#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:20:20 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 265992 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/28/7242815.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7242815
loop_
_publ_author_name
'Lu, Xue'
'Zhao, Ying'
'Wang, Xiu-Li'
'Liu, Guo-Cheng'
'Xu, Na'
'Lin, Hong-Yan'
'Wang, Xiang'
_publ_section_title
;
 Six CoII coordination polymers exhibiting UV-light-driven photocatalysis
 for the degradation of organic dyes
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3828
_journal_page_last               3837
_journal_paper_doi               10.1039/D1CE00345C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C64 H52 Co2 N10 O19'
_chemical_formula_weight         1383.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-09-20 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                113.997(3)
_cell_angle_beta                 101.122(3)
_cell_angle_gamma                92.400(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9385(19)
_cell_length_b                   15.954(2)
_cell_length_c                   16.193(2)
_cell_measurement_reflns_used    1496
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.093
_cell_measurement_theta_min      1.410
_cell_volume                     2969.2(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.1345
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17191
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.093
_diffrn_reflns_theta_max         25.093
_diffrn_reflns_theta_min         1.410
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.932
_exptl_transmission_factor_min   0.887
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         10507
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0490P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1458
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5401
_reflns_number_total             10507
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00345c2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7242810--7242815.cif.
;
_cod_original_cell_volume        2969.1(7)
_cod_database_code               7242815
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.887
_shelx_estimated_absorpt_t_max   0.932
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Co1 Co 0.19479(6) 0.46081(5) -0.04699(5) 0.0290(2) Uani 1 1 d . . . . .
Co2 Co 0.25118(6) 0.04303(5) -1.43638(5) 0.0347(2) Uani 1 1 d . . . . .
C43 C -0.1640(4) 0.1228(3) -0.2911(3) 0.0330(13) Uani 1 1 d . . . . .
O1 O 0.3147(3) 0.0577(3) 0.0059(3) 0.0514(11) Uani 1 1 d . . . . .
O11 O 0.0905(3) 0.3391(2) -0.1710(2) 0.0423(10) Uani 1 1 d . . . . .
O6 O 0.7288(3) 0.4336(2) -1.0764(2) 0.0408(10) Uani 1 1 d . . . . .
O12 O 0.0595(3) 0.3826(2) -0.0321(2) 0.0375(9) Uani 1 1 d . . . . .
N5 N 0.1790(4) 0.1496(3) -1.4539(3) 0.0353(12) Uani 1 1 d . . . . .
N9 N 0.2961(3) 0.3691(3) -0.0199(3) 0.0329(11) Uani 1 1 d . . . . .
O7 O 0.8368(4) 0.4612(3) -1.1565(3) 0.0636(13) Uani 1 1 d . . . . .
O3 O -0.0450(3) 0.1456(3) -0.9875(3) 0.0543(12) Uani 1 1 d . . . . .
O4 O 0.4009(3) 0.0950(2) -1.3874(2) 0.0407(10) Uani 1 1 d . . . . .
N1 N 0.2751(4) 0.4807(3) -0.1431(3) 0.0318(11) Uani 1 1 d . . . . .
C30 C 0.7299(5) 0.3091(3) -1.3190(3) 0.0373(14) Uani 1 1 d . . . . .
H30A H 0.7922 0.3391 -1.3206 0.045 Uiso 1 1 calc R U . . .
N10 N 0.4600(4) 0.0824(3) -0.0411(3) 0.0399(12) Uani 1 1 d D . . . .
C40 C 0.0357(4) 0.3294(3) -0.1182(4) 0.0339(14) Uani 1 1 d . . . . .
O15 O -0.2752(3) 0.0083(3) -0.4282(3) 0.0567(12) Uani 1 1 d . . . . .
N4 N 0.1850(4) 0.0279(3) -1.3364(3) 0.0342(11) Uani 1 1 d . . . . .
C50 C 0.4201(4) 0.2426(3) 0.0168(4) 0.0343(14) Uani 1 1 d . . . . .
O5 O 0.3808(3) 0.2237(3) -1.2705(3) 0.0591(13) Uani 1 1 d . . . . .
