#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:50:08 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263762 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/65/7706576.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_7706576
loop_
_publ_author_name
'Han, Zhen'
'Fu, Yaomei'
'Zhang, Yingchao'
'Zhang, Xiao'
'Meng, Xing'
'Zhou, Ziyan'
'Su, Zhongmin'
_publ_section_title
;
 Metal-organic framework (MOF) composite materials for photocatalytic
 CO₂ reduction under visible light.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3186
_journal_page_last               3192
_journal_paper_doi               10.1039/d1dt00128k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C66 H32 Co2 N12 O12'
_chemical_formula_sum            'C66 H32 Co2 N12 O12'
_chemical_formula_weight         1302.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-03-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-29 deposited with the CCDC.	2021-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 100.110(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   15.311(5)
_cell_length_b                   13.056(5)
_cell_length_c                   34.460(5)
_cell_measurement_reflns_used    18477
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.74
_cell_volume                     6782(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18465
_diffrn_reflns_point_group_measured_fraction_full 0.717
_diffrn_reflns_point_group_measured_fraction_max 0.717
_diffrn_reflns_theta_full        24.771
_diffrn_reflns_theta_max         24.771
_diffrn_reflns_theta_min         2.064
_exptl_absorpt_coefficient_mu    0.556
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2648
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.484(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         8343
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0848P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1236
_reflns_Friedel_coverage         0.452
_reflns_Friedel_fraction_full    0.447
_reflns_Friedel_fraction_max     0.447
_reflns_number_gt                7548
_reflns_number_total             8343
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00128k2.cif
_cod_data_source_block           2a
_cod_depositor_comments          'Adding full bibliography for 7706576.cif.'
_cod_database_code               7706576
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.516(19)
 0.484(19)
2. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
3. Others
 Fixed Uiso: H2(0.033) H4(0.04) H28(0.063) H30(0.051) H31(0.041) H35(0.052)
 H36(0.049) H37(0.05) H41(0.044) H44(0.057) H45(0.062) H53(0.042) H55(0.058)
 H56(0.088) H59(0.062) H61(0.08) H62(0.057) H68(0.079) H71(0.061) H79(0.089)
 H80(0.101) H81(0.089) H82(0.088) H83(0.105) H85(0.104) H86(0.086) H87(0.148)
 H89(0.15) H92(0.161) H99(0.168)
 Fixed X: H2(1.053901) H4(1.0514) H28(0.435999) H30(0.671101) H31(1.2415)
 H35(0.7453) H36(0.3762) H37(1.0434) H41(0.864201) H44(0.9787) H45(0.681301)
 H53(0.7298) H55(1.0371) H56(0.474299) H59(0.7224) H61(0.7332) H62(0.9853)
 H68(0.4175) H71(0.9031) H79(0.667001) H80(0.851301) H81(0.9106) H82(0.770499)
 H83(0.820601) H85(0.8836) H86(0.7088) H87(0.5634) H89(0.6308) H92(0.616301)
 H99(0.5731)
 Fixed Y: H2(-0.026001) H4(0.2036) H28(-0.0022) H30(-0.0902) H31(-0.0123)
 H35(0.245399) H36(0.0847) H37(0.2401) H41(-0.0414) H44(0.5763) H45(0.165601)
 H53(-0.005401) H55(0.475999) H56(0.2665) H59(-0.000601) H61(0.2593)
 H62(0.332399) H68(0.3469) H71(-0.2305) H79(0.195701) H80(1.044499) H81(1.002)
 H82(0.5204) H83(1.2152) H85(1.174399) H86(0.4453) H87(-0.5358) H89(-0.4842)
 H92(-0.654799) H99(-0.7095)
 Fixed Z: H2(0.5478) H4(0.468801) H28(0.131701) H30(0.4609) H31(0.479799)
 H35(0.4553) H36(0.0755) H37(1.0073) H41(0.5924) H44(1.0234) H45(0.3985)
 H53(0.5151) H55(1.0758) H56(0.1865) H59(0.678301) H61(0.745) H62(0.953)
 H68(0.128701) H71(0.6867) H79(0.6866) H80(0.8335) H81(0.949699) H82(0.6899)
 H83(0.8434) H85(0.956699) H86(0.6315) H87(0.276699) H89(0.3887) H92(0.3969)
 H99(0.2897)
4.a Tetrahedral OH refined with riding coordinates:
 O48(H48)
4.b Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
CoO1 Co 0.81901(4) 0.19970(5) 0.54427(2) 0.02699(18) Uani 1 1 d . . . . .
