1777(6) 0.1136(5) 0.2819(5) 2(5) Uiso 1 1 d D . . . .
C05_21 C -0.1940(5) 0.0995(4) 0.2856(4) 0(9) Uiso 1 1 d D . . . .
C06_21 C -0.2099(6) 0.1059(4) 0.2967(5) 2(8) Uiso 1 1 d D . . . .
C07_21 C -0.2263(6) 0.0937(4) 0.3020(5) 0(3) Uiso 1 1 d D . . . .
O1_21 O -0.2297(8) 0.0738(4) 0.2975(5) 2(4) Uiso 1 1 d D . . . .
C08_21 C -0.226(6) 0.0558(5) 0.3053(13) 2(4) Uiso 1 1 d D . . . .
Se1_21 Se -0.209(2) 0.135(3) 0.3048(14) 0.3(2) Uiso 1 1 d . . . . .
C18_21 C -0.2741(10) 0.090(2) 0.3123(10) 0.6(7) Uiso 1 1 d D . . . .
O2_21 O -0.2555(6) 0.0955(5) 0.3188(5) 2(3) Uiso 1 1 d D . . . .
C17_21 C -0.2385(6) 0.1040(4) 0.3122(5) 1.0(9) Uiso 1 1 d D . . . .
C16_21 C -0.2320(7) 0.1245(4) 0.3151(5) 0.1(11) Uiso 1 1 d D . . . .
C15_21 C -0.2419(6) 0.1399(4) 0.3253(5) 1.2(17) Uiso 1 1 d D . . . .
C14_21 C -0.2337(7) 0.1604(4) 0.3264(5) 0.0(4) Uiso 1 1 d D . . . .
C13_21 C -0.2421(7) 0.1746(5) 0.3361(6) 2(3) Uiso 1 1 d D . . . .
N2_21 N -0.2596(7) 0.1695(5) 0.3436(5) 0.0(4) Uiso 1 1 d D . . . .
C12_21 C -0.2685(6) 0.1502(5) 0.3425(5) 0.0(5) Uiso 1 1 d D . . . .
C11_21 C -0.2601(5) 0.1352(4) 0.3333(4) 2(4) Uiso 1 1 d D . . . .
C01_22 C -0.0784(6) 0.1112(4) 0.4341(4) 1(2) Uiso 1 1 d D . . . .
C02_22 C -0.0869(8) 0.1267(5) 0.4428(4) 0.7(8) Uiso 1 1 d D . . . .
N1_22 N -0.0811(8) 0.1471(4) 0.4413(4) 0.0(5) Uiso 1 1 d D . . . .
C03_22 C -0.0666(9) 0.1529(4) 0.4315(5) 2(4) Uiso 1 1 d D . . . .
C04_22 C -0.0586(9) 0.1381(3) 0.4220(5) 0.1(5) Uiso 1 1 d D . . . .
C05_22 C -0.0634(7) 0.1165(3) 0.4237(4) 0.2(5) Uiso 1 1 d D . . . .
C06_22 C -0.0539(9) 0.1006(3) 0.4136(5) 0.6(16) Uiso 1 1 d D . . . .
C07_22 C -0.0575(7) 0.0790(3) 0.4134(5) 0.6(16) Uiso 1 1 d D . . . .
O1_22 O -0.0716(7) 0.0698(4) 0.4223(5) 0.5(9) Uiso 1 1 d D . . . .
C08_22 C -0.0891(10) 0.0586(15) 0.4182(11) 2(3) Uiso 1 1 d D . . . .
Se1_22 Se -0.043(2) 0.107(3) 0.4006(17) 0.4(2) Uiso 1 1 d . . . . .
C18_22 C -0.039(3) 0.0321(7) 0.4108(10) 2(4) Uiso 1 1 d D . . . .
O2_22 O -0.0461(8) 0.0471(3) 0.4013(5) 2(4) Uiso 1 1 d D . . . .
C17_22 C -0.0455(7) 0.0682(3) 0.4033(4) 0.3(9) Uiso 1 1 d D . . . .
C16_22 C -0.0322(7) 0.0811(3) 0.3955(4) 1.4(12) Uiso 1 1 d D . . . .
C15_22 C -0.0163(6) 0.0743(3) 0.3845(4) 0.0(6) Uiso 1 1 d D . . . .
C14_22 C -0.0044(7) 0.0896(4) 0.3772(5) 2(3) Uiso 1 1 d D . . . .
C13_22 C 0.0108(8) 0.0836(5) 0.3674(6) 0.2(6) Uiso 1 1 d D . . . .
N2_22 N 0.0126(7) 0.0632(5) 0.3635(5) 0.2(4) Uiso 1 1 d D . . . .
C12_22 C 0.0009(7) 0.0480(4) 0.3698(5) 0.0(9) Uiso 1 1 d D . . . .
C11_22 C -0.0136(6) 0.0531(3) 0.3803(4) 2(3) Uiso 1 1 d D . . . .
C01_23 C -0.0329(3) 0.1664(8) 0.4789(4) 0.6(6) Uiso 1 1 d D . . . .
C02_23 C -0.0542(3) 0.1674(9) 0.4752(5) 0.0(4) Uiso 1 1 d D . . . .
N1_23 N -0.0603(3) 0.1781(10) 0.4635(4) 0.3(4) Uiso 1 1 d D . . . .
C03_23 C -0.0462(3) 0.1884(12) 0.4552(5) 2(4) Uiso 1 1 d D . . . .
C04_23 C -0.0248(3) 0.1871(11) 0.4582(4) 1(3) Uiso 1 1 d D . . . .
C05_23 C -0.0177(3) 0.1770(8) 0.4706(3) 0.0(5) Uiso 1 1 d D . . . .
C06_23 C 0.0056(3) 0.1762(10) 0.4738(4) 0.7(8) Uiso 1 1 d D . . . .
C07_23 C 0.0153(3) 0.1662(8) 0.4852(4) 0.2(7) Uiso 1 1 d D . . . .
O1_23 O 0.0041(4) 0.1550(8) 0.4948(4) 0.7(6) Uiso 1 1 d D . . . .
C08_23 C 0.009(2) 0.1348(9) 0.4993(12) 0.2(5) Uiso 1 1 d D . . . .
Se1_23 Se 0.024(3) 0.187(3) 0.4672(16) 0.4(2) Uiso 1 1 d . . . . .
C18_23 C 0.0444(13) 0.156(3) 0.5093(6) 0.3(5) Uiso 1 1 d D . . . .
O2_23 O 0.0500(4) 0.1603(11) 0.4955(4) 0.6(6) Uiso 1 1 d D . . . .
C17_23 C 0.0372(3) 0.1683(9) 0.4854(4) 0.2(9) Uiso 1 1 d D . . . .
C16_23 C 0.0451(3) 0.1800(10) 0.4740(5) 1.3(15) Uiso 1 1 d D . . . .
C15_23 C 0.0680(3) 0.1846(9) 0.4709(4) 0.0(5) Uiso 1 1 d D . . . .
C14_23 C 0.0733(3) 0.1971(10) 0.4590(5) 0.0(4) Uiso 1 1 d D . . . .
C13_23 C 0.0943(4) 0.2008(12) 0.4556(5) 0.4(5) Uiso 1 1 d D . . . .
N2_23 N 0.1097(3) 0.1946(10) 0.4646(4) 0.0(3) Uiso 1 1 d D . . . .
C12_23 C 0.1054(3) 0.1831(10) 0.4763(4) 0.3(4) Uiso 1 1 d D . . . .
C11_23 C 0.0847(3) 0.1779(8) 0.4797(4) 0.6(7) Uiso 1 1 d D . . . .
C01_24 C 0.1228(12) 0.5707(3) -0.0516(3) 0.0(4) Uiso 1 1 d D . . . .
C02_24 C 0.1210(15) 0.5919(3) -0.0480(4) 0.5(6) Uiso 1 1 d D . . . .
N1_24 N 0.1150(15) 0.5977(3) -0.0348(4) 0.2(5) Uiso 1 1 d D . . . .
C03_24 C 0.1108(18) 0.5832(3) -0.0247(4) 0.4(8) Uiso 1 1 d D . . . .
C04_24 C 0.1113(16) 0.5618(3) -0.0279(4) 0.0(5) Uiso 1 1 d D . . . .
C05_24 C 0.1185(13) 0.5550(2) -0.0413(3) 0.3(6) Uiso 1 1 d D . . . .
C06_24 C 0.1198(15) 0.5317(2) -0.0444(3) 0.4(7) Uiso 1 1 d D . . . .
C07_24 C 0.1256(13) 0.5223(3) -0.0572(3) 0.5(9) Uiso 1 1 d D . . . .
O1_24 O 0.1301(11) 0.5339(4) -0.0689(3) 1(2) Uiso 1 1 d D . . . .
C08_24 C 0.1470(12) 0.531(2) -0.0778(8) 2(4) Uiso 1 1 d D . . . .
Se1_24 Se 0.112(2) 0.511(3) -0.0312(17) 0.5(2) Uiso 1 1 d . . . . .
C18_24 C 0.1176(15) 0.482(2) -0.0787(8) 2(4) Uiso 1 1 d D . . . .
O2_24 O 0.1309(10) 0.4877(3) -0.0678(3) 0.4(10) Uiso 1 1 d D . . . .
C17_24 C 0.1258(13) 0.5003(3) -0.0567(3) 0.8(16) Uiso 1 1 d D . . . .
C16_24 C 0.1203(15) 0.4920(2) -0.0435(3) 0.6(8) Uiso 1 1 d D . . . .
C15_24 C 0.1202(15) 0.4691(3) -0.0393(3) 0.1(8) Uiso 1 1 d D . . . .
C14_24 C 0.1144(19) 0.4635(3) -0.0253(3) 1.2(11) Uiso 1 1 d D . . . .
C13_24 C 0.115(2) 0.4425(4) -0.0211(4) 0.0(7) Uiso 1 1 d D . . . .
N2_24 N 0.1183(17) 0.4271(3) -0.0307(4) 0.2(5) Uiso 1 1 d D . . . .
C12_24 C 0.1235(16) 0.4317(3) -0.0443(4) 0.1(5) Uiso 1 1 d D . . . .
C11_24 C 0.1245(13) 0.4526(3) -0.0488(3) 0.2(9) Uiso 1 1 d D . . . .
Pd1_25 Pd 0.0326(19) 0.0646(16) 0.1524(11) 0.33(19) Uiso 1 1 d . . . . .
B1_25 B 0.0384(7) 0.0012(7) 0.1410(5) 0.0(5) Uiso 1 1 d D . . . .
F1_25 F 0.0375(18) 0.0233(7) 0.1449(11) 0.5(4) Uiso 1 1 d D . . . .
F2_25 F 0.0256(11) -0.0111(11) 0.1508(7) 0.6(6) Uiso 1 1 d D . . . .
F3_25 F 0.0601(7) -0.0061(16) 0.1416(12) 2.0(18) Uiso 1 1 d D . . . .
F4_25 F 0.0303(15) -0.0014(18) 0.1267(5) 0.5(4) Uiso 1 1 d D . . . .
B2_25 B 0.0287(7) 0.1374(7) 0.1634(5) 0(11) Uiso 1 1 d D . . . .
F5_25 F 0.0303(18) 0.1148(7) 0.1611(13) 2(3) Uiso 1 1 d D . . . .
F6_25 F 0.0453(8) 0.1481(13) 0.1556(8) 2(3) Uiso 1 1 d D . . . .
F7_25 F 0.0310(18) 0.1419(19) 0.1785(4) 1.5(10) Uiso 1 1 d D . . . .
F8_25 F 0.0083(7) 0.1448(16) 0.1586(11) 2(3) Uiso 1 1 d D . . . .
Pd1_26 Pd 0.1375(19) 0.1857(18) 0.0424(11) 0.35(19) Uiso 1 1 d . . . . .
B1_26 B 0.1608(7) 0.1421(7) 0.0123(5) 0(8) Uiso 1 1 d D . . . .
F1_26 F 0.1516(14) 0.1557(10) 0.0231(6) 0.4(4) Uiso 1 1 d D . . . .
F2_26 F 0.1571(19) 0.1202(7) 0.0161(11) 0.8(6) Uiso 1 1 d D . . . .
F3_26 F 0.1833(7) 0.1460(19) 0.0115(12) 2(3) Uiso 1 1 d D . . . .
F4_26 F 0.1511(14) 0.1466(17) -0.0014(5) 2(3) Uiso 1 1 d D . . . .
B2_26 B 0.1184(6) 0.2317(7) 0.0743(5) 2(9) Uiso 1 1 d D . . . .
F5_26 F 0.1268(15) 0.2159(9) 0.0647(7) 0.5(9) Uiso 1 1 d D . . . .
F6_26 F 0.1252(17) 0.2526(7) 0.0697(10) 2(3) Uiso 1 1 d D . . . .
F7_26 F 0.1261(16) 0.2278(17) 0.0886(5) 2(3) Uiso 1 1 d D . . . .
F8_26 F 0.0955(6) 0.2307(19) 0.0742(13) 0.6(7) Uiso 1 1 d D . . . .
Pd1_27 Pd -0.0919(19) 0.1695(17) 0.0452(10) 0.32(19) Uiso 1 1 d . . . . .
B1_27 B -0.1096(7) 0.1253(7) 0.0139(5) 2(9) Uiso 1 1 d D . . . .
F1_27 F -0.1026(15) 0.1408(9) 0.0242(7) 0.1(5) Uiso 1 1 d D . . . .
F2_27 F -0.108(2) 0.1043(7) 0.0200(9) 0.0(7) Uiso 1 1 d D . . . .
F3_27 F -0.0963(10) 0.1265(18) 0.0013(5) 1(3) Uiso 1 1 d D . . . .
F4_27 F -0.1314(7) 0.1294(19) 0.0100(10) 0(3) Uiso 1 1 d D . . . .
B2_27 B -0.0697(7) 0.2200(7) 0.0774(4) 2(11) Uiso 1 1 d D . . . .
F5_27 F -0.0754(15) 0.2054(10) 0.0661(6) 2(3) Uiso 1 1 d D . . . .
F6_27 F -0.0658(18) 0.2407(7) 0.0714(9) 2(3) Uiso 1 1 d D . . . .
F7_27 F -0.0507(8) 0.2126(15) 0.0845(8) 2(2) Uiso 1 1 d D . . . .
F8_27 F -0.0868(8) 0.2212(18) 0.0876(7) 0.7(8) Uiso 1 1 d D . . . .
Pd1_28 Pd -0.2738(19) 0.1857(17) 0.1410(12) 0.34(19) Uiso 1 1 d . . . . .
B1_28 B -0.3090(7) 0.1351(7) 0.1260(5) 1(8) Uiso 1 1 d D . . . .
F1_28 F -0.2971(11) 0.1530(8) 0.1315(10) 0.4(5) Uiso 1 1 d D . . . .
F2_28 F -0.3041(17) 0.1164(8) 0.1343(8) 1.0(11) Uiso 1 1 d D . . . .
F3_28 F -0.3033(18) 0.1315(16) 0.1112(5) 2(3) Uiso 1 1 d D . . . .
F4_28 F -0.3314(6) 0.1395(17) 0.1270(13) 0.7(7) Uiso 1 1 d D . . . .
B2_28 B -0.2317(7) 0.2354(7) 0.1544(5) 2(10) Uiso 1 1 d D . . . .
F5_28 F -0.2462(10) 0.2190(9) 0.1497(10) 0.7(8) Uiso 1 1 d D . . . .
F6_28 F -0.2290(17) 0.2508(10) 0.1431(6) 2(3) Uiso 1 1 d D . . . .
F7_28 F -0.2115(7) 0.2260(13) 0.1579(11) 1(2) Uiso 1 1 d D . . . .
F8_28 F -0.2403(14) 0.2458(12) 0.1669(5) 2(3) Uiso 1 1 d D . . . .
Pd1_29 Pd -0.1466(13) 0.0790(10) 0.2511(14) 0.35(18) Uiso 1 1 d . . . . .
B1_29 B -0.1703(7) 0.0169(7) 0.2501(5) 0.1(6) Uiso 1 1 d D . . . .
F1_29 F -0.1615(14) 0.0380(7) 0.2502(12) 0.7(4) Uiso 1 1 d D . . . .
F2_29 F -0.1655(19) 0.0064(13) 0.2634(5) 2(2) Uiso 1 1 d D . . . .
F3_29 F -0.1613(15) 0.0050(12) 0.2384(5) 2(2) Uiso 1 1 d D . . . .
F4_29 F -0.1931(6) 0.0181(18) 0.2483(13) 2.0(15) Uiso 1 1 d D . . . .
B2_29 B -0.1153(7) 0.1423(7) 0.2493(5) 0(7) Uiso 1 1 d D . . . .
F5_29 F -0.1256(13) 0.1219(7) 0.2496(12) 0.9(5) Uiso 1 1 d D . . . .
F6_29 F -0.117(2) 0.1511(14) 0.2351(5) 2(3) Uiso 1 1 d D . . . .
F7_29 F -0.0932(7) 0.1398(17) 0.2532(12) 2(2) Uiso 1 1 d D . . . .
F8_29 F -0.1255(13) 0.1564(10) 0.2593(6) 0.8(7) Uiso 1 1 d D . . . .
Pd1_30 Pd 0.0321(19) 0.0641(16) 0.3500(11) 0.36(19) Uiso 1 1 d . . . . .
B1_30 B 0.0378(7) 0.0008(7) 0.3624(5) 0.0(5) Uiso 1 1 d D . . . .
F1_30 F 0.0349(17) 0.0207(7) 0.3550(8) 0.7(6) Uiso 1 1 d D . . . .
F2_30 F 0.0508(11) 0.0042(16) 0.3749(5) 0.6(5) Uiso 1 1 d D . . . .
F3_30 F 0.0481(12) -0.0143(10) 0.3531(7) 0.9(7) Uiso 1 1 d D . . . .
F4_30 F 0.0173(7) -0.0074(14) 0.3667(10) 2.0(17) Uiso 1 1 d D . . . .
B2_30 B 0.0388(7) 0.1299(7) 0.3388(5) 0(11) Uiso 1 1 d D . . . .
F5_30 F 0.0392(18) 0.1084(7) 0.3441(10) 1.0(8) Uiso 1 1 d D . . . .
F6_30 F 0.0328(17) 0.1298(19) 0.3239(4) 2(3) Uiso 1 1 d D . . . .
F7_30 F 0.0596(7) 0.1392(14) 0.3403(13) 2(3) Uiso 1 1 d D . . . .
F8_30 F 0.0236(10) 0.1422(11) 0.3469(8) 2(3) Uiso 1 1 d D . . . .
Pd1_31 Pd 0.2062(12) 0.1030(10) 0.2485(16) 0.37(18) Uiso 1 1 d . . . . .
B1_31 B 0.2422(6) 0.0475(7) 0.2517(5) 0.0(18) Uiso 1 1 d D . . . .
F1_31 F 0.2267(10) 0.0643(8) 0.2511(13) 0.4(3) Uiso 1 1 d D . . . .
F2_31 F 0.2555(11) 0.0505(19) 0.2642(5) 2(2) Uiso 1 1 d D . . . .
F3_31 F 0.2552(11) 0.048(2) 0.2390(5) 2.0(19) Uiso 1 1 d D . . . .
F4_31 F 0.2315(12) 0.0273(7) 0.2527(14) 2.0(16) Uiso 1 1 d D . . . .
B2_31 B 0.1723(7) 0.1590(7) 0.2481(5) 0(8) Uiso 1 1 d D . . . .
F5_31 F 0.1856(11) 0.1405(7) 0.2492(14) 0.9(5) Uiso 1 1 d D . . . .
F6_31 F 0.1622(13) 0.159(2) 0.2343(5) 2(3) Uiso 1 1 d D . . . .
F7_31 F 0.1850(11) 0.1779(7) 0.2499(14) 2(2) Uiso 1 1 d D . . . .
F8_31 F 0.1562(10) 0.1584(19) 0.2591(6) 2(3) Uiso 1 1 d D . . . .
Pd1_32 Pd 0.3135(19) 0.2302(19) 0.1395(13) 0.40(19) Uiso 1 1 d . . . . .
B1_32 B 0.3639(7) 0.1897(7) 0.1256(5) 2(10) Uiso 1 1 d D . . . .
F1_32 F 0.3466(8) 0.2029(11) 0.1304(10) 0.5(6) Uiso 1 1 d D . . . .
F2_32 F 0.3829(8) 0.1951(17) 0.1334(8) 2(3) Uiso 1 1 d D . . . .
F3_32 F 0.3674(17) 0.1932(19) 0.1105(4) 2(3) Uiso 1 1 d D . . . .
F4_32 F 0.3587(16) 0.1677(7) 0.1280(13) 2(3) Uiso 1 1 d D . . . .
B2_32 B 0.2668(7) 0.2750(7) 0.1556(5) 0.0(9) Uiso 1 1 d D . . . .
F5_32 F 0.2811(10) 0.2591(9) 0.1500(9) 0.9(8) Uiso 1 1 d D . . . .
F6_32 F 0.2503(9) 0.2792(16) 0.1453(6) 2(2) Uiso 1 1 d D . . . .
F7_32 F 0.2785(12) 0.2943(8) 0.1584(11) 1.2(10) Uiso 1 1 d D . . . .
F8_32 F 0.2574(13) 0.2675(14) 0.1688(5) 1.1(8) Uiso 1 1 d D . . . .
Pd1_33 Pd 0.3284(17) 0.4118(18) 0.0428(10) 0.30(19) Uiso 1 1 d . . . . .
B1_33 B 0.3782(7) 0.3949(7) 0.0141(5) 2(5) Uiso 1 1 d D . . . .
F1_33 F 0.3613(8) 0.4018(16) 0.0234(7) 0.3(7) Uiso 1 1 d D . . . .
F2_33 F 0.3982(7) 0.396(2) 0.0216(8) 2(3) Uiso 1 1 d D . . . .
F3_33 F 0.3788(18) 0.4083(10) 0.0015(6) 0.4(9) Uiso 1 1 d D . . . .
F4_33 F 0.3747(19) 0.3732(7) 0.0098(10) 0.5(8) Uiso 1 1 d D . . . .
B2_33 B 0.2830(7) 0.4259(7) 0.0769(4) 0.0(4) Uiso 1 1 d D . . . .
F5_33 F 0.2974(10) 0.4190(14) 0.0658(6) 0.3(3) Uiso 1 1 d D . . . .
F6_33 F 0.2623(7) 0.4296(18) 0.0707(9) 0.5(7) Uiso 1 1 d D . . . .
F7_33 F 0.2907(15) 0.4453(8) 0.0832(9) 2(2) Uiso 1 1 d D . . . .
F8_33 F 0.2815(18) 0.4097(9) 0.0877(6) 2(2) Uiso 1 1 d D . . . .
Pd1_34 Pd 0.123(2) 0.3923(18) -0.0281(9) 0.31(19) Uiso 1 1 d . . . . .
B1_34 B 0.1388(7) 0.3819(7) -0.0698(5) 0(9) Uiso 1 1 d D . . . .
F1_34 F 0.1317(16) 0.3874(16) -0.0556(5) 0.6(6) Uiso 1 1 d D . . . .
F2_34 F 0.1615(6) 0.3844(19) -0.0707(13) 1.4(16) Uiso 1 1 d D . . . .
F3_34 F 0.1286(13) 0.3957(10) -0.0801(6) 0.5(5) Uiso 1 1 d D . . . .
F4_34 F 0.1332(18) 0.3601(7) -0.0728(11) 2(3) Uiso 1 1 d D . . . .
B2_34 B 0.1094(7) 0.4040(7) 0.0151(5) 0(9) Uiso 1 1 d D . . . .
F5_34 F 0.1172(15) 0.3998(16) 0.0009(5) 1.3(13) Uiso 1 1 d D . . . .
F6_34 F 0.0873(7) 0.4101(16) 0.0144(13) 0.8(6) Uiso 1 1 d D . . . .
F7_34 F 0.1215(11) 0.4211(9) 0.0214(9) 2(3) Uiso 1 1 d D . . . .
F8_34 F 0.1115(19) 0.3852(8) 0.0238(7) 2(3) Uiso 1 1 d D . . . .
Pd1_35 Pd -0.1062(19) 0.3738(18) -0.0314(10) 0.38(19) Uiso 1 1 d . . . . .
B1_35 B -0.1194(7) 0.3625(7) -0.0728(5) 2(8) Uiso 1 1 d D . . . .
F1_35 F -0.1121(14) 0.3705(14) -0.0592(5) 0.5(7) Uiso 1 1 d D . . . .
F2_35 F -0.1015(9) 0.3553(14) -0.0811(7) 2(3) Uiso 1 1 d D . . . .
F3_35 F -0.1302(12) 0.3793(9) -0.0804(8) 0.5(6) Uiso 1 1 d D . . . .
F4_35 F -0.1338(10) 0.3451(8) -0.0705(11) 0.4(5) Uiso 1 1 d D . . . .
B2_35 B -0.0897(7) 0.3873(7) 0.0134(5) 0.1(5) Uiso 1 1 d D . . . .
F5_35 F -0.0970(15) 0.386(2) -0.0012(5) 0.6(5) Uiso 1 1 d D . . . .
F6_35 F -0.1074(9) 0.3922(16) 0.0227(7) 1(2) Uiso 1 1 d D . . . .
F7_35 F -0.0739(9) 0.4038(8) 0.0146(13) 2(2) Uiso 1 1 d D . . . .
F8_35 F -0.0805(13) 0.3673(7) 0.0176(11) 2(2) Uiso 1 1 d D . . . .
Pd1_36 Pd -0.3100(18) 0.3631(17) 0.0440(10) 0.34(19) Uiso 1 1 d . . . . .
B1_36 B -0.3543(6) 0.3426(7) 0.0138(5) 0.0(7) Uiso 1 1 d D . . . .
F1_36 F -0.3387(9) 0.3517(13) 0.0233(7) 0.6(5) Uiso 1 1 d D . . . .
F2_36 F -0.3441(12) 0.3353(14) 0.0009(5) 0.2(3) Uiso 1 1 d D . . . .
F3_36 F -0.3700(9) 0.3584(9) 0.0103(10) 2(2) Uiso 1 1 d D . . . .
F4_36 F -0.3645(12) 0.3248(9) 0.0208(8) 2(2) Uiso 1 1 d D . . . .
B2_36 B -0.2611(7) 0.3824(7) 0.0756(5) 0(11) Uiso 1 1 d D . . . .
F5_36 F -0.2768(9) 0.3757(14) 0.0653(6) 1.8(10) Uiso 1 1 d D . . . .
F6_36 F -0.2715(12) 0.3919(13) 0.0878(6) 2(3) Uiso 1 1 d D . . . .
F7_36 F -0.2470(10) 0.3976(9) 0.0691(8) 2(3) Uiso 1 1 d D . . . .
F8_36 F -0.2490(11) 0.3641(8) 0.0802(10) 2(3) Uiso 1 1 d D . . . .

