# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_C42H36Co2N8O12
_database_code_depnum_ccdc_archive 'CCDC 2191606'
loop_
_audit_author_name
_audit_author_address
'Mingxing Yang'
;College of Chemistry and Materials Science, Fujian Normal University
China
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H36 Co2 N8 O12'
_chemical_formula_sum            'C42 H36 Co2 N8 O12'
_chemical_formula_weight         962.65

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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1563(4)
_cell_length_b                   13.5437(8)
_cell_length_c                   15.3945(6)
_cell_angle_alpha                88.728(4)
_cell_angle_beta                 82.586(3)
_cell_angle_gamma                87.645(4)
_cell_volume                     2097.79(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3668
_cell_measurement_theta_min      3.9130
_cell_measurement_theta_max      26.9920

_exptl_crystal_description       block
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_F_000             988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.865
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 16.0395
_diffrn_reflns_number            18432
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.136
_diffrn_reflns_theta_max         26.100
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8322
_reflns_number_gt                5573
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       '(CrystalClear; Rigaku, 2002)'
_computing_cell_refinement       '(CrystalClear; Rigaku, 2002)'
_computing_data_reduction        '(CrystalClear; Rigaku, 2002)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8322
_refine_ls_number_parameters     550
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 1.54451(4) 2.15471(3) 0.59419(3) 0.03317(13) Uani 1 1 d . . . . .
Co2 Co 1.05983(4) 1.58894(3) 0.86608(3) 0.03345(13) Uani 1 1 d . . . . .
O1 O 0.18880(17) 1.62622(16) 0.94511(14) 0.0394(5) Uani 1 1 d . . . . .
O2 O 0.32439(19) 1.58153(18) 0.82864(15) 0.0458(6) Uani 1 1 d . . . . .
O3 O 0.80548(19) 1.5662(2) 0.83437(16) 0.0553(7) Uani 1 1 d . . . . .
O4 O 0.89372(18) 1.62211(17) 0.94658(15) 0.0462(6) Uani 1 1 d . . . . .
O5 O 0.68945(18) 2.05189(16) 0.60660(14) 0.0404(6) Uani 1 1 d . . . . .
O6 O 0.79068(19) 2.19025(18) 0.56950(16) 0.0455(6) Uani 1 1 d . . . . .
O7 O 1.2763(2) 2.20323(19) 0.58976(18) 0.0566(7) Uani 1 1 d . . . . .
O8 O 1.39165(18) 2.06560(17) 0.61159(15) 0.0454(6) Uani 1 1 d . . . . .
O9 O 0.7302(3) 0.95450(19) 0.93608(16) 0.0635(7) Uani 1 1 d . . . . .
N1 N 0.4818(3) 1.6731(2) 1.18029(18) 0.0431(7) Uani 1 1 d . . . . .
N2 N 0.4640(3) 1.7464(2) 1.30724(19) 0.0467(7) Uani 1 1 d . . . . .
N3 N 1.0595(2) 1.6739(2) 0.75601(17) 0.0399(7) Uani 1 1 d . . . . .
N4 N 1.0507(2) 1.8024(2) 0.66772(17) 0.0369(6) Uani 1 1 d . . . . .
N5 N 1.0718(2) 1.4455(2) 0.83462(17) 0.0380(6) Uani 1 1 d . . . . .
N6 N 1.0060(3) 1.2933(2) 0.83173(18) 0.0446(7) Uani 1 1 d . . . . .
N7 N 0.4963(2) 0.7939(2) 0.66739(17) 0.0390(7) Uani 1 1 d . . . . .
N8 N 0.4514(2) 0.7977(2) 0.53203(17) 0.0351(6) Uani 1 1 d . . . . .
C1 C 0.4204(3) 1.6244(2) 0.9548(2) 0.0309(7) Uani 1 1 d . . . . .
C2 C 0.5484(2) 1.6106(2) 0.9130(2) 0.0304(7) Uani 1 1 d . . . . .
H2B H 0.561571 1.594731 0.853950 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6578(3) 1.6201(2) 0.9575(2) 0.0326(7) Uani 1 1 d . . . . .
C4 C 0.6378(3) 1.6425(2) 1.0458(2) 0.0386(8) Uani 1 1 d . . . . .
H4A H 0.709884 1.649047 1.076493 0.046 Uiso 1 1 calc R U . . .
