#------------------------------------------------------------------------------
#$Date: 2022-04-01 01:34:32 +0300 (Fri, 01 Apr 2022) $
#$Revision: 274179 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/46/7244698.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_7244698
loop_
_publ_author_name
'Zhao, Yanzhu'
'Zhu, Peizhi'
'Pan, Lingwei'
'Xie, Yiqing'
'Ng, Seik Weng'
'Zhang, Kou-Lin'
_publ_section_title
;
 Preparation and Characterization of a Newly Constructed Multifunctional
 Co(II)-organic Framework: Proton Conduction and Adsorption of Congo Red
 in Aqueous Medium
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00330A
_journal_year                    2022
_chemical_formula_moiety         'C45 H46 Co2 N8 O13 S, 3(H2O)'
_chemical_formula_sum            'C45 H46 Co2 N8 O13 S'
_chemical_formula_weight         1056.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-03 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.7063(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.1750(3)
_cell_length_b                   15.5498(5)
_cell_length_c                   12.6033(3)
_cell_measurement_reflns_used    6482
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0894
_cell_measurement_theta_min      2.4442
_cell_volume                     2296.95(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23571
_diffrn_reflns_point_group_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_min         2.129
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.23(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         9037
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0505P)²+0.7334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1177
_reflns_Friedel_coverage         0.665
_reflns_Friedel_fraction_full    0.800
_reflns_Friedel_fraction_max     0.713
_reflns_number_gt                5769
_reflns_number_total             9037
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00330a2.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7244698
_shelx_shelxl_version_number     2018/3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.30556(6) 0.5000(2) 1.56049(7) 0.0536(3) Uani 1 1 d . . . . .
Co2 Co 0.00716(6) 0.4914(2) 1.26175(5) 0.0356(2) Uani 1 1 d . . . . .
N1 N 0.4071(11) 0.4727(8) 1.4722(10) 0.038(3) Uani 0.5 1 d D U P A 1
N2 N 0.4692(9) 0.4841(6) 1.3237(8) 0.040(3) Uani 0.5 1 d D U P A 1
N3 N 0.4203(8) 0.5346(7) 0.6955(8) 0.040(3) Uani 0.5 1 d D U P A 1
N4 N 0.5003(7) 0.5289(4) 0.8765(7) 0.044(3) Uani 0.5 1 d D U P A 1
C1 C 0.4963(8) 0.4162(6) 1.4814(8) 0.037(3) Uani 0.5 1 d DG U P A 1
C2 C 0.5470(10) 0.3584(8) 1.5642(7) 0.053(3) Uani 0.5 1 d G U P A 1
H2 H 0.520471 0.353744 1.626595 0.063 Uiso 0.5 1 calc R U P A 1