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C01_1 C02_1 1.397(2) . ?
C01_1 C05_1 1.415(2) . ?
C02_1 N1_1 1.356(2) . ?
N1_1 C03_1 1.356(2) . ?
N1_1 Pd1_26 1.92(12) . ?
C03_1 C04_1 1.397(2) . ?
C04_1 C05_1 1.415(2) . ?
C05_1 C06_1 1.515(2) . ?
C06_1 C07_1 1.398(2) . ?
C06_1 Se1_1 1.81(16) . ?
C07_1 O1_1 1.356(2) . ?
C07_1 C17_1 1.404(2) . ?
O1_1 C08_1 1.382(3) . ?
Se1_1 C16_1 2.02(17) . ?
C18_1 O2_1 1.382(2) . ?
O2_1 C17_1 1.356(2) . ?
C17_1 C16_1 1.398(2) . ?
C16_1 C15_1 1.515(2) . ?
C15_1 C14_1 1.415(2) . ?
C15_1 C11_1 1.415(2) . ?
C14_1 C13_1 1.397(2) . ?
C13_1 N2_1 1.356(2) . ?
N2_1 C12_1 1.356(2) . ?
N2_1 Pd1_25 2.18(11) . ?
C12_1 C11_1 1.397(2) . ?
C01_2 C02_2 1.397(2) . ?
C01_2 C05_2 1.415(3) . ?
C02_2 N1_2 1.356(3) . ?
N1_2 C03_2 1.356(3) . ?
N1_2 Pd1_27 2.04(12) . ?
C03_2 C04_2 1.397(3) . ?
C04_2 C05_2 1.415(3) . ?
C05_2 C06_2 1.515(2) . ?
C06_2 C07_2 1.399(4) . ?
C06_2 Se1_2 1.81(15) . ?
C07_2 O1_2 1.356(3) . ?
C07_2 C17_2 1.404(2) . ?
O1_2 C08_2 1.383(9) . ?
Se1_2 C16_2 1.76(15) . ?
C18_2 O2_2 1.382(3) . ?
O2_2 C17_2 1.356(2) . ?
C17_2 C16_2 1.398(3) . ?
C16_2 C15_2 1.517(3) . ?
C15_2 C14_2 1.415(2) . ?
C15_2 C11_2 1.416(3) . ?
C14_2 C13_2 1.397(2) . ?
C13_2 N2_2 1.356(3) . ?
N2_2 C12_2 1.356(2) . ?
N2_2 Pd1_26 2.11(12) . ?
C12_2 C11_2 1.397(2) . ?
C01_3 C02_3 1.397(2) . ?
C01_3 C05_3 1.415(2) . ?
C02_3 N1_3 1.356(2) . ?
N1_3 C03_3 1.356(2) . ?
N1_3 Pd1_25 1.84(12) . ?
C03_3 C04_3 1.397(2) . ?
C04_3 C05_3 1.415(2) . ?
C05_3 C06_3 1.515(2) . ?
C06_3 C07_3 1.398(2) . ?
C06_3 Se1_3 1.71(17) . ?
C07_3 O1_3 1.356(3) . ?
C07_3 C17_3 1.404(2) . ?
O1_3 C08_3 1.383(14) . ?
Se1_3 C16_3 1.59(16) . ?
C18_3 O2_3 1.382(2) . ?
O2_3 C17_3 1.356(2) . ?
C17_3 C16_3 1.398(2) . ?
C16_3 C15_3 1.515(2) . ?
C15_3 C14_3 1.415(3) . ?
C15_3 C11_3 1.415(2) . ?
C14_3 C13_3 1.397(2) . ?
C13_3 N2_3 1.356(2) . ?
N2_3 C12_3 1.356(2) . ?
N2_3 Pd1_27 1.93(12) . ?
C12_3 C11_3 1.397(2) . ?
C01_4 C02_4 1.397(2) . ?
C01_4 C05_4 1.415(2) . ?
C02_4 N1_4 1.356(2) . ?
N1_4 C03_4 1.356(3) . ?
N1_4 Pd1_27 1.87(13) . ?
C03_4 C04_4 1.397(2) . ?
C04_4 C05_4 1.415(2) . ?
C05_4 C06_4 1.515(2) . ?
C06_4 C07_4 1.398(2) . ?
C06_4 Se1_4 1.78(17) . ?
C07_4 O1_4 1.357(2) . ?
C07_4 C17_4 1.404(2) . ?
O1_4 C08_4 1.384(3) . ?
Se1_4 C16_4 1.74(17) . ?
C18_4 O2_4 1.382(2) . ?
O2_4 C17_4 1.356(2) . ?
C17_4 C16_4 1.398(2) . ?
C16_4 C15_4 1.515(2) . ?
C15_4 C14_4 1.415(2) . ?
C15_4 C11_4 1.415(2) . ?
C14_4 C13_4 1.397(2) . ?
C13_4 N2_4 1.356(2) . ?
N2_4 C12_4 1.356(2) . ?
N2_4 Pd1_28 2.14(12) . ?
C12_4 C11_4 1.397(2) . ?
C01_5 C02_5 1.397(2) . ?
C01_5 C05_5 1.415(2) . ?
C02_5 N1_5 1.356(2) . ?
N1_5 C03_5 1.356(2) . ?
N1_5 Pd1_28 1.98(13) . ?
C03_5 C04_5 1.397(2) . ?
C04_5 C05_5 1.415(3) . ?
C05_5 C06_5 1.515(2) . ?
C06_5 C07_5 1.398(3) . ?
C06_5 Se1_5 1.97(16) . ?
C07_5 O1_5 1.356(2) . ?
C07_5 C17_5 1.404(2) . ?
O1_5 C08_5 1.382(2) . ?
Se1_5 C16_5 1.52(19) . ?
C18_5 O2_5 1.382(3) . ?
O2_5 C17_5 1.356(2) . ?
C17_5 C16_5 1.398(2) . ?
C16_5 C15_5 1.515(2) . ?
C15_5 C14_5 1.415(2) . ?
C15_5 C11_5 1.415(2) . ?
C14_5 C13_5 1.397(2) . ?
C13_5 N2_5 1.356(2) . ?
N2_5 C12_5 1.356(2) . ?
N2_5 Pd1_29 2.19(11) . ?
C12_5 C11_5 1.397(2) . ?
C01_6 C02_6 1.397(2) . ?
C01_6 C05_6 1.415(2) . ?
C02_6 N1_6 1.356(2) . ?
N1_6 C03_6 1.356(2) . ?
N1_6 Pd1_29 2.09(12) . ?
C03_6 C04_6 1.397(2) . ?
C04_6 C05_6 1.415(2) . ?
C05_6 C06_6 1.515(2) . ?
C06_6 C07_6 1.398(2) . ?
C06_6 Se1_6 1.74(17) . ?
C07_6 O1_6 1.356(2) . ?
C07_6 C17_6 1.404(2) . ?
O1_6 C08_6 1.383(3) . ?
Se1_6 C16_6 1.6(2) . ?
C18_6 O2_6 1.382(2) . ?
O2_6 C17_6 1.356(2) . ?
C17_6 C16_6 1.398(2) . ?
C16_6 C15_6 1.515(2) . ?
C15_6 C14_6 1.415(2) . ?
C15_6 C11_6 1.415(2) . ?
C14_6 C13_6 1.397(2) . ?
C13_6 N2_6 1.356(2) . ?
N2_6 C12_6 1.356(2) . ?
N2_6 Pd1_25 1.95(11) . ?
C12_6 C11_6 1.397(2) . ?
C01_7 C02_7 1.397(2) . ?
C01_7 C05_7 1.415(2) . ?
C02_7 N1_7 1.356(2) . ?
N1_7 C03_7 1.356(2) . ?
N1_7 Pd1_30 2.00(11) . ?
C03_7 C04_7 1.397(2) . ?
C04_7 C05_7 1.415(2) . ?
C05_7 C06_7 1.515(2) . ?
C06_7 C07_7 1.398(2) . ?
C06_7 Se1_7 1.87(17) . ?
C07_7 O1_7 1.356(2) . ?
C07_7 C17_7 1.404(2) . ?
O1_7 C08_7 1.383(2) . ?
Se1_7 C16_7 1.82(16) . ?
C18_7 O2_7 1.383(3) . ?
O2_7 C17_7 1.356(2) . ?
C17_7 C16_7 1.398(2) . ?
C16_7 C15_7 1.515(2) . ?
C15_7 C11_7 1.415(2) . ?
C15_7 C14_7 1.415(3) . ?
C14_7 C13_7 1.397(2) . ?
C13_7 N2_7 1.356(2) . ?
N2_7 C12_7 1.356(2) . ?
N2_7 Pd1_29 2.00(10) . ?
C12_7 C11_7 1.397(2) . ?
C01_8 C02_8 1.397(2) . ?
C01_8 C05_8 1.415(2) . ?
C02_8 N1_8 1.356(2) . ?
N1_8 C03_8 1.356(2) . ?
N1_8 Pd1_31 2.13(13) . ?
C03_8 C04_8 1.397(2) . ?
C04_8 C05_8 1.415(2) . ?
C05_8 C06_8 1.515(2) . ?
C06_8 C07_8 1.398(2) . ?
C06_8 Se1_8 1.80(19) . ?
C07_8 O1_8 1.356(2) . ?
C07_8 C17_8 1.404(2) . ?
O1_8 C08_8 1.383(2) . ?
Se1_8 C16_8 1.69(17) . ?
C18_8 O2_8 1.383(3) . ?
O2_8 C17_8 1.356(2) . ?
C17_8 C16_8 1.398(2) . ?
C16_8 C15_8 1.515(2) . ?
C15_8 C14_8 1.415(3) . ?
C15_8 C11_8 1.415(2) . ?
C14_8 C13_8 1.397(2) . ?
C13_8 N2_8 1.356(2) . ?
N2_8 C12_8 1.356(2) . ?
N2_8 Pd1_30 2.18(12) . ?
C12_8 C11_8 1.397(2) . ?
C01_9 C02_9 1.397(2) . ?
C01_9 C05_9 1.415(2) . ?
C02_9 N1_9 1.356(2) . ?
N1_9 C03_9 1.356(2) . ?
N1_9 Pd1_25 2.03(12) . ?
C03_9 C04_9 1.397(2) . ?
C04_9 C05_9 1.415(3) . ?
C05_9 C06_9 1.515(2) . ?
C06_9 C07_9 1.398(2) . ?
C06_9 Se1_9 1.74(17) . ?
C07_9 O1_9 1.356(2) . ?
C07_9 C17_9 1.404(2) . ?
O1_9 C08_9 1.382(2) . ?
Se1_9 C16_9 1.87(16) . ?
C18_9 O2_9 1.382(2) . ?
O2_9 C17_9 1.356(2) . ?
C17_9 C16_9 1.398(2) . ?
C16_9 C15_9 1.515(2) . ?
C15_9 C14_9 1.415(3) . ?
C15_9 C11_9 1.415(2) . ?
C14_9 C13_9 1.397(2) . ?
C13_9 N2_9 1.356(2) . ?
N2_9 C12_9 1.356(2) . ?
N2_9 Pd1_31 1.70(13) . ?
C12_9 C11_9 1.397(2) . ?
C01_10 C02_10 1.397(2) . ?
C01_10 C05_10 1.415(2) . ?
C02_10 N1_10 1.356(2) . ?
N1_10 C03_10 1.356(2) . ?
N1_10 Pd1_31 2.00(11) . ?
C03_10 C04_10 1.397(2) . ?
C04_10 C05_10 1.415(2) . ?
C05_10 C06_10 1.515(2) . ?
C06_10 C07_10 1.398(2) . ?
C06_10 Se1_10 2.12(18) . ?
C07_10 O1_10 1.356(2) . ?
C07_10 C17_10 1.404(2) . ?
O1_10 C08_10 1.384(6) . ?
Se1_10 C16_10 1.82(19) . ?
C18_10 O2_10 1.39(3) . ?
O2_10 C17_10 1.356(2) . ?
C17_10 C16_10 1.398(2) . ?
C16_10 C15_10 1.515(2) . ?
C15_10 C14_10 1.415(2) . ?
C15_10 C11_10 1.415(2) . ?
C14_10 C13_10 1.397(2) . ?
C13_10 N2_10 1.356(2) . ?
N2_10 C12_10 1.356(2) . ?
N2_10 Pd1_32 2.06(13) . ?
C12_10 C11_10 1.397(2) . ?
C01_11 C02_11 1.397(2) . ?
C01_11 C05_11 1.415(2) . ?
C02_11 N1_11 1.356(2) . ?
C02_11 Pd1_32 2.61(12) . ?
N1_11 C03_11 1.356(2) . ?
N1_11 Pd1_32 1.97(12) . ?
C03_11 C04_11 1.397(2) . ?
C04_11 C05_11 1.415(2) . ?
C05_11 C06_11 1.515(2) . ?
C06_11 C07_11 1.398(2) . ?
C06_11 Se1_11 1.80(16) . ?
C07_11 O1_11 1.356(2) . ?
C07_11 C17_11 1.404(2) . ?
O1_11 C08_11 1.382(3) . ?
Se1_11 C16_11 1.60(14) . ?
C18_11 O2_11 1.382(3) . ?
O2_11 C17_11 1.356(2) . ?
C17_11 C16_11 1.398(2) . ?
C16_11 C15_11 1.515(2) . ?
C15_11 C14_11 1.415(2) . ?
C15_11 C11_11 1.415(2) . ?
C14_11 C13_11 1.397(2) . ?
C13_11 N2_11 1.356(2) . ?
N2_11 C12_11 1.356(2) . ?
N2_11 Pd1_26 2.05(12) . ?
C12_11 C11_11 1.397(2) . ?
C01_12 C02_12 1.397(2) . ?
C01_12 C05_12 1.415(2) . ?
C02_12 N1_12 1.356(2) . ?
N1_12 C03_12 1.356(2) . ?
N1_12 Pd1_33 2.15(12) . ?
C03_12 C04_12 1.397(3) . ?
C04_12 C05_12 1.415(2) . ?
C05_12 C06_12 1.515(2) . ?
C06_12 C07_12 1.398(2) . ?
C06_12 Se1_12 1.52(18) . ?
C07_12 O1_12 1.357(2) . ?
C07_12 C17_12 1.404(2) . ?
C07_12 Se1_12 2.32(18) . ?
O1_12 C08_12 1.383(3) . ?
Se1_12 C16_12 1.66(18) . ?
Se1_12 C17_12 2.37(18) . ?
C18_12 O2_12 1.382(3) . ?
O2_12 C17_12 1.356(2) . ?
C17_12 C16_12 1.398(2) . ?
C16_12 C15_12 1.515(2) . ?
C15_12 C14_12 1.415(2) . ?
C15_12 C11_12 1.415(2) . ?
C14_12 C13_12 1.397(2) . ?
C13_12 N2_12 1.356(2) . ?
N2_12 C12_12 1.356(2) . ?
N2_12 Pd1_32 1.82(13) . ?
C12_12 C11_12 1.397(2) . ?
C01_13 C02_13 1.397(2) . ?
C01_13 C05_13 1.415(2) . ?
C02_13 N1_13 1.356(2) . ?
N1_13 C03_13 1.356(3) . ?
N1_13 Pd1_34 2.15(13) . ?
C03_13 C04_13 1.397(2) . ?
C04_13 C05_13 1.416(3) . ?
C05_13 C06_13 1.515(3) . ?
C06_13 C07_13 1.398(2) . ?
C06_13 Se1_13 1.74(16) . ?
C07_13 O1_13 1.356(2) . ?
C07_13 C17_13 1.404(2) . ?
O1_13 C08_13 1.378(3) . ?
Se1_13 C16_13 1.42(18) . ?
Se1_13 C17_13 2.28(17) . ?
C18_13 O2_13 1.382(3) . ?
O2_13 C17_13 1.356(3) . ?
C17_13 C16_13 1.398(3) . ?
C16_13 C15_13 1.516(3) . ?
C15_13 C14_13 1.415(3) . ?
C15_13 C11_13 1.415(2) . ?
C14_13 C13_13 1.397(3) . ?
C13_13 N2_13 1.356(2) . ?
N2_13 C12_13 1.356(2) . ?
N2_13 Pd1_33 1.81(12) . ?
C12_13 C11_13 1.398(2) . ?
C12_13 Pd1_33 2.51(11) . ?
C01_14 C02_14 1.397(2) . ?
C01_14 C05_14 1.415(2) . ?
C02_14 N1_14 1.356(2) . ?
N1_14 C03_14 1.356(2) . ?
N1_14 Pd1_26 1.91(13) . ?
C03_14 C04_14 1.397(2) . ?
C04_14 C05_14 1.415(3) . ?
C05_14 C06_14 1.515(2) . ?
C06_14 C07_14 1.398(2) . ?
C06_14 Se1_14 2.08(16) . ?
C07_14 O1_14 1.356(2) . ?
C07_14 C17_14 1.404(2) . ?
O1_14 C08_14 1.382(3) . ?
Se1_14 C16_14 1.33(17) . ?
C18_14 O2_14 1.419(12) . ?
O2_14 C17_14 1.357(3) . ?
C17_14 C16_14 1.398(2) . ?
C16_14 C15_14 1.515(2) . ?
C15_14 C14_14 1.415(2) . ?
C15_14 C11_14 1.415(2) . ?
C14_14 C13_14 1.397(2) . ?
C13_14 N2_14 1.356(2) . ?
N2_14 C12_14 1.356(2) . ?
N2_14 Pd1_34 2.31(12) . ?
C12_14 C11_14 1.397(2) . ?
C01_15 C02_15 1.397(2) . ?
C01_15 C05_15 1.416(2) . ?
C02_15 N1_15 1.357(3) . ?
C02_15 Pd1_34 2.54(12) . ?
N1_15 C03_15 1.357(2) . ?
N1_15 Pd1_34 1.76(13) . ?
C03_15 C04_15 1.397(3) . ?
C04_15 C05_15 1.416(3) . ?
C05_15 C06_15 1.515(3) . ?
C06_15 C07_15 1.400(4) . ?
C06_15 Se1_15 1.96(14) . ?
C07_15 O1_15 1.357(2) . ?
C07_15 C17_15 1.404(2) . ?
O1_15 C08_15 1.384(2) . ?
Se1_15 C16_15 1.75(14) . ?
C18_15 O2_15 1.384(4) . ?
O2_15 C17_15 1.358(4) . ?
C17_15 C16_15 1.399(3) . ?
C16_15 C15_15 1.515(2) . ?
C15_15 C11_15 1.416(3) . ?
C15_15 C14_15 1.417(4) . ?
C14_15 C13_15 1.397(3) . ?
C13_15 N2_15 1.357(5) . ?
N2_15 C12_15 1.358(3) . ?
N2_15 Pd1_35 2.09(12) . ?
C12_15 C11_15 1.397(2) . ?
C01_16 C02_16 1.397(2) . ?
C01_16 C05_16 1.415(2) . ?
C02_16 N1_16 1.356(2) . ?
C02_16 Pd1_35 2.59(12) . ?
N1_16 C03_16 1.356(2) . ?
N1_16 Pd1_35 2.23(12) . ?
C03_16 C04_16 1.397(3) . ?
C04_16 C05_16 1.415(2) . ?
C05_16 C06_16 1.515(3) . ?
C06_16 C07_16 1.398(2) . ?
C06_16 Se1_16 1.34(18) . ?
C07_16 O1_16 1.356(2) . ?
C07_16 C17_16 1.404(2) . ?
C07_16 Se1_16 2.19(16) . ?
O1_16 C08_16 1.382(4) . ?
Se1_16 C16_16 1.76(17) . ?
Se1_16 C17_16 2.35(16) . ?
C18_16 O2_16 1.382(3) . ?
O2_16 C17_16 1.356(2) . ?
C17_16 C16_16 1.398(2) . ?
C16_16 C15_16 1.516(2) . ?
C15_16 C11_16 1.415(2) . ?
C15_16 C14_16 1.415(2) . ?
C14_16 C13_16 1.397(3) . ?
C13_16 N2_16 1.356(3) . ?
N2_16 C12_16 1.356(2) . ?
N2_16 Pd1_27 1.95(12) . ?
C12_16 C11_16 1.397(2) . ?
C01_17 C02_17 1.397(2) . ?
C01_17 C05_17 1.415(3) . ?
C02_17 N1_17 1.356(3) . ?
N1_17 C03_17 1.356(3) . ?
N1_17 Pd1_36 2.05(13) . ?
C03_17 C04_17 1.397(3) . ?
C04_17 C05_17 1.415(3) . ?
C05_17 C06_17 1.518(3) . ?
C06_17 Se1_17 1.0(3) . ?
C06_17 C07_17 1.398(2) . ?
C07_17 O1_17 1.356(2) . ?
C07_17 C17_17 1.404(2) . ?
C07_17 Se1_17 1.8(2) . ?
O1_17 C08_17 1.383(2) . ?
Se1_17 C16_17 1.7(3) . ?
Se1_17 C17_17 2.0(2) . ?
C18_17 O2_17 1.376(3) . ?
O2_17 C17_17 1.357(2) . ?
C17_17 C16_17 1.398(3) . ?
C16_17 C15_17 1.515(2) . ?
C15_17 C11_17 1.415(2) . ?
C15_17 C14_17 1.415(3) . ?
C14_17 C13_17 1.397(3) . ?
C13_17 N2_17 1.357(3) . ?
N2_17 C12_17 1.356(2) . ?
N2_17 Pd1_35 2.16(11) . ?
C12_17 C11_17 1.397(2) . ?
C12_17 Pd1_35 2.23(12) . ?
C01_18 C02_18 1.397(2) . ?
C01_18 C05_18 1.415(2) . ?
C02_18 N1_18 1.356(2) . ?
N1_18 C03_18 1.356(3) . ?
N1_18 Pd1_28 1.98(12) . ?
C03_18 C04_18 1.397(2) . ?
C04_18 C05_18 1.415(2) . ?
C05_18 C06_18 1.515(2) . ?
C06_18 C07_18 1.398(2) . ?
C06_18 Se1_18 1.6(2) . ?
C07_18 O1_18 1.356(2) . ?
C07_18 C17_18 1.404(2) . ?
O1_18 C08_18 1.382(2) . ?
Se1_18 C16_18 1.7(2) . ?
C18_18 O2_18 1.382(2) . ?
O2_18 C17_18 1.356(2) . ?
C17_18 C16_18 1.398(3) . ?
C16_18 C15_18 1.515(2) . ?
C15_18 C14_18 1.415(3) . ?
C14_18 C13_18 1.397(2) . ?
C13_18 N2_18 1.356(2) . ?
N2_18 C12_18 1.356(2) . ?
N2_18 Pd1_36 2.05(12) . ?
C01_19 C02_19 1.397(2) . ?
C01_19 C05_19 1.415(2) . ?
C02_19 N1_19 1.356(2) . ?
N1_19 C03_19 1.356(2) . ?
N1_19 Pd1_36 1.80(13) . ?
C03_19 C04_19 1.397(2) . ?
C04_19 C05_19 1.415(2) . ?
C05_19 C06_19 1.515(2) . ?
C06_19 C07_19 1.398(2) . ?
C06_19 Se1_19 1.97(15) . ?
C07_19 O1_19 1.356(2) . ?
C07_19 C17_19 1.404(2) . ?
O1_19 C08_19 1.382(3) . ?
Se1_19 C16_19 1.53(18) . ?
C18_19 O2_19 1.382(2) . ?
O2_19 C17_19 1.356(2) . ?
C17_19 C16_19 1.398(2) . ?
C16_19 C15_19 1.515(2) . ?
C15_19 C14_19 1.415(2) . ?
C15_19 C11_19 1.415(2) . ?
C14_19 C13_19 1.397(2) . ?
C13_19 N2_19 1.356(2) . ?
N2_19 C12_19 1.356(2) . ?
N2_19 Pd1_30 2.24(12) 7_455 ?
C12_19 C11_19 1.397(2) . ?
C01_20 C02_20 1.397(2) . ?
C01_20 C05_20 1.415(2) . ?
C02_20 N1_20 1.356(2) . ?
N1_20 C03_20 1.356(2) . ?
N1_20 Pd1_31 2.10(13) 7_455 ?
C03_20 C04_20 1.397(2) . ?
C04_20 C05_20 1.415(2) . ?
C05_20 C06_20 1.515(2) . ?
C06_20 C07_20 1.398(2) . ?
C06_20 Se1_20 1.6(2) . ?
C07_20 O1_20 1.356(2) . ?
C07_20 C17_20 1.404(2) . ?
O1_20 C08_20 1.382(3) . ?
Se1_20 C16_20 1.74(16) . ?
C18_20 O2_20 1.384(8) . ?
O2_20 C17_20 1.356(2) . ?
C17_20 C16_20 1.398(2) . ?
C16_20 C15_20 1.515(2) . ?
C15_20 C14_20 1.415(3) . ?
C15_20 C11_20 1.415(2) . ?
C14_20 C13_20 1.397(2) . ?
C13_20 N2_20 1.356(2) . ?
N2_20 C12_20 1.356(2) . ?
N2_20 Pd1_28 1.95(12) . ?
C12_20 C11_20 1.397(2) . ?
C01_21 C02_21 1.397(2) . ?
C01_21 C05_21 1.415(2) . ?
C02_21 N1_21 1.356(2) . ?
C02_21 Pd1_29 2.66(11) . ?
N1_21 C03_21 1.356(2) . ?
N1_21 Pd1_29 1.85(12) . ?
C03_21 C04_21 1.397(2) . ?
C04_21 C05_21 1.415(2) . ?
C05_21 C06_21 1.515(2) . ?
C06_21 C07_21 1.398(2) . ?
C06_21 Se1_21 1.99(17) . ?
C07_21 O1_21 1.356(2) . ?
C07_21 C17_21 1.404(2) . ?
O1_21 C08_21 1.384(3) . ?
Se1_21 C16_21 1.86(16) . ?
C18_21 O2_21 1.383(2) . ?
O2_21 C17_21 1.356(2) . ?
C17_21 C16_21 1.398(2) . ?
C16_21 C15_21 1.515(2) . ?
C15_21 C14_21 1.415(2) . ?
C15_21 C11_21 1.415(2) . ?
C14_21 C13_21 1.397(2) . ?
C13_21 N2_21 1.356(2) . ?
N2_21 C12_21 1.356(2) . ?
N2_21 Pd1_32 2.04(12) 7_455 ?
C12_21 C11_21 1.397(2) . ?
C01_22 C02_22 1.397(2) . ?
C01_22 C05_22 1.415(2) . ?
C02_22 N1_22 1.356(2) . ?
N1_22 C03_22 1.356(2) . ?
N1_22 Pd1_33 2.22(11) 7_455 ?
C03_22 C04_22 1.397(2) . ?
C04_22 C05_22 1.415(2) . ?
C05_22 C06_22 1.515(2) . ?
C06_22 C07_22 1.398(2) . ?
C06_22 Se1_22 1.47(18) . ?
C07_22 O1_22 1.356(2) . ?
C07_22 C17_22 1.404(2) . ?
C07_22 Se1_22 2.35(18) . ?
O1_22 C08_22 1.382(3) . ?
Se1_22 C16_22 1.84(18) . ?
C18_22 O2_22 1.382(2) . ?