C5 C 0.5092(3) 1.6552(2) 1.0877(2) 0.0390(8) Uani 1 1 d . . . . .
C6 C 0.4012(3) 1.6476(2) 1.0423(2) 0.0377(8) Uani 1 1 d . . . . .
H6A H 0.315544 1.658251 1.070854 0.045 Uiso 1 1 calc R U . . .
C7 C 0.3048(3) 1.6097(2) 0.9047(2) 0.0314(7) Uani 1 1 d . . . . .
C8 C 0.7941(3) 1.6010(3) 0.9084(2) 0.0396(8) Uani 1 1 d . . . . .
C9 C 0.3980(5) 1.6183(3) 1.2380(3) 0.0741(13) Uani 1 1 d . . . . .
H9A H 0.355621 1.561691 1.225669 0.089 Uiso 1 1 calc R U . . .
C10 C 0.3893(5) 1.6626(3) 1.3156(3) 0.0788(14) Uani 1 1 d . . . . .
H10A H 0.340558 1.640507 1.367126 0.095 Uiso 1 1 calc R U . . .
C11 C 0.5167(3) 1.7500(3) 1.2249(2) 0.0407(8) Uani 1 1 d . . . . .
C12 C 0.6038(4) 1.8284(3) 1.1850(3) 0.0719(12) Uani 1 1 d . . . . .
H12A H 0.629843 1.814957 1.124090 0.108 Uiso 1 1 calc R U . . .
H12B H 0.556574 1.891260 1.190615 0.108 Uiso 1 1 calc R U . . .
H12C H 0.681515 1.829756 1.214397 0.108 Uiso 1 1 calc R U . . .
C13 C 1.1601(2) 2.0549(2) 0.60808(19) 0.0319(7) Uani 1 1 d . . . . .
C14 C 1.0402(3) 2.1015(2) 0.59317(19) 0.0308(7) Uani 1 1 d . . . . .
H14A H 1.037375 2.168350 0.577957 0.037 Uiso 1 1 calc R U . . .
C15 C 0.9251(3) 2.0490(2) 0.60083(19) 0.0297(7) Uani 1 1 d . . . . .
C16 C 0.9289(3) 1.9496(2) 0.62412(19) 0.0328(7) Uani 1 1 d . . . . .
H16A H 0.851813 1.914058 0.629773 0.039 Uiso 1 1 calc R U . . .
C17 C 1.0486(3) 1.9037(2) 0.6389(2) 0.0334(7) Uani 1 1 d . . . . .
C18 C 1.1640(3) 1.9556(2) 0.6292(2) 0.0348(8) Uani 1 1 d . . . . .
H18A H 1.244391 1.923410 0.636936 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7938(3) 2.1019(3) 0.5899(2) 0.0342(8) Uani 1 1 d . . . . .
C20 C 1.2838(3) 2.1130(3) 0.6017(2) 0.0379(8) Uani 1 1 d . . . . .
C21 C 1.0200(4) 1.7224(3) 0.6227(2) 0.0530(10) Uani 1 1 d . . . . .
H21A H 0.999030 1.722277 0.565692 0.064 Uiso 1 1 calc R U . . .
C22 C 1.0261(4) 1.6443(3) 0.6772(2) 0.0533(10) Uani 1 1 d . . . . .
H22A H 1.010020 1.579661 0.663620 0.064 Uiso 1 1 calc R U . . .
C23 C 1.0746(3) 1.7695(2) 0.7488(2) 0.0354(8) Uani 1 1 d . . . . .
C24 C 1.1069(4) 1.8339(3) 0.8192(2) 0.0603(11) Uani 1 1 d . . . . .
H24A H 1.112670 1.900882 0.797644 0.090 Uiso 1 1 calc R U . . .
H24B H 1.038535 1.830620 0.868315 0.090 Uiso 1 1 calc R U . . .
H24C H 1.190507 1.812035 0.837217 0.090 Uiso 1 1 calc R U . . .
C25 C 1.1393(4) 1.3999(3) 0.7623(3) 0.0578(10) Uani 1 1 d . . . . .
H25A H 1.202845 1.428953 0.721902 0.069 Uiso 1 1 calc R U . . .
C26 C 1.0992(4) 1.3072(3) 0.7591(3) 0.0663(12) Uani 1 1 d . . . . .
H26A H 1.128491 1.261129 0.716330 0.080 Uiso 1 1 calc R U . . .