C3 C 0.6374(10) 0.3075(7) 1.5539(9) 0.064(4) Uani 0.5 1 d G U P A 1
H3 H 0.671378 0.268817 1.609390 0.076 Uiso 0.5 1 calc R U P A 1
C4 C 0.6771(9) 0.3145(8) 1.4607(10) 0.073(5) Uani 0.5 1 d G U P A 1
H4 H 0.737631 0.280422 1.453846 0.087 Uiso 0.5 1 calc R U P A 1
C5 C 0.6264(9) 0.3723(7) 1.3779(8) 0.057(4) Uani 0.5 1 d G U P A 1
H5 H 0.652978 0.376954 1.315508 0.069 Uiso 0.5 1 calc R U P A 1
C6 C 0.5360(8) 0.4232(5) 1.3882(6) 0.040(3) Uani 0.5 1 d DG U P A 1
C7 C 0.3932(11) 0.5122(8) 1.3767(11) 0.044(4) Uani 0.5 1 d D U P A 1
H7 H 0.338121 0.553982 1.349385 0.053 Uiso 0.5 1 calc R U P A 1
C8 C 0.4766(15) 0.5150(9) 1.2143(10) 0.052(4) Uani 0.5 1 d D U P A 1
H8A H 0.554767 0.529130 1.216408 0.062 Uiso 0.5 1 calc R U P A 1
H8B H 0.429532 0.565680 1.191892 0.062 Uiso 0.5 1 calc R U P A 1
C9 C 0.4335(13) 0.4411(11) 1.1358(11) 0.058(3) Uani 0.5 1 d D U P A 1
H9A H 0.361503 0.420699 1.145472 0.069 Uiso 0.5 1 calc R U P A 1
H9B H 0.487729 0.394015 1.153167 0.069 Uiso 0.5 1 calc R U P A 1
C10 C 0.4167(12) 0.4684(11) 1.0151(11) 0.061(4) Uani 0.5 1 d D U P A 1
H10A H 0.388366 0.419741 0.967361 0.074 Uiso 0.5 1 calc R U P A 1
H10B H 0.359622 0.513511 0.996973 0.074 Uiso 0.5 1 calc R U P A 1
C11 C 0.5268(8) 0.5008(9) 0.9932(8) 0.052(3) Uani 0.5 1 d D U P A 1
H11A H 0.557324 0.548526 1.041742 0.063 Uiso 0.5 1 calc R U P A 1
H11B H 0.583333 0.455209 1.006721 0.063 Uiso 0.5 1 calc R U P A 1
C12 C 0.5513(7) 0.5958(5) 0.8366(7) 0.038(3) Uani 0.5 1 d DG U P A 1
C13 C 0.6353(8) 0.6552(6) 0.8848(6) 0.070(4) Uani 0.5 1 d G U P A 1
H13 H 0.669933 0.653203 0.960183 0.084 Uiso 0.5 1 calc R U P A 1
C14 C 0.6675(8) 0.7177(6) 0.8202(8) 0.058(4) Uani 0.5 1 d G U P A 1
H14 H 0.723690 0.757482 0.852452 0.070 Uiso 0.5 1 calc R U P A 1
C15 C 0.6157(8) 0.7208(6) 0.7076(7) 0.066(4) Uani 0.5 1 d G U P A 1
H15 H 0.637250 0.762568 0.664367 0.079 Uiso 0.5 1 calc R U P A 1
C16 C 0.5317(7) 0.6613(6) 0.6594(5) 0.048(3) Uani 0.5 1 d G U P A 1
H16 H 0.497054 0.663374 0.584012 0.057 Uiso 0.5 1 calc R U P A 1
C17 C 0.4995(6) 0.5989(5) 0.7240(7) 0.045(3) Uani 0.5 1 d DG U P A 1
C18 C 0.4237(9) 0.4946(8) 0.7889(9) 0.045(3) Uani 0.5 1 d D U P A 1
H18 H 0.377877 0.447687 0.793652 0.054 Uiso 0.5 1 calc R U P A 1
N1' N 0.3970(11) 0.4949(8) 1.4403(10) 0.038(3) Uani 0.5 1 d D . P A 2
N2' N 0.4611(9) 0.5203(6) 1.2947(7) 0.040(3) Uani 0.5 1 d D . P A 2
N3' N 0.4040(8) 0.5000(7) 0.7260(8) 0.040(3) Uani 0.5 1 d D . P A 2
N4' N 0.4852(6) 0.4728(4) 0.9029(6) 0.044(3) Uani 0.5 1 d D . P A 2
C1' C 0.4891(8) 0.4425(6) 1.4454(8) 0.037(3) Uani 0.5 1 d DG . P A 2
C2' C 0.5416(10) 0.3814(7) 1.5232(8) 0.053(3) Uani 0.5 1 d G . P A 2