C32 C 0.5807(4) 0.1885(3) -1.3996(3) 0.0332(13) Uani 1 1 d . . . . .
H32A H 0.5463 0.1365 -1.4525 0.040 Uiso 1 1 calc R U . . .
O16 O -0.1302(4) 0.0672(3) -0.4428(3) 0.0633(14) Uani 1 1 d . . . . .
O2W O 0.9750(3) 0.4482(3) -1.2603(3) 0.0649(13) Uani 1 1 d . . . . .
H2WA H 0.9552 0.4576 -1.3087 0.078 Uiso 1 1 d R U . . .
H2WB H 1.0178 0.4081 -1.2718 0.078 Uiso 1 1 d R U . . .
C13 C 0.1228(5) 0.1959(4) -0.8776(4) 0.0387(15) Uani 1 1 d . . . . .
N6 N 0.0604(4) 0.4580(3) -1.4179(3) 0.0404(12) Uani 1 1 d . . . . .
C47 C -0.1246(4) 0.2459(3) -0.1041(3) 0.0307(13) Uani 1 1 d . . . . .
H47A H -0.1138 0.2869 -0.0418 0.037 Uiso 1 1 calc R U . . .
O13 O -0.2787(4) 0.2311(3) -0.0151(3) 0.0615(13) Uani 1 1 d . . . . .
N3 N 0.0937(4) 0.0716(4) -1.0309(3) 0.0438(13) Uani 1 1 d . . . . .
N7 N 0.7164(4) 0.2043(4) -1.4817(3) 0.0490(13) Uani 1 1 d . . . . .
C61 C 0.2507(5) -0.3349(4) -0.3438(3) 0.0371(14) Uani 1 1 d . . . . .
H61A H 0.2822 -0.3549 -0.3943 0.045 Uiso 1 1 calc R U . . .
C46 C -0.1896(5) 0.0619(4) -0.3933(4) 0.0416(15) Uani 1 1 d . . . . .
C28 C 0.6939(5) 0.3391(3) -1.2381(4) 0.0340(14) Uani 1 1 d . . . . .
O10 O 0.1917(3) 0.4852(3) -1.4811(3) 0.0554(12) Uani 1 1 d . . . . .
C35 C 0.0773(5) 0.2909(3) -1.4823(4) 0.0359(14) Uani 1 1 d . . . . .
C10 C 0.2575(5) 0.3167(4) -0.7068(4) 0.0341(14) Uani 1 1 d . . . . .
C45 C -0.2081(5) 0.1755(3) -0.1451(4) 0.0348(14) Uani 1 1 d . . . . .
C27 C 0.5972(5) 0.2958(3) -1.2406(3) 0.0346(14) Uani 1 1 d . . . . .
H27A H 0.5700 0.3168 -1.1876 0.041 Uiso 1 1 calc R U . . .
C41 C -0.0568(4) 0.2545(3) -0.1576(3) 0.0278(12) Uani 1 1 d . . . . .
C55 C 0.3420(4) -0.0642(4) -0.1304(4) 0.0339(13) Uani 1 1 d . . . . .
C24 C 0.1560(5) 0.0945(4) -1.1829(4) 0.0415(15) Uani 1 1 d . . . . .
H24A H 0.1695 0.1451 -1.1253 0.050 Uiso 1 1 calc R U . . .
O3W O 0.4508(4) 0.0336(3) -0.6307(3) 0.0951(18) Uani 1 1 d . . . . .
H3WA H 0.4969 0.0003 -0.6208 0.114 Uiso 1 1 d R U . . .
H3WB H 0.4779 0.0899 -0.5992 0.114 Uiso 1 1 d R U . . .
O9 O 0.6768(4) 0.1279(3) -1.5453(3) 0.0637(13) Uani 1 1 d . . . . .
C31 C 0.6739(4) 0.2355(4) -1.3968(4) 0.0373(14) Uani 1 1 d . . . . .
O8 O 0.7868(4) 0.2537(3) -1.4850(3) 0.0733(15) Uani 1 1 d . . . . .
C49 C 0.3489(5) 0.2848(4) 0.0699(4) 0.0407(15) Uani 1 1 d . . . . .
