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Ticket #4479: 4323526.cif

File 4323526.cif, 36.6 KB (added by kristen.browne@…, 3 years ago)
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1	#------------------------------------------------------------------------------
2	#$Date: 2016-03-23 15:37:02 +0200 (Wed, 23 Mar 2016) $
3	#$Revision: 179338 $
4	#$URL: svn://www.crystallography.net/cod/cif/4/32/35/4323526.cif $
5	#------------------------------------------------------------------------------
6	#
7	# This file is available in the Crystallography Open Database (COD),
8	# http://www.crystallography.net/
9	#
10	# All data on this site have been placed in the public domain by the
11	# contributors.
12	#
13	data_4323526
14	loop_
15	_publ_author_name
16	'Kenneth L. Brown'
17	'Shifa Cheng'
18	'Xiang Zou'
19	'Jeffrey D. Zubkowski'
20	'Edward J. Valente'
21	'Leanne Knapton'
22	'Helder M. Marques'
23	_publ_section_title
24	;
25	Cis Effects in the Cobalt Corrins. 1. Crystal Structures of
26	10-Chloroaquacobalamin Perchlorate, 10-Chlorocyanocobalamin, and
27	10-Chloromethylcobalamin
28	;
29	_journal_name_full 'Inorganic Chemistry'
30	_journal_page_first 3666
31	_journal_page_last 3675
32	_journal_paper_doi 10.1021/ic9615077
33	_journal_volume 36
34	_journal_year 1997
35	_chemical_compound_source 'Brown synthesis'
36	_chemical_formula_sum 'C66 H135 Cl Co N14 O39 P'
37	_chemical_formula_weight 1874.23
38	_chemical_name_common '10-chloro cyanocobalamin solvate'
39	_chemical_name_systematic '10-Chloro cyanocobalamin solvate'
40	_space_group_IT_number 19
41	_symmetry_cell_setting orthorhombic
42	_symmetry_space_group_name_Hall 'P 2ac 2ab'
43	_symmetry_space_group_name_H-M 'P 21 21 21'
44	_atom_sites_solution_hydrogens geom
45	_atom_sites_solution_primary direct
46	_atom_sites_solution_secondary difmap
47	_audit_creation_method SHELXL
48	_cell_angle_alpha 90.00
49	_cell_angle_beta 90.00
50	_cell_angle_gamma 90.00
51	_cell_formula_units_Z 4
52	_cell_length_a 16.235(33)
53	_cell_length_b 21.853(46)
54	_cell_length_c 26.755(81)
55	_cell_measurement_reflns_used 30
56	_cell_measurement_temperature 294(2)
57	_cell_measurement_theta_max 17.5
58	_cell_measurement_theta_min 10.
59	_cell_volume 9492(4)
60	_computing_cell_refinement 'P3 (Siemens Analytical XRay Inc.)'
61	_computing_data_collection 'P3 (Siemens Analytical XRay Inc.)'
62	_computing_data_reduction 'XDISK (Siemens Analytical XRay Inc.)'
63	_computing_molecular_graphics 'XP (Siemens Analytical XRay Inc.)'
64	_computing_publication_material 'SHELXL-93 (Sheldrick, 1993)'
65	_computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)'
66	_computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)'
67	_diffrn_ambient_temperature 294(2)
68	_diffrn_measurement_device
69	'scintillation counter, pulse-height analysis'
70	_diffrn_measurement_method 'omega scans'
71	_diffrn_radiation_monochromator graphite
72	_diffrn_radiation_source 'normal-focus sealed tube'
73	_diffrn_radiation_type MoK\a
74	_diffrn_radiation_wavelength 0.71073
75	_diffrn_reflns_av_R_equivalents 0.0418
76	_diffrn_reflns_av_sigmaI/netI 0.2873
77	_diffrn_reflns_limit_h_max 16
78	_diffrn_reflns_limit_h_min 0
79	_diffrn_reflns_limit_k_max 22
80	_diffrn_reflns_limit_k_min 0
81	_diffrn_reflns_limit_l_max 27
82	_diffrn_reflns_limit_l_min -19
83	_diffrn_reflns_number 9978
84	_diffrn_reflns_theta_max 21.61
85	_diffrn_reflns_theta_min 1.78
86	_diffrn_standards_decay_% none
87	_diffrn_standards_interval_count 97
88	_diffrn_standards_interval_time 5400
89	_diffrn_standards_number 3
90	_exptl_absorpt_coefficient_mu 0.315
91	_exptl_absorpt_correction_T_max NA
92	_exptl_absorpt_correction_T_min NA
93	_exptl_absorpt_correction_type none
94	_exptl_crystal_colour wine-red
95	_exptl_crystal_density_diffrn 1.311
96	_exptl_crystal_density_meas ?
97	_exptl_crystal_density_method NA
98	_exptl_crystal_description prism
99	_exptl_crystal_F_000 4000
100	_exptl_crystal_size_max 1.00
101	_exptl_crystal_size_mid 0.23
102	_exptl_crystal_size_min 0.08
103	_refine_diff_density_max 0.259
104	_refine_diff_density_min -0.254
105	_refine_diff_density_rms 0.062
106	_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
107	_refine_ls_abs_structure_Flack -0.01(3)
108	_refine_ls_extinction_coef none
109	_refine_ls_extinction_method none
110	_refine_ls_goodness_of_fit_all 0.894
111	_refine_ls_goodness_of_fit_obs 1.128
112	_refine_ls_hydrogen_treatment constr
113	_refine_ls_matrix_type full
114	_refine_ls_number_parameters 1117
115	_refine_ls_number_reflns 7699
116	_refine_ls_number_restraints 421
117	_refine_ls_restrained_S_all 0.920
118	_refine_ls_restrained_S_obs 1.105
119	_refine_ls_R_factor_all 0.1966
120	_refine_ls_R_factor_obs 0.0698
121	_refine_ls_shift/esd_max 1.277
122	_refine_ls_shift/esd_mean 0.015
123	_refine_ls_structure_factor_coef Fsqd
124	_refine_ls_weighting_details
125	'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
126	_refine_ls_weighting_scheme calc
127	_refine_ls_wR_factor_all 0.0732
128	_refine_ls_wR_factor_obs 0.0504
129	_reflns_number_observed 3168
130	_reflns_number_total 7700
131	_reflns_observed_criterion >2sigma(I)
132	_cod_data_source_file ic9615077_2.cif
133	_cod_data_source_block CYANO_10-CHLOROCOBALAMIN_SOLVATE
134	_cod_depositor_comments
135	;
136	The following automatic conversions were performed:
137
138	'_exptl_crystal_density_meas' value 'NA' was changed to '?' - the
139	value is perceived as not measured.
140
141	Automatic conversion script
142	Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas
143
144	The following automatic conversions were performed:
145
146	'_refine_ls_weighting_scheme' value 'calc
147	w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
148	changed to 'calc'. New tag '_refine_ls_weighting_details' was
149	created. The value of the new tag was set to
150	'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.