H2' H 0.514118 0.371063 1.584005 0.063 Uiso 0.5 1 calc R U P A 2
C3' C 0.6352(10) 0.3358(7) 1.5100(9) 0.064(4) Uani 0.5 1 d G . P A 2
H3' H 0.670356 0.294932 1.561998 0.076 Uiso 0.5 1 calc R U P A 2
C4' C 0.6763(9) 0.3513(8) 1.4191(10) 0.073(5) Uani 0.5 1 d G . P A 2
H4' H 0.738949 0.320766 1.410230 0.087 Uiso 0.5 1 calc R U P A 2
C5' C 0.6238(9) 0.4124(7) 1.3413(8) 0.057(4) Uani 0.5 1 d G . P A 2
H5' H 0.651304 0.422731 1.280468 0.069 Uiso 0.5 1 calc R U P A 2
C6' C 0.5302(8) 0.4580(5) 1.3545(6) 0.040(3) Uani 0.5 1 d DG . P A 2
C7' C 0.3825(11) 0.5405(8) 1.3489(11) 0.044(4) Uani 0.5 1 d D . P A 2
H7' H 0.325413 0.581432 1.324827 0.053 Uiso 0.5 1 calc R U P A 2
C8' C 0.4630(15) 0.5629(9) 1.1885(10) 0.052(4) Uani 0.5 1 d D . P A 2
H8'A H 0.539015 0.558885 1.178302 0.062 Uiso 0.5 1 calc R U P A 2
H8'B H 0.444043 0.623307 1.191118 0.062 Uiso 0.5 1 calc R U P A 2
C9' C 0.3763(11) 0.5191(8) 1.0905(12) 0.058(3) Uani 0.5 1 d D . P A 2
H9'A H 0.303747 0.514339 1.108187 0.069 Uiso 0.5 1 calc R U P A 2
H9'B H 0.364713 0.556076 1.026417 0.069 Uiso 0.5 1 calc R U P A 2
C10' C 0.4106(13) 0.4308(9) 1.0607(15) 0.061(4) Uani 0.5 1 d D . P A 2
H10C H 0.429593 0.395698 1.126713 0.074 Uiso 0.5 1 calc R U P A 2
H10D H 0.345300 0.404671 1.009108 0.074 Uiso 0.5 1 calc R U P A 2
C11' C 0.5100(10) 0.4287(8) 1.0105(9) 0.052(3) Uani 0.5 1 d D . P A 2
H11C H 0.575445 0.455806 1.060841 0.063 Uiso 0.5 1 calc R U P A 2
H11D H 0.529869 0.369283 1.001195 0.063 Uiso 0.5 1 calc R U P A 2
C12' C 0.5350(7) 0.5449(5) 0.8774(7) 0.038(3) Uani 0.5 1 d DG . P A 2
C13' C 0.6199(7) 0.5990(7) 0.9380(6) 0.070(4) Uani 0.5 1 d G . P A 2
H13B H 0.654172 0.587557 1.011959 0.084 Uiso 0.5 1 calc R U P A 2
C14' C 0.6535(8) 0.6703(6) 0.8880(8) 0.058(4) Uani 0.5 1 d G . P A 2
H14B H 0.710255 0.706522 0.928538 0.070 Uiso 0.5 1 calc R U P A 2
C15' C 0.6022(8) 0.6875(6) 0.7774(8) 0.066(4) Uani 0.5 1 d G . P A 2
H15B H 0.624693 0.735144 0.743970 0.079 Uiso 0.5 1 calc R U P A 2
C16' C 0.5173(8) 0.6333(6) 0.7168(6) 0.048(3) Uani 0.5 1 d G . P A 2
H16B H 0.483047 0.644802 0.642822 0.057 Uiso 0.5 1 calc R U P A 2
C17' C 0.4837(6) 0.5621(5) 0.7668(7) 0.045(3) Uani 0.5 1 d DG . P A 2
C18' C 0.4068(9) 0.4481(8) 0.8093(9) 0.045(3) Uani 0.5 1 d D . P A 2
H18B H 0.360371 0.399982 0.804535 0.054 Uiso 0.5 1 calc R U P A 2
S1 S 0.07970(14) 0.6863(2) 1.20562(13) 0.0438(5) Uani 1 1 d . . . . .
O1 O 0.1400(4) 0.5411(4) 1.3928(3) 0.0454(12) Uani 1 1 d . . . . .
O2 O 0.2399(4) 0.6161(4) 1.5334(4) 0.0556(15) Uani 1 1 d . . . . .
O3 O -0.0053(4) 0.8916(4) 1.6329(3) 0.0444(12) Uani 1 1 d . . . . .
O4 O -0.0993(6) 0.7768(4) 1.6669(5) 0.0795(19) Uani 1 1 d . . . . .
O5 O -0.2267(4) 0.8914(4) 1.4405(4) 0.0607(16) Uani 1 1 d . . . . .
