# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_22019009zghy4_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1889317'
loop_
_audit_author_name
_audit_author_address
'Chuanbin Fan'
;Ocean University of China
China
;
_audit_update_record             
;
2019-01-08 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_audit_creation_date             2019-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H21 Co N7 O8, 2(H2 O)'
_chemical_formula_sum            'C29 H25 Co N7 O10'
_chemical_formula_weight         690.49
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9911(13)
_cell_length_b                   15.8935(13)
_cell_length_c                   14.8351(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.145(4)
_cell_angle_gamma                90
_cell_volume                     2982.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7206
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.204
_cell_measurement_theta_min      2.280
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1366 before and 0.0681 after correction. The Ratio of minimum to maximum transmission is 0.8829. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27248
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.421
_diffrn_reflns_theta_min         2.278
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.978
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4480
_reflns_number_total             6001
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6001
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.021
_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)+(0.0545P)²+4.2359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1341
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O9(H9A,H9B), O10(H10A,H10B)
2.b Rotating group:
 O3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7A), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16),
 C17(H17), C19(H19), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29)
2.d Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.21477(3) 0.25942(3) 0.40941(3) 0.02239(14) Uani 1 1 d . . . . .
O1 O 0.18421(18) 0.18833(14) 0.51889(15) 0.0281(5) Uani 1 1 d . . . . .
O2 O 0.1098(2) 0.19449(17) 0.64027(17) 0.0391(6) Uani 1 1 d . . . . .
O3 O 0.23436(18) 0.34163(14) 0.30598(16) 0.0302(5) Uani 1 1 d . . . . .
H3A H 0.194036 0.326695 0.250740 0.045 Uiso 1 1 d GR . . . .
H3B H 0.300057 0.337982 0.296708 0.045 Uiso 1 1 d GR . . . .
O4 O 0.1250(2) 0.57634(16) 0.5300(2) 0.0519(8) Uani 1 1 d . . . . .
O5 O 0.51781(18) 0.52579(15) 0.67072(18) 0.0350(6) Uani 1 1 d . . . . .
O6 O 0.57434(17) 0.65157(14) 0.72832(16) 0.0296(5) Uani 1 1 d . . . . .
O7 O 0.3568(2) 0.89885(16) 0.6123(2) 0.0489(8) Uani 1 1 d . . . . .
H7 H 0.340394 0.950069 0.609092 0.073 Uiso 1 1 calc GR . . . .
O8 O 0.1988(2) 0.88495(17) 0.51730(19) 0.0440(7) Uani 1 1 d . . . . .
N1 N 0.1662(2) 0.35450(17) 0.49340(19) 0.0267(6) Uani 1 1 d . . . . .
N2 N 0.2659(2) 0.15092(16) 0.35009(18) 0.0247(6) Uani 1 1 d . . . . .
N3 N 0.3066(2) 0.01890(16) 0.32999(18) 0.0231(6) Uani 1 1 d . . . . .
N4 N 0.6259(2) -0.28228(17) 0.51575(19) 0.0261(6) Uani 1 1 d . . . . .
N5 N 0.4734(2) -0.25099(16) 0.42140(18) 0.0226(6) Uani 1 1 d . . . . .
N6 N 0.1109(2) -0.23882(16) 0.24287(17) 0.0209(6) Uani 1 1 d . . . . .
N7 N -0.0513(2) -0.25782(17) 0.15956(18) 0.0239(6) Uani 1 1 d . . . . .
C1 C 0.5055(3) 0.6026(2) 0.6808(2) 0.0264(7) Uani 1 1 d . . . . .
C2 C 0.4002(3) 0.6411(2) 0.6337(2) 0.0251(7) Uani 1 1 d . . . . .
C3 C 0.3880(3) 0.7275(2) 0.6248(2) 0.0264(7) Uani 1 1 d . . . . .
H3 H 0.445691 0.763600 0.649946 0.032 Uiso 1 1 calc R . . . .
C4 C 0.2919(3) 0.7616(2) 0.5794(2) 0.0262(7) Uani 1 1 d . . . . .
C5 C 0.2059(3) 0.7097(2) 0.5462(2) 0.0308(8) Uani 1 1 d . . . . .
H5 H 0.139929 0.732961 0.515248 0.037 Uiso 1 1 calc R . . . .
C6 C 0.2171(3) 0.6235(2) 0.5587(2) 0.0310(8) Uani 1 1 d . . . . .
C7 C 0.3142(3) 0.5884(2) 0.5998(2) 0.0273(7) Uani 1 1 d . . . . .
H7A H 0.322125 0.529081 0.604871 0.033 Uiso 1 1 calc R . . . .
C8 C 0.2769(3) 0.8543(2) 0.5663(2) 0.0315(8) Uani 1 1 d . . . . .
C9 C 0.1286(3) 0.4902(2) 0.5452(3) 0.0383(10) Uani 1 1 d . . . . .
C10 C 0.1647(3) 0.4384(2) 0.4833(3) 0.0335(8) Uani 1 1 d . . . . .
H10 H 0.188483 0.462798 0.433181 0.040 Uiso 1 1 calc R . . . .
C11 C 0.0889(3) 0.4557(3) 0.6152(3) 0.0421(10) Uani 1 1 d . . . . .
H11 H 0.060203 0.490418 0.655518 0.051 Uiso 1 1 calc R . . . .
C12 C 0.0916(3) 0.3699(2) 0.6255(3) 0.0369(9) Uani 1 1 d . . . . .
H12 H 0.066096 0.344268 0.674082 0.044 Uiso 1 1 calc R . . . .
C13 C 0.1316(3) 0.3215(2) 0.5646(2) 0.0275(8) Uani 1 1 d . . . . .
C14 C 0.1418(3) 0.2269(2) 0.5753(2) 0.0289(8) Uani 1 1 d . . . . .
C15 C 0.2453(3) 0.0720(2) 0.3663(2) 0.0254(7) Uani 1 1 d . . . . .
H15 H 0.194221 0.054586 0.399120 0.031 Uiso 1 1 calc R . . . .
C16 C 0.3432(3) 0.1489(2) 0.2998(2) 0.0275(7) Uani 1 1 d . . . . .
H16 H 0.372997 0.196847 0.277179 0.033 Uiso 1 1 calc R . . . .
C17 C 0.3702(3) 0.0679(2) 0.2876(2) 0.0267(7) Uani 1 1 d . . . . .
H17 H 0.422092 0.048718 0.256464 0.032 Uiso 1 1 calc R . . . .
C18 C 0.3023(2) -0.07079(19) 0.3328(2) 0.0223(7) Uani 1 1 d . . . . .
C19 C 0.2090(2) -0.1099(2) 0.2916(2) 0.0232(7) Uani 1 1 d . . . . .
H19 H 0.148549 -0.077708 0.263636 0.028 Uiso 1 1 calc R . . . .
C20 C 0.2046(2) -0.1972(2) 0.2916(2) 0.0222(7) Uani 1 1 d . . . . .
C21 C 0.2911(2) -0.24425(19) 0.3352(2) 0.0211(6) Uani 1 1 d . . . . .
H21 H 0.286775 -0.303848 0.337592 0.025 Uiso 1 1 calc R . . . .
C22 C 0.3844(2) -0.20308(19) 0.3755(2) 0.0209(7) Uani 1 1 d . . . . .
C23 C 0.3916(2) -0.1159(2) 0.3734(2) 0.0230(7) Uani 1 1 d . . . . .
H23 H 0.456343 -0.088054 0.399287 0.028 Uiso 1 1 calc R . . . .
C24 C 0.0150(2) -0.2041(2) 0.2084(2) 0.0226(7) Uani 1 1 d . . . . .
H24 H -0.002242 -0.147340 0.218505 0.027 Uiso 1 1 calc R . . . .
C25 C 0.0052(3) -0.3313(2) 0.1607(2) 0.0298(8) Uani 1 1 d . . . . .
H25 H -0.021649 -0.381791 0.129854 0.036 Uiso 1 1 calc R . . . .
C26 C 0.1043(3) -0.3209(2) 0.2120(2) 0.0289(8) Uani 1 1 d . . . . .
H26 H 0.158817 -0.361950 0.224400 0.035 Uiso 1 1 calc R . . . .
C27 C 0.5585(2) -0.2222(2) 0.4824(2) 0.0243(7) Uani 1 1 d . . . . .
H27 H 0.569013 -0.164701 0.499660 0.029 Uiso 1 1 calc R . . . .
C28 C 0.4867(3) -0.3369(2) 0.4159(3) 0.0365(9) Uani 1 1 d . . . . .
H28 H 0.439694 -0.375628 0.378682 0.044 Uiso 1 1 calc R . . . .
C29 C 0.5799(3) -0.3548(2) 0.4739(3) 0.0342(9) Uani 1 1 d . . . . .
H29 H 0.609609 -0.409467 0.484578 0.041 Uiso 1 1 calc R . . . .
O9 O 0.7226(2) 0.46219(18) 0.6872(2) 0.0528(8) Uani 1 1 d . . . . .
H9A H 0.773585 0.493019 0.718639 0.079 Uiso 1 1 d G . . . .
H9B H 0.662734 0.478796 0.698122 0.079 Uiso 1 1 d G . . . .
O10 O 0.3365(2) 1.06360(15) 0.60746(18) 0.0376(6) Uani 1 1 d . . . . .
H10A H 0.362241 1.086168 0.661292 0.056 Uiso 1 1 d G . . . .
H10B H 0.278320 1.089277 0.580985 0.056 Uiso 1 1 d G . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.089(2) . ?
Co1 O3 2.075(2) . ?
Co1 N1 2.143(3) . ?
Co1 N2 2.111(3) . ?
Co1 N4 2.146(3) 3_656 ?
Co1 N7 2.155(3) 2 ?
O1 C14 1.260(4) . ?
O2 C14 1.246(4) . ?
O3 H3A 0.8984 . ?
O3 H3B 0.8967 . ?
O4 C6 1.394(4) . ?
O4 C9 1.387(4) . ?
O5 C1 1.244(4) . ?
O6 C1 1.271(4) . ?
O7 H7 0.8400 . ?
O7 C8 1.312(4) . ?
O8 C8 1.208(4) . ?
N1 C10 1.342(4) . ?
N1 C13 1.345(4) . ?
N2 C15 1.316(4) . ?
N2 C16 1.382(4) . ?
N3 C15 1.353(4) . ?
N3 C17 1.386(4) . ?
N3 C18 1.428(4) . ?
N4 C27 1.314(4) . ?
N4 C29 1.379(4) . ?
N5 C22 1.422(4) . ?
N5 C27 1.341(4) . ?
N5 C28 1.382(4) . ?
N6 C20 1.429(4) . ?
N6 C24 1.352(4) . ?
N6 C26 1.378(4) . ?
N7 C24 1.308(4) . ?
N7 C25 1.377(4) . ?
C1 C2 1.516(4) . ?
C2 C3 1.385(5) . ?
C2 C7 1.395(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(5) . ?
C4 C5 1.386(5) . ?
C4 C8 1.494(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(5) . ?
C6 C7 1.387(5) . ?
C7 H7A 0.9500 . ?
C9 C10 1.391(5) . ?
C9 C11 1.375(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.371(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(5) . ?
C13 C14 1.514(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.357(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(4) . ?
C18 C23 1.380(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(4) . ?
C20 C21 1.382(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(4) . ?
C22 C23 1.390(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.349(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.346(5) . ?
C29 H29 0.9500 . ?
O9 H9A 0.8697 . ?
O9 H9B 0.8702 . ?
O10 H10A 0.8699 . ?
O10 H10B 0.8703 . ?

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 N1 78.24(10) . . ?
O1 Co1 N2 90.90(10) . . ?
O1 Co1 N4 91.19(10) . 3_656 ?
O1 Co1 N7 87.67(9) . 2 ?
O3 Co1 O1 172.97(9) . . ?
O3 Co1 N1 95.04(10) . . ?
O3 Co1 N2 95.92(10) . . ?
O3 Co1 N4 90.57(10) . 3_656 ?
O3 Co1 N7 90.13(10) . 2 ?
N1 Co1 N4 87.52(10) . 3_656 ?
N1 Co1 N7 88.68(10) . 2 ?
N2 Co1 N1 168.74(11) . . ?
N2 Co1 N4 89.79(10) . 3_656 ?
N2 Co1 N7 93.87(10) . 2 ?
