#------------------------------------------------------------------------------
#$Date: 2025-11-29 20:09:25 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303689 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/08/7250872.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_7250872
loop_
_publ_author_name
'Shi, Huatian'
'Liao, Yuluan'
'Li, Lianxiang'
'Sun, Po'
'wei, Xianwen'
'Yu, Weibin'
_publ_section_title
;
 Synergistic ligand--guest engineering for topological and functional
 control in cobalt(ii)-based metal--organic frameworks
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              6894
_journal_page_last               6904
_journal_paper_doi               10.1039/D5CE00801H
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         '1.5(C70 H44 Co2 N2 O8), C3 H8 N O, 5[C3H7NO]'
_chemical_formula_sum            'C123 H109 Co3 N9 O18'
_chemical_formula_weight         2177.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-25
_audit_creation_method
; 
Olex2 1.5 
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) 
;
_audit_update_record
;
2025-07-24 deposited with the CCDC.	2025-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.198(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   57.238(2)
_cell_length_b                   19.7412(9)
_cell_length_c                   23.0425(9)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      68.16
_cell_measurement_theta_min      3.27
_cell_volume                     24588.8(17)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1180
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_h_min       -69
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            95010
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.590
_diffrn_reflns_theta_min         3.321
_diffrn_source_current           1.09
_diffrn_source_power             0.05450000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.656
_exptl_absorpt_correction_T_max  0.3201
_exptl_absorpt_correction_T_min  0.1947
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1177 before and 0.0810 after correction. 
The Ratio of minimum to maximum transmission is 0.6082. 
The λ/2 correction factor is Not present. 
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_description       block
_exptl_crystal_F_000             9080
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1155
_refine_ls_number_reflns         22457
_refine_ls_number_restraints     1180
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1573
_refine_ls_R_factor_gt           0.1022
_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)+(0.0100P)²+150.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.2108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10619
_reflns_number_total             22457
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00801h2.cif
_cod_data_source_block           T-MOF-2
_cod_depositor_comments
'Adding full bibliography for 7250870--7250873.cif.'
_cod_original_cell_volume        24588.8(18)
_cod_database_code               7250872
_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   0.528
_shelx_estimated_absorpt_t_min   0.474
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Rigid bond restraints 
 All non-hydrogen atoms 
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 
3. Uiso/Uaniso restraints and constraints 
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma 
for terminal atoms of 0.02 within 2A 
4.a Secondary CH2 refined with riding coordinates: 
 C94(H94A,H94B) 
4.b Aromatic/amide H refined with riding coordinates: 
 C00U(H00U), C01D(H01D), C01H(H01H), C01I(H01I), C01K(H01K), C012(H012), 
 C014(H014), C017(H017), C38(H38), C39(H39), C41(H41), C42(H42), C44(H44), 
 C45(H45), C47(H47), C48(H48), C50(H50), C51(H51), C53(H53), C54(H54), C55(H55), 
  C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C64(H64), C65(H65), 
 C66(H66), C67(H67), C71(H71), C72(H72), C73(H73), C74(H74), C78(H78), C79(H79), 
  C80(H80), C81(H81), C85(H85), C86(H86), C88(H88), C89(H89), C90(H90), 
 C91(H91), C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), 
 C10(H10), C11(H11), C15(H15), C16(H16), C17(H17), C18(H18), C24(H24), C25(H25), 
  C27(H27), C28(H28), C30(H30), C31(H31), C33(H33), C34(H34) 
4.c Idealised Me refined as rotating group: 
 C92(H92A,H92B,H92C), C93(H93A,H93B,H93C) 
;
_smtbx_masks_special_details
; 
A solvent mask was calculated and 1757 electrons were 
found in a volume of 10177Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.129[C3H7NO] per Asymmetric Unit 
which account for 1600 electrons 
per unit cell. 
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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'
'-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
Co2 Co 0.10844(2) 0.75038(5) 0.61173(4) 0.0496(2) Uani 1 1 d . U . . .
Co3 Co 0.15954(2) 0.75145(5) 0.65358(4) 0.0487(2) Uani 1 1 d . U . . .
O6 O 0.14866(7) 0.8116(2) 0.71118(18) 0.0654(11) Uani 1 1 d . U . . .
O7 O 0.10739(7) 0.8202(2) 0.67398(18) 0.0678(11) Uani 1 1 d . U . . .
O8 O 0.15721(7) 1.1727(2) 1.09390(18) 0.0632(11) Uani 1 1 d . U . . .
O9 O 0.11553(7) 1.1757(2) 1.05820(18) 0.0649(11) Uani 1 1 d . U . . .
O10 O 0.15541(7) 0.6741(2) 0.70743(18) 0.0645(11) Uani 1 1 d . U . . .
O11 O 0.11359(7) 0.6785(2) 0.67485(18) 0.0663(11) Uani 1 1 d . U . . .
O12 O 0.15831(7) 0.3167(2) 1.08796(18) 0.0617(11) Uani 1 1 d . U . . .
O13 O 0.11655(7) 0.3183(2) 1.05611(19) 0.0672(12) Uani 1 1 d . U . . .
N2 N 0.57092(8) 0.7557(3) 1.0690(2) 0.0800(16) Uani 1 1 d . U . . .
N3 N 0.19634(8) 0.7634(3) 0.7008(2) 0.0602(13) Uani 1 1 d . U . . .
C00Q C 0.12812(12) 0.8334(4) 0.7132(3) 0.0661(15) Uani 1 1 d . U . . .
C00U C 0.15671(11) 1.0846(3) 0.9959(3) 0.0650(16) Uani 1 1 d . U . . .
H00U H 0.171887 1.103730 1.017962 0.078 Uiso 1 1 calc R U . . .
C00V C 0.13545(11) 1.1012(3) 1.0117(3) 0.0598(14) Uani 1 1 d . U . . .
C00Y C 0.13172(12) 0.9663(4) 0.8641(3) 0.0686(16) Uani 1 1 d . U . . .
C00Z C 0.13655(11) 1.1532(3) 1.0584(3) 0.0584(14) Uani 1 1 d . U . . .
C01D C 0.11243(11) 1.0246(3) 0.9322(3) 0.0633(16) Uani 1 1 d . U . . .
H01D H 0.097647 1.002689 0.911520 0.076 Uiso 1 1 calc R U . . .
C01H C 0.15532(11) 1.0419(3) 0.9496(3) 0.0662(16) Uani 1 1 d . U . . .
H01H H 0.169489 1.032550 0.939742 0.079 Uiso 1 1 calc R U . . .
C01I C 0.15080(11) 0.8835(4) 0.8159(3) 0.0703(17) Uani 1 1 d . U . . .
H01I H 0.164321 0.856977 0.816722 0.084 Uiso 1 1 calc R U . . .
C01K C 0.10834(12) 0.9176(4) 0.7639(3) 0.0719(17) Uani 1 1 d . U . . .
H01K H 0.093693 0.913718 0.730990 0.086 Uiso 1 1 calc R U . . .
C011 C 0.13329(11) 1.0117(3) 0.9163(3) 0.0637(15) Uani 1 1 d . U . . .
C012 C 0.11344(11) 1.0691(3) 0.9779(3) 0.0627(15) Uani 1 1 d . U . . .
H012 H 0.099084 1.078480 0.986903 0.075 Uiso 1 1 calc R U . . .
C014 C 0.10995(12) 0.9609(4) 0.8127(3) 0.0712(17) Uani 1 1 d . U . . .
H014 H 0.096297 0.987140 0.811535 0.085 Uiso 1 1 calc R U . . .
C016 C 0.12905(12) 0.8804(4) 0.7653(3) 0.0655(15) Uani 1 1 d . U . . .
C017 C 0.15224(11) 0.9262(4) 0.8650(3) 0.0733(18) Uani 1 1 d . U . . .
H017 H 0.166754 0.928291 0.898449 0.088 Uiso 1 1 calc R U . . .
C36 C 0.13435(12) 0.6574(4) 0.7103(3) 0.0652(15) Uani 1 1 d . U . . .
C37 C 0.13524(12) 0.6096(4) 0.7616(3) 0.0704(16) Uani 1 1 d . U . . .
C38 C 0.11323(14) 0.5869(4) 0.7677(4) 0.099(2) Uani 1 1 d . U . . .
H38 H 0.098134 0.600331 0.739834 0.118 Uiso 1 1 calc R U . . .
C39 C 0.11403(13) 0.5436(4) 0.8162(3) 0.098(2) Uani 1 1 d . U . . .
H39 H 0.099225 0.528225 0.819962 0.118 Uiso 1 1 calc R U . . .
