#------------------------------------------------------------------------------
#$Date: 2022-08-31 01:39:50 +0300 (Wed, 31 Aug 2022) $
#$Revision: 277470 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/53/7245391.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_7245391
loop_
_publ_author_name
'Gao, Qian'
'Wei, Yaoyi'
'Wang, Lulu'
'Luo, Rong'
'WANG, JINMIAO'
'Xie, Chenze'
'Li, Jingjing'
'Li, Na'
'Bi, Shuangyu'
'Zhang, Xia'
_publ_section_title
;
 Three novel Co(II)-based MOFs: Syntheses, structural diversity, and
 adsorption properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01085B
_journal_year                    2022
_chemical_formula_moiety         'C27 H19 Co2 N5 O8'
_chemical_formula_sum            'C27 H19 Co2 N5 O8'
_chemical_formula_weight         659.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-06 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.833(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.4068(7)
_cell_length_b                   30.3931(11)
_cell_length_c                   14.7301(5)
_cell_measurement_reflns_used    4058
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      3.02
_cell_volume                     9305.7(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31388
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         2.236
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0584 before and 0.0477 after correction. The Ratio of minimum to maximum transmission is 0.9043. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.941
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
TITL 22019009zghy6_0m_a.res in C2/m
CELL   21.4068   30.3931   14.7301     90.00    103.83     90.00
SPGR C2/m
# Solvent Accessible Volume =      5181
# Electrons Found in S.A.V. =       957
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.970 0.498 0.328 !       6.85 eA-3
C102 0.188 0.147 0.354 !       5.87 eA-3
C103 0.133 0.351 0.019 !       4.34 eA-3
C104 0.546 0.499 0.047 !       3.98 eA-3
C105 0.968 0.098 0.205 !       3.46 eA-3
C106 0.310 0.118 0.471 !       3.07 eA-3
C107 0.471 0.191-0.002 !       2.55 eA-3
C108 0.018 0.111 0.172 !       2.54 eA-3
C109 0.373 0.148 0.913 !       2.51 eA-3
C110 0.932 0.127 0.247 !       2.35 eA-3
C111 0.548 0.155 0.060 !       2.34 eA-3
C112 0.617 0.118 0.387 !       2.20 eA-3
C113 0.855 0.337 0.925 !       2.07 eA-3
Q114 0.290 0.286 0.043 !       2.07 eA-3
C115 0.819 0.497 0.781 !       2.05 eA-3
Q116 0.820 0.350 0.218 !       2.05 eA-3
Q117 0.830 0.214 0.039 !       2.05 eA-3
C118 0.501 0.382 0.740 !       1.98 eA-3
C119 0.061 0.055 0.816 !       1.94 eA-3
C120 0.568 0.111 0.416 !       1.91 eA-3
C121 0.014 0.359 0.120 !       1.88 eA-3
C122 0.906 0.498 0.687 !       1.87 eA-3
C123 0.093 0.109 0.393 !       1.87 eA-3
C124 0.288 0.428 0.320 !       1.86 eA-3
C125 0.530 0.116 0.189 !       1.86 eA-3
C126 0.177 0.382 0.445 !       1.84 eA-3
C127 0.791 0.064 0.269 !       1.81 eA-3
C128 0.446 0.021 0.796 !       1.74 eA-3
C129 0.108 0.371 0.252 !       1.74 eA-3
C130 0.100 0.379 0.143 !       1.72 eA-3
C131 0.500 0.500 0.500 !       1.69 eA-3
C132 0.170 0.504 0.437 !       1.63 eA-3
C133 0.899 0.042 0.207 !       1.62 eA-3