H49A H 0.3409 0.2714 0.1192 0.049 Uiso 1 1 calc R U . . .
C62 C 0.2834(4) -0.2433(4) -0.2731(4) 0.0339(14) Uani 1 1 d . . . . .
N8 N -0.2824(4) 0.1674(4) -0.0893(4) 0.0526(14) Uani 1 1 d . . . . .
C1 C 0.2751(5) 0.4138(4) -0.2259(3) 0.0413(15) Uani 1 1 d . . . . .
H1A H 0.2334 0.3574 -0.2447 0.050 Uiso 1 1 calc R U . . .
C29 C 0.7583(5) 0.4180(4) -1.1510(4) 0.0416(15) Uani 1 1 d . . . . .
C56 C 0.2644(4) -0.1228(4) -0.1263(4) 0.0372(14) Uani 1 1 d . . . . .
H56A H 0.2314 -0.1023 -0.0766 0.045 Uiso 1 1 calc R U . . .
C9 C 0.3256(5) 0.3757(4) -0.6199(4) 0.0404(15) Uani 1 1 d . . . . .
H9A H 0.3209 0.4388 -0.5946 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5401(4) 0.2215(3) -1.3210(3) 0.0310(13) Uani 1 1 d . . . . .
C42 C -0.0777(4) 0.1928(3) -0.2510(3) 0.0346(14) Uani 1 1 d . . . . .
H42A H -0.0328 0.1984 -0.2875 0.041 Uiso 1 1 calc R U . . .
C20 C 0.0912(4) 0.0183(4) -1.1980(4) 0.0353(14) Uani 1 1 d . . . . .
C21 C 0.0744(5) -0.0542(4) -1.2854(4) 0.0489(17) Uani 1 1 d . . . . .
H21A H 0.0306 -0.1083 -1.2996 0.059 Uiso 1 1 calc R U . . .
C22 C 0.1217(5) -0.0465(4) -1.3504(4) 0.0506(17) Uani 1 1 d . . . . .
H22A H 0.1089 -0.0966 -1.4083 0.061 Uiso 1 1 calc R U . . .
C3 C 0.3930(4) 0.5041(4) -0.2624(4) 0.0373(14) Uani 1 1 d . . . . .
C60 C 0.1745(4) -0.3944(4) -0.3399(4) 0.0357(14) Uani 1 1 d . . . . .
C64 C 0.3913(5) -0.0940(4) -0.2071(4) 0.0437(15) Uani 1 1 d . . . . .
H64A H 0.4441 -0.0544 -0.2098 0.052 Uiso 1 1 calc R U . . .
C14 C 0.1993(5) 0.1621(4) -0.8319(4) 0.0380(14) Uani 1 1 d . . . . .
H14A H 0.2057 0.0993 -0.8583 0.046 Uiso 1 1 calc R U . . .
C12 C 0.1133(5) 0.2916(4) -0.8375(4) 0.0444(16) Uani 1 1 d . . . . .
H12A H 0.0616 0.3151 -0.8674 0.053 Uiso 1 1 calc R U . . .
C19 C 0.0380(5) 0.0109(4) -1.1255(3) 0.0451(16) Uani 1 1 d . . . . .
H19A H -0.0339 0.0258 -1.1363 0.054 Uiso 1 1 calc R U . . .
H19B H 0.0332 -0.0526 -1.1326 0.054 Uiso 1 1 calc R U . . .
N2 N 0.4159(5) 0.4640(4) -0.4216(3) 0.0513(14) Uani 1 1 d . . . . .
C16 C 0.3456(5) 0.1876(4) -0.6973(4) 0.0429(15) Uani 1 1 d . . . . .
H16A H 0.3540 0.1252 -0.7227 0.051 Uiso 1 1 calc R U . . .
C63 C 0.3606(5) -0.1810(4) -0.2768(4) 0.0414(15) Uani 1 1 d . . . . .
H63A H 0.3913 -0.1995 -0.3278 0.050 Uiso 1 1 calc R U . . .
C11 C 0.1802(5) 0.3495(4) -0.7546(4) 0.0448(16) Uani 1 1 d . . . . .