O6 O -0.1417(6) 0.9583(5) 1.3337(5) 0.089(2) Uani 1 1 d . . . . .
O7 O 0.0241(4) 0.6031(4) 1.1742(3) 0.0433(12) Uani 1 1 d . . . . .
O8 O 0.0370(4) 0.7493(4) 1.1194(3) 0.0508(13) Uani 1 1 d . . . . .
O9 O 0.2027(4) 0.6805(4) 1.2422(4) 0.0574(14) Uani 1 1 d . . . . .
O1W O 0.1422(4) 0.4224(4) 1.2153(3) 0.0488(12) Uani 1 1 d . . . . .
H1W1 H 0.144737 0.373512 1.244177 0.073 Uiso 1 1 d R U . . .
H1W2 H 0.128457 0.413902 1.147137 0.073 Uiso 1 1 d R U . . .
O2W O 0.1357(5) 0.3699(4) 1.0012(4) 0.0752(16) Uani 1 1 d . . . . .
H2W1 H 0.082708 0.334672 0.975982 0.113 Uiso 1 1 d R U . . .
H2W2 H 0.128438 0.414722 0.962762 0.113 Uiso 1 1 d R U . . .
O3W O 0.1323(6) 0.5162(5) 0.8743(5) 0.099(2) Uani 1 1 d . . . . .
H3W1 H 0.135830 0.501465 0.811210 0.148 Uiso 1 1 d R U . . .
H3W2 H 0.071930 0.544105 0.868540 0.148 Uiso 1 1 d R U . . .
O4W O 0.0012(6) 0.6690(5) 0.8844(5) 0.104(2) Uani 1 1 d . . . . .
H4W1 H 0.014696 0.686406 0.949723 0.156 Uiso 1 1 d R U . . .
H4W2 H 0.018886 0.706346 0.843782 0.156 Uiso 1 1 d R U . . .
N5 N -0.1082(4) 0.4476(4) 1.1127(4) 0.0371(13) Uani 1 1 d . . . . .
N6 N -0.1692(5) 0.4242(4) 0.9326(4) 0.0491(15) Uani 1 1 d . . . . .
N7 N -0.1192(4) 0.5453(4) 0.3314(4) 0.0373(13) Uani 1 1 d . . . . .
N8 N -0.1948(5) 0.5767(4) 0.4698(4) 0.0505(16) Uani 1 1 d . . . . .
C37 C 0.1567(5) 0.6082(6) 1.4473(5) 0.0425(18) Uani 1 1 d . . . . .
C38 C 0.0764(5) 0.6819(6) 1.4246(5) 0.0413(18) Uani 1 1 d . . . . .
C39 C 0.0413(6) 0.7126(6) 1.5146(6) 0.047(2) Uani 1 1 d . . . . .
H39 H 0.068155 0.685945 1.582724 0.057 Uiso 1 1 calc R U . . .
C40 C -0.0326(6) 0.7817(6) 1.5045(5) 0.044(2) Uani 1 1 d . . . . .
C41 C -0.0707(5) 0.8220(5) 1.4027(5) 0.0435(17) Uani 1 1 d . . . . .
C42 C -0.0349(6) 0.7916(5) 1.3136(5) 0.0421(18) Uani 1 1 d . . . . .
H42 H -0.060175 0.819311 1.245942 0.051 Uiso 1 1 calc R U . . .
C43 C 0.0362(5) 0.7224(5) 1.3226(5) 0.0387(17) Uani 1 1 d . . . . .
C44 C -0.0505(6) 0.8188(6) 1.6112(6) 0.047(2) Uani 1 1 d . . . . .
C45 C -0.1515(6) 0.8963(7) 1.3895(6) 0.056(2) Uani 1 1 d . . . . .
C19 C -0.1829(5) 0.3795(5) 1.0956(5) 0.0354(16) Uani 1 1 d . . . . .
C29 C -0.2179(10) 0.5780(6) 0.5787(7) 0.087(3) Uani 1 1 d . . . . .
H29A H -0.183084 0.629150 0.617795 0.104 Uiso 1 1 calc R U . . .