C134 0.868 0.502 0.484 !       1.45 eA-3
C135 0.125 0.095 0.470 !       1.44 eA-3
C136 0.265 0.501 0.219 !       1.44 eA-3
Q137 0.280 0.217 0.200 !       1.42 eA-3
C138 0.242 0.496 0.484 !       1.42 eA-3
Q139 0.252 0.158 0.760 !       1.31 eA-3
C140 0.672 0.452 0.546 !       1.25 eA-3
Q141 0.319 0.213 0.172 !       1.24 eA-3
C142 0.757 0.394 0.464 !       1.22 eA-3
C143 0.647 0.064 0.487 !       1.21 eA-3
C144 0.451 0.474 0.135 !       1.18 eA-3
C145 0.147 0.497 0.359 !       1.17 eA-3
C146 0.517 0.445 0.119 !       1.15 eA-3
C147 0.572 0.083 0.114 !       1.15 eA-3
C148 0.095 0.335 0.035 !       1.14 eA-3
Q149 0.585 0.229 0.454 !       1.09 eA-3
C150 1.000 0.391 0.002 !       1.09 eA-3
Q151 0.875 0.202 0.488 !       1.09 eA-3
C152 0.579 0.176-0.002 !       1.06 eA-3
C153 0.955 0.117 0.634 !       0.96 eA-3
Q154 0.347 0.500 0.000 !       0.95 eA-3
C155 0.670 0.118 0.351 !       0.92 eA-3
Q156 0.200 0.149 0.772 !       0.91 eA-3
C157 0.444 0.505 0.406 !       0.90 eA-3
Q158 0.602 0.500 0.266 !       0.87 eA-3
C159 0.457 0.498 0.094 !       0.87 eA-3
Q160 0.689 0.499 0.313 !       0.86 eA-3
Q161 0.624 0.504 0.328 !       0.84 eA-3
C162 0.562 0.385 0.276 !       0.82 eA-3
C163 0.585 0.069 0.489 !       0.80 eA-3
Q164 0.352 0.188 0.399 !       0.79 eA-3
Q165 0.678 0.247 0.347 !       0.77 eA-3
C166 0.173 0.130 0.414 !       0.76 eA-3
C167 0.884 0.082 0.455 !       0.76 eA-3
Q168 0.903 0.496 0.016 !       0.76 eA-3
Q169 0.904 0.440 0.284 !       0.76 eA-3
C170 0.986 0.031 0.432 !       0.75 eA-3
C171 0.984 0.048 0.149 !       0.75 eA-3
C172 0.548 0.498 0.656 !       0.74 eA-3
C173 0.147 0.109 0.419 !       0.74 eA-3
Q174 0.376 0.207 0.566 !       0.74 eA-3
Q175 0.701 0.282 0.113 !       0.72 eA-3
C176 0.064 0.497 0.344 !       0.71 eA-3
C177 0.385 0.499 0.391 !       0.71 eA-3
C178 0.158 0.380 0.107 !       0.71 eA-3
Q179 0.354 0.311 0.412 !       0.69 eA-3
Q180 0.680 0.354 0.431 !       0.69 eA-3
Q181 0.663 0.694 0.911 !       0.67 eA-3
Q182 0.163 0.194 0.911 !       0.67 eA-3
C183 0.118 0.014 0.647 !       0.67 eA-3
C184 0.053 0.458 0.496 !       0.67 eA-3
Q185 0.514 0.242 0.210 !       0.66 eA-3
Q186 0.733 0.373 0.219 !       0.65 eA-3
Q187 0.239 0.379 0.038 !       0.65 eA-3
Q188 0.922 0.353 0.437 !       0.64 eA-3
Q189 0.322 0.071 0.034 !       0.64 eA-3
Q190 0.696 0.281 0.848 !       0.64 eA-3
C191 0.500 0.297 0.502 !       0.64 eA-3
Q192 0.297 0.189 0.020 !       0.63 eA-3
Q193 0.751 0.266 0.982 !       0.63 eA-3
Q194 0.422 0.260 0.113 !       0.62 eA-3
Q195 0.241 0.277 0.896 !       0.62 eA-3
Q196 0.916 0.221 0.245 !       0.61 eA-3
Q197 0.187 0.244 0.904 !       0.61 eA-3
Q198 0.687 0.744 0.904 !       0.61 eA-3
C199 0.508 0.349 0.316 !       0.60 eA-3
;
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         9498
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0810P)²+12.1462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6818
_reflns_number_total             9498
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01085b2.cif
_cod_data_source_block           22019009zghy6_0m_sq
_cod_database_code               7245391
_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.