N4 Co1 N7 176.18(10) 3_656 2 ?
C14 O1 Co1 116.2(2) . . ?
Co1 O3 H3A 111.3 . . ?
Co1 O3 H3B 110.7 . . ?
H3A O3 H3B 102.8 . . ?
C9 O4 C6 119.1(3) . . ?
C8 O7 H7 109.5 . . ?
C10 N1 Co1 129.4(3) . . ?
C10 N1 C13 118.5(3) . . ?
C13 N1 Co1 112.1(2) . . ?
C15 N2 Co1 127.4(2) . . ?
C15 N2 C16 106.2(3) . . ?
C16 N2 Co1 125.5(2) . . ?
C15 N3 C17 107.2(3) . . ?
C15 N3 C18 125.5(3) . . ?
C17 N3 C18 127.3(3) . . ?
C27 N4 Co1 123.6(2) . 3_656 ?
C27 N4 C29 104.7(3) . . ?
C29 N4 Co1 130.0(2) . 3_656 ?
C27 N5 C22 126.6(3) . . ?
C27 N5 C28 106.4(3) . . ?
C28 N5 C22 126.9(3) . . ?
C24 N6 C20 127.5(3) . . ?
C24 N6 C26 106.2(3) . . ?
C26 N6 C20 125.9(3) . . ?
C24 N7 Co1 129.3(2) . 2_545 ?
C24 N7 C25 105.3(3) . . ?
C25 N7 Co1 125.3(2) . 2_545 ?
O5 C1 O6 125.0(3) . . ?
O5 C1 C2 117.9(3) . . ?
O6 C1 C2 117.1(3) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 C7 119.7(3) . . ?
C7 C2 C1 119.2(3) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 C8 121.7(3) . . ?
C5 C4 C8 118.0(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(3) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 O4 115.7(3) . . ?
C5 C6 C7 120.9(3) . . ?
C7 C6 O4 123.3(3) . . ?
C2 C7 H7A 120.3 . . ?
C6 C7 C2 119.4(3) . . ?
C6 C7 H7A 120.3 . . ?
O7 C8 C4 113.6(3) . . ?
O8 C8 O7 123.5(3) . . ?
O8 C8 C4 122.9(3) . . ?
O4 C9 C10 118.7(4) . . ?
C11 C9 O4 120.8(4) . . ?
C11 C9 C10 120.3(4) . . ?
N1 C10 C9 120.8(4) . . ?
N1 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C9 C11 H11 120.8 . . ?
C12 C11 C9 118.4(4) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.1(4) . . ?
C13 C12 H12 120.4 . . ?
N1 C13 C12 122.8(3) . . ?
N1 C13 C14 115.6(3) . . ?
C12 C13 C14 121.6(3) . . ?
O1 C14 C13 117.1(3) . . ?
O2 C14 O1 125.9(3) . . ?
O2 C14 C13 117.0(3) . . ?
N2 C15 N3 111.1(3) . . ?
N2 C15 H15 124.4 . . ?
N3 C15 H15 124.4 . . ?
N2 C16 H16 125.2 . . ?
C17 C16 N2 109.6(3) . . ?
C17 C16 H16 125.2 . . ?
N3 C17 H17 127.0 . . ?
C16 C17 N3 105.9(3) . . ?
C16 C17 H17 127.0 . . ?
C19 C18 N3 118.3(3) . . ?
C19 C18 C23 121.9(3) . . ?
C23 C18 N3 119.8(3) . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 118.9(3) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 N6 119.5(3) . . ?
C21 C20 N6 119.7(3) . . ?
C21 C20 C19 120.7(3) . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.0(3) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 N5 119.3(3) . . ?
C21 C22 C23 121.2(3) . . ?
C23 C22 N5 119.5(3) . . ?
C18 C23 C22 118.2(3) . . ?
C18 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
N6 C24 H24 123.9 . . ?
N7 C24 N6 112.2(3) . . ?
N7 C24 H24 123.9 . . ?
N7 C25 H25 125.1 . . ?
C26 C25 N7 109.9(3) . . ?
C26 C25 H25 125.1 . . ?
N6 C26 H26 126.8 . . ?
C25 C26 N6 106.4(3) . . ?
C25 C26 H26 126.8 . . ?
N4 C27 N5 112.5(3) . . ?
N4 C27 H27 123.8 . . ?
N5 C27 H27 123.8 . . ?
N5 C28 H28 127.0 . . ?
C29 C28 N5 106.1(3) . . ?
C29 C28 H28 127.0 . . ?
N4 C29 H29 124.8 . . ?
C28 C29 N4 110.3(3) . . ?
C28 C29 H29 124.8 . . ?
H9A O9 H9B 109.5 . . ?
H10A O10 H10B 109.5 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.610
1 1 0 2.058
0 2 0 2.563
1 2 0 3.027
-2 1 1 3.455
0 1 1 1.905

_platon_squeeze_details          
;
TITL 22019009zghy4_0m_a.res in P2(1)/c
CELL   12.9911   15.8935   14.8351     90.00    103.14     90.00
SPGR P21/c
# Solvent Accessible Volume =       142
# Electrons Found in S.A.V. =        55
# Note: Atoms in Void as Cxxx and Qxxx all others
Q101 0.975 0.064 0.607 !       5.32 eA-3
Q102 0.940 0.505 0.035 !       5.28 eA-3
C103 0.925 0.966 0.299 !       5.08 eA-3
Q104 0.350 0.505 0.214 !       1.09 eA-3
Q105 0.764 0.748 0.164 !       0.99 eA-3
Q106 0.954 0.591 0.878 !       0.88 eA-3
Q107 0.144 0.595 0.469 !       0.60 eA-3
Q108 0.018 0.967 0.514 !       0.58 eA-3
Q109 0.878 0.452 0.021 !       0.56 eA-3
Q110 0.075 0.551 0.836 !       0.55 eA-3
Q111 0.125 0.999 0.547 !       0.55 eA-3
;
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 0.000 0.500 0.000 71 28 ' '
2 0.000 1.000 0.500 71 28 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_22019009zghy6_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2195511'
loop_
_audit_author_name
_audit_author_address
'Gao Qian'
;Ocean University of China
China
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_audit_creation_date             2022-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H19 Co2 N5 O8'
_chemical_formula_sum            'C27 H19 Co2 N5 O8'
_chemical_formula_weight         659.33
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
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'

_cell_length_a                   21.4068(7)
_cell_length_b                   30.3931(11)
_cell_length_c                   14.7301(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.833(2)
_cell_angle_gamma                90
_cell_volume                     9305.7(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4058
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.871
_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_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.941
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6818
_reflns_number_total             9498
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.054
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_
_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_
_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

_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
;
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 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2gq_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2175237'
loop_
_audit_author_name
_audit_author_address
'Gao Qian'
;Ocean University of China
China
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_audit_creation_date             2022-05-12
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H72 Co3 N18 O16'
_chemical_formula_sum            'C100 H72 Co3 N18 O16'
_chemical_formula_weight         1958.54
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   22.2002(13)
_cell_length_b                   20.6167(12)
_cell_length_c                   41.730(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.495(2)
_cell_angle_gamma                90
_cell_volume                     18780.2(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9528
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.083
_cell_measurement_theta_min      2.261
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0825 before and 0.0717 after correction. The Ratio of minimum to maximum transmission is 0.8393. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8056
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            101584
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.484
_diffrn_reflns_theta_min         1.886
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12899
_reflns_number_total             19268
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.612
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1236
_refine_ls_number_reflns         19268
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.051
_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)+(0.0578P)²+96.6038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1737
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C18)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Rotating group:
 O12(H12A,H12B), O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C21(H21), C61(H61), C25(H25), C96(H96), C62(H62), C91(H91),
 C46(H46), C64(H64), C26(H26), C93(H93), C67(H67), C35(H35), C38(H38), C89(H89),
  C51(H51), C66(H66), C97(H97), C48(H48), C98(H98), C47(H47), C55(H55),
 C28(H28), C56(H56), C37(H37), C58(H58), C65(H65), C43(H43), C1(H1), C23(H23),
 C44(H44), C68(H68), C52(H52), C59(H59), C6(H6), C41(H41), C5(H5), C33(H33),
 C34(H34), C8(H8), C9(H9), C53(H53), C3(H3), C71(H71), C2(H2), C50(H50),
 C40(H40), C49(H49), C15(H15), C82(H82), C83(H83), C70(H70), C80(H80), C84(H84),
  C14(H14), C79(H79), C11(H11), C86(H86), C85(H85), C69(H69), C12(H12),
 C76(H76), C77(H77), C74(H74), C73(H73), C17(H17), C18(H18), C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Co3 Co 1.05030(3) 0.48932(3) 0.63137(2) 0.02538(14) Uani 1 1 d . . . . .
Co1 Co 0.45756(3) 0.50724(3) 0.36346(2) 0.02746(14) Uani 1 1 d . . . . .
Co2 Co 0.70957(3) 0.60849(3) 0.51158(2) 0.03644(16) Uani 1 1 d . . . . .
O11 O 1.01552(13) 0.53648(13) 0.58808(6) 0.0297(6) Uani 1 1 d . . . . .
O14 O 0.98756(14) 0.69466(13) 0.46570(6) 0.0316(7) Uani 1 1 d . . . . .
O2 O 0.49329(13) 0.45898(14) 0.40522(7) 0.0320(7) Uani 1 1 d . . . . .
O5 O 0.57405(14) 0.43014(13) 0.67461(7) 0.0325(7) Uani 1 1 d . . . . .
O16 O 0.92030(14) 0.56892(13) 0.32819(6) 0.0318(7) Uani 1 1 d . . . . .
O12 O 1.14196(14) 0.50342(15) 0.61959(7) 0.0377(7) Uani 1 1 d . . . . .
H12A H 1.168867 0.518077 0.637006 0.057 Uiso 1 1 d R U . . .
H12B H 1.141866 0.535801 0.604928 0.057 Uiso 1 1 d R U . . .
O4 O 0.52939(15) 0.32150(14) 0.53288(7) 0.0379(7) Uani 1 1 d . . . . .
O3 O 0.42579(14) 0.38690(15) 0.41779(7) 0.0403(8) Uani 1 1 d . . . . .
O15 O 0.91455(16) 0.67214(14) 0.31178(7) 0.0420(8) Uani 1 1 d . . . . .
O6 O 0.59017(17) 0.32602(14) 0.68732(7) 0.0437(8) Uani 1 1 d . . . . .
O9 O 0.78374(15) 0.62149(17) 0.48777(8) 0.0474(9) Uani 1 1 d . . . . .
N13 N 0.56073(16) 0.92866(16) 0.16102(8) 0.0290(8) Uani 1 1 d . . . . .
N9 N 0.54605(15) 0.40320(16) 0.61122(8) 0.0260(7) Uani 1 1 d . . . . .
O8 O 0.66271(15) 0.53334(16) 0.53013(7) 0.0429(8) Uani 1 1 d . . . . .
O13 O 1.09311(15) 0.58515(18) 0.57042(8) 0.0515(9) Uani 1 1 d . . . . .
O7 O 0.67244(15) 0.52880(16) 0.47877(7) 0.0422(8) Uani 1 1 d . . . . .
N12 N 0.57305(16) 0.86732(16) 0.20497(8) 0.0279(8) Uani 1 1 d . . . . .
N18 N 0.95201(15) 0.60289(16) 0.39045(8) 0.0264(7) Uani 1 1 d . . . . .
O10 O 0.80321(15) 0.56737(19) 0.53363(8) 0.0521(9) Uani 1 1 d . . . . .
N6 N 0.63097(16) 0.54369(16) 0.33432(8) 0.0295(8) Uani 1 1 d . . . . .
O1 O 0.36844(15) 0.47833(17) 0.37295(9) 0.0517(9) Uani 1 1 d . . . . .
H1A H 0.340633 0.485606 0.355595 0.078 Uiso 1 1 d R U . . .
H1B H 0.357825 0.503568 0.387836 0.078 Uiso 1 1 d R U . . .
N5 N 0.55061(16) 0.52593(16) 0.35766(8) 0.0293(8) Uani 1 1 d . . . . .
N2 N 0.43038(17) 0.36663(16) 0.28785(9) 0.0332(8) Uani 1 1 d . . . . .
N11 N 0.61574(17) 0.71881(17) 0.43436(8) 0.0325(8) Uani 1 1 d . . . . .