O2_22 C17_22 1.356(2) . ?
C17_22 C16_22 1.398(2) . ?
C16_22 C15_22 1.515(2) . ?
C15_22 C14_22 1.415(2) . ?
C15_22 C11_22 1.415(2) . ?
C14_22 C13_22 1.397(2) . ?
C13_22 N2_22 1.356(2) . ?
C13_22 Pd1_30 2.47(12) . ?
N2_22 C12_22 1.356(2) . ?
N2_22 Pd1_30 1.78(12) . ?
C12_22 C11_22 1.397(2) . ?
C01_23 C02_23 1.397(2) . ?
C01_23 C05_23 1.415(2) . ?
C02_23 N1_23 1.356(2) . ?
N1_23 C03_23 1.356(2) . ?
N1_23 Pd1_33 1.92(12) 7_455 ?
C03_23 C04_23 1.397(2) . ?
C04_23 C05_23 1.415(2) . ?
C05_23 C06_23 1.515(2) . ?
C06_23 C07_23 1.398(2) . ?
C06_23 Se1_23 1.5(2) . ?
C07_23 O1_23 1.356(2) . ?
C07_23 C17_23 1.404(2) . ?
C07_23 Se1_23 2.21(18) . ?
O1_23 C08_23 1.389(5) . ?
Se1_23 C16_23 1.6(2) . ?
Se1_23 C17_23 2.25(19) . ?
C18_23 O2_23 1.382(2) . ?
O2_23 C17_23 1.356(2) . ?
C17_23 C16_23 1.398(2) . ?
C16_23 C15_23 1.516(3) . ?
C15_23 C11_23 1.415(2) . ?
C15_23 C14_23 1.415(2) . ?
C14_23 C13_23 1.397(2) . ?
C13_23 N2_23 1.356(2) . ?
N2_23 C12_23 1.356(2) . ?
N2_23 Pd1_36 1.93(12) 8 ?
C12_23 C11_23 1.397(2) . ?
C01_24 C02_24 1.397(2) . ?
C01_24 C05_24 1.415(2) . ?
C02_24 N1_24 1.356(2) . ?
N1_24 C03_24 1.356(2) . ?
N1_24 Pd1_35 1.92(12) 2_565 ?
C03_24 C04_24 1.397(2) . ?
C04_24 C05_24 1.415(3) . ?
C05_24 C06_24 1.515(2) . ?
C06_24 C07_24 1.398(2) . ?
C06_24 Se1_24 1.89(16) . ?
C07_24 O1_24 1.356(2) . ?
C07_24 C17_24 1.404(2) . ?
O1_24 C08_24 1.382(3) . ?
Se1_24 C16_24 1.75(17) . ?
C18_24 O2_24 1.383(3) . ?
O2_24 C17_24 1.356(2) . ?
C17_24 C16_24 1.398(3) . ?
C16_24 C15_24 1.515(2) . ?
C15_24 C14_24 1.415(3) . ?
C15_24 C11_24 1.415(2) . ?
C14_24 C13_24 1.397(3) . ?
C13_24 N2_24 1.356(2) . ?
N2_24 C12_24 1.356(2) . ?
N2_24 Pd1_34 2.25(12) . ?
C12_24 C11_24 1.397(2) . ?
B1_25 F1_25 1.459(2) . ?
B1_25 F3_25 1.460(2) . ?
B1_25 F4_25 1.460(3) . ?
B1_25 F2_25 1.460(2) . ?
B2_25 F5_25 1.459(3) . ?
B2_25 F8_25 1.460(2) . ?
B2_25 F6_25 1.460(2) . ?
B2_25 F7_25 1.460(2) . ?
B1_26 F1_26 1.459(2) . ?
B1_26 F3_26 1.460(3) . ?
B1_26 F2_26 1.460(2) . ?
B1_26 F4_26 1.460(2) . ?
B2_26 F5_26 1.459(2) . ?
B2_26 F6_26 1.460(3) . ?
B2_26 F7_26 1.460(3) . ?
B2_26 F8_26 1.460(2) . ?
B1_27 F1_27 1.459(2) . ?
B1_27 F2_27 1.460(2) . ?
B1_27 F4_27 1.460(2) . ?
B1_27 F3_27 1.460(2) . ?
B2_27 F5_27 1.459(2) . ?
B2_27 F8_27 1.460(2) . ?
B2_27 F7_27 1.460(2) . ?
B2_27 F6_27 1.460(3) . ?
B1_28 F1_28 1.459(3) . ?
B1_28 F3_28 1.460(3) . ?
B1_28 F2_28 1.460(2) . ?
B1_28 F4_28 1.460(2) . ?
B2_28 F5_28 1.459(2) . ?
B2_28 F6_28 1.460(2) . ?
B2_28 F8_28 1.460(2) . ?
B2_28 F7_28 1.460(3) . ?
B1_29 F1_29 1.459(3) . ?
B1_29 F3_29 1.460(2) . ?
B1_29 F4_29 1.460(3) . ?
B1_29 F2_29 1.460(2) . ?
B2_29 F5_29 1.459(3) . ?
B2_29 F7_29 1.460(3) . ?
B2_29 F6_29 1.460(2) . ?
B2_29 F8_29 1.460(2) . ?
Pd1_30 N2_19 2.24(12) 8 ?
B1_30 F1_30 1.459(3) . ?
B1_30 F2_30 1.460(3) . ?
B1_30 F4_30 1.460(3) . ?
B1_30 F3_30 1.460(2) . ?
B2_30 F5_30 1.459(2) . ?
B2_30 F7_30 1.460(3) . ?
B2_30 F6_30 1.460(2) . ?
B2_30 F8_30 1.460(2) . ?
Pd1_31 N1_20 2.10(13) 8 ?
B1_31 F3_31 1.460(3) . ?
B1_31 F4_31 1.460(2) . ?
B1_31 F1_31 1.460(2) . ?
B1_31 F2_31 1.461(2) . ?
B2_31 F5_31 1.459(3) . ?
B2_31 F6_31 1.460(2) . ?
B2_31 F8_31 1.460(2) . ?
B2_31 F7_31 1.460(3) . ?
Pd1_32 N2_21 2.04(12) 8 ?
B1_32 F1_32 1.459(2) . ?
B1_32 F2_32 1.460(2) . ?
B1_32 F4_32 1.460(3) . ?
B1_32 F3_32 1.460(3) . ?
B2_32 F5_32 1.459(2) . ?
B2_32 F8_32 1.460(2) . ?
B2_32 F6_32 1.460(2) . ?
B2_32 F7_32 1.460(2) . ?
Pd1_33 N1_23 1.92(12) 8 ?
Pd1_33 N1_22 2.22(11) 8 ?
B1_33 F2_33 1.460(2) . ?
B1_33 F1_33 1.460(2) . ?
B1_33 F4_33 1.460(3) . ?
B1_33 F3_33 1.461(2) . ?
B2_33 F5_33 1.459(2) . ?
B2_33 F8_33 1.460(2) . ?
B2_33 F7_33 1.460(2) . ?
B2_33 F6_33 1.460(2) . ?
B1_34 F1_34 1.459(2) . ?
B1_34 F3_34 1.460(2) . ?
B1_34 F2_34 1.460(3) . ?
B1_34 F4_34 1.460(2) . ?
B2_34 F5_34 1.459(3) . ?
B2_34 F7_34 1.460(2) . ?
B2_34 F6_34 1.461(3) . ?
B2_34 F8_34 1.461(2) . ?
Pd1_35 N1_24 1.92(12) 2_565 ?
B1_35 F1_35 1.459(2) . ?
B1_35 F2_35 1.460(2) . ?
B1_35 F4_35 1.460(2) . ?
B1_35 F3_35 1.460(2) . ?
B2_35 F7_35 1.460(3) . ?
B2_35 F5_35 1.459(2) . ?
B2_35 F8_35 1.460(2) . ?
B2_35 F6_35 1.460(2) . ?
Pd1_36 N2_23 1.93(12) 7_455 ?
B1_36 F1_36 1.459(2) . ?
B1_36 F4_36 1.460(2) . ?
B1_36 F2_36 1.460(2) . ?
B1_36 F3_36 1.460(2) . ?
B2_36 F5_36 1.459(2) . ?
B2_36 F6_36 1.460(2) . ?
B2_36 F7_36 1.460(2) . ?
B2_36 F8_36 1.460(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C02_1 C01_1 C05_1 120.2(3) . . ?
N1_1 C02_1 C01_1 120.4(3) . . ?
C03_1 N1_1 C02_1 121.4(3) . . ?
C03_1 N1_1 Pd1_26 120(3) . . ?
C02_1 N1_1 Pd1_26 117(3) . . ?
N1_1 C03_1 C04_1 120.2(3) . . ?
C03_1 C04_1 C05_1 120.3(3) . . ?
C04_1 C05_1 C01_1 117.2(3) . . ?
C04_1 C05_1 C06_1 119.5(3) . . ?
C01_1 C05_1 C06_1 123.2(3) . . ?
C07_1 C06_1 C05_1 126.9(4) . . ?
C07_1 C06_1 Se1_1 118(5) . . ?
C05_1 C06_1 Se1_1 115(6) . . ?
O1_1 C07_1 C06_1 121.7(3) . . ?
O1_1 C07_1 C17_1 124.6(3) . . ?
C06_1 C07_1 C17_1 113.7(2) . . ?
C07_1 O1_1 C08_1 125.7(5) . . ?
C06_1 Se1_1 C16_1 83(7) . . ?
C17_1 O2_1 C18_1 125.7(4) . . ?
O2_1 C17_1 C16_1 121.7(3) . . ?
O2_1 C17_1 C07_1 124.6(3) . . ?
C16_1 C17_1 C07_1 113.7(2) . . ?
C17_1 C16_1 C15_1 126.9(4) . . ?
C17_1 C16_1 Se1_1 111(5) . . ?
C15_1 C16_1 Se1_1 122(5) . . ?
C14_1 C15_1 C11_1 117.2(3) . . ?
C14_1 C15_1 C16_1 119.5(3) . . ?
C11_1 C15_1 C16_1 123.2(3) . . ?
C13_1 C14_1 C15_1 120.3(3) . . ?
N2_1 C13_1 C14_1 120.3(3) . . ?
C12_1 N2_1 C13_1 121.4(3) . . ?
C12_1 N2_1 Pd1_25 134(3) . . ?
C13_1 N2_1 Pd1_25 104(3) . . ?
N2_1 C12_1 C11_1 120.4(3) . . ?
C12_1 C11_1 C15_1 120.2(3) . . ?
C02_2 C01_2 C05_2 120.2(3) . . ?
N1_2 C02_2 C01_2 120.4(3) . . ?
C03_2 N1_2 C02_2 121.4(3) . . ?
C03_2 N1_2 Pd1_27 112(3) . . ?
C02_2 N1_2 Pd1_27 125(3) . . ?
N1_2 C03_2 C04_2 120.2(3) . . ?
C03_2 C04_2 C05_2 120.3(4) . . ?
C04_2 C05_2 C01_2 117.2(3) . . ?
C04_2 C05_2 C06_2 119.5(4) . . ?
C01_2 C05_2 C06_2 123.3(3) . . ?
C07_2 C06_2 C05_2 126.9(5) . . ?
C07_2 C06_2 Se1_2 108(5) . . ?
C05_2 C06_2 Se1_2 123(5) . . ?
O1_2 C07_2 C06_2 121.7(4) . . ?
O1_2 C07_2 C17_2 124.6(3) . . ?
C06_2 C07_2 C17_2 113.7(3) . . ?
C07_2 O1_2 C08_2 125.6(5) . . ?
C16_2 Se1_2 C06_2 90(7) . . ?
C17_2 O2_2 C18_2 125.7(5) . . ?
O2_2 C17_2 C16_2 121.7(3) . . ?
O2_2 C17_2 C07_2 124.6(4) . . ?
C16_2 C17_2 C07_2 113.7(2) . . ?
C17_2 C16_2 C15_2 126.8(5) . . ?
C17_2 C16_2 Se1_2 110(5) . . ?
C15_2 C16_2 Se1_2 122(5) . . ?
C14_2 C15_2 C11_2 117.1(4) . . ?
C14_2 C15_2 C16_2 119.4(3) . . ?
C11_2 C15_2 C16_2 123.2(4) . . ?
C13_2 C14_2 C15_2 120.3(3) . . ?
N2_2 C13_2 C14_2 120.2(4) . . ?
C13_2 N2_2 C12_2 121.4(3) . . ?
C13_2 N2_2 Pd1_26 110(3) . . ?
C12_2 N2_2 Pd1_26 127(3) . . ?
N2_2 C12_2 C11_2 120.4(3) . . ?
C12_2 C11_2 C15_2 120.2(3) . . ?
C02_3 C01_3 C05_3 120.2(3) . . ?
N1_3 C02_3 C01_3 120.4(3) . . ?
C03_3 N1_3 C02_3 121.4(3) . . ?
C03_3 N1_3 Pd1_25 122(4) . . ?
C02_3 N1_3 Pd1_25 116(4) . . ?
N1_3 C03_3 C04_3 120.2(3) . . ?
C03_3 C04_3 C05_3 120.3(3) . . ?
C01_3 C05_3 C04_3 117.2(3) . . ?
C01_3 C05_3 C06_3 123.3(3) . . ?
C04_3 C05_3 C06_3 119.5(3) . . ?
C07_3 C06_3 C05_3 126.9(4) . . ?
C07_3 C06_3 Se1_3 104(6) . . ?
C05_3 C06_3 Se1_3 129(6) . . ?
O1_3 C07_3 C06_3 121.6(3) . . ?
O1_3 C07_3 C17_3 124.6(3) . . ?
C06_3 C07_3 C17_3 113.7(2) . . ?
C07_3 O1_3 C08_3 125.5(8) . . ?
C16_3 Se1_3 C06_3 100(9) . . ?
C17_3 O2_3 C18_3 125.7(4) . . ?
O2_3 C17_3 C16_3 121.6(3) . . ?
O2_3 C17_3 C07_3 124.6(3) . . ?
C16_3 C17_3 C07_3 113.7(2) . . ?
C17_3 C16_3 C15_3 126.9(4) . . ?
C17_3 C16_3 Se1_3 108(6) . . ?
C15_3 C16_3 Se1_3 125(6) . . ?
C14_3 C15_3 C11_3 117.2(3) . . ?
C14_3 C15_3 C16_3 119.5(3) . . ?
C11_3 C15_3 C16_3 123.2(4) . . ?
C13_3 C14_3 C15_3 120.3(3) . . ?
N2_3 C13_3 C14_3 120.2(3) . . ?
C12_3 N2_3 C13_3 121.4(3) . . ?
C12_3 N2_3 Pd1_27 121(3) . . ?
C13_3 N2_3 Pd1_27 118(3) . . ?
N2_3 C12_3 C11_3 120.4(3) . . ?
C12_3 C11_3 C15_3 120.3(3) . . ?
C02_4 C01_4 C05_4 120.2(3) . . ?
N1_4 C02_4 C01_4 120.4(3) . . ?
C02_4 N1_4 C03_4 121.4(3) . . ?
C02_4 N1_4 Pd1_27 117(3) . . ?
C03_4 N1_4 Pd1_27 118(3) . . ?
N1_4 C03_4 C04_4 120.2(3) . . ?
C03_4 C04_4 C05_4 120.3(3) . . ?
C01_4 C05_4 C04_4 117.2(3) . . ?
C01_4 C05_4 C06_4 123.2(3) . . ?
C04_4 C05_4 C06_4 119.5(3) . . ?
C07_4 C06_4 C05_4 126.9(4) . . ?
C07_4 C06_4 Se1_4 110(6) . . ?
C05_4 C06_4 Se1_4 123(6) . . ?
O1_4 C07_4 C06_4 121.6(3) . . ?
O1_4 C07_4 C17_4 124.6(3) . . ?
C06_4 C07_4 C17_4 113.8(2) . . ?
C07_4 O1_4 C08_4 125.6(4) . . ?
C06_4 Se1_4 C16_4 92(8) . . ?
C17_4 O2_4 C18_4 125.7(5) . . ?
O2_4 C17_4 C16_4 121.7(3) . . ?
O2_4 C17_4 C07_4 124.6(3) . . ?
C16_4 C17_4 C07_4 113.7(2) . . ?
C17_4 C16_4 C15_4 126.9(4) . . ?
C17_4 C16_4 Se1_4 111(5) . . ?
C15_4 C16_4 Se1_4 122(5) . . ?
C14_4 C15_4 C11_4 117.1(3) . . ?
C14_4 C15_4 C16_4 119.5(3) . . ?
C11_4 C15_4 C16_4 123.2(3) . . ?
C13_4 C14_4 C15_4 120.3(3) . . ?
N2_4 C13_4 C14_4 120.2(3) . . ?
C12_4 N2_4 C13_4 121.4(3) . . ?
C12_4 N2_4 Pd1_28 110(3) . . ?
C13_4 N2_4 Pd1_28 129(3) . . ?
N2_4 C12_4 C11_4 120.4(3) . . ?
C12_4 C11_4 C15_4 120.2(3) . . ?
C02_5 C01_5 C05_5 120.2(3) . . ?
N1_5 C02_5 C01_5 120.4(3) . . ?
C03_5 N1_5 C02_5 121.4(3) . . ?
C03_5 N1_5 Pd1_28 122(3) . . ?
C02_5 N1_5 Pd1_28 114(3) . . ?
N1_5 C03_5 C04_5 120.2(3) . . ?
C03_5 C04_5 C05_5 120.3(3) . . ?
C04_5 C05_5 C01_5 117.2(3) . . ?
C04_5 C05_5 C06_5 119.5(3) . . ?
C01_5 C05_5 C06_5 123.2(3) . . ?
C07_5 C06_5 C05_5 127.0(4) . . ?
C07_5 C06_5 Se1_5 103(6) . . ?
C05_5 C06_5 Se1_5 130(6) . . ?
O1_5 C07_5 C06_5 121.6(3) . . ?
O1_5 C07_5 C17_5 124.6(3) . . ?
C06_5 C07_5 C17_5 113.7(2) . . ?
C07_5 O1_5 C08_5 125.7(5) . . ?
C16_5 Se1_5 C06_5 92(9) . . ?
C17_5 O2_5 C18_5 125.7(4) . . ?
O2_5 C17_5 C16_5 121.7(3) . . ?
O2_5 C17_5 C07_5 124.6(3) . . ?
C16_5 C17_5 C07_5 113.7(2) . . ?
C17_5 C16_5 C15_5 127.0(4) . . ?
C17_5 C16_5 Se1_5 117(6) . . ?
C15_5 C16_5 Se1_5 116(6) . . ?
C14_5 C15_5 C11_5 117.2(3) . . ?
C14_5 C15_5 C16_5 119.5(3) . . ?
C11_5 C15_5 C16_5 123.2(3) . . ?
C13_5 C14_5 C15_5 120.3(3) . . ?
N2_5 C13_5 C14_5 120.2(3) . . ?
C13_5 N2_5 C12_5 121.4(3) . . ?
C13_5 N2_5 Pd1_29 117(2) . . ?
C12_5 N2_5 Pd1_29 120(2) . . ?
N2_5 C12_5 C11_5 120.4(3) . . ?
C12_5 C11_5 C15_5 120.3(3) . . ?
C02_6 C01_6 C05_6 120.2(3) . . ?
N1_6 C02_6 C01_6 120.4(3) . . ?
C02_6 N1_6 C03_6 121.4(3) . . ?
C02_6 N1_6 Pd1_29 109(2) . . ?
C03_6 N1_6 Pd1_29 128(2) . . ?
N1_6 C03_6 C04_6 120.2(3) . . ?
C03_6 C04_6 C05_6 120.3(3) . . ?
C04_6 C05_6 C01_6 117.2(3) . . ?
C04_6 C05_6 C06_6 119.5(3) . . ?
C01_6 C05_6 C06_6 123.2(3) . . ?
C07_6 C06_6 C05_6 127.0(4) . . ?
C07_6 C06_6 Se1_6 104(7) . . ?
C05_6 C06_6 Se1_6 129(7) . . ?
O1_6 C07_6 C06_6 121.7(3) . . ?
O1_6 C07_6 C17_6 124.6(3) . . ?
C06_6 C07_6 C17_6 113.7(2) . . ?
C07_6 O1_6 C08_6 125.6(5) . . ?
C16_6 Se1_6 C06_6 99(10) . . ?
C17_6 O2_6 C18_6 125.6(5) . . ?
O2_6 C17_6 C16_6 121.7(3) . . ?
O2_6 C17_6 C07_6 124.6(3) . . ?
C16_6 C17_6 C07_6 113.7(2) . . ?
C17_6 C16_6 C15_6 127.0(4) . . ?
C17_6 C16_6 Se1_6 109(6) . . ?
C15_6 C16_6 Se1_6 124(6) . . ?
C14_6 C15_6 C11_6 117.2(3) . . ?
C14_6 C15_6 C16_6 119.5(3) . . ?
C11_6 C15_6 C16_6 123.2(3) . . ?
C13_6 C14_6 C15_6 120.3(3) . . ?
N2_6 C13_6 C14_6 120.2(3) . . ?
C12_6 N2_6 C13_6 121.4(3) . . ?
C12_6 N2_6 Pd1_25 121(3) . . ?
C13_6 N2_6 Pd1_25 117(3) . . ?
N2_6 C12_6 C11_6 120.4(3) . . ?
C12_6 C11_6 C15_6 120.2(3) . . ?
C02_7 C01_7 C05_7 120.2(3) . . ?
N1_7 C02_7 C01_7 120.4(3) . . ?
C03_7 N1_7 C02_7 121.4(3) . . ?
C03_7 N1_7 Pd1_30 121(3) . . ?
C02_7 N1_7 Pd1_30 116(3) . . ?
N1_7 C03_7 C04_7 120.2(4) . . ?
C03_7 C04_7 C05_7 120.3(3) . . ?
C04_7 C05_7 C01_7 117.2(3) . . ?
C04_7 C05_7 C06_7 119.5(3) . . ?
C01_7 C05_7 C06_7 123.2(3) . . ?
C07_7 C06_7 C05_7 127.0(4) . . ?
C07_7 C06_7 Se1_7 112(5) . . ?
C05_7 C06_7 Se1_7 121(5) . . ?
O1_7 C07_7 C06_7 121.7(3) . . ?
O1_7 C07_7 C17_7 124.6(3) . . ?
C06_7 C07_7 C17_7 113.7(2) . . ?
C07_7 O1_7 C08_7 125.6(5) . . ?
C16_7 Se1_7 C06_7 86(8) . . ?
C17_7 O2_7 C18_7 125.6(5) . . ?
O2_7 C17_7 C16_7 121.7(3) . . ?
O2_7 C17_7 C07_7 124.6(3) . . ?
C16_7 C17_7 C07_7 113.7(2) . . ?
C17_7 C16_7 C15_7 127.0(4) . . ?
C17_7 C16_7 Se1_7 114(5) . . ?
C15_7 C16_7 Se1_7 119(5) . . ?
C11_7 C15_7 C14_7 117.2(3) . . ?
C11_7 C15_7 C16_7 123.2(3) . . ?
C14_7 C15_7 C16_7 119.5(3) . . ?
C13_7 C14_7 C15_7 120.3(3) . . ?
N2_7 C13_7 C14_7 120.2(3) . . ?
C12_7 N2_7 C13_7 121.4(3) . . ?
C12_7 N2_7 Pd1_29 107(2) . . ?
C13_7 N2_7 Pd1_29 131(2) . . ?
N2_7 C12_7 C11_7 120.4(3) . . ?
C12_7 C11_7 C15_7 120.2(3) . . ?
C02_8 C01_8 C05_8 120.2(3) . . ?
N1_8 C02_8 C01_8 120.4(3) . . ?
C03_8 N1_8 C02_8 121.4(3) . . ?
C03_8 N1_8 Pd1_31 115(3) . . ?
C02_8 N1_8 Pd1_31 122(2) . . ?
N1_8 C03_8 C04_8 120.2(3) . . ?
C03_8 C04_8 C05_8 120.3(4) . . ?
C01_8 C05_8 C04_8 117.2(3) . . ?
C01_8 C05_8 C06_8 123.3(3) . . ?
C04_8 C05_8 C06_8 119.5(3) . . ?
C07_8 C06_8 C05_8 127.0(4) . . ?
C07_8 C06_8 Se1_8 108(6) . . ?
C05_8 C06_8 Se1_8 125(6) . . ?
O1_8 C07_8 C06_8 121.7(3) . . ?
O1_8 C07_8 C17_8 124.6(3) . . ?
C06_8 C07_8 C17_8 113.7(2) . . ?
C07_8 O1_8 C08_8 125.6(5) . . ?
C16_8 Se1_8 C06_8 93(9) . . ?
C17_8 O2_8 C18_8 125.6(5) . . ?
O2_8 C17_8 C16_8 121.7(3) . . ?
O2_8 C17_8 C07_8 124.6(3) . . ?
C16_8 C17_8 C07_8 113.8(2) . . ?
C17_8 C16_8 C15_8 127.0(4) . . ?
C17_8 C16_8 Se1_8 111(7) . . ?
C15_8 C16_8 Se1_8 121(7) . . ?
C14_8 C15_8 C11_8 117.2(3) . . ?
C14_8 C15_8 C16_8 119.5(3) . . ?
C11_8 C15_8 C16_8 123.2(3) . . ?
C13_8 C14_8 C15_8 120.3(3) . . ?
N2_8 C13_8 C14_8 120.2(3) . . ?
C12_8 N2_8 C13_8 121.4(3) . . ?
C12_8 N2_8 Pd1_30 121(3) . . ?
C13_8 N2_8 Pd1_30 115(3) . . ?
N2_8 C12_8 C11_8 120.4(3) . . ?
C12_8 C11_8 C15_8 120.2(3) . . ?
C02_9 C01_9 C05_9 120.2(3) . . ?
N1_9 C02_9 C01_9 120.4(3) . . ?
C02_9 N1_9 C03_9 121.4(3) . . ?
C02_9 N1_9 Pd1_25 113(3) . . ?
C03_9 N1_9 Pd1_25 126(3) . . ?
N1_9 C03_9 C04_9 120.2(4) . . ?
C03_9 C04_9 C05_9 120.3(3) . . ?
C04_9 C05_9 C01_9 117.2(3) . . ?
C04_9 C05_9 C06_9 119.5(3) . . ?
C01_9 C05_9 C06_9 123.2(4) . . ?
C07_9 C06_9 C05_9 126.9(4) . . ?
C07_9 C06_9 Se1_9 114(5) . . ?
C05_9 C06_9 Se1_9 119(5) . . ?
O1_9 C07_9 C06_9 121.6(3) . . ?
O1_9 C07_9 C17_9 124.6(3) . . ?
C06_9 C07_9 C17_9 113.7(2) . . ?
C07_9 O1_9 C08_9 125.7(5) . . ?
C06_9 Se1_9 C16_9 89(7) . . ?
C17_9 O2_9 C18_9 125.7(5) . . ?
O2_9 C17_9 C16_9 121.6(3) . . ?
O2_9 C17_9 C07_9 124.6(3) . . ?
C16_9 C17_9 C07_9 113.7(2) . . ?
C17_9 C16_9 C15_9 126.9(4) . . ?
C17_9 C16_9 Se1_9 110(5) . . ?
C15_9 C16_9 Se1_9 123(5) . . ?
C14_9 C15_9 C11_9 117.1(3) . . ?
C14_9 C15_9 C16_9 119.4(3) . . ?
C11_9 C15_9 C16_9 123.2(3) . . ?
C13_9 C14_9 C15_9 120.3(3) . . ?
N2_9 C13_9 C14_9 120.2(3) . . ?
C13_9 N2_9 C12_9 121.4(3) . . ?
