#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:13:44 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229040 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/16/7231679.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_7231679
loop_
_publ_author_name
'Zhang, Jie'
'Gao, Ling-Ling'
'Zhai, Li-jun'
'Wang, Xiao-Qing'
'Fan, Li-Ming'
'Hu, Tuo-Ping'
_publ_section_title
;
 Gas adsorption, magnetic, and fluorescent sensing properties of four
 coordination polymers based on 1,3,5-tris(4-carbonylphenyloxy)benzene and
 bis(imidazole) linkers
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              7666
_journal_paper_doi               10.1039/C8CE01421C
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C90 H58 Co3 N8 O18'
_chemical_formula_sum            'C90 H58 Co3 N8 O18'
_chemical_formula_weight         1716.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-09-15
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-09-24 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                97.696(2)
_cell_angle_beta                 92.686(2)
_cell_angle_gamma                112.973(2)
_cell_formula_units_Z            2
_cell_length_a                   15.8498(12)
_cell_length_b                   16.1591(13)
_cell_length_c                   23.6701(17)
_cell_measurement_reflns_used    9780
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      24.48
_cell_measurement_theta_min      2.357
_cell_volume                     5498.5(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            128968
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.446
_diffrn_reflns_theta_min         2.262
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.7369
_exptl_absorpt_correction_T_min  0.7042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0759 before and 0.0688 after correction. The Ratio of minimum to maximum transmission is 0.9556. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_description       block
_exptl_crystal_F_000             1758
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
TITL mo_0914_4_P -1         R = 0.14
CELL   15.8498   16.1591   23.6701     97.70     92.69    112.97
SPGR P-1
# Solvent Accessible Volume =      2200
# Electrons Found in S.A.V. =       624
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.436 0.739 0.450 !       4.85 eA-3
C102 0.605 0.300 0.496 !       4.67 eA-3
C103 0.474 0.217 0.434 !       4.34 eA-3
C104 0.562 0.235 0.449 !       3.82 eA-3
C105 0.330 0.873 0.418 !       3.48 eA-3
C106 0.427 0.190 0.474 !       3.43 eA-3
C107 0.531 0.745 0.471 !       3.24 eA-3
C108 0.340 0.906 0.479 !       3.03 eA-3
C109 0.258 0.783 0.389 !       2.92 eA-3
C110 0.043 0.923 0.179 !       2.89 eA-3
C111 0.363 0.859 0.066 !       2.81 eA-3
C112 0.284 0.875 0.077 !       2.39 eA-3
C113 0.892 0.875 0.174 !       2.31 eA-3
C114 0.750 0.688 0.080 !       2.30 eA-3
C115 0.884 0.292 0.047 !       2.29 eA-3
C116 0.184 0.250 0.190 !       2.27 eA-3
C117 0.895 0.969 0.168 !       2.25 eA-3
C118 0.442 0.674 0.470 !       2.19 eA-3
C119 0.867 0.473 0.022 !       2.13 eA-3
C120 0.866 0.781 0.165 !       2.12 eA-3
C121 0.430 0.900 0.391 !       2.09 eA-3
C122 0.821 1.003 0.076 !       2.05 eA-3
C123 0.968 0.856 0.160 !       2.02 eA-3
C124 0.199 0.266 0.160 !       1.99 eA-3
C125 0.939 0.377 0.144 !       1.98 eA-3
C126 0.979 0.012 0.222 !       1.96 eA-3
C127 0.605 0.045 0.492 !       1.93 eA-3
C128 0.237 0.261 0.117 !       1.92 eA-3
C129 0.651 0.068 0.485 !       1.87 eA-3
C130 0.327 0.794 0.074 !       1.86 eA-3
C131 0.969 0.392 0.115 !       1.84 eA-3
C132 0.435 0.950 0.409 !       1.81 eA-3
C133 0.410 0.940 0.065 !       1.80 eA-3
C134 0.247 0.310 0.135 !       1.79 eA-3
C135 0.041 0.993 0.195 !       1.77 eA-3
C136 0.866 0.263 0.064 !       1.76 eA-3
C137 0.676 0.935 0.058 !       1.75 eA-3
C138 0.516 0.949 0.068 !       1.69 eA-3
C139 0.866 0.279 0.084 !       1.68 eA-3
C140 0.449 0.863 0.058 !       1.68 eA-3
C141 0.662 0.923 0.035 !       1.67 eA-3
C142 0.389 0.850 0.378 !       1.64 eA-3
C143 0.384 0.784 0.062 !       1.63 eA-3
C144 1.002 0.861 0.092 !       1.62 eA-3
C145 0.917 0.758 0.080 !       1.61 eA-3
C146 0.064 0.949 0.020 !       1.60 eA-3
C147 0.016 0.343 0.132 !       1.59 eA-3
C148 0.347 0.938 0.400 !       1.59 eA-3
C149 0.266 0.283 0.082 !       1.56 eA-3
C150 0.269 0.328 0.107 !       1.56 eA-3
C151 0.817 0.734 0.118 !       1.54 eA-3
C152 0.904 0.360 0.104 !       1.52 eA-3
C153 0.370 0.905 0.385 !       1.52 eA-3
C154 0.923 0.296 0.137 !       1.50 eA-3
C155 0.220 0.316 0.093 !       1.49 eA-3
C156 0.696 0.904 0.049 !       1.45 eA-3
C157 0.861 0.891 0.141 !       1.42 eA-3
C158 0.422 0.985 0.041 !       1.39 eA-3
C159 0.010 0.264 0.194 !       1.37 eA-3
C160 0.128 0.224 0.149 !       1.35 eA-3
C161 1.001 0.377 0.010 !       1.33 eA-3
C162 0.653 0.873 0.052 !       1.32 eA-3
C163 0.436 0.125 0.464 !       1.32 eA-3
C164 0.112 0.264 0.148 !       1.31 eA-3
C165 0.293 0.952 0.051 !       1.30 eA-3
C166 0.869 0.674 0.016 !       1.29 eA-3
C167 0.116 0.215 0.188 !       1.29 eA-3
C168 0.052 0.808 0.081 !       1.29 eA-3
C169 0.707 0.776 0.044 !       1.27 eA-3
C170 0.279 0.239 0.051 !       1.27 eA-3
C171 0.965 0.893 0.123 !       1.26 eA-3
C172 0.939 0.950 0.209 !       1.26 eA-3
C173 0.107 0.063 0.204 !       1.26 eA-3
C174 0.974 0.297 0.181 !       1.25 eA-3
C175 0.282 0.767 0.057 !       1.25 eA-3
C176 0.956 0.231 0.155 !       1.24 eA-3
C177 0.998 0.047 0.016 !       1.22 eA-3
C178 0.053 0.842 0.068 !       1.20 eA-3
C179 0.030 0.421 0.053 !       1.19 eA-3
C180 0.388 0.926 0.027 !       1.19 eA-3
Q181 0.236 0.830 0.419 !       1.18 eA-3
C182 0.293 0.914 0.041 !       1.17 eA-3
C183 0.057 0.532 0.040 !       1.16 eA-3
C184 0.774 0.015 0.042 !       1.16 eA-3
C185 0.840 0.878 0.092 !       1.16 eA-3
C186 0.090 0.881 0.069 !       1.15 eA-3
C187 0.276 0.112 0.049 !       1.15 eA-3
C188 0.920 0.721 0.019 !       1.14 eA-3
C189 0.813 0.688 0.053 !       1.13 eA-3
C190 0.860 1.000 0.119 !       1.13 eA-3
C191 0.989 0.097 0.201 !       1.13 eA-3
C192 0.075 0.918 0.041 !       1.12 eA-3
C193 0.394 0.049 0.467 !       1.12 eA-3
C194 1.004 0.436 0.146 !       1.12 eA-3
C195 0.825 0.842 0.136 !       1.11 eA-3
C196 0.062 0.591 0.047 !       1.11 eA-3
C197 0.061 0.858 0.102 !       1.11 eA-3
C198 0.891 0.403 0.052 !       1.10 eA-3
C199 0.972 0.363 0.077 !       1.09 eA-3
;
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         20250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0715
_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)+(0.0594P)²+10.8452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12202
_reflns_number_total             20250
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01421c2.cif
_cod_data_source_block           mo_0914_4_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7231679--7231682.cif.'