151
152	Automatic conversion script
153	Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas
154	;
155	_cod_original_cell_volume 9492.2(400)
156	_cod_database_code 4323526
157	loop_
158	_symmetry_equiv_pos_as_xyz
159	'x, y, z'
160	'-x+1/2, -y, z+1/2'
161	'-x, y+1/2, -z+1/2'
162	'x+1/2, -y+1/2, -z'
163	loop_
164	_atom_site_aniso_label
165	_atom_site_aniso_U_11
166	_atom_site_aniso_U_22
167	_atom_site_aniso_U_33
168	_atom_site_aniso_U_23
169	_atom_site_aniso_U_13
170	_atom_site_aniso_U_12
171	Co 0.046(2) 0.0278(12) 0.041(2) 0.0074(14) -0.002(2) 0.0018(14)
172	C 0.063(14) 0.038(12) 0.048(13) 0.025(11) 0.012(15) 0.033(11)
173	N 0.198(21) 0.121(14) 0.027(10) 0.025(12) 0.024(15) 0.008(14)
174	Cl 0.092(4) 0.040(3) 0.118(5) 0.032(4) 0.026(4) -0.010(3)
175	P 0.054(4) 0.043(4) 0.037(4) 0.001(3) -0.003(3) 0.007(3)
176	O2P 0.074(9) 0.030(7) 0.047(9) 0.004(7) -0.024(7) 0.019(7)
177	O3P 0.060(9) 0.040(8) 0.036(8) -0.012(6) -0.001(7) 0.023(7)
178	O4P 0.106(11) 0.043(8) 0.048(9) -0.008(6) 0.030(8) -0.008(8)
179	O5P 0.061(9) 0.056(8) 0.056(9) -0.004(7) -0.029(7) -0.008(7)
180	N1B 0.039(11) 0.019(9) 0.046(11) -0.011(8) 0.011(10) -0.006(8)
181	C2B 0.052(13) 0.038(11) 0.046(12) 0.005(11) 0.007(11) 0.033(11)
182	N3B 0.046(9) 0.015(7) 0.055(9) 0.021(7) -0.006(8) 0.004(7)
183	C4B 0.036(12) 0.043(11) 0.070(14) 0.020(11) -0.009(12) 0.026(10)
184	C5B 0.079(16) 0.048(12) 0.064(14) -0.013(12) 0.024(13) 0.014(12)
185	C6B 0.074(15) 0.051(12) 0.049(13) -0.016(11) 0.030(13) 0.023(12)
186	C7B 0.063(14) 0.038(11) 0.044(12) -0.006(9) 0.007(11) 0.023(11)
187	C8B 0.032(12) 0.034(11) 0.065(14) 0.004(11) -0.024(12) 0.000(10)
188	C9B 0.063(15) 0.032(11) 0.014(11) 0.005(9) 0.014(13) -0.031(13)
189	C10B 0.062(16) 0.078(15) 0.099(17) -0.018(13) 0.033(14) 0.051(13)
190	C11B 0.141(22) 0.091(18) 0.104(19) -0.007(15) -0.011(17) 0.043(16)
191	C1R 0.056(11) 0.041(11) 0.030(10) -0.007(9) -0.022(10) 0.010(10)
192	C2R 0.045(13) 0.045(12) 0.022(11) 0.004(10) -0.016(9) -0.001(10)
193	C3R 0.048(14) 0.036(12) 0.037(13) -0.009(10) -0.023(11) -0.007(11)
194	C4R 0.022(10) 0.070(11) 0.044(10) 0.013(10) -0.011(9) -0.004(10)
195	C5R 0.074(20) 0.087(20) 0.144(25) 0.035(17) -0.016(18) 0.012(17)
196	O6R 0.038(8) 0.066(9) 0.059(9) 0.027(8) -0.009(7) 0.003(8)
197	O7R 0.054(9) 0.028(8) 0.063(9) -0.010(7) -0.018(7) 0.011(7)
198	O8R 0.139(16) 0.138(16) 0.187(20) 0.068(13) -0.060(16) -0.080(13)
199	C1P 0.113(20) 0.056(15) 0.043(14) -0.011(12) -0.024(13) -0.006(14)
200	C2P 0.036(13) 0.061(13) 0.049(14) 0.001(12) 0.003(12) 0.025(11)
201	C3P 0.084(16) 0.082(15) 0.061(14) 0.014(12) -0.040(13) 0.014(13)
202	C1 0.048(12) 0.038(11) 0.015(10) 0.006(9) -0.011(10) -0.027(10)
203	C2 0.055(15) 0.026(11) 0.051(14) 0.016(10) 0.001(11) -0.011(11)
204	C3 0.045(9) 0.011(7) 0.049(9) 0.013(7) 0.002(8) 0.013(7)
205	C4 0.010(11) 0.048(13) 0.077(15) 0.011(13) -0.006(11) 0.012(11)
206	C5 0.028(8) 0.023(8) 0.042(9) 0.018(7) 0.006(8) 0.014(7)
207	C6 0.063(15) 0.021(12) 0.019(12) 0.009(9) -0.001(11) 0.014(11)
208	C7 0.063(14) 0.051(12) 0.029(12) -0.006(10) -0.013(11) -0.038(11)
209	C8 0.087(15) 0.042(11) 0.036(11) -0.006(11) 0.026(11) -0.017(12)
210	C9 0.065(16) 0.024(11) 0.031(12) 0.009(9) 0.006(12) -0.013(13)
211	C10 0.033(13) 0.065(15) 0.043(14) 0.005(12) 0.003(12) -0.033(13)
212	C11 0.020(11) 0.040(12) 0.059(13) -0.009(11) 0.001(10) 0.011(10)
213	C12 0.030(16) 0.026(14) 0.045(15) 0.018(12) -0.001(13) -0.002(12)
214	C13 0.100(18) 0.034(11) 0.030(12) 0.015(11) 0.035(11) 0.021(13)
215	C14 0.025(9) 0.022(9) 0.061(11) 0.019(9) -0.002(9) -0.011(9)
216	C15 0.019(9) 0.036(9) 0.027(9) -0.012(9) 0.012(9) -0.002(9)
217	C16 0.064(15) 0.035(13) 0.018(11) 0.000(10) 0.002(12) 0.027(12)
218	C17 0.064(15) 0.028(12) 0.026(12) -0.009(10) 0.005(11) 0.014(11)
219	C18 0.040(13) 0.032(11) 0.032(10) -0.004(9) 0.007(11) -0.013(11)
220	C19 0.031(8) 0.025(8) 0.014(8) 0.001(7) 0.001(7) 0.017(7)
221	C20 0.040(12) 0.016(9) 0.045(13) -0.004(9) 0.020(10) -0.008(9)
222	N21 0.043(10) 0.012(8) 0.034(9) -0.003(7) -0.007(8) 0.003(7)
223	N22 0.052(11) 0.012(8) 0.031(9) 0.013(7) -0.003(9) 0.000(7)
224	N23 0.025(9) 0.019(9) 0.053(10) 0.012(8) -0.007(8) -0.015(7)
225	N24 0.040(8) 0.027(7) 0.028(8) 0.012(7) 0.015(7) -0.013(7)
226	C25 0.077(15) 0.016(10) 0.049(12) 0.005(9) 0.025(11) -0.004(10)
227	C26 0.032(8) 0.038(8) 0.035(8) -0.004(7) -0.017(7) -0.009(7)
228	C27 0.055(17) 0.083(16) 0.020(13) -0.018(12) -0.015(12) -0.017(14)
229	O28 0.068(11) 0.081(10) 0.074(11) -0.045(8) 0.001(9) -0.004(8)
230	N29 0.071(13) 0.144(15) 0.053(12) -0.042(12) -0.024(10) -0.026(12)
231	C30 0.032(12) 0.039(11) 0.048(12) 0.012(10) 0.015(10) -0.019(10)
232	C31 0.125(20) 0.054(14) 0.034(13) -0.021(11) 0.015(13) 0.012(14)
233	C32 0.090(19) 0.060(19) 0.095(22) 0.039(18) -0.023(17) 0.013(16)
234	N34 0.086(13) 0.045(13) 0.133(17) -0.006(11) 0.012(14) 0.045(10)
235	O33 0.174(15) 0.063(10) 0.105(12) 0.031(10) 0.049(11) 0.070(11)
236	C35 0.037(13) 0.071(13) 0.113(19) 0.035(13) 0.013(12) 0.008(11)