H29B H -0.299620 0.582660 0.567891 0.104 Uiso 1 1 calc R U . . .
C20 C -0.2200(7) 0.3274(5) 1.1699(6) 0.052(2) Uani 1 1 d . . . . .
H20 H -0.192765 0.335877 1.245540 0.062 Uiso 1 1 calc R U . . .
C21 C -0.2962(10) 0.2646(7) 1.1287(8) 0.092(3) Uani 1 1 d . . . . .
H21 H -0.323618 0.230228 1.176280 0.110 Uiso 1 1 calc R U . . .
C22 C -0.3343(11) 0.2508(8) 1.0147(9) 0.118(5) Uani 1 1 d . . . . .
H22 H -0.387507 0.207613 0.988319 0.142 Uiso 1 1 calc R U . . .
C23 C -0.2963(9) 0.2983(7) 0.9414(7) 0.090(3) Uani 1 1 d . . . . .
H23 H -0.319696 0.286529 0.866293 0.108 Uiso 1 1 calc R U . . .
C24 C -0.2227(6) 0.3640(5) 0.9820(5) 0.0467(18) Uani 1 1 d . . . . .
C25 C -0.1033(6) 0.4710(5) 1.0137(5) 0.0421(19) Uani 1 1 d . . . . .
H25 H -0.058063 0.516124 1.001480 0.051 Uiso 1 1 calc R U . . .
C26 C -0.1661(10) 0.4261(6) 0.8169(6) 0.089(3) Uani 1 1 d . . . . .
H26A H -0.088936 0.412858 0.814549 0.107 Uiso 1 1 calc R U . . .
H26B H -0.215182 0.380662 0.777749 0.107 Uiso 1 1 calc R U . . .
C27 C -0.2000(7) 0.5055(6) 0.7582(5) 0.0550(19) Uani 1 1 d . . . . .
H27A H -0.158529 0.552748 0.801291 0.066 Uiso 1 1 calc R U . . .
H27B H -0.280710 0.514932 0.749538 0.066 Uiso 1 1 calc R U . . .
C28 C -0.1778(7) 0.5054(7) 0.6458(5) 0.065(2) Uani 1 1 d . . . . .
H28A H -0.096157 0.500723 0.655890 0.078 Uiso 1 1 calc R U . . .
H28B H -0.212837 0.454460 0.606480 0.078 Uiso 1 1 calc R U . . .
C30 C -0.2506(6) 0.6289(5) 0.3830(6) 0.0467(18) Uani 1 1 d . . . . .
C31 C -0.3351(7) 0.6905(7) 0.3722(7) 0.069(2) Uani 1 1 d . . . . .
H31 H -0.367423 0.702895 0.429367 0.083 Uiso 1 1 calc R U . . .
C32 C -0.3688(7) 0.7322(7) 0.2727(8) 0.076(3) Uani 1 1 d . . . . .
H32 H -0.424884 0.774400 0.262021 0.091 Uiso 1 1 calc R U . . .
C33 C -0.3202(7) 0.7124(7) 0.1870(7) 0.070(3) Uani 1 1 d . . . . .
H33 H -0.345190 0.741859 0.120579 0.083 Uiso 1 1 calc R U . . .
C34 C -0.2368(6) 0.6510(6) 0.1977(6) 0.055(2) Uani 1 1 d . . . . .
H34 H -0.205024 0.638547 0.140201 0.066 Uiso 1 1 calc R U . . .
C35 C -0.2023(5) 0.6086(5) 0.2969(5) 0.0397(17) Uani 1 1 d . . . . .
C36 C -0.1191(6) 0.5293(5) 0.4348(5) 0.0430(17) Uani 1 1 d . . . . .
H36 H -0.071232 0.489070 0.478891 0.052 Uiso 1 1 calc R U . . .
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'
S S 0.1246 0.1234 '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
N1 Co1 O5 101.5(4) . 2_548 ?
N1 Co1 N3 98.3(5) . 1_556 ?
O5 Co1 N3 118.6(3) 2_548 1_556 ?
N1 Co1 O2 113.4(4) . . ?
O5 Co1 O2 128.3(2) 2_548 . ?