C27 C 0.9939(3) 1.3788(2) 0.8743(2) 0.0372(8) Uani 1 1 d . . . . .
H27A H 0.937035 1.389768 0.925799 0.045 Uiso 1 1 calc R U . . .
C28 C 0.9348(3) 1.2064(2) 0.8566(2) 0.0432(8) Uani 1 1 d . . . . .
C29 C 0.9398(4) 1.1638(3) 0.9379(2) 0.0553(10) Uani 1 1 d . . . . .
H29A H 0.990963 1.191030 0.976522 0.066 Uiso 1 1 calc R U . . .
C30 C 0.8695(4) 1.0811(3) 0.9624(2) 0.0570(10) Uani 1 1 d . . . . .
H30A H 0.872251 1.053431 1.018044 0.068 Uiso 1 1 calc R U . . .
C31 C 0.7957(4) 1.0389(3) 0.9063(2) 0.0480(9) Uani 1 1 d . . . . .
C32 C 0.7876(4) 1.0817(3) 0.8248(2) 0.0602(11) Uani 1 1 d . . . . .
H32A H 0.736222 1.054204 0.786423 0.072 Uiso 1 1 calc R U . . .
C33 C 0.8571(4) 1.1661(3) 0.8009(2) 0.0582(10) Uani 1 1 d . . . . .
H33A H 0.850985 1.195783 0.746442 0.070 Uiso 1 1 calc R U . . .
C34 C 0.6654(4) 0.9062(3) 0.8745(2) 0.0467(9) Uani 1 1 d . . . . .
C35 C 0.7326(3) 0.8350(3) 0.8248(3) 0.0589(11) Uani 1 1 d . . . . .
H35A H 0.817226 0.813280 0.835434 0.071 Uiso 1 1 calc R U . . .
C36 C 0.6741(3) 0.7943(3) 0.7576(2) 0.0554(10) Uani 1 1 d . . . . .
H36A H 0.719802 0.745402 0.722997 0.066 Uiso 1 1 calc R U . . .
C37 C 0.5514(3) 0.8258(2) 0.7427(2) 0.0401(8) Uani 1 1 d . . . . .
C38 C 0.4817(4) 0.8911(4) 0.7980(3) 0.0932(17) Uani 1 1 d . U . . .
H38A H 0.394529 0.909221 0.790526 0.112 Uiso 1 1 calc R U . . .
C39 C 0.5386(5) 0.9314(4) 0.8657(3) 0.0958(17) Uani 1 1 d . U . . .
H39A H 0.489680 0.975128 0.904261 0.115 Uiso 1 1 calc R U . . .
C40 C 0.4107(4) 0.7194(3) 0.6612(3) 0.0537(10) Uani 1 1 d . . . . .
H40A H 0.377784 0.675595 0.705293 0.064 Uiso 1 1 calc R U . . .
C41 C 0.3846(3) 0.7232(3) 0.5772(2) 0.0510(9) Uani 1 1 d . . . . .
H41A H 0.328936 0.681103 0.553631 0.061 Uiso 1 1 calc R U . . .
C42 C 0.5166(3) 0.8392(2) 0.5886(2) 0.0366(8) Uani 1 1 d . . . . .
H42A H 0.570060 0.893087 0.575824 0.044 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
Co1 O8 1.993(2) . ?
Co1 O5 2.0088(19) 1_655 ?
Co1 N8 2.030(3) 2_786 ?
Co1 N2 2.037(3) 2_797 ?
Co2 O1 1.986(2) 1_655 ?
Co2 O4 2.002(2) . ?
Co2 N5 2.008(3) . ?
Co2 N3 2.027(3) . ?
O1 C7 1.273(3) . ?
O2 C7 1.228(3) . ?
O3 C8 1.233(4) . ?
O4 C8 1.278(3) . ?
O5 C19 1.276(4) . ?
O6 C19 1.231(4) . ?
O7 C20 1.233(4) . ?
O8 C20 1.271(3) . ?
O9 C31 1.387(4) . ?
O9 C34 1.408(4) . ?
N1 C11 1.345(4) . ?
N1 C9 1.375(5) . ?
N1 C5 1.440(4) . ?
N2 C11 1.311(4) . ?
N2 C10 1.385(5) . ?
N3 C23 1.311(4) . ?
N3 C22 1.374(4) . ?