_cod_database_code               7231679
_shelx_shelxl_version_number     2016/6
_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   0.928
_shelx_estimated_absorpt_t_min   0.906
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C11(H11), C12(H12), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
  C31(H31), C32(H32), C34(H34), C35(H35), C37(H37), C38(H38), C40(H40),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49),
  C50(H50), C52(H52), C53(H53), C55(H55), C56(H56), C58(H58), C59(H59),
 C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C66(H66), C67(H67), C70(H70),
  C73(H73), C74(H74), C77(H77), C78(H78), C79(H79), C82(H82), C83(H83),
 C86(H86), C87(H87), C88(H88), C89(H89), C90(H90)
;
_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'
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
Co1 Co 0.27858(4) 1.48196(4) 0.70683(2) 0.02131(14) Uani 1 1 d .
Co2 Co 0.34555(4) 0.53787(4) 0.85194(2) 0.02483(15) Uani 1 1 d .
Co3 Co 0.22038(4) 0.43208(4) 0.56230(2) 0.02259(15) Uani 1 1 d .
O1 O 1.23059(18) 1.49990(19) 0.78799(11) 0.0247(7) Uani 1 1 d .
O2 O 1.2037(2) 1.4671(2) 0.87335(12) 0.0356(8) Uani 1 1 d .
O3 O 0.7949(2) 1.2965(2) 0.74851(17) 0.0537(10) Uani 1 1 d .
O4 O 0.3465(2) 1.41069(19) 0.82986(12) 0.0291(7) Uani 1 1 d .
O5 O 0.34186(19) 1.40076(19) 0.73406(12) 0.0288(7) Uani 1 1 d .
O6 O 0.4936(2) 1.1028(2) 0.78124(18) 0.0585(11) Uani 1 1 d .
O7 O 0.46440(19) 0.5995(2) 0.81516(12) 0.0308(7) Uani 1 1 d .
O8 O 0.39292(19) 0.60296(19) 0.73228(12) 0.0268(7) Uani 1 1 d .
O9 O 0.7236(2) 0.9863(2) 0.75882(18) 0.0544(11) Uani 1 1 d .
O10 O 0.16407(19) 1.36201(18) 0.68104(12) 0.0252(7) Uani 1 1 d .
O11 O 0.09915(18) 1.37761(18) 0.59868(12) 0.0266(7) Uani 1 1 d .
O12 O -0.1676(2) 0.9767(2) 0.62393(16) 0.0445(9) Uani 1 1 d .
O13 O -0.23517(19) 0.6823(2) 0.67264(14) 0.0394(8) Uani 1 1 d .
O14 O -0.66731(18) 0.46177(18) 0.62830(11) 0.0227(6) Uani 1 1 d .
O15 O -0.64024(19) 0.49087(19) 0.54141(12) 0.0280(7) Uani 1 1 d .
O16 O 0.06531(19) 0.8609(2) 0.62770(15) 0.0421(9) Uani 1 1 d .
O17 O 0.21402(18) 0.56412(19) 0.68327(12) 0.0262(7) Uani 1 1 d .
O18 O 0.22880(19) 0.56262(18) 0.58917(12) 0.0274(7) Uani 1 1 d .
N1 N 0.2170(2) 1.2985(2) 0.54697(15) 0.0270(8) Uani 1 1 d .
N2 N 0.2177(2) 1.1730(2) 0.57302(15) 0.0301(9) Uani 1 1 d .
N3 N 0.3369(3) 0.7918(3) 0.83601(17) 0.0428(11) Uani 1 1 d .
N4 N 0.3392(3) 0.6686(3) 0.86470(16) 0.0344(9) Uani 1 1 d .
N5 N 0.1589(2) 0.4364(2) 0.48502(14) 0.0258(8) Uani 1 1 d .
N6 N 0.1586(2) 0.4785(2) 0.39995(14) 0.0278(9) Uani 1 1 d .
N7 N 0.4073(2) 0.5667(3) 0.02769(15) 0.0325(9) Uani 1 1 d .
N8 N 0.4067(2) 0.5573(2) -0.06565(14) 0.0286(9) Uani 1 1 d .
C1 C 1.1734(3) 1.4624(3) 0.82233(18) 0.0249(10) Uani 1 1 d .
C2 C 1.0742(3) 1.4175(3) 0.80316(19) 0.0286(10) Uani 1 1 d .
C3 C 1.0394(3) 1.4291(3) 0.75131(19) 0.0283(10) Uani 1 1 d .
H3 H 1.079501 1.467026 0.728016 0.034 Uiso 1 1 calc R
C4 C 0.9465(3) 1.3856(3) 0.7338(2) 0.0349(11) Uani 1 1 d .
H4 H 0.922436 1.392700 0.698101 0.042 Uiso 1 1 calc R
C5 C 0.8884(3) 1.3317(3) 0.7679(2) 0.0381(12) Uani 1 1 d .
C6 C 0.7361(3) 1.2117(3) 0.7585(2) 0.0401(13) Uani 1 1 d .
C7 C 0.9213(3) 1.3211(3) 0.8196(2) 0.0454(14) Uani 1 1 d .
H7 H 0.880272 1.284892 0.843206 0.054 Uiso 1 1 calc R
C8 C 1.0144(3) 1.3631(3) 0.8373(2) 0.0410(12) Uani 1 1 d .
H8 H 1.037798 1.355028 0.872941 0.049 Uiso 1 1 calc R
C9 C 0.3551(3) 1.3763(3) 0.78086(19) 0.0290(10) Uani 1 1 d .
C10 C 0.3876(3) 1.3005(3) 0.77809(18) 0.0264(10) Uani 1 1 d .
C11 C 0.4241(3) 1.2749(3) 0.72997(19) 0.0296(11) Uani 1 1 d .
H11 H 0.423858 1.301912 0.696750 0.036 Uiso 1 1 calc R
C12 C 0.4612(3) 1.2098(3) 0.7302(2) 0.0403(13) Uani 1 1 d .
H12 H 0.486418 1.192418 0.697366 0.048 Uiso 1 1 calc R
C13 C 0.4609(3) 1.1704(3) 0.7791(2) 0.0420(13) Uani 1 1 d .
C14 C 0.5832(3) 1.1196(3) 0.7713(2) 0.0403(12) Uani 1 1 d .
C15 C 0.6480(3) 1.2047(3) 0.7669(2) 0.0414(13) Uani 1 1 d .
H15 H 0.632788 1.256271 0.769583 0.050 Uiso 1 1 calc R
C16 C 0.4221(3) 1.1922(3) 0.8260(2) 0.0386(12) Uani 1 1 d .
H16 H 0.420585 1.163144 0.858513 0.046 Uiso 1 1 calc R
C17 C 0.3850(3) 1.2568(3) 0.8258(2) 0.0351(11) Uani 1 1 d .
H17 H 0.357564 1.271745 0.858329 0.042 Uiso 1 1 calc R
C18 C 0.4584(3) 0.6353(3) 0.77195(18) 0.0250(10) Uani 1 1 d .
C19 C 0.5311(3) 0.7269(3) 0.76805(19) 0.0270(10) Uani 1 1 d .
C20 C 0.5365(3) 0.7621(3) 0.7169(2) 0.0328(11) Uani 1 1 d .
H20 H 0.495647 0.726466 0.683872 0.039 Uiso 1 1 calc R
C21 C 0.5998(3) 0.8471(3) 0.7141(2) 0.0394(13) Uani 1 1 d .
H21 H 0.604019 0.870585 0.679084 0.047 Uiso 1 1 calc R
C22 C 0.6571(3) 0.8983(3) 0.7620(3) 0.0428(14) Uani 1 1 d .
C23 C 0.6938(3) 1.0555(3) 0.7609(2) 0.0370(12) Uani 1 1 d .
C24 C 0.7606(3) 1.1387(3) 0.7554(2) 0.0443(13) Uani 1 1 d .