N3 Co1 O2 93.4(3) 1_556 . ?
N1 Co1 N3' 106.9(5) . 1_556 ?
O5 Co1 N3' 98.9(3) 2_548 1_556 ?
N3 Co1 N3' 20.0(3) 1_556 1_556 ?
O2 Co1 N3' 105.5(3) . 1_556 ?
O5 Co1 N1' 108.6(4) 2_548 . ?
O2 Co1 N1' 100.3(4) . . ?
N3' Co1 N1' 116.2(4) 1_556 . ?
O3 Co2 O7 171.55(17) 2_548 . ?
O3 Co2 O1 84.89(19) 2_548 . ?
O7 Co2 O1 86.86(18) . . ?
O3 Co2 N5 102.1(2) 2_548 . ?
O7 Co2 N5 86.32(18) . . ?
O1 Co2 N5 170.21(18) . . ?
O3 Co2 N7 84.0(2) 2_548 1_556 ?
O7 Co2 N7 94.37(19) . 1_556 ?
O1 Co2 N7 91.10(18) . 1_556 ?
N5 Co2 N7 96.41(19) . 1_556 ?
O3 Co2 O1W 86.70(18) 2_548 . ?
O7 Co2 O1W 94.44(17) . . ?
O1 Co2 O1W 85.21(17) . . ?
N5 Co2 O1W 88.32(18) . . ?
N7 Co2 O1W 170.25(19) 1_556 . ?
C7 N1 C1 106.1(9) . . ?
C7 N1 Co1 118.8(9) . . ?
C1 N1 Co1 135.1(8) . . ?
C7 N2 C6 107.9(8) . . ?
C7 N2 C8 125.1(11) . . ?
C6 N2 C8 126.9(11) . . ?
C18 N3 C17 105.1(8) . . ?
C18 N3 Co1 119.1(7) . 1_554 ?
C17 N3 Co1 135.6(7) . 1_554 ?
C18 N4 C12 106.3(8) . . ?
C18 N4 C11 127.8(10) . . ?
C12 N4 C11 125.9(9) . . ?
N1 C1 C2 131.0(8) . . ?
N1 C1 C6 109.0(8) . . ?
C2 C1 C6 120.0 . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
N2 C6 C5 134.4(7) . . ?
N2 C6 C1 105.6(7) . . ?
C5 C6 C1 120.0 . . ?
N1 C7 N2 111.3(9) . . ?
N2 C8 C9 105.2(7) . . ?
C8 C9 C10 111.4(12) . . ?
C11 C10 C9 112.4(10) . . ?
N4 C11 C10 108.1(8) . . ?
N4 C12 C13 134.1(7) . . ?
N4 C12 C17 105.9(7) . . ?
C13 C12 C17 120.0 . . ?
C12 C13 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
N3 C17 C16 130.4(7) . . ?
N3 C17 C12 109.6(7) . . ?
C16 C17 C12 120.0 . . ?
N3 C18 N4 113.0(9) . . ?
C7' N1' C1' 105.9(9) . . ?
C7' N1' Co1 129.2(8) . . ?
C1' N1' Co1 124.9(8) . . ?
C7' N2' C6' 107.5(8) . . ?
C7' N2' C8' 122.1(11) . . ?
C6' N2' C8' 130.4(11) . . ?
C18' N3' C17' 105.7(8) . . ?
C18' N4' C12' 106.4(8) . . ?
C18' N4' C11' 126.0(10) . . ?
C12' N4' C11' 127.5(10) . . ?
N1' C1' C2' 130.7(8) . . ?
N1' C1' C6' 109.3(8) . . ?
C2' C1' C6' 120.0 . . ?
C3' C2' C1' 120.0 . . ?
C4' C3' C2' 120.0 . . ?
C3' C4' C5' 120.0 . . ?
C4' C5' C6' 120.0 . . ?
N2' C6' C5' 134.2(7) . . ?
N2' C6' C1' 105.8(8) . . ?
C5' C6' C1' 120.0 . . ?
N1' C7' N2' 111.6(9) . . ?
N2' C8' C9' 110.2(8) . . ?