N4 C23 1.364(4) . ?
N4 C21 1.366(4) . ?
N4 C17 1.433(4) . ?
N5 C27 1.313(4) . ?
N5 C25 1.374(4) . ?
N6 C27 1.337(4) . ?
N6 C26 1.383(5) . ?
N6 C28 1.426(4) . ?
N7 C42 1.343(4) . ?
N7 C40 1.371(4) . ?
N7 C37 1.432(4) . ?
N8 C42 1.309(4) . ?
N8 C41 1.366(4) . ?
C1 C6 1.378(4) . ?
C1 C2 1.381(4) . ?
C1 C7 1.508(4) . ?
C2 C3 1.390(4) . ?
C2 H2B 0.9300 . ?
C3 C4 1.387(4) . ?
C3 C8 1.505(4) . ?
C4 C5 1.386(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.383(4) . ?
C6 H6A 0.9300 . ?
C9 C10 1.338(5) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.482(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.377(4) . ?
C13 C14 1.392(4) . ?
C13 C20 1.501(4) . ?
C14 C15 1.384(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.386(4) . ?
C15 C19 1.514(4) . ?
C16 C17 1.385(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.381(4) . ?
C18 H18A 0.9300 . ?
C21 C22 1.340(5) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.484(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.339(5) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C33 1.374(5) . ?
C28 C29 1.373(5) . ?
C29 C30 1.373(5) . ?
C29 H29A 0.9300 . ?
C30 C31 1.363(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.381(5) . ?
C32 C33 1.385(5) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C39 1.342(5) . ?
C34 C35 1.351(5) . ?
C35 C36 1.392(5) . ?
C35 H35A 0.9300 . ?
C36 C37 1.347(4) . ?
C36 H36A 0.9300 . ?
C37 C38 1.355(5) . ?
C38 C39 1.386(5) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 C41 1.352(5) . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?

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
O8 Co1 O5 97.73(9) . 1_655 ?
O8 Co1 N8 103.72(10) . 2_786 ?
O5 Co1 N8 111.25(9) 1_655 2_786 ?
O8 Co1 N2 111.65(11) . 2_797 ?
O5 Co1 N2 109.58(10) 1_655 2_797 ?
N8 Co1 N2 120.42(12) 2_786 2_797 ?
O1 Co2 O4 97.45(8) 1_655 . ?
O1 Co2 N5 114.19(9) 1_655 . ?
O4 Co2 N5 111.52(10) . . ?
O1 Co2 N3 114.94(10) 1_655 . ?
O4 Co2 N3 108.31(10) . . ?
N5 Co2 N3 109.74(11) . . ?
C7 O1 Co2 107.29(19) . 1_455 ?
C8 O4 Co2 108.3(2) . . ?
C19 O5 Co1 102.07(19) . 1_455 ?
C20 O8 Co1 110.8(2) . . ?
C31 O9 C34 116.1(3) . . ?
C11 N1 C9 106.8(3) . . ?
C11 N1 C5 128.3(3) . . ?
C9 N1 C5 124.4(3) . . ?
C11 N2 C10 105.5(3) . . ?
C11 N2 Co1 132.1(3) . 2_797 ?
C10 N2 Co1 121.7(2) . 2_797 ?
C23 N3 C22 106.5(3) . . ?
C23 N3 Co2 127.0(2) . . ?
C22 N3 Co2 126.1(2) . . ?
C23 N4 C21 107.4(3) . . ?
C23 N4 C17 125.4(3) . . ?
C21 N4 C17 127.0(3) . . ?
C27 N5 C25 105.7(3) . . ?
C27 N5 Co2 123.7(2) . . ?
C25 N5 Co2 129.6(3) . . ?
C27 N6 C26 106.1(3) . . ?
C27 N6 C28 126.2(3) . . ?
C26 N6 C28 127.6(3) . . ?
C42 N7 C40 107.5(3) . . ?
C42 N7 C37 123.5(3) . . ?
C40 N7 C37 129.0(3) . . ?
C42 N8 C41 105.6(3) . . ?
C42 N8 Co1 123.2(2) . 2_786 ?
C41 N8 Co1 131.1(2) . 2_786 ?
C6 C1 C2 119.2(3) . . ?
C6 C1 C7 121.4(2) . . ?
C2 C1 C7 119.3(3) . . ?
C1 C2 C3 121.2(3) . . ?