N10 N 0.65016(17) 0.66599(18) 0.47980(8) 0.0352(9) Uani 1 1 d . . . . .
N7 N 0.87393(16) 0.54504(18) 0.15730(8) 0.0310(8) Uani 1 1 d . . . . .
N8 N 0.95574(17) 0.52628(17) 0.13566(8) 0.0322(8) Uani 1 1 d . . . . .
N1 N 0.44871(18) 0.42768(17) 0.33198(9) 0.0370(9) Uani 1 1 d . . . . .
N14 N 0.71761(19) 0.6709(2) 0.55067(9) 0.0446(10) Uani 1 1 d . . . . .
C95 C 0.9672(2) 0.6804(2) 0.43306(9) 0.0286(9) Uani 1 1 d . . . . .
C20 C 0.51347(19) 0.4142(2) 0.45768(9) 0.0271(9) Uani 1 1 d . . . . .
N15 N 0.72175(18) 0.70483(19) 0.60158(10) 0.0423(10) Uani 1 1 d . . . . .
C63 C 0.58276(19) 0.84825(19) 0.23850(9) 0.0271(9) Uani 1 1 d . . . . .
C30 C 0.56780(19) 0.3546(2) 0.63128(9) 0.0272(9) Uani 1 1 d . . . . .
C45 C 0.83659(19) 0.5536(2) 0.18173(10) 0.0308(9) Uani 1 1 d . . . . .
C90 C 0.9689(2) 0.65227(19) 0.48833(9) 0.0280(9) Uani 1 1 d . . . . .
C57 C 0.6010(2) 0.78470(19) 0.33751(10) 0.0291(9) Uani 1 1 d . . . . .
C92 C 0.99291(19) 0.5930(2) 0.53823(9) 0.0293(9) Uani 1 1 d . . . . .
C29 C 0.5786(2) 0.2935(2) 0.61949(10) 0.0341(10) Uani 1 1 d . . . . .
H29 H 0.594139 0.259587 0.634054 0.041 Uiso 1 1 calc R U . . .
C36 C 0.66656(19) 0.5530(2) 0.30916(10) 0.0301(9) Uani 1 1 d . . . . .
C21 C 0.5020(2) 0.3704(2) 0.48107(9) 0.0291(9) Uani 1 1 d . . . . .
H21 H 0.468402 0.341283 0.476421 0.035 Uiso 1 1 calc R U . . .
C19 C 0.47361(19) 0.4195(2) 0.42445(10) 0.0285(9) Uani 1 1 d . . . . .
C61 C 0.6051(2) 0.7649(2) 0.27884(10) 0.0307(9) Uani 1 1 d . . . . .
H61 H 0.616391 0.721263 0.284313 0.037 Uiso 1 1 calc R U . . .
C31 C 0.57873(19) 0.3705(2) 0.66742(9) 0.0282(9) Uani 1 1 d . . . . .
C60 C 0.59573(19) 0.80743(19) 0.30341(10) 0.0287(9) Uani 1 1 d . . . . .
C54 C 0.6101(2) 0.7408(2) 0.40122(9) 0.0312(9) Uani 1 1 d . . . . .
N16 N 0.77414(19) 0.7123(2) 0.84324(11) 0.0499(11) Uani 1 1 d . . . . .
C25 C 0.5627(2) 0.4573(2) 0.46505(10) 0.0323(10) Uani 1 1 d . . . . .
H25 H 0.570867 0.486816 0.448887 0.039 Uiso 1 1 calc R U . . .
C96 C 0.9491(2) 0.7305(2) 0.41159(10) 0.0341(10) Uani 1 1 d . . . . .
H96 H 0.947647 0.774021 0.418949 0.041 Uiso 1 1 calc R U . . .
C62 C 0.59841(19) 0.7845(2) 0.24671(10) 0.0299(9) Uani 1 1 d . . . . .
H62 H 0.604497 0.754407 0.230337 0.036 Uiso 1 1 calc R U . . .
C91 C 1.0120(2) 0.6313(2) 0.51437(9) 0.0288(9) Uani 1 1 d . . . . .
H91 H 1.053924 0.642764 0.516010 0.035 Uiso 1 1 calc R U . . .
C46 C 0.8297(2) 0.5802(2) 0.23687(11) 0.0369(10) Uani 1 1 d . . . . .
H46 H 0.848326 0.596155 0.257680 0.044 Uiso 1 1 calc R U . . .
C64 C 0.5753(2) 0.8922(2) 0.26264(10) 0.0352(10) Uani 1 1 d . . . . .
H64 H 0.565521 0.936216 0.257184 0.042 Uiso 1 1 calc R U . . .
C94 C 1.0376(2) 0.5701(2) 0.56778(10) 0.0298(9) Uani 1 1 d . . . . .
C26 C 0.53304(19) 0.3930(2) 0.57927(9) 0.0294(9) Uani 1 1 d . . . . .
H26 H 0.516243 0.427302 0.565239 0.035 Uiso 1 1 calc R U . . .
C100 C 0.9217(2) 0.6298(2) 0.33327(10) 0.0316(10) Uani 1 1 d . . . . .
C99 C 0.9353(2) 0.65090(19) 0.36886(9) 0.0280(9) Uani 1 1 d . . . . .
C93 C 0.9316(2) 0.5788(2) 0.53590(10) 0.0348(10) Uani 1 1 d . . . . .
H93 H 0.918812 0.553288 0.552379 0.042 Uiso 1 1 calc R U . . .
C67 C 0.5475(2) 0.8650(2) 0.15204(10) 0.0353(10) Uani 1 1 d . . . . .
H67 H 0.534863 0.850393 0.130263 0.042 Uiso 1 1 calc R U . . .
C35 C 0.56898(19) 0.5420(2) 0.33042(10) 0.0306(9) Uani 1 1 d . . . . .
H35 H 0.542104 0.551367 0.310514 0.037 Uiso 1 1 calc R U . . .
C38 C 0.6710(2) 0.5754(2) 0.25328(11) 0.0369(10) Uani 1 1 d . . . . .
H38 H 0.650968 0.587887 0.232105 0.044 Uiso 1 1 calc R U . . .
C27 C 0.5435(2) 0.3333(2) 0.56600(9) 0.0305(9) Uani 1 1 d . . . . .
C89 C 0.9076(2) 0.6373(2) 0.48543(10) 0.0345(10) Uani 1 1 d . . . . .
H89 H 0.878916 0.651478 0.467031 0.041 Uiso 1 1 calc R U . . .
C51 C 0.6486(2) 0.6672(2) 0.44800(11) 0.0365(10) Uani 1 1 d . . . . .
H51 H 0.667782 0.636170 0.436327 0.044 Uiso 1 1 calc R U . . .
C66 C 0.5753(2) 0.9281(2) 0.19312(10) 0.0317(10) Uani 1 1 d . . . . .
H66 H 0.585985 0.965591 0.206183 0.038 Uiso 1 1 calc R U . . .
C97 C 0.9333(2) 0.7149(2) 0.37877(10) 0.0337(10) Uani 1 1 d . . . . .
H97 H 0.921022 0.748049 0.363126 0.040 Uiso 1 1 calc R U . . .
C48 C 0.93498(19) 0.5342(2) 0.16305(10) 0.0311(9) Uani 1 1 d . . . . .
H48 H 0.959768 0.532464 0.184143 0.037 Uiso 1 1 calc R U . . .
C98 C 0.9679(2) 0.61718(19) 0.42189(9) 0.0283(9) Uani 1 1 d . . . . .
H98 H 0.980067 0.583237 0.437081 0.034 Uiso 1 1 calc R U . . .
C47 C 0.8634(2) 0.5767(2) 0.21204(10) 0.0389(11) Uani 1 1 d . . . . .
H47 H 0.904965 0.590268 0.215888 0.047 Uiso 1 1 calc R U . . .
C55 C 0.5920(2) 0.6985(2) 0.37590(10) 0.0337(10) Uani 1 1 d . . . . .
H55 H 0.582656 0.654706 0.380056 0.040 Uiso 1 1 calc R U . . .
C28 C 0.5661(2) 0.2828(2) 0.58599(10) 0.0358(10) Uani 1 1 d . . . . .
H28 H 0.573192 0.241522 0.577223 0.043 Uiso 1 1 calc R U . . .
C56 C 0.5875(2) 0.7205(2) 0.34433(10) 0.0338(10) Uani 1 1 d . . . . .
H56 H 0.574929 0.691262 0.326789 0.041 Uiso 1 1 calc R U . . .
C37 C 0.6379(2) 0.5720(2) 0.27840(11) 0.0387(11) Uani 1 1 d . . . . .
H37 H 0.595579 0.582802 0.274452 0.046 Uiso 1 1 calc R U . . .
C22 C 0.5401(2) 0.3696(2) 0.51127(9) 0.0329(10) Uani 1 1 d . . . . .
C88 C 0.8884(2) 0.6009(2) 0.51005(10) 0.0359(10) Uani 1 1 d . . . . .
C42 C 0.7683(2) 0.5604(2) 0.23154(10) 0.0315(9) Uani 1 1 d . . . . .
C58 C 0.6179(2) 0.8266(2) 0.36381(10) 0.0344(10) Uani 1 1 d . . . . .
H58 H 0.626052 0.870858 0.359846 0.041 Uiso 1 1 calc R U . . .
C4 C 0.4185(2) 0.3487(2) 0.25428(10) 0.0323(10) Uani 1 1 d . . . . .
C39 C 0.73370(19) 0.5606(2) 0.25872(10) 0.0301(9) Uani 1 1 d . . . . .
C65 C 0.5821(2) 0.8717(2) 0.29477(10) 0.0343(10) Uani 1 1 d . . . . .
H65 H 0.577271 0.902176 0.311215 0.041 Uiso 1 1 calc R U . . .
C43 C 0.7414(2) 0.5413(2) 0.20036(10) 0.0328(10) Uani 1 1 d . . . . .
H43 H 0.699034 0.530757 0.195937 0.039 Uiso 1 1 calc R U . . .
C1 C 0.4316(2) 0.4276(2) 0.30015(10) 0.0336(10) Uani 1 1 d . . . . .
H1 H 0.421391 0.465433 0.287350 0.040 Uiso 1 1 calc R U . . .
C23 C 0.5889(2) 0.4134(2) 0.51913(10) 0.0359(10) Uani 1 1 d . . . . .
H23 H 0.614122 0.413002 0.540134 0.043 Uiso 1 1 calc R U . . .
C24 C 0.5998(2) 0.4575(2) 0.49557(10) 0.0333(10) Uani 1 1 d . . . . .
C44 C 0.7753(2) 0.5371(2) 0.17534(10) 0.0340(10) Uani 1 1 d . . . . .
H44 H 0.756446 0.523024 0.154202 0.041 Uiso 1 1 calc R U . . .
C68 C 0.5551(2) 0.8267(2) 0.17864(9) 0.0332(10) Uani 1 1 d . . . . .
H68 H 0.549367 0.781040 0.179166 0.040 Uiso 1 1 calc R U . . .
C52 C 0.5958(2) 0.7520(2) 0.45892(10) 0.0388(11) Uani 1 1 d . . . . .
H52 H 0.571981 0.790526 0.456875 0.047 Uiso 1 1 calc R U . . .
C75 C 0.7352(2) 0.7031(2) 0.70365(12) 0.0405(11) Uani 1 1 d . . . . .
C59 C 0.6230(2) 0.8049(2) 0.39579(10) 0.0350(10) Uani 1 1 d . . . . .
H59 H 0.635191 0.833660 0.413560 0.042 Uiso 1 1 calc R U . . .
C6 C 0.3929(2) 0.2688(2) 0.21237(12) 0.0387(11) Uani 1 1 d . . . . .
H6 H 0.381993 0.225371 0.206209 0.046 Uiso 1 1 calc R U . . .
C41 C 0.7287(2) 0.5399(2) 0.31538(11) 0.0355(10) Uani 1 1 d . . . . .
H41 H 0.748664 0.527894 0.336654 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4027(2) 0.2858(2) 0.24509(12) 0.0382(11) Uani 1 1 d . . . . .
H5 H 0.398502 0.254247 0.261114 0.046 Uiso 1 1 calc R U . . .
C33 C 0.6533(2) 0.5276(3) 0.36635(11) 0.0442(12) Uani 1 1 d . . . . .
H33 H 0.695084 0.524729 0.376648 0.053 Uiso 1 1 calc R U . . .