;
_shelx_estimated_absorpt_t_max   0.943
_shelx_estimated_absorpt_t_min   0.871
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O8-H8
 0.87 with sigma of 0.02
3. Others
 Fixed Sof: H22A(0.5) H22B(0.5) H22C(0.5) H24A(0.5) H24B(0.5) H24C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8A), C10(H10), C12(H12), C13(H13), C15(H15), C17(H17),
 C18(H18), C20(H20), C23(H23), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31)
4.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.20167(2) 0.71530(2) 0.81360(2) 0.02211(12) Uani 1 1 d . . . . .
Co2 Co 0.30971(2) 0.71787(2) 1.03257(2) 0.02469(12) Uani 1 1 d . . . . .
O1 O 0.60276(10) 0.77859(7) 0.79541(15) 0.0310(5) Uani 1 1 d . . . . .
O2 O 0.59473(10) 0.72059(7) 0.88571(14) 0.0322(5) Uani 1 1 d . . . . .
O3 O 0.35654(10) 0.73374(7) 0.92719(13) 0.0294(5) Uani 1 1 d . . . . .
O4 O 0.29362(9) 0.70369(7) 0.79813(14) 0.0291(5) Uani 1 1 d . . . . .
O5 O 0.39482(11) 0.78247(7) 0.55947(14) 0.0402(6) Uani 1 1 d . . . . .
O6 O 0.27196(15) 0.65094(8) 0.23005(17) 0.0552(7) Uani 1 1 d . . . . .
O7 O 0.27622(10) 0.71574(6) 0.16134(14) 0.0270(4) Uani 1 1 d . . . . .
O8 O 0.21564(10) 0.71620(6) 0.95395(13) 0.0253(4) Uani 1 1 d D . . . .
H8 H 0.195(2) 0.7013(15) 0.985(3) 0.087(17) Uiso 1 1 d D . . . .
N1 N 0.32320(12) 0.65035(8) 1.01570(17) 0.0300(6) Uani 1 1 d . . . . .
N2 N 0.30176(12) 0.57958(8) 0.99358(18) 0.0311(6) Uani 1 1 d . . . . .
N3 N 0.18080(11) 0.64902(8) 0.78099(17) 0.0282(5) Uani 1 1 d . . . . .
N4 N 0.19562(11) 0.57933(8) 0.75165(18) 0.0309(6) Uani 1 1 d . . . . .
N5 N 0.32010(11) 0.75645(8) 0.32304(16) 0.0259(5) Uani 1 1 d . . . . .
C1 C 0.34369(13) 0.72318(9) 0.8426(2) 0.0265(6) Uani 1 1 d . . . . .
C2 C 0.39176(14) 0.73580(10) 0.78862(19) 0.0271(6) Uani 1 1 d . . . . .
C3 C 0.45720(14) 0.73490(10) 0.82985(19) 0.0276(6) Uani 1 1 d . . . . .
H3 H 0.471902 0.725046 0.892540 0.033 Uiso 1 1 calc R . . . .
C4 C 0.50108(14) 0.74825(10) 0.78035(19) 0.0276(6) Uani 1 1 d . . . . .
C5 C 0.57222(14) 0.74878(9) 0.82467(19) 0.0267(6) Uani 1 1 d . . . . .
C6 C 0.48022(14) 0.76343(10) 0.68942(19) 0.0305(7) Uani 1 1 d . . . . .
H6 H 0.510232 0.773344 0.655727 0.037 Uiso 1 1 calc R . . . .
C7 C 0.41446(15) 0.76389(10) 0.6483(2) 0.0333(7) Uani 1 1 d . . . . .