C13_9 N2_9 Pd1_31 119(3) . . ?
C12_9 N2_9 Pd1_31 120(3) . . ?
N2_9 C12_9 C11_9 120.4(3) . . ?
C12_9 C11_9 C15_9 120.2(3) . . ?
C02_10 C01_10 C05_10 120.2(3) . . ?
N1_10 C02_10 C01_10 120.4(3) . . ?
C03_10 N1_10 C02_10 121.4(3) . . ?
C03_10 N1_10 Pd1_31 122(2) . . ?
C02_10 N1_10 Pd1_31 117(2) . . ?
N1_10 C03_10 C04_10 120.2(3) . . ?
C03_10 C04_10 C05_10 120.3(3) . . ?
C04_10 C05_10 C01_10 117.2(3) . . ?
C04_10 C05_10 C06_10 119.5(3) . . ?
C01_10 C05_10 C06_10 123.2(3) . . ?
C07_10 C06_10 C05_10 126.9(4) . . ?
C07_10 C06_10 Se1_10 111(5) . . ?
C05_10 C06_10 Se1_10 122(5) . . ?
O1_10 C07_10 C06_10 121.6(3) . . ?
O1_10 C07_10 C17_10 124.6(3) . . ?
C06_10 C07_10 C17_10 113.7(2) . . ?
C07_10 O1_10 C08_10 125.6(5) . . ?
C16_10 Se1_10 C06_10 80(7) . . ?
C17_10 O2_10 C18_10 125.4(9) . . ?
O2_10 C17_10 C16_10 121.7(3) . . ?
O2_10 C17_10 C07_10 124.6(3) . . ?
C16_10 C17_10 C07_10 113.7(2) . . ?
C17_10 C16_10 C15_10 126.9(4) . . ?
C17_10 C16_10 Se1_10 122(5) . . ?
C15_10 C16_10 Se1_10 111(5) . . ?
C14_10 C15_10 C11_10 117.2(3) . . ?
C14_10 C15_10 C16_10 119.5(3) . . ?
C11_10 C15_10 C16_10 123.2(3) . . ?
C13_10 C14_10 C15_10 120.3(3) . . ?
N2_10 C13_10 C14_10 120.2(3) . . ?
C13_10 N2_10 C12_10 121.4(3) . . ?
C13_10 N2_10 Pd1_32 119(3) . . ?
C12_10 N2_10 Pd1_32 118(3) . . ?
N2_10 C12_10 C11_10 120.4(3) . . ?
C12_10 C11_10 C15_10 120.2(3) . . ?
C02_11 C01_11 C05_11 120.2(3) . . ?
N1_11 C02_11 C01_11 120.4(3) . . ?
N1_11 C02_11 Pd1_32 48(3) . . ?
C01_11 C02_11 Pd1_32 165(3) . . ?
C02_11 N1_11 C03_11 121.4(3) . . ?
C02_11 N1_11 Pd1_32 102(4) . . ?
C03_11 N1_11 Pd1_32 135(4) . . ?
N1_11 C03_11 C04_11 120.2(3) . . ?
C03_11 C04_11 C05_11 120.3(3) . . ?
C01_11 C05_11 C04_11 117.2(3) . . ?
C01_11 C05_11 C06_11 123.2(3) . . ?
C04_11 C05_11 C06_11 119.5(3) . . ?
C07_11 C06_11 C05_11 127.0(4) . . ?
C07_11 C06_11 Se1_11 105(5) . . ?
C05_11 C06_11 Se1_11 128(5) . . ?
O1_11 C07_11 C06_11 121.7(3) . . ?
O1_11 C07_11 C17_11 124.6(3) . . ?
C06_11 C07_11 C17_11 113.8(2) . . ?
C07_11 O1_11 C08_11 125.7(4) . . ?
C16_11 Se1_11 C06_11 96(8) . . ?
C17_11 O2_11 C18_11 125.6(5) . . ?
O2_11 C17_11 C16_11 121.6(3) . . ?
O2_11 C17_11 C07_11 124.6(3) . . ?
C16_11 C17_11 C07_11 113.7(2) . . ?
C17_11 C16_11 C15_11 126.9(4) . . ?
C17_11 C16_11 Se1_11 111(6) . . ?
C15_11 C16_11 Se1_11 122(6) . . ?
C14_11 C15_11 C11_11 117.2(3) . . ?
C14_11 C15_11 C16_11 119.5(3) . . ?
C11_11 C15_11 C16_11 123.2(3) . . ?
C13_11 C14_11 C15_11 120.3(3) . . ?
N2_11 C13_11 C14_11 120.2(4) . . ?
C13_11 N2_11 C12_11 121.4(3) . . ?
C13_11 N2_11 Pd1_26 116(3) . . ?
C12_11 N2_11 Pd1_26 121(3) . . ?
N2_11 C12_11 C11_11 120.4(3) . . ?
C12_11 C11_11 C15_11 120.2(3) . . ?
C02_12 C01_12 C05_12 120.2(3) . . ?
N1_12 C02_12 C01_12 120.4(3) . . ?
C03_12 N1_12 C02_12 121.4(3) . . ?
C03_12 N1_12 Pd1_33 126(3) . . ?
C02_12 N1_12 Pd1_33 113(3) . . ?
N1_12 C03_12 C04_12 120.2(3) . . ?
C03_12 C04_12 C05_12 120.3(3) . . ?
C04_12 C05_12 C01_12 117.1(3) . . ?
C04_12 C05_12 C06_12 119.5(3) . . ?
C01_12 C05_12 C06_12 123.2(3) . . ?
C07_12 C06_12 C05_12 126.9(4) . . ?
C07_12 C06_12 Se1_12 105(7) . . ?
C05_12 C06_12 Se1_12 128(7) . . ?
O1_12 C07_12 C06_12 121.6(3) . . ?
O1_12 C07_12 C17_12 124.6(3) . . ?
C06_12 C07_12 C17_12 113.7(2) . . ?
O1_12 C07_12 Se1_12 161(5) . . ?
C06_12 C07_12 Se1_12 39(5) . . ?
C17_12 C07_12 Se1_12 74(5) . . ?
C07_12 O1_12 C08_12 125.6(4) . . ?
C06_12 Se1_12 C16_12 105(10) . . ?
C06_12 Se1_12 C07_12 36(4) . . ?
C16_12 Se1_12 C07_12 70(6) . . ?
C06_12 Se1_12 C17_12 70(7) . . ?
C16_12 Se1_12 C17_12 35(4) . . ?
C07_12 Se1_12 C17_12 35(3) . . ?
C17_12 O2_12 C18_12 125.7(5) . . ?
O2_12 C17_12 C16_12 121.6(3) . . ?
O2_12 C17_12 C07_12 124.6(3) . . ?
C16_12 C17_12 C07_12 113.7(2) . . ?
O2_12 C17_12 Se1_12 165(5) . . ?
C16_12 C17_12 Se1_12 43(4) . . ?
C07_12 C17_12 Se1_12 71(4) . . ?
C17_12 C16_12 C15_12 126.9(4) . . ?
C17_12 C16_12 Se1_12 101(6) . . ?
C15_12 C16_12 Se1_12 131(6) . . ?
C14_12 C15_12 C11_12 117.1(3) . . ?
C14_12 C15_12 C16_12 119.5(3) . . ?
C11_12 C15_12 C16_12 123.2(3) . . ?
C13_12 C14_12 C15_12 120.3(4) . . ?
N2_12 C13_12 C14_12 120.2(3) . . ?
C13_12 N2_12 C12_12 121.4(3) . . ?
C13_12 N2_12 Pd1_32 124(4) . . ?
C12_12 N2_12 Pd1_32 114(4) . . ?
N2_12 C12_12 C11_12 120.4(3) . . ?
C12_12 C11_12 C15_12 120.2(3) . . ?
C02_13 C01_13 C05_13 120.2(3) . . ?
N1_13 C02_13 C01_13 120.4(3) . . ?
C03_13 N1_13 C02_13 121.4(3) . . ?
C03_13 N1_13 Pd1_34 120(3) . . ?
C02_13 N1_13 Pd1_34 118(3) . . ?
N1_13 C03_13 C04_13 120.2(5) . . ?
C03_13 C04_13 C05_13 120.3(4) . . ?
C01_13 C05_13 C04_13 117.1(3) . . ?
C01_13 C05_13 C06_13 123.2(4) . . ?
C04_13 C05_13 C06_13 119.4(4) . . ?
C07_13 C06_13 C05_13 126.9(4) . . ?
C07_13 C06_13 Se1_13 99(6) . . ?
C05_13 C06_13 Se1_13 134(6) . . ?
O1_13 C07_13 C06_13 121.7(3) . . ?
O1_13 C07_13 C17_13 124.6(3) . . ?
C06_13 C07_13 C17_13 113.7(2) . . ?
C07_13 O1_13 C08_13 125.9(5) . . ?
C16_13 Se1_13 C06_13 106(10) . . ?
C16_13 Se1_13 C17_13 36(4) . . ?
C06_13 Se1_13 C17_13 70(6) . . ?
C17_13 O2_13 C18_13 125.7(5) . . ?
O2_13 C17_13 C16_13 121.7(3) . . ?
O2_13 C17_13 C07_13 124.6(3) . . ?
C16_13 C17_13 C07_13 113.7(2) . . ?
O2_13 C17_13 Se1_13 158(4) . . ?
C16_13 C17_13 Se1_13 36(4) . . ?
C07_13 C17_13 Se1_13 77(4) . . ?
C17_13 C16_13 Se1_13 108(6) . . ?
C17_13 C16_13 C15_13 126.9(4) . . ?
Se1_13 C16_13 C15_13 125(6) . . ?
C14_13 C15_13 C11_13 117.2(3) . . ?
C14_13 C15_13 C16_13 119.5(4) . . ?
C11_13 C15_13 C16_13 123.2(4) . . ?
C13_13 C14_13 C15_13 120.3(4) . . ?
N2_13 C13_13 C14_13 120.2(4) . . ?
C13_13 N2_13 C12_13 121.4(3) . . ?
C13_13 N2_13 Pd1_33 135(3) . . ?
C12_13 N2_13 Pd1_33 104(3) . . ?
N2_13 C12_13 C11_13 120.4(3) . . ?
N2_13 C12_13 Pd1_33 45(2) . . ?
C11_13 C12_13 Pd1_33 165(2) . . ?
C12_13 C11_13 C15_13 120.2(3) . . ?
C02_14 C01_14 C05_14 120.3(3) . . ?
N1_14 C02_14 C01_14 120.4(3) . . ?
C02_14 N1_14 C03_14 121.3(3) . . ?
C02_14 N1_14 Pd1_26 120(3) . . ?
C03_14 N1_14 Pd1_26 115(4) . . ?
N1_14 C03_14 C04_14 120.2(3) . . ?
C03_14 C04_14 C05_14 120.3(3) . . ?
C04_14 C05_14 C01_14 117.2(3) . . ?
C04_14 C05_14 C06_14 119.5(3) . . ?
C01_14 C05_14 C06_14 123.2(3) . . ?
C07_14 C06_14 C05_14 127.0(4) . . ?
C07_14 C06_14 Se1_14 98(5) . . ?
C05_14 C06_14 Se1_14 135(5) . . ?
O1_14 C07_14 C06_14 121.7(3) . . ?
O1_14 C07_14 C17_14 124.6(3) . . ?
C06_14 C07_14 C17_14 113.7(2) . . ?
C07_14 O1_14 C08_14 125.6(4) . . ?
C16_14 Se1_14 C06_14 93(8) . . ?
C17_14 O2_14 C18_14 124.7(5) . . ?
O2_14 C17_14 C16_14 121.7(3) . . ?
O2_14 C17_14 C07_14 124.6(3) . . ?
C16_14 C17_14 C07_14 113.7(2) . . ?
C17_14 C16_14 C15_14 127.0(4) . . ?
C17_14 C16_14 Se1_14 122(7) . . ?
C15_14 C16_14 Se1_14 111(7) . . ?
C14_14 C15_14 C11_14 117.2(3) . . ?
C14_14 C15_14 C16_14 119.5(3) . . ?
C11_14 C15_14 C16_14 123.2(3) . . ?
C13_14 C14_14 C15_14 120.3(4) . . ?
N2_14 C13_14 C14_14 120.2(3) . . ?
C13_14 N2_14 C12_14 121.4(3) . . ?
C13_14 N2_14 Pd1_34 118(2) . . ?
C12_14 N2_14 Pd1_34 119(3) . . ?
N2_14 C12_14 C11_14 120.4(3) . . ?
C12_14 C11_14 C15_14 120.2(3) . . ?
C02_15 C01_15 C05_15 120.2(3) . . ?
N1_15 C02_15 C01_15 120.4(3) . . ?
N1_15 C02_15 Pd1_34 41(2) . . ?
C01_15 C02_15 Pd1_34 161(3) . . ?
C03_15 N1_15 C02_15 121.4(4) . . ?
C03_15 N1_15 Pd1_34 130(3) . . ?
C02_15 N1_15 Pd1_34 108(3) . . ?
N1_15 C03_15 C04_15 120.1(4) . . ?
C03_15 C04_15 C05_15 120.3(4) . . ?
C01_15 C05_15 C04_15 117.2(4) . . ?
C01_15 C05_15 C06_15 123.2(3) . . ?
C04_15 C05_15 C06_15 119.5(3) . . ?
C07_15 C06_15 C05_15 126.9(4) . . ?
C07_15 C06_15 Se1_15 110(4) . . ?
C05_15 C06_15 Se1_15 123(4) . . ?
O1_15 C07_15 C06_15 121.7(3) . . ?
O1_15 C07_15 C17_15 124.6(4) . . ?
C06_15 C07_15 C17_15 113.7(2) . . ?
C07_15 O1_15 C08_15 125.6(5) . . ?
C16_15 Se1_15 C06_15 86(6) . . ?
C17_15 O2_15 C18_15 125.5(6) . . ?
O2_15 C17_15 C16_15 121.7(3) . . ?
O2_15 C17_15 C07_15 124.5(3) . . ?
C16_15 C17_15 C07_15 113.8(3) . . ?
C17_15 C16_15 C15_15 126.9(4) . . ?
C17_15 C16_15 Se1_15 117(5) . . ?
C15_15 C16_15 Se1_15 116(5) . . ?
C11_15 C15_15 C14_15 117.2(3) . . ?
C11_15 C15_15 C16_15 123.2(5) . . ?
C14_15 C15_15 C16_15 119.4(3) . . ?
C13_15 C14_15 C15_15 120.3(3) . . ?
N2_15 C13_15 C14_15 120.1(7) . . ?
C13_15 N2_15 C12_15 121.5(3) . . ?
C13_15 N2_15 Pd1_35 121(3) . . ?
C12_15 N2_15 Pd1_35 117(3) . . ?
N2_15 C12_15 C11_15 120.4(3) . . ?
C12_15 C11_15 C15_15 120.2(3) . . ?
C02_16 C01_16 C05_16 120.2(3) . . ?
N1_16 C02_16 C01_16 120.4(3) . . ?
N1_16 C02_16 Pd1_35 59(2) . . ?
C01_16 C02_16 Pd1_35 170(4) . . ?
C02_16 N1_16 C03_16 121.4(3) . . ?
C02_16 N1_16 Pd1_35 89(3) . . ?
C03_16 N1_16 Pd1_35 148(3) . . ?
N1_16 C03_16 C04_16 120.2(3) . . ?
C03_16 C04_16 C05_16 120.3(3) . . ?
C01_16 C05_16 C04_16 117.2(3) . . ?
C01_16 C05_16 C06_16 123.2(4) . . ?
C04_16 C05_16 C06_16 119.5(3) . . ?
C07_16 C06_16 Se1_16 106(7) . . ?
C07_16 C06_16 C05_16 126.9(4) . . ?
Se1_16 C06_16 C05_16 126(7) . . ?
O1_16 C07_16 C06_16 121.6(3) . . ?
O1_16 C07_16 C17_16 124.6(3) . . ?
C06_16 C07_16 C17_16 113.7(3) . . ?
O1_16 C07_16 Se1_16 157(5) . . ?
C06_16 C07_16 Se1_16 36(5) . . ?
C17_16 C07_16 Se1_16 78(5) . . ?
C07_16 O1_16 C08_16 125.7(5) . . ?
C06_16 Se1_16 C16_16 109(10) . . ?
C06_16 Se1_16 C07_16 38(4) . . ?
C16_16 Se1_16 C07_16 72(6) . . ?
C06_16 Se1_16 C17_16 73(7) . . ?
C16_16 Se1_16 C17_16 36(3) . . ?
C07_16 Se1_16 C17_16 36(2) . . ?
C17_16 O2_16 C18_16 125.7(5) . . ?
O2_16 C17_16 C16_16 121.7(3) . . ?
O2_16 C17_16 C07_16 124.6(3) . . ?
C16_16 C17_16 C07_16 113.7(2) . . ?
O2_16 C17_16 Se1_16 168(5) . . ?
C16_16 C17_16 Se1_16 48(4) . . ?
C07_16 C17_16 Se1_16 66(4) . . ?
C17_16 C16_16 C15_16 127.0(4) . . ?
C17_16 C16_16 Se1_16 96(6) . . ?
C15_16 C16_16 Se1_16 137(6) . . ?
C11_16 C15_16 C14_16 117.2(3) . . ?
C11_16 C15_16 C16_16 123.2(3) . . ?
C14_16 C15_16 C16_16 119.4(3) . . ?
C13_16 C14_16 C15_16 120.3(3) . . ?
N2_16 C13_16 C14_16 120.2(4) . . ?
C12_16 N2_16 C13_16 121.4(3) . . ?
C12_16 N2_16 Pd1_27 117(3) . . ?
C13_16 N2_16 Pd1_27 120(3) . . ?
N2_16 C12_16 C11_16 120.4(3) . . ?
C12_16 C11_16 C15_16 120.2(3) . . ?
C02_17 C01_17 C05_17 120.2(3) . . ?
N1_17 C02_17 C01_17 120.4(3) . . ?
C03_17 N1_17 C02_17 121.4(3) . . ?
C03_17 N1_17 Pd1_36 134(3) . . ?
C02_17 N1_17 Pd1_36 104(3) . . ?
N1_17 C03_17 C04_17 120.2(4) . . ?
C03_17 C04_17 C05_17 120.4(3) . . ?
C01_17 C05_17 C04_17 117.3(3) . . ?
C01_17 C05_17 C06_17 123.1(4) . . ?
C04_17 C05_17 C06_17 119.6(3) . . ?
Se1_17 C06_17 C07_17 90(10) . . ?
Se1_17 C06_17 C05_17 143(10) . . ?
C07_17 C06_17 C05_17 126.8(4) . . ?
O1_17 C07_17 C06_17 121.7(3) . . ?
O1_17 C07_17 C17_17 124.6(3) . . ?
C06_17 C07_17 C17_17 113.7(3) . . ?
O1_17 C07_17 Se1_17 157(9) . . ?
C06_17 C07_17 Se1_17 37(9) . . ?
C17_17 C07_17 Se1_17 77(9) . . ?
C07_17 O1_17 C08_17 125.6(5) . . ?
C06_17 Se1_17 C16_17 137(10) . . ?
C06_17 Se1_17 C07_17 53(9) . . ?
C16_17 Se1_17 C07_17 87(10) . . ?
C06_17 Se1_17 C17_17 96(10) . . ?
C16_17 Se1_17 C17_17 44(6) . . ?
C07_17 Se1_17 C17_17 43(5) . . ?
C17_17 O2_17 C18_17 125.7(5) . . ?
O2_17 C17_17 C16_17 121.6(3) . . ?
O2_17 C17_17 C07_17 124.5(4) . . ?
C16_17 C17_17 C07_17 113.7(3) . . ?
O2_17 C17_17 Se1_17 174(8) . . ?
C16_17 C17_17 Se1_17 55(8) . . ?
C07_17 C17_17 Se1_17 59(8) . . ?
C17_17 C16_17 C15_17 126.9(4) . . ?
C17_17 C16_17 Se1_17 81(7) . . ?
C15_17 C16_17 Se1_17 151(8) . . ?
C11_17 C15_17 C14_17 117.2(4) . . ?
C11_17 C15_17 C16_17 123.2(3) . . ?
C14_17 C15_17 C16_17 119.5(4) . . ?
C13_17 C14_17 C15_17 120.3(4) . . ?
N2_17 C13_17 C14_17 120.1(3) . . ?
C12_17 N2_17 C13_17 121.4(3) . . ?
C12_17 N2_17 Pd1_35 75(3) . . ?
C13_17 N2_17 Pd1_35 164(3) . . ?
N2_17 C12_17 C11_17 120.4(3) . . ?
N2_17 C12_17 Pd1_35 69(3) . . ?
C11_17 C12_17 Pd1_35 170(3) . . ?
C12_17 C11_17 C15_17 120.2(3) . . ?
C02_18 C01_18 C05_18 120.2(3) . . ?
N1_18 C02_18 C01_18 120.4(3) . . ?
C02_18 N1_18 C03_18 121.4(3) . . ?
C02_18 N1_18 Pd1_28 117(3) . . ?
C03_18 N1_18 Pd1_28 119(3) . . ?
N1_18 C03_18 C04_18 120.2(3) . . ?
C03_18 C04_18 C05_18 120.3(3) . . ?
C04_18 C05_18 C01_18 117.2(3) . . ?
C04_18 C05_18 C06_18 119.5(3) . . ?
C01_18 C05_18 C06_18 123.2(3) . . ?
C07_18 C06_18 C05_18 126.9(4) . . ?
C07_18 C06_18 Se1_18 108(7) . . ?
C05_18 C06_18 Se1_18 125(7) . . ?
O1_18 C07_18 C06_18 121.6(3) . . ?
O1_18 C07_18 C17_18 124.6(3) . . ?
C06_18 C07_18 C17_18 113.8(2) . . ?
C07_18 O1_18 C08_18 125.7(4) . . ?
C16_18 Se1_18 C06_18 97(10) . . ?
C17_18 O2_18 C18_18 125.6(4) . . ?
O2_18 C17_18 C16_18 121.7(3) . . ?
O2_18 C17_18 C07_18 124.6(3) . . ?
C16_18 C17_18 C07_18 113.7(2) . . ?
C17_18 C16_18 C15_18 126.9(4) . . ?
C17_18 C16_18 Se1_18 106(8) . . ?
C15_18 C16_18 Se1_18 127(8) . . ?
C14_18 C15_18 C16_18 119.5(4) . . ?
C13_18 C14_18 C15_18 120.3(3) . . ?
N2_18 C13_18 C14_18 120.3(3) . . ?
C12_18 N2_18 C13_18 121.5(4) . . ?
C12_18 N2_18 Pd1_36 117(3) . . ?
C13_18 N2_18 Pd1_36 121(3) . . ?
C02_19 C01_19 C05_19 120.2(3) . . ?
N1_19 C02_19 C01_19 120.4(3) . . ?
C03_19 N1_19 C02_19 121.4(3) . . ?
C03_19 N1_19 Pd1_36 113(3) . . ?
C02_19 N1_19 Pd1_36 126(3) . . ?
N1_19 C03_19 C04_19 120.2(3) . . ?
C03_19 C04_19 C05_19 120.3(4) . . ?
C04_19 C05_19 C01_19 117.2(3) . . ?
C04_19 C05_19 C06_19 119.5(3) . . ?
C01_19 C05_19 C06_19 123.2(3) . . ?
C07_19 C06_19 C05_19 126.9(4) . . ?
C07_19 C06_19 Se1_19 103(5) . . ?
C05_19 C06_19 Se1_19 130(5) . . ?
O1_19 C07_19 C06_19 121.7(3) . . ?
O1_19 C07_19 C17_19 124.6(3) . . ?
C06_19 C07_19 C17_19 113.7(2) . . ?
C07_19 O1_19 C08_19 125.7(5) . . ?
C16_19 Se1_19 C06_19 92(8) . . ?
C17_19 O2_19 C18_19 125.7(4) . . ?
O2_19 C17_19 C16_19 121.7(3) . . ?
O2_19 C17_19 C07_19 124.6(3) . . ?
C16_19 C17_19 C07_19 113.7(2) . . ?
C17_19 C16_19 C15_19 127.0(4) . . ?
C17_19 C16_19 Se1_19 117(6) . . ?
C15_19 C16_19 Se1_19 116(6) . . ?
C14_19 C15_19 C11_19 117.2(3) . . ?
C14_19 C15_19 C16_19 119.5(3) . . ?
C11_19 C15_19 C16_19 123.2(3) . . ?
C13_19 C14_19 C15_19 120.3(3) . . ?
N2_19 C13_19 C14_19 120.2(3) . . ?
C13_19 N2_19 C12_19 121.4(3) . . ?
C13_19 N2_19 Pd1_30 107(3) . 7_455 ?
C12_19 N2_19 Pd1_30 128(3) . 7_455 ?
N2_19 C12_19 C11_19 120.4(3) . . ?
C12_19 C11_19 C15_19 120.2(3) . . ?
C02_20 C01_20 C05_20 120.3(3) . . ?
N1_20 C02_20 C01_20 120.4(3) . . ?
C02_20 N1_20 C03_20 121.4(3) . . ?
C02_20 N1_20 Pd1_31 128(2) . 7_455 ?
C03_20 N1_20 Pd1_31 111(2) . 7_455 ?
N1_20 C03_20 C04_20 120.2(3) . . ?
C03_20 C04_20 C05_20 120.3(3) . . ?
C01_20 C05_20 C04_20 117.2(3) . . ?
C01_20 C05_20 C06_20 123.2(3) . . ?
C04_20 C05_20 C06_20 119.5(3) . . ?
C07_20 C06_20 C05_20 126.9(4) . . ?
C07_20 C06_20 Se1_20 109(6) . . ?
C05_20 C06_20 Se1_20 123(6) . . ?