237	C36 0.077(14) 0.081(14) 0.104(16) -0.009(13) -0.013(13) 0.076(13)
238	C37 0.113(19) 0.025(12) 0.080(17) -0.003(13) -0.042(15) -0.003(12)
239	C38 0.079(22) 0.074(21) 0.080(18) -0.006(15) -0.012(18) 0.007(17)
240	O39 0.064(12) 0.121(12) 0.158(14) 0.091(11) -0.026(11) -0.022(10)
241	N40 0.067(14) 0.073(13) 0.089(14) 0.032(11) 0.000(12) -0.007(11)
242	C41 0.037(14) 0.047(13) 0.099(18) 0.011(13) -0.009(13) 0.030(11)
243	C42 0.076(18) 0.070(15) 0.125(21) -0.020(15) -0.034(16) 0.023(14)
244	C43 0.096(25) 0.055(16) 0.088(20) -0.021(16) -0.010(19) -0.014(15)
245	O44 0.181(20) 0.182(18) 0.135(16) -0.054(13) -0.082(14) 0.135(15)
246	N45 0.192(24) 0.247(26) 0.199(24) -0.101(20) -0.173(21) 0.114(21)
247	C46 0.055(16) 0.067(15) 0.058(16) 0.032(13) 0.031(13) 0.014(13)
248	C47 0.043(15) 0.057(15) 0.075(19) 0.037(14) 0.029(14) 0.012(13)
249	C48 0.024(10) 0.100(13) 0.094(13) 0.006(11) 0.010(10) -0.014(11)
250	C49 0.248(33) 0.121(22) 0.079(18) 0.002(15) 0.050(22) 0.140(23)
251	C50 0.110(25) 0.083(22) 0.214(39) 0.091(27) -0.130(27) -0.062(20)
252	O51 0.143(14) 0.047(10) 0.169(16) -0.021(10) 0.030(13) 0.040(10)
253	N52 0.114(15) 0.062(10) 0.090(13) -0.001(11) 0.047(12) -0.006(11)
254	C53 0.034(11) 0.050(11) 0.068(13) -0.008(12) 0.005(12) -0.005(10)
255	C54 0.055(14) 0.044(12) 0.089(16) 0.014(12) 0.011(13) 0.009(11)
256	C55 0.024(11) 0.022(10) 0.057(13) 0.001(10) -0.011(10) 0.017(9)
257	C56 0.110(19) 0.038(12) 0.045(13) -0.007(11) -0.020(13) 0.047(13)
258	C57 0.086(16) 0.013(10) 0.022(11) -0.003(9) -0.019(13) 0.028(12)
259	O58 0.050(10) 0.078(11) 0.107(12) 0.004(9) 0.019(9) -0.002(9)
260	N59 0.047(11) 0.052(10) 0.070(11) 0.005(9) -0.031(9) 0.021(9)
261	C60 0.067(14) 0.025(11) 0.048(13) -0.012(10) 0.009(11) -0.004(11)
262	C61 0.062(14) 0.017(11) 0.080(15) 0.024(12) -0.022(12) -0.007(10)
263	O62 0.118(11) 0.050(8) 0.061(8) 0.023(8) -0.036(10) -0.016(9)
264	N63 0.112(14) 0.029(9) 0.080(12) -0.001(9) -0.039(10) -0.010(9)
265	C1A 0.196(39) 0.166(28) 0.238(39) -0.055(30) 0.049(39) -0.052(30)
266	C2A 0.276(43) 0.138(27) 0.420(56) -0.073(40) 0.003(48) 0.009(29)
267	O3A 0.206(27) 0.502(42) 0.375(41) -0.068(32) -0.001(26) -0.147(30)
268	C4A 0.117(25) 0.164(26) 0.272(33) 0.008(24) 0.092(26) -0.060(21)
269	O1WC 0.445(39) 0.425(39) 0.186(22) -0.050(26) 0.004(27) -0.054(37)
270	O2WC 0.817(105) 0.663(92) 0.657(88) -0.010(74) -0.353(84) -0.236(90)
271	O3WC 0.668(73) 0.686(87) 0.419(53) 0.048(57) 0.223(55) -0.282(66)
272	O4WC 0.854(81) 0.739(73) 0.405(46) 0.106(53) -0.042(58) 0.301(69)
273	O5WC 1.080(120) 0.454(59) 0.550(65) -0.212(54) -0.184(77) 0.085(89)
274	O6WC 0.892(134) 0.451(72) 0.608(113) 0.393(82) -0.162(98) -0.258(83)
275	O7WC 0.563(91) 0.250(53) 0.547(95) 0.217(61) -0.129(72) -0.012(55)
276	O8WC 0.500(69) 0.448(70) 0.286(46) -0.050(50) 0.122(49) 0.115(60)
277	O1W 0.076(9) 0.061(7) 0.086(8) 0.009(7) -0.004(9) 0.005(8)
278	O2W 0.098(11) 0.084(10) 0.086(10) -0.023(8) 0.026(9) -0.007(8)
279	O3W 0.115(13) 0.087(10) 0.129(11) -0.031(9) 0.021(10) -0.004(9)
280	O4W 0.094(11) 0.112(12) 0.130(11) 0.021(9) -0.023(9) -0.002(9)
281	O5W 0.211(15) 0.097(10) 0.092(11) 0.041(9) -0.042(11) -0.016(11)
282	O6W 0.144(15) 0.112(13) 0.249(19) -0.056(13) -0.021(14) 0.046(12)
283	O7W 0.165(15) 0.218(16) 0.145(13) 0.048(14) 0.006(12) -0.076(13)
284	O8W 0.465(38) 0.354(36) 0.764(58) 0.011(42) 0.148(50) 0.118(38)
285	O9W 0.860(74) 0.378(39) 0.311(30) -0.019(30) -0.049(43) -0.027(47)
286	O10W 0.789(72) 0.566(61) 0.760(69) -0.152(61) -0.004(63) -0.148(59)
287	O11W 0.481(49) 0.738(68) 0.748(64) 0.040(58) -0.225(51) -0.181(53)
288	O12W 0.643(76) 1.016(92) 0.842(82) 0.062(78) -0.330(68) 0.048(73)
289	O13W 0.715(60) 0.839(67) 0.287(34) -0.252(42) -0.009(38) -0.081(58)
290	O14W 0.856(78) 0.531(55) 0.618(59) 0.036(51) -0.085(59) 0.392(56)
291	O15W 0.969(93) 0.877(86) 0.743(81) -0.303(76) -0.090(78) 0.203(77)
292	O16W 0.987(84) 0.802(78) 0.762(74) 0.143(66) -0.190(72) -0.068(78)
293	loop_
294	_atom_site_label
295	_atom_site_type_symbol
296	_atom_site_fract_x
297	_atom_site_fract_y
298	_atom_site_fract_z
299	_atom_site_U_iso_or_equiv
300	_atom_site_thermal_displace_type
301	_atom_site_occupancy
302	_atom_site_calc_flag
303	_atom_site_refinement_flags
304	_atom_site_disorder_group
305	Co Co 0.24081(13) 0.59477(9) 0.74450(8) 0.0383(7) Uani 1 d . .
306	C C 0.2666(12) 0.6154(7) 0.8143(6) 0.049(6) Uani 1 d . .
307	N N 0.2764(14) 0.6256(8) 0.8539(5) 0.115(8) Uani 1 d D .
308	Cl Cl 0.1022(3) 0.4034(2) 0.7961(2) 0.083(2) Uani 1 d . .
309	P P -0.0100(3) 0.7621(2) 0.4741(2) 0.045(2) Uani 1 d D .
310	O2P O 0.0159(6) 0.7282(5) 0.5264(4) 0.050(3) Uani 1 d U .
311	O3P O -0.0216(6) 0.8298(4) 0.4930(4) 0.045(3) Uani 1 d . .
312	O4P O 0.0654(7) 0.7619(4) 0.4411(4) 0.066(4) Uani 1 d D .
313	O5P O -0.0878(6) 0.7350(5) 0.4546(4) 0.058(4) Uani 1 d D .
314	N1B N 0.1408(9) 0.5619(5) 0.6028(5) 0.035(4) Uani 1 d . .
315	C2B C 0.1438(10) 0.5855(7) 0.6494(7) 0.045(5) Uani 1 d U .