H24 H 0.821623 1.145425 0.749525 0.053 Uiso 1 1 calc R
C25 C 0.6049(3) 1.0447(3) 0.7689(2) 0.0379(12) Uani 1 1 d .
H25 H 0.559517 0.986839 0.772590 0.045 Uiso 1 1 calc R
C26 C 0.6544(3) 0.8675(4) 0.8129(3) 0.0518(15) Uani 1 1 d .
H26 H 0.695347 0.904367 0.845562 0.062 Uiso 1 1 calc R
C27 C 0.5903(3) 0.7806(3) 0.8157(2) 0.0412(12) Uani 1 1 d .
H27 H 0.587060 0.757761 0.850858 0.049 Uiso 1 1 calc R
C28 C 0.1014(3) 1.3354(3) 0.63963(18) 0.0255(10) Uani 1 1 d .
C29 C 0.2428(3) 1.2635(3) 0.58772(19) 0.0280(10) Uani 1 1 d .
H29 H 0.275526 1.297889 0.623506 0.034 Uiso 1 1 calc R
C30 C 0.2325(3) 1.1150(3) 0.60900(19) 0.0317(11) Uani 1 1 d .
C31 C 0.2132(3) 1.1238(3) 0.6651(2) 0.0389(12) Uani 1 1 d .
H31 H 0.187127 1.165599 0.678544 0.047 Uiso 1 1 calc R
C32 C 0.2318(3) 1.0718(3) 0.7017(2) 0.0394(12) Uani 1 1 d .
H32 H 0.219022 1.079230 0.740446 0.047 Uiso 1 1 calc R
C33 C 0.2682(3) 1.0097(3) 0.6836(2) 0.0328(11) Uani 1 1 d .
C34 C 0.2843(4) 0.9994(3) 0.6267(2) 0.0465(14) Uani 1 1 d .
H34 H 0.308055 0.955798 0.612768 0.056 Uiso 1 1 calc R
C35 C 0.2665(4) 1.0514(3) 0.5898(2) 0.0466(14) Uani 1 1 d .
H35 H 0.277811 1.043101 0.550861 0.056 Uiso 1 1 calc R
C36 C 0.2884(3) 0.9542(3) 0.7239(2) 0.0320(11) Uani 1 1 d .
C37 C 0.3311(3) 0.8957(3) 0.7074(2) 0.0405(12) Uani 1 1 d .
H37 H 0.349093 0.891850 0.669714 0.049 Uiso 1 1 calc R
C38 C 0.3482(3) 0.8428(3) 0.7442(2) 0.0393(12) Uani 1 1 d .
H38 H 0.377439 0.803176 0.731960 0.047 Uiso 1 1 calc R
C39 C 0.3221(3) 0.8485(3) 0.7988(2) 0.0385(12) Uani 1 1 d .
C40 C 0.3149(3) 0.7022(3) 0.82164(19) 0.0301(11) Uani 1 1 d .
H40 H 0.285721 0.667317 0.785271 0.036 Uiso 1 1 calc R
C41 C 0.3798(4) 0.7426(4) 0.9088(2) 0.0595(17) Uani 1 1 d .
H41 H 0.404343 0.739756 0.945551 0.071 Uiso 1 1 calc R
C42 C 0.3795(5) 0.8189(4) 0.8920(2) 0.0656(19) Uani 1 1 d .
H42 H 0.403261 0.878623 0.913743 0.079 Uiso 1 1 calc R
C43 C 0.2815(4) 0.9074(4) 0.8165(2) 0.0610(17) Uani 1 1 d .
H43 H 0.264646 0.912127 0.854386 0.073 Uiso 1 1 calc R
C44 C 0.2650(4) 0.9598(4) 0.7791(2) 0.0502(14) Uani 1 1 d .
H44 H 0.237060 1.000293 0.791781 0.060 Uiso 1 1 calc R
C45 C 0.1734(3) 1.1494(3) 0.5186(2) 0.0415(13) Uani 1 1 d .
H45 H 0.148330 1.090330 0.495955 0.050 Uiso 1 1 calc R
C46 C 0.1724(3) 1.2265(3) 0.50339(19) 0.0331(11) Uani 1 1 d .
H46 H 0.144877 1.230430 0.467868 0.040 Uiso 1 1 calc R
C47 C 0.2079(3) 0.4632(3) 0.44263(18) 0.0282(10) Uani 1 1 d .
H47 H 0.270421 0.471011 0.441975 0.034 Uiso 1 1 calc R
C48 C 0.1907(3) 0.5010(3) 0.34651(17) 0.0240(10) Uani 1 1 d .
C49 C 0.2806(3) 0.5612(3) 0.34569(19) 0.0315(11) Uani 1 1 d .
H49 H 0.318477 0.592577 0.380559 0.038 Uiso 1 1 calc R
C50 C 0.3150(3) 0.5754(3) 0.29373(18) 0.0326(11) Uani 1 1 d .
H50 H 0.377081 0.616552 0.293216 0.039 Uiso 1 1 calc R
C51 C 0.2614(3) 0.5311(3) 0.24263(18) 0.0286(10) Uani 1 1 d .
C52 C 0.1699(3) 0.4734(3) 0.24432(18) 0.0328(11) Uani 1 1 d .
H52 H 0.131066 0.444661 0.209463 0.039 Uiso 1 1 calc R
C53 C 0.1347(3) 0.4572(3) 0.29609(17) 0.0274(10) Uani 1 1 d .
H53 H 0.072542 0.416405 0.296813 0.033 Uiso 1 1 calc R
C54 C 0.3004(3) 0.5429(3) 0.18731(17) 0.0291(10) Uani 1 1 d .
C55 C 0.3874(3) 0.5437(3) 0.18047(18) 0.0328(11) Uani 1 1 d .
H55 H 0.423227 0.539526 0.212418 0.039 Uiso 1 1 calc R
C56 C 0.4231(3) 0.5505(3) 0.12788(18) 0.0315(11) Uani 1 1 d .
H56 H 0.482055 0.549785 0.123495 0.038 Uiso 1 1 calc R
C57 C 0.3712(3) 0.5582(3) 0.08267(18) 0.0327(11) Uani 1 1 d .
C58 C 0.3556(3) 0.5355(3) -0.02314(18) 0.0315(11) Uani 1 1 d .
H58 H 0.290723 0.502047 -0.027947 0.038 Uiso 1 1 calc R
C59 C 0.4956(3) 0.6063(3) -0.03965(18) 0.0370(12) Uani 1 1 d .
H59 H 0.548162 0.632298 -0.059313 0.044 Uiso 1 1 calc R
C60 C 0.4968(3) 0.6119(3) 0.0176(2) 0.0416(13) Uani 1 1 d .
H60 H 0.549110 0.641129 0.045307 0.050 Uiso 1 1 calc R
C61 C 0.2843(3) 0.5590(3) 0.08796(19) 0.0383(12) Uani 1 1 d .
H61 H 0.249704 0.565771 0.056351 0.046 Uiso 1 1 calc R
C62 C 0.2501(3) 0.5498(3) 0.13984(19) 0.0403(12) Uani 1 1 d .
H62 H 0.190062 0.548193 0.143533 0.048 Uiso 1 1 calc R
C63 C 0.0724(3) 0.4606(3) 0.41719(19) 0.0364(12) Uani 1 1 d .
H63 H 0.021815 0.464745 0.396440 0.044 Uiso 1 1 calc R
C64 C 0.0738(3) 0.4359(3) 0.46938(19) 0.0341(11) Uani 1 1 d .
H64 H 0.023557 0.420388 0.491971 0.041 Uiso 1 1 calc R
C65 C 0.0264(3) 1.2423(3) 0.63749(18) 0.0274(10) Uani 1 1 d .
C66 C 0.0155(3) 1.1988(3) 0.6840(2) 0.0347(11) Uani 1 1 d .
H66 H 0.052393 1.229737 0.719275 0.042 Uiso 1 1 calc R
C67 C -0.0487(3) 1.1103(3) 0.6804(2) 0.0374(12) Uani 1 1 d .
H67 H -0.056012 1.080419 0.712862 0.045 Uiso 1 1 calc R
C68 C -0.1014(3) 1.0662(3) 0.6294(2) 0.0322(11) Uani 1 1 d .