Co2 Co 0.60587(4) 0.24054(5) 0.59877(2) 0.02942(19) Uani 1 1 d . . . . .
O3 O 0.9302(3) 0.2275(3) 0.51042(15) 0.0444(12) Uani 1 1 d . . . . .
O4 O 0.9924(3) -0.2849(3) 0.63291(14) 0.0461(12) Uani 1 1 d . . . . .
N2 N 1.0420(3) 0.3452(3) 1.04747(16) 0.0354(11) Uani 1 1 d . . . . .
O6 O 1.2723(3) 0.1338(4) 0.43615(18) 0.0651(15) Uani 1 1 d . . . . .
H6 H 1.292379 0.174174 0.421768 0.098 Uiso 1 1 calc GR . . . .
O7 O 1.0004(3) -0.1533(3) 0.59489(14) 0.0497(11) Uani 1 1 d . . . . .
O8 O 0.9214(3) 0.0907(3) 0.54677(14) 0.0447(11) Uani 1 1 d . . . . .
N5 N 0.7474(3) 0.1285(3) 0.49175(15) 0.0339(11) Uani 1 1 d . . . . .
O10 O 1.1675(3) -0.1638(3) 0.56591(13) 0.0389(10) Uani 1 1 d . . . . .
C1 C 1.1558(3) -0.0311(4) 0.51736(17) 0.0282(12) Uani 1 1 d . . . . .
N10 N 0.3879(4) 0.2241(4) 0.09619(16) 0.0395(12) Uani 1 1 d . . . . .
C13 C 1.0406(4) 0.0981(4) 0.51098(17) 0.0305(12) Uani 1 1 d . . . . .
C2 C 1.0792(3) 0.0070(4) 0.52863(16) 0.0278(12) Uani 1 1 d . . . . .
H2 H 1.053902 -0.026001 0.547800 0.033 Uiso 1 1 d . . . . .
O12 O 0.6679(3) 0.1117(3) 0.62214(12) 0.0423(10) Uani 1 1 d . . . . .
C4 C 1.0784(4) 0.1457(4) 0.48152(18) 0.0347(13) Uani 1 1 d . . . . .
H4 H 1.051399 0.203600 0.468801 0.040 Uiso 1 1 d . . . . .
N17 N 0.8673(4) 0.5240(4) 0.84186(16) 0.0498(14) Uani 1 1 d . . . . .
C3 C 1.1548(4) 0.1072(4) 0.47049(17) 0.0323(13) Uani 1 1 d . . . . .
O9 O 1.1554(4) 0.2348(4) 0.42216(17) 0.0642(15) Uani 1 1 d . . . . .
O15 O 0.7560(3) 0.1066(3) 0.57793(13) 0.0418(10) Uani 1 1 d . . . . .
N21 N 0.8931(4) 0.6723(4) 0.88197(16) 0.0480(14) Uani 1 1 d . . . . .
C112 C 0.6669(4) 0.0268(5) 0.42176(18) 0.0393(14) Uani 1 1 d . . . . .
C6 C 0.9768(4) 0.4698(4) 0.98142(19) 0.0388(14) Uani 1 1 d . . . . .
C5 C 0.7832(4) -0.0099(4) 0.63137(17) 0.0361(13) Uani 1 1 d . . . . .
O5 O 1.2608(3) -0.1661(3) 0.52332(12) 0.0373(10) Uani 1 1 d . . . . .
C7 C 0.9663(4) -0.1988(5) 0.6203(2) 0.0387(15) Uani 1 1 d . . . . .
C27 C 0.8941(4) -0.1434(4) 0.63670(18) 0.0349(13) Uani 1 1 d . . . . .
C28 C 0.4337(5) 0.0699(5) 0.1318(2) 0.0502(17) Uani 1 1 d . . . . .
H28 H 0.435999 -0.002200 0.131701 0.063 Uiso 1 1 d . . . . .
C29 C 0.8927(5) 0.5699(5) 0.87618(19) 0.0443(15) Uani 1 1 d . . . . .
C30 C 0.6830(5) -0.0219(5) 0.45846(19) 0.0430(15) Uani 1 1 d . . . . .