C40 C 0.13556(12) 0.5232(4) 0.8579(3) 0.0794(18) Uani 1 1 d . U . . .
C41 C 0.15718(13) 0.5472(4) 0.8506(3) 0.086(2) Uani 1 1 d . U . . .
H41 H 0.172305 0.534177 0.878648 0.103 Uiso 1 1 calc R U . . .
C42 C 0.15695(13) 0.5893(4) 0.8038(3) 0.084(2) Uani 1 1 d . U . . .
H42 H 0.171846 0.604389 0.800431 0.101 Uiso 1 1 calc R U . . .
C43 C 0.13619(12) 0.4769(4) 0.9095(3) 0.0790(18) Uani 1 1 d . U . . .
C44 C 0.11463(12) 0.4546(4) 0.9173(3) 0.0813(19) Uani 1 1 d . U . . .
H44 H 0.099487 0.468880 0.890172 0.098 Uiso 1 1 calc R U . . .
C45 C 0.11518(12) 0.4112(4) 0.9648(3) 0.0766(18) Uani 1 1 d . U . . .
H45 H 0.100367 0.397386 0.969494 0.092 Uiso 1 1 calc R U . . .
C46 C 0.13716(12) 0.3880(4) 1.0054(3) 0.0699(16) Uani 1 1 d . U . . .
C47 C 0.15902(13) 0.4100(4) 0.9989(3) 0.095(2) Uani 1 1 d . U . . .
H47 H 0.174080 0.396077 1.026584 0.114 Uiso 1 1 calc R U . . .
C48 C 0.15848(13) 0.4535(4) 0.9504(4) 0.104(2) Uani 1 1 d . U . . .
H48 H 0.173282 0.466954 0.945405 0.125 Uiso 1 1 calc R U . . .
C49 C 0.13796(12) 0.3370(3) 1.0539(3) 0.0633(15) Uani 1 1 d . U . . .
C50 C 0.21255(10) 0.7842(3) 0.6742(3) 0.0637(15) Uani 1 1 d . U . . .
H50 H 0.206617 0.797243 0.633185 0.076 Uiso 1 1 calc R U . . .
C51 C 0.23788(11) 0.7872(4) 0.7049(3) 0.0703(16) Uani 1 1 d . U . . .
H51 H 0.248442 0.802145 0.684354 0.084 Uiso 1 1 calc R U . . .
C52 C 0.24724(11) 0.7684(4) 0.7648(3) 0.0709(16) Uani 1 1 d . U . . .
C53 C 0.23022(10) 0.7499(4) 0.7942(3) 0.0726(16) Uani 1 1 d . U . . .
H53 H 0.235661 0.739191 0.835805 0.087 Uiso 1 1 calc R U . . .
C54 C 0.20542(10) 0.7478(4) 0.7607(3) 0.0673(15) Uani 1 1 d . U . . .
H54 H 0.194391 0.734810 0.780568 0.081 Uiso 1 1 calc R U . . .
C55 C 0.27359(11) 0.7658(4) 0.7984(3) 0.0800(19) Uani 1 1 d . U . . .
H55 H 0.278687 0.772999 0.840617 0.096 Uiso 1 1 calc R U . . .
C56 C 0.29096(11) 0.7537(4) 0.7729(3) 0.0787(18) Uani 1 1 d . U . . .
H56 H 0.285740 0.748422 0.730468 0.094 Uiso 1 1 calc R U . . .
C57 C 0.31268(13) 0.6579(4) 0.8773(4) 0.092(2) Uani 1 1 d . U . . .
H57 H 0.295785 0.657204 0.855867 0.110 Uiso 1 1 calc R U . . .
C58 C 0.32170(14) 0.6163(5) 0.9256(4) 0.105(2) Uani 1 1 d . U . . .
H58 H 0.311122 0.588387 0.937967 0.126 Uiso 1 1 calc R U . . .
C59 C 0.34799(15) 0.6153(5) 0.9581(4) 0.107(2) Uani 1 1 d . U . . .
H59 H 0.354536 0.587445 0.992183 0.129 Uiso 1 1 calc R U . . .
C60 C 0.36319(14) 0.6563(4) 0.9380(4) 0.094(2) Uani 1 1 d . U . . .
H60 H 0.380196 0.654256 0.957780 0.113 Uiso 1 1 calc R U . . .
C61 C 0.35399(12) 0.7005(4) 0.8891(3) 0.0775(17) Uani 1 1 d . U . . .
C62 C 0.36949(11) 0.7424(4) 0.8700(3) 0.0774(16) Uani 1 1 d . U . . .
C63 C 0.36014(12) 0.7859(4) 0.8192(4) 0.095(2) Uani 1 1 d . U . . .
C64 C 0.37566(13) 0.8290(5) 0.7985(5) 0.117(3) Uani 1 1 d . U . . .
H64 H 0.392560 0.829622 0.819795 0.141 Uiso 1 1 calc R U . . .
C65 C 0.36658(15) 0.8686(5) 0.7493(5) 0.142(3) Uani 1 1 d . U . . .
H65 H 0.377378 0.894759 0.736052 0.170 Uiso 1 1 calc R U . . .
C66 C 0.34101(15) 0.8716(6) 0.7168(5) 0.152(3) Uani 1 1 d . U . . .
H66 H 0.334821 0.899186 0.682452 0.183 Uiso 1 1 calc R U . . .
C67 C 0.32536(15) 0.8322(5) 0.7377(5) 0.136(3) Uani 1 1 d . U . . .
H67 H 0.308407 0.834836 0.717304 0.164 Uiso 1 1 calc R U . . .
C68 C 0.33404(12) 0.7884(4) 0.7886(4) 0.097(2) Uani 1 1 d . U . . .
C69 C 0.31777(11) 0.7480(4) 0.8061(3) 0.0796(17) Uani 1 1 d . U . . .
C70 C 0.32765(12) 0.7023(4) 0.8580(3) 0.0780(17) Uani 1 1 d . U . . .
C71 C 0.40237(13) 0.6620(4) 0.8271(4) 0.0852(19) Uani 1 1 d . U . . .
H71 H 0.385318 0.661664 0.807787 0.102 Uiso 1 1 calc R U . . .
C72 C 0.41659(14) 0.6231(5) 0.8036(4) 0.099(2) Uani 1 1 d . U . . .
H72 H 0.409442 0.596373 0.769101 0.119 Uiso 1 1 calc R U . . .
C73 C 0.44332(14) 0.6241(5) 0.8336(4) 0.101(2) Uani 1 1 d . U . . .
H73 H 0.453592 0.599971 0.817066 0.121 Uiso 1 1 calc R U . . .
C74 C 0.45288(14) 0.6601(5) 0.8849(4) 0.099(2) Uani 1 1 d . U . . .
H74 H 0.469784 0.657245 0.905836 0.119 Uiso 1 1 calc R U . . .
C75 C 0.43829(12) 0.7025(4) 0.9086(4) 0.0869(18) Uani 1 1 d . U . . .
C76 C 0.44865(13) 0.7409(5) 0.9650(4) 0.101(2) Uani 1 1 d . U . . .
C77 C 0.43347(14) 0.7774(5) 0.9910(4) 0.109(2) Uani 1 1 d . U . . .
C78 C 0.44314(18) 0.8121(6) 1.0467(5) 0.135(3) Uani 1 1 d . U . . .
H78 H 0.459940 0.809505 1.068908 0.162 Uiso 1 1 calc R U . . .
C79 C 0.42751(19) 0.8503(6) 1.0687(5) 0.146(3) Uani 1 1 d . U . . .
H79 H 0.434263 0.873789 1.105481 0.175 Uiso 1 1 calc R U . . .
C80 C 0.40107(18) 0.8553(6) 1.0368(5) 0.138(3) Uani 1 1 d . U . . .
H80 H 0.390842 0.880945 1.052402 0.166 Uiso 1 1 calc R U . . .
C81 C 0.39204(16) 0.8207(5) 0.9831(5) 0.116(2) Uani 1 1 d . U . . .
H81 H 0.375187 0.823437 0.961528 0.139 Uiso 1 1 calc R U . . .
C82 C 0.40733(13) 0.7800(5) 0.9579(4) 0.101(2) Uani 1 1 d . U . . .
C83 C 0.39691(12) 0.7415(4) 0.9018(4) 0.0836(17) Uani 1 1 d . U . . .
C84 C 0.41232(12) 0.7030(4) 0.8796(4) 0.0803(17) Uani 1 1 d . U . . .
C85 C 0.47606(13) 0.7401(5) 0.9998(4) 0.110(2) Uani 1 1 d . U . . .
H85 H 0.481060 0.722414 1.039417 0.132 Uiso 1 1 calc R U . . .