C69 C -0.1363(3) 0.9101(3) 0.63406(19) 0.0304(11) Uani 1 1 d .
C70 C -0.2025(3) 0.8314(3) 0.64776(19) 0.0292(10) Uani 1 1 d .
H70 H -0.263501 0.826324 0.652342 0.035 Uiso 1 1 calc R
C71 C -0.1768(3) 0.7609(3) 0.65448(18) 0.0301(11) Uani 1 1 d .
C72 C -0.3274(3) 0.6389(3) 0.6502(2) 0.0300(11) Uani 1 1 d .
C73 C -0.3849(3) 0.5883(3) 0.68626(19) 0.0269(10) Uani 1 1 d .
H73 H -0.361668 0.587729 0.723873 0.032 Uiso 1 1 calc R
C74 C -0.4772(3) 0.5383(3) 0.66664(18) 0.0244(10) Uani 1 1 d .
H74 H -0.517504 0.502214 0.690614 0.029 Uiso 1 1 calc R
C75 C -0.5107(3) 0.5410(3) 0.61203(17) 0.0238(10) Uani 1 1 d .
C76 C -0.6103(3) 0.4959(3) 0.59241(18) 0.0233(10) Uani 1 1 d .
C77 C -0.4504(3) 0.5905(3) 0.57599(19) 0.0324(11) Uani 1 1 d .
H77 H -0.472904 0.589873 0.537951 0.039 Uiso 1 1 calc R
C78 C -0.3588(3) 0.6402(3) 0.5949(2) 0.0334(11) Uani 1 1 d .
H78 H -0.317837 0.674680 0.570601 0.040 Uiso 1 1 calc R
C79 C -0.0890(3) 0.7662(3) 0.64774(18) 0.0285(10) Uani 1 1 d .
H79 H -0.073114 0.716162 0.651545 0.034 Uiso 1 1 calc R
C80 C -0.0252(3) 0.8462(3) 0.63537(19) 0.0294(10) Uani 1 1 d .
C81 C 0.0957(3) 0.7912(3) 0.6314(2) 0.0333(11) Uani 1 1 d .
C82 C 0.0986(3) 0.7575(3) 0.6816(2) 0.0333(11) Uani 1 1 d .
H82 H 0.076007 0.778485 0.714539 0.040 Uiso 1 1 calc R
C83 C 0.1349(3) 0.6927(3) 0.68310(19) 0.0275(10) Uani 1 1 d .
H83 H 0.135929 0.668062 0.717276 0.033 Uiso 1 1 calc R
C84 C 0.1700(3) 0.6629(3) 0.63569(18) 0.0248(10) Uani 1 1 d .
C85 C 0.2083(3) 0.5913(3) 0.63638(18) 0.0230(10) Uani 1 1 d .
C86 C 0.1675(3) 0.6993(3) 0.58630(19) 0.0309(11) Uani 1 1 d .
H86 H 0.191333 0.679757 0.553466 0.037 Uiso 1 1 calc R
C87 C 0.1309(3) 0.7635(3) 0.5840(2) 0.0367(12) Uani 1 1 d .
H87 H 0.130008 0.788353 0.549904 0.044 Uiso 1 1 calc R
C88 C -0.0472(3) 0.9191(3) 0.6288(2) 0.0319(11) Uani 1 1 d .
H88 H -0.001958 0.974239 0.620746 0.038 Uiso 1 1 calc R
C89 C -0.0942(3) 1.1089(3) 0.5826(2) 0.0447(13) Uani 1 1 d .
H89 H -0.132534 1.078218 0.547817 0.054 Uiso 1 1 calc R
C90 C -0.0300(3) 1.1978(3) 0.5869(2) 0.0378(12) Uani 1 1 d .
H90 H -0.024740 1.228579 0.554914 0.045 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 0.0030 0.0020 '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 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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
O5 Co1 O1 92.10(11) . 1_455
O5 Co1 O14 84.55(11) . 1_665
O8 Co1 O1 89.31(11) 1_565 1_455
O8 Co1 O5 94.56(11) 1_565 .
O8 Co1 O14 89.75(10) 1_565 1_665
O8 Co1 O17 85.17(11) 1_565 1_565
O10 Co1 O1 90.79(11) . 1_455
O10 Co1 O5 85.96(11) . .
O10 Co1 O8 179.47(12) . 1_565
O10 Co1 O14 90.19(10) . 1_665
O10 Co1 O17 94.31(11) . 1_565
O14 Co1 O1 176.43(11) 1_665 1_455
O17 Co1 O1 85.40(11) 1_565 1_455
O17 Co1 O5 177.49(11) 1_565 .
O17 Co1 O14 97.95(11) 1_565 1_665
O1 Co2 O2 59.95(10) 1_445 1_445
O4 Co2 O1 89.17(11) 1_545 1_445
O4 Co2 O2 86.74(12) 1_545 1_445
O4 Co2 N4 173.37(13) 1_545 .
O4 Co2 N8 93.97(13) 1_545 1_556
O7 Co2 O1 108.19(11) . 1_445
O7 Co2 O2 168.11(11) . 1_445
O7 Co2 O4 92.44(12) . 1_545
O7 Co2 N4 85.94(13) . .
O7 Co2 N8 97.09(13) . 1_556
N4 Co2 O1 85.24(13) . 1_445
N4 Co2 O2 93.52(13) . 1_445
N8 Co2 O1 154.38(12) 1_556 1_445
N8 Co2 O2 94.81(12) 1_556 1_445
N8 Co2 N4 92.61(14) 1_556 .
O11 Co3 O14 107.27(10) 1_545 1_655
O11 Co3 O15 168.36(11) 1_545 1_655
O11 Co3 O18 90.73(11) 1_545 .
O11 Co3 N1 86.99(12) 1_545 1_545
O15 Co3 O14 61.09(10) 1_655 1_655
O18 Co3 O14 87.35(11) . 1_655
O18 Co3 O15 88.56(11) . 1_655
O18 Co3 N1 171.99(12) . 1_545
N1 Co3 O14 86.00(12) 1_545 1_655
N1 Co3 O15 92.13(12) 1_545 1_655
N5 Co3 O11 95.36(12) . 1_545
N5 Co3 O14 156.78(12) . 1_655
N5 Co3 O15 96.20(12) . 1_655
N5 Co3 O18 87.26(12) . .
N5 Co3 N1 100.60(14) . 1_545
Co1 O1 Co2 107.21(11) 1_655 1_665
C1 O1 Co1 145.6(3) . 1_655
C1 O1 Co2 92.0(2) . 1_665
C1 O2 Co2 89.5(2) . 1_665
C6 O3 C5 120.6(4) . .
C9 O4 Co2 125.8(3) . 1_565
C9 O5 Co1 135.6(3) . .
C14 O6 C13 119.7(4) . .
C18 O7 Co2 117.4(3) . .
C18 O8 Co1 137.1(3) . 1_545
C23 O9 C22 117.3(3) . .
C28 O10 Co1 133.0(3) . .
C28 O11 Co3 116.1(3) . 1_565
C69 O12 C68 117.0(3) . .
C71 O13 C72 121.0(3) . .
Co1 O14 Co3 104.94(11) 1_445 1_455
C76 O14 Co1 148.2(3) . 1_445
C76 O14 Co3 88.7(2) . 1_455
C76 O15 Co3 90.4(2) . 1_455
C80 O16 C81 119.8(3) . .
C85 O17 Co1 130.2(3) . 1_545
C85 O18 Co3 126.1(3) . .
C29 N1 Co3 121.4(3) . 1_565
C29 N1 C46 105.3(4) . .
C46 N1 Co3 131.7(3) . 1_565
C29 N2 C30 125.5(4) . .
C29 N2 C45 106.3(4) . .
C45 N2 C30 128.1(4) . .
C40 N3 C39 125.1(4) . .
C40 N3 C42 107.8(4) . .
C42 N3 C39 127.0(4) . .
C40 N4 Co2 121.6(3) . .
C40 N4 C41 105.2(4) . .
C41 N4 Co2 130.9(3) . .
C47 N5 Co3 121.0(3) . .