316	H2BA H 0.1032(10) 0.6105(7) 0.6630(7) 0.055 Uiso 1 calc R .
317	N3B N 0.2120(9) 0.5688(5) 0.6733(5) 0.039(4) Uani 1 d U .
318	C4B C 0.3391(11) 0.5045(7) 0.6408(6) 0.050(6) Uani 1 d U .
319	H4BA H 0.3696(11) 0.5076(7) 0.6701(6) 0.060 Uiso 1 calc R .
320	C5B C 0.3717(13) 0.4726(8) 0.5995(8) 0.064(6) Uani 1 d U .
321	C6B C 0.3142(13) 0.4675(8) 0.5571(7) 0.058(6) Uani 1 d U .
322	C7B C 0.2394(12) 0.4953(7) 0.5534(6) 0.048(5) Uani 1 d U .
323	H7BA H 0.2088(12) 0.4928(7) 0.5240(6) 0.058 Uiso 1 calc R .
324	C8B C 0.2096(11) 0.5277(8) 0.5947(8) 0.044(5) Uani 1 d U .
325	C9B C 0.2596(13) 0.5321(7) 0.6379(6) 0.036(5) Uani 1 d . .
326	C10B C 0.4482(10) 0.4409(7) 0.6035(6) 0.080(7) Uani 1 d . .
327	H10A H 0.4610(10) 0.4219(7) 0.5721(6) 0.120 Uiso 1 calc R .
328	H10B H 0.4440(10) 0.4101(7) 0.6289(6) 0.120 Uiso 1 calc R .
329	H10C H 0.4910(10) 0.4693(7) 0.6121(6) 0.120 Uiso 1 calc R .
330	C11B C 0.3482(12) 0.4328(8) 0.5139(7) 0.112(8) Uani 1 d . .
331	H11A H 0.4010(12) 0.4161(8) 0.5228(7) 0.168 Uiso 1 calc R .
332	H11B H 0.3543(12) 0.4597(8) 0.4858(7) 0.168 Uiso 1 calc R .
333	H11C H 0.3114(12) 0.4000(8) 0.5054(7) 0.168 Uiso 1 calc R .
334	C1R C 0.0745(12) 0.5809(7) 0.5680(6) 0.042(5) Uani 1 d U .
335	H1RA H 0.0677(12) 0.5488(7) 0.5428(6) 0.051 Uiso 1 calc R .
336	C2R C 0.1060(10) 0.6415(7) 0.5407(5) 0.037(5) Uani 1 d DU .
337	H2RA H 0.1394(10) 0.6334(7) 0.5109(5) 0.045 Uiso 1 calc R .
338	C3R C 0.0160(10) 0.6647(7) 0.5285(6) 0.041(5) Uani 1 d U .
339	H3RA H -0.0028(10) 0.6475(7) 0.4966(6) 0.049 Uiso 1 calc R .
340	C4R C -0.0365(10) 0.6422(8) 0.5699(6) 0.045(5) Uani 1 d DU .
341	H4RA H -0.0390(10) 0.6740(8) 0.5957(6) 0.054 Uiso 1 calc R .
342	C5R C -0.1221(13) 0.6248(9) 0.5562(8) 0.102(9) Uani 1 d D .
343	H5RA H -0.1508(13) 0.6090(9) 0.5853(8) 0.152 Uiso 1 calc R .
344	H5RB H -0.1518(13) 0.6603(9) 0.5441(8) 0.152 Uiso 1 calc R .
345	O6R O 0.0013(7) 0.5898(5) 0.5906(4) 0.054(3) Uani 1 d . .
346	O7R O 0.1454(7) 0.6777(4) 0.5758(4) 0.048(3) Uani 1 d D .
347	H7RA H 0.1230(59) 0.7113(24) 0.5770(41) 0.072 Uiso 1 calc R .
348	O8R O -0.1184(11) 0.5772(7) 0.5166(6) 0.155(8) Uani 1 d D .
349	H8RA H -0.1410(149) 0.5900(49) 0.4913(33) 0.232 Uiso 1 calc R .
350	C1P C -0.0495(12) 0.8812(8) 0.5696(6) 0.071(7) Uani 1 d . .
351	H1PA H -0.0334(12) 0.9211(8) 0.5570(6) 0.106 Uiso 1 calc R .
352	H1PB H -0.0918(12) 0.8875(8) 0.5947(6) 0.106 Uiso 1 calc R .
353	C2P C -0.0847(10) 0.8446(8) 0.5277(7) 0.049(5) Uani 1 d U .
354	H2PA H -0.1076(10) 0.8066(8) 0.5412(7) 0.073 Uiso 1 calc R .
355	C3P C -0.1509(9) 0.8774(7) 0.4991(5) 0.076(6) Uani 1 d D .
356	H3PA H -0.1709(9) 0.8514(7) 0.4728(5) 0.114 Uiso 1 calc R .
357	H3PB H -0.1288(9) 0.9143(7) 0.4850(5) 0.114 Uiso 1 calc R .
358	H3PC H -0.1954(9) 0.8874(7) 0.5213(5) 0.114 Uiso 1 calc R .
359	C1 C 0.3594(11) 0.6822(7) 0.7031(6) 0.034(5) Uani 1 d U .
360	C2 C 0.4509(11) 0.6939(7) 0.7129(6) 0.044(5) Uani 1 d . .
361	C3 C 0.4911(10) 0.6335(6) 0.7150(6) 0.035(4) Uani 1 d U .
362	H3A H 0.5362(10) 0.6349(6) 0.7394(6) 0.042 Uiso 1 calc R .
363	C4 C 0.4244(10) 0.5941(8) 0.7347(6) 0.045(5) Uani 1 d . .
364	C5 C 0.4318(10) 0.5376(8) 0.7587(6) 0.031(5) Uani 1 d U .
365	C6 C 0.3699(12) 0.5010(7) 0.7675(5) 0.034(5) Uani 1 d . .
366	C7 C 0.3690(11) 0.4356(8) 0.7923(6) 0.048(5) Uani 1 d U .
367	C8 C 0.2834(11) 0.4101(8) 0.7731(6) 0.055(6) Uani 1 d U .
368	H8A H 0.2591(11) 0.3819(8) 0.7975(6) 0.066 Uiso 1 calc R .
369	C9 C 0.2314(12) 0.4691(7) 0.7682(5) 0.040(5) Uani 1 d . .
370	C10 C 0.1462(12) 0.4730(9) 0.7756(6) 0.047(6) Uani 1 d . .
371	C11 C 0.0957(10) 0.5243(8) 0.7735(6) 0.040(5) Uani 1 d DU .
372	C12 C 0.0102(13) 0.5301(9) 0.7946(10) 0.034(8) Uani 0.79(2) d PDU .
373	C12A C 0.0007(28) 0.5191(19) 0.7765(32) 0.185(108) Uiso 0.21(2) d PD .
374	C13 C -0.0179(12) 0.5886(7) 0.7704(5) 0.055(6) Uani 1 d D .
375	H13A H -0.0540(12) 0.6109(7) 0.7935(5) 0.066 Uiso 1 d R .
376	C14 C 0.0644(10) 0.6211(7) 0.7612(6) 0.036(5) Uani 1 d U .
377	C15 C 0.0665(9) 0.6803(7) 0.7529(6) 0.027(4) Uani 1 d U .
378	C16 C 0.1433(11) 0.7093(7) 0.7404(6) 0.039(5) Uani 1 d . .
379	C17 C 0.1643(11) 0.7761(7) 0.7336(6) 0.039(5) Uani 1 d . .
380	C18 C 0.2571(10) 0.7763(6) 0.7120(5) 0.035(4) Uani 1 d . .
381	H18A H 0.2524(10) 0.7718(6) 0.6757(5) 0.042 Uiso 1 calc R .
382	C19 C 0.2907(9) 0.7154(6) 0.7318(5) 0.023(4) Uani 1 d U .
383	H19A H 0.3097(9) 0.7219(6) 0.7661(5) 0.028 Uiso 1 calc R .
384	C20 C 0.3388(8) 0.6811(5) 0.6479(5) 0.034(4) Uani 1 d . .
385	H20A H 0.2810(8) 0.6736(5) 0.6437(5) 0.040 Uiso 1 calc R .
386	H20B H 0.3697(8) 0.6492(5) 0.6318(5) 0.040 Uiso 1 calc R .
387	H20C H 0.3528(8) 0.7198(5) 0.6332(5) 0.040 Uiso 1 calc R .
388	N21 N 0.3520(8) 0.6193(5) 0.7267(4) 0.030(4) Uani 1 d . .
389	N22 N 0.2843(9) 0.5151(5) 0.7582(4) 0.032(4) Uani 1 d . .
390	N23 N 0.1264(7) 0.5794(6) 0.7600(5) 0.032(4) Uani 1 d . .
391	N24 N 0.2123(8) 0.6782(5) 0.7339(4) 0.032(4) Uani 1 d U .
392	C25 C 0.4920(9) 0.7381(5) 0.6777(5) 0.047(5) Uani 1 d . .
393	H25A H 0.4629(9) 0.7763(5) 0.6781(5) 0.057 Uiso 1 calc R .