C86 C 0.49276(13) 0.7612(5) 0.9800(4) 0.122(3) Uani 1 1 d . U . . .
H86 H 0.487411 0.781268 0.941331 0.146 Uiso 1 1 calc R U . . .
C87 C 0.51958(12) 0.7580(6) 1.0103(4) 0.117(2) Uani 1 1 d . U . . .
C88 C 0.53529(14) 0.7791(6) 0.9848(4) 0.145(3) Uani 1 1 d . U . . .
H88 H 0.529251 0.795336 0.944733 0.175 Uiso 1 1 calc R U . . .
C89 C 0.56052(13) 0.7789(6) 1.0142(4) 0.128(3) Uani 1 1 d . U . . .
H89 H 0.570597 0.796401 0.993304 0.153 Uiso 1 1 calc R U . . .
C90 C 0.55527(12) 0.7384(6) 1.0962(4) 0.122(3) Uani 1 1 d . U . . .
H90 H 0.561391 0.725824 1.137326 0.147 Uiso 1 1 calc R U . . .
C91 C 0.52977(13) 0.7377(6) 1.0669(4) 0.133(3) Uani 1 1 d . U . . .
H91 H 0.519643 0.722328 1.088520 0.160 Uiso 1 1 calc R U . . .
Co1 Co 0.22482(2) 0.75391(5) 0.47888(4) 0.0481(2) Uani 1 1 d . U . . .
O1 O 0.22328(7) 0.6962(2) 0.55005(17) 0.0586(10) Uani 1 1 d . U . . .
O2 O 0.26466(7) 0.6918(2) 0.58366(17) 0.0618(11) Uani 1 1 d . U . . .
O4 O 0.22831(7) 0.3307(2) 0.93247(17) 0.0602(11) Uani 1 1 d . U . . .
O5 O 0.26979(7) 0.3372(2) 0.96738(18) 0.0644(11) Uani 1 1 d . U . . .
N1 N 0.18795(7) 0.7644(3) 0.4363(2) 0.0576(13) Uani 1 1 d . U . . .
C1 C 0.17176(10) 0.7529(4) 0.4621(3) 0.0731(17) Uani 1 1 d . U . . .
H1 H 0.177673 0.742454 0.503729 0.088 Uiso 1 1 calc R U . . .
C2 C 0.14626(10) 0.7544(4) 0.4346(3) 0.0764(18) Uani 1 1 d . U . . .
H2 H 0.135998 0.745298 0.457677 0.092 Uiso 1 1 calc R U . . .
C3 C 0.13648(10) 0.7690(4) 0.3745(3) 0.0836(19) Uani 1 1 d . U . . .
C4 C 0.15313(12) 0.7905(5) 0.3458(3) 0.112(2) Uani 1 1 d . U . . .
H4 H 0.147466 0.806450 0.305589 0.135 Uiso 1 1 calc R U . . .
C5 C 0.17835(11) 0.7878(5) 0.3781(3) 0.099(2) Uani 1 1 d . U . . .
H5 H 0.189240 0.803060 0.358619 0.118 Uiso 1 1 calc R U . . .
C6 C 0.10970(11) 0.7689(4) 0.3405(3) 0.091(2) Uani 1 1 d . U . . .
H6 H 0.104838 0.782103 0.299533 0.109 Uiso 1 1 calc R U . . .
C7 C 0.09240(10) 0.7522(4) 0.3620(3) 0.0876(19) Uani 1 1 d . U . . .
H7 H 0.097318 0.739249 0.403019 0.105 Uiso 1 1 calc R U . . .
C8 C 0.05974(16) 0.8380(6) 0.3982(6) 0.168(3) Uani 1 1 d . U . . .
H8 H 0.076687 0.838187 0.419015 0.202 Uiso 1 1 calc R U . . .
C9 C 0.04503(18) 0.8789(7) 0.4176(6) 0.198(4) Uani 1 1 d . U . . .
H9 H 0.052004 0.907810 0.450653 0.238 Uiso 1 1 calc R U . . .
C10 C 0.01823(17) 0.8785(7) 0.3875(6) 0.190(4) Uani 1 1 d . U . . .
H10 H 0.007999 0.905007 0.402274 0.228 Uiso 1 1 calc R U . . .
C11 C 0.00838(15) 0.8375(6) 0.3362(6) 0.157(3) Uani 1 1 d . U . . .
H11 H -0.008513 0.838904 0.314892 0.189 Uiso 1 1 calc R U . . .
C12 C 0.02376(13) 0.7932(5) 0.3158(5) 0.117(2) Uani 1 1 d . U . . .
C13 C 0.01379(10) 0.7513(4) 0.2658(4) 0.0888(19) Uani 1 1 d . U . . .
C14 C 0.02924(12) 0.7086(4) 0.2479(3) 0.0834(18) Uani 1 1 d . U . . .
C15 C 0.01952(14) 0.6639(5) 0.1983(4) 0.107(2) Uani 1 1 d . U . . .
H15 H 0.002573 0.663908 0.177470 0.128 Uiso 1 1 calc R U . . .
C16 C 0.03400(15) 0.6211(6) 0.1802(5) 0.131(3) Uani 1 1 d . U . . .
H16 H 0.027138 0.592959 0.146503 0.157 Uiso 1 1 calc R U . . .
C17 C 0.06027(14) 0.6190(6) 0.2130(5) 0.133(3) Uani 1 1 d . U . . .
H17 H 0.070344 0.589169 0.200748 0.159 Uiso 1 1 calc R U . . .
C18 C 0.07003(13) 0.6598(5) 0.2610(4) 0.112(2) Uani 1 1 d . U . . .
H18 H 0.086836 0.656599 0.282832 0.134 Uiso 1 1 calc R U . . .
C19 C 0.05528(11) 0.7088(4) 0.2800(4) 0.0860(18) Uani 1 1 d . U . . .
C20 C 0.06542(11) 0.7516(5) 0.3281(4) 0.0885(18) Uani 1 1 d . U . . .
C21 C 0.05005(13) 0.7944(5) 0.3464(5) 0.120(2) Uani 1 1 d . U . . .
C22 C 0.24376(11) 0.6773(3) 0.5885(3) 0.0582(14) Uani 1 1 d . U . . .
C23 C 0.24400(10) 0.6357(3) 0.6426(3) 0.0577(14) Uani 1 1 d . U . . .
C24 C 0.26582(11) 0.6106(3) 0.6820(3) 0.0658(16) Uani 1 1 d . U . . .
H24 H 0.280573 0.619025 0.674544 0.079 Uiso 1 1 calc R U . . .
C25 C 0.26593(11) 0.5731(4) 0.7323(3) 0.0713(17) Uani 1 1 d . U . . .
H25 H 0.280902 0.555941 0.757910 0.086 Uiso 1 1 calc R U . . .
C26 C 0.24441(10) 0.5597(3) 0.7466(3) 0.0645(15) Uani 1 1 d . U . . .
C27 C 0.22239(11) 0.5869(3) 0.7068(3) 0.0662(16) Uani 1 1 d . U . . .
H27 H 0.207747 0.579220 0.714968 0.079 Uiso 1 1 calc R U . . .
C28 C 0.22165(10) 0.6243(3) 0.6564(3) 0.0600(15) Uani 1 1 d . U . . .
H28 H 0.206756 0.642351 0.631249 0.072 Uiso 1 1 calc R U . . .
C29 C 0.24519(11) 0.5131(4) 0.8001(3) 0.0673(15) Uani 1 1 d . U . . .
C30 C 0.26757(12) 0.4948(4) 0.8443(3) 0.0813(19) Uani 1 1 d . U . . .
H30 H 0.282056 0.516296 0.844485 0.098 Uiso 1 1 calc R U . . .
C31 C 0.26872(11) 0.4453(4) 0.8880(3) 0.0734(18) Uani 1 1 d . U . . .
H31 H 0.283916 0.432238 0.915734 0.088 Uiso 1 1 calc R U . . .
C32 C 0.24719(10) 0.4156(3) 0.8902(3) 0.0582(14) Uani 1 1 d . U . . .
C33 C 0.22524(11) 0.4385(3) 0.8510(3) 0.0590(14) Uani 1 1 d . U . . .
H33 H 0.210662 0.420815 0.854220 0.071 Uiso 1 1 calc R U . . .
C34 C 0.22373(11) 0.4867(3) 0.8068(3) 0.0633(15) Uani 1 1 d . U . . .
H34 H 0.208349 0.501593 0.781488 0.076 Uiso 1 1 calc R U . . .
C35 C 0.24882(11) 0.3582(3) 0.9339(3) 0.0576(14) Uani 1 1 d . U . . .