C34 C 0.6031(2) 0.5167(2) 0.38020(11) 0.0406(11) Uani 1 1 d . . . . .
H34 H 0.604401 0.504577 0.402270 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4139(2) 0.3780(2) 0.19834(11) 0.0390(11) Uani 1 1 d . . . . .
H8 H 0.416911 0.410195 0.182437 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4245(2) 0.3953(2) 0.23071(11) 0.0385(11) Uani 1 1 d . . . . .
H9 H 0.435896 0.438472 0.237003 0.046 Uiso 1 1 calc R U . . .
C53 C 0.6169(2) 0.7188(2) 0.48663(11) 0.0408(11) Uani 1 1 d . . . . .
H53 H 0.609751 0.730331 0.507672 0.049 Uiso 1 1 calc R U . . .
C3 C 0.4482(2) 0.3254(2) 0.31387(11) 0.0414(11) Uani 1 1 d . . . . .
H3 H 0.451817 0.279547 0.313102 0.050 Uiso 1 1 calc R U . . .
C81 C 0.7646(2) 0.7083(2) 0.80819(12) 0.0424(11) Uani 1 1 d . . . . .
C7 C 0.3989(2) 0.3147(2) 0.18811(11) 0.0368(10) Uani 1 1 d . . . . .
C72 C 0.7242(2) 0.7035(2) 0.63588(12) 0.0422(11) Uani 1 1 d . . . . .
C71 C 0.7162(2) 0.6530(2) 0.58078(11) 0.0436(12) Uani 1 1 d . . . . .
H71 H 0.711948 0.609381 0.587303 0.052 Uiso 1 1 calc R U . . .
C2 C 0.4595(2) 0.3633(2) 0.34064(12) 0.0413(11) Uani 1 1 d . . . . .
H2 H 0.472947 0.348062 0.362243 0.050 Uiso 1 1 calc R U . . .
C78 C 0.7446(2) 0.7042(2) 0.73995(12) 0.0408(11) Uani 1 1 d . . . . .
C50 C 0.9055(2) 0.5324(3) 0.11104(10) 0.0438(12) Uani 1 1 d . . . . .
H50 H 0.906371 0.528946 0.088427 0.053 Uiso 1 1 calc R U . . .
C40 C 0.7617(2) 0.5446(2) 0.29018(11) 0.0366(10) Uani 1 1 d . . . . .
H40 H 0.804519 0.536593 0.294634 0.044 Uiso 1 1 calc R U . . .
C32 C 0.6485(2) 0.5081(2) 0.50204(11) 0.0377(10) Uani 1 1 d . . . . .
N3 N 0.3590(2) 0.2617(3) 0.05167(14) 0.0769(17) Uani 1 1 d . . . . .
C49 C 0.8549(2) 0.5441(3) 0.12375(10) 0.0450(12) Uani 1 1 d . . . . .
H49 H 0.814358 0.550443 0.112089 0.054 Uiso 1 1 calc R U . . .
C15 C 0.3631(2) 0.3451(3) 0.13028(12) 0.0493(13) Uani 1 1 d . . . . .
H15 H 0.351718 0.386117 0.137681 0.059 Uiso 1 1 calc R U . . .
C87 C 0.8218(2) 0.5952(3) 0.51035(11) 0.0442(12) Uani 1 1 d . . . . .
C10 C 0.3884(2) 0.2984(2) 0.15294(12) 0.0411(11) Uani 1 1 d . . . . .
N17 N 0.7732(2) 0.7518(3) 0.89266(12) 0.0621(13) Uani 1 1 d . . . . .
C82 C 0.7668(2) 0.7645(3) 0.79072(12) 0.0484(13) Uani 1 1 d . . . . .
H82 H 0.775682 0.804678 0.801671 0.058 Uiso 1 1 calc R U . . .
C83 C 0.7557(2) 0.7619(3) 0.75661(12) 0.0467(12) Uani 1 1 d . . . . .
H83 H 0.755930 0.801034 0.744621 0.056 Uiso 1 1 calc R U . . .
C70 C 0.7279(2) 0.7587(2) 0.58271(13) 0.0502(13) Uani 1 1 d . . . . .
H70 H 0.732718 0.802400 0.590000 0.060 Uiso 1 1 calc R U . . .
C80 C 0.7534(3) 0.6499(3) 0.79241(14) 0.0550(14) Uani 1 1 d . . . . .
H80 H 0.752189 0.611132 0.804537 0.066 Uiso 1 1 calc R U . . .
C13 C 0.3695(3) 0.2747(3) 0.08584(14) 0.0575(16) Uani 1 1 d . . . . .
C84 C 0.7595(2) 0.7627(3) 0.86059(13) 0.0537(14) Uani 1 1 d . . . . .
H84 H 0.741388 0.801638 0.851183 0.064 Uiso 1 1 calc R U . . .
C14 C 0.3543(3) 0.3326(3) 0.09700(13) 0.0593(15) Uani 1 1 d . . . . .
H14 H 0.337326 0.365301 0.081979 0.071 Uiso 1 1 calc R U . . .
C79 C 0.7439(3) 0.6480(3) 0.75840(14) 0.0542(14) Uani 1 1 d . . . . .
H79 H 0.736646 0.607374 0.747612 0.065 Uiso 1 1 calc R U . . .
C11 C 0.4038(3) 0.2381(3) 0.14150(15) 0.0566(15) Uani 1 1 d . . . . .
H11 H 0.420603 0.205012 0.156307 0.068 Uiso 1 1 calc R U . . .
C86 C 0.7981(3) 0.6651(3) 0.86535(14) 0.0577(15) Uani 1 1 d . . . . .
H86 H 0.812767 0.623462 0.860778 0.069 Uiso 1 1 calc R U . . .
C85 C 0.7961(3) 0.6909(3) 0.89505(14) 0.0583(15) Uani 1 1 d . . . . .
H85 H 0.809202 0.668872 0.915089 0.070 Uiso 1 1 calc R U . . .
C69 C 0.7256(2) 0.7372(2) 0.55176(13) 0.0513(14) Uani 1 1 d . . . . .
H69 H 0.729083 0.763844 0.533598 0.062 Uiso 1 1 calc R U . . .
C12 C 0.3939(3) 0.2272(3) 0.10755(17) 0.070(2) Uani 1 1 d . . . . .
H12 H 0.404268 0.186330 0.099541 0.084 Uiso 1 1 calc R U . . .
C76 C 0.7321(4) 0.6477(3) 0.65299(14) 0.094(3) Uani 1 1 d . . . . .
H76 H 0.734155 0.607913 0.641761 0.112 Uiso 1 1 calc R U . . .
C77 C 0.7375(4) 0.6472(3) 0.68666(15) 0.089(3) Uani 1 1 d . . . . .
H77 H 0.742845 0.607063 0.698007 0.107 Uiso 1 1 calc R U . . .
N4 N 0.3460(3) 0.2073(4) 0.00598(19) 0.117(2) Uani 1 1 d . U . . .
C74 C 0.7256(4) 0.7579(3) 0.68609(15) 0.095(3) Uani 1 1 d . . . . .
H74 H 0.721150 0.797548 0.697040 0.114 Uiso 1 1 calc R U . . .
C73 C 0.7219(4) 0.7589(3) 0.65217(14) 0.090(3) Uani 1 1 d . . . . .
H73 H 0.717881 0.798983 0.640790 0.108 Uiso 1 1 calc R U . . .
C17 C 0.3353(4) 0.2698(5) -0.00152(19) 0.106(3) Uani 1 1 d . U . . .
H17 H 0.325565 0.287754 -0.022798 0.127 Uiso 1 1 calc R U . . .
C18 C 0.3600(4) 0.2026(5) 0.0382(2) 0.108(3) Uani 1 1 d . U . . .
H18 H 0.369371 0.163378 0.049921 0.130 Uiso 1 1 calc R U . . .
C16 C 0.3412(5) 0.3034(6) 0.0276(3) 0.141(4) Uani 1 1 d . U . . .
H16 H 0.333769 0.348410 0.029970 0.169 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Co3 O11 2.073(3) . ?
Co3 O16 2.077(3) 5_766 ?
Co3 O12 2.198(3) . ?
Co3 N13 2.083(3) 8_566 ?
Co3 N18 2.105(3) 5_766 ?
Co3 N8 2.163(4) 6_566 ?
Co1 O2 2.038(3) . ?
Co1 O5 2.068(3) 5_666 ?
Co1 N9 2.136(3) 5_666 ?
Co1 O1 2.171(3) . ?
Co1 N5 2.158(3) . ?
Co1 N1 2.088(4) . ?
Co2 O9 2.090(3) . ?
Co2 O8 2.092(3) . ?
Co2 O7 2.201(3) . ?
Co2 O10 2.278(4) . ?
Co2 N10 2.066(4) . ?
Co2 N14 2.059(4) . ?
Co2 C32 2.467(5) . ?
Co2 C87 2.516(5) . ?
O11 C94 1.261(5) . ?
O14 C95 1.386(4) . ?
O14 C90 1.404(4) . ?
O2 C19 1.275(5) . ?
O5 C31 1.274(5) . ?
O16 C100 1.272(5) . ?
O12 H12A 0.9044 . ?
O12 H12B 0.9055 . ?
O4 C27 1.382(5) . ?
O4 C22 1.390(5) . ?
O3 C19 1.245(5) . ?
O15 C100 1.241(5) . ?
O6 C31 1.233(5) . ?
O9 C87 1.267(6) . ?
N13 C67 1.381(5) . ?
N13 C66 1.319(5) . ?
N9 C30 1.337(5) . ?
N9 C26 1.328(5) . ?
O8 C32 1.269(5) . ?
O13 C94 1.256(5) . ?
O7 C32 1.263(5) . ?
N12 C63 1.431(5) . ?
N12 C66 1.352(5) . ?
N12 C68 1.382(5) . ?
N18 C99 1.344(5) . ?
N18 C98 1.328(5) . ?
O10 C87 1.261(5) . ?
N6 C36 1.437(5) . ?
N6 C35 1.357(5) . ?
N6 C33 1.379(6) . ?
O1 H1A 0.8749 . ?
O1 H1B 0.8748 . ?
N5 C35 1.318(5) . ?
N5 C34 1.372(6) . ?
N2 C4 1.426(5) . ?
N2 C1 1.355(5) . ?
N2 C3 1.379(5) . ?
N11 C54 1.439(5) . ?
N11 C51 1.356(6) . ?
N11 C52 1.371(5) . ?
N10 C51 1.321(5) . ?
N10 C53 1.375(6) . ?
N7 C45 1.437(5) . ?
N7 C48 1.351(5) . ?
N7 C49 1.387(5) . ?
N8 C48 1.318(5) . ?
N8 C50 1.378(6) . ?
N1 C1 1.313(5) . ?
N1 C2 1.385(6) . ?
N14 C71 1.315(6) . ?
N14 C69 1.379(6) . ?
C95 C96 1.378(6) . ?
C95 C98 1.386(6) . ?
C20 C21 1.386(5) . ?
C20 C19 1.507(6) . ?
C20 C25 1.399(6) . ?
N15 C72 1.423(6) . ?
N15 C71 1.368(6) . ?
N15 C70 1.383(6) . ?
C63 C62 1.387(6) . ?
C63 C64 1.388(6) . ?
C30 C29 1.389(6) . ?
C30 C31 1.519(5) . ?
C45 C47 1.381(6) . ?
C45 C44 1.381(6) . ?
C90 C91 1.380(6) . ?
C90 C89 1.377(6) . ?
C57 C60 1.482(5) . ?
C57 C56 1.398(6) . ?
C57 C58 1.394(6) . ?
C92 C91 1.396(5) . ?
C92 C94 1.511(6) . ?
C92 C93 1.377(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.392(6) . ?
C36 C37 1.382(6) . ?
C36 C41 1.383(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(6) . ?
C61 H61 0.9500 . ?
C61 C60 1.394(6) . ?
C61 C62 1.382(5) . ?
C60 C65 1.393(6) . ?
C54 C55 1.372(6) . ?
C54 C59 1.379(6) . ?
N16 C81 1.442(6) . ?
N16 C84 1.340(7) . ?
N16 C86 1.379(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.385(6) . ?
C96 H96 0.9500 . ?
C96 C97 1.388(6) . ?
C62 H62 0.9500 . ?
C91 H91 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.386(6) . ?
C46 C42 1.399(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.388(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(6) . ?