H30 H 0.671101 -0.090200 0.460900 0.051 Uiso 1 1 d . . . . .
C31 C 1.1929(4) 0.0168(4) 0.48848(18) 0.0328(13) Uani 1 1 d . . . . .
H31 H 1.241501 -0.012300 0.479799 0.041 Uiso 1 1 d . . . . .
C32 C 0.7328(4) 0.0757(4) 0.60879(17) 0.0316(13) Uani 1 1 d . . . . .
N7 N 0.5810(5) -0.1597(4) 0.32021(17) 0.0526(15) Uani 1 1 d . . . . .
N8 N 0.5360(5) -0.1753(4) 0.25109(17) 0.0590(17) Uani 1 1 d . . . . .
C35 C 0.7303(5) 0.1758(5) 0.45674(19) 0.0416(15) Uani 1 1 d . . . . .
H35 H 0.745300 0.245399 0.455300 0.052 Uiso 1 1 d . . . . .
C36 C 0.3966(5) 0.1225(5) 0.09897(19) 0.0420(15) Uani 1 1 d . . . . .
H36 H 0.376200 0.084700 0.075500 0.049 Uiso 1 1 d . . . . .
C37 C 1.0277(5) 0.3076(4) 1.0108(2) 0.0435(16) Uani 1 1 d . . . . .
H37 H 1.043400 0.240100 1.007301 0.050 Uiso 1 1 d . . . . .
C38 C 0.9251(4) 0.5030(5) 0.9106(2) 0.0449(15) Uani 1 1 d . . . . .
C39 C 0.9603(4) 0.1413(4) 0.52345(18) 0.0333(13) Uani 1 1 d . . . . .
C40 C 0.4649(6) 0.1219(5) 0.1660(2) 0.0557(19) Uani 1 1 d . . . . .
C41 C 0.8487(4) -0.0622(4) 0.61595(19) 0.0387(14) Uani 1 1 d . . . . .
H41 H 0.864201 -0.041400 0.592400 0.044 Uiso 1 1 d . . . . .
C42 C 1.1969(4) -0.1284(4) 0.53711(16) 0.0280(12) Uani 1 1 d . . . . .
N6 N 0.5571(4) -0.0110(4) 0.28030(16) 0.0515(15) Uani 1 1 d . . . . .
C44 C 0.9911(5) 0.5086(5) 1.01894(19) 0.0466(16) Uani 1 1 d . . . . .
H44 H 0.978700 0.576300 1.023399 0.057 Uiso 1 1 d . . . . .
C45 C 0.6923(5) 0.1295(5) 0.4225(2) 0.0482(17) Uani 1 1 d . . . . .
H45 H 0.681301 0.165601 0.398500 0.062 Uiso 1 1 d . . . . .
C46 C 0.5063(6) -0.0286(6) 0.2096(2) 0.059(2) Uani 1 1 d . . . . .
C47 C 0.6314(5) -0.0301(5) 0.3860(2) 0.0436(15) Uani 1 1 d . . . . .
O48 O 0.8275(6) -0.2268(5) 0.74276(18) 0.099(2) Uani 1 1 d . . . . .
H48 H 0.820896 -0.234163 0.765708 0.148 Uiso 1 1 calc R . . . .
C49 C 0.5848(6) -0.3757(6) 0.3241(3) 0.065(2) Uani 1 1 d . . . . .
N4 N 0.6752(4) 0.3128(4) 0.65257(16) 0.0450(13) Uani 1 1 d . . . . .
C51 C 0.5795(5) -0.0573(5) 0.31513(19) 0.0444(15) Uani 1 1 d . . . . .
C52 C 0.4999(5) 0.0725(5) 0.2041(2) 0.0539(18) Uani 1 1 d . . . . .
C53 C 0.7212(4) 0.0296(4) 0.49119(17) 0.0363(14) Uani 1 1 d . . . . .
H53 H 0.729800 -0.005401 0.515100 0.042 Uiso 1 1 d . . . . .
C54 C 0.9433(4) 0.5355(5) 0.9469(2) 0.0433(15) Uani 1 1 d . . . . .
C55 C 1.0246(5) 0.4477(5) 1.05125(19) 0.0466(16) Uani 1 1 d . . . . .