394	H25B H 0.4915(9) 0.7216(5) 0.6445(5) 0.057 Uiso 1 calc R .
395	H25C H 0.5479(9) 0.7446(5) 0.6881(5) 0.057 Uiso 1 calc R .
396	C26 C 0.4616(8) 0.7226(6) 0.7685(5) 0.035(5) Uani 1 d U .
397	H26A H 0.4288(8) 0.7596(6) 0.7701(5) 0.053 Uiso 1 calc R .
398	H26B H 0.4381(8) 0.6938(6) 0.7921(5) 0.053 Uiso 1 calc R .
399	C27 C 0.5476(12) 0.7382(9) 0.7862(6) 0.053(6) Uani 1 d U .
400	O28 O 0.6100(8) 0.7166(5) 0.7677(5) 0.074(5) Uani 1 d . .
401	N29 N 0.5519(8) 0.7735(6) 0.8243(5) 0.089(6) Uani 1 d D .
402	H29A H 0.5991(8) 0.7823(6) 0.8371(5) 0.134 Uiso 1 calc R .
403	H29B H 0.5077(8) 0.7885(6) 0.8371(5) 0.134 Uiso 1 calc R .
404	C30 C 0.5214(9) 0.6031(6) 0.6676(5) 0.040(5) Uani 1 d . .
405	H30A H 0.4861(9) 0.6154(6) 0.6401(5) 0.060 Uiso 1 calc R .
406	H30B H 0.5166(9) 0.5591(6) 0.6713(5) 0.060 Uiso 1 calc R .
407	C31 C 0.6108(12) 0.6190(7) 0.6546(6) 0.071(7) Uani 1 d . .
408	H31A H 0.6136(12) 0.6620(7) 0.6457(6) 0.106 Uiso 1 calc R .
409	H31B H 0.6445(12) 0.6132(7) 0.6841(6) 0.106 Uiso 1 calc R .
410	C32 C 0.6467(14) 0.5823(10) 0.6129(9) 0.081(8) Uani 1 d D .
411	N34 N 0.6364(8) 0.6104(6) 0.5678(6) 0.088(6) Uani 1 d . .
412	H34A H 0.6491(8) 0.5915(6) 0.5407(6) 0.132 Uiso 1 calc R .
413	H34B H 0.6171(8) 0.6470(6) 0.5664(6) 0.132 Uiso 1 calc R .
414	O33 O 0.6730(9) 0.5325(6) 0.6131(5) 0.114(6) Uani 1 d D .
415	C35 C 0.5185(9) 0.5215(7) 0.7749(6) 0.074(7) Uani 1 d . .
416	H35A H 0.5554(9) 0.5537(7) 0.7653(6) 0.111 Uiso 1 calc R .
417	H35B H 0.5350(9) 0.4839(7) 0.7592(6) 0.111 Uiso 1 calc R .
418	H35C H 0.5199(9) 0.5166(7) 0.8106(6) 0.111 Uiso 1 calc R .
419	C36 C 0.4396(9) 0.3913(7) 0.7767(6) 0.087(7) Uani 1 d U .
420	H36A H 0.4380(9) 0.3849(7) 0.7412(6) 0.131 Uiso 1 calc R .
421	H36B H 0.4327(9) 0.3528(7) 0.7935(6) 0.131 Uiso 1 calc R .
422	H36C H 0.4918(9) 0.4087(7) 0.7858(6) 0.131 Uiso 1 calc R .
423	C37 C 0.3660(11) 0.4486(7) 0.8476(7) 0.073(7) Uani 1 d . .
424	H37A H 0.3217(11) 0.4771(7) 0.8547(7) 0.109 Uiso 1 calc R .
425	H37B H 0.4174(11) 0.4673(7) 0.8581(7) 0.109 Uiso 1 calc R .
426	C38 C 0.3518(15) 0.3877(10) 0.8774(8) 0.078(7) Uani 1 d D .
427	O39 O 0.2816(8) 0.3673(7) 0.8855(6) 0.114(6) Uani 1 d D .
428	N40 N 0.4213(9) 0.3633(6) 0.8949(5) 0.077(6) Uani 1 d D .
429	H40A H 0.4196(9) 0.3311(6) 0.9133(5) 0.115 Uiso 1 calc R .
430	H40B H 0.4680(9) 0.3798(6) 0.8877(5) 0.115 Uiso 1 calc R .
431	C41 C 0.2907(10) 0.3801(7) 0.7219(7) 0.061(6) Uani 1 d . .
432	H41A H 0.3233(10) 0.3431(7) 0.7257(7) 0.092 Uiso 1 calc R .
433	H41B H 0.3216(10) 0.4075(7) 0.7004(7) 0.092 Uiso 1 calc R .
434	C42 C 0.2107(11) 0.3628(9) 0.6947(8) 0.090(7) Uani 1 d . .
435	H42A H 0.1764(11) 0.3990(9) 0.6915(8) 0.136 Uiso 1 calc R .
436	H42B H 0.1808(11) 0.3331(9) 0.7145(8) 0.136 Uiso 1 calc R .
437	C43 C 0.2270(16) 0.3353(10) 0.6409(10) 0.079(8) Uani 1 d D .
438	O44 O 0.2916(11) 0.3079(8) 0.6333(7) 0.166(10) Uani 1 d D .
439	N45 N 0.1607(12) 0.3446(10) 0.6123(7) 0.212(14) Uani 1 d D .
440	H45A H 0.1590(12) 0.3299(10) 0.5825(7) 0.319 Uiso 1 calc R .
441	H45B H 0.1197(12) 0.3654(10) 0.6237(7) 0.319 Uiso 1 calc R .
442	C46 C 0.0197(13) 0.5403(9) 0.8512(7) 0.060(9) Uani 0.79(2) d PDU .
443	H46A H 0.0575(13) 0.5733(9) 0.8571(7) 0.090 Uiso 0.79(2) d PR .
444	H46B H -0.0330(13) 0.5503(9) 0.8653(7) 0.090 Uiso 0.79(2) d PR .
445	H46C H 0.0404(13) 0.5036(9) 0.8665(7) 0.090 Uiso 0.79(2) d PR .
446	C47 C -0.0543(12) 0.4783(9) 0.7894(9) 0.058(9) Uani 0.79(2) d PDU .
447	H47A H -0.0603(12) 0.4718(9) 0.7541(9) 0.088 Uiso 0.79(2) d PR .
448	H47B H -0.0335(12) 0.4417(9) 0.8048(9) 0.088 Uiso 0.79(2) d PR .
449	H47C H -0.1069(12) 0.4884(9) 0.8036(9) 0.088 Uiso 0.79(2) d PR .
450	C46A C -0.0427(53) 0.5002(38) 0.8262(26) 0.057 Uiso 0.21(2) d PD .
451	H46D H -0.0317(53) 0.4572(38) 0.8297(26) 0.085 Uiso 0.21(2) d PR .
452	H46E H -0.0260(53) 0.5211(38) 0.8561(26) 0.085 Uiso 0.21(2) d PR .
453	H46F H -0.1006(53) 0.5063(38) 0.8209(26) 0.085 Uiso 0.21(2) d PR .
454	C47A C -0.0196(48) 0.4562(27) 0.7521(29) 0.060 Uiso 0.21(2) d PD .
455	H47D H -0.0088(48) 0.4131(27) 0.7549(29) 0.090 Uiso 0.21(2) d PR .
456	H47E H -0.0777(48) 0.4626(27) 0.7479(29) 0.090 Uiso 0.21(2) d PR .
457	H47F H 0.0092(48) 0.4723(27) 0.7237(29) 0.090 Uiso 0.21(2) d PR .
458	C48 C -0.0532(10) 0.5867(9) 0.7184(7) 0.073(7) Uani 1 d U .
459	H48A H -0.0478(10) 0.6270(9) 0.7035(7) 0.109 Uiso 1 calc R .
460	H48B H -0.0208(10) 0.5586(9) 0.6984(7) 0.109 Uiso 1 calc R .
461	C49 C -0.1409(18) 0.5679(11) 0.7158(8) 0.149(15) Uani 1 d DU .
462	H49A H -0.1583(18) 0.5726(11) 0.6813(8) 0.224 Uiso 1 calc R .
463	H49B H -0.1430(18) 0.5245(11) 0.7233(8) 0.224 Uiso 1 calc R .
464	C50 C -0.2016(16) 0.5971(13) 0.7463(13) 0.136(15) Uani 1 d D .
465	O51 O -0.2345(10) 0.5734(6) 0.7895(6) 0.120(6) Uani 1 d . .
466	N52 N -0.2202(8) 0.6581(6) 0.7485(6) 0.089(6) Uani 1 d D .
467	H52A H -0.2470(8) 0.6724(6) 0.7736(6) 0.133 Uiso 1 calc R .
468	H52B H -0.2050(8) 0.6821(6) 0.7248(6) 0.133 Uiso 1 calc R .