O15 O 0.2011(3) 0.9508(8) 0.8059(7) 0.320(6) Uani 1 1 d . U . . .
N4 N 0.1713(3) 0.9974(6) 0.7260(6) 0.177(4) Uani 1 1 d . U . . .
C92 C 0.1551(3) 0.9924(7) 0.6661(6) 0.203(5) Uani 1 1 d . U . . .
H92A H 0.139014 1.008289 0.664427 0.305 Uiso 1 1 calc R U . . .
H92B H 0.153933 0.946051 0.652938 0.305 Uiso 1 1 calc R U . . .
H92C H 0.161094 1.019613 0.639432 0.305 Uiso 1 1 calc R U . . .
C93 C 0.1640(2) 1.0591(6) 0.7601(5) 0.167(4) Uani 1 1 d . U . . .
H93A H 0.171378 1.099759 0.751323 0.250 Uiso 1 1 calc R U . . .
H93B H 0.169815 1.050971 0.803601 0.250 Uiso 1 1 calc R U . . .
H93C H 0.146313 1.064022 0.746141 0.250 Uiso 1 1 calc R U . . .
C94 C 0.1879(3) 0.9431(8) 0.7399(8) 0.203(4) Uani 1 1 d . U . . .
H94A H 0.199200 0.945877 0.716563 0.243 Uiso 1 1 calc R U . . .
H94B H 0.179180 0.900191 0.731200 0.243 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 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O7 Co2 Co3 91.28(12) . . ?
O7 Co2 O9 89.98(19) . 6_575 ?
O7 Co2 O13 169.11(17) . 6_565 ?
O7 Co2 N2 96.4(2) . 8_465 ?
O9 Co2 Co3 78.87(11) 6_575 . ?
O9 Co2 N2 97.9(2) 6_575 8_465 ?
O11 Co2 Co3 82.21(12) . . ?
O11 Co2 O7 89.97(18) . . ?
O11 Co2 O9 161.07(17) . 6_575 ?
O11 Co2 O13 88.57(19) . 6_565 ?
O11 Co2 N2 100.9(2) . 8_465 ?
O13 Co2 Co3 77.83(12) 6_565 . ?
O13 Co2 O9 87.92(18) 6_565 6_575 ?
O13 Co2 N2 94.5(2) 6_565 8_465 ?
N2 Co2 Co3 171.71(15) 8_465 . ?
O6 Co3 Co2 73.44(12) . . ?
O6 Co3 O10 85.27(18) . . ?
O6 Co3 N3 93.92(18) . . ?
O8 Co3 Co2 86.70(11) 6_575 . ?
O8 Co3 O6 92.67(18) 6_575 . ?
O8 Co3 O10 170.06(16) 6_575 . ?
O8 Co3 O12 90.33(17) 6_575 6_565 ?
O8 Co3 N3 95.93(19) 6_575 . ?
O10 Co3 Co2 83.39(12) . . ?
O10 Co3 N3 93.91(18) . . ?
O12 Co3 Co2 87.77(12) 6_565 . ?
O12 Co3 O6 160.75(17) 6_565 . ?
O12 Co3 O10 88.51(18) 6_565 . ?
O12 Co3 N3 104.69(18) 6_565 . ?
N3 Co3 Co2 167.22(14) . . ?
C00Q O6 Co3 135.4(4) . . ?
C00Q O7 Co2 114.4(4) . . ?
C00Z O8 Co3 120.7(4) . 6_576 ?
C00Z O9 Co2 128.3(4) . 6_576 ?
C36 O10 Co3 121.9(4) . . ?
C36 O11 Co2 126.0(4) . . ?
C49 O12 Co3 119.1(4) . 6_566 ?
C49 O13 Co2 129.2(4) . 6_566 ?
C89 N2 Co2 124.3(5) . 8_566 ?
C89 N2 C90 113.4(6) . . ?
C90 N2 Co2 122.2(5) . 8_566 ?
C50 N3 Co3 122.8(4) . . ?
C50 N3 C54 116.8(5) . . ?
C54 N3 Co3 120.3(4) . . ?
O6 C00Q C016 116.7(6) . . ?
O7 C00Q O6 124.7(6) . . ?
O7 C00Q C016 118.6(6) . . ?
C00V C00U H00U 119.4 . . ?
C01H C00U H00U 119.4 . . ?
C01H C00U C00V 121.2(6) . . ?
C00U C00V C00Z 120.9(6) . . ?
C012 C00V C00U 116.4(6) . . ?
C012 C00V C00Z 122.5(6) . . ?
C014 C00Y C011 121.8(6) . . ?
C017 C00Y C011 120.0(6) . . ?
C017 C00Y C014 118.2(6) . . ?
O8 C00Z O9 125.3(6) . . ?
O8 C00Z C00V 119.6(5) . . ?
O9 C00Z C00V 115.1(5) . . ?
C011 C01D H01D 119.9 . . ?
C012 C01D H01D 119.9 . . ?
C012 C01D C011 120.2(6) . . ?
C00U C01H H01H 119.4 . . ?
C00U C01H C011 121.3(6) . . ?
C011 C01H H01H 119.4 . . ?
C016 C01I H01I 119.9 . . ?
C017 C01I H01I 119.9 . . ?
C017 C01I C016 120.2(6) . . ?
C014 C01K H01K 120.8 . . ?
C016 C01K H01K 120.8 . . ?
C016 C01K C014 118.5(6) . . ?
C01D C011 C00Y 120.0(6) . . ?
C01H C011 C00Y 121.0(6) . . ?
C01H C011 C01D 119.1(6) . . ?
C00V C012 H012 119.1 . . ?
C01D C012 C00V 121.8(6) . . ?
C01D C012 H012 119.1 . . ?
C00Y C014 H014 119.1 . . ?
C01K C014 C00Y 121.9(6) . . ?
C01K C014 H014 119.1 . . ?
C01I C016 C00Q 118.7(6) . . ?
C01K C016 C00Q 120.1(6) . . ?
C01K C016 C01I 121.1(6) . . ?
C00Y C017 H017 120.0 . . ?
C01I C017 C00Y 120.1(6) . . ?
C01I C017 H017 120.0 . . ?
O10 C36 C37 114.6(6) . . ?
O11 C36 O10 125.7(6) . . ?
O11 C36 C37 119.6(6) . . ?
C38 C37 C36 119.1(6) . . ?
C42 C37 C36 122.2(6) . . ?
C42 C37 C38 118.6(6) . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.2(7) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 118.9 . . ?
C40 C39 C38 122.3(7) . . ?
C40 C39 H39 118.9 . . ?
C39 C40 C41 117.0(6) . . ?
C39 C40 C43 121.8(6) . . ?
C41 C40 C43 121.3(6) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 122.0(7) . . ?
C42 C41 H41 119.0 . . ?
C37 C42 H42 119.5 . . ?
C41 C42 C37 121.0(7) . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C40 120.9(6) . . ?
C44 C43 C48 117.8(6) . . ?
C48 C43 C40 121.3(6) . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 120.9(6) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.5(6) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 C47 118.7(6) . . ?
C45 C46 C49 121.9(6) . . ?
C47 C46 C49 119.3(6) . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.9(6) . . ?
C48 C47 H47 120.1 . . ?
C43 C48 C47 121.2(7) . . ?
C43 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
O12 C49 O13 126.1(6) . . ?
O12 C49 C46 118.9(6) . . ?
O13 C49 C46 115.1(5) . . ?
N3 C50 H50 118.4 . . ?
N3 C50 C51 123.1(6) . . ?
C51 C50 H50 118.4 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.1(6) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C53 117.2(6) . . ?
C51 C52 C55 123.0(6) . . ?
C53 C52 C55 119.8(6) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 C52 119.2(6) . . ?
C54 C53 H53 120.4 . . ?
N3 C54 C53 123.4(6) . . ?
N3 C54 H54 118.3 . . ?
C53 C54 H54 118.3 . . ?
C52 C55 H55 117.8 . . ?
C56 C55 C52 124.5(7) . . ?
C56 C55 H55 117.8 . . ?
C55 C56 H56 117.1 . . ?
C55 C56 C69 125.8(7) . . ?
C69 C56 H56 117.1 . . ?
C58 C57 H57 118.7 . . ?
C58 C57 C70 122.6(7) . . ?
C70 C57 H57 118.7 . . ?
C57 C58 H58 120.3 . . ?
C57 C58 C59 119.3(8) . . ?
C59 C58 H58 120.3 . . ?
C58 C59 H59 120.6 . . ?
C60 C59 C58 118.9(8) . . ?