H55 H 1.037100 0.475999 1.075800 0.058 Uiso 1 1 d . . . . .
C56 C 0.4584(7) 0.2294(5) 0.1635(2) 0.076(3) Uani 1 1 d . . . . .
H56 H 0.474299 0.266500 0.186500 0.088 Uiso 1 1 d . . . . .
C57 C 0.8642(6) 0.7263(5) 0.8495(2) 0.0494(17) Uani 1 1 d . . . . .
N1 N 0.8380(5) 0.6878(4) 0.81352(18) 0.0609(17) Uani 1 1 d . . . . .
C59 C 0.7649(5) -0.0373(6) 0.6686(2) 0.057(2) Uani 1 1 d . . . . .
H59 H 0.722400 -0.000601 0.678301 0.062 Uiso 1 1 d . . . . .
C60 C 1.1936(4) 0.1645(4) 0.4411(2) 0.0425(15) Uani 1 1 d . . . . .
C61 C 0.7254(7) 0.3004(7) 0.7230(2) 0.068(2) Uani 1 1 d . . . . .
H61 H 0.733200 0.259300 0.745000 0.080 Uiso 1 1 d . . . . .
C62 C 0.9958(5) 0.3645(5) 0.97770(19) 0.0465(16) Uani 1 1 d . . . . .
H62 H 0.985300 0.332399 0.953000 0.057 Uiso 1 1 d . . . . .
C63 C 0.5341(5) -0.0722(5) 0.2491(2) 0.0521(18) Uani 1 1 d . . . . .
C64 C 0.5585(6) -0.2134(5) 0.2875(2) 0.0526(19) Uani 1 1 d . . . . .
C65 C 0.8121(6) -0.1173(6) 0.6899(2) 0.062(2) Uani 1 1 d . . . . .
C66 C 0.7942(6) 0.4441(7) 0.7645(2) 0.069(2) Uani 1 1 d . . . . .
C67 C 0.5615(6) -0.3294(6) 0.2908(2) 0.061(2) Uani 1 1 d . . . . .
C68 C 0.4210(6) 0.2746(5) 0.1288(2) 0.064(2) Uani 1 1 d . . . . .
H68 H 0.417500 0.346900 0.128701 0.079 Uiso 1 1 d . . . . .
C69 C 0.8793(6) 1.0027(6) 0.8898(3) 0.067(2) Uani 1 1 d . . . . .
C70 C 0.8383(6) 0.5851(5) 0.8107(2) 0.0546(19) Uani 1 1 d . . . . .
C71 C 0.8755(5) -0.1731(5) 0.6736(2) 0.0513(17) Uani 1 1 d . . . . .
H71 H 0.903100 -0.230500 0.686700 0.061 Uiso 1 1 d . . . . .
C72 C 0.7556(6) 0.3989(6) 0.7251(2) 0.059(2) Uani 1 1 d . . . . .
C73 C 0.6080(5) 0.0090(5) 0.3497(2) 0.0491(16) Uani 1 1 d . . . . .
N3 N 0.8500(6) 1.2125(5) 0.9020(3) 0.081(2) Uani 1 1 d . . . . .
N9 N 0.6091(9) -0.6979(6) 0.3449(3) 0.120(4) Uani 1 1 d . . . . .
C76 C 0.8846(6) 0.8880(6) 0.8843(2) 0.062(2) Uani 1 1 d . . . . .
C77 C 0.5895(6) -0.4878(6) 0.3304(3) 0.068(2) Uani 1 1 d . . . . .
C78 C 0.8073(6) 0.5442(7) 0.7719(2) 0.069(2) Uani 1 1 d . . . . .
C79 C 0.6850(7) 0.2621(6) 0.6869(3) 0.074(3) Uani 1 1 d . . . . .
H79 H 0.667001 0.195701 0.686600 0.089 Uiso 1 1 d . . . . .
C80 C 0.8538(8) 1.0694(6) 0.8586(3) 0.078(3) Uani 1 1 d . . . . .
H80 H 0.851301 1.044498 0.833500 0.101 Uiso 1 1 d . . . . .
C81 C 0.8929(6) 1.0433(6) 0.9280(3) 0.072(2) Uani 1 1 d . . . . .
H81 H 0.910600 1.001999 0.949699 0.089 Uiso 1 1 d . . . . .