H11A H 0.1739 0.4124 -0.7297 0.054 Uiso 1 1 calc R U . . .
C54 C 0.3710(5) 0.0300(4) -0.0504(4) 0.0369(14) Uani 1 1 d . . . . .
C18 C 0.0488(5) 0.1358(4) -0.9704(4) 0.0399(15) Uani 1 1 d . . . . .
C59 C 0.1261(5) -0.3630(4) -0.2633(4) 0.0471(16) Uani 1 1 d . . . . .
H59A H 0.0736 -0.4026 -0.2602 0.057 Uiso 1 1 calc R U . . .
O2 O 0.5546(4) 0.3825(3) -0.4518(3) 0.0675(14) Uani 1 1 d . . . . .
C57 C 0.2341(4) -0.2138(4) -0.1966(4) 0.0360(14) Uani 1 1 d . . . . .
C39 C 0.1429(5) 0.5102(4) -1.4187(4) 0.0418(15) Uani 1 1 d . . . . .
C8 C 0.3979(5) 0.3411(4) -0.5729(4) 0.0385(14) Uani 1 1 d . . . . .
C51 C 0.4265(5) 0.2658(4) -0.0547(4) 0.0458(16) Uani 1 1 d . . . . .
H51A H 0.4723 0.2385 -0.0928 0.055 Uiso 1 1 calc R U . . .
C2 C 0.3328(5) 0.4229(4) -0.2853(4) 0.0468(17) Uani 1 1 d . . . . .
H2A H 0.3306 0.3730 -0.3417 0.056 Uiso 1 1 calc R U . . .
C25 C 0.4328(5) 0.1772(4) -1.3247(4) 0.0405(15) Uani 1 1 d . . . . .
C4 C 0.3888(5) 0.5755(4) -0.1792(4) 0.059(2) Uani 1 1 d . . . . .
H4A H 0.4250 0.6338 -0.1617 0.070 Uiso 1 1 calc R U . . .
C23 C 0.2023(5) 0.0987(4) -1.2513(4) 0.0409(15) Uani 1 1 d . . . . .
H23A H 0.2468 0.1519 -1.2383 0.049 Uiso 1 1 calc R U . . .
C5 C 0.3315(5) 0.5610(4) -0.1219(4) 0.0554(18) Uani 1 1 d . . . . .
H5A H 0.3322 0.6101 -0.0653 0.066 Uiso 1 1 calc R U . . .
C44 C -0.2292(4) 0.1142(3) -0.2369(3) 0.0365(14) Uani 1 1 d . . . . .
H44A H -0.2868 0.0676 -0.2619 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2679(5) 0.2204(4) -0.7461(4) 0.0393(15) Uani 1 1 d . . . . .
C48 C 0.2901(5) 0.3470(4) 0.0493(4) 0.0420(15) Uani 1 1 d . . . . .
H48A H 0.2436 0.3748 0.0863 0.050 Uiso 1 1 calc R U . . .
C52 C 0.3666(5) 0.3285(4) -0.0711(4) 0.0460(16) Uani 1 1 d . . . . .
H52A H 0.3745 0.3439 -0.1192 0.055 Uiso 1 1 calc R U . . .
C58 C 0.1553(5) -0.2752(4) -0.1935(4) 0.0436(15) Uani 1 1 d . . . . .
H58A H 0.1226 -0.2562 -0.1436 0.052 Uiso 1 1 calc R U . . .
C17 C 0.4091(5) 0.2462(4) -0.6131(4) 0.0477(16) Uani 1 1 d . . . . .
H17A H 0.4600 0.2232 -0.5821 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4655(6) 0.3978(4) -0.4766(4) 0.0469(16) Uani 1 1 d . . . . .
C34 C 0.0427(5) 0.2460(4) -1.4344(4) 0.0530(18) Uani 1 1 d . . . . .
H34A H -0.0164 0.2625 -1.4096 0.064 Uiso 1 1 calc R U . . .
C6 C 0.4614(5) 0.5183(4) -0.3234(4) 0.0520(17) Uani 1 1 d . . . . .