O1_20 C07_20 C06_20 121.7(3) . . ?
O1_20 C07_20 C17_20 124.6(3) . . ?
C06_20 C07_20 C17_20 113.7(2) . . ?
C07_20 O1_20 C08_20 125.6(5) . . ?
C06_20 Se1_20 C16_20 98(9) . . ?
C17_20 O2_20 C18_20 125.6(6) . . ?
O2_20 C17_20 C16_20 121.7(3) . . ?
O2_20 C17_20 C07_20 124.6(3) . . ?
C16_20 C17_20 C07_20 113.7(2) . . ?
C17_20 C16_20 C15_20 127.0(4) . . ?
C17_20 C16_20 Se1_20 105(6) . . ?
C15_20 C16_20 Se1_20 128(6) . . ?
C14_20 C15_20 C11_20 117.2(3) . . ?
C14_20 C15_20 C16_20 119.5(3) . . ?
C11_20 C15_20 C16_20 123.2(3) . . ?
C13_20 C14_20 C15_20 120.3(3) . . ?
N2_20 C13_20 C14_20 120.2(3) . . ?
C13_20 N2_20 C12_20 121.4(3) . . ?
C13_20 N2_20 Pd1_28 133(3) . . ?
C12_20 N2_20 Pd1_28 106(3) . . ?
N2_20 C12_20 C11_20 120.4(3) . . ?
C12_20 C11_20 C15_20 120.2(3) . . ?
C02_21 C01_21 C05_21 120.2(3) . . ?
N1_21 C02_21 C01_21 120.4(3) . . ?
N1_21 C02_21 Pd1_29 40(2) . . ?
C01_21 C02_21 Pd1_29 160.4(19) . . ?
C03_21 N1_21 C02_21 121.4(3) . . ?
C03_21 N1_21 Pd1_29 127(2) . . ?
C02_21 N1_21 Pd1_29 111(2) . . ?
N1_21 C03_21 C04_21 120.2(3) . . ?
C03_21 C04_21 C05_21 120.3(3) . . ?
C01_21 C05_21 C04_21 117.2(3) . . ?
C01_21 C05_21 C06_21 123.2(3) . . ?
C04_21 C05_21 C06_21 119.4(3) . . ?
C07_21 C06_21 C05_21 126.9(4) . . ?
C07_21 C06_21 Se1_21 113(5) . . ?
C05_21 C06_21 Se1_21 120(5) . . ?
O1_21 C07_21 C06_21 121.7(3) . . ?
O1_21 C07_21 C17_21 124.6(3) . . ?
C06_21 C07_21 C17_21 113.7(2) . . ?
C07_21 O1_21 C08_21 125.6(5) . . ?
C16_21 Se1_21 C06_21 82(7) . . ?
C17_21 O2_21 C18_21 125.7(5) . . ?
O2_21 C17_21 C16_21 121.7(3) . . ?
O2_21 C17_21 C07_21 124.6(3) . . ?
C16_21 C17_21 C07_21 113.7(2) . . ?
C17_21 C16_21 C15_21 127.0(4) . . ?
C17_21 C16_21 Se1_21 117(5) . . ?
C15_21 C16_21 Se1_21 116(5) . . ?
C14_21 C15_21 C11_21 117.2(3) . . ?
C14_21 C15_21 C16_21 119.5(3) . . ?
C11_21 C15_21 C16_21 123.2(3) . . ?
C13_21 C14_21 C15_21 120.3(3) . . ?
N2_21 C13_21 C14_21 120.2(3) . . ?
C12_21 N2_21 C13_21 121.4(3) . . ?
C12_21 N2_21 Pd1_32 114(3) . 7_455 ?
C13_21 N2_21 Pd1_32 123(4) . 7_455 ?
N2_21 C12_21 C11_21 120.4(3) . . ?
C12_21 C11_21 C15_21 120.2(3) . . ?
C02_22 C01_22 C05_22 120.2(3) . . ?
N1_22 C02_22 C01_22 120.4(3) . . ?
C03_22 N1_22 C02_22 121.3(3) . . ?
C03_22 N1_22 Pd1_33 114(3) . 7_455 ?
C02_22 N1_22 Pd1_33 123(3) . 7_455 ?
N1_22 C03_22 C04_22 120.2(3) . . ?
C03_22 C04_22 C05_22 120.2(3) . . ?
C04_22 C05_22 C01_22 117.1(3) . . ?
C04_22 C05_22 C06_22 119.5(3) . . ?
C01_22 C05_22 C06_22 123.2(3) . . ?
C07_22 C06_22 C05_22 126.9(4) . . ?
C07_22 C06_22 Se1_22 110(7) . . ?
C05_22 C06_22 Se1_22 122(7) . . ?
O1_22 C07_22 C06_22 121.7(3) . . ?
O1_22 C07_22 C17_22 124.6(3) . . ?
C06_22 C07_22 C17_22 113.7(2) . . ?
O1_22 C07_22 Se1_22 155(5) . . ?
C06_22 C07_22 Se1_22 36(4) . . ?
C17_22 C07_22 Se1_22 79(4) . . ?
C07_22 O1_22 C08_22 125.6(5) . . ?
C06_22 Se1_22 C16_22 99(10) . . ?
C06_22 Se1_22 C07_22 34(4) . . ?
C16_22 Se1_22 C07_22 67(6) . . ?
C17_22 O2_22 C18_22 125.7(5) . . ?
O2_22 C17_22 C16_22 121.7(3) . . ?
O2_22 C17_22 C07_22 124.6(3) . . ?
C16_22 C17_22 C07_22 113.7(2) . . ?
C17_22 C16_22 C15_22 126.9(4) . . ?
C17_22 C16_22 Se1_22 99(6) . . ?
C15_22 C16_22 Se1_22 133(6) . . ?
C14_22 C15_22 C11_22 117.2(3) . . ?
C14_22 C15_22 C16_22 119.5(3) . . ?
C11_22 C15_22 C16_22 123.2(3) . . ?
C13_22 C14_22 C15_22 120.3(3) . . ?
N2_22 C13_22 C14_22 120.2(3) . . ?
N2_22 C13_22 Pd1_30 45(3) . . ?
C14_22 C13_22 Pd1_30 165(3) . . ?
C13_22 N2_22 C12_22 121.4(3) . . ?
C13_22 N2_22 Pd1_30 103(4) . . ?
C12_22 N2_22 Pd1_30 136(4) . . ?
N2_22 C12_22 C11_22 120.4(3) . . ?
C12_22 C11_22 C15_22 120.3(3) . . ?
C02_23 C01_23 C05_23 120.2(3) . . ?
N1_23 C02_23 C01_23 120.4(3) . . ?
C02_23 N1_23 C03_23 121.4(3) . . ?
C02_23 N1_23 Pd1_33 114(3) . 7_455 ?
C03_23 N1_23 Pd1_33 123(3) . 7_455 ?
N1_23 C03_23 C04_23 120.2(4) . . ?
C03_23 C04_23 C05_23 120.3(3) . . ?
C04_23 C05_23 C01_23 117.1(3) . . ?
C04_23 C05_23 C06_23 119.4(3) . . ?
C01_23 C05_23 C06_23 123.2(4) . . ?
C07_23 C06_23 C05_23 126.9(4) . . ?
C07_23 C06_23 Se1_23 101(8) . . ?
C05_23 C06_23 Se1_23 132(8) . . ?
O1_23 C07_23 C06_23 121.6(4) . . ?
O1_23 C07_23 C17_23 124.6(4) . . ?
C06_23 C07_23 C17_23 113.7(2) . . ?
O1_23 C07_23 Se1_23 162(6) . . ?
C06_23 C07_23 Se1_23 40(6) . . ?
C17_23 C07_23 Se1_23 73(6) . . ?
C07_23 O1_23 C08_23 125.5(5) . . ?
C06_23 Se1_23 C16_23 113(10) . . ?
C06_23 Se1_23 C07_23 38(4) . . ?
C16_23 Se1_23 C07_23 74(7) . . ?
C06_23 Se1_23 C17_23 75(7) . . ?
C16_23 Se1_23 C17_23 38(4) . . ?
C07_23 Se1_23 C17_23 37(3) . . ?
C17_23 O2_23 C18_23 125.6(5) . . ?
O2_23 C17_23 C16_23 121.7(3) . . ?
O2_23 C17_23 C07_23 124.6(3) . . ?
C16_23 C17_23 C07_23 113.8(2) . . ?
O2_23 C17_23 Se1_23 165(5) . . ?
C16_23 C17_23 Se1_23 44(5) . . ?
C07_23 C17_23 Se1_23 70(5) . . ?
C17_23 C16_23 C15_23 126.9(4) . . ?
C17_23 C16_23 Se1_23 98(7) . . ?
C15_23 C16_23 Se1_23 135(7) . . ?
C11_23 C15_23 C14_23 117.2(3) . . ?
C11_23 C15_23 C16_23 123.2(3) . . ?
C14_23 C15_23 C16_23 119.5(3) . . ?
C13_23 C14_23 C15_23 120.3(3) . . ?
N2_23 C13_23 C14_23 120.2(3) . . ?
C13_23 N2_23 C12_23 121.3(3) . . ?
C13_23 N2_23 Pd1_36 116(3) . 8 ?
C12_23 N2_23 Pd1_36 116(3) . 8 ?
N2_23 C12_23 C11_23 120.4(3) . . ?
C12_23 C11_23 C15_23 120.3(3) . . ?
C02_24 C01_24 C05_24 120.2(3) . . ?
N1_24 C02_24 C01_24 120.4(3) . . ?
C02_24 N1_24 C03_24 121.4(3) . . ?
C02_24 N1_24 Pd1_35 120(3) . 2_565 ?
C03_24 N1_24 Pd1_35 118(3) . 2_565 ?
N1_24 C03_24 C04_24 120.2(3) . . ?
C03_24 C04_24 C05_24 120.3(4) . . ?
C04_24 C05_24 C01_24 117.2(4) . . ?
C04_24 C05_24 C06_24 119.5(4) . . ?
C01_24 C05_24 C06_24 123.2(3) . . ?
C07_24 C06_24 C05_24 127.0(4) . . ?
C07_24 C06_24 Se1_24 110(5) . . ?
C05_24 C06_24 Se1_24 123(5) . . ?
O1_24 C07_24 C06_24 121.7(3) . . ?
O1_24 C07_24 C17_24 124.6(3) . . ?
C06_24 C07_24 C17_24 113.7(2) . . ?
C07_24 O1_24 C08_24 125.7(5) . . ?
C16_24 Se1_24 C06_24 88(7) . . ?
C17_24 O2_24 C18_24 125.6(5) . . ?
O2_24 C17_24 C16_24 121.7(3) . . ?
O2_24 C17_24 C07_24 124.6(3) . . ?
C16_24 C17_24 C07_24 113.7(2) . . ?
C17_24 C16_24 C15_24 127.0(4) . . ?
C17_24 C16_24 Se1_24 114(5) . . ?
C15_24 C16_24 Se1_24 119(5) . . ?
C14_24 C15_24 C11_24 117.2(3) . . ?
C14_24 C15_24 C16_24 119.5(4) . . ?
C11_24 C15_24 C16_24 123.2(3) . . ?
C13_24 C14_24 C15_24 120.3(4) . . ?
N2_24 C13_24 C14_24 120.2(3) . . ?
C12_24 N2_24 C13_24 121.3(3) . . ?
C12_24 N2_24 Pd1_34 107(3) . . ?
C13_24 N2_24 Pd1_34 131(3) . . ?
N2_24 C12_24 C11_24 120.4(3) . . ?
C12_24 C11_24 C15_24 120.3(3) . . ?
N1_3 Pd1_25 N2_6 93(6) . . ?
N1_3 Pd1_25 N1_9 165(6) . . ?
N2_6 Pd1_25 N1_9 92(5) . . ?
N1_3 Pd1_25 N2_1 82(5) . . ?
N2_6 Pd1_25 N2_1 170(6) . . ?
N1_9 Pd1_25 N2_1 95(5) . . ?
F1_25 B1_25 F3_25 109.5(3) . . ?
F1_25 B1_25 F4_25 109.5(3) . . ?
F3_25 B1_25 F4_25 109.4(3) . . ?
F1_25 B1_25 F2_25 109.5(3) . . ?
F3_25 B1_25 F2_25 109.4(3) . . ?
F4_25 B1_25 F2_25 109.4(3) . . ?
F5_25 B2_25 F8_25 109.5(3) . . ?
F5_25 B2_25 F6_25 109.5(3) . . ?
F8_25 B2_25 F6_25 109.4(3) . . ?
F5_25 B2_25 F7_25 109.5(3) . . ?
F8_25 B2_25 F7_25 109.4(3) . . ?
F6_25 B2_25 F7_25 109.4(3) . . ?
N1_1 Pd1_26 N1_14 166(8) . . ?
N1_1 Pd1_26 N2_11 89(5) . . ?
N1_14 Pd1_26 N2_11 77(5) . . ?
N1_1 Pd1_26 N2_2 84(6) . . ?
N1_14 Pd1_26 N2_2 110(6) . . ?
N2_11 Pd1_26 N2_2 173(8) . . ?
F1_26 B1_26 F3_26 109.5(3) . . ?
F1_26 B1_26 F2_26 109.5(3) . . ?
F3_26 B1_26 F2_26 109.4(3) . . ?
F1_26 B1_26 F4_26 109.5(3) . . ?
F3_26 B1_26 F4_26 109.4(3) . . ?
F2_26 B1_26 F4_26 109.4(3) . . ?
F5_26 B2_26 F6_26 109.5(3) . . ?
F5_26 B2_26 F7_26 109.5(3) . . ?
F6_26 B2_26 F7_26 109.4(3) . . ?
F5_26 B2_26 F8_26 109.5(3) . . ?
F6_26 B2_26 F8_26 109.5(3) . . ?
F7_26 B2_26 F8_26 109.4(3) . . ?
N2_3 Pd1_27 N1_4 106(6) . . ?
N2_3 Pd1_27 N2_16 167(7) . . ?
N1_4 Pd1_27 N2_16 84(6) . . ?
N2_3 Pd1_27 N1_2 88(6) . . ?
N1_4 Pd1_27 N1_2 166(8) . . ?
N2_16 Pd1_27 N1_2 81(6) . . ?
F1_27 B1_27 F2_27 109.5(3) . . ?
F1_27 B1_27 F4_27 109.5(3) . . ?
F2_27 B1_27 F4_27 109.4(3) . . ?
F1_27 B1_27 F3_27 109.5(3) . . ?
F2_27 B1_27 F3_27 109.4(3) . . ?
F4_27 B1_27 F3_27 109.4(3) . . ?
F5_27 B2_27 F8_27 109.5(3) . . ?
F5_27 B2_27 F7_27 109.5(3) . . ?
F8_27 B2_27 F7_27 109.4(3) . . ?
F5_27 B2_27 F6_27 109.5(3) . . ?
F8_27 B2_27 F6_27 109.4(3) . . ?
F7_27 B2_27 F6_27 109.4(3) . . ?
N1_18 Pd1_28 N1_5 151(7) . . ?
N1_18 Pd1_28 N2_20 102(6) . . ?
N1_5 Pd1_28 N2_20 106(6) . . ?
N1_18 Pd1_28 N2_4 74(4) . . ?
N1_5 Pd1_28 N2_4 78(5) . . ?
N2_20 Pd1_28 N2_4 163(6) . . ?
F1_28 B1_28 F3_28 109.5(3) . . ?
F1_28 B1_28 F2_28 109.5(3) . . ?
F3_28 B1_28 F2_28 109.4(3) . . ?
F1_28 B1_28 F4_28 109.5(3) . . ?
F3_28 B1_28 F4_28 109.4(3) . . ?
F2_28 B1_28 F4_28 109.4(3) . . ?
F5_28 B2_28 F6_28 109.5(3) . . ?
F5_28 B2_28 F8_28 109.5(3) . . ?
F6_28 B2_28 F8_28 109.4(3) . . ?
F5_28 B2_28 F7_28 109.5(3) . . ?
F6_28 B2_28 F7_28 109.4(3) . . ?
F8_28 B2_28 F7_28 109.4(3) . . ?
N1_21 Pd1_29 N2_7 99(6) . . ?
N1_21 Pd1_29 N1_6 170(4) . . ?
N2_7 Pd1_29 N1_6 80(4) . . ?
N1_21 Pd1_29 N2_5 89(4) . . ?
N2_7 Pd1_29 N2_5 171(6) . . ?
N1_6 Pd1_29 N2_5 92(5) . . ?
N1_21 Pd1_29 C02_21 28.3(15) . . ?
N2_7 Pd1_29 C02_21 105(5) . . ?
N1_6 Pd1_29 C02_21 162(4) . . ?
N2_5 Pd1_29 C02_21 84(3) . . ?
F1_29 B1_29 F3_29 109.5(3) . . ?
F1_29 B1_29 F4_29 109.5(3) . . ?
F3_29 B1_29 F4_29 109.4(3) . . ?
F1_29 B1_29 F2_29 109.5(3) . . ?
F3_29 B1_29 F2_29 109.4(3) . . ?
F4_29 B1_29 F2_29 109.4(3) . . ?
F5_29 B2_29 F7_29 109.5(3) . . ?
F5_29 B2_29 F6_29 109.5(3) . . ?
F7_29 B2_29 F6_29 109.4(3) . . ?
F5_29 B2_29 F8_29 109.5(3) . . ?
F7_29 B2_29 F8_29 109.4(3) . . ?
F6_29 B2_29 F8_29 109.4(3) . . ?
N2_22 Pd1_30 N1_7 93(6) . . ?
N2_22 Pd1_30 N2_8 166(6) . . ?
N1_7 Pd1_30 N2_8 87(5) . . ?
N2_22 Pd1_30 N2_19 99(5) . 8 ?
N1_7 Pd1_30 N2_19 168(7) . 8 ?
N2_8 Pd1_30 N2_19 81(5) . 8 ?
N2_22 Pd1_30 C13_22 32(2) . . ?
N1_7 Pd1_30 C13_22 102(5) . . ?
N2_8 Pd1_30 C13_22 160(6) . . ?
N2_19 Pd1_30 C13_22 88(4) 8 . ?
F1_30 B1_30 F2_30 109.5(3) . . ?
F1_30 B1_30 F4_30 109.5(3) . . ?
F2_30 B1_30 F4_30 109.4(3) . . ?
F1_30 B1_30 F3_30 109.5(3) . . ?
F2_30 B1_30 F3_30 109.4(3) . . ?
F4_30 B1_30 F3_30 109.4(3) . . ?
F5_30 B2_30 F7_30 109.5(3) . . ?
F5_30 B2_30 F6_30 109.5(3) . . ?
F7_30 B2_30 F6_30 109.4(3) . . ?
F5_30 B2_30 F8_30 109.5(3) . . ?
F7_30 B2_30 F8_30 109.4(3) . . ?
F6_30 B2_30 F8_30 109.4(3) . . ?
N2_9 Pd1_31 N1_10 99(8) . . ?
N2_9 Pd1_31 N1_20 170(5) . 8 ?
N1_10 Pd1_31 N1_20 86(4) . 8 ?
N2_9 Pd1_31 N1_8 96(5) . . ?
N1_10 Pd1_31 N1_8 164(8) . . ?
N1_20 Pd1_31 N1_8 78(6) 8 . ?
F3_31 B1_31 F4_31 109.4(3) . . ?
F3_31 B1_31 F1_31 109.5(3) . . ?
F4_31 B1_31 F1_31 109.5(3) . . ?
F3_31 B1_31 F2_31 109.5(3) . . ?
F4_31 B1_31 F2_31 109.4(3) . . ?
F1_31 B1_31 F2_31 109.5(3) . . ?
F5_31 B2_31 F6_31 109.5(3) . . ?
F5_31 B2_31 F8_31 109.5(3) . . ?
F6_31 B2_31 F8_31 109.4(3) . . ?
F5_31 B2_31 F7_31 109.5(3) . . ?
F6_31 B2_31 F7_31 109.4(3) . . ?
F8_31 B2_31 F7_31 109.4(3) . . ?
N2_12 Pd1_32 N1_11 95(6) . . ?
N2_12 Pd1_32 N2_10 171(8) . . ?
N1_11 Pd1_32 N2_10 93(6) . . ?
N2_12 Pd1_32 N2_21 97(6) . 8 ?
N1_11 Pd1_32 N2_21 160(7) . 8 ?
N2_10 Pd1_32 N2_21 75(5) . 8 ?
N2_12 Pd1_32 C02_11 90(5) . . ?
N1_11 Pd1_32 C02_11 30.7(18) . . ?
N2_10 Pd1_32 C02_11 99(5) . . ?
N2_21 Pd1_32 C02_11 164(6) 8 . ?
F1_32 B1_32 F2_32 109.5(3) . . ?
F1_32 B1_32 F4_32 109.5(3) . . ?
F2_32 B1_32 F4_32 109.4(3) . . ?
F1_32 B1_32 F3_32 109.5(3) . . ?
F2_32 B1_32 F3_32 109.5(3) . . ?
F4_32 B1_32 F3_32 109.4(3) . . ?
F5_32 B2_32 F8_32 109.5(3) . . ?
F5_32 B2_32 F6_32 109.5(3) . . ?
F8_32 B2_32 F6_32 109.4(3) . . ?
F5_32 B2_32 F7_32 109.5(3) . . ?
F8_32 B2_32 F7_32 109.4(3) . . ?
F6_32 B2_32 F7_32 109.4(3) . . ?
N2_13 Pd1_33 N1_23 79(7) . 8 ?
N2_13 Pd1_33 N1_12 99(7) . . ?
N1_23 Pd1_33 N1_12 163(5) 8 . ?
N2_13 Pd1_33 N1_22 165(5) . 8 ?
N1_23 Pd1_33 N1_22 100(5) 8 8 ?
N1_12 Pd1_33 N1_22 78(4) . 8 ?
N2_13 Pd1_33 C12_13 31.7(18) . . ?
N1_23 Pd1_33 C12_13 74(5) 8 . ?
N1_12 Pd1_33 C12_13 112(6) . . ?
N1_22 Pd1_33 C12_13 163(5) 8 . ?
F2_33 B1_33 F1_33 109.5(3) . . ?
F2_33 B1_33 F4_33 109.4(3) . . ?
F1_33 B1_33 F4_33 109.5(3) . . ?
F2_33 B1_33 F3_33 109.5(3) . . ?
F1_33 B1_33 F3_33 109.5(3) . . ?
F4_33 B1_33 F3_33 109.4(3) . . ?
F5_33 B2_33 F8_33 109.5(3) . . ?
F5_33 B2_33 F7_33 109.5(3) . . ?
F8_33 B2_33 F7_33 109.4(3) . . ?
F5_33 B2_33 F6_33 109.5(3) . . ?
F8_33 B2_33 F6_33 109.4(3) . . ?
F7_33 B2_33 F6_33 109.4(3) . . ?
N1_15 Pd1_34 N1_13 171(7) . . ?
N1_15 Pd1_34 N2_24 82(8) . . ?
N1_13 Pd1_34 N2_24 103(7) . . ?
N1_15 Pd1_34 N2_14 94(7) . . ?
N1_13 Pd1_34 N2_14 81(6) . . ?
N2_24 Pd1_34 N2_14 174(6) . . ?
N1_15 Pd1_34 C02_15 30(2) . . ?
N1_13 Pd1_34 C02_15 157(5) . . ?
N2_24 Pd1_34 C02_15 82(6) . . ?
N2_14 Pd1_34 C02_15 97(6) . . ?
F1_34 B1_34 F3_34 109.5(3) . . ?
F1_34 B1_34 F2_34 109.5(3) . . ?
F3_34 B1_34 F2_34 109.4(3) . . ?
F1_34 B1_34 F4_34 109.5(3) . . ?
F3_34 B1_34 F4_34 109.4(3) . . ?
F2_34 B1_34 F4_34 109.5(3) . . ?
F5_34 B2_34 F7_34 109.5(3) . . ?
F5_34 B2_34 F6_34 109.5(3) . . ?
F7_34 B2_34 F6_34 109.5(3) . . ?
F5_34 B2_34 F8_34 109.5(3) . . ?
F7_34 B2_34 F8_34 109.4(3) . . ?
F6_34 B2_34 F8_34 109.4(3) . . ?
N1_24 Pd1_35 N2_17 88(6) 2_565 . ?
N1_24 Pd1_35 N2_15 108(8) 2_565 . ?
N2_17 Pd1_35 N2_15 136(5) . . ?
N1_24 Pd1_35 C12_17 83(6) 2_565 . ?
N2_17 Pd1_35 C12_17 35.9(19) . . ?
N2_15 Pd1_35 C12_17 168(8) . . ?
N1_24 Pd1_35 N1_16 155(5) 2_565 . ?
N2_17 Pd1_35 N1_16 72(5) . . ?
N2_15 Pd1_35 N1_16 78(6) . . ?
C12_17 Pd1_35 N1_16 90(5) . . ?
N1_24 Pd1_35 C02_16 165(7) 2_565 . ?
N2_17 Pd1_35 C02_16 85(6) . . ?
N2_15 Pd1_35 C02_16 86(6) . . ?
C12_17 Pd1_35 C02_16 84(5) . . ?
N1_16 Pd1_35 C02_16 31.6(16) . . ?
F1_35 B1_35 F2_35 109.5(3) . . ?
F1_35 B1_35 F4_35 109.5(3) . . ?
F2_35 B1_35 F4_35 109.5(3) . . ?
F1_35 B1_35 F3_35 109.5(3) . . ?
F2_35 B1_35 F3_35 109.4(3) . . ?
F4_35 B1_35 F3_35 109.4(3) . . ?
F7_35 B2_35 F5_35 109.5(3) . . ?
F7_35 B2_35 F8_35 109.4(3) . . ?
F5_35 B2_35 F8_35 109.5(3) . . ?
F7_35 B2_35 F6_35 109.4(3) . . ?
F5_35 B2_35 F6_35 109.5(3) . . ?
F8_35 B2_35 F6_35 109.4(3) . . ?
N1_19 Pd1_36 N2_23 96(6) . 7_455 ?
N1_19 Pd1_36 N1_17 167(7) . . ?
N2_23 Pd1_36 N1_17 76(6) 7_455 . ?
N1_19 Pd1_36 N2_18 91(6) . . ?
N2_23 Pd1_36 N2_18 171(7) 7_455 . ?
N1_17 Pd1_36 N2_18 96(6) . . ?
F1_36 B1_36 F4_36 109.5(3) . . ?
F1_36 B1_36 F2_36 109.5(3) . . ?
F4_36 B1_36 F2_36 109.5(3) . . ?
F1_36 B1_36 F3_36 109.5(3) . . ?
F4_36 B1_36 F3_36 109.4(3) . . ?
F2_36 B1_36 F3_36 109.4(3) . . ?
F5_36 B2_36 F6_36 109.5(3) . . ?
F5_36 B2_36 F7_36 109.5(3) . . ?
F6_36 B2_36 F7_36 109.4(3) . . ?
F5_36 B2_36 F8_36 109.5(3) . . ?
F6_36 B2_36 F8_36 109.4(3) . . ?
F7_36 B2_36 F8_36 109.4(3) . . ?