C82 C 0.7470(7) 0.4529(6) 0.6894(3) 0.076(3) Uani 1 1 d . . . . .
H82 H 0.770499 0.520400 0.689900 0.088 Uiso 1 1 d . . . . .
C83 C 0.8390(8) 1.1728(7) 0.8656(3) 0.087(3) Uani 1 1 d . . . . .
H83 H 0.820601 1.215200 0.843400 0.105 Uiso 1 1 d . . . . .
C84 C 0.7969(7) -0.1417(8) 0.7303(3) 0.094(4) Uani 1 1 d . . . . .
C85 C 0.8766(7) 1.1454(7) 0.9320(3) 0.081(3) Uani 1 1 d . . . . .
H85 H 0.883600 1.174400 0.956699 0.104 Uiso 1 1 d . . . . .
C86 C 0.7089(7) 0.4076(6) 0.6552(2) 0.068(2) Uani 1 1 d . . . . .
H86 H 0.708800 0.445300 0.631500 0.086 Uiso 1 1 d . . . . .
C87 C 0.5797(11) -0.5585(7) 0.3017(3) 0.120(5) Uani 1 1 d . . . . .
H87 H 0.563400 -0.535800 0.276699 0.148 Uiso 1 1 d . . . . .
C88 C 0.8596(7) 0.8391(5) 0.8521(3) 0.064(2) Uani 1 1 d . . . . .
C89 C 0.6087(12) -0.5249(7) 0.3675(3) 0.131(6) Uani 1 1 d . . . . .
H89 H 0.630800 -0.484200 0.388700 0.150 Uiso 1 1 d . . . . .
O2 O 0.7643(10) -0.0820(8) 0.7498(3) 0.205(7) Uani 1 1 d . . . . .
C92 C 0.6163(13) -0.6304(8) 0.3734(4) 0.147(7) Uani 1 1 d . . . . .
H92 H 0.616301 -0.654799 0.396900 0.161 Uiso 1 1 d . . . . .
C99 C 0.5869(13) -0.6625(8) 0.3092(4) 0.143(6) Uani 1 1 d . . . . .
H99 H 0.573100 -0.709500 0.289700 0.168 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'
Co Co 0.3494 0.9721 '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'
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
O3 CoO1 C39 30.20(17) . . ?
O8 CoO1 O3 60.40(15) . . ?
O8 CoO1 N5 90.48(18) . . ?
O8 CoO1 N10 91.5(2) . 4 ?
O8 CoO1 C39 30.22(17) . . ?
N5 CoO1 O3 87.37(19) . . ?
N5 CoO1 C39 88.07(19) . . ?
N10 CoO1 O3 92.9(2) 4 . ?
N10 CoO1 N5 177.89(19) 4 . ?
N10 CoO1 C39 93.3(2) 4 . ?
O15 CoO1 O3 150.06(16) . . ?
O15 CoO1 O8 89.83(17) . . ?
O15 CoO1 N5 89.93(19) . . ?
O15 CoO1 N10 90.8(2) . 4 ?
O15 CoO1 O5 119.56(16) . 3_455 ?
O15 CoO1 C39 119.93(18) . . ?
O5 CoO1 O3 90.08(15) 3_455 . ?
O5 CoO1 O8 150.47(17) 3_455 . ?
O5 CoO1 N5 86.95(18) 3_455 . ?
O5 CoO1 N10 90.96(19) 3_455 4 ?
O5 CoO1 C39 120.25(18) 3_455 . ?
O4 Co2 C7 29.62(18) 3_455 3_455 ?
N2 Co2 O4 93.99(19) 4_454 3_455 ?
N2 Co2 C7 96.8(2) 4_454 3_455 ?
N2 Co2 N4 174.6(2) 4_454 . ?
O7 Co2 O4 59.14(16) 3_455 3_455 ?
O7 Co2 N2 93.24(19) 3_455 4_454 ?
O7 Co2 C7 29.73(18) 3_455 3_455 ?
O7 Co2 N4 91.3(2) 3_455 . ?
O10 Co2 O4 147.90(15) 3_455 3_455 ?
O10 Co2 N2 92.88(19) 3_455 4_454 ?
O10 Co2 O7 89.19(17) 3_455 3_455 ?
O10 Co2 O12 120.09(17) 3_455 . ?
O10 Co2 C7 118.35(19) 3_455 3_455 ?