C60 C59 H59 120.6 . . ?
C59 C60 H60 118.9 . . ?
C59 C60 C61 122.1(7) . . ?
C61 C60 H60 118.9 . . ?
C60 C61 C62 121.5(7) . . ?
C60 C61 C70 118.5(7) . . ?
C62 C61 C70 120.0(7) . . ?
C61 C62 C63 121.3(6) . . ?
C61 C62 C83 120.9(7) . . ?
C63 C62 C83 117.7(6) . . ?
C62 C63 C64 122.4(7) . . ?
C62 C63 C68 118.8(7) . . ?
C64 C63 C68 118.8(8) . . ?
C63 C64 H64 119.2 . . ?
C65 C64 C63 121.6(8) . . ?
C65 C64 H64 119.2 . . ?
C64 C65 H65 119.3 . . ?
C64 C65 C66 121.5(8) . . ?
C66 C65 H65 119.3 . . ?
C65 C66 H66 121.0 . . ?
C67 C66 C65 118.0(9) . . ?
C67 C66 H66 121.0 . . ?
C66 C67 H67 118.6 . . ?
C66 C67 C68 122.8(8) . . ?
C68 C67 H67 118.6 . . ?
C67 C68 C63 117.2(7) . . ?
C69 C68 C63 122.2(7) . . ?
C69 C68 C67 120.6(7) . . ?
C68 C69 C56 119.4(7) . . ?
C68 C69 C70 118.7(6) . . ?
C70 C69 C56 121.9(6) . . ?
C57 C70 C61 118.5(7) . . ?
C57 C70 C69 122.5(6) . . ?
C61 C70 C69 119.0(6) . . ?
C72 C71 H71 118.6 . . ?
C72 C71 C84 122.8(7) . . ?
C84 C71 H71 118.6 . . ?
C71 C72 H72 120.7 . . ?
C71 C72 C73 118.6(8) . . ?
C73 C72 H72 120.7 . . ?
C72 C73 H73 120.4 . . ?
C74 C73 C72 119.2(8) . . ?
C74 C73 H73 120.4 . . ?
C73 C74 H74 118.8 . . ?
C73 C74 C75 122.4(8) . . ?
C75 C74 H74 118.8 . . ?
C74 C75 C76 122.4(7) . . ?
C74 C75 C84 118.9(8) . . ?
C84 C75 C76 118.4(7) . . ?
C75 C76 C85 121.1(8) . . ?
C77 C76 C75 121.4(7) . . ?
C77 C76 C85 117.4(8) . . ?
C76 C77 C82 118.2(8) . . ?
C78 C77 C76 121.9(8) . . ?
C78 C77 C82 119.9(9) . . ?
C77 C78 H78 120.2 . . ?
C79 C78 C77 119.6(9) . . ?
C79 C78 H78 120.2 . . ?
C78 C79 H79 118.6 . . ?
C78 C79 C80 122.8(10) . . ?
C80 C79 H79 118.6 . . ?
C79 C80 H80 121.7 . . ?
C81 C80 C79 116.6(10) . . ?
C81 C80 H80 121.7 . . ?
C80 C81 H81 118.4 . . ?
C80 C81 C82 123.2(9) . . ?
C82 C81 H81 118.4 . . ?
C77 C82 C81 117.9(8) . . ?
C77 C82 C83 120.4(8) . . ?
C81 C82 C83 121.7(7) . . ?
C82 C83 C62 119.2(7) . . ?
C84 C83 C62 121.2(7) . . ?
C84 C83 C82 119.5(6) . . ?
C71 C84 C75 117.8(7) . . ?
C83 C84 C71 120.4(7) . . ?
C83 C84 C75 121.8(8) . . ?
C76 C85 H85 117.1 . . ?
C86 C85 C76 125.8(8) . . ?
C86 C85 H85 117.1 . . ?
C85 C86 H86 116.0 . . ?
C85 C86 C87 127.9(9) . . ?
C87 C86 H86 116.0 . . ?
C88 C87 C86 123.0(8) . . ?
C88 C87 C91 113.8(7) . . ?
C91 C87 C86 123.0(8) . . ?
C87 C88 H88 118.4 . . ?
C87 C88 C89 123.3(8) . . ?
C89 C88 H88 118.4 . . ?
N2 C89 C88 123.5(8) . . ?
N2 C89 H89 118.2 . . ?
C88 C89 H89 118.2 . . ?
N2 C90 H90 118.3 . . ?
N2 C90 C91 123.4(7) . . ?
C91 C90 H90 118.3 . . ?
C87 C91 C90 122.3(8) . . ?
C87 C91 H91 118.9 . . ?
C90 C91 H91 118.9 . . ?
O1 Co1 Co1 90.08(11) . 7_566 ?
O1 Co1 O2 166.12(15) . 7_566 ?
O1 Co1 O4 90.11(17) . 6_565 ?
O1 Co1 N1 97.74(17) . . ?
O2 Co1 Co1 76.05(11) 7_566 7_566 ?
O4 Co1 Co1 82.29(11) 6_565 7_566 ?
O4 Co1 O2 87.51(18) 6_565 7_566 ?
O5 Co1 Co1 84.08(11) 4_556 7_566 ?
O5 Co1 O1 90.01(18) 4_556 . ?
O5 Co1 O2 89.11(18) 4_556 7_566 ?
O5 Co1 O4 166.37(16) 4_556 6_565 ?
O5 Co1 N1 97.96(18) 4_556 . ?
N1 Co1 Co1 171.90(14) . 7_566 ?
N1 Co1 O2 96.10(17) . 7_566 ?
N1 Co1 O4 95.53(18) . 6_565 ?
C22 O1 Co1 117.1(4) . . ?
C22 O2 Co1 133.4(4) . 7_566 ?
C35 O4 Co1 125.7(4) . 6_566 ?
C35 O5 Co1 124.3(4) . 4_546 ?
C1 N1 Co1 123.8(4) . . ?
C1 N1 C5 113.7(5) . . ?
C5 N1 Co1 122.3(4) . . ?
N1 C1 H1 116.5 . . ?
N1 C1 C2 126.9(6) . . ?
C2 C1 H1 116.5 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(6) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 115.9(6) . . ?
C2 C3 C6 123.7(6) . . ?
C4 C3 C6 120.2(6) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(7) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 123.8(6) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C3 C6 H6 116.8 . . ?
C7 C6 C3 126.4(7) . . ?
C7 C6 H6 116.8 . . ?
C6 C7 H7 116.6 . . ?
C6 C7 C20 126.9(7) . . ?
C20 C7 H7 116.6 . . ?
C9 C8 H8 119.1 . . ?
C9 C8 C21 121.8(9) . . ?
C21 C8 H8 119.1 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(10) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.5(10) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(9) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C21 119.3(8) . . ?
C13 C12 C11 120.8(7) . . ?
C13 C12 C21 119.8(7) . . ?
C12 C13 C13 119.0(7) . 2 ?
C14 C13 C12 119.1(6) . . ?
C14 C13 C13 121.9(7) . 2 ?
C13 C14 C15 120.4(6) . . ?
C13 C14 C19 120.4(7) . . ?
C15 C14 C19 119.3(7) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.9(7) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.9(9) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(8) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 122.0(7) . . ?
C19 C18 H18 119.0 . . ?
C14 C19 C18 117.1(7) . . ?
C20 C19 C14 121.0(7) . . ?
C20 C19 C18 121.8(6) . . ?
C19 C20 C7 121.6(7) . . ?
C19 C20 C21 118.9(6) . . ?
C21 C20 C7 119.5(7) . . ?
C8 C21 C12 118.4(8) . . ?
C20 C21 C8 120.8(7) . . ?
C20 C21 C12 120.7(8) . . ?
O1 C22 O2 123.4(6) . . ?
O1 C22 C23 119.9(5) . . ?
O2 C22 C23 116.7(5) . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 C28 118.8(6) . . ?
C28 C23 C22 120.6(5) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(6) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 118.7 . . ?
C24 C25 C26 122.7(6) . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C29 120.6(5) . . ?
C27 C26 C25 116.5(6) . . ?
C27 C26 C29 122.8(5) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 C26 122.3(6) . . ?
C28 C27 H27 118.8 . . ?
C23 C28 H28 120.2 . . ?
C27 C28 C23 119.5(5) . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C26 121.4(6) . . ?
C34 C29 C26 121.6(5) . . ?
C34 C29 C30 117.0(6) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.6(6) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.6(6) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C35 119.1(5) . . ?
C33 C32 C31 118.4(6) . . ?
C33 C32 C35 122.5(5) . . ?
C32 C33 H33 118.6 . . ?