C47 N5 C64 105.3(4) . .
C64 N5 Co3 132.0(3) . .
C47 N6 C48 124.8(4) . .
C47 N6 C63 106.3(3) . .
C63 N6 C48 128.7(4) . .
C58 N7 C57 124.6(4) . .
C58 N7 C60 107.6(4) . .
C60 N7 C57 127.6(4) . .
C58 N8 Co2 120.4(3) . 1_554
C58 N8 C59 105.2(4) . .
C59 N8 Co2 133.2(3) . 1_554
O1 C1 C2 120.5(4) . .
O2 C1 O1 118.5(4) . .
O2 C1 C2 121.0(4) . .
C3 C2 C1 120.6(4) . .
C3 C2 C8 119.5(4) . .
C8 C2 C1 119.8(4) . .
C2 C3 H3 120.1 . .
C4 C3 C2 119.7(4) . .
C4 C3 H3 120.1 . .
C3 C4 H4 120.0 . .
C3 C4 C5 120.0(5) . .
C5 C4 H4 120.0 . .
C4 C5 O3 115.5(5) . .
C7 C5 O3 123.3(4) . .
C7 C5 C4 121.0(4) . .
C15 C6 O3 114.1(4) . .
C24 C6 O3 122.9(4) . .
C24 C6 C15 122.8(4) . .
C5 C7 H7 120.2 . .
C5 C7 C8 119.7(4) . .
C8 C7 H7 120.2 . .
C2 C8 H8 120.0 . .
C7 C8 C2 120.0(5) . .
C7 C8 H8 120.0 . .
O4 C9 O5 126.7(4) . .
O4 C9 C10 116.4(4) . .
O5 C9 C10 116.8(4) . .
C11 C10 C9 121.2(4) . .
C11 C10 C17 118.9(4) . .
C17 C10 C9 119.8(4) . .
C10 C11 H11 119.9 . .
C10 C11 C12 120.2(4) . .
C12 C11 H11 119.9 . .
C11 C12 H12 120.3 . .
C11 C12 C13 119.4(4) . .
C13 C12 H12 120.3 . .
O6 C13 C12 122.1(5) . .
C16 C13 O6 116.5(5) . .
C16 C13 C12 121.2(5) . .
O6 C14 C15 123.7(4) . .
O6 C14 C25 114.3(4) . .
C25 C14 C15 121.9(4) . .
C6 C15 H15 121.4 . .
C14 C15 C6 117.2(4) . .
C14 C15 H15 121.4 . .
C13 C16 H16 120.3 . .
C13 C16 C17 119.5(5) . .
C17 C16 H16 120.3 . .
C10 C17 H17 119.7 . .
C16 C17 C10 120.6(4) . .
C16 C17 H17 119.7 . .
O7 C18 O8 125.5(4) . .
O7 C18 C19 118.6(4) . .
O8 C18 C19 115.8(4) . .
C20 C19 C18 120.4(4) . .
C27 C19 C18 120.8(4) . .
C27 C19 C20 118.7(4) . .
C19 C20 H20 119.8 . .
C21 C20 C19 120.4(5) . .
C21 C20 H20 119.8 . .
C20 C21 H21 120.4 . .
C20 C21 C22 119.3(5) . .
C22 C21 H21 120.4 . .
C21 C22 O9 119.2(5) . .
C26 C22 O9 118.2(5) . .
C26 C22 C21 122.6(4) . .
O9 C23 C24 114.8(4) . .
O9 C23 C25 123.6(4) . .
C25 C23 C24 121.6(4) . .
C6 C24 C23 117.9(4) . .
C6 C24 H24 121.1 . .
C23 C24 H24 121.1 . .
C14 C25 H25 120.7 . .
C23 C25 C14 118.6(4) . .
C23 C25 H25 120.7 . .
C22 C26 H26 120.9 . .
C22 C26 C27 118.2(5) . .
C27 C26 H26 120.9 . .
C19 C27 C26 120.8(5) . .
C19 C27 H27 119.6 . .
C26 C27 H27 119.6 . .
O10 C28 O11 125.9(4) . .
O10 C28 C65 116.2(4) . .
O11 C28 C65 117.8(4) . .
N1 C29 N2 112.1(4) . .
N1 C29 H29 124.0 . .
N2 C29 H29 124.0 . .
C31 C30 N2 119.0(4) . .
C35 C30 N2 122.1(4) . .
C35 C30 C31 118.9(4) . .
C30 C31 H31 120.0 . .
C30 C31 C32 120.1(4) . .
C32 C31 H31 120.0 . .
C31 C32 H32 119.2 . .
C33 C32 C31 121.7(5) . .
C33 C32 H32 119.2 . .
C32 C33 C34 117.7(4) . .
C32 C33 C36 121.1(4) . .
C34 C33 C36 121.2(4) . .
C33 C34 H34 119.5 . .
C35 C34 C33 121.0(5) . .
C35 C34 H34 119.5 . .
C30 C35 C34 120.6(5) . .
C30 C35 H35 119.7 . .
C34 C35 H35 119.7 . .
C37 C36 C33 121.8(4) . .
C44 C36 C33 120.6(4) . .
C44 C36 C37 117.6(4) . .
C36 C37 H37 119.0 . .
C38 C37 C36 122.0(5) . .
C38 C37 H37 119.0 . .
C37 C38 H38 120.5 . .
C39 C38 C37 119.0(5) . .
C39 C38 H38 120.5 . .
C38 C39 N3 118.9(4) . .
C43 C39 N3 121.1(5) . .
C43 C39 C38 120.0(5) . .
N3 C40 H40 124.4 . .
N4 C40 N3 111.3(4) . .
N4 C40 H40 124.4 . .
N4 C41 H41 124.8 . .
C42 C41 N4 110.3(5) . .
C42 C41 H41 124.8 . .
N3 C42 H42 127.3 . .
C41 C42 N3 105.4(5) . .
C41 C42 H42 127.3 . .
C39 C43 H43 119.9 . .
C39 C43 C44 120.1(5) . .
C44 C43 H43 119.9 . .
C36 C44 C43 121.3(5) . .
C36 C44 H44 119.4 . .
C43 C44 H44 119.4 . .
N2 C45 H45 126.8 . .
C46 C45 N2 106.5(4) . .
C46 C45 H45 126.8 . .
N1 C46 H46 125.1 . .
C45 C46 N1 109.8(4) . .
C45 C46 H46 125.1 . .
N5 C47 N6 111.9(4) . .
N5 C47 H47 124.1 . .
N6 C47 H47 124.1 . .
C49 C48 N6 119.2(4) . .
C53 C48 N6 120.0(4) . .
C53 C48 C49 120.6(4) . .
C48 C49 H49 120.3 . .
C50 C49 C48 119.4(4) . .
C50 C49 H49 120.3 . .
C49 C50 H50 119.3 . .
C51 C50 C49 121.4(4) . .
C51 C50 H50 119.3 . .
C50 C51 C52 118.4(4) . .
C50 C51 C54 120.9(4) . .
C52 C51 C54 120.7(4) . .
C51 C52 H52 119.5 . .
C53 C52 C51 121.0(4) . .
C53 C52 H52 119.5 . .
C48 C53 C52 119.2(4) . .
C48 C53 H53 120.4 . .
C52 C53 H53 120.4 . .
C55 C54 C51 121.0(4) . .
C55 C54 C62 117.8(4) . .
C62 C54 C51 121.1(4) . .
C54 C55 H55 119.3 . .
C54 C55 C56 121.5(4) . .
C56 C55 H55 119.3 . .
C55 C56 H56 120.8 . .
C57 C56 C55 118.4(4) . .
C57 C56 H56 120.8 . .
C56 C57 N7 119.6(4) . .
C56 C57 C61 121.9(4) . .
C61 C57 N7 118.6(4) . .
N7 C58 H58 124.4 . .
N8 C58 N7 111.2(4) . .
N8 C58 H58 124.4 . .
N8 C59 H59 125.0 . .
C60 C59 N8 110.0(4) . .
C60 C59 H59 125.0 . .
N7 C60 H60 127.0 . .
C59 C60 N7 106.0(4) . .