C10' C9' C8' 115.0(13) . . ?
C11' C10' C9' 115.6(10) . . ?
N4' C11' C10' 112.7(9) . . ?
N4' C12' C13' 133.2(7) . . ?
N4' C12' C17' 106.8(7) . . ?
C13' C12' C17' 120.0 . . ?
C14' C13' C12' 120.0 . . ?
C13' C14' C15' 120.0 . . ?
C16' C15' C14' 120.0 . . ?
C17' C16' C15' 120.0 . . ?
N3' C17' C16' 131.2(7) . . ?
N3' C17' C12' 108.8(7) . . ?
C16' C17' C12' 120.0 . . ?
N3' C18' N4' 112.3(9) . . ?
O9 S1 O8 114.3(3) . . ?
O9 S1 O7 113.2(3) . . ?
O8 S1 O7 110.4(3) . . ?
O9 S1 C43 105.6(3) . . ?
O8 S1 C43 106.3(3) . . ?
O7 S1 C43 106.4(3) . . ?
C37 O1 Co2 135.8(5) . . ?
C37 O2 Co1 104.6(5) . . ?
C44 O3 Co2 138.1(4) . 2_558 ?
C45 O5 Co1 111.8(6) . 2_558 ?
S1 O7 Co2 133.9(3) . . ?
C25 N5 C19 105.2(5) . . ?
C25 N5 Co2 124.0(5) . . ?
C19 N5 Co2 129.4(4) . . ?
C25 N6 C24 106.5(5) . . ?
C25 N6 C26 125.3(7) . . ?
C24 N6 C26 127.2(6) . . ?
C36 N7 C35 104.3(5) . . ?
C36 N7 Co2 121.4(4) . 1_554 ?
C35 N7 Co2 133.7(4) . 1_554 ?
C36 N8 C30 107.2(5) . . ?
C36 N8 C29 129.3(7) . . ?
C30 N8 C29 123.5(6) . . ?
O1 C37 O2 121.9(7) . . ?
O1 C37 C38 123.0(6) . . ?
O2 C37 C38 114.9(7) . . ?
C43 C38 C39 119.0(7) . . ?
C43 C38 C37 125.0(6) . . ?
C39 C38 C37 116.0(6) . . ?
C40 C39 C38 121.6(7) . . ?
C39 C40 C41 118.7(6) . . ?
C39 C40 C44 117.0(6) . . ?
C41 C40 C44 123.4(7) . . ?
C42 C41 C40 119.5(7) . . ?
C42 C41 C45 120.7(7) . . ?
C40 C41 C45 119.7(6) . . ?
C43 C42 C41 122.0(6) . . ?
C42 C43 C38 119.2(6) . . ?
C42 C43 S1 120.1(5) . . ?
C38 C43 S1 120.7(6) . . ?
O4 C44 O3 127.4(7) . . ?
O4 C44 C40 120.6(7) . . ?
O3 C44 C40 111.9(6) . . ?
O6 C45 O5 122.9(9) . . ?
O6 C45 C41 120.8(7) . . ?
O5 C45 C41 116.3(8) . . ?
N5 C19 C20 131.3(6) . . ?
N5 C19 C24 108.9(6) . . ?
C20 C19 C24 119.8(7) . . ?
C28 C29 N8 115.1(7) . . ?
C21 C20 C19 118.2(7) . . ?
C20 C21 C22 120.5(8) . . ?
C23 C22 C21 122.4(9) . . ?
C24 C23 C22 117.5(8) . . ?
C23 C24 N6 132.9(7) . . ?
C23 C24 C19 121.5(7) . . ?
N6 C24 C19 105.6(6) . . ?
N5 C25 N6 113.8(6) . . ?
C27 C26 N6 116.5(7) . . ?
C26 C27 C28 112.4(7) . . ?
C29 C28 C27 116.0(7) . . ?
N8 C30 C31 132.5(6) . . ?
N8 C30 C35 105.1(6) . . ?
C31 C30 C35 122.3(7) . . ?
C32 C31 C30 116.6(7) . . ?
C31 C32 C33 121.2(8) . . ?
C34 C33 C32 122.2(8) . . ?