C8 C 0.37006(14) 0.74984(10) 0.6964(2) 0.0325(7) Uani 1 1 d . . . . .
H8A H 0.325420 0.749765 0.667042 0.039 Uiso 1 1 calc R . . . .
C9 C 0.36645(14) 0.75560(11) 0.4856(2) 0.0319(7) Uani 1 1 d . . . . .
C10 C 0.34564(14) 0.77770(10) 0.4009(2) 0.0291(7) Uani 1 1 d . . . . .
H10 H 0.349985 0.808780 0.399247 0.035 Uiso 1 1 calc R . . . .
C11 C 0.31217(15) 0.71252(10) 0.3256(2) 0.0299(7) Uani 1 1 d . . . . .
C12 C 0.33082(17) 0.68946(11) 0.4078(2) 0.0405(8) Uani 1 1 d . . . . .
H12 H 0.324783 0.658499 0.407962 0.049 Uiso 1 1 calc R . . . .
C13 C 0.35803(18) 0.71082(11) 0.4893(2) 0.0413(8) Uani 1 1 d . . . . .
H13 H 0.370706 0.695236 0.546672 0.050 Uiso 1 1 calc R . . . .
C14 C 0.28437(15) 0.69038(10) 0.2315(2) 0.0315(7) Uani 1 1 d . . . . .
C15 C 0.22341(14) 0.61839(9) 0.7791(2) 0.0276(6) Uani 1 1 d . . . . .
H15 H 0.268580 0.623152 0.795164 0.033 Uiso 1 1 calc R . . . .
C17 C 0.12943(15) 0.58574(10) 0.7342(2) 0.0376(8) Uani 1 1 d . . . . .
H17 H 0.096617 0.564448 0.713536 0.045 Uiso 1 1 calc R . . . .
C18 C 0.12173(15) 0.62850(10) 0.7527(2) 0.0343(7) Uani 1 1 d . . . . .
H18 H 0.081376 0.642580 0.747151 0.041 Uiso 1 1 calc R . . . .
C19 C 0.22767(15) 0.53888(10) 0.7422(2) 0.0332(7) Uani 1 1 d . . . . .
C20 C 0.28916(16) 0.53930(11) 0.7269(3) 0.0391(8) Uani 1 1 d . . . . .
H20 H 0.309608 0.566572 0.721248 0.047 Uiso 1 1 calc R . . . .
C21 C 0.3211(2) 0.500000 0.7196(4) 0.0401(11) Uani 1 2 d S T P . .
C22 C 0.3868(3) 0.500000 0.7024(5) 0.0609(16) Uani 1 2 d S T P . .
H22A H 0.387503 0.519063 0.649029 0.091 Uiso 0.5 1 calc GR . . A -1
H22B H 0.398520 0.469961 0.688871 0.091 Uiso 0.5 1 calc GR . . A -1
H22C H 0.417656 0.510976 0.758069 0.091 Uiso 0.5 1 calc GR . . A -1
C23 C 0.1965(2) 0.500000 0.7507(3) 0.0333(10) Uani 1 2 d S T P . .
H23 H 0.154674 0.500000 0.762065 0.040 Uiso 1 2 calc RS T P . .
C24 C 0.0946(3) 0.500000 0.9488(6) 0.073(2) Uani 1 2 d S T P . .
H24A H 0.081746 0.512481 1.002930 0.110 Uiso 0.5 1 calc GR . . B -1
H24B H 0.078570 0.469753 0.938495 0.110 Uiso 0.5 1 calc GR . . B -1
H24C H 0.076339 0.517765 0.893226 0.110 Uiso 0.5 1 calc GR . . B -1
C25 C 0.1678(2) 0.500000 0.9669(4) 0.0463(12) Uani 1 2 d S T P . .
C26 C 0.20116(16) 0.53932(11) 0.9732(3) 0.0412(8) Uani 1 1 d . . . . .