C59 C60 H60 127.0 . .
C57 C61 H61 120.9 . .
C62 C61 C57 118.3(4) . .
C62 C61 H61 120.9 . .
C54 C62 H62 119.0 . .
C61 C62 C54 122.1(4) . .
C61 C62 H62 119.0 . .
N6 C63 H63 126.7 . .
C64 C63 N6 106.5(4) . .
C64 C63 H63 126.7 . .
N5 C64 H64 125.0 . .
C63 C64 N5 109.9(4) . .
C63 C64 H64 125.0 . .
C66 C65 C28 121.0(4) . .
C66 C65 C90 119.2(4) . .
C90 C65 C28 119.7(4) . .
C65 C66 H66 119.6 . .
C65 C66 C67 120.7(5) . .
C67 C66 H66 119.6 . .
C66 C67 H67 120.4 . .
C68 C67 C66 119.3(4) . .
C68 C67 H67 120.4 . .
C67 C68 O12 121.1(4) . .
C67 C68 C89 121.3(4) . .
C89 C68 O12 117.5(4) . .
C70 C69 O12 115.2(4) . .
C88 C69 O12 123.0(4) . .
C88 C69 C70 121.7(4) . .
C69 C70 H70 121.2 . .
C71 C70 C69 117.7(4) . .
C71 C70 H70 121.2 . .
C70 C71 O13 122.4(4) . .
C70 C71 C79 122.4(4) . .
C79 C71 O13 115.1(4) . .
C73 C72 O13 114.4(4) . .
C73 C72 C78 122.1(4) . .
C78 C72 O13 123.4(4) . .
C72 C73 H73 120.6 . .
C72 C73 C74 118.8(4) . .
C74 C73 H73 120.6 . .
C73 C74 H74 120.0 . .
C73 C74 C75 120.1(4) . .
C75 C74 H74 120.0 . .
C74 C75 C76 120.9(4) . .
C74 C75 C77 119.8(4) . .
C77 C75 C76 119.3(4) . .
O14 C76 C75 119.3(4) . .
O15 C76 O14 119.5(4) . .
O15 C76 C75 121.2(4) . .
C75 C77 H77 119.7 . .
C78 C77 C75 120.6(4) . .
C78 C77 H77 119.7 . .
C72 C78 H78 120.7 . .
C77 C78 C72 118.6(4) . .
C77 C78 H78 120.7 . .
C71 C79 H79 121.0 . .
C80 C79 C71 117.9(4) . .
C80 C79 H79 121.0 . .
C79 C80 O16 123.9(4) . .
C79 C80 C88 122.0(4) . .
C88 C80 O16 114.1(4) . .
C82 C81 O16 122.1(4) . .
C82 C81 C87 121.0(4) . .
C87 C81 O16 116.7(4) . .
C81 C82 H82 120.5 . .
C81 C82 C83 118.9(4) . .
C83 C82 H82 120.5 . .
C82 C83 H83 119.4 . .
C82 C83 C84 121.2(4) . .
C84 C83 H83 119.4 . .
C83 C84 C85 121.8(4) . .
C86 C84 C83 118.4(4) . .
C86 C84 C85 119.7(4) . .
O17 C85 C84 117.3(4) . .
O18 C85 O17 126.6(4) . .
O18 C85 C84 116.1(4) . .
C84 C86 H86 119.5 . .
C87 C86 C84 121.0(4) . .
C87 C86 H86 119.5 . .
C81 C87 H87 120.3 . .
C86 C87 C81 119.4(4) . .
C86 C87 H87 120.3 . .
C69 C88 C80 118.3(4) . .
C69 C88 H88 120.8 . .
C80 C88 H88 120.8 . .
C68 C89 H89 120.6 . .
C68 C89 C90 118.8(5) . .
C90 C89 H89 120.6 . .
C65 C90 C89 120.6(5) . .
C65 C90 H90 119.7 . .
C89 C90 H90 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.124(3) 1_455
Co1 O5 2.082(3) .
Co1 O8 2.070(3) 1_565
Co1 O10 2.063(3) .
Co1 O14 2.122(3) 1_665
Co1 O17 2.080(3) 1_565
Co2 O1 2.147(3) 1_445
Co2 O2 2.209(3) 1_445
Co2 O4 2.058(3) 1_545
Co2 O7 2.054(3) .
Co2 N4 2.136(4) .
Co2 N8 2.065(3) 1_556
Co3 O11 2.061(3) 1_545
Co3 O14 2.171(3) 1_655
Co3 O15 2.149(3) 1_655
Co3 O18 2.070(3) .
Co3 N1 2.119(4) 1_545
Co3 N5 2.054(3) .
O1 C1 1.273(5) .
O2 C1 1.259(5) .
O3 C5 1.393(5) .
O3 C6 1.384(5) .
O4 C9 1.255(5) .
O5 C9 1.260(5) .
O6 C13 1.386(5) .
O6 C14 1.375(5) .
O7 C18 1.258(5) .
O8 C18 1.259(5) .
O9 C22 1.415(5) .
O9 C23 1.370(5) .
O10 C28 1.263(5) .
O11 C28 1.264(5) .
O12 C68 1.401(5) .
O12 C69 1.392(5) .
O13 C71 1.386(5) .
O13 C72 1.393(5) .
O14 C76 1.285(5) .
O15 C76 1.257(5) .
O16 C80 1.384(5) .
O16 C81 1.397(5) .
O17 C85 1.259(5) .
O18 C85 1.258(5) .
N1 C29 1.307(5) .
N1 C46 1.374(5) .
N2 C29 1.348(5) .
N2 C30 1.422(5) .
N2 C45 1.369(6) .
N3 C39 1.426(6) .
N3 C40 1.340(6) .
N3 C42 1.390(6) .
N4 C40 1.325(5) .
N4 C41 1.392(6) .
N5 C47 1.313(5) .
N5 C64 1.379(5) .
N6 C47 1.355(5) .
N6 C48 1.424(5) .
N6 C63 1.376(5) .
N7 C57 1.448(5) .
N7 C58 1.340(5) .
N7 C60 1.369(6) .
N8 C58 1.319(5) .
N8 C59 1.381(5) .
C1 C2 1.469(6) .
C2 C3 1.388(6) .
C2 C8 1.392(6) .
C3 H3 0.9500 .
C3 C4 1.375(6) .
C4 H4 0.9500 .
C4 C5 1.375(6) .
C5 C7 1.365(7) .
C6 C15 1.382(6) .
C6 C24 1.371(6) .
C7 H7 0.9500 .
C7 C8 1.377(7) .
C8 H8 0.9500 .
C9 C10 1.498(6) .
C10 C11 1.388(6) .
C10 C17 1.404(6) .
C11 H11 0.9500 .
C11 C12 1.390(6) .
C12 H12 0.9500 .
C12 C13 1.392(7) .
C13 C16 1.365(7) .
C14 C15 1.380(6) .
C14 C25 1.376(6) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C16 C17 1.385(6) .
C17 H17 0.9500 .
C18 C19 1.498(6) .
C19 C20 1.398(6) .
C19 C27 1.381(6) .
C20 H20 0.9500 .
C20 C21 1.362(6) .
C21 H21 0.9500 .
C21 C22 1.365(7) .
C22 C26 1.360(7) .
C23 C24 1.377(6) .
C23 C25 1.376(6) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 H26 0.9500 .
C26 C27 1.388(7) .
C27 H27 0.9500 .
C28 C65 1.502(6) .
C29 H29 0.9500 .
C30 C31 1.377(6) .
C30 C35 1.371(6) .
C31 H31 0.9500 .
C31 C32 1.382(6) .
C32 H32 0.9500 .
C32 C33 1.372(6) .
C33 C34 1.383(7) .
C33 C36 1.497(6) .
C34 H34 0.9500 .
C34 C35 1.382(7) .
C35 H35 0.9500 .
C36 C37 1.389(6) .
C36 C44 1.375(7) .
C37 H37 0.9500 .
C37 C38 1.387(6) .
C38 H38 0.9500 .
C38 C39 1.378(7) .
C39 C43 1.375(7) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C41 C42 1.348(7) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C43 C44 1.386(7) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C45 C46 1.348(6) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 C49 1.380(6) .