C35 C34 C33 117.3(7) . . ?
C34 C35 N7 129.8(6) . . ?
C34 C35 C30 120.4(7) . . ?
N7 C35 C30 109.8(6) . . ?
N7 C36 N8 113.6(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 N1 1.921(12) . ?
Co1 O5 1.941(6) 2_548 ?
Co1 N3 1.962(10) 1_556 ?
Co1 O2 1.967(6) . ?
Co1 N3' 2.106(9) 1_556 ?
Co1 N1' 2.110(12) . ?
Co2 O3 2.046(5) 2_548 ?
Co2 O7 2.097(5) . ?
Co2 O1 2.119(5) . ?
Co2 N5 2.130(5) . ?
Co2 N7 2.138(5) 1_556 ?
Co2 O1W 2.172(4) . ?
N1 C7 1.321(11) . ?
N1 C1 1.377(10) . ?
N2 C7 1.352(11) . ?
N2 C6 1.364(10) . ?
N2 C8 1.486(11) . ?
N3 C18 1.323(10) . ?
N3 C17 1.367(10) . ?
N4 C18 1.348(10) . ?
N4 C12 1.375(10) . ?
N4 C11 1.483(10) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C8 C9 1.51(2) . ?
C9 C10 1.539(11) . ?
C10 C11 1.526(11) . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
N1' C7' 1.325(11) . ?
N1' C1' 1.373(10) . ?
N2' C7' 1.354(11) . ?
N2' C6' 1.368(10) . ?
N2' C8' 1.500(11) . ?
N3' C18' 1.317(10) . ?
N3' C17' 1.367(10) . ?
N4' C18' 1.356(10) . ?
N4' C12' 1.354(9) . ?
N4' C11' 1.477(10) . ?
C1' C2' 1.3900 . ?
C1' C6' 1.3900 . ?
C2' C3' 1.3900 . ?
C3' C4' 1.3900 . ?
C4' C5' 1.3900 . ?
C5' C6' 1.3900 . ?
C8' C9' 1.548(19) . ?
C9' C10' 1.512(12) . ?
C10' C11' 1.509(11) . ?
C12' C13' 1.3900 . ?
C12' C17' 1.3900 . ?
C13' C14' 1.3900 . ?
C14' C15' 1.3900 . ?
C15' C16' 1.3900 . ?
C16' C17' 1.3900 . ?
S1 O9 1.445(5) . ?
S1 O8 1.451(5) . ?
S1 O7 1.465(5) . ?
S1 C43 1.786(6) . ?
O1 C37 1.236(8) . ?
O2 C37 1.274(8) . ?
O3 C44 1.257(9) . ?
O4 C44 1.224(9) . ?
O5 C45 1.255(8) . ?
O6 C45 1.218(10) . ?
N5 C25 1.316(7) . ?
N5 C19 1.374(8) . ?
N6 C25 1.333(8) . ?
N6 C24 1.381(9) . ?
N6 C26 1.469(8) . ?
N7 C36 1.326(7) . ?
N7 C35 1.394(8) . ?
N8 C36 1.345(8) . ?
N8 C30 1.382(9) . ?
N8 C29 1.474(8) . ?
C37 C38 1.483(10) . ?
C38 C43 1.396(9) . ?
C38 C39 1.399(9) . ?
C39 C40 1.385(9) . ?
C40 C41 1.389(10) . ?
C40 C44 1.532(9) . ?
C41 C42 1.393(9) . ?
C41 C45 1.498(11) . ?
C42 C43 1.367(9) . ?
C19 C20 1.402(9) . ?
C19 C24 1.403(8) . ?
C29 C28 1.416(12) . ?
C20 C21 1.351(12) . ?
C21 C22 1.401(14) . ?
C22 C23 1.358(13) . ?
C23 C24 1.364(11) . ?
C26 C27 1.441(11) . ?
C27 C28 1.512(8) . ?
C30 C31 1.386(11) . ?
C30 C35 1.403(8) . ?
C31 C32 1.373(11) . ?
C32 C33 1.398(11) . ?
C33 C34 1.374(11) . ?
C34 C35 1.375(9) . ?