H6A H 0.4703 0.5834 -0.3109 0.062 Uiso 1 1 calc R U . . .
H6B H 0.5312 0.5015 -0.3075 0.062 Uiso 1 1 calc R U . . .
C37 C 0.2122(5) 0.1922(4) -1.5020(4) 0.0551(18) Uani 1 1 d . . . . .
H37A H 0.2711 0.1738 -1.5264 0.066 Uiso 1 1 calc R U . . .
C38 C 0.0218(5) 0.3673(4) -1.4950(4) 0.0451(16) Uani 1 1 d . . . . .
H38A H 0.0317 0.3696 -1.5519 0.054 Uiso 1 1 calc R U . . .
H38B H -0.0538 0.3532 -1.5015 0.054 Uiso 1 1 calc R U . . .
O14 O -0.3434(5) 0.0950(4) -0.1209(3) 0.105(2) Uani 1 1 d . . . . .
C33 C 0.0941(5) 0.1770(4) -1.4229(4) 0.0468(16) Uani 1 1 d . . . . .
H33A H 0.0672 0.1475 -1.3909 0.056 Uiso 1 1 calc R U . . .
C53 C 0.4873(5) 0.1748(3) 0.0357(4) 0.0397(15) Uani 1 1 d . . . . .
H53A H 0.5617 0.1965 0.0452 0.048 Uiso 1 1 calc R U . . .
H53B H 0.4773 0.1715 0.0921 0.048 Uiso 1 1 calc R U . . .
C36 C 0.1649(5) 0.2611(4) -1.5175(4) 0.0554(19) Uani 1 1 d . . . . .
H36A H 0.1917 0.2880 -1.5517 0.067 Uiso 1 1 calc R U . . .
O1W O 0.0877(3) 0.5498(3) -0.0724(3) 0.0422(11) Uani 1 1 d . . . . .
H1WA H 0.0283 0.5647 -0.0601 0.051 Uiso 1 1 d R U . . .
H3B H 0.159(4) 0.057(3) -1.020(4) 0.040(18) Uiso 1 1 d . . . . .
H2B H 0.343(4) 0.469(3) -0.441(3) 0.035(16) Uiso 1 1 d . . . . .
H10B H 0.508(4) 0.071(5) -0.077(4) 0.10(3) Uiso 1 1 d D . . . .
H1WB H 0.054(5) 0.526(4) -0.128(4) 0.08(3) Uiso 1 1 d . . . . .
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O6 Co1 N9 90.35(15) 2_664 . ?
O6 Co1 O1W 90.24(15) 2_664 . ?
N9 Co1 O1W 177.40(17) . . ?
O6 Co1 N1 102.23(16) 2_664 . ?
N9 Co1 N1 95.21(16) . . ?
O1W Co1 N1 87.14(16) . . ?
O6 Co1 O12 112.09(14) 2_664 . ?
N9 Co1 O12 89.42(15) . . ?
O1W Co1 O12 88.01(14) . . ?
N1 Co1 O12 145.35(15) . . ?
O6 Co1 O11 170.44(14) 2_664 . ?
N9 Co1 O11 90.15(15) . . ?
O1W Co1 O11 88.85(15) . . ?
N1 Co1 O11 87.23(14) . . ?
O12 Co1 O11 58.37(12) . . ?
O4 Co2 N4 111.40(17) . . ?
O4 Co2 N5 103.41(16) . . ?
N4 Co2 N5 102.48(17) . . ?
O4 Co2 O15 89.80(16) . 2_553 ?
N4 Co2 O15 150.96(18) . 2_553 ?
N5 Co2 O15 90.96(16) . 2_553 ?
O4 Co2 O16 145.39(15) . 2_553 ?
N4 Co2 O16 94.28(16) . 2_553 ?
N5 Co2 O16 92.67(17) . 2_553 ?
O15 Co2 O16 59.07(15) 2_553 2_553 ?
O4 Co2 C46 118.39(18) . 2_553 ?
N4 Co2 C46 123.0(2) . 2_553 ?
N5 Co2 C46 91.71(17) . 2_553 ?
O15 Co2 C46 29.72(17) 2_553 2_553 ?