C48 C53 1.377(6) .
C49 H49 0.9500 .
C49 C50 1.379(6) .
C50 H50 0.9500 .
C50 C51 1.377(6) .
C51 C52 1.390(6) .
C51 C54 1.478(6) .
C52 H52 0.9500 .
C52 C53 1.385(6) .
C53 H53 0.9500 .
C54 C55 1.390(6) .
C54 C62 1.390(6) .
C55 H55 0.9500 .
C55 C56 1.391(6) .
C56 H56 0.9500 .
C56 C57 1.367(6) .
C57 C61 1.394(6) .
C58 H58 0.9500 .
C59 H59 0.9500 .
C59 C60 1.344(6) .
C60 H60 0.9500 .
C61 H61 0.9500 .
C61 C62 1.368(6) .
C62 H62 0.9500 .
C63 H63 0.9500 .
C63 C64 1.350(6) .
C64 H64 0.9500 .
C65 C66 1.366(6) .
C65 C90 1.385(6) .
C66 H66 0.9500 .
C66 C67 1.382(6) .
C67 H67 0.9500 .
C67 C68 1.368(6) .
C68 C89 1.368(7) .
C69 C70 1.388(6) .
C69 C88 1.376(6) .
C70 H70 0.9500 .
C70 C71 1.375(6) .
C71 C79 1.379(6) .
C72 C73 1.381(6) .
C72 C78 1.383(6) .
C73 H73 0.9500 .
C73 C74 1.385(6) .
C74 H74 0.9500 .
C74 C75 1.387(6) .
C75 C76 1.477(6) .
C75 C77 1.394(6) .
C77 H77 0.9500 .
C77 C78 1.374(6) .
C78 H78 0.9500 .
C79 H79 0.9500 .
C79 C80 1.374(6) .
C80 C88 1.378(6) .
C81 C82 1.376(6) .
C81 C87 1.377(6) .
C82 H82 0.9500 .
C82 C83 1.383(6) .
C83 H83 0.9500 .
C83 C84 1.386(6) .
C84 C85 1.504(6) .
C84 C86 1.383(6) .
C86 H86 0.9500 .
C86 C87 1.376(6) .
C87 H87 0.9500 .
C88 H88 0.9500 .
C89 H89 0.9500 .
C89 C90 1.385(6) .
C90 H90 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Co1 O1 C1 O2 128.5(4) 1_655
Co1 O1 C1 C2 -53.7(6) 1_655
Co1 O5 C9 O4 -14.9(7) .
Co1 O5 C9 C10 167.5(3) .
Co1 O8 C18 O7 -9.8(7) 1_545
Co1 O8 C18 C19 174.4(3) 1_545
Co1 O10 C28 O11 6.8(6) .
Co1 O10 C28 C65 -177.5(3) .
Co1 O14 C76 O15 -122.0(5) 1_445
Co1 O14 C76 C75 57.5(7) 1_445
Co1 O17 C85 O18 12.2(6) 1_545
Co1 O17 C85 C84 -170.1(2) 1_545
Co2 O1 C1 O2 3.5(4) 1_665
Co2 O1 C1 C2 -178.7(4) 1_665
Co2 O2 C1 O1 -3.4(4) 1_665
Co2 O2 C1 C2 178.8(4) 1_665
Co2 O4 C9 O5 -19.0(6) 1_565
Co2 O4 C9 C10 158.7(3) 1_565
Co2 O7 C18 O8 -38.9(5) .
Co2 O7 C18 C19 136.9(3) .
Co2 N4 C40 N3 -164.8(3) .
Co2 N4 C41 C42 162.3(4) .
Co2 N8 C58 N7 -169.8(3) 1_554
Co2 N8 C59 C60 167.9(3) 1_554
Co3 O11 C28 O10 45.0(5) 1_565
Co3 O11 C28 C65 -130.7(3) 1_565
Co3 O14 C76 O15 -5.1(4) 1_455
Co3 O14 C76 C75 174.5(3) 1_455
Co3 O15 C76 O14 5.1(4) 1_455
Co3 O15 C76 C75 -174.4(3) 1_455
Co3 O18 C85 O17 30.1(6) .
Co3 O18 C85 C84 -147.6(3) .
Co3 N1 C29 N2 167.0(3) 1_565
Co3 N1 C46 C45 -165.8(3) 1_565
Co3 N5 C47 N6 -167.8(3) .
Co3 N5 C64 C63 166.0(3) .
O1 C1 C2 C3 -11.7(6) .
O1 C1 C2 C8 168.6(4) .
O2 C1 C2 C3 166.1(4) .
O2 C1 C2 C8 -13.6(7) .
O3 C5 C7 C8 -175.6(4) .
O3 C6 C15 C14 173.6(5) .
O3 C6 C24 C23 -174.1(5) .
O4 C9 C10 C11 -161.6(4) .
O4 C9 C10 C17 15.6(6) .
O5 C9 C10 C11 16.3(6) .
O5 C9 C10 C17 -166.5(4) .
O6 C13 C16 C17 -177.7(4) .
O6 C14 C15 C6 178.2(5) .
O6 C14 C25 C23 -178.0(5) .
O7 C18 C19 C20 168.8(4) .
O7 C18 C19 C27 -15.3(6) .
O8 C18 C19 C20 -15.0(6) .
O8 C18 C19 C27 160.9(4) .
O9 C22 C26 C27 -179.0(4) .
O9 C23 C24 C6 -178.4(5) .
O9 C23 C25 C14 178.8(5) .
O10 C28 C65 C66 14.6(6) .
O10 C28 C65 C90 -162.5(4) .
O11 C28 C65 C66 -169.3(4) .
O11 C28 C65 C90 13.5(6) .
O12 C68 C89 C90 179.3(4) .
O12 C69 C70 C71 175.8(4) .
O12 C69 C88 C80 -175.0(4) .
O13 C71 C79 C80 -173.7(4) .
O13 C72 C73 C74 -176.4(4) .
O13 C72 C78 C77 176.1(4) .
O16 C80 C88 C69 178.3(4) .
O16 C81 C82 C83 -175.9(4) .
O16 C81 C87 C86 175.8(4) .
N2 C30 C31 C32 -176.4(4) .
N2 C30 C35 C34 176.7(5) .
N2 C45 C46 N1 1.2(5) .
N3 C39 C43 C44 -178.0(5) .
N4 C41 C42 N3 0.4(7) .
N6 C48 C49 C50 172.8(4) .
N6 C48 C53 C52 -173.8(4) .
N6 C63 C64 N5 -1.0(5) .
N7 C57 C61 C62 179.3(4) .
N8 C59 C60 N7 -0.8(6) .
C1 C2 C3 C4 179.1(4) .
C1 C2 C8 C7 179.9(4) .
C2 C3 C4 C5 0.8(7) .
C3 C2 C8 C7 0.2(7) .
C3 C4 C5 O3 175.1(4) .
C3 C4 C5 C7 0.6(7) .
C4 C5 C7 C8 -1.6(8) .
C5 O3 C6 C15 146.4(5) .
C5 O3 C6 C24 -39.1(8) .
C5 C7 C8 C2 1.2(8) .
C6 O3 C5 C4 146.9(5) .
C6 O3 C5 C7 -38.7(7) .
C8 C2 C3 C4 -1.2(7) .
C9 C10 C11 C12 174.4(4) .
C9 C10 C17 C16 -174.3(4) .
C10 C11 C12 C13 0.2(7) .
C11 C10 C17 C16 2.9(6) .
C11 C12 C13 O6 177.5(4) .
C11 C12 C13 C16 2.3(7) .
C12 C13 C16 C17 -2.2(7) .
C13 O6 C14 C15 9.4(8) .
C13 O6 C14 C25 -173.7(5) .
C13 C16 C17 C10 -0.5(7) .
C14 O6 C13 C12 58.3(7) .
C14 O6 C13 C16 -126.2(5) .
C15 C6 C24 C23 0.0(8) .
C15 C14 C25 C23 -1.0(8) .
C17 C10 C11 C12 -2.8(6) .