C100 C99 1.524(5) . ?
C99 C97 1.386(6) . ?
C93 H93 0.9500 . ?
C93 C88 1.384(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.348(6) . ?
C35 H35 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.388(6) . ?
C38 C39 1.402(6) . ?
C27 C28 1.371(6) . ?
C89 H89 0.9500 . ?
C89 C88 1.401(6) . ?
C51 H51 0.9500 . ?
C66 H66 0.9500 . ?
C97 H97 0.9500 . ?
C48 H48 0.9500 . ?
C98 H98 0.9500 . ?
C47 H47 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.379(6) . ?
C28 H28 0.9500 . ?
C56 H56 0.9500 . ?
C37 H37 0.9500 . ?
C22 C23 1.402(6) . ?
C88 C87 1.486(7) . ?
C42 C39 1.482(6) . ?
C42 C43 1.387(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.393(6) . ?
C4 C5 1.379(6) . ?
C4 C9 1.398(6) . ?
C39 C40 1.386(6) . ?
C65 H65 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.397(6) . ?
C1 H1 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.391(6) . ?
C24 C32 1.492(6) . ?
C44 H44 0.9500 . ?
C68 H68 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.351(6) . ?
C75 C78 1.491(7) . ?
C75 C77 1.358(7) . ?
C75 C74 1.344(8) . ?
C59 H59 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.388(6) . ?
C6 C7 1.410(6) . ?
C41 H41 0.9500 . ?
C41 C40 1.389(6) . ?
C5 H5 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.364(6) . ?
C34 H34 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.375(6) . ?
C8 C7 1.394(6) . ?
C9 H9 0.9500 . ?
C53 H53 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.348(6) . ?
C81 C82 1.374(7) . ?
C81 C80 1.372(7) . ?
C7 C10 1.482(6) . ?
C72 C76 1.348(8) . ?
C72 C73 1.334(7) . ?
C71 H71 0.9500 . ?
C2 H2 0.9500 . ?
C78 C83 1.377(7) . ?
C78 C79 1.393(7) . ?
C50 H50 0.9500 . ?
C50 C49 1.349(6) . ?
C40 H40 0.9500 . ?
N3 C13 1.428(7) . ?
N3 C18 1.344(9) . ?
N3 C16 1.326(11) . ?
C49 H49 0.9500 . ?
C15 H15 0.9500 . ?
C15 C10 1.394(7) . ?
C15 C14 1.391(7) . ?
C10 C11 1.397(7) . ?
N17 C84 1.337(7) . ?
N17 C85 1.350(7) . ?
C82 H82 0.9500 . ?
C82 C83 1.401(7) . ?
C83 H83 0.9500 . ?
C70 H70 0.9500 . ?
C70 C69 1.358(7) . ?
C80 H80 0.9500 . ?
C80 C79 1.397(7) . ?
C13 C14 1.347(8) . ?
C13 C12 1.376(9) . ?
C84 H84 0.9500 . ?
C14 H14 0.9500 . ?
C79 H79 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.412(8) . ?
C86 H86 0.9500 . ?
C86 C85 1.357(8) . ?
C85 H85 0.9500 . ?
C69 H69 0.9500 . ?
C12 H12 0.9500 . ?
C76 H76 0.9500 . ?
C76 C77 1.388(8) . ?
C77 H77 0.9500 . ?
N4 C17 1.337(11) . ?
N4 C18 1.325(10) . ?
C74 H74 0.9500 . ?
C74 C73 1.403(9) . ?
C73 H73 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.385(12) . ?
C18 H18 0.9500 . ?
C16 H16 0.9500 . ?

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
O11 Co3 O16 172.41(11) . 5_766 ?
O11 Co3 O12 87.49(11) . . ?
O11 Co3 N13 96.92(12) . 8_566 ?
O11 Co3 N18 94.05(12) . 5_766 ?
O11 Co3 N8 85.92(12) . 6_566 ?
O16 Co3 O12 95.24(12) 5_766 . ?
O16 Co3 N13 90.13(12) 5_766 8_566 ?
O16 Co3 N18 78.96(11) 5_766 5_766 ?
O16 Co3 N8 90.74(13) 5_766 6_566 ?
N13 Co3 O12 91.05(13) 8_566 . ?
N13 Co3 N18 168.98(13) 8_566 5_766 ?
N13 Co3 N8 94.37(13) 8_566 6_566 ?
N18 Co3 O12 88.47(12) 5_766 . ?
N18 Co3 N8 87.36(13) 5_766 6_566 ?
N8 Co3 O12 171.93(12) 6_566 . ?
O2 Co1 O5 170.58(12) . 5_666 ?
O2 Co1 N9 92.46(12) . 5_666 ?
O2 Co1 O1 86.30(12) . . ?
O2 Co1 N5 87.23(12) . . ?
O2 Co1 N1 97.58(13) . . ?
O5 Co1 N9 78.59(11) 5_666 5_666 ?
O5 Co1 O1 96.81(12) 5_666 . ?
O5 Co1 N5 90.01(12) 5_666 . ?
O5 Co1 N1 91.56(13) 5_666 . ?
N9 Co1 O1 91.69(14) 5_666 . ?
N9 Co1 N5 91.38(13) 5_666 . ?
N5 Co1 O1 172.96(13) . . ?
N1 Co1 N9 169.23(14) . 5_666 ?
N1 Co1 O1 85.10(15) . . ?
N1 Co1 N5 92.99(14) . . ?
O9 Co2 O8 139.38(14) . . ?
O9 Co2 O7 92.18(13) . . ?
O9 Co2 O10 59.98(12) . . ?
O9 Co2 C32 119.21(15) . . ?
O9 Co2 C87 30.16(13) . . ?
O8 Co2 O7 61.45(11) . . ?
O8 Co2 O10 93.07(13) . . ?
O8 Co2 C32 30.95(13) . . ?
O8 Co2 C87 119.19(15) . . ?
O7 Co2 O10 100.62(13) . . ?
O7 Co2 C32 30.73(12) . . ?
O7 Co2 C87 99.54(15) . . ?
O10 Co2 C32 100.76(15) . . ?
O10 Co2 C87 29.96(13) . . ?
N10 Co2 O9 95.01(14) . . ?
N10 Co2 O8 111.12(14) . . ?
N10 Co2 O7 84.60(13) . . ?
N10 Co2 O10 154.40(13) . . ?
N10 Co2 C32 96.34(15) . . ?
N10 Co2 C87 124.62(15) . . ?
N14 Co2 O9 109.54(15) . . ?
N14 Co2 O8 98.44(14) . . ?
N14 Co2 O7 158.10(14) . . ?
N14 Co2 O10 88.36(15) . . ?
N14 Co2 N10 95.93(15) . . ?
N14 Co2 C32 128.17(15) . . ?
N14 Co2 C87 98.12(16) . . ?
C32 Co2 C87 114.95(16) . . ?
C94 O11 Co3 135.6(3) . . ?
C95 O14 C90 116.5(3) . . ?
C19 O2 Co1 136.5(3) . . ?
C31 O5 Co1 116.9(2) . 5_666 ?
C100 O16 Co3 116.1(2) . 5_766 ?
Co3 O12 H12A 111.6 . . ?
Co3 O12 H12B 111.1 . . ?
H12A O12 H12B 102.5 . . ?
C27 O4 C22 119.3(3) . . ?
C87 O9 Co2 93.9(3) . . ?
C67 N13 Co3 127.9(3) . 8_465 ?
C66 N13 Co3 126.1(3) . 8_465 ?
C66 N13 C67 105.6(3) . . ?
C30 N9 Co1 112.3(3) . 5_666 ?
C26 N9 Co1 127.8(3) . 5_666 ?
C26 N9 C30 119.8(4) . . ?
C32 O8 Co2 91.1(3) . . ?
C32 O7 Co2 86.4(3) . . ?
C66 N12 C63 127.1(3) . . ?
C66 N12 C68 107.2(3) . . ?
C68 N12 C63 125.5(3) . . ?
C99 N18 Co3 113.2(3) . 5_766 ?
C98 N18 Co3 127.5(3) . 5_766 ?
C98 N18 C99 119.3(3) . . ?
C87 O10 Co2 85.5(3) . . ?
C35 N6 C36 126.6(4) . . ?
C35 N6 C33 106.8(3) . . ?
C33 N6 C36 126.3(4) . . ?
Co1 O1 H1A 109.3 . . ?
Co1 O1 H1B 109.8 . . ?
H1A O1 H1B 104.2 . . ?
C35 N5 Co1 126.5(3) . . ?
C35 N5 C34 105.6(4) . . ?
C34 N5 Co1 127.6(3) . . ?
C1 N2 C4 126.8(4) . . ?
C1 N2 C3 106.8(4) . . ?
C3 N2 C4 126.1(4) . . ?
C51 N11 C54 126.6(4) . . ?
C51 N11 C52 107.5(4) . . ?
C52 N11 C54 125.3(4) . . ?
C51 N10 Co2 123.5(3) . . ?
C51 N10 C53 106.1(4) . . ?
C53 N10 Co2 128.7(3) . . ?
C48 N7 C45 125.7(3) . . ?
C48 N7 C49 106.8(3) . . ?
C49 N7 C45 127.5(4) . . ?
C48 N8 Co3 126.0(3) . 6_565 ?
C48 N8 C50 105.8(4) . . ?
C50 N8 Co3 128.2(3) . 6_565 ?
C1 N1 Co1 127.9(3) . . ?
C1 N1 C2 105.4(4) . . ?
C2 N1 Co1 126.6(3) . . ?
C71 N14 Co2 124.6(3) . . ?
C71 N14 C69 105.7(4) . . ?
C69 N14 Co2 129.6(3) . . ?
C96 C95 O14 119.0(4) . . ?
C96 C95 C98 120.4(4) . . ?
C98 C95 O14 120.5(3) . . ?
C21 C20 C19 122.9(4) . . ?
C21 C20 C25 119.7(4) . . ?
C25 C20 C19 117.4(4) . . ?
C71 N15 C72 127.3(4) . . ?
C71 N15 C70 105.8(4) . . ?
C70 N15 C72 126.8(4) . . ?
C62 C63 N12 119.2(4) . . ?
C62 C63 C64 119.9(4) . . ?
C64 C63 N12 120.9(4) . . ?
N9 C30 C29 121.5(4) . . ?
N9 C30 C31 115.7(3) . . ?
C29 C30 C31 122.7(4) . . ?
C47 C45 N7 119.0(4) . . ?
C44 C45 N7 120.6(4) . . ?
C44 C45 C47 120.4(4) . . ?
C91 C90 O14 118.4(4) . . ?
C89 C90 O14 119.2(4) . . ?
C89 C90 C91 122.1(4) . . ?
C56 C57 C60 120.8(4) . . ?
C58 C57 C60 121.5(4) . . ?
C58 C57 C56 117.7(4) . . ?
C91 C92 C94 121.3(4) . . ?
C93 C92 C91 119.6(4) . . ?
C93 C92 C94 119.0(4) . . ?
C30 C29 H29 120.5 . . ?
C30 C29 C28 119.0(4) . . ?
C28 C29 H29 120.5 . . ?
C37 C36 N6 119.7(4) . . ?
C37 C36 C41 120.3(4) . . ?
C41 C36 N6 120.0(4) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(4) . . ?
C22 C21 H21 120.4 . . ?
O2 C19 C20 114.5(4) . . ?
O3 C19 O2 125.5(4) . . ?
O3 C19 C20 120.0(3) . . ?
C60 C61 H61 119.1 . . ?
C62 C61 H61 119.1 . . ?
C62 C61 C60 121.7(4) . . ?
O5 C31 C30 115.9(3) . . ?
O6 C31 O5 125.1(4) . . ?
O6 C31 C30 119.0(4) . . ?
C61 C60 C57 120.7(4) . . ?
C65 C60 C57 121.6(4) . . ?
C65 C60 C61 117.6(4) . . ?
C55 C54 N11 120.1(4) . . ?
C55 C54 C59 121.5(4) . . ?
C59 C54 N11 118.4(4) . . ?
C84 N16 C81 126.0(5) . . ?
C84 N16 C86 106.7(5) . . ?
C86 N16 C81 127.3(5) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.9(4) . . ?
C24 C25 H25 119.6 . . ?
C95 C96 H96 121.4 . . ?
C95 C96 C97 117.3(4) . . ?
C97 C96 H96 121.4 . . ?