O10 Co2 N4 90.20(19) 3_455 . ?
O12 Co2 O4 91.18(16) . 3_455 ?
O12 Co2 N2 90.48(18) . 4_454 ?
O12 Co2 O7 150.27(18) . 3_455 ?
O12 Co2 C7 120.54(19) . 3_455 ?
O12 Co2 N4 84.10(19) . . ?
N4 Co2 O4 85.7(2) . 3_455 ?
N4 Co2 C7 85.7(2) . 3_455 ?
C39 O3 CoO1 86.2(3) . . ?
C7 O4 Co2 85.2(4) . 3_545 ?
C37 N2 Co2 123.7(4) . 4 ?
C37 N2 C55 116.4(5) . . ?
C55 N2 Co2 119.4(4) . 4 ?
C7 O7 Co2 93.0(3) . 3_545 ?
C39 O8 CoO1 92.9(3) . . ?
C35 N5 CoO1 123.2(4) . . ?
C35 N5 C53 114.7(5) . . ?
C53 N5 CoO1 122.0(4) . . ?
C42 O10 Co2 160.1(4) . 3_545 ?
C2 C1 C42 118.4(5) . . ?
C31 C1 C2 120.9(5) . . ?
C31 C1 C42 120.7(5) . . ?
C36 N10 CoO1 123.2(4) . 4_454 ?
C68 N10 CoO1 122.2(4) . 4_454 ?
C68 N10 C36 114.5(5) . . ?
C2 C13 C39 120.0(5) . . ?
C4 C13 C2 119.3(5) . . ?
C4 C13 C39 120.7(5) . . ?
C1 C2 C13 119.3(5) . . ?
C32 O12 Co2 120.7(4) . . ?
C3 C4 C13 121.0(5) . . ?
C29 N17 C70 116.5(6) . . ?
C4 C3 C31 119.1(5) . . ?
C4 C3 C60 117.9(5) . . ?
C31 C3 C60 123.0(5) . . ?
C32 O15 CoO1 156.1(4) . . ?
C57 N21 C29 114.1(6) . . ?
C30 C112 C47 120.9(6) . . ?
C45 C112 C30 114.5(6) . . ?
C45 C112 C47 124.5(6) . . ?
C44 C6 C54 121.2(5) . . ?
C44 C6 C62 116.3(6) . . ?
C62 C6 C54 122.5(6) . . ?
C41 C5 C32 120.5(5) . . ?
C41 C5 C59 119.7(5) . . ?
C59 C5 C32 119.8(5) . . ?
C42 O5 CoO1 121.4(3) . 3_545 ?
O4 C7 Co2 65.2(3) . 3_545 ?
O4 C7 O7 121.8(5) . . ?
O4 C7 C27 120.9(6) . . ?
O7 C7 Co2 57.3(3) . 3_545 ?
O7 C7 C27 117.3(5) . . ?
C27 C7 Co2 168.0(5) . 3_545 ?
C41 C27 C7 120.2(5) . . ?
C41 C27 C71 120.8(6) . . ?
C71 C27 C7 118.9(5) . . ?
C36 C28 C40 119.8(6) . . ?
N17 C29 N21 125.0(6) . . ?
N17 C29 C38 116.8(6) . . ?
N21 C29 C38 118.1(6) . . ?
C53 C30 C112 120.7(5) . . ?
C1 C31 C3 120.4(5) . . ?
O12 C32 C5 117.3(5) . . ?
O15 C32 O12 123.6(5) . . ?
O15 C32 C5 119.1(5) . . ?
C64 N7 C51 114.9(5) . . ?
C64 N8 C63 114.7(6) . . ?
N5 C35 C45 124.1(6) . . ?
N10 C36 C28 125.7(6) . . ?
N2 C37 C62 124.0(5) . . ?
C54 C38 C29 124.0(6) . . ?
O3 C39 CoO1 63.5(3) . . ?
O3 C39 C13 120.2(5) . . ?
O8 C39 CoO1 56.9(3) . . ?
O8 C39 O3 120.4(5) . . ?
O8 C39 C13 119.4(5) . . ?
C13 C39 CoO1 175.2(4) . . ?
C28 C40 C52 124.4(6) . . ?
C28 C40 C56 115.5(6) . . ?
C56 C40 C52 120.1(6) . . ?
C27 C41 C5 120.3(6) . . ?