H26 H 0.178513 0.566459 0.967292 0.049 Uiso 1 1 calc R . . . .
C27 C 0.26765(15) 0.53914(10) 0.9883(2) 0.0319(7) Uani 1 1 d . . . . .
C28 C 0.3022(2) 0.500000 0.9967(3) 0.0313(9) Uani 1 2 d S T P . .
H28 H 0.347815 0.499999 1.007738 0.038 Uiso 1 2 calc RS T P . .
C29 C 0.28272(15) 0.61891(10) 1.0217(2) 0.0317(7) Uani 1 1 d . . . . .
H29 H 0.244633 0.623051 1.043047 0.038 Uiso 1 1 calc R . . . .
C30 C 0.35880(15) 0.58712(10) 0.9680(2) 0.0359(7) Uani 1 1 d . . . . .
H30 H 0.384297 0.566121 0.945444 0.043 Uiso 1 1 calc R . . . .
C31 C 0.37094(15) 0.63081(10) 0.9818(2) 0.0341(7) Uani 1 1 d . . . . .
H31 H 0.407164 0.645689 0.969851 0.041 Uiso 1 1 calc R . . . .
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
O1 Co1 O7 96.33(8) 8_465 7_566 ?
O1 Co1 N3 84.34(9) 8_465 . ?
O1 Co1 N5 81.75(9) 8_465 7_566 ?
O4 Co1 O1 165.85(8) . 8_465 ?
O4 Co1 O7 90.51(8) . 7_566 ?
O4 Co1 N3 88.11(9) . . ?
O4 Co1 N5 87.92(9) . 7_566 ?
O8 Co1 O1 91.58(9) . 8_465 ?
O8 Co1 O4 101.76(8) . . ?
O8 Co1 O7 80.74(8) . 7_566 ?
O8 Co1 N3 102.67(9) . . ?
O8 Co1 N5 155.01(9) . 7_566 ?
N3 Co1 O7 176.52(9) . 7_566 ?
N3 Co1 N5 100.62(9) . 7_566 ?
N5 Co1 O7 76.14(8) 7_566 7_566 ?
O2 Co2 O7 88.88(8) 2_657 1_556 ?
O3 Co2 O2 81.00(8) . 2_657 ?
O3 Co2 O7 164.80(8) . 1_556 ?
O3 Co2 O8 91.76(8) . 7_567 ?
O8 Co2 O2 98.39(8) 7_567 2_657 ?
O8 Co2 O2 178.91(8) . 2_657 ?
O8 Co2 O3 99.50(8) . . ?
O8 Co2 O7 90.44(8) . 1_556 ?
O8 Co2 O7 78.46(8) 7_567 1_556 ?
O8 Co2 O8 80.64(8) . 7_567 ?
O8 Co2 N1 93.03(9) . . ?
N1 Co2 O2 87.92(9) . 2_657 ?
N1 Co2 O3 91.93(9) . . ?
N1 Co2 O7 99.05(9) . 1_556 ?
N1 Co2 O8 173.13(9) . 7_567 ?
C5 O1 Co1 128.29(19) . 8_565 ?
C5 O2 Co2 126.15(18) . 2_657 ?
C1 O3 Co2 130.40(19) . . ?
C1 O4 Co1 125.19(19) . . ?
C9 O5 C7 118.5(2) . . ?
Co1 O7 Co2 90.90(8) 7_566 1_554 ?
C14 O7 Co1 117.94(18) . 7_566 ?
C14 O7 Co2 135.8(2) . 1_554 ?
Co1 O8 Co2 97.56(8) . 7_567 ?
Co1 O8 Co2 117.37(11) . . ?
Co1 O8 H8 125(4) . . ?
Co2 O8 Co2 99.36(8) . 7_567 ?
Co2 O8 H8 106(4) 7_567 . ?
Co2 O8 H8 106(3) . . ?
C29 N1 Co2 126.6(2) . . ?
C29 N1 C31 105.7(3) . . ?