C32 C33 C34 122.7(6) . . ?
C34 C33 H33 118.6 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.0(6) . . ?
C33 C34 H34 120.0 . . ?
O4 C35 C32 116.7(5) . . ?
O5 C35 O4 123.6(6) . . ?
O5 C35 C32 119.6(5) . . ?
C92 N4 C93 110.4(13) . . ?
C92 N4 C94 110.8(15) . . ?
C94 N4 C93 138.4(15) . . ?
N4 C92 H92A 109.5 . . ?
N4 C92 H92B 109.5 . . ?
N4 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N4 C93 H93A 109.5 . . ?
N4 C93 H93B 109.5 . . ?
N4 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
O15 C94 H94A 111.0 . . ?
O15 C94 H94B 111.0 . . ?
N4 C94 O15 103.8(16) . . ?
N4 C94 H94A 111.0 . . ?
N4 C94 H94B 111.0 . . ?
H94A C94 H94B 109.0 . . ?
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
Co2 Co3 2.7620(11) . ?
Co2 O7 2.004(4) . ?
Co2 O9 2.036(4) 6_575 ?
Co2 O11 1.984(4) . ?
Co2 O13 2.022(4) 6_565 ?
Co2 N2 2.051(5) 8_465 ?
Co3 O6 2.025(4) . ?
Co3 O8 2.007(4) 6_575 ?
Co3 O10 2.030(4) . ?
Co3 O12 2.008(4) 6_565 ?
Co3 N3 2.042(4) . ?
O6 C00Q 1.268(7) . ?
O7 C00Q 1.260(7) . ?
O8 C00Z 1.257(7) . ?
O9 C00Z 1.281(7) . ?
O10 C36 1.272(7) . ?
O11 C36 1.270(7) . ?
O12 C49 1.237(7) . ?
O13 C49 1.296(7) . ?
N2 C89 1.291(8) . ?
N2 C90 1.296(8) . ?
N3 C50 1.333(7) . ?
N3 C54 1.340(7) . ?
C00Q C016 1.505(8) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.420(8) . ?
C00U C01H 1.341(8) . ?
C00V C00Z 1.473(8) . ?
C00V C012 1.396(8) . ?
C00Y C011 1.481(8) . ?
C00Y C014 1.412(8) . ?
C00Y C017 1.410(8) . ?
C01D H01D 0.9300 . ?
C01D C011 1.383(8) . ?
C01D C012 1.358(8) . ?
C01H H01H 0.9300 . ?
C01H C011 1.377(8) . ?
C01I H01I 0.9300 . ?
C01I C016 1.399(8) . ?
C01I C017 1.390(8) . ?
C01K H01K 0.9300 . ?
C01K C014 1.393(8) . ?
C01K C016 1.385(8) . ?
C012 H012 0.9300 . ?
C014 H014 0.9300 . ?
C017 H017 0.9300 . ?
C36 C37 1.501(8) . ?
C37 C38 1.387(9) . ?
C37 C42 1.362(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.396(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.352(9) . ?
C40 C41 1.386(9) . ?
C40 C43 1.489(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.358(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.376(8) . ?
C43 C48 1.393(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.384(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.376(8) . ?
C46 C47 1.379(8) . ?
C46 C49 1.495(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.401(9) . ?
C48 H48 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.390(8) . ?
C51 H51 0.9300 . ?
C51 C52 1.358(8) . ?
C52 C53 1.405(8) . ?
C52 C55 1.452(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.375(7) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.332(9) . ?
C56 H56 0.9300 . ?
C56 C69 1.476(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.343(10) . ?
C57 C70 1.397(9) . ?
C58 H58 0.9300 . ?
C58 C59 1.444(10) . ?
C59 H59 0.9300 . ?
C59 C60 1.377(10) . ?
C60 H60 0.9300 . ?
C60 C61 1.384(10) . ?
C61 C62 1.387(9) . ?
C61 C70 1.442(8) . ?
C62 C63 1.408(10) . ?
C62 C83 1.498(8) . ?
C63 C64 1.420(10) . ?
C63 C68 1.427(9) . ?
C64 H64 0.9300 . ?
C64 C65 1.334(11) . ?
C65 H65 0.9300 . ?
C65 C66 1.409(11) . ?
C66 H66 0.9300 . ?
C66 C67 1.387(11) . ?
C67 H67 0.9300 . ?
C67 C68 1.410(11) . ?
C68 C69 1.383(9) . ?
C69 C70 1.456(9) . ?
C71 H71 0.9300 . ?
C71 C72 1.354(10) . ?
C71 C84 1.410(10) . ?
C72 H72 0.9300 . ?
C72 C73 1.457(10) . ?
C73 H73 0.9300 . ?
C73 C74 1.333(11) . ?
C74 H74 0.9300 . ?
C74 C75 1.413(11) . ?
C75 C76 1.452(11) . ?
C75 C84 1.416(9) . ?
C76 C77 1.405(11) . ?
C76 C85 1.509(9) . ?
C77 C78 1.399(12) . ?
C77 C82 1.440(10) . ?
C78 H78 0.9300 . ?
C78 C79 1.388(13) . ?
C79 H79 0.9300 . ?
C79 C80 1.452(12) . ?
C80 H80 0.9300 . ?
C80 C81 1.359(12) . ?
C81 H81 0.9300 . ?
C81 C82 1.445(11) . ?
C82 C83 1.448(11) . ?
C83 C84 1.384(10) . ?
C85 H85 0.9300 . ?
C85 C86 1.258(10) . ?
C86 H86 0.9300 . ?
C86 C87 1.464(9) . ?
C87 C88 1.294(10) . ?
C87 C91 1.304(10) . ?
C88 H88 0.9300 . ?
C88 C89 1.379(9) . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
C90 C91 1.392(9) . ?
C91 H91 0.9300 . ?
Co1 Co1 2.7266(16) 7_566 ?
Co1 O1 2.022(4) . ?
Co1 O2 2.039(4) 7_566 ?
Co1 O4 2.027(4) 6_565 ?
Co1 O5 2.021(4) 4_556 ?
Co1 N1 2.024(4) . ?
O1 C22 1.271(6) . ?
O2 C22 1.271(6) . ?
O4 C35 1.285(6) . ?
O5 C35 1.264(6) . ?
N1 C1 1.276(7) . ?
N1 C5 1.351(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.344(8) . ?
C3 C4 1.393(9) . ?
C3 C6 1.474(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.286(9) . ?
C7 H7 0.9300 . ?
C7 C20 1.483(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.345(12) . ?
C8 C21 1.428(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.461(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.425(11) . ?
C12 C13 1.381(10) . ?
C12 C21 1.436(9) . ?
C13 C13 1.506(11) 2 ?
C13 C14 1.379(10) . ?
C14 C15 1.406(10) . ?
C14 C19 1.429(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.342(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.445(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.333(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.444(10) . ?
C19 C20 1.363(10) . ?
C20 C21 1.381(10) . ?
C22 C23 1.488(8) . ?
C23 C24 1.372(8) . ?
C23 C28 1.434(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.374(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.401(8) . ?
C26 C27 1.399(8) . ?
C26 C29 1.527(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.365(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.397(8) . ?
C29 C34 1.390(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.390(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(8) . ?
C32 C33 1.361(8) . ?
C32 C35 1.498(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.375(8) . ?
C34 H34 0.9300 . ?
O15 C94 1.468(18) . ?
N4 C92 1.390(15) . ?
N4 C93 1.579(15) . ?
N4 C94 1.397(18) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co2 O7 C00Q O6 7.8(9) . . . . ?
Co2 O7 C00Q C016 -174.6(5) . . . . ?
Co2 O9 C00Z O8 1.4(10) 6_576 . . . ?
Co2 O9 C00Z C00V -177.3(4) 6_576 . . . ?
Co2 O11 C36 O10 -7.4(10) . . . . ?
Co2 O11 C36 C37 171.5(5) . . . . ?
Co2 O13 C49 O12 -2.0(10) 6_566 . . . ?
Co2 O13 C49 C46 178.2(4) 6_566 . . . ?
Co2 N2 C89 C88 176.3(9) 8_566 . . . ?
Co2 N2 C90 C91 -175.5(9) 8_566 . . . ?
Co3 O6 C00Q O7 -0.2(12) . . . . ?
Co3 O6 C00Q C016 -177.9(4) . . . . ?
Co3 O8 C00Z O9 -3.5(9) 6_576 . . . ?
Co3 O8 C00Z C00V 175.1(4) 6_576 . . . ?
Co3 O10 C36 O11 11.2(10) . . . . ?
Co3 O10 C36 C37 -167.8(4) . . . . ?