O16 Co2 C46 29.36(16) 2_553 2_553 ?
C44 C43 C42 119.0(5) . . ?
C44 C43 C46 120.3(5) . . ?
C42 C43 C46 120.6(5) . . ?
C40 O11 Co1 89.4(3) . . ?
C29 O6 Co1 121.6(4) . 2_664 ?
C40 O12 Co1 92.2(3) . . ?
C33 N5 C37 115.3(5) . . ?
C33 N5 Co2 122.4(4) . . ?
C37 N5 Co2 122.2(4) . . ?
C48 N9 C52 116.2(5) . . ?
C48 N9 Co1 119.4(4) . . ?
C52 N9 Co1 124.4(4) . . ?
C25 O4 Co2 123.2(4) . . ?
C5 N1 C1 115.5(4) . . ?
C5 N1 Co1 121.4(3) . . ?
C1 N1 Co1 123.1(4) . . ?
C31 C30 C28 120.0(5) . . ?
C54 N10 C53 118.7(5) . . ?
O11 C40 O12 120.0(5) . . ?
O11 C40 C41 119.6(5) . . ?
O12 C40 C41 120.4(5) . . ?
C46 O15 Co2 94.1(3) . 2_553 ?
C22 N4 C23 116.2(5) . . ?
C22 N4 Co2 124.5(4) . . ?
C23 N4 Co2 119.3(4) . . ?
C51 C50 C49 116.4(5) . . ?
C51 C50 C53 120.9(5) . . ?
C49 C50 C53 122.7(5) . . ?
C31 C32 C26 117.6(5) . . ?
C46 O16 Co2 86.4(4) . 2_553 ?
C14 C13 C12 119.2(5) . . ?
C14 C13 C18 123.1(5) . . ?
C12 C13 C18 117.7(5) . . ?
C39 N6 C38 120.0(5) . . ?
C45 C47 C41 118.4(5) . . ?
C18 N3 C19 123.5(5) . . ?
O8 N7 O9 123.8(5) . . ?
O8 N7 C31 118.9(5) . . ?
O9 N7 C31 117.3(5) . . ?
C60 C61 C62 122.2(5) . . ?
O16 C46 O15 120.5(5) . . ?
O16 C46 C43 121.1(6) . . ?
O15 C46 C43 118.3(5) . . ?
O16 C46 Co2 64.3(3) . 2_553 ?
O15 C46 Co2 56.2(3) . 2_553 ?
C43 C46 Co2 174.3(5) . 2_553 ?
C30 C28 C27 117.9(5) . . ?
C30 C28 C29 120.0(5) . . ?
C27 C28 C29 122.1(5) . . ?
C34 C35 C36 115.7(5) . . ?
C34 C35 C38 121.1(5) . . ?
C36 C35 C38 123.2(5) . . ?
C11 C10 C9 122.2(5) . . ?
C11 C10 C15 119.0(5) . . ?
C9 C10 C15 118.8(5) . . ?
C44 C45 C47 123.4(5) . . ?
C44 C45 N8 117.8(5) . . ?
C47 C45 N8 118.8(5) . . ?
C28 C27 C26 121.3(5) . . ?
C47 C41 C42 118.7(5) . . ?
C47 C41 C40 121.7(4) . . ?
C42 C41 C40 119.6(5) . . ?
C56 C55 C64 120.2(5) . . ?
C56 C55 C54 116.5(5) . . ?
C64 C55 C54 123.4(5) . . ?
C20 C24 C23 121.4(5) . . ?
C30 C31 C32 123.1(5) . . ?
C30 C31 N7 118.3(5) . . ?
C32 C31 N7 118.6(5) . . ?
C48 C49 C50 119.8(5) . . ?
C63 C62 C57 119.1(5) . . ?
C63 C62 C61 122.8(5) . . ?
C57 C62 C61 118.1(5) . . ?
O13 N8 O14 123.9(5) . . ?
O13 N8 C45 118.7(5) . . ?
O14 N8 C45 117.4(5) . . ?
N1 C1 C2 124.0(5) . . ?
O7 C29 O6 124.7(5) . . ?