469	C53 C -0.0096(9) 0.7199(6) 0.7568(6) 0.051(5) Uani 1 d . .
470	H53A H 0.0044(9) 0.7616(6) 0.7492(6) 0.076 Uiso 1 calc R .
471	H53B H -0.0314(9) 0.7175(6) 0.7901(6) 0.076 Uiso 1 calc R .
472	H53C H -0.0503(9) 0.7057(6) 0.7334(6) 0.076 Uiso 1 calc R .
473	C54 C 0.1661(9) 0.8036(6) 0.7876(6) 0.063(6) Uani 1 d . .
474	H54A H 0.1792(9) 0.8464(6) 0.7858(6) 0.094 Uiso 1 calc R .
475	H54B H 0.2072(9) 0.7829(6) 0.8071(6) 0.094 Uiso 1 calc R .
476	H54C H 0.1132(9) 0.7985(6) 0.8030(6) 0.094 Uiso 1 calc R .
477	C55 C 0.1021(8) 0.8126(6) 0.7023(5) 0.035(5) Uani 1 d U .
478	H55A H 0.1224(8) 0.8541(6) 0.6984(5) 0.052 Uiso 1 calc R .
479	H55B H 0.0504(8) 0.8147(6) 0.7204(5) 0.052 Uiso 1 calc R .
480	C56 C 0.0852(11) 0.7854(7) 0.6495(6) 0.065(6) Uani 1 d . .
481	H56A H 0.1300(11) 0.7961(7) 0.6272(6) 0.097 Uiso 1 calc R .
482	H56B H 0.0825(11) 0.7412(7) 0.6516(6) 0.097 Uiso 1 calc R .
483	C57 C 0.0047(14) 0.8101(7) 0.6288(7) 0.040(6) Uani 1 d U .
484	O58 O -0.0589(8) 0.7922(6) 0.6437(5) 0.078(5) Uani 1 d D .
485	N59 N 0.0227(8) 0.8518(6) 0.5933(5) 0.057(5) Uani 1 d DU .
486	H59A H 0.0725(8) 0.8607(6) 0.5850(5) 0.085 Uiso 1 calc R .
487	C60 C 0.3116(9) 0.8333(6) 0.7211(5) 0.047(5) Uani 1 d D .
488	H60A H 0.3137(9) 0.8414(6) 0.7567(5) 0.070 Uiso 1 calc R .
489	H60B H 0.3672(9) 0.8243(6) 0.7101(5) 0.070 Uiso 1 calc R .
490	C61 C 0.2810(11) 0.8909(8) 0.6942(8) 0.053(6) Uani 1 d DU .
491	O62 O 0.2656(8) 0.8906(5) 0.6500(4) 0.076(4) Uani 1 d D .
492	N63 N 0.2820(8) 0.9414(5) 0.7235(4) 0.074(5) Uani 1 d D .
493	H63A H 0.2711(8) 0.9767(5) 0.7108(4) 0.111 Uiso 1 calc R .
494	H63B H 0.2935(8) 0.9382(5) 0.7547(4) 0.111 Uiso 1 calc R .
495	C1A C 0.0473(25) 0.9297(14) 0.8830(17) 0.200(17) Uani 1 d DU .
496	C2A C 0.0153(29) 0.9290(15) 0.9340(16) 0.278(21) Uani 1 d DU .
497	O3A O -0.0138(18) 0.9119(15) 0.8618(13) 0.361(20) Uani 1 d DU .
498	C4A C 0.1254(17) 0.9492(12) 0.8802(12) 0.185(14) Uani 1 d DU .
499	O1WC O 0.3733(21) 0.5791(15) 0.9418(9) 0.352(15) Uani 1 d DU .
500	O2WC O 0.4985(50) 0.5071(28) 0.9416(24) 0.712(48) Uani 1 d U .
501	O3WC O 0.5188(47) 0.5599(36) 0.9082(20) 0.591(43) Uani 1 d DU .
502	O4WC O 0.3312(38) 1.0426(27) 0.5997(16) 0.666(35) Uani 1 d DU .
503	O5WC O 0.4563(51) 0.1382(21) 0.6065(19) 0.695(44) Uani 1 d DU .
504	O6WC O -0.0373(48) 0.2535(29) 0.5329(29) 0.650(62) Uani 0.70 d PDU .
505	O7WC O 0.0909(38) 0.6956(21) 0.9255(25) 0.453(45) Uani 0.70 d PDU .
506	O8WC O 0.0334(38) 0.7362(33) 0.9006(17) 0.411(33) Uani 0.70 d PDU .
507	O1W O -0.2559(7) 0.7368(4) 0.4708(3) 0.074(4) Uani 1 d DU .
508	O2W O 0.3995(7) 0.8759(5) 0.5882(4) 0.090(4) Uani 1 d DU .
509	O3W O -0.2739(8) 0.7570(5) 0.5720(5) 0.110(5) Uani 1 d DU .
510	O4W O 0.1834(7) 0.8822(5) 0.5505(4) 0.112(5) Uani 1 d DU .
511	O5W O 0.6592(9) 0.4390(5) 0.6747(4) 0.134(6) Uani 1 d DU .
512	O6W O 0.3861(9) 0.8256(7) 0.8692(7) 0.169(7) Uani 1 d DU .
513	O7W O -0.1794(8) 0.7149(7) 0.6549(5) 0.176(7) Uani 1 d DU .
514	O8W O 0.7507(24) 0.4839(14) 0.5124(14) 0.528(21) Uani 1 d DU .
515	O9W O 0.3127(28) 0.7391(15) 0.9056(10) 0.516(24) Uani 1 d DU .
516	O10W O 0.6498(35) 0.3795(23) 0.5523(20) 0.705(34) Uani 1 d DU .
517	O11W O 0.6050(25) 0.4775(23) 0.4782(16) 0.656(30) Uani 1 d DU .
518	O12W O -0.0395(36) 0.7239(37) 1.0618(24) 0.834(45) Uani 1 d DU .
519	O13W O 0.1619(25) 0.3177(22) 0.5047(11) 0.613(28) Uani 1 d DU .
520	O14W O 0.1768(31) 0.7521(19) 1.0455(17) 0.668(35) Uani 1 d DU .
521	O15W O -0.0533(44) 0.6578(33) 0.9580(26) 0.863(47) Uani 1 d DU .
522	O16W O 0.2275(47) 0.1467(32) 0.5970(20) 0.851(42) Uani 1 d U .
523	O17W O 0.4208(99) 0.1544(51) 0.5206(32) 2.000(182) Uiso 1 d D .
524	loop_
525	_atom_type_symbol
526	_atom_type_description
527	_atom_type_scat_dispersion_real
528	_atom_type_scat_dispersion_imag
529	_atom_type_scat_source
530	C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
531	H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
532	N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
533	O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
534	P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
535	Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
536	Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
537	loop_
538	_geom_angle_atom_site_label_1
539	_geom_angle_atom_site_label_2
540	_geom_angle_atom_site_label_3
541	_geom_angle
542	_geom_angle_site_symmetry_1
543	_geom_angle_site_symmetry_3
544	_geom_angle_publ_flag
545	N24 Co N22 171.9(6) . . ?
546	N24 Co N23 88.0(5) . . ?
547	N22 Co N23 99.0(6) . . ?
548	N24 Co N21 85.7(5) . . ?
549	N22 Co N21 87.4(5) . . ?
550	N23 Co N21 173.6(5) . . ?
551	N24 Co C 88.4(6) . . ?
552	N22 Co C 87.1(6) . . ?
553	N23 Co C 92.3(7) . . ?
554	N21 Co C 88.4(7) . . ?
555	N24 Co N3B 94.1(5) . . ?
556	N22 Co N3B 90.6(5) . . ?
557	N23 Co N3B 86.1(5) . . ?
558	N21 Co N3B 93.5(5) . . ?
559	C Co N3B 176.9(6) . . ?
560	N C Co 175.8(23) . . ?
561	O5P P O4P 118.6(7) . . ?
562	O5P P O3P 112.6(6) . . ?
563	O4P P O3P 106.8(6) . . ?
564	O5P P O2P 109.7(6) . . ?