_refine_diff_density_max         0.422
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.084

_shelx_res_file                  
;

    m48_final_free.res created by SHELXL-2014/7


TITL M48L96 Ligand in I-4
CELL  0.70000   63.701   63.701   94.587  90.00  90.00  90.00
ZERR        8    0.064    0.064    0.095   0.00   0.00   0.00

REM Space group I-4

LATT -2
SYMM -X, -Y, Z
SYMM Y, -X, -Z
SYMM -Y, X, -Z

SFAC  C    H    N    O    SE   PD   B    F
UNIT  3072 2688 384  384  192  96   192  768

DEFS 0.001 0.1 0.01 0.04
L.S. 1 -1
SHEL 100 2.85
FMAP 2
PLAN 200 2.3
LIST 6
ACTA
BLOC -2

DFIX_LIG  1.397 C01  C02
DFIX_LIG  1.415 C01  C05
DFIX_LIG  1.356 C02  N1
DFIX_LIG  1.356 N1   C03
DFIX_LIG  1.397 C03  C04
DFIX_LIG  1.415 C04  C05
DFIX_LIG  1.515 C05  C06
DFIX_LIG  1.398 C06  C07
DFIX_LIG  1.826 0 C06  SE
DFIX_LIG  1.356 C07  O1
DFIX_LIG  1.404 C07  C17
DFIX_LIG  1.382 O1  C08
DFIX_LIG  1.826 0 SE   C16
DFIX_LIG  1.382 C18  O2
DFIX_LIG  1.356 O2  C17
DFIX_LIG  1.398 C17  C16
DFIX_LIG  1.515 C16  C15
DFIX_LIG  1.415 C15  C14
DFIX_LIG  1.415 C15  C11
DFIX_LIG  1.397 C14  C13
DFIX_LIG  1.356 C13  N2
DFIX_LIG  1.356 N2   C12
DFIX_LIG  1.397 C12  C11

DANG_LIG  2.439 C02  C05
DANG_LIG  2.390 C01  N1
DANG_LIG  2.365 C02  C03
DANG_LIG  2.386 N1   C04
DANG_LIG  2.438 C03  C05
DANG_LIG  2.415 C01  C04
DANG_LIG  2.578 C01  C06
DANG_LIG  2.531 C04  C06
DANG_LIG  2.607 C05  C07
DANG_LIG  2.906 C05  SE
DANG_LIG  2.690 C07  SE
DANG_LIG  2.405 C06  O1
DANG_LIG  2.346 C06  C17
DANG_LIG  2.444 O1  C17
DANG_LIG  2.436 C07  C08
DANG_LIG  2.530 C06  C16
DANG_LIG  2.436 C18  C17
DANG_LIG  2.444 C07  O2
DANG_LIG  2.346 C07  C16
DANG_LIG  2.405 O2  C16
DANG_LIG  2.690 SE   C17
DANG_LIG  2.906 SE   C15
DANG_LIG  2.607 C17  C15
DANG_LIG  2.531 C16  C14
DANG_LIG  2.578 C16  C11
DANG_LIG  2.415 C14  C11
DANG_LIG  2.438 C15  C13
DANG_LIG  2.386 C14  N2
DANG_LIG  2.365 C13  C12
DANG_LIG  2.390 N2   C11
DANG_LIG  2.439 C15  C12

FLAT_LIG  C01 C02 N1 C03 C04 C05 SE C06 C16 C07 C17 O1 O2
FLAT_LIG  C11 C12 N2 C13 C14 C15 SE C06 C16 C07 C17 O1 O2

DFIX_PBF  1.459 B1   F1
DFIX_PBF  1.460 B1   F2
DFIX_PBF  1.460 B1   F3
DFIX_PBF  1.460 B1   F4
DFIX_PBF  1.459 B2   F5
DFIX_PBF  1.460 B2   F6
DFIX_PBF  1.460 B2   F7
DFIX_PBF  1.460 B2   F8

DANG_PBF  2.384 F1   F2
DANG_PBF  2.384 F1   F3
DANG_PBF  2.384 F1   F4
DANG_PBF  2.384 F2   F3
DANG_PBF  2.384 F2   F4
DANG_PBF  2.384 F3   F4
DANG_PBF  2.384 F5   F6
DANG_PBF  2.384 F5   F7
DANG_PBF  2.384 F5   F8
DANG_PBF  2.384 F6   F7
DANG_PBF  2.384 F6   F8
DANG_PBF  2.384 F7   F8

DFIX_* 2.00 PD1  N1
DFIX_* 2.00 PD1  N2

WGHT    0.100000
SWAT    0.023857    0.0000
FVAR       0.01384
RESI    1   LIG
C01   1    0.132064    0.127753    0.061320    11.00000    2.00000
C02   1    0.139267    0.144732    0.053326    11.00000    0.29104
N1    3    0.133470    0.164598    0.056692    11.00000    0.08443
C03   1    0.121018    0.168617    0.067999    11.00000    0.06584
C04   1    0.112860    0.152100    0.076009    11.00000    0.40021
C05   1    0.119117    0.131184    0.073256    11.00000    0.15919
C06   1    0.110426    0.113546    0.082269    11.00000    1.25349
C07   1    0.114361    0.092079    0.080719    11.00000    2.00000
O1    4    0.126965    0.084626    0.070312    11.00000    0.56801
C08   1    0.143125    0.070388    0.072079    11.00000    1.50222
SE1   5    0.096510    0.122011    0.097978    11.00000    0.32309
C18   1    0.096904    0.044582    0.081393    11.00000    2.00000
O2    4    0.105192    0.058274    0.091260    11.00000    0.32583
C17   1    0.104003    0.079515    0.090722    11.00000    0.86882
C16   1    0.091794    0.090910    0.100311    11.00000    2.00000
C15   1    0.078274    0.082115    0.112083    11.00000    0.30298
C14   1    0.065784    0.095899    0.120259    11.00000    0.53742
C13   1    0.053579    0.088154    0.131363    11.00000    0.26039
N2    3    0.052429    0.067200    0.133766    11.00000   -0.00100
C12   1    0.063393    0.053316    0.125791    11.00000    2.00000
C11   1    0.076149    0.060359    0.114750    11.00000    0.32015