C1 C2 H2B 119.4 . . ?
C3 C2 H2B 119.4 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 C8 122.4(3) . . ?
C2 C3 C8 118.3(3) . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 N1 117.2(3) . . ?
C4 C5 N1 122.0(3) . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
O2 C7 O1 122.7(3) . . ?
O2 C7 C1 120.2(3) . . ?
O1 C7 C1 117.1(3) . . ?
O3 C8 O4 123.0(3) . . ?
O3 C8 C3 119.5(3) . . ?
O4 C8 C3 117.5(3) . . ?
C10 C9 N1 106.6(4) . . ?
C10 C9 H9A 126.7 . . ?
N1 C9 H9A 126.7 . . ?
C9 C10 N2 109.6(4) . . ?
C9 C10 H10A 125.2 . . ?
N2 C10 H10A 125.2 . . ?
N2 C11 N1 111.4(3) . . ?
N2 C11 C12 124.9(3) . . ?
N1 C11 C12 123.6(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 119.5(3) . . ?
C18 C13 C20 120.4(2) . . ?
C14 C13 C20 120.0(3) . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C16 119.8(2) . . ?
C14 C15 C19 119.9(3) . . ?
C16 C15 C19 120.1(3) . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 N4 120.1(2) . . ?
C16 C17 N4 119.2(3) . . ?
C13 C18 C17 120.1(3) . . ?
C13 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
O6 C19 O5 123.0(3) . . ?
O6 C19 C15 120.0(3) . . ?
O5 C19 C15 117.0(3) . . ?
O7 C20 O8 123.3(3) . . ?
O7 C20 C13 119.4(3) . . ?
O8 C20 C13 117.2(3) . . ?
C22 C21 N4 106.3(3) . . ?
C22 C21 H21A 126.8 . . ?
N4 C21 H21A 126.8 . . ?
C21 C22 N3 109.9(3) . . ?
C21 C22 H22A 125.1 . . ?
N3 C22 H22A 125.1 . . ?
N3 C23 N4 109.9(3) . . ?
N3 C23 C24 125.5(3) . . ?
N4 C23 C24 124.5(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N5 109.4(3) . . ?
C26 C25 H25A 125.3 . . ?
N5 C25 H25A 125.3 . . ?
C25 C26 N6 106.8(3) . . ?
C25 C26 H26A 126.6 . . ?
N6 C26 H26A 126.6 . . ?
N5 C27 N6 112.0(3) . . ?
N5 C27 H27A 124.0 . . ?
N6 C27 H27A 124.0 . . ?
C33 C28 C29 119.1(4) . . ?
C33 C28 N6 120.7(3) . . ?
C29 C28 N6 120.2(3) . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C30 C31 C32 119.8(4) . . ?
C30 C31 O9 116.8(3) . . ?
C32 C31 O9 123.4(3) . . ?
C31 C32 C33 119.1(3) . . ?
C31 C32 H32A 120.4 . . ?
C33 C32 H32A 120.4 . . ?
C28 C33 C32 120.9(3) . . ?
C28 C33 H33A 119.6 . . ?
C32 C33 H33A 119.6 . . ?
C39 C34 C35 120.9(3) . . ?
C39 C34 O9 119.9(4) . . ?
C35 C34 O9 119.2(3) . . ?
C34 C35 C36 119.4(3) . . ?
C34 C35 H35A 120.3 . . ?
C36 C35 H35A 120.3 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C36 C37 C38 119.3(3) . . ?
C36 C37 N7 120.7(3) . . ?
C38 C37 N7 119.9(3) . . ?
C37 C38 C39 121.0(4) . . ?
C37 C38 H38A 119.5 . . ?
C39 C38 H38A 119.5 . . ?
C34 C39 C38 118.8(4) . . ?
C34 C39 H39A 120.6 . . ?
C38 C39 H39A 120.6 . . ?
C41 C40 N7 105.3(3) . . ?
C41 C40 H40A 127.4 . . ?
N7 C40 H40A 127.4 . . ?
C40 C41 N8 110.3(3) . . ?
C40 C41 H41A 124.8 . . ?
N8 C41 H41A 124.8 . . ?
N8 C42 N7 111.3(3) . . ?
N8 C42 H42A 124.4 . . ?
N7 C42 H42A 124.4 . . ?