O10 C42 C1 119.0(5) . . ?
O10 C42 O5 124.6(5) . . ?
O5 C42 C1 116.3(5) . . ?
C51 N6 C63 116.2(6) . . ?
C6 C44 C55 121.3(6) . . ?
C35 C45 C112 121.3(6) . . ?
C52 C46 C63 121.1(7) . . ?
C73 C47 C112 126.4(6) . . ?
C67 C49 C77 126.4(8) . . ?
C79 N4 Co2 119.9(5) . . ?
C86 N4 Co2 125.6(5) . . ?
C86 N4 C79 114.5(6) . . ?
N7 C51 C73 118.8(6) . . ?
N6 C51 N7 124.2(6) . . ?
N6 C51 C73 117.0(6) . . ?
C46 C52 C40 124.4(6) . . ?
N5 C53 C30 124.7(5) . . ?
C38 C54 C6 124.5(6) . . ?
N2 C55 C44 122.1(6) . . ?
C68 C56 C40 120.0(7) . . ?
N21 C57 N1 125.7(6) . . ?
N21 C57 C88 119.4(7) . . ?
N1 C57 C88 114.9(7) . . ?
C57 N1 C70 116.0(6) . . ?
C65 C59 C5 120.1(6) . . ?
O6 C60 C3 115.3(5) . . ?
O9 C60 O6 121.9(6) . . ?
O9 C60 C3 122.8(6) . . ?
C72 C61 C79 118.9(8) . . ?
C37 C62 C6 119.9(6) . . ?
N8 C63 C46 115.7(6) . . ?
N6 C63 N8 123.8(6) . . ?
N6 C63 C46 120.4(6) . . ?
N7 C64 N8 126.1(6) . . ?
N7 C64 C67 117.9(6) . . ?
N8 C64 C67 116.0(7) . . ?
C59 C65 C71 120.2(6) . . ?
C59 C65 C84 120.1(6) . . ?
C71 C65 C84 119.8(6) . . ?
C78 C66 C72 125.3(7) . . ?
C49 C67 C64 122.2(7) . . ?
N10 C68 C56 124.5(7) . . ?
C80 C69 C76 122.6(8) . . ?
C80 C69 C81 117.9(8) . . ?
C81 C69 C76 119.3(8) . . ?
N17 C70 C78 121.8(6) . . ?
N1 C70 N17 122.6(6) . . ?
N1 C70 C78 115.6(6) . . ?
C27 C71 C65 118.8(6) . . ?
C61 C72 C66 119.7(7) . . ?
C61 C72 C82 116.6(7) . . ?
C82 C72 C66 123.7(7) . . ?
C47 C73 C51 121.5(6) . . ?
C83 N3 C85 115.7(7) . . ?
C99 N9 C92 116.4(9) . . ?
C88 C76 C69 126.0(8) . . ?
C87 C77 C49 125.2(9) . . ?
C87 C77 C89 115.4(8) . . ?
C89 C77 C49 119.4(8) . . ?
C66 C78 C70 123.5(7) . . ?
N4 C79 C61 125.3(7) . . ?
C69 C80 C83 120.3(8) . . ?
C85 C81 C69 117.6(9) . . ?
C86 C82 C72 120.2(7) . . ?
N3 C83 C80 122.5(9) . . ?
O48 C84 C65 113.7(7) . . ?
O2 C84 O48 123.6(8) . . ?
O2 C84 C65 122.4(8) . . ?
N3 C85 C81 125.9(9) . . ?
N4 C86 C82 124.3(7) . . ?
C77 C87 C99 123.0(11) . . ?
C76 C88 C57 122.6(8) . . ?
C77 C89 C92 119.5(10) . . ?
N9 C92 C89 124.0(12) . . ?
N9 C99 C87 121.5(11) . . ?
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
CoO1 O3 2.256(5) . ?
CoO1 O8 2.108(4) . ?
CoO1 N5 2.155(5) . ?
CoO1 N10 2.154(5) 4 ?
CoO1 O15 2.036(4) . ?
CoO1 O5 2.040(4) 3_455 ?
CoO1 C39 2.514(6) . ?
Co2 O4 2.286(5) 3_455 ?
Co2 N2 2.174(5) 4_454 ?
Co2 O7 2.115(4) 3_455 ?