O7 C29 C28 118.6(5) . . ?
O6 C29 C28 116.6(5) . . ?
C55 C56 C57 120.7(5) . . ?
C8 C9 C10 121.0(5) . . ?
C32 C26 C27 119.9(5) . . ?
C32 C26 C25 119.0(5) . . ?
C27 C26 C25 121.1(5) . . ?
C41 C42 C43 121.7(5) . . ?
C24 C20 C21 116.2(5) . . ?
C24 C20 C19 123.3(5) . . ?
C21 C20 C19 120.5(5) . . ?
C22 C21 C20 120.1(5) . . ?
N4 C22 C21 124.1(5) . . ?
C2 C3 C4 116.0(5) . . ?
C2 C3 C6 123.3(5) . . ?
C4 C3 C6 120.7(5) . . ?
C61 C60 C59 118.6(5) . . ?
C61 C60 C39 118.9(5) . 1_546 ?
C59 C60 C39 122.5(5) . 1_546 ?
C63 C64 C55 119.6(5) . . ?
C13 C14 C15 121.6(5) . . ?
C11 C12 C13 120.0(5) . . ?
N3 C19 C20 113.3(5) . . ?
C7 N2 C6 122.3(6) . . ?
C17 C16 C15 121.0(5) . . ?
C64 C63 C62 121.4(5) . . ?
C12 C11 C10 121.7(5) . . ?
O1 C54 N10 120.9(5) . . ?
O1 C54 C55 120.5(5) . . ?
N10 C54 C55 118.6(5) . . ?
O3 C18 N3 123.3(6) . . ?
O3 C18 C13 121.6(5) . . ?
N3 C18 C13 115.0(5) . . ?
C58 C59 C60 121.2(6) . . ?
C58 C57 C56 121.7(5) . . ?
C58 C57 C62 119.3(5) . . ?
C56 C57 C62 119.0(5) . . ?
O10 C39 N6 123.3(5) . . ?
O10 C39 C60 119.4(6) . 1_564 ?
N6 C39 C60 117.3(5) . 1_564 ?
C9 C8 C17 119.8(5) . . ?
C9 C8 C7 123.9(5) . . ?
C17 C8 C7 116.3(5) . . ?
C50 C51 C52 121.0(5) . . ?
C3 C2 C1 120.5(5) . . ?
O5 C25 O4 124.9(6) . . ?
O5 C25 C26 118.2(5) . . ?
O4 C25 C26 116.8(5) . . ?
C5 C4 C3 120.6(5) . . ?
N4 C23 C24 122.0(5) . . ?
N1 C5 C4 123.4(5) . . ?
C43 C44 C45 118.9(5) . . ?
C16 C15 C14 122.8(5) . . ?
C16 C15 C10 118.7(5) . . ?
C14 C15 C10 118.5(5) . . ?
N9 C48 C49 123.8(5) . . ?
N9 C52 C51 122.7(5) . . ?
C59 C58 C57 120.6(5) . . ?
C16 C17 C8 120.7(6) . . ?
O2 C7 N2 124.5(6) . . ?
O2 C7 C8 122.0(6) . . ?
N2 C7 C8 113.5(6) . . ?
C33 C34 C35 120.6(5) . . ?
N2 C6 C3 112.6(5) . . ?
N5 C37 C36 124.1(5) . . ?
N6 C38 C35 113.1(5) . . ?
N5 C33 C34 124.4(5) . . ?
N10 C53 C50 111.6(5) . . ?
C37 C36 C35 119.9(6) . . ?
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
Co1 O6 2.042(3) 2_664 ?
Co1 N9 2.124(4) . ?
Co1 O1W 2.128(4) . ?
Co1 N1 2.145(4) . ?
Co1 O12 2.214(4) . ?
Co1 O11 2.277(4) . ?
Co2 O4 1.950(4) . ?
Co2 N4 2.061(4) . ?
Co2 N5 2.066(4) . ?
Co2 O15 2.097(4) 2_553 ?
Co2 O16 2.271(4) 2_553 ?
Co2 C46 2.516(6) 2_553 ?
C43 C44 1.370(7) . ?