RESI    2   LIG
C01   1   -0.036927    0.167266    0.018624    11.00000    0.08030
C02   1   -0.057964    0.168378    0.022739    11.00000    0.33409
N1    3   -0.063107    0.173427    0.036233    11.00000   -0.00100
C03   1   -0.048147    0.177176    0.046115    11.00000   -0.00100
C04   1   -0.026951    0.177309    0.042319    11.00000    0.45774
C05   1   -0.020772    0.171317    0.028530    11.00000   -0.00100
C06   1    0.002367    0.170367    0.024865    11.00000    0.46487
C07   1    0.011114    0.165598    0.011688    11.00000    0.31911
O1    4   -0.001057    0.161352    0.000277    11.00000    0.84276
C08   1    0.004323    0.165109   -0.013661    11.00000    0.32985
SE1   5    0.022770    0.181439    0.035981    11.00000    0.31201
C18   1    0.045294    0.143188   -0.007381    11.00000    2.00000
O2    4    0.045156    0.161877    0.000041    11.00000    0.71589
C17   1    0.033145    0.166140    0.011525    11.00000    0.63619
C16   1    0.042074    0.171108    0.024611    11.00000    0.47181
C15   1    0.065281    0.173050    0.027945    11.00000    0.08058
C14   1    0.071691    0.176994    0.042019    11.00000    2.00000
C13   1    0.092968    0.179263    0.045257    11.00000   -0.00100
N2    3    0.107751    0.175947    0.035187    11.00000    0.19832
C12   1    0.102380    0.171110    0.021701    11.00000   -0.00100
C11   1    0.081273    0.169329    0.017861    11.00000    0.06039

RESI    3   LIG
C01   1   -0.013703    0.060860    0.123219    11.00000   -0.00100
C02   1    0.000449    0.056745    0.134160    11.00000    0.53186
N1    3    0.012076    0.072477    0.139817    11.00000   -0.00100
C03   1    0.010553    0.092447    0.134959    11.00000    0.91565
C04   1   -0.004283    0.097527    0.124635    11.00000   -0.00100
C05   1   -0.016113    0.081529    0.117987    11.00000    0.31473
C06   1   -0.031078    0.087188    0.106135    11.00000    0.74767
C07   1   -0.044570    0.073592    0.098917    11.00000   -0.00100
O1    4   -0.045503    0.052834    0.102040    11.00000    2.00000
C08   1   -0.062457    0.039817    0.099499    11.00000    0.21037
SE1   5   -0.036514    0.111361    0.099144    11.00000    0.30650
C18   1   -0.066941    0.055122    0.072565    11.00000    2.00000
O2    4   -0.070538    0.073543    0.079895    11.00000    0.18088
C17   1   -0.056513    0.083472    0.088364    11.00000    1.95296
C16   1   -0.052309    0.104909    0.086939    11.00000    1.11201
C15   1   -0.061863    0.119855    0.076268    11.00000   -0.00100
C14   1   -0.056460    0.141389    0.076708    11.00000    2.00000
C13   1   -0.064831    0.155353    0.066816    11.00000   -0.00100
N2    3   -0.079674    0.148787    0.057540    11.00000    0.20003
C12   1   -0.085863    0.128432    0.057032    11.00000   -0.00100
C11   1   -0.077334    0.113719    0.066360    11.00000    2.00000

RESI    4   LIG
C01   1   -0.152834    0.155074    0.053168    11.00000    0.23058
C02   1   -0.133834    0.158273    0.046110    11.00000   -0.00100
N1    3   -0.119705    0.172384    0.051080    11.00000    0.43639
C03   1   -0.123519    0.183727    0.062939    11.00000   -0.00100
C04   1   -0.142032    0.180624    0.070572    11.00000    0.15019
C05   1   -0.157728    0.166921    0.065387    11.00000    0.19544
C06   1   -0.177919    0.164194    0.073654    11.00000    0.71498
C07   1   -0.194473    0.150574    0.070482    11.00000    0.96793
O1    4   -0.193697    0.137429    0.059207    11.00000    0.21683
C08   1   -0.179212    0.121514    0.057233    11.00000    2.00000
SE1   5   -0.183373    0.177797    0.089719    11.00000    0.34847
C18   1   -0.238338    0.132964    0.067100    11.00000    0.51608
O2    4   -0.228790    0.139700    0.079413    11.00000    0.84014
C17   1   -0.211123    0.151522    0.080185    11.00000    0.03752
C16   1   -0.207838    0.165764    0.091212    11.00000    1.18693
C15   1   -0.222535    0.170322    0.103426    11.00000   -0.00100
C14   1   -0.217369    0.186349    0.113180    11.00000    2.00000
C13   1   -0.230446    0.190415    0.124715    11.00000    0.38633
N2    3   -0.249186    0.180474    0.125904    11.00000    0.04477
C12   1   -0.255240    0.165660    0.116450    11.00000    0.13556
C11   1   -0.242311    0.160486    0.105037    11.00000    2.00000

RESI    5   LIG
C01   1   -0.253752    0.130195    0.159521    11.00000    0.21874
C02   1   -0.261669    0.145248    0.150192    11.00000    0.27065
N1    3   -0.255442    0.165554    0.151171    11.00000    0.34338
C03   1   -0.241233    0.171777    0.160988    11.00000    0.15342
C04   1   -0.233428    0.157430    0.170842    11.00000    0.43532
C05   1   -0.238713    0.135907    0.169838    11.00000   -0.00100
C06   1   -0.229456    0.120480    0.180313    11.00000    0.78865
C07   1   -0.233907    0.099045    0.181366    11.00000   -0.00100
O1    4   -0.247233    0.089391    0.172269    11.00000    2.00000
C08   1   -0.241941    0.073499    0.162979    11.00000    0.69343
SE1   5   -0.209610    0.125280    0.195887    11.00000    0.46702
C18   1   -0.242385    0.058653    0.201273    11.00000    2.00000
O2    4   -0.224903    0.068209    0.195488    11.00000   -0.00100
C17   1   -0.223101    0.088903    0.192351    11.00000    1.72177
C16   1   -0.210261    0.102278    0.200261    11.00000    0.09876
C15   1   -0.196562    0.096334    0.212727    11.00000    0.16082
C14   1   -0.184563    0.111997    0.219593    11.00000   -0.00100
C13   1   -0.171503    0.106753    0.230917    11.00000    2.00000
N2    3   -0.171511    0.086949    0.236173    11.00000    0.15689
C12   1   -0.183062    0.071496    0.230111    11.00000    0.22528
C11   1   -0.195810    0.075824    0.218450    11.00000    0.37340

RESI    6   LIG
C01   1   -0.105684    0.044193    0.225559    11.00000    2.00000
C02   1   -0.122234    0.052115    0.233653    11.00000    2.00000
N1    3   -0.125255    0.073125    0.234765    11.00000    0.11214
C03   1   -0.112199    0.086977    0.228346    11.00000    1.99168
C04   1   -0.096062    0.079781    0.219600    11.00000    0.11990
C05   1   -0.091729    0.058047    0.218600    11.00000    2.00000
C06   1   -0.073620    0.050621    0.209503    11.00000    0.33459
C07   1   -0.067678    0.029849    0.206907    11.00000    0.98237
O1    4   -0.078300    0.013441    0.212589    11.00000    0.09525
C08   1   -0.087297   -0.002870    0.205089    11.00000    0.36971
SE1   5   -0.055952    0.065412    0.199570    11.00000    0.44585
C18   1   -0.032693   -0.005453    0.202815    11.00000    0.21129
O2    4   -0.041463    0.009445    0.193981    11.00000    0.66152
C17   1   -0.049988    0.027947    0.198146    11.00000    0.34782
C16   1   -0.041668    0.047196    0.193789    11.00000    0.32847
C15   1   -0.022834    0.050619    0.184284    11.00000    0.18493
C14   1   -0.016036    0.071318    0.181373    11.00000    0.21214
C13   1    0.000899    0.074814    0.172293    11.00000    0.21986
N2    3    0.012222    0.058402    0.167275    11.00000    0.09694
C12   1    0.006765    0.038289    0.170204    11.00000    0.51929
C11   1   -0.010575    0.033998    0.178774    11.00000    0.27985

RESI    7   LIG
C01   1   -0.016615    0.035287    0.327502    11.00000    0.24199
C02   1    0.001310    0.039202    0.335596    11.00000    0.16707
N1    3    0.011300    0.057953    0.334686    11.00000   -0.00100
C03   1    0.004561    0.073166    0.325745    11.00000    0.56175
C04   1   -0.013837    0.070333    0.317938    11.00000    0.39843
C05   1   -0.024343    0.050766    0.318117    11.00000    0.32803
C06   1   -0.043776    0.047733    0.309114    11.00000    0.64655
C07   1   -0.056433    0.029833    0.308430    11.00000    1.15405
O1    4   -0.052160    0.012456    0.316197    11.00000    0.35278
C08   1   -0.064295    0.004778    0.327156    11.00000    1.65643
SE1   5   -0.053758    0.069374    0.297595    11.00000    0.37358
C18   1   -0.084333   -0.001795    0.289072    11.00000    2.00000
O2    4   -0.087809    0.016504    0.296577    11.00000    2.00000
C17   1   -0.073391    0.031736    0.299036    11.00000    0.67933
C16   1   -0.074274    0.051125    0.292138    11.00000    0.13257
C15   1   -0.090915    0.058455    0.281813    11.00000    0.16844
C14   1   -0.089056    0.078496    0.275487    11.00000    0.14202
C13   1   -0.104674    0.085864    0.266384    11.00000    0.38133
N2    3   -0.120530    0.073010    0.262311    11.00000   -0.00100
C12   1   -0.122464    0.053333    0.267627    11.00000    0.15087
C11   1   -0.107866    0.045699    0.277379    11.00000   -0.00100

RESI    8   LIG
C01   1    0.180647    0.062492    0.281547    11.00000    0.73138
C02   1    0.194688    0.072134    0.272240    11.00000    0.59298
N1    3    0.190402    0.091384    0.266839    11.00000    0.18935
C03   1    0.172335    0.101592    0.270037    11.00000    0.88431
C04   1    0.158389    0.093088    0.279891    11.00000    0.10994
C05   1    0.161753    0.072697    0.285370    11.00000   -0.00100
C06   1    0.145747    0.063210    0.295346    11.00000    1.10963
C07   1    0.146959    0.043720    0.302092    11.00000    0.43127
O1    4    0.163741    0.030869    0.300374    11.00000    2.00000
C08   1    0.176007    0.022756    0.311131    11.00000    0.87812
SE1   5    0.122542    0.076394    0.301592    11.00000    0.39814
C18   1    0.136862    0.002441    0.315537    11.00000    2.00000
O2    4    0.127335    0.021458    0.318468    11.00000    0.25809
C17   1    0.129758    0.039384    0.310901    11.00000    0.46455
C16   1    0.114646    0.055293    0.311100    11.00000    0.54448
C15   1    0.094446    0.055603    0.319550    11.00000   -0.00100
C14   1    0.080435    0.072691    0.318033    11.00000    2.00000
C13   1    0.062180    0.073693    0.326190    11.00000    0.34017
N2    3    0.056639    0.057295    0.334537    11.00000    0.27332
C12   1    0.069139    0.040175    0.335867    11.00000   -0.00100
C11   1    0.088075    0.038932    0.328459    11.00000    2.00000

RESI    9   LIG
C01   1    0.085654    0.043572    0.174549    11.00000   -0.00100
C02   1    0.067516    0.045899    0.166393    11.00000    0.03812
N1    3    0.056769    0.064275    0.166475    11.00000   -0.00100
C03   1    0.062868    0.080596    0.174711    11.00000    0.69028
C04   1    0.081321    0.079269    0.182639    11.00000   -0.00100
C05   1    0.092632    0.060179    0.183306    11.00000    0.43528
C06   1    0.112328    0.058929    0.192246    11.00000    0.15530
C07   1    0.125574    0.041587    0.193823    11.00000    0.41808
O1    4    0.122109    0.023389    0.186757    11.00000    0.40834
C08   1    0.136193    0.013546    0.177830    11.00000    2.00000
SE1   5    0.120004    0.080724    0.201981    11.00000    0.33199
C18   1    0.154504    0.010992    0.211047    11.00000    0.43145
O2    4    0.157865    0.030969    0.205802    11.00000    2.00000
C17   1    0.142728    0.045263    0.202809    11.00000    0.45653
C16   1    0.143307    0.065592    0.208367    11.00000    0.39203
C15   1    0.160014    0.074767    0.217948    11.00000    0.12970
C14   1    0.157664    0.095488    0.223099    11.00000    0.32587
C13   1    0.173007    0.104317    0.231813    11.00000   -0.00100
N2    3    0.189267    0.092471    0.236497    11.00000    0.51084
C12   1    0.191739    0.072275    0.232279    11.00000   -0.00100
C11   1    0.177219    0.063010    0.223135    11.00000    0.52465

RESI   10   LIG
C01   1    0.257568    0.111175    0.221193    11.00000    1.52356
C02   1    0.243534    0.104099    0.231497    11.00000    0.07053
N1    3    0.226882    0.116073    0.235339    11.00000    0.48301
C03   1    0.223567    0.135261    0.229548    11.00000   -0.00100
C04   1    0.236618    0.142567    0.218748    11.00000    2.00000
C05   1    0.254677    0.131046    0.214792    11.00000   -0.00100
C06   1    0.268970    0.139560    0.203346    11.00000    1.50820
C07   1    0.287013    0.130016    0.197914    11.00000    0.05759
O1    4    0.293291    0.110731    0.202271    11.00000    2.00000
C08   1    0.289625    0.092058    0.195206    11.00000    2.00000
SE1   5    0.263371    0.168968    0.193475    11.00000    0.44075
C18   1    0.335267    0.137191    0.186576    11.00000    2.00000
O2    4    0.315186    0.136174    0.180874    11.00000    0.11466
C17   1    0.297287    0.142018    0.187564    11.00000    1.56759
C16   1    0.287578    0.161262    0.184781    11.00000   -0.00100
C15   1    0.294650    0.177784    0.174291    11.00000    0.26450
C14   1    0.283317    0.196813    0.173180    11.00000   -0.00100
C13   1    0.289143    0.211910    0.163211    11.00000    0.88457
N2    3    0.306924    0.209396    0.155514    11.00000    0.11068
C12   1    0.318716    0.191742    0.156583    11.00000    0.24019
C11   1    0.312997    0.175792    0.165963    11.00000    0.30194

RESI   11   LIG
C01   1    0.287486    0.201428    0.106571    11.00000    0.44974
C02   1    0.298641    0.208359    0.118402    11.00000    0.04210
N1    3    0.289254    0.220812    0.128164    11.00000    0.30232
C03   1    0.269051    0.227146    0.126654    11.00000    0.34685
C04   1    0.256998    0.219826    0.115344    11.00000    0.04239
C05   1    0.266370    0.207641    0.104545    11.00000    0.27348
C06   1    0.253277    0.200714    0.092013    11.00000    0.33367
C07   1    0.259703    0.187895    0.080826    11.00000    0.28433
O1    4    0.279423    0.179924    0.080165    11.00000    2.00000
C08   1    0.284817    0.160462    0.074825    11.00000    2.00000
SE1   5    0.226603    0.207880    0.087905    11.00000    0.29331
C18   1    0.261204    0.175699    0.048549    11.00000    0.56919
O2    4    0.246416    0.172263    0.058993    11.00000    0.50751
C17   1    0.243891    0.184029    0.070818    11.00000    0.49641
C16   1    0.224731    0.193614    0.074041    11.00000    0.28745
C15   1    0.204547    0.192221    0.065618    11.00000   -0.00100
C14   1    0.186682    0.203540    0.070188    11.00000   -0.00100
C13   1    0.167778    0.202015    0.062776    11.00000    0.40760
N2    3    0.166918    0.191316    0.050396    11.00000   -0.00100
C12   1    0.183848    0.180816    0.045336    11.00000    0.09637
C11   1    0.202863    0.181152    0.052697    11.00000    0.01626

RESI   12   LIG
C01   1    0.346384    0.349758    0.056095    11.00000    2.00000
C02   1    0.343287    0.369081    0.049424    11.00000    0.23857
N1    3    0.329469    0.383180    0.054794    11.00000    0.01196
C03   1    0.318109    0.378897    0.066568    11.00000    0.40511
C04   1    0.321184    0.360077    0.073858    11.00000    0.75656
C05   1    0.334673    0.344477    0.068302    11.00000   -0.00100
C06   1    0.337357    0.323950    0.076189    11.00000    0.45528
C07   1    0.350672    0.307350    0.072574    11.00000    0.36161
O1    4    0.363728    0.308482    0.061265    11.00000    0.57939
C08   1    0.383441    0.317596    0.061188    11.00000    2.00000
SE1   5    0.325158    0.316221    0.089011    11.00000    0.38819
C18   1    0.361690    0.259606    0.068926    11.00000    2.00000
O2    4    0.361121    0.272460    0.080692    11.00000    0.22081
C17   1    0.349691    0.290318    0.081972    11.00000    1.78805
C16   1    0.336022    0.293500    0.093337    11.00000    0.01511
C15   1    0.331450    0.278333    0.105285    11.00000    0.00789
C14   1    0.315858    0.283425    0.115373    11.00000   -0.00100
C13   1    0.311826    0.269915    0.126683    11.00000    0.86558
N2    3    0.321303    0.250878    0.127320    11.00000    0.10143
C12   1    0.335678    0.244919    0.117535    11.00000    0.22751
C11   1    0.340797    0.258237    0.106316    11.00000    0.03409

RESI   13   LIG
C01   1    0.191237    0.393332   -0.029276    11.00000    0.06988
C02   1    0.169962    0.391148   -0.032559    11.00000    0.34258
N1    3    0.155404    0.390151   -0.022119    11.00000    0.28820
C03   1    0.160932    0.391571   -0.008307    11.00000    0.27435
C04   1    0.182080    0.392905   -0.004502    11.00000    0.35684
C05   1    0.197734    0.395157   -0.015018    11.00000    0.51930
C06   1    0.220550    0.396891   -0.010638    11.00000    0.09069
C07   1    0.237974    0.398257   -0.019577    11.00000    0.75625
O1    4    0.235972    0.397495   -0.033842    11.00000    1.20266
C08   1    0.229745    0.413825   -0.042420    11.00000    0.36858
SE1   5    0.233303    0.399333    0.005566    11.00000    0.39265
C18   1    0.284214    0.387519   -0.028420    11.00000    2.00000
O2    4    0.276171    0.401650   -0.018743    11.00000    1.02480
C17   1    0.257145    0.400274   -0.012371    11.00000    0.34480
C16   1    0.255052    0.400928    0.002336    11.00000    0.84873
C15   1    0.272566    0.402904    0.013102    11.00000   -0.00100
C14   1    0.267558    0.404033    0.027656    11.00000    0.50310
C13   1    0.283503    0.405363    0.037761    11.00000    2.00000
N2    3    0.303786    0.407521    0.033663    11.00000    0.03425
C12   1    0.309266    0.407328    0.019808    11.00000   -0.00100
C11   1    0.293935    0.405250    0.009332    11.00000    1.45358

RESI   14   LIG
C01   1    0.153947    0.220162    0.007350    11.00000    0.24479
C02   1    0.154353    0.204261    0.017523    11.00000    0.17180
N1    3    0.147693    0.208094    0.030893    11.00000    0.09888
C03   1    0.141228    0.227481    0.034908    11.00000    0.22935
C04   1    0.139652    0.243611    0.024955    11.00000   -0.00100
C05   1    0.146934    0.240543    0.010976    11.00000    0.35067
C06   1    0.145617    0.258429    0.000450    11.00000   -0.00100
C07   1    0.151644    0.257994   -0.013758    11.00000    0.55159
O1    4    0.159885    0.240498   -0.019759    11.00000    0.22406
C08   1    0.153302    0.231485   -0.032291    11.00000    2.00000
SE1   5    0.136239    0.289727    0.001341    11.00000    0.33929
C18   1    0.173871    0.287317   -0.039382    11.00000    2.00000
O2    4    0.153851    0.280742   -0.034516    11.00000    2.00000
C17   1    0.148894    0.277225   -0.020770    11.00000   -0.00100
C16   1    0.140418    0.293006   -0.012231    11.00000    2.00000
C15   1    0.135432    0.315361   -0.016546    11.00000   -0.00100
C14   1    0.126192    0.329157   -0.006611    11.00000    2.00000
C13   1    0.122197    0.350037   -0.010234    11.00000    0.00063
N2    3    0.125027    0.356658   -0.023725    11.00000    0.17566
C12   1    0.133207    0.343800   -0.033738    11.00000   -0.00100
C11   1    0.138364    0.323050   -0.030443    11.00000    1.47428

RESI   15   LIG
C01   1    0.070686    0.388309   -0.049090    11.00000    1.94425
C02   1    0.091292    0.391023   -0.044368    11.00000    0.08009
N1    3    0.095523    0.392138   -0.030326    11.00000    0.47988
C03   1    0.080104    0.390239   -0.020516    11.00000    0.74122
C04   1    0.059161    0.388539   -0.024750    11.00000    0.62024
C05   1    0.054066    0.386346   -0.039242    11.00000    0.26428
C06   1    0.031344    0.383463   -0.043557    11.00000    0.20644
C07   1    0.023470    0.382243   -0.057351    11.00000    0.48343
O1    4    0.036279    0.383180   -0.068791    11.00000    0.81703
C08   1    0.042198    0.366283   -0.077087    11.00000    1.93035
SE1   5    0.008197    0.382089   -0.029909    11.00000    0.31441
C18   1   -0.005921    0.389090   -0.082398    11.00000    1.72002
O2    4   -0.009587    0.377837   -0.070133    11.00000    0.94744
C17   1    0.001620    0.379493   -0.057976    11.00000    1.43415
C16   1   -0.008074    0.378940   -0.044710    11.00000   -0.00100
C15   1   -0.031361    0.376955   -0.041737    11.00000    1.30363
C14   1   -0.038447    0.375873   -0.027552    11.00000   -0.00100
C13   1   -0.059887    0.374495   -0.024581    11.00000    1.18176
N2    3   -0.073938    0.372186   -0.035258    11.00000    0.21329
C12   1   -0.067801    0.372351   -0.049007    11.00000    0.21997
C11   1   -0.046605    0.374549   -0.052508    11.00000    2.00000

RESI   16   LIG
C01   1   -0.107300    0.312191   -0.025044    11.00000    0.71899
C02   1   -0.104658    0.333519   -0.027996    11.00000    0.13494
N1    3   -0.096635    0.346631   -0.018076    11.00000   -0.00100
C03   1   -0.090487    0.339435   -0.005234    11.00000    0.90766
C04   1   -0.093741    0.318440   -0.001575    11.00000    2.00000
C05   1   -0.101200    0.303985   -0.011763    11.00000   -0.00100
C06   1   -0.103944    0.281136   -0.007716    11.00000    0.82163
C07   1   -0.112117    0.265090   -0.016165    11.00000   -0.00100
O1    4   -0.118233    0.268640   -0.029691    11.00000    0.70873
C08   1   -0.107751    0.261954   -0.041665    11.00000    0.30873
SE1   5   -0.102050    0.273091    0.005309    11.00000    0.31959
C18   1   -0.139070    0.224516   -0.021369    11.00000    1.06664
O2    4   -0.119321    0.227417   -0.015640    11.00000    0.24982
C17   1   -0.112203    0.245344   -0.009570    11.00000    1.99072
C16   1   -0.104527    0.245641    0.004274    11.00000   -0.00100
C15   1   -0.102079    0.227034    0.014122    11.00000    0.28785
C14   1   -0.094709    0.230308    0.028061    11.00000   -0.00100
C13   1   -0.091807    0.213292    0.037169    11.00000    1.99663
N2    3   -0.098147    0.193811    0.033270    11.00000   -0.00100
C12   1   -0.106174    0.190071    0.020232    11.00000    0.51908
C11   1   -0.108427    0.206432    0.010510    11.00000   -0.00100