Co3 O12 C49 O13 -0.1(9) 6_566 . . . ?
Co3 O12 C49 C46 179.7(5) 6_566 . . . ?
Co3 N3 C50 C51 -174.6(5) . . . . ?
Co3 N3 C54 C53 175.1(6) . . . . ?
O6 C00Q C016 C01I -16.3(10) . . . . ?
O6 C00Q C016 C01K 166.3(7) . . . . ?
O7 C00Q C016 C01I 165.8(7) . . . . ?
O7 C00Q C016 C01K -11.6(11) . . . . ?
O10 C36 C37 C38 -178.2(7) . . . . ?
O10 C36 C37 C42 3.9(11) . . . . ?
O11 C36 C37 C38 2.8(11) . . . . ?
O11 C36 C37 C42 -175.1(7) . . . . ?
N2 C90 C91 C87 -4(2) . . . . ?
N3 C50 C51 C52 0.2(11) . . . . ?
C00U C00V C00Z O8 -15.4(10) . . . . ?
C00U C00V C00Z O9 163.4(6) . . . . ?
C00U C00V C012 C01D -0.1(10) . . . . ?
C00U C01H C011 C00Y 178.1(7) . . . . ?
C00U C01H C011 C01D -1.6(11) . . . . ?
C00V C00U C01H C011 -1.0(11) . . . . ?
C00Z C00V C012 C01D 175.6(6) . . . . ?
C01H C00U C00V C00Z -173.9(6) . . . . ?
C01H C00U C00V C012 1.9(10) . . . . ?
C011 C00Y C014 C01K -179.2(7) . . . . ?
C011 C00Y C017 C01I -180.0(7) . . . . ?
C011 C01D C012 C00V -2.5(10) . . . . ?
C012 C00V C00Z O8 169.1(6) . . . . ?
C012 C00V C00Z O9 -12.1(9) . . . . ?
C012 C01D C011 C00Y -176.4(6) . . . . ?
C012 C01D C011 C01H 3.3(10) . . . . ?
C014 C00Y C011 C01D 31.2(11) . . . . ?
C014 C00Y C011 C01H -148.5(7) . . . . ?
C014 C00Y C017 C01I 0.7(11) . . . . ?
C014 C01K C016 C00Q -179.6(7) . . . . ?
C014 C01K C016 C01I 3.1(11) . . . . ?
C016 C01I C017 C00Y 0.3(11) . . . . ?
C016 C01K C014 C00Y -2.0(11) . . . . ?
C017 C00Y C011 C01D -148.1(7) . . . . ?
C017 C00Y C011 C01H 32.2(11) . . . . ?
C017 C00Y C014 C01K 0.1(11) . . . . ?
C017 C01I C016 C00Q -179.7(7) . . . . ?
C017 C01I C016 C01K -2.3(11) . . . . ?
C36 C37 C38 C39 -178.6(8) . . . . ?
C36 C37 C42 C41 178.4(7) . . . . ?
C37 C38 C39 C40 0.4(15) . . . . ?
C38 C37 C42 C41 0.5(13) . . . . ?
C38 C39 C40 C41 0.0(14) . . . . ?
C38 C39 C40 C43 -179.9(8) . . . . ?
C39 C40 C41 C42 -0.1(13) . . . . ?
C39 C40 C43 C44 -1.7(13) . . . . ?
C39 C40 C43 C48 176.7(9) . . . . ?
C40 C41 C42 C37 -0.1(13) . . . . ?
C40 C43 C44 C45 179.5(8) . . . . ?
C40 C43 C48 C47 179.9(8) . . . . ?
C41 C40 C43 C44 178.4(8) . . . . ?
C41 C40 C43 C48 -3.1(13) . . . . ?
C42 C37 C38 C39 -0.6(13) . . . . ?
C43 C40 C41 C42 179.7(8) . . . . ?
C43 C44 C45 C46 -1.0(13) . . . . ?
C44 C43 C48 C47 -1.6(14) . . . . ?
C44 C45 C46 C47 1.5(12) . . . . ?
C44 C45 C46 C49 -175.2(7) . . . . ?
C45 C46 C47 C48 -2.0(13) . . . . ?
C45 C46 C49 O12 178.0(7) . . . . ?
C45 C46 C49 O13 -2.2(10) . . . . ?
C46 C47 C48 C43 2.2(14) . . . . ?
C47 C46 C49 O12 1.4(11) . . . . ?
C47 C46 C49 O13 -178.9(7) . . . . ?
C48 C43 C44 C45 1.0(13) . . . . ?
C49 C46 C47 C48 174.7(8) . . . . ?
C50 N3 C54 C53 -2.4(11) . . . . ?
C50 C51 C52 C53 -3.5(11) . . . . ?
C50 C51 C52 C55 175.6(7) . . . . ?
C51 C52 C53 C54 3.8(11) . . . . ?
C51 C52 C55 C56 -28.8(12) . . . . ?
C52 C53 C54 N3 -0.9(12) . . . . ?
C52 C55 C56 C69 -177.4(7) . . . . ?
C53 C52 C55 C56 150.3(8) . . . . ?
C54 N3 C50 C51 2.8(10) . . . . ?
C55 C52 C53 C54 -175.3(7) . . . . ?
C55 C56 C69 C68 -125.6(9) . . . . ?
C55 C56 C69 C70 52.8(12) . . . . ?
C56 C69 C70 C57 4.1(12) . . . . ?
C56 C69 C70 C61 -178.6(7) . . . . ?
C57 C58 C59 C60 -1.2(15) . . . . ?
C58 C57 C70 C61 3.5(13) . . . . ?
C58 C57 C70 C69 -179.1(9) . . . . ?
C58 C59 C60 C61 2.8(14) . . . . ?
C59 C60 C61 C62 178.7(8) . . . . ?
C59 C60 C61 C70 -1.2(13) . . . . ?
C60 C61 C62 C63 178.2(8) . . . . ?
C60 C61 C62 C83 -0.1(12) . . . . ?
C60 C61 C70 C57 -2.0(12) . . . . ?
C60 C61 C70 C69 -179.4(8) . . . . ?
C61 C62 C63 C64 -179.6(9) . . . . ?
C61 C62 C63 C68 2.5(13) . . . . ?
C61 C62 C83 C82 -82.2(11) . . . . ?
C61 C62 C83 C84 95.9(10) . . . . ?
C62 C61 C70 C57 178.2(8) . . . . ?
C62 C61 C70 C69 0.7(12) . . . . ?
C62 C63 C64 C65 178.2(10) . . . . ?
C62 C63 C68 C67 -179.7(9) . . . . ?
C62 C63 C68 C69 -1.9(14) . . . . ?
C62 C83 C84 C71 -1.9(12) . . . . ?
C62 C83 C84 C75 179.0(7) . . . . ?
C63 C62 C83 C82 99.5(10) . . . . ?
C63 C62 C83 C84 -82.4(11) . . . . ?
C63 C64 C65 C66 2.6(19) . . . . ?
C63 C68 C69 C56 179.3(8) . . . . ?
C63 C68 C69 C70 0.8(14) . . . . ?
C64 C63 C68 C67 2.3(15) . . . . ?
C64 C63 C68 C69 -179.9(9) . . . . ?
C64 C65 C66 C67 0(2) . . . . ?
C65 C66 C67 C68 -1.8(19) . . . . ?
C66 C67 C68 C63 0.5(17) . . . . ?
C66 C67 C68 C69 -177.3(11) . . . . ?
C67 C68 C69 C56 -3.0(14) . . . . ?
C67 C68 C69 C70 178.5(9) . . . . ?
C68 C63 C64 C65 -3.9(16) . . . . ?
C68 C69 C70 C57 -177.5(8) . . . . ?
C68 C69 C70 C61 -0.2(12) . . . . ?
C70 C57 C58 C59 -1.9(15) . . . . ?
C70 C61 C62 C63 -1.9(12) . . . . ?
C70 C61 C62 C83 179.8(7) . . . . ?
C71 C72 C73 C74 3.7(13) . . . . ?
C72 C71 C84 C75 -0.5(12) . . . . ?
C72 C71 C84 C83 -179.7(8) . . . . ?
C72 C73 C74 C75 -5.9(14) . . . . ?
C73 C74 C75 C76 179.1(9) . . . . ?
C73 C74 C75 C84 4.8(13) . . . . ?
C74 C75 C76 C77 -173.7(9) . . . . ?
C74 C75 C76 C85 3.1(13) . . . . ?
C74 C75 C84 C71 -1.5(12) . . . . ?
C74 C75 C84 C83 177.7(8) . . . . ?
C75 C76 C77 C78 177.1(9) . . . . ?