565	O4P P O2P 106.9(6) . . ?
566	O3P P O2P 100.6(6) . . ?
567	C3R O2P P 119.2(10) . . ?
568	C2P O3P P 120.7(10) . . ?
569	C2B N1B C8B 109.2(16) . . ?
570	C2B N1B C1R 120.0(15) . . ?
571	C8B N1B C1R 130.4(16) . . ?
572	N3B C2B N1B 111.6(15) . . ?
573	C2B N3B C9B 106.3(14) . . ?
574	C2B N3B Co 124.3(13) . . ?
575	C9B N3B Co 129.4(12) . . ?
576	C5B C4B C9B 120.4(18) . . ?
577	C4B C5B C10B 120.6(21) . . ?
578	C4B C5B C6B 113.8(18) . . ?
579	C10B C5B C6B 124.9(19) . . ?
580	C7B C6B C5B 126.0(18) . . ?
581	C7B C6B C11B 120.1(21) . . ?
582	C5B C6B C11B 113.7(18) . . ?
583	C6B C7B C8B 118.4(18) . . ?
584	N1B C8B C7B 133.5(19) . . ?
585	N1B C8B C9B 107.5(19) . . ?
586	C7B C8B C9B 118.8(18) . . ?
587	C8B C9B C4B 122.3(17) . . ?
588	C8B C9B N3B 105.2(18) . . ?
589	C4B C9B N3B 132.5(17) . . ?
590	O6R C1R N1B 113.5(14) . . ?
591	O6R C1R C2R 111.6(14) . . ?
592	N1B C1R C2R 106.6(13) . . ?
593	O7R C2R C3R 112.6(13) . . ?
594	O7R C2R C1R 108.3(12) . . ?
595	C3R C2R C1R 93.7(12) . . ?
596	O2P C3R C4R 111.1(15) . . ?
597	O2P C3R C2R 109.3(13) . . ?
598	C4R C3R C2R 105.7(13) . . ?
599	O6R C4R C3R 108.2(14) . . ?
600	O6R C4R C5R 107.2(15) . . ?
601	C3R C4R C5R 115.9(16) . . ?
602	O8R C5R C4R 108.5(19) . . ?
603	C1R O6R C4R 108.9(13) . . ?
604	N59 C1P C2P 113.2(15) . . ?
605	O3P C2P C1P 109.7(14) . . ?
606	O3P C2P C3P 107.0(14) . . ?
607	C1P C2P C3P 113.6(15) . . ?
608	C20 C1 N21 111.9(12) . . ?
609	C20 C1 C2 112.6(14) . . ?
610	N21 C1 C2 99.1(13) . . ?
611	C20 C1 C19 109.5(14) . . ?
612	N21 C1 C19 99.4(12) . . ?
613	C2 C1 C19 122.8(14) . . ?
614	C3 C2 C25 113.8(14) . . ?
615	C3 C2 C1 106.7(13) . . ?
616	C25 C2 C1 115.5(14) . . ?
617	C3 C2 C26 105.2(13) . . ?
618	C25 C2 C26 106.1(12) . . ?
619	C1 C2 C26 109.0(13) . . ?
620	C2 C3 C4 102.2(14) . . ?
621	C2 C3 C30 120.3(13) . . ?
622	C4 C3 C30 106.2(13) . . ?
623	N21 C4 C5 121.5(15) . . ?
624	N21 C4 C3 110.5(15) . . ?
625	C5 C4 C3 127.9(15) . . ?
626	C6 C5 C4 123.9(16) . . ?
627	C6 C5 C35 121.4(16) . . ?
628	C4 C5 C35 114.7(16) . . ?
629	C5 C6 N22 125.4(15) . . ?
630	C5 C6 C7 129.6(18) . . ?
631	N22 C6 C7 104.9(15) . . ?
632	C37 C7 C36 113.8(15) . . ?
633	C37 C7 C6 104.1(14) . . ?
634	C36 C7 C6 116.4(14) . . ?
635	C37 C7 C8 110.9(15) . . ?
636	C36 C7 C8 109.9(13) . . ?
637	C6 C7 C8 101.0(15) . . ?
638	C41 C8 C9 108.9(14) . . ?
639	C41 C8 C7 112.1(15) . . ?
640	C9 C8 C7 102.3(14) . . ?
641	N22 C9 C10 127.8(16) . . ?
642	N22 C9 C8 106.8(14) . . ?
643	C10 C9 C8 125.3(16) . . ?
644	C11 C10 C9 128.7(17) . . ?
645	C11 C10 Cl 118.0(15) . . ?
646	C9 C10 Cl 113.1(15) . . ?
647	N23 C11 C10 120.9(16) . . ?
648	N23 C11 C12 111.4(15) . . ?
649	C10 C11 C12 126.5(18) . . ?
650	N23 C11 C12A 116.5(21) . . ?
651	C10 C11 C12A 121.7(22) . . ?
652	C12 C11 C12A 21.1(32) . . ?
653	C12A C12 C46A 99.1(66) . . ?
654	C12A C12 C11 83.9(51) . . ?
655	C46A C12 C11 140.3(36) . . ?
656	C12A C12 C13 84.8(53) . . ?
657	C46A C12 C13 118.8(36) . . ?
658	C11 C12 C13 100.9(16) . . ?
659	C12A C12 C46 159.7(59) . . ?
660	C46A C12 C46 61.6(38) . . ?
661	C11 C12 C46 106.8(18) . . ?
662	C13 C12 C46 109.3(18) . . ?
663	C12A C12 C47 55.0(56) . . ?
664	C46A C12 C47 44.2(35) . . ?
665	C11 C12 C47 122.0(20) . . ?
666	C13 C12 C47 112.3(18) . . ?
667	C46 C12 C47 105.2(17) . . ?
668	C12 C12A C47 104.5(82) . . ?
669	C12 C12A C11 75.1(49) . . ?
670	C47 C12A C11 138.0(37) . . ?
671	C12 C12A C13 74.2(46) . . ?
672	C47 C12A C13 124.1(34) . . ?
673	C11 C12A C13 96.7(26) . . ?
674	C12 C12A C46A 60.2(73) . . ?
675	C47 C12A C46A 44.5(36) . . ?
676	C11 C12A C46A 121.0(61) . . ?
677	C13 C12A C46A 105.1(47) . . ?
678	C12 C12A C47A 142.8(82) . . ?
679	C47 C12A C47A 50.5(34) . . ?
680	C11 C12A C47A 104.7(43) . . ?
681	C13 C12A C47A 140.9(59) . . ?
682	C46A C12A C47A 91.6(46) . . ?
683	C48 C13 C12 119.3(18) . . ?
684	C48 C13 C14 101.3(12) . . ?
685	C12 C13 C14 101.5(15) . . ?
686	C48 C13 C12A 98.3(34) . . ?
687	C12 C13 C12A 21.0(33) . . ?
688	C14 C13 C12A 107.5(20) . . ?
689	C15 C14 N23 129.6(16) . . ?
690	C15 C14 C13 120.4(16) . . ?
691	N23 C14 C13 109.8(12) . . ?
692	C14 C15 C16 119.7(15) . . ?
693	C14 C15 C53 122.0(15) . . ?
694	C16 C15 C53 118.3(13) . . ?
695	N24 C16 C15 122.7(15) . . ?
696	N24 C16 C17 106.9(16) . . ?
697	C15 C16 C17 130.4(15) . . ?
698	C16 C17 C55 114.8(14) . . ?
699	C16 C17 C54 105.4(13) . . ?
700	C55 C17 C54 108.5(13) . . ?
701	C16 C17 C18 104.8(13) . . ?
702	C55 C17 C18 114.6(13) . . ?
703	C54 C17 C18 108.1(13) . . ?
704	C19 C18 C60 116.3(13) . . ?
705	C19 C18 C17 101.9(11) . . ?
706	C60 C18 C17 118.7(12) . . ?
707	N24 C19 C18 100.4(11) . . ?
708	N24 C19 C1 112.2(12) . . ?
709	C18 C19 C1 119.8(13) . . ?
710	C4 N21 C1 112.1(14) . . ?
711	C4 N21 Co 132.4(11) . . ?
712	C1 N21 Co 115.2(10) . . ?
713	C9 N22 C6 114.9(13) . . ?
714	C9 N22 Co 118.7(12) . . ?
715	C6 N22 Co 125.5(10) . . ?
716	C11 N23 C14 108.6(13) . . ?
717	C11 N23 Co 124.4(11) . . ?
718	C14 N23 Co 126.9(10) . . ?
719	C16 N24 C19 116.3(12) . . ?
720	C16 N24 Co 132.8(11) . . ?