Co2 O10 2.027(4) 3_455 ?
Co2 O12 2.028(4) . ?
Co2 C7 2.510(6) 3_455 ?
Co2 N4 2.183(6) . ?
O3 C39 1.267(7) . ?
O4 C7 1.245(7) . ?
N2 C37 1.339(8) . ?
N2 C55 1.375(8) . ?
O6 C60 1.309(8) . ?
O7 C7 1.246(8) . ?
O8 C39 1.267(7) . ?
N5 C35 1.340(8) . ?
N5 C53 1.352(7) . ?
O10 C42 1.248(7) . ?
C1 C2 1.391(7) . ?
C1 C31 1.379(8) . ?
C1 C42 1.524(7) . ?
N10 C36 1.334(8) . ?
N10 C68 1.326(9) . ?
C13 C2 1.417(7) . ?
C13 C4 1.399(8) . ?
C13 C39 1.483(8) . ?
O12 C32 1.256(7) . ?
C4 C3 1.387(8) . ?
N17 C29 1.322(9) . ?
N17 C70 1.348(9) . ?
C3 C31 1.411(7) . ?
C3 C60 1.465(8) . ?
O9 C60 1.216(8) . ?
O15 C32 1.246(7) . ?
N21 C29 1.351(8) . ?
N21 C57 1.330(10) . ?
C112 C30 1.398(9) . ?
C112 C45 1.396(9) . ?
C112 C47 1.458(9) . ?
C6 C44 1.370(9) . ?
C6 C54 1.482(9) . ?
C6 C62 1.415(9) . ?
C5 C32 1.497(8) . ?
C5 C41 1.394(8) . ?
C5 C59 1.405(9) . ?
O5 C42 1.260(6) . ?
C7 C27 1.512(8) . ?
C27 C41 1.393(8) . ?
C27 C71 1.404(9) . ?
C28 C36 1.361(9) . ?
C28 C40 1.372(10) . ?
C29 C38 1.488(9) . ?
C30 C53 1.354(9) . ?
N7 C51 1.347(8) . ?
N7 C64 1.320(9) . ?
N8 C63 1.348(9) . ?
N8 C64 1.339(9) . ?
C35 C45 1.361(10) . ?
C37 C62 1.376(9) . ?
C38 C54 1.304(9) . ?
C40 C52 1.476(10) . ?
C40 C56 1.408(10) . ?
N6 C51 1.334(8) . ?
N6 C63 1.336(9) . ?
C44 C55 1.391(9) . ?
C46 C52 1.334(10) . ?
C46 C63 1.467(10) . ?
C47 C73 1.340(9) . ?
O48 C84 1.253(10) . ?
C49 C67 1.292(11) . ?
C49 C77 1.480(10) . ?
N4 C79 1.341(10) . ?
N4 C86 1.338(9) . ?
C51 C73 1.477(9) . ?
C56 C68 1.365(11) . ?
C57 N1 1.334(10) . ?
C57 C88 1.478(9) . ?
N1 C70 1.344(9) . ?
C59 C65 1.403(9) . ?
C61 C72 1.364(11) . ?
C61 C79 1.383(12) . ?
C64 C67 1.518(10) . ?
C65 C71 1.409(9) . ?
C65 C84 1.484(11) . ?
C66 C72 1.501(11) . ?
C66 C78 1.339(12) . ?
C69 C76 1.514(11) . ?
C69 C80 1.387(12) . ?
C69 C81 1.400(12) . ?
C70 C78 1.442(10) . ?
C72 C82 1.405(11) . ?
N3 C83 1.343(12) . ?
N3 C85 1.361(14) . ?
N9 C92 1.309(15) . ?
N9 C99 1.305(15) . ?
C76 C88 1.280(11) . ?
C77 C87 1.342(13) . ?
C77 C89 1.350(13) . ?
C80 C83 1.396(11) . ?
C81 C85 1.367(12) . ?
C82 C86 1.355(11) . ?
C84 O2 1.194(11) . ?
C87 C99 1.382(14) . ?
C89 C92 1.395(13) . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.516(19)
2 0.484(19)
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.112 -0.192 0.154 314.1 48.7 ?
2 0.112 0.192 0.654 314.1 48.8 ?
3 0.612 0.308 0.154 314.1 48.7 ?
4 0.612 0.692 0.654 314.1 48.8 ?