C63 C62 H62 120.2 . . ?
C61 C62 C63 119.6(4) . . ?
C61 C62 H62 120.2 . . ?
C90 C91 C92 118.7(4) . . ?
C90 C91 H91 120.6 . . ?
C92 C91 H91 120.6 . . ?
C47 C46 H46 119.7 . . ?
C47 C46 C42 120.5(4) . . ?
C42 C46 H46 119.7 . . ?
C63 C64 H64 120.1 . . ?
C65 C64 C63 119.7(4) . . ?
C65 C64 H64 120.1 . . ?
O11 C94 C92 116.2(4) . . ?
O13 C94 O11 124.9(4) . . ?
O13 C94 C92 118.8(4) . . ?
N9 C26 H26 119.3 . . ?
N9 C26 C27 121.3(4) . . ?
C27 C26 H26 119.3 . . ?
O16 C100 C99 116.0(3) . . ?
O15 C100 O16 125.3(4) . . ?
O15 C100 C99 118.6(4) . . ?
N18 C99 C100 115.1(3) . . ?
N18 C99 C97 121.4(4) . . ?
C97 C99 C100 123.5(4) . . ?
C92 C93 H93 119.3 . . ?
C92 C93 C88 121.4(4) . . ?
C88 C93 H93 119.3 . . ?
N13 C67 H67 124.9 . . ?
C68 C67 N13 110.2(4) . . ?
C68 C67 H67 124.9 . . ?
N6 C35 H35 124.2 . . ?
N5 C35 N6 111.7(4) . . ?
N5 C35 H35 124.2 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 120.9(4) . . ?
C39 C38 H38 119.5 . . ?
O4 C27 C26 122.1(4) . . ?
C28 C27 O4 117.8(4) . . ?
C28 C27 C26 120.0(4) . . ?
C90 C89 H89 120.6 . . ?
C90 C89 C88 118.9(4) . . ?
C88 C89 H89 120.6 . . ?
N11 C51 H51 124.8 . . ?
N10 C51 N11 110.5(4) . . ?
N10 C51 H51 124.8 . . ?
N13 C66 N12 111.1(4) . . ?
N13 C66 H66 124.4 . . ?
N12 C66 H66 124.4 . . ?
C96 C97 H97 120.0 . . ?
C99 C97 C96 119.9(4) . . ?
C99 C97 H97 120.0 . . ?
N7 C48 H48 124.3 . . ?
N8 C48 N7 111.4(4) . . ?
N8 C48 H48 124.3 . . ?
N18 C98 C95 121.6(4) . . ?
N18 C98 H98 119.2 . . ?
C95 C98 H98 119.2 . . ?
C45 C47 C46 120.1(4) . . ?
C45 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C54 C55 H55 120.4 . . ?
C54 C55 C56 119.1(4) . . ?
C56 C55 H55 120.4 . . ?
C29 C28 H28 120.9 . . ?
C27 C28 C29 118.3(4) . . ?
C27 C28 H28 120.9 . . ?
C57 C56 H56 119.2 . . ?
C55 C56 C57 121.6(4) . . ?
C55 C56 H56 119.2 . . ?
C36 C37 C38 119.9(4) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
O4 C22 C23 121.6(4) . . ?
C21 C22 O4 116.7(4) . . ?
C21 C22 C23 121.6(4) . . ?
C93 C88 C89 119.2(4) . . ?
C93 C88 C87 121.2(4) . . ?
C89 C88 C87 119.0(4) . . ?
C46 C42 C39 120.2(4) . . ?
C43 C42 C46 118.2(4) . . ?
C43 C42 C39 121.6(4) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 C57 121.2(4) . . ?
C59 C58 H58 119.4 . . ?
C5 C4 N2 120.6(4) . . ?
C5 C4 C9 120.1(4) . . ?
C9 C4 N2 119.3(4) . . ?
C38 C39 C42 121.0(4) . . ?
C40 C39 C38 117.7(4) . . ?
C40 C39 C42 121.3(4) . . ?
C60 C65 H65 119.3 . . ?
C64 C65 C60 121.4(4) . . ?
C64 C65 H65 119.3 . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.3(4) . . ?
C44 C43 H43 119.3 . . ?
N2 C1 H1 124.2 . . ?
N1 C1 N2 111.5(4) . . ?
N1 C1 H1 124.2 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.7(4) . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 C32 117.3(4) . . ?
C23 C24 C32 122.8(4) . . ?
C45 C44 C43 119.1(4) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
N12 C68 H68 127.1 . . ?
C67 C68 N12 105.9(4) . . ?
C67 C68 H68 127.1 . . ?
N11 C52 H52 126.9 . . ?
C53 C52 N11 106.2(4) . . ?
C53 C52 H52 126.9 . . ?
C77 C75 C78 122.1(5) . . ?
C74 C75 C78 121.3(5) . . ?
C74 C75 C77 116.5(5) . . ?
C54 C59 C58 118.9(4) . . ?
C54 C59 H59 120.6 . . ?
C58 C59 H59 120.6 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(4) . . ?
C7 C6 H6 119.4 . . ?
C36 C41 H41 120.4 . . ?
C36 C41 C40 119.3(4) . . ?
C40 C41 H41 120.4 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
N6 C33 H33 127.1 . . ?
C34 C33 N6 105.8(4) . . ?
C34 C33 H33 127.1 . . ?
N5 C34 H34 124.9 . . ?
C33 C34 N5 110.2(4) . . ?
C33 C34 H34 124.9 . . ?
C9 C8 H8 118.9 . . ?
C9 C8 C7 122.1(4) . . ?
C7 C8 H8 118.9 . . ?
C4 C9 H9 120.3 . . ?
C8 C9 C4 119.5(4) . . ?
C8 C9 H9 120.3 . . ?
N10 C53 H53 125.1 . . ?
C52 C53 N10 109.8(4) . . ?
C52 C53 H53 125.1 . . ?
N2 C3 H3 126.9 . . ?
C2 C3 N2 106.2(4) . . ?
C2 C3 H3 126.9 . . ?
C82 C81 N16 118.5(5) . . ?
C80 C81 N16 121.2(5) . . ?
C80 C81 C82 120.3(5) . . ?
C6 C7 C10 122.7(4) . . ?
C8 C7 C6 117.2(4) . . ?
C8 C7 C10 120.1(4) . . ?
C76 C72 N15 121.7(5) . . ?
C73 C72 N15 119.9(5) . . ?
C73 C72 C76 118.3(5) . . ?
N14 C71 N15 111.9(4) . . ?
N14 C71 H71 124.0 . . ?
N15 C71 H71 124.0 . . ?
N1 C2 H2 125.0 . . ?
C3 C2 N1 110.0(4) . . ?
C3 C2 H2 125.0 . . ?
C83 C78 C75 120.3(5) . . ?
C83 C78 C79 117.3(5) . . ?
C79 C78 C75 122.4(5) . . ?
N8 C50 H50 125.0 . . ?
C49 C50 N8 110.0(4) . . ?
C49 C50 H50 125.0 . . ?
C39 C40 C41 121.8(4) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
O8 C32 Co2 58.0(2) . . ?
O8 C32 C24 120.3(4) . . ?
O7 C32 Co2 62.9(2) . . ?
O7 C32 O8 120.2(4) . . ?
O7 C32 C24 119.3(4) . . ?
C24 C32 Co2 167.2(3) . . ?
C18 N3 C13 125.2(7) . . ?
C16 N3 C13 127.3(7) . . ?
C16 N3 C18 107.2(7) . . ?
N7 C49 H49 127.0 . . ?
C50 C49 N7 106.0(4) . . ?
C50 C49 H49 127.0 . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C10 121.1(5) . . ?
O9 C87 Co2 56.0(2) . . ?
O9 C87 C88 119.3(4) . . ?
O10 C87 Co2 64.5(3) . . ?
O10 C87 O9 120.0(5) . . ?
O10 C87 C88 120.5(4) . . ?
C88 C87 Co2 169.2(4) . . ?
C15 C10 C7 119.1(4) . . ?
C15 C10 C11 118.5(5) . . ?
C11 C10 C7 122.4(5) . . ?
C84 N17 C85 104.2(5) . . ?
C81 C82 H82 120.3 . . ?
C81 C82 C83 119.4(5) . . ?
C83 C82 H82 120.3 . . ?
C78 C83 C82 121.9(5) . . ?
C78 C83 H83 119.1 . . ?
C82 C83 H83 119.1 . . ?
N15 C70 H70 126.6 . . ?
C69 C70 N15 106.8(4) . . ?
C69 C70 H70 126.6 . . ?
C81 C80 H80 120.2 . . ?
C81 C80 C79 119.6(5) . . ?
C79 C80 H80 120.2 . . ?
C14 C13 N3 120.4(7) . . ?
C14 C13 C12 119.8(5) . . ?
C12 C13 N3 119.8(6) . . ?
N16 C84 H84 123.9 . . ?
N17 C84 N16 112.1(5) . . ?
N17 C84 H84 123.9 . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.7(6) . . ?
C13 C14 H14 119.6 . . ?
C78 C79 C80 121.5(5) . . ?
C78 C79 H79 119.3 . . ?
C80 C79 H79 119.3 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.8(6) . . ?
C12 C11 H11 120.6 . . ?
N16 C86 H86 127.4 . . ?
C85 C86 N16 105.2(5) . . ?
C85 C86 H86 127.4 . . ?
N17 C85 C86 111.8(5) . . ?
N17 C85 H85 124.1 . . ?
C86 C85 H85 124.1 . . ?
N14 C69 H69 125.1 . . ?
C70 C69 N14 109.7(4) . . ?
C70 C69 H69 125.1 . . ?
C13 C12 C11 121.2(5) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C72 C76 H76 119.3 . . ?
C72 C76 C77 121.4(6) . . ?
C77 C76 H76 119.3 . . ?
C75 C77 C76 121.1(6) . . ?
C75 C77 H77 119.4 . . ?
C76 C77 H77 119.4 . . ?
C18 N4 C17 107.8(8) . . ?
C75 C74 H74 118.8 . . ?
C75 C74 C73 122.4(6) . . ?
C73 C74 H74 118.8 . . ?
C72 C73 C74 120.1(6) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
N4 C17 H17 126.5 . . ?
N4 C17 C16 107.0(8) . . ?
C16 C17 H17 126.5 . . ?
N3 C18 H18 125.0 . . ?
N4 C18 N3 109.9(9) . . ?
N4 C18 H18 125.0 . . ?
N3 C16 C17 107.9(10) . . ?
N3 C16 H16 126.1 . . ?
C17 C16 H16 126.1 . . ?

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
Co3 O11 C94 O13 -1.9(7) . . . . ?
Co3 O11 C94 C92 177.9(3) . . . . ?
Co3 O16 C100 O15 169.0(4) 5_766 . . . ?
Co3 O16 C100 C99 -9.1(5) 5_766 . . . ?
Co3 N13 C67 C68 -174.4(3) 8_465 . . . ?
Co3 N13 C66 N12 174.6(3) 8_465 . . . ?
Co3 N18 C99 C100 -3.2(5) 5_766 . . . ?
Co3 N18 C99 C97 179.1(3) 5_766 . . . ?
Co3 N18 C98 C95 -179.8(3) 5_766 . . . ?
Co3 N8 C48 N7 177.9(3) 6_565 . . . ?
Co3 N8 C50 C49 -177.7(3) 6_565 . . . ?
Co1 O2 C19 O3 18.4(7) . . . . ?
Co1 O2 C19 C20 -161.4(3) . . . . ?
Co1 O5 C31 O6 -171.5(4) 5_666 . . . ?
Co1 O5 C31 C30 7.2(5) 5_666 . . . ?
Co1 N9 C30 C29 -174.7(3) 5_666 . . . ?
Co1 N9 C30 C31 6.3(4) 5_666 . . . ?
Co1 N9 C26 C27 173.3(3) 5_666 . . . ?
Co1 N5 C35 N6 -173.5(3) . . . . ?
Co1 N5 C34 C33 173.6(3) . . . . ?
Co1 N1 C1 N2 -179.2(3) . . . . ?
Co1 N1 C2 C3 179.1(3) . . . . ?
Co2 O9 C87 O10 7.8(5) . . . . ?
Co2 O9 C87 C88 -168.5(4) . . . . ?
Co2 O8 C32 O7 9.7(5) . . . . ?
Co2 O8 C32 C24 -165.1(4) . . . . ?