C31 N1 Co2 127.0(2) . . ?
C29 N2 C27 126.1(3) . . ?
C29 N2 C30 106.6(3) . . ?
C30 N2 C27 127.2(3) . . ?
C15 N3 Co1 125.3(2) . . ?
C15 N3 C18 105.3(2) . . ?
C18 N3 Co1 129.3(2) . . ?
C15 N4 C17 106.8(2) . . ?
C15 N4 C19 126.8(2) . . ?
C17 N4 C19 126.4(3) . . ?
C10 N5 Co1 125.1(2) . 7_566 ?
C10 N5 C11 119.4(2) . . ?
C11 N5 Co1 115.08(18) . 7_566 ?
O3 C1 O4 126.4(3) . . ?
O3 C1 C2 116.7(2) . . ?
O4 C1 C2 116.9(3) . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 C8 119.9(3) . . ?
C8 C2 C1 119.1(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 121.3(2) . . ?
C3 C4 C6 120.4(3) . . ?
C6 C4 C5 118.3(3) . . ?
O1 C5 C4 114.5(2) . . ?
O2 C5 O1 126.8(3) . . ?
O2 C5 C4 118.7(3) . . ?
C4 C6 H6 120.6 . . ?
C4 C6 C7 118.9(3) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 O5 117.3(3) . . ?
C8 C7 O5 121.1(3) . . ?
C8 C7 C6 121.4(3) . . ?
C2 C8 H8A 120.5 . . ?
C7 C8 C2 119.0(3) . . ?
C7 C8 H8A 120.5 . . ?
O5 C9 C10 114.0(3) . . ?
C13 C9 O5 126.2(3) . . ?
C13 C9 C10 119.7(3) . . ?
N5 C10 C9 121.4(3) . . ?
N5 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
N5 C11 C12 121.2(3) . . ?
N5 C11 C14 115.9(2) . . ?
C12 C11 C14 122.9(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C9 C13 H13 121.1 . . ?
C12 C13 C9 117.9(3) . . ?
C12 C13 H13 121.1 . . ?
O6 C14 O7 126.3(3) . . ?
O6 C14 C11 118.9(3) . . ?
O7 C14 C11 114.8(3) . . ?
N3 C15 N4 112.0(3) . . ?
N3 C15 H15 124.0 . . ?
N4 C15 H15 124.0 . . ?
N4 C17 H17 127.3 . . ?
C18 C17 N4 105.4(3) . . ?
C18 C17 H17 127.3 . . ?
N3 C18 H18 124.8 . . ?
C17 C18 N3 110.5(3) . . ?
C17 C18 H18 124.8 . . ?
C20 C19 N4 120.2(3) . . ?
C23 C19 N4 118.3(3) . . ?
C23 C19 C20 121.4(3) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C20 118.1(4) 6_565 . ?
C20 C21 C22 121.0(2) . . ?
C20 C21 C22 121.0(2) 6_565 . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C19 118.2(4) 6_565 . ?
C19 C23 H23 120.9 . . ?
C19 C23 H23 120.9 6_565 . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 C24 120.2(2) 6_565 . ?
C26 C25 C26 119.4(5) . 6_565 ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 N2 119.9(3) . . ?
C26 C27 C28 121.5(3) . . ?
C28 C27 N2 118.6(3) . . ?
C27 C28 C27 117.6(4) . 6_565 ?
C27 C28 H28 121.2 . . ?
C27 C28 H28 121.2 6_565 . ?
N1 C29 N2 111.8(3) . . ?
N1 C29 H29 124.1 . . ?
N2 C29 H29 124.1 . . ?
N2 C30 H30 127.1 . . ?
C31 C30 N2 105.7(3) . . ?
C31 C30 H30 127.1 . . ?
N1 C31 H31 124.9 . . ?
C30 C31 N1 110.1(3) . . ?
C30 C31 H31 124.9 . . ?
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 O1 2.078(2) 8_465 ?
Co1 O4 2.065(2) . ?