C75 C76 C77 C82 -4.5(14) . . . . ?
C75 C76 C85 C86 62.6(15) . . . . ?
C76 C75 C84 C71 -176.0(7) . . . . ?
C76 C75 C84 C83 3.2(12) . . . . ?
C76 C77 C78 C79 176.6(10) . . . . ?
C76 C77 C82 C81 -176.5(9) . . . . ?
C76 C77 C82 C83 4.7(14) . . . . ?
C76 C85 C86 C87 -176.1(10) . . . . ?
C77 C76 C85 C86 -120.5(12) . . . . ?
C77 C78 C79 C80 1.2(19) . . . . ?
C77 C82 C83 C62 177.0(8) . . . . ?
C77 C82 C83 C84 -1.1(13) . . . . ?
C78 C77 C82 C81 2.0(15) . . . . ?
C78 C77 C82 C83 -176.8(9) . . . . ?
C78 C79 C80 C81 -0.5(18) . . . . ?
C79 C80 C81 C82 0.6(17) . . . . ?
C80 C81 C82 C77 -1.4(16) . . . . ?
C80 C81 C82 C83 177.4(10) . . . . ?
C81 C82 C83 C62 -1.7(13) . . . . ?
C81 C82 C83 C84 -179.8(8) . . . . ?
C82 C77 C78 C79 -1.9(17) . . . . ?
C82 C83 C84 C71 176.2(8) . . . . ?
C82 C83 C84 C75 -3.0(12) . . . . ?
C83 C62 C63 C64 -1.2(13) . . . . ?
C83 C62 C63 C68 -179.2(8) . . . . ?
C84 C71 C72 C73 -0.5(13) . . . . ?
C84 C75 C76 C77 0.6(13) . . . . ?
C84 C75 C76 C85 177.3(8) . . . . ?
C85 C76 C77 C78 0.2(15) . . . . ?
C85 C76 C77 C82 178.7(8) . . . . ?
C85 C86 C87 C88 177.5(13) . . . . ?
C85 C86 C87 C91 -7(2) . . . . ?
C86 C87 C88 C89 177.1(11) . . . . ?
C86 C87 C91 C90 -176.5(11) . . . . ?
C87 C88 C89 N2 2(2) . . . . ?
C88 C87 C91 C90 -0.8(19) . . . . ?
C89 N2 C90 C91 6.8(16) . . . . ?
C90 N2 C89 C88 -6.1(16) . . . . ?
C91 C87 C88 C89 2(2) . . . . ?
Co1 O1 C22 O2 -1.2(8) . . . . ?
Co1 O1 C22 C23 179.0(4) . . . . ?
Co1 O2 C22 O1 0.5(10) 7_566 . . . ?
Co1 O2 C22 C23 -179.6(4) 7_566 . . . ?
Co1 O4 C35 O5 -3.3(9) 6_566 . . . ?
Co1 O4 C35 C32 172.7(4) 6_566 . . . ?
Co1 O5 C35 O4 3.5(9) 4_546 . . . ?
Co1 O5 C35 C32 -172.5(4) 4_546 . . . ?
Co1 N1 C1 C2 -175.0(6) . . . . ?
Co1 N1 C5 C4 174.6(7) . . . . ?
O1 C22 C23 C24 175.1(6) . . . . ?
O1 C22 C23 C28 -8.5(9) . . . . ?
O2 C22 C23 C24 -4.8(9) . . . . ?
O2 C22 C23 C28 171.7(6) . . . . ?
N1 C1 C2 C3 0.2(14) . . . . ?
C1 N1 C5 C4 -8.6(13) . . . . ?
C1 C2 C3 C4 -8.2(13) . . . . ?
C1 C2 C3 C6 177.2(8) . . . . ?
C2 C3 C4 C5 7.5(14) . . . . ?
C2 C3 C6 C7 -3.4(15) . . . . ?
C3 C4 C5 N1 1.0(15) . . . . ?
C3 C6 C7 C20 -179.7(8) . . . . ?
C4 C3 C6 C7 -177.8(10) . . . . ?
C5 N1 C1 C2 8.2(12) . . . . ?
C6 C3 C4 C5 -177.7(9) . . . . ?
C6 C7 C20 C19 64.5(14) . . . . ?
C6 C7 C20 C21 -116.9(11) . . . . ?
C7 C20 C21 C8 -1.3(16) . . . . ?
C7 C20 C21 C12 -177.9(9) . . . . ?
C8 C9 C10 C11 -3(2) . . . . ?
C9 C8 C21 C12 -2(2) . . . . ?
C9 C8 C21 C20 -178.4(13) . . . . ?
C9 C10 C11 C12 4(2) . . . . ?
C10 C11 C12 C13 178.2(12) . . . . ?
C10 C11 C12 C21 -4(2) . . . . ?
C11 C12 C13 C13 -1.8(15) . . . 2 ?
C11 C12 C13 C14 -179.2(10) . . . . ?
C11 C12 C21 C8 2.7(18) . . . . ?
C11 C12 C21 C20 179.3(11) . . . . ?
C12 C13 C14 C15 178.2(9) . . . . ?
C12 C13 C14 C19 -1.2(13) . . . . ?
C13 C12 C21 C8 -179.6(11) . . . . ?
C13 C12 C21 C20 -2.9(17) . . . . ?
C13 C13 C14 C15 0.9(13) 2 . . . ?
C13 C13 C14 C19 -178.6(8) 2 . . . ?
C13 C14 C15 C16 -179.2(10) . . . . ?
C13 C14 C19 C18 176.2(8) . . . . ?
C13 C14 C19 C20 -0.9(13) . . . . ?
C14 C15 C16 C17 1.7(17) . . . . ?
C14 C19 C20 C7 179.7(8) . . . . ?
C14 C19 C20 C21 1.1(14) . . . . ?
C15 C14 C19 C18 -3.2(13) . . . . ?
C15 C14 C19 C20 179.7(8) . . . . ?
C15 C16 C17 C18 -0.5(18) . . . . ?
C16 C17 C18 C19 -2.7(17) . . . . ?
C17 C18 C19 C14 4.5(15) . . . . ?
C17 C18 C19 C20 -178.4(10) . . . . ?
C18 C19 C20 C7 2.7(14) . . . . ?
C18 C19 C20 C21 -175.9(9) . . . . ?
C19 C14 C15 C16 0.2(15) . . . . ?
C19 C20 C21 C8 177.4(10) . . . . ?
C19 C20 C21 C12 0.8(15) . . . . ?
C21 C8 C9 C10 2(2) . . . . ?
C21 C12 C13 C13 -179.5(9) . . . 2 ?
C21 C12 C13 C14 3.0(15) . . . . ?
C22 C23 C24 C25 179.0(6) . . . . ?
C22 C23 C28 C27 -179.0(6) . . . . ?
C23 C24 C25 C26 -1.2(11) . . . . ?
C24 C23 C28 C27 -2.5(10) . . . . ?
C24 C25 C26 C27 -0.2(11) . . . . ?
C24 C25 C26 C29 175.1(7) . . . . ?
C25 C26 C27 C28 0.3(11) . . . . ?
C25 C26 C29 C30 14.6(11) . . . . ?
C25 C26 C29 C34 -165.1(7) . . . . ?
C26 C27 C28 C23 1.1(10) . . . . ?
C26 C29 C30 C31 -170.9(7) . . . . ?
C26 C29 C34 C33 172.0(6) . . . . ?
C27 C26 C29 C30 -170.4(7) . . . . ?
C27 C26 C29 C34 9.9(11) . . . . ?
C28 C23 C24 C25 2.5(10) . . . . ?
C29 C26 C27 C28 -174.9(7) . . . . ?
C29 C30 C31 C32 -3.3(12) . . . . ?
C30 C29 C34 C33 -7.6(10) . . . . ?
C30 C31 C32 C33 -3.3(11) . . . . ?
C30 C31 C32 C35 174.9(6) . . . . ?
C31 C32 C33 C34 4.4(10) . . . . ?
C31 C32 C35 O4 -177.4(6) . . . . ?
C31 C32 C35 O5 -1.2(9) . . . . ?
C32 C33 C34 C29 1.2(10) . . . . ?
C33 C32 C35 O4 0.7(9) . . . . ?
C33 C32 C35 O5 177.0(6) . . . . ?
C34 C29 C30 C31 8.7(11) . . . . ?
C35 C32 C33 C34 -173.7(6) . . . . ?
C92 N4 C94 O15 -172.5(11) . . . . ?
C93 N4 C94 O15 0(2) . . . . ?
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 -0.958 -0.368 -0.427 10176.6 1756.6 '40 C3H7NO'