C43 C42 1.393(7) . ?
C43 C46 1.498(7) . ?
O1 C54 1.229(6) . ?
O11 C40 1.261(6) . ?
O6 C29 1.268(6) . ?
O6 Co1 2.042(3) 2_664 ?
O12 C40 1.268(6) . ?
N5 C33 1.313(6) . ?
N5 C37 1.337(6) . ?
N9 C48 1.319(6) . ?
N9 C52 1.357(6) . ?
O7 C29 1.242(7) . ?
O3 C18 1.223(7) . ?
O4 C25 1.278(6) . ?
N1 C5 1.326(6) . ?
N1 C1 1.332(6) . ?
C30 C31 1.365(7) . ?
C30 C28 1.381(7) . ?
N10 C54 1.341(7) . ?
N10 C53 1.463(6) . ?
C40 C41 1.494(7) . ?
O15 C46 1.250(6) . ?
O15 Co2 2.097(4) 2_553 ?
N4 C22 1.327(7) . ?
N4 C23 1.348(6) . ?
C50 C51 1.366(7) . ?
C50 C49 1.388(7) . ?
C50 C53 1.505(7) . ?
O5 C25 1.230(6) . ?
C32 C31 1.375(7) . ?
C32 C26 1.382(6) . ?
O16 C46 1.236(6) . ?
O16 Co2 2.271(4) 2_553 ?
C13 C14 1.381(7) . ?
C13 C12 1.416(7) . ?
C13 C18 1.514(8) . ?
N6 C39 1.331(7) . ?
N6 C38 1.460(6) . ?
C47 C45 1.373(7) . ?
C47 C41 1.385(6) . ?
O13 N8 1.208(5) . ?
N3 C18 1.342(7) . ?
N3 C19 1.453(7) . ?
N7 O8 1.204(6) . ?
N7 O9 1.238(6) . ?
N7 C31 1.483(6) . ?
C61 C60 1.368(7) . ?
C61 C62 1.423(7) . ?
C46 Co2 2.516(6) 2_553 ?
C28 C27 1.389(7) . ?
C28 C29 1.511(7) . ?
O10 C39 1.232(6) . ?
C35 C34 1.368(7) . ?
C35 C36 1.382(7) . ?
C35 C38 1.505(7) . ?
C10 C11 1.397(7) . ?
C10 C9 1.420(7) . ?
C10 C15 1.428(7) . ?
C45 C44 1.370(7) . ?
C45 N8 1.475(6) . ?
C27 C26 1.396(7) . ?
C41 C42 1.392(6) . ?
C55 C56 1.373(7) . ?
C55 C64 1.424(7) . ?
C55 C54 1.503(7) . ?
C24 C20 1.355(7) . ?
C24 C23 1.379(7) . ?
C49 C48 1.381(7) . ?
C62 C63 1.406(7) . ?
C62 C57 1.421(7) . ?
N8 O14 1.228(6) . ?
C1 C2 1.374(7) . ?
C56 C57 1.412(7) . ?
C9 C8 1.367(7) . ?
C26 C25 1.511(7) . ?
C20 C21 1.385(7) . ?
C20 C19 1.511(7) . ?
C21 C22 1.358(7) . ?
C3 C2 1.355(7) . ?
C3 C4 1.379(7) . ?
C3 C6 1.521(7) . ?
C60 C59 1.415(7) . ?
C60 C39 1.510(7) 1_546 ?
C64 C63 1.366(7) . ?
C14 C15 1.409(7) . ?
C12 C11 1.371(7) . ?
N2 C7 1.354(7) . ?
N2 C6 1.450(7) . ?
C16 C17 1.369(8) . ?
C16 C15 1.407(7) . ?
C59 C58 1.373(7) . ?
O2 C7 1.214(7) . ?
C57 C58 1.407(7) . ?
C39 C60 1.510(7) 1_564 ?
C8 C17 1.410(7) . ?
C8 C7 1.508(8) . ?
C51 C52 1.369(7) . ?
C4 C5 1.374(7) . ?
C34 C33 1.367(7) . ?
C37 C36 1.367(8) . ?