Co2 O7 C32 O8 -9.3(4) . . . . ?
Co2 O7 C32 C24 165.7(4) . . . . ?
Co2 O10 C87 O9 -7.2(5) . . . . ?
Co2 O10 C87 C88 169.1(4) . . . . ?
Co2 N10 C51 N11 -166.3(3) . . . . ?
Co2 N10 C53 C52 165.0(3) . . . . ?
Co2 N14 C71 N15 -179.1(3) . . . . ?
Co2 N14 C69 C70 179.3(4) . . . . ?
O14 C95 C96 C97 175.4(4) . . . . ?
O14 C95 C98 N18 -176.0(4) . . . . ?
O14 C90 C91 C92 175.4(3) . . . . ?
O14 C90 C89 C88 -173.0(4) . . . . ?
O16 C100 C99 N18 8.3(6) . . . . ?
O16 C100 C99 C97 -174.1(4) . . . . ?
O4 C27 C28 C29 -177.9(4) . . . . ?
O4 C22 C23 C24 175.5(4) . . . . ?
O15 C100 C99 N18 -170.0(4) . . . . ?
O15 C100 C99 C97 7.6(7) . . . . ?
N13 C67 C68 N12 0.5(5) . . . . ?
N9 C30 C29 C28 -0.2(7) . . . . ?
N9 C30 C31 O5 -9.2(6) . . . . ?
N9 C30 C31 O6 169.6(4) . . . . ?
N9 C26 C27 O4 179.0(4) . . . . ?
N9 C26 C27 C28 1.8(7) . . . . ?
N12 C63 C62 C61 -177.0(4) . . . . ?
N12 C63 C64 C65 176.9(4) . . . . ?
N18 C99 C97 C96 0.5(7) . . . . ?
N6 C36 C37 C38 -174.2(4) . . . . ?
N6 C36 C41 C40 175.3(4) . . . . ?
N6 C33 C34 N5 -0.3(6) . . . . ?
N2 C4 C5 C6 -178.2(4) . . . . ?
N2 C4 C9 C8 179.1(4) . . . . ?
N2 C3 C2 N1 0.4(6) . . . . ?
N11 C54 C55 C56 -179.3(4) . . . . ?
N11 C54 C59 C58 179.8(4) . . . . ?
N11 C52 C53 N10 0.7(5) . . . . ?
N7 C45 C47 C46 -174.5(4) . . . . ?
N7 C45 C44 C43 175.1(4) . . . . ?
N8 C50 C49 N7 -0.3(6) . . . . ?
C95 O14 C90 C91 134.4(4) . . . . ?
C95 O14 C90 C89 -51.0(5) . . . . ?
C95 C96 C97 C99 0.7(7) . . . . ?
C20 C21 C22 O4 -175.2(4) . . . . ?
C20 C21 C22 C23 2.0(7) . . . . ?
C20 C25 C24 C23 1.4(7) . . . . ?
C20 C25 C24 C32 -175.9(4) . . . . ?
N15 C72 C76 C77 176.8(7) . . . . ?
N15 C72 C73 C74 -178.6(7) . . . . ?
N15 C70 C69 N14 0.6(6) . . . . ?
C63 N12 C66 N13 -176.5(4) . . . . ?
C63 N12 C68 C67 175.9(4) . . . . ?
C63 C64 C65 C60 -0.6(7) . . . . ?
C30 N9 C26 C27 -2.2(6) . . . . ?
C30 C29 C28 C27 -0.2(7) . . . . ?
C45 N7 C48 N8 177.9(4) . . . . ?
C45 N7 C49 C50 -177.8(4) . . . . ?
C90 O14 C95 C96 140.2(4) . . . . ?
C90 O14 C95 C98 -43.2(5) . . . . ?
C90 C89 C88 C93 -2.5(7) . . . . ?
C90 C89 C88 C87 168.5(4) . . . . ?
C57 C60 C65 C64 -177.9(4) . . . . ?
C57 C58 C59 C54 -1.0(7) . . . . ?
C92 C93 C88 C89 1.4(7) . . . . ?
C92 C93 C88 C87 -169.5(4) . . . . ?
C29 C30 C31 O5 171.9(4) . . . . ?
C29 C30 C31 O6 -9.4(6) . . . . ?
C36 N6 C35 N5 173.4(4) . . . . ?
C36 N6 C33 C34 -173.3(4) . . . . ?
C36 C41 C40 C39 -1.5(7) . . . . ?
C21 C20 C19 O2 -175.2(4) . . . . ?
C21 C20 C19 O3 5.0(6) . . . . ?
C21 C20 C25 C24 -0.9(6) . . . . ?
C21 C22 C23 C24 -1.5(7) . . . . ?
C19 C20 C21 C22 -178.6(4) . . . . ?
C19 C20 C25 C24 177.0(4) . . . . ?
C61 C60 C65 C64 2.8(7) . . . . ?
C31 C30 C29 C28 178.7(4) . . . . ?
C60 C57 C56 C55 -179.9(4) . . . . ?
C60 C57 C58 C59 -179.7(4) . . . . ?
C60 C61 C62 C63 0.9(7) . . . . ?
C54 N11 C51 N10 171.8(4) . . . . ?
C54 N11 C52 C53 -172.3(4) . . . . ?
C54 C55 C56 C57 0.0(7) . . . . ?
N16 C81 C82 C83 -178.0(4) . . . . ?
N16 C81 C80 C79 179.4(5) . . . . ?
N16 C86 C85 N17 -1.0(7) . . . . ?
C25 C20 C21 C22 -0.8(6) . . . . ?
C25 C20 C19 O2 7.0(6) . . . . ?
C25 C20 C19 O3 -172.9(4) . . . . ?
C25 C24 C32 Co2 66.3(15) . . . . ?
C25 C24 C32 O8 144.6(4) . . . . ?
C25 C24 C32 O7 -30.3(6) . . . . ?
C96 C95 C98 N18 0.6(7) . . . . ?
C62 C63 C64 C65 -1.5(7) . . . . ?
C62 C61 C60 C57 177.7(4) . . . . ?
C62 C61 C60 C65 -2.9(6) . . . . ?
C91 C90 C89 C88 1.4(6) . . . . ?
C91 C92 C94 O11 179.1(4) . . . . ?
C91 C92 C94 O13 -1.1(6) . . . . ?
C91 C92 C93 C88 1.0(7) . . . . ?
C46 C42 C39 C38 145.6(5) . . . . ?
C46 C42 C39 C40 -36.0(6) . . . . ?
C46 C42 C43 C44 4.6(7) . . . . ?
C64 C63 C62 C61 1.4(6) . . . . ?
C94 C92 C91 C90 -178.3(4) . . . . ?
C94 C92 C93 C88 177.3(4) . . . . ?
C26 N9 C30 C29 1.4(6) . . . . ?
C26 N9 C30 C31 -177.6(4) . . . . ?
C26 C27 C28 C29 -0.5(7) . . . . ?
C100 C99 C97 C96 -176.9(4) . . . . ?
C99 N18 C98 C95 0.6(6) . . . . ?
C93 C92 C91 C90 -2.1(6) . . . . ?
C93 C92 C94 O11 2.8(6) . . . . ?
C93 C92 C94 O13 -177.4(4) . . . . ?
C93 C88 C87 Co2 112.0(16) . . . . ?
C93 C88 C87 O9 173.2(5) . . . . ?
C93 C88 C87 O10 -3.2(8) . . . . ?
C67 N13 C66 N12 1.0(5) . . . . ?
C35 N6 C36 C37 10.7(6) . . . . ?
C35 N6 C36 C41 -166.2(4) . . . . ?
C35 N6 C33 C34 0.3(5) . . . . ?
C35 N5 C34 C33 0.2(5) . . . . ?
C38 C39 C40 C41 3.2(7) . . . . ?
C27 O4 C22 C21 -150.5(4) . . . . ?
C27 O4 C22 C23 32.3(6) . . . . ?
C89 C90 C91 C92 0.9(6) . . . . ?
C89 C88 C87 Co2 -58.9(18) . . . . ?
C89 C88 C87 O9 2.3(7) . . . . ?
C89 C88 C87 O10 -174.0(5) . . . . ?
C51 N11 C54 C55 53.2(6) . . . . ?
C51 N11 C54 C59 -127.1(5) . . . . ?
C51 N11 C52 C53 -0.5(5) . . . . ?
C51 N10 C53 C52 -0.5(5) . . . . ?
C66 N13 C67 C68 -1.0(5) . . . . ?
C66 N12 C63 C62 -159.2(4) . . . . ?
C66 N12 C63 C64 22.4(7) . . . . ?
C66 N12 C68 C67 0.1(5) . . . . ?
C48 N7 C45 C47 26.0(7) . . . . ?
C48 N7 C45 C44 -152.1(4) . . . . ?
C48 N7 C49 C50 0.3(6) . . . . ?
C48 N8 C50 C49 0.1(6) . . . . ?
C98 N18 C99 C100 176.4(4) . . . . ?
C98 N18 C99 C97 -1.2(6) . . . . ?
C98 C95 C96 C97 -1.3(7) . . . . ?
C47 C45 C44 C43 -2.9(7) . . . . ?
C47 C46 C42 C39 176.3(4) . . . . ?
C47 C46 C42 C43 -4.0(7) . . . . ?
C55 C54 C59 C58 -0.5(7) . . . . ?
C56 C57 C60 C61 -29.5(6) . . . . ?
C56 C57 C60 C65 151.2(4) . . . . ?
C56 C57 C58 C59 1.9(7) . . . . ?
C37 C36 C41 C40 -1.6(7) . . . . ?
C37 C38 C39 C42 176.4(4) . . . . ?
C37 C38 C39 C40 -2.0(7) . . . . ?
C22 O4 C27 C26 39.1(6) . . . . ?
C22 O4 C27 C28 -143.6(4) . . . . ?
C22 C23 C24 C25 -0.2(7) . . . . ?
C22 C23 C24 C32 176.9(4) . . . . ?
C42 C46 C47 C45 0.0(7) . . . . ?
C42 C39 C40 C41 -175.2(4) . . . . ?
C42 C43 C44 C45 -1.2(7) . . . . ?
C58 C57 C60 C61 152.1(4) . . . . ?
C58 C57 C60 C65 -27.2(7) . . . . ?
C58 C57 C56 C55 -1.5(7) . . . . ?
C4 N2 C1 N1 -175.0(4) . . . . ?
C4 N2 C3 C2 174.7(4) . . . . ?
C39 C38 C37 C36 -0.9(7) . . . . ?
C39 C42 C43 C44 -175.7(4) . . . . ?
C43 C42 C39 C38 -34.1(6) . . . . ?
C43 C42 C39 C40 144.3(5) . . . . ?
C1 N2 C4 C5 -162.8(4) . . . . ?
C1 N2 C4 C9 18.9(7) . . . . ?
C1 N2 C3 C2 -0.1(5) . . . . ?
C1 N1 C2 C3 -0.6(6) . . . . ?
C23 C24 C32 Co2 -110.8(13) . . . . ?
C23 C24 C32 O8 -32.6(7) . . . . ?
C23 C24 C32 O7 152.5(5) . . . . ?
C44 C45 C47 C46 3.5(7) . . . . ?
C68 N12 C63 C62 25.8(6) . . . . ?
C68 N12 C63 C64 -152.6(4) . . . . ?
C68 N12 C66 N13 -0.7(5) . . . . ?
C52 N11 C54 C55 -136.7(5) . . . . ?
C52 N11 C54 C59 43.1(6) . . . . ?
C52 N11 C51 N10 0.2(5) . . . . ?
C75 C78 C83 C82 -177.9(5) . . . . ?
C75 C78 C79 C80 179.3(5) . . . . ?
C75 C74 C73 C72 4.2(13) . . . . ?
C59 C54 C55 C56 0.9(7) . . . . ?
C6 C7 C10 C15 145.9(5) . . . . ?
C6 C7 C10 C11 -35.1(7) . . . . ?
C41 C36 C37 C38 2.8(7) . . . . ?
C5 C4 C9 C8 0.8(7) . . . . ?
C5 C6 C7 C8 -1.1(7) . . . . ?
C5 C6 C7 C10 -179.5(4) . . . . ?
C33 N6 C36 C37 -177.0(4) . . . . ?
C33 N6 C36 C41 6.1(7) . . . . ?
C33 N6 C35 N5 -0.2(5) . . . . ?