_refine_diff_density_max         0.400
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.062




####################################################################### 
# 
# 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_d
_database_code_depnum_ccdc_archive 'CCDC 2191602'
loop_
_audit_author_name
_audit_author_address
'Mingxing Yang'
;College of Chemistry and Materials Science, Fujian Normal University
China
;
_audit_update_record             
;
2022-10-15 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H11 Co N2 O5.50'
_chemical_formula_sum            'C12 H11 Co N2 O5.50'
_chemical_formula_weight         330.16

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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   9.9453(10)
_cell_length_b                   18.0179(18)
_cell_length_c                   7.1046(14)
_cell_angle_alpha                90
_cell_angle_beta                 104.339(14)
_cell_angle_gamma                90
_cell_volume                     1233.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1304
_cell_measurement_theta_min      4.1900
_cell_measurement_theta_max      28.2750

_exptl_crystal_description       column
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.418
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 16.0395
_diffrn_reflns_number            5510
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.168
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2424
_reflns_number_gt                1794
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       '(CrystalClear; Rigaku, 2002)'
_computing_cell_refinement       '(CrystalClear; Rigaku, 2002)'
_computing_data_reduction        '(CrystalClear; Rigaku, 2002)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+1.4904P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2424
_refine_ls_number_parameters     207
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1197
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.74057(5) 0.17295(3) 0.72732(9) 0.0351(2) Uani 1 1 d . . . . .
O1 O 0.5669(2) 0.22974(15) 0.7271(4) 0.0340(7) Uani 1 1 d . . . . .
O2 O 0.4259(3) 0.13228(16) 0.6515(5) 0.0477(8) Uani 1 1 d . . . . .
O3 O -0.0723(11) 0.1768(3) 0.679(2) 0.0455(17) Uani 0.814(8) 1 d D . P A 1
O4 O -0.1722(3) 0.2762(2) 0.5244(8) 0.0469(14) Uani 0.814(8) 1 d D . P A 1
O3B O -0.051(6) 0.1690(13) 0.654(10) 0.0455(17) Uani 0.186(8) 1 d D . P A 2
O4B O -0.1495(16) 0.2739(9) 0.670(3) 0.0469(14) Uani 0.186(8) 1 d D . P A 2
O5 O 0.6586(3) 0.14032(19) 0.4352(5) 0.0477(8) Uani 1 1 d D . . . .
H1 H 0.646(5) 0.1807(14) 0.379(7) 0.072 Uiso 1 1 d D U . . .
H2 H 0.595(3) 0.1108(19) 0.408(7) 0.072 Uiso 1 1 d D U . . .
N1 N 0.2496(3) 0.57111(17) 0.6423(5) 0.0265(7) Uani 1 1 d . . . . .
N2 N 0.2411(3) 0.45157(17) 0.5802(4) 0.0234(7) Uani 1 1 d . . . . .
C1 C 0.3236(3) 0.2512(2) 0.6455(5) 0.0209(7) Uani 1 1 d . . . . .
C2 C 0.1925(4) 0.2219(2) 0.6367(5) 0.0241(8) Uani 1 1 d . . . . .
H2A H 0.181965 0.171021 0.650431 0.029 Uiso 1 1 calc R U . . .
C3 C 0.0772(3) 0.2682(2) 0.6074(6) 0.0260(8) Uani 1 1 d . . . . .
C4 C 0.0929(4) 0.3442(2) 0.5870(6) 0.0277(9) Uani 1 1 d . . . . .
H4A H 0.015994 0.375323 0.564995 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2237(3) 0.37312(19) 0.5997(5) 0.0214(8) Uani 1 1 d . . . . .
C6 C 0.3384(3) 0.32690(19) 0.6273(5) 0.0211(8) Uani 1 1 d . . . . .
H6A H 0.425537 0.346938 0.633523 0.025 Uiso 1 1 calc R U . . .
C7 C 0.3022(4) 0.4846(2) 0.4482(6) 0.0360(10) Uani 1 1 d . . . . .
H7A H 0.335053 0.461165 0.351915 0.043 Uiso 1 1 calc R U . . .
C8 C 0.3049(4) 0.5575(2) 0.4860(6) 0.0383(10) Uani 1 1 d . . . . .
H8A H 0.339076 0.593694 0.416833 0.046 Uiso 1 1 calc R U . . .
C9 C 0.2101(3) 0.5059(2) 0.6952(5) 0.0228(8) Uani 1 1 d . . . . .