RESI   17   LIG
C01   1   -0.267800    0.359302    0.011620    11.00000    0.26461
C02   1   -0.284353    0.358512    0.021300    11.00000   -0.00100
N1    3   -0.280634    0.360720    0.035342    11.00000    0.01520
C03   1   -0.260979    0.364038    0.040368    11.00000    0.86065
C04   1   -0.243830    0.364001    0.031166    11.00000    2.00000
C05   1   -0.246941    0.362098    0.016409    11.00000   -0.00100
C06   1   -0.228354    0.364336    0.006475    11.00000    2.00000
C07   1   -0.228437    0.361549   -0.008187    11.00000    1.33589
O1    4   -0.246479    0.358022   -0.015425    11.00000    0.49223
C08   1   -0.253055    0.368946   -0.027262    11.00000    0.62657
SE1   5   -0.212718    0.369458    0.006041    11.00000    0.34668
C18   1   -0.191007    0.347147   -0.034434    11.00000    1.29589
O2    4   -0.204637    0.361367   -0.028455    11.00000    0.75205
C17   1   -0.208534    0.363535   -0.014427    11.00000    0.31232
C16   1   -0.192317    0.366533   -0.004669    11.00000    0.86323
C15   1   -0.169119    0.368702   -0.007884    11.00000   -0.00100
C14   1   -0.154930    0.373125    0.003237    11.00000    2.00000
C13   1   -0.133382    0.374240    0.000580    11.00000    2.00000
N2    3   -0.126142    0.373691   -0.012907    11.00000   -0.00100
C12   1   -0.139254    0.370326   -0.023974    11.00000    0.48888
C11   1   -0.160811    0.367980   -0.021751    11.00000    0.44846

RESI   18   LIG
C01   1   -0.309324    0.211564    0.108140    11.00000    0.20405
C02   1   -0.300509    0.197605    0.117866    11.00000    0.50172
N1    3   -0.281548    0.201719    0.123766    11.00000    0.20513
C03   1   -0.270548    0.219220    0.120343    11.00000    0.25998
C04   1   -0.279119    0.234051    0.111122    11.00000    1.03760
C05   1   -0.298389    0.229997    0.104204    11.00000   -0.00100
C06   1   -0.306897    0.245809    0.093698    11.00000    1.11938
C07   1   -0.325993    0.244729    0.086444    11.00000    0.26235
O1    4   -0.339422    0.228432    0.088258    11.00000    0.45067
C08   1   -0.352164    0.225261    0.099891    11.00000    2.00000
SE1   5   -0.296069    0.268783    0.090330    11.00000    0.43902
C18   1   -0.354493    0.250732    0.059562    11.00000    2.00000
O2    4   -0.347311    0.264657    0.069671    11.00000    0.19233
C17   1   -0.329866    0.262126    0.077710    11.00000    1.21088
C16   1   -0.313590    0.276848    0.077628    11.00000    0.79714
C15   1   -0.312592    0.296940    0.069083    11.00000    0.60870
C14   1   -0.294754    0.310066    0.070231    11.00000    2.00000
C13   1   -0.293637    0.328759    0.062551    11.00000    0.29681
N2    3   -0.309611    0.334459    0.053891    11.00000    0.15254
C12   1   -0.326995    0.322370    0.052428    11.00000    0.84190

RESI   19   LIG
C01   1   -0.369782    0.368895    0.059591    11.00000    0.05373
C02   1   -0.353089    0.363444    0.050740    11.00000    0.37462
N1    3   -0.333434    0.370558    0.053460    11.00000    0.16998
C03   1   -0.329314    0.382678    0.064914    11.00000    0.70519
C04   1   -0.345649    0.389283    0.073705    11.00000    0.94674
C05   1   -0.366243    0.381536    0.071660    11.00000    0.33191
C06   1   -0.383581    0.388265    0.081643    11.00000    0.02531
C07   1   -0.404817    0.382859    0.080821    11.00000    0.23358
O1    4   -0.412264    0.370244    0.070419    11.00000    1.98517
C08   1   -0.423733    0.352062    0.072403    11.00000    2.00000
SE1   5   -0.381903    0.404116    0.099454    11.00000    0.39049
C18   1   -0.453418    0.397392    0.084454    11.00000    2.00000
O2    4   -0.438127    0.388713    0.093018    11.00000    0.42786
C17   1   -0.417140    0.391620    0.091620    11.00000    0.18327
C16   1   -0.405769    0.403964    0.101143    11.00000    0.11959
C15   1   -0.414437    0.416286    0.113537    11.00000    0.10330
C14   1   -0.400834    0.429226    0.121530    11.00000    0.04470
C13   1   -0.408393    0.440191    0.133261    11.00000   -0.00100
N2    3   -0.429138    0.439791    0.136457    11.00000    0.18163
C12   1   -0.442921    0.428320    0.128729    11.00000    0.88820
C11   1   -0.436012    0.416716    0.117090    11.00000    0.27597

RESI   20   LIG
C01   1   -0.394471    0.244118    0.219077    11.00000    0.56877
C02   1   -0.401904    0.257009    0.229928    11.00000    0.59600
N1    3   -0.389536    0.272314    0.235399    11.00000   -0.00100
C03   1   -0.369613    0.275278    0.230761    11.00000    0.62446
C04   1   -0.361902    0.263527    0.219425    11.00000   -0.00100
C05   1   -0.373932    0.246904    0.213697    11.00000   -0.00100
C06   1   -0.365033    0.233962    0.201668    11.00000    0.89901
C07   1   -0.374759    0.217157    0.194778    11.00000    0.60145
O1    4   -0.394644    0.211202    0.197958    11.00000    0.32087
C08   1   -0.412668    0.218675    0.191568    11.00000    2.00000
SE1   5   -0.341143    0.235578    0.196447    11.00000    0.37872
C18   1   -0.369141    0.170282    0.181055    11.00000    2.00000
O2    4   -0.368038    0.190902    0.176492    11.00000    2.00000
C17   1   -0.362108    0.207543    0.184492    11.00000    0.06501
C16   1   -0.342196    0.216565    0.183187    11.00000    1.57108
C15   1   -0.324867    0.209904    0.173177    11.00000   -0.00100
C14   1   -0.305288    0.220374    0.173609    11.00000    2.00000
C13   1   -0.289374    0.214941    0.164129    11.00000    0.06599
N2    3   -0.291782    0.198223    0.155404    11.00000    0.57437
C12   1   -0.310013    0.187249    0.154962    11.00000   -0.00100
C11   1   -0.326704    0.192661    0.163826    11.00000    0.79669

RESI   21   LIG
C01   1   -0.193526    0.079373    0.279307    11.00000    2.00000
C02   1   -0.178225    0.074438    0.269258    11.00000    0.12830
N1    3   -0.163417    0.088754    0.265632    11.00000    0.32677
C03   1   -0.163076    0.108168    0.271506    11.00000   -0.00100
C04   1   -0.177669    0.113595    0.281904    11.00000    2.00000
C05   1   -0.193997    0.099548    0.285560    11.00000   -0.00100
C06   1   -0.209907    0.105925    0.296665    11.00000    2.00000
C07   1   -0.226327    0.093701    0.301993    11.00000   -0.00100
O1    4   -0.229653    0.073772    0.297476    11.00000    2.00000
C08   1   -0.226108    0.055760    0.305298    11.00000    2.00000
SE1   5   -0.209349    0.134768    0.304766    11.00000    0.33840
C18   1   -0.274061    0.089804    0.312275    11.00000    0.57180
O2    4   -0.255457    0.095479    0.318763    11.00000    2.00000
C17   1   -0.238544    0.104002    0.312215    11.00000    1.00547
C16   1   -0.231961    0.124510    0.315051    11.00000    0.06295
C15   1   -0.241871    0.139869    0.325299    11.00000    1.16493
C14   1   -0.233662    0.160442    0.326416    11.00000   -0.00100
C13   1   -0.242140    0.174602    0.336140    11.00000    2.00000
N2    3   -0.259608    0.169478    0.343572    11.00000    0.03744
C12   1   -0.268504    0.150207    0.342458    11.00000   -0.00100
C11   1   -0.260091    0.135234    0.333270    11.00000    2.00000

RESI   22   LIG
C01   1   -0.078366    0.111196    0.434123    11.00000    0.78939
C02   1   -0.086928    0.126745    0.442800    11.00000    0.70291
N1    3   -0.081058    0.147080    0.441251    11.00000   -0.00100
C03   1   -0.066582    0.152855    0.431486    11.00000    2.00000
C04   1   -0.058601    0.138070    0.421994    11.00000    0.08481
C05   1   -0.063399    0.116522    0.423665    11.00000    0.15553
C06   1   -0.053880    0.100626    0.413623    11.00000    0.55398
C07   1   -0.057536    0.078988    0.413418    11.00000    0.58922
O1    4   -0.071559    0.069841    0.422274    11.00000    0.52036
C08   1   -0.089105    0.058601    0.418195    11.00000    2.00000
SE1   5   -0.042760    0.106876    0.400627    11.00000    0.43537
C18   1   -0.039335    0.032095    0.410766    11.00000    2.00000
O2    4   -0.046140    0.047109    0.401266    11.00000    1.96273
C17   1   -0.045548    0.068172    0.403315    11.00000    0.27552
C16   1   -0.032150    0.081114    0.395499    11.00000    1.35736
C15   1   -0.016260    0.074271    0.384508    11.00000   -0.00100
C14   1   -0.004376    0.089625    0.377238    11.00000    2.00000
C13   1    0.010762    0.083594    0.367356    11.00000    0.22105
N2    3    0.012576    0.063172    0.363498    11.00000    0.23875
C12   1    0.000916    0.047980    0.369761    11.00000   -0.00100
C11   1   -0.013611    0.053128    0.380270    11.00000    2.00000

RESI   23   LIG
C01   1   -0.032944    0.166384    0.478863    11.00000    0.59566
C02   1   -0.054163    0.167431    0.475188    11.00000   -0.00100
N1    3   -0.060304    0.178122    0.463499    11.00000    0.33939
C03   1   -0.046235    0.188352    0.455235    11.00000    2.00000
C04   1   -0.024785    0.187057    0.458178    11.00000    0.95724
C05   1   -0.017715    0.176980    0.470632    11.00000   -0.00100
C06   1    0.005589    0.176224    0.473810    11.00000    0.72564
C07   1    0.015277    0.166229    0.485240    11.00000    0.16578
O1    4    0.004094    0.154986    0.494804    11.00000    0.73892
C08   1    0.008791    0.134759    0.499286    11.00000    0.16037
SE1   5    0.023511    0.186577    0.467151    11.00000    0.44423
C18   1    0.044361    0.156252    0.509316    11.00000    0.27081
O2    4    0.050001    0.160273    0.495467    11.00000    0.55688
C17   1    0.037219    0.168302    0.485352    11.00000    0.17596
C16   1    0.045124    0.179999    0.474036    11.00000    1.33199
C15   1    0.067992    0.184619    0.470882    11.00000   -0.00100
C14   1    0.073257    0.197091    0.459019    11.00000    0.00249
C13   1    0.094277    0.200799    0.455631    11.00000    0.35736
N2    3    0.109713    0.194577    0.464568    11.00000   -0.00100
C12   1    0.105395    0.183072    0.476277    11.00000    0.29533
C11   1    0.084677    0.177920    0.479667    11.00000    0.60358

RESI   24   LIG
C01   1    0.122758    0.570689   -0.051552    11.00000   -0.00100
C02   1    0.120976    0.591915   -0.048023    11.00000    0.53581
N1    3    0.114967    0.597707   -0.034833    11.00000    0.18377
C03   1    0.110808    0.583233   -0.024696    11.00000    0.43125
C04   1    0.111310    0.561846   -0.027947    11.00000   -0.00100
C05   1    0.118489    0.555023   -0.041338    11.00000    0.33590
C06   1    0.119824    0.531726   -0.044433    11.00000    0.37988
C07   1    0.125558    0.522326   -0.057218    11.00000    0.48467
O1    4    0.130110    0.533905   -0.068852    11.00000    0.71861
C08   1    0.146982    0.530730   -0.077788    11.00000    2.00000
SE1   5    0.112345    0.510859   -0.031189    11.00000    0.46163
C18   1    0.117650    0.482050   -0.078711    11.00000    2.00000
O2    4    0.130895    0.487720   -0.067778    11.00000    0.41230
C17   1    0.125756    0.500297   -0.056740    11.00000    0.83160
C16   1    0.120323    0.492038   -0.043544    11.00000    0.55215
C15   1    0.120237    0.469114   -0.039280    11.00000    0.06510
C14   1    0.114432    0.463514   -0.025342    11.00000    1.21168
C13   1    0.114681    0.442499   -0.021127    11.00000    0.04976
N2    3    0.118295    0.427124   -0.030739    11.00000    0.24448
C12   1    0.123500    0.431704   -0.044295    11.00000    0.11727
C11   1    0.124544    0.452557   -0.048821    11.00000    0.15266

RESI   25   PBF
PD1   6    0.032558    0.064580    0.152444    11.00000    0.32968
B1    7    0.038368    0.001190    0.140995    11.00000   -0.00100
F1    8    0.037503    0.023319    0.144935    11.00000    0.48619
F2    8    0.025627   -0.011085    0.150813    11.00000    0.62877
F3    8    0.060083   -0.006101    0.141561    11.00000    2.00000
F4    8    0.030258   -0.001421    0.126662    11.00000    0.46543
B2    7    0.028697    0.137374    0.163445    11.00000   -0.00100
F5    8    0.030282    0.114782    0.161141    11.00000    2.00000
F6    8    0.045271    0.148062    0.155579    11.00000    2.00000
F7    8    0.030976    0.141907    0.178499    11.00000    1.46678
F8    8    0.008256    0.144794    0.158566    11.00000    2.00000

RESI   26   PBF
PD1   6    0.137507    0.185709    0.042448    11.00000    0.35477
B1    7    0.160785    0.142140    0.012329    11.00000   -0.00100
F1    8    0.151581    0.155743    0.023080    11.00000    0.36949
F2    8    0.157088    0.120216    0.016082    11.00000    0.75860
F3    8    0.183345    0.145994    0.011486    11.00000    2.00000
F4    8    0.151148    0.146578   -0.001355    11.00000    2.00000
B2    7    0.118423    0.231750    0.074276    11.00000    2.00000
F5    8    0.126844    0.215901    0.064687    11.00000    0.52198
F6    8    0.125169    0.252554    0.069655    11.00000    2.00000
F7    8    0.126142    0.227844    0.088573    11.00000    2.00000
F8    8    0.095521    0.230731    0.074209    11.00000    0.63022

RESI   27   PBF
PD1   6   -0.091919    0.169538    0.045158    11.00000    0.31592
B1    7   -0.109583    0.125256    0.013898    11.00000    2.00000
F1    8   -0.102641    0.140772    0.024239    11.00000    0.11706
F2    8   -0.107994    0.104267    0.020009    11.00000   -0.00100
F3    8   -0.096349    0.126516    0.001322    11.00000    1.12839
F4    8   -0.131366    0.129433    0.010001    11.00000   -0.00100
B2    7   -0.069670    0.219979    0.077390    11.00000    2.00000
F5    8   -0.075358    0.205383    0.066136    11.00000    2.00000
F6    8   -0.065849    0.240736    0.071367    11.00000    2.00000
F7    8   -0.050679    0.212576    0.084453    11.00000    1.64578
F8    8   -0.086780    0.221249    0.087626    11.00000    0.66786

RESI   28   PBF
PD1   6   -0.273751    0.185701    0.140976    11.00000    0.34230
B1    7   -0.308973    0.135119    0.126000    11.00000    1.15319
F1    8   -0.297145    0.152980    0.131464    11.00000    0.38089
F2    8   -0.304068    0.116447    0.134322    11.00000    1.00572
F3    8   -0.303279    0.131485    0.111248    11.00000    2.00000
F4    8   -0.331423    0.139528    0.126956    11.00000    0.66330
B2    7   -0.231741    0.235406    0.154370    11.00000    2.00000
F5    8   -0.246190    0.219026    0.149723    11.00000    0.66541
F6    8   -0.228987    0.250752    0.143055    11.00000    1.52046
F7    8   -0.211471    0.226042    0.157859    11.00000    1.49888
F8    8   -0.240287    0.245837    0.166852    11.00000    2.00000

RESI   29   PBF
PD1   6   -0.146571    0.078953    0.251101    11.00000    0.35491
B1    7   -0.170332    0.016913    0.250090    11.00000    0.14653
F1    8   -0.161502    0.038048    0.250213    11.00000    0.69236
F2    8   -0.165505    0.006435    0.263429    11.00000    2.00000
F3    8   -0.161271    0.004985    0.238406    11.00000    2.00000
F4    8   -0.193068    0.018141    0.248313    11.00000    2.00000
B2    7   -0.115270    0.142283    0.249271    11.00000   -0.00100
F5    8   -0.125639    0.121863    0.249581    11.00000    0.89000
F6    8   -0.116691    0.151113    0.235057    11.00000    2.00000
F7    8   -0.093224    0.139801    0.253151    11.00000    2.00000
F8    8   -0.125503    0.156399    0.259294    11.00000    0.79834

RESI   30   PBF
PD1   6    0.032089    0.064128    0.349990    11.00000    0.35690
B1    7    0.037778    0.000809    0.362417    11.00000   -0.00100
F1    8    0.034944    0.020659    0.354960    11.00000    0.69503
F2    8    0.050784    0.004199    0.374922    11.00000    0.57864
F3    8    0.048052   -0.014283    0.353083    11.00000    0.87998
F4    8    0.017342   -0.007379    0.366719    11.00000    2.00000
B2    7    0.038814    0.129890    0.338798    11.00000   -0.00100
F5    8    0.039206    0.108383    0.344103    11.00000    1.02891
F6    8    0.032800    0.129829    0.323902    11.00000    2.00000
F7    8    0.059626    0.139232    0.340296    11.00000    2.00000
F8    8    0.023621    0.142159    0.346883    11.00000    2.00000

RESI   31   PBF
PD1   6    0.206193    0.102988    0.248530    11.00000    0.37351
B1    7    0.242242    0.047501    0.251750    11.00000   -0.00100
F1    8    0.226725    0.064331    0.251054    11.00000    0.37645
F2    8    0.255530    0.050461    0.264176    11.00000    2.00000
F3    8    0.255217    0.047888    0.239027    11.00000    2.00000
F4    8    0.231528    0.027289    0.252746    11.00000    2.00000
B2    7    0.172259    0.159048    0.248129    11.00000   -0.00100
F5    8    0.185627    0.140521    0.249241    11.00000    0.92451
F6    8    0.162225    0.159428    0.234252    11.00000    2.00000
F7    8    0.184987    0.177927    0.249906    11.00000    2.00000
F8    8    0.156168    0.158351    0.259113    11.00000    2.00000

RESI   32   PBF
PD1   6    0.313478    0.230164    0.139452    11.00000    0.40492
B1    7    0.363915    0.189716    0.125576    11.00000    2.00000
F1    8    0.346627    0.202928    0.130402    11.00000    0.49704
F2    8    0.382948    0.195068    0.133387    11.00000    2.00000
F3    8    0.367399    0.193158    0.110493    11.00000    2.00000
F4    8    0.358722    0.167681    0.128010    11.00000    2.00000
B2    7    0.266834    0.275013    0.155627    11.00000   -0.00100
F5    8    0.281056    0.259097    0.150029    11.00000    0.88880
F6    8    0.250295    0.279235    0.145325    11.00000    2.00000
F7    8    0.278510    0.294300    0.158410    11.00000    1.18917
F8    8    0.257445    0.267452    0.168756    11.00000    1.05362

RESI   33   PBF
PD1   6    0.328434    0.411820    0.042751    11.00000    0.30319
B1    7    0.378244    0.394928    0.014085    11.00000    1.73713
F1    8    0.361273    0.401774    0.023370    11.00000    0.30668
F2    8    0.398225    0.396449    0.021582    11.00000    2.00000
F3    8    0.378841    0.408292    0.001545    11.00000    0.41985
F4    8    0.374674    0.373183    0.009826    11.00000    0.48982
B2    7    0.282984    0.425910    0.076857    11.00000   -0.00100
F5    8    0.297436    0.419049    0.065816    11.00000    0.30226
F6    8    0.262271    0.429582    0.070724    11.00000    0.51749
F7    8    0.290740    0.445324    0.083187    11.00000    2.00000
F8    8    0.281460    0.409700    0.087722    11.00000    2.00000

RESI   34   PBF
PD1   6    0.122976    0.392315   -0.028074    11.00000    0.31264
B1    7    0.138760    0.381914   -0.069795    11.00000    0.35361
F1    8    0.131711    0.387414   -0.055593    11.00000    0.61185
F2    8    0.161506    0.384440   -0.070714    11.00000    1.41094
F3    8    0.128621    0.395665   -0.080090    11.00000    0.50799
F4    8    0.133217    0.360123   -0.072812    11.00000    2.00000
B2    7    0.109361    0.404042    0.015099    11.00000   -0.00100
F5    8    0.117160    0.399806    0.000874    11.00000    1.33361
F6    8    0.087283    0.410144    0.014376    11.00000    0.75490
F7    8    0.121538    0.421053    0.021412    11.00000    2.00000
F8    8    0.111450    0.385175    0.023763    11.00000    2.00000

RESI   35   PBF
PD1   6   -0.106193    0.373830   -0.031413    11.00000    0.37613
B1    7   -0.119387    0.362525   -0.072796    11.00000    2.00000
F1    8   -0.112076    0.370474   -0.059192    11.00000    0.48919
F2    8   -0.101460    0.355278   -0.081088    11.00000    2.00000
F3    8   -0.130180    0.379256   -0.080447    11.00000    0.54713
F4    8   -0.133849    0.345072   -0.070487    11.00000    0.39573
B2    7   -0.089689    0.387331    0.013409    11.00000    0.05622
F5    8   -0.096989    0.385979   -0.001188    11.00000    0.59125
F6    8   -0.107372    0.392243    0.022661    11.00000    1.14300
F7    8   -0.073874    0.403832    0.014573    11.00000    2.00000
F8    8   -0.080507    0.367277    0.017618    11.00000    2.00000

RESI   36   PBF
PD1   6   -0.309982    0.363134    0.044023    11.00000    0.34342
B1    7   -0.354303    0.342551    0.013814    11.00000    0.03576
F1    8   -0.338676    0.351664    0.023276    11.00000    0.56459
F2    8   -0.344054    0.335340    0.000887    11.00000    0.24567
F3    8   -0.370041    0.358378    0.010287    11.00000    2.00000
F4    8   -0.364475    0.324808    0.020786    11.00000    2.00000
B2    7   -0.261095    0.382358    0.075594    11.00000   -0.00100
F5    8   -0.276840    0.375744    0.065314    11.00000    1.81826
F6    8   -0.271484    0.391923    0.087752    11.00000    2.00000
F7    8   -0.247006    0.397632    0.069080    11.00000    2.00000
F8    8   -0.249017    0.364145    0.080249    11.00000    2.00000
HKLF 4

REM  M48L96 Ligand in I-4
REM R1(Free) =  0.2465 for    275 Fo > 4sig(Fo)  and  0.3249 for all    412 da
REM R1 =  0.2181 for    4923 Fo > 4sig(Fo)  and  0.2987 for all    8234 data
REM   2543 parameters refined using   1818 restraints

END

WGHT      0.2000      0.0000

REM Highest difference peak  0.422,  deepest hole -0.552,  1-sigma level  0.084
Q55   4   0.0512  0.4406 -0.0819  11.00000  0.75    0.27
Q105  4  -0.3830  0.3032  0.0745  11.00000  0.75    0.23
;
_shelx_res_checksum              18520