Co1 O7 2.1607(19) 7_566 ?
Co1 O8 2.017(2) . ?
Co1 N3 2.094(2) . ?
Co1 N5 2.135(2) 7_566 ?
Co2 O2 2.113(2) 2_657 ?
Co2 O3 2.095(2) . ?
Co2 O7 2.183(2) 1_556 ?
Co2 O8 2.070(2) . ?
Co2 O8 2.098(2) 7_567 ?
Co2 N1 2.096(2) . ?
O1 C5 1.253(3) . ?
O2 C5 1.252(3) . ?
O3 C1 1.252(3) . ?
O4 C1 1.262(3) . ?
O5 C7 1.394(3) . ?
O5 C9 1.380(4) . ?
O6 C14 1.227(4) . ?
O7 C14 1.268(4) . ?
O8 H8 0.842(19) . ?
N1 C29 1.307(4) . ?
N1 C31 1.375(4) . ?
N2 C27 1.422(4) . ?
N2 C29 1.359(4) . ?
N2 C30 1.380(4) . ?
N3 C15 1.308(4) . ?
N3 C18 1.382(4) . ?
N4 C15 1.346(4) . ?
N4 C17 1.392(4) . ?
N4 C19 1.431(4) . ?
N5 C10 1.315(4) . ?
N5 C11 1.348(4) . ?
C1 C2 1.493(4) . ?
C2 C3 1.387(4) . ?
C2 C8 1.393(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(4) . ?
C4 C5 1.507(4) . ?
C4 C6 1.386(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(4) . ?
C7 C8 1.382(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.393(4) . ?
C9 C13 1.376(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(4) . ?
C11 C14 1.527(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.367(5) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.346(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(5) . ?
C19 C23 1.377(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(4) . ?
C21 C22 1.487(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C25 1.526(7) . ?
C25 C26 1.384(4) . ?
C25 C26 1.384(4) 6_565 ?
C26 H26 0.9500 . ?
C26 C27 1.387(4) . ?
C27 C28 1.391(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.359(4) . ?
C31 H31 0.9500 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.003 0.000 -0.032 2583 486 ' '
2 0.000 0.186 0.000 7 0 ' '
3 -0.012 0.500 -0.021 2583 486 ' '
4 0.500 0.314 0.000 7 0 ' '
5 0.500 0.686 0.000 7 0 ' '
6 0.000 0.814 0.000 7 0 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 1.959
1 1 0 1.187
0 2 0 1.340
0 4 0 2.681
0 6 0 4.023
0 8 0 5.367
-4 0 1 3.838
-2 0 1 2.129
0 0 1 1.424
-1 1 1 1.664
1 1 1 2.026
0 2 1 1.955
-2 0 2 3.047
0 0 2 2.848
-1 1 2 2.861
1 1 2 3.295
-2 0 3 4.255
0 0 3 4.275
2 0 3 5.113
-1 1 3 4.205
1 1 3 4.658
0 2 3 4.480
-2 0 4 5.570
0 0 4 5.704
2 0 4 6.463
-1 1 4 5.591
1 1 4 6.053
0 2 4 5.860
-4 0 5 7.278
-2 0 5 6.933
0 0 5 7.136
2 0 5 7.846
-3 1 5 7.071
-1 1 5 6.999
1 1 5 7.465
-2 2 5 7.063
0 2 5 7.262
2 2 5 7.961
-1 3 5 7.253
-4 0 6 8.535
-2 0 6 8.323
0 0 6 8.573
2 0 6 9.248
-3 1 6 8.399
-1 1 6 8.418
1 1 6 8.888
3 1 6 9.744
-2 2 6 8.432
0 2 6 8.679
2 2 6 9.347
-1 3 6 8.632
-4 0 7 9.845
-2 0 7 9.732
0 0 7 10.016
-3 1 7 9.762
-1 1 7 9.848
-2 2 7 9.825
0 2 7 10.107
-1 3 7 10.033