721	C19 N24 Co 108.4(9) . . ?
722	C27 C26 C2 118.2(13) . . ?
723	O28 C27 N29 120.6(20) . . ?
724	O28 C27 C26 123.4(18) . . ?
725	N29 C27 C26 115.9(18) . . ?
726	C3 C30 C31 113.5(14) . . ?
727	C32 C31 C30 114.7(16) . . ?
728	O33 C32 N34 117.9(24) . . ?
729	O33 C32 C31 129.7(22) . . ?
730	N34 C32 C31 111.8(19) . . ?
731	C7 C37 C38 110.1(14) . . ?
732	O39 C38 N40 124.9(24) . . ?
733	O39 C38 C37 121.9(21) . . ?
734	N40 C38 C37 113.1(20) . . ?
735	C8 C41 C42 117.8(15) . . ?
736	C41 C42 C43 112.5(16) . . ?
737	O44 C43 N45 131.9(27) . . ?
738	O44 C43 C42 118.8(23) . . ?
739	N45 C43 C42 109.1(22) . . ?
740	C46A C46 C12 53.7(26) . . ?
741	C46A C47 C47A 143.4(58) . . ?
742	C46A C47 C12A 79.9(40) . . ?
743	C47A C47 C12A 75.2(33) . . ?
744	C46A C47 C12 59.5(43) . . ?
745	C47A C47 C12 92.9(33) . . ?
746	C12A C47 C12 20.5(39) . . ?
747	C47 C46A C12 76.3(40) . . ?
748	C47 C46A C46 139.6(65) . . ?
749	C12 C46A C46 64.7(41) . . ?
750	C47 C46A C12A 55.6(29) . . ?
751	C12 C46A C12A 20.7(32) . . ?
752	C46 C46A C12A 85.3(55) . . ?
753	C47 C47A C12A 54.3(28) . . ?
754	C49 C48 C13 114.6(17) . . ?
755	C50 C49 C48 120.8(24) . . ?
756	N52 C50 O51 104.2(31) . . ?
757	N52 C50 C49 127.7(25) . . ?
758	O51 C50 C49 125.4(24) . . ?
759	C17 C55 C56 114.4(12) . . ?
760	C57 C56 C55 110.3(13) . . ?
761	O58 C57 N59 130.9(20) . . ?
762	O58 C57 C56 121.0(18) . . ?
763	N59 C57 C56 108.1(18) . . ?
764	C57 N59 C1P 115.1(15) . . ?
765	C61 C60 C18 113.7(13) . . ?
766	O62 C61 N63 125.0(16) . . ?
767	O62 C61 C60 121.5(18) . . ?
768	N63 C61 C60 113.1(16) . . ?
769	O3A C1A C4A 148.6(55) . . ?
770	O3A C1A C2A 98.3(41) . . ?
771	C4A C1A C2A 113.1(49) . . ?
772	O2WC O3WC O5WC 155.9(59) . 3_656 ?
773	O7WC O8WC O6WC 69.9(40) . 3_556 ?
774	loop_
775	_geom_bond_atom_site_label_1
776	_geom_bond_atom_site_label_2
777	_geom_bond_distance
778	_geom_bond_site_symmetry_2
779	_geom_bond_publ_flag
780	Co N24 1.902(12) . ?
781	Co N22 1.915(11) . ?
782	Co N23 1.933(12) . ?
783	Co N21 1.943(13) . ?
784	Co C 1.97(2) . ?
785	Co N3B 2.043(14) . ?
786	C N 1.10(2) . ?
787	Cl C10 1.77(2) . ?
788	P O5P 1.492(10) . ?
789	P O4P 1.509(11) . ?
790	P O3P 1.574(10) . ?
791	P O2P 1.637(10) . ?
792	O2P C3R 1.39(2) . ?
793	O3P C2P 1.42(2) . ?
794	N1B C2B 1.35(2) . ?
795	N1B C8B 1.36(2) . ?
796	N1B C1R 1.48(2) . ?
797	C2B N3B 1.33(2) . ?
798	N3B C9B 1.46(2) . ?
799	C4B C5B 1.41(2) . ?
800	C4B C9B 1.43(2) . ?
801	C5B C10B 1.43(2) . ?
802	C5B C6B 1.47(2) . ?
803	C6B C7B 1.36(2) . ?
804	C6B C11B 1.49(2) . ?
805	C7B C8B 1.40(2) . ?
806	C8B C9B 1.42(2) . ?
807	C1R O6R 1.35(2) . ?
808	C1R C2R 1.60(2) . ?
809	C2R O7R 1.384(14) . ?
810	C2R C3R 1.58(2) . ?
811	C3R C4R 1.48(2) . ?
812	C4R O6R 1.41(2) . ?
813	C4R C5R 1.49(2) . ?
814	C5R O8R 1.49(2) . ?
815	C1P N59 1.48(2) . ?
816	C1P C2P 1.49(2) . ?
817	C2P C3P 1.50(2) . ?
818	C1 C20 1.52(2) . ?
819	C1 N21 1.52(2) . ?
820	C1 C2 1.53(2) . ?
821	C1 C19 1.54(2) . ?
822	C2 C3 1.47(2) . ?
823	C2 C25 1.50(2) . ?
824	C2 C26 1.62(2) . ?
825	C3 C4 1.48(2) . ?
826	C3 C30 1.51(2) . ?
827	C4 N21 1.316(15) . ?
828	C4 C5 1.40(2) . ?
829	C5 C6 1.31(2) . ?
830	C5 C35 1.51(2) . ?
831	C6 N22 1.44(2) . ?
832	C6 C7 1.58(2) . ?
833	C7 C37 1.51(2) . ?
834	C7 C36 1.56(2) . ?
835	C7 C8 1.58(2) . ?
836	C8 C41 1.52(2) . ?
837	C8 C9 1.55(2) . ?
838	C9 N22 1.35(2) . ?
839	C9 C10 1.40(2) . ?
840	C10 C11 1.39(2) . ?
841	C11 N23 1.35(2) . ?
842	C11 C12 1.51(2) . ?
843	C11 C12A 1.55(4) . ?
844	C12 C12A 0.56(9) . ?
845	C12 C46A 1.37(7) . ?
846	C12 C13 1.50(2) . ?
847	C12 C46 1.54(3) . ?
848	C12 C47 1.55(2) . ?
849	C12A C47 1.31(5) . ?
850	C12A C13 1.56(4) . ?
851	C12A C46A 1.56(4) . ?
852	C12A C47A 1.56(4) . ?
853	C13 C48 1.51(2) . ?
854	C13 C14 1.53(2) . ?
855	C14 C15 1.31(2) . ?
856	C14 N23 1.36(2) . ?
857	C15 C16 1.44(2) . ?
858	C15 C53 1.51(2) . ?
859	C16 N24 1.32(2) . ?
860	C16 C17 1.51(2) . ?
861	C17 C55 1.54(2) . ?
862	C17 C54 1.56(2) . ?
863	C17 C18 1.61(2) . ?
864	C18 C19 1.53(2) . ?
865	C18 C60 1.55(2) . ?
866	C19 N24 1.510(14) . ?
867	C26 C27 1.51(2) . ?
868	C27 O28 1.22(2) . ?
869	C27 N29 1.28(2) . ?
870	C30 C31 1.53(2) . ?
871	C31 C32 1.49(2) . ?
872	C32 O33 1.17(2) . ?
873	C32 N34 1.36(2) . ?
874	C37 C38 1.57(2) . ?
875	C38 O39 1.24(2) . ?
876	C38 N40 1.33(2) . ?
877	C41 C42 1.54(2) . ?
878	C42 C43 1.58(3) . ?
879	C43 O44 1.22(2) . ?
880	C43 N45 1.34(2) . ?
881	C46 C46A 1.50(9) . ?
882	C47 C46A 1.11(8) . ?
883	C47 C47A 1.24(7) . ?
884	C48 C49 1.48(3) . ?
885	C49 C50 1.43(3) . ?
886	C50 N52 1.37(3) . ?
887	C50 O51 1.37(3) . ?
888	C55 C56 1.56(2) . ?
889	C56 C57 1.52(2) . ?
890	C57 O58 1.17(2) . ?
891	C57 N59 1.35(2) . ?
892	C60 C61 1.53(2) . ?
893	C61 O62 1.21(2) . ?
894	C61 N63 1.35(2) . ?
895	C1A O3A 1.21(4) . ?
896	C1A C4A 1.34(3) . ?
897	C1A C2A 1.46(4) . ?
898	O2WC O3WC 1.50(7) . ?
899	O3WC O5WC 1.80(6) 3_656 ?
900	O5WC O3WC 1.80(6) 3_646 ?
901	O6WC O8WC 1.82(7) 3_546 ?
902	O7WC O8WC 1.45(6) . ?
903	O8WC O6WC 1.82(7) 3_556 ?

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