C34 N5 C35 N6 0.0(5) . . . . ?
C8 C7 C10 C15 -32.5(7) . . . . ?
C8 C7 C10 C11 146.6(5) . . . . ?
C9 C4 C5 C6 0.1(7) . . . . ?
C9 C8 C7 C6 2.0(7) . . . . ?
C9 C8 C7 C10 -179.5(4) . . . . ?
C53 N10 C51 N11 0.2(5) . . . . ?
C3 N2 C4 C5 23.4(7) . . . . ?
C3 N2 C4 C9 -154.9(5) . . . . ?
C3 N2 C1 N1 -0.2(5) . . . . ?
C81 N16 C84 N17 179.3(5) . . . . ?
C81 N16 C86 C85 -178.2(5) . . . . ?
C81 C82 C83 C78 -2.1(8) . . . . ?
C81 C80 C79 C78 -0.8(9) . . . . ?
C7 C6 C5 C4 0.1(7) . . . . ?
C7 C8 C9 C4 -1.9(7) . . . . ?
C7 C10 C11 C12 -178.2(5) . . . . ?
C72 N15 C71 N14 -177.7(4) . . . . ?
C72 N15 C70 C69 177.0(5) . . . . ?
C72 C76 C77 C75 -0.4(13) . . . . ?
C71 N14 C69 C70 -1.1(6) . . . . ?
C71 N15 C72 C76 12.2(9) . . . . ?
C71 N15 C72 C73 -171.7(6) . . . . ?
C71 N15 C70 C69 0.2(6) . . . . ?
C2 N1 C1 N2 0.5(5) . . . . ?
C78 C75 C77 C76 -176.2(7) . . . . ?
C78 C75 C74 C73 174.3(7) . . . . ?
C50 N8 C48 N7 0.1(5) . . . . ?
N3 C13 C14 C15 178.5(5) . . . . ?
N3 C13 C12 C11 -178.8(5) . . . . ?
C49 N7 C45 C47 -156.3(5) . . . . ?
C49 N7 C45 C44 25.6(7) . . . . ?
C49 N7 C48 N8 -0.2(5) . . . . ?
C15 C10 C11 C12 0.8(7) . . . . ?
C10 C15 C14 C13 0.6(8) . . . . ?
C10 C11 C12 C13 -0.1(8) . . . . ?
C82 C81 C80 C79 -0.4(8) . . . . ?
C83 C78 C79 C80 0.5(8) . . . . ?
C70 N15 C72 C76 -164.0(6) . . . . ?
C70 N15 C72 C73 12.1(8) . . . . ?
C70 N15 C71 N14 -0.9(6) . . . . ?
C80 C81 C82 C83 1.8(8) . . . . ?
C13 N3 C18 N4 177.6(6) . . . . ?
C13 N3 C16 C17 -178.7(6) . . . . ?
C84 N16 C81 C82 30.6(7) . . . . ?
C84 N16 C81 C80 -149.1(5) . . . . ?
C84 N16 C86 C85 0.0(6) . . . . ?
C84 N17 C85 C86 1.5(7) . . . . ?
C14 C15 C10 C7 177.9(5) . . . . ?
C14 C15 C10 C11 -1.1(8) . . . . ?
C14 C13 C12 C11 -0.5(9) . . . . ?
C79 C78 C83 C82 0.9(7) . . . . ?
C86 N16 C81 C82 -151.5(5) . . . . ?
C86 N16 C81 C80 28.8(8) . . . . ?
C86 N16 C84 N17 1.0(6) . . . . ?
C85 N17 C84 N16 -1.6(6) . . . . ?
C69 N14 C71 N15 1.3(6) . . . . ?
C12 C13 C14 C15 0.2(9) . . . . ?
C76 C72 C73 C74 -2.3(12) . . . . ?
C77 C75 C78 C83 165.3(6) . . . . ?
C77 C75 C78 C79 -13.5(8) . . . . ?
C77 C75 C74 C73 -4.0(12) . . . . ?
N4 C17 C16 N3 4.0(12) . . . . ?
C74 C75 C78 C83 -12.9(8) . . . . ?
C74 C75 C78 C79 168.4(6) . . . . ?
C74 C75 C77 C76 2.1(11) . . . . ?
C73 C72 C76 C77 0.5(12) . . . . ?
C17 N4 C18 N3 -0.5(10) . . . . ?
C18 N3 C13 C14 -165.1(7) . . . . ?
C18 N3 C13 C12 13.1(9) . . . . ?
C18 N3 C16 C17 -4.2(11) . . . . ?
C18 N4 C17 C16 -2.1(11) . . . . ?
C16 N3 C13 C14 8.3(11) . . . . ?
C16 N3 C13 C12 -173.4(8) . . . . ?
C16 N3 C18 N4 3.0(10) . . . . ?

_platon_squeeze_details          
;
TITL 2gq_0m_a.res in C2/c
CELL   22.2002   20.6167   41.7300     90.00    100.50     90.00
SPGR C2/c
# Solvent Accessible Volume =      2159
# Electrons Found in S.A.V. =       550
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.711 0.087 0.077 !       9.20 eA-3
C102 0.726 0.477 0.429 !       8.82 eA-3
C103 0.320 0.099 0.968 !       8.72 eA-3
C104 0.298 0.460 0.913 !       7.66 eA-3
C105 0.476 0.038 0.274 !       5.44 eA-3
C106 0.991 0.363 0.761 !       5.19 eA-3
Q107 0.728 0.351 0.571 !       5.08 eA-3
Q108 0.313 0.058 0.040 !       5.01 eA-3
C109 0.991 0.149 0.269 !       4.70 eA-3
Q110 0.703 0.118 0.506 !       2.94 eA-3
Q111 0.478 0.456 0.762 !       2.77 eA-3
Q112 0.158 0.434 0.094 !       2.22 eA-3
Q113 0.024 0.422 0.563 !       1.01 eA-3
Q114 0.351 0.504 0.384 !       0.98 eA-3
Q115 0.344 0.385 0.140 !       0.97 eA-3
Q116 0.624 0.253 0.465 !       0.93 eA-3
Q117 0.554 0.143 0.517 !       0.93 eA-3
Q118 0.921 0.032 0.790 !       0.92 eA-3
Q119 0.423 0.302 0.675 !       0.91 eA-3
Q120 0.744 0.262 0.850 !       0.90 eA-3
Q121 0.109 0.263 0.232 !       0.90 eA-3
Q122 0.961 0.462 0.685 !       0.90 eA-3
Q123 0.445 0.453 0.231 !       0.88 eA-3
Q124 0.594 0.100 0.278 !       0.88 eA-3
Q125 0.447 0.214 0.820 !       0.88 eA-3
Q126 0.079 0.460 0.444 !       0.85 eA-3
Q127 0.103 0.229 0.742 !       0.84 eA-3
C128 0.500 0.109 0.248 !       0.84 eA-3
Q129 0.202 0.032 0.374 !       0.83 eA-3
Q130 0.024 0.155 0.522 !       0.83 eA-3
Q131 0.617 0.411 0.538 !       0.82 eA-3
Q132 0.476 0.657 0.975 !       0.82 eA-3
Q133 0.343 0.111 0.253 !       0.81 eA-3
Q134 0.611 0.266 0.785 !       0.81 eA-3
Q135 0.116 0.220 0.510 !       0.81 eA-3
Q136 0.735 0.032 0.342 !       0.81 eA-3
Q137 0.009 0.061 0.064 !       0.79 eA-3
Q138 0.196 0.206-0.001 !       0.79 eA-3
Q139 0.538 0.448 0.813 !       0.78 eA-3
C140 0.774 0.438 0.453 !       0.78 eA-3
Q141 0.031 0.356 0.133 !       0.77 eA-3
Q142 0.025 0.151 0.637 !       0.77 eA-3
Q143 0.352 0.412 0.771 !       0.77 eA-3
Q144 0.852 0.100 0.260 !       0.77 eA-3
Q145 0.921 0.244 0.869 !       0.77 eA-3
Q146 0.907 0.468 0.586 !       0.76 eA-3
Q147 0.702 0.329 0.141 !       0.76 eA-3
Q148 0.538 0.203 0.077 !       0.76 eA-3
C149 0.741 0.427 0.570 !       0.75 eA-3
Q150 0.430 0.027 0.124 !       0.75 eA-3
Q151 0.204 0.189 0.194 !       0.75 eA-3
Q152 0.304 0.126 0.849 !       0.75 eA-3
Q153 0.758 0.065 0.468 !       0.74 eA-3
Q154 0.248 0.034 0.078 !       0.73 eA-3
Q155 0.405 0.495 0.101 !       0.73 eA-3
Q156 0.077 0.435 0.256 !       0.73 eA-3
Q157 0.906 0.080 0.925 !       0.72 eA-3
Q158 0.915 0.281 0.659 !       0.71 eA-3
Q159 0.626 0.160 0.033 !       0.71 eA-3
Q160 0.875 0.316 0.095 !       0.71 eA-3
C161 0.500 0.062 0.251 !       0.71 eA-3
Q162 0.070 0.298 0.455 !       0.70 eA-3
Q163 0.125 0.340 0.408 !       0.70 eA-3
Q164 0.960 0.077 0.382 !       0.70 eA-3
Q165 0.524 0.060 0.577 !       0.70 eA-3
Q166 0.579 0.399 0.669 !       0.70 eA-3
Q167 0.453 0.285 0.310 !       0.70 eA-3
Q168 0.087 0.354 0.225 !       0.69 eA-3
Q169 0.882 0.373 0.137 !       0.69 eA-3
Q170 0.962 0.033 0.242 !       0.69 eA-3
Q171 0.540 0.272 0.080 !       0.69 eA-3
Q172 0.390 0.493 0.375 !       0.68 eA-3
Q173 0.427 0.468 0.051 !       0.68 eA-3
Q174 0.390 0.230 0.207 !       0.67 eA-3
Q175 0.866 0.008 0.891 !       0.67 eA-3
C176 0.702 0.014 0.051 !       0.67 eA-3
Q177 0.382 0.247 0.100 !       0.67 eA-3
Q178 0.752 0.036 0.162 !       0.67 eA-3
Q179 0.688 0.492 0.444 !       0.66 eA-3
Q180 0.405 0.265 0.864 !       0.66 eA-3
Q181 0.569 0.155 0.696 !       0.66 eA-3
Q182 0.423 0.110 0.722 !       0.66 eA-3
Q183 0.797 0.172 0.818 !       0.66 eA-3
Q184 0.041 0.235 0.085 !       0.65 eA-3
Q185 0.751 0.305 0.752 !       0.65 eA-3
Q186 0.607 0.422 0.772 !       0.65 eA-3
Q187 0.234 0.473 0.810 !       0.65 eA-3
Q188 0.561 0.079 0.223 !       0.64 eA-3
Q189 0.743 0.052 0.282 !       0.64 eA-3
Q190 0.999 0.356 0.001 !       0.64 eA-3
Q191 0.845 0.250 0.506 !       0.64 eA-3
Q192 0.189 0.333 0.079 !       0.63 eA-3
Q193 0.578 0.282 0.860 !       0.63 eA-3
Q194 0.172 0.295 0.993 !       0.63 eA-3
Q195 0.741 0.498 0.583 !       0.63 eA-3
Q196 0.906 0.405 0.444 !       0.63 eA-3
Q197 0.720 0.474 0.459 !       0.62 eA-3
Q198 0.189 0.460 0.706 !       0.62 eA-3
Q199 0.719 0.266 0.095 !       0.62 eA-3
;
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 0.725 -0.040 0.003 204 55 ' '
2 0.275 0.040 -0.003 202 55 ' '
3 0.725 0.040 0.502 202 55 ' '
4 0.275 -0.040 0.497 204 55 ' '
5 0.500 0.102 0.250 73 16 ' '
6 0.000 0.106 0.250 59 12 ' '
7 0.000 0.398 0.750 72 16 ' '
8 0.500 0.394 0.750 59 12 ' '
9 0.775 0.460 0.498 204 55 ' '
10 0.225 0.460 1.003 204 55 ' '
11 0.225 0.540 0.503 202 55 ' '
12 0.775 0.540 0.997 202 55 ' '
13 0.000 0.602 0.250 73 16 ' '
14 0.500 0.606 0.250 59 12 ' '
15 0.500 0.898 0.750 72 16 ' '
16 0.000 0.894 0.750 59 12 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