C18 C19 C20 C21 177.0(4) .
C18 C19 C27 C26 -176.5(4) .
C19 C20 C21 C22 -1.0(7) .
C20 C19 C27 C26 -0.6(7) .
C20 C21 C22 O9 179.4(4) .
C20 C21 C22 C26 0.7(7) .
C21 C22 C26 C27 -0.3(8) .
C22 O9 C23 C24 -177.5(5) .
C22 O9 C23 C25 3.5(8) .
C22 C26 C27 C19 0.2(8) .
C23 O9 C22 C21 79.5(6) .
C23 O9 C22 C26 -101.7(6) .
C24 C6 C15 C14 -1.0(8) .
C24 C23 C25 C14 -0.1(8) .
C25 C14 C15 C6 1.5(8) .
C25 C23 C24 C6 0.6(8) .
C27 C19 C20 C21 1.0(6) .
C28 C65 C66 C67 -174.7(4) .
C28 C65 C90 C89 174.4(4) .
C29 N1 C46 C45 -0.9(5) .
C29 N2 C30 C31 45.0(6) .
C29 N2 C30 C35 -134.1(5) .
C29 N2 C45 C46 -1.1(5) .
C30 N2 C29 N1 -177.2(4) .
C30 N2 C45 C46 176.7(4) .
C30 C31 C32 C33 -1.0(7) .
C31 C30 C35 C34 -2.4(8) .
C31 C32 C33 C34 -1.2(7) .
C31 C32 C33 C36 179.6(4) .
C32 C33 C34 C35 1.5(7) .
C32 C33 C36 C37 -175.5(5) .
C32 C33 C36 C44 4.5(7) .
C33 C34 C35 C30 0.2(8) .
C33 C36 C37 C38 -178.6(4) .
C33 C36 C44 C43 178.6(5) .
C34 C33 C36 C37 5.4(7) .
C34 C33 C36 C44 -174.6(5) .
C35 C30 C31 C32 2.7(7) .
C36 C33 C34 C35 -179.3(5) .
C36 C37 C38 C39 0.0(7) .
C37 C36 C44 C43 -1.4(8) .
C37 C38 C39 N3 177.9(4) .
C37 C38 C39 C43 -1.3(8) .
C38 C39 C43 C44 1.3(9) .
C39 N3 C40 N4 178.4(4) .
C39 N3 C42 C41 -178.3(5) .
C39 C43 C44 C36 0.1(9) .
C40 N3 C39 C38 -47.4(7) .
C40 N3 C39 C43 131.8(6) .
C40 N3 C42 C41 -0.7(7) .
C40 N4 C41 C42 0.1(7) .
C41 N4 C40 N3 -0.5(5) .
C42 N3 C39 C38 129.8(6) .
C42 N3 C39 C43 -51.0(8) .
C42 N3 C40 N4 0.8(6) .
C44 C36 C37 C38 1.4(7) .
C45 N2 C29 N1 0.6(5) .
C45 N2 C30 C31 -132.4(5) .
C45 N2 C30 C35 48.5(7) .
C46 N1 C29 N2 0.1(5) .
C47 N5 C64 C63 1.3(5) .
C47 N6 C48 C49 -40.8(6) .
C47 N6 C48 C53 133.9(4) .
C47 N6 C63 C64 0.3(5) .
C48 N6 C47 N5 -174.7(4) .
C48 N6 C63 C64 175.2(4) .
C48 C49 C50 C51 0.4(7) .
C49 C48 C53 C52 0.8(6) .
C49 C50 C51 C52 2.0(7) .
C49 C50 C51 C54 -176.5(4) .
C50 C51 C52 C53 -3.1(7) .
C50 C51 C54 C55 42.0(6) .
C50 C51 C54 C62 -140.5(5) .
C51 C52 C53 C48 1.7(7) .
C51 C54 C55 C56 177.0(4) .
C51 C54 C62 C61 -178.8(4) .
C52 C51 C54 C55 -136.5(5) .
C52 C51 C54 C62 41.0(6) .
C53 C48 C49 C50 -1.8(7) .
C54 C51 C52 C53 175.5(4) .
C54 C55 C56 C57 1.2(7) .
C55 C54 C62 C61 -1.2(7) .
C55 C56 C57 N7 179.1(4) .
C55 C56 C57 C61 -0.2(7) .
C56 C57 C61 C62 -1.4(7) .
C57 N7 C58 N8 176.6(4) .
C57 N7 C60 C59 -175.8(4) .
C57 C61 C62 C54 2.2(8) .
C58 N7 C57 C56 148.9(5) .
C58 N7 C57 C61 -31.8(7) .
C58 N7 C60 C59 0.2(5) .
C58 N8 C59 C60 1.0(6) .
C59 N8 C58 N7 -0.9(5) .
C60 N7 C57 C56 -35.7(7) .
C60 N7 C57 C61 143.6(5) .
C60 N7 C58 N8 0.4(5) .
C62 C54 C55 C56 -0.5(7) .
C63 N6 C47 N5 0.5(5) .
C63 N6 C48 C49 145.2(5) .
C63 N6 C48 C53 -40.2(6) .
C64 N5 C47 N6 -1.1(5) .
C65 C66 C67 C68 0.1(7) .
C66 C65 C90 C89 -2.8(7) .
C66 C67 C68 O12 -179.6(4) .
C66 C67 C68 C89 -2.3(7) .
C67 C68 C89 C90 1.9(7) .
C68 O12 C69 C70 158.7(4) .
C68 O12 C69 C88 -23.8(6) .
C68 C89 C90 C65 0.7(7) .
C69 O12 C68 C67 -60.6(6) .
C69 O12 C68 C89 121.9(5) .
C69 C70 C71 O13 174.7(4) .
C69 C70 C71 C79 -0.4(7) .
C70 C69 C88 C80 2.3(7) .
C70 C71 C79 C80 1.7(7) .
C71 O13 C72 C73 -154.0(4) .
C71 O13 C72 C78 30.6(6) .
C71 C79 C80 O16 179.8(4) .
C71 C79 C80 C88 -1.1(7) .
C72 O13 C71 C70 44.3(6) .
C72 O13 C71 C79 -140.3(4) .
C72 C73 C74 C75 -1.2(6) .
C73 C72 C78 C77 1.0(7) .
C73 C74 C75 C76 -173.7(4) .
C73 C74 C75 C77 3.1(6) .
C74 C75 C76 O14 7.0(6) .
C74 C75 C76 O15 -173.4(4) .
C74 C75 C77 C78 -3.0(7) .
C75 C77 C78 C72 1.0(7) .
C76 C75 C77 C78 173.9(4) .
C77 C75 C76 O14 -169.8(4) .
C77 C75 C76 O15 9.7(6) .
C78 C72 C73 C74 -0.9(7) .
C79 C80 C88 C69 -0.9(7) .
C80 O16 C81 C82 -64.2(6) .
C80 O16 C81 C87 121.8(4) .
C81 O16 C80 C79 1.2(7) .
C81 O16 C80 C88 -178.0(4) .
C81 C82 C83 C84 1.4(6) .
C82 C81 C87 C86 1.7(7) .
C82 C83 C84 C85 -178.9(4) .
C82 C83 C84 C86 -0.3(6) .
C83 C84 C85 O17 -5.4(6) .
C83 C84 C85 O18 172.5(4) .
C83 C84 C86 C87 -0.1(6) .
C84 C86 C87 C81 -0.5(7) .
C85 C84 C86 C87 178.5(4) .
C86 C84 C85 O17 176.0(4) .
C86 C84 C85 O18 -6.1(6) .
C87 C81 C82 C83 -2.1(7) .
C88 C69 C70 C71 -1.7(7) .
C90 C65 C66 C67 2.4(7) .
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 -0.005 -0.002 0.000 1555 447 ' '
2 0.500 1.000 0.500 641 184 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.404
-1 1 0 1.528
0 1 0 1.388
0 -1 1 1.512
1 -1 1 1.722
-1 0 1 1.571
0 0 1 0.873
1 0 1 1.732
-1 1 1 1.798
0 1 1 1.758
0 -1 2 2.043
-1 0 2 2.119
0 0 2 1.747