C10 C 0.4466(4) 0.1991(2) 0.6765(5) 0.0265(8) Uani 1 1 d . . . . .
C11 C -0.0634(4) 0.2377(2) 0.6046(7) 0.0380(10) Uani 1 1 d D . . . .
C12 C 0.1447(5) 0.4921(2) 0.8591(7) 0.0441(12) Uani 1 1 d . . . . .
H12A H 0.192837 0.452587 0.938621 0.066 Uiso 1 1 calc R U . . .
H12B H 0.049249 0.478489 0.808524 0.066 Uiso 1 1 calc R U . . .
H12C H 0.149858 0.536369 0.935727 0.066 Uiso 1 1 calc R U . . .
O1W O 0.5070(8) 0.0188(4) 0.4341(14) 0.067(2) Uani 0.5 1 d D . P B -1
H1A H 0.508(7) -0.0265(10) 0.419(11) 0.100 Uiso 1 1 d D 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
Co1 O3 1.975(7) 1_655 ?
Co1 O1 2.007(2) . ?
Co1 N1 2.047(3) 2_646 ?
Co1 O5 2.117(3) . ?
Co1 O4B 2.212(17) 1_655 ?
Co1 O3B 2.26(4) 1_655 ?
Co1 O4 2.267(5) 4_666 ?
O1 C10 1.286(4) . ?
O2 C10 1.227(5) . ?
O3 C11 1.233(6) . ?
O4 C11 1.293(5) . ?
O3B C11 1.284(16) . ?
O4B C11 1.252(13) . ?
O5 H1 0.824(10) . ?
O5 H2 0.814(10) . ?
N1 C9 1.324(4) . ?
N1 C8 1.377(5) . ?
N2 C9 1.358(4) . ?
N2 C7 1.373(5) . ?
N2 C5 1.435(4) . ?
C1 C6 1.381(5) . ?
C1 C2 1.394(5) . ?
C1 C10 1.514(5) . ?
C2 C3 1.392(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.388(5) . ?
C3 C11 1.498(5) . ?
C4 C5 1.385(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.386(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.339(6) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C12 1.488(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
O1W H1A 0.823(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O1 146.08(16) 1_655 . ?
O3 Co1 N1 99.67(17) 1_655 2_646 ?
O1 Co1 N1 113.69(12) . 2_646 ?
O3 Co1 O5 89.5(4) 1_655 . ?
O1 Co1 O5 91.06(12) . . ?
N1 Co1 O5 99.11(13) 2_646 . ?
O3 Co1 O4B 53.8(4) 1_655 1_655 ?
O1 Co1 O4B 92.6(3) . 1_655 ?
N1 Co1 O4B 148.3(5) 2_646 1_655 ?
O5 Co1 O4B 97.8(6) . 1_655 ?
O3 Co1 O3B 5(2) 1_655 1_655 ?
O1 Co1 O3B 148.6(5) . 1_655 ?
N1 Co1 O3B 97.6(5) 2_646 1_655 ?
O5 Co1 O3B 85.2(19) . 1_655 ?
O3 Co1 O4 89.2(4) 1_655 4_666 ?
O1 Co1 O4 85.73(12) . 4_666 ?
N1 Co1 O4 88.65(14) 2_646 4_666 ?
O5 Co1 O4 172.24(14) . 4_666 ?
C10 O1 Co1 121.5(2) . . ?
C11 O3 Co1 106.1(4) . 1_455 ?
C11 O4 Co1 135.5(4) . 4_465 ?
C11 O3B Co1 90.1(17) . 1_455 ?
C11 O4B Co1 93.2(9) . 1_455 ?
Co1 O5 H1 102(4) . . ?
Co1 O5 H2 120(4) . . ?
H1 O5 H2 116(2) . . ?
C9 N1 C8 106.1(3) . . ?
C9 N1 Co1 130.7(2) . 2_656 ?
C8 N1 Co1 122.7(3) . 2_656 ?
C9 N2 C7 107.6(3) . . ?
C9 N2 C5 126.9(3) . . ?
C7 N2 C5 125.3(3) . . ?
C6 C1 C2 119.3(3) . . ?
C6 C1 C10 121.7(3) . . ?
C2 C1 C10 119.0(3) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 C11 119.3(3) . . ?
C2 C3 C11 120.9(3) . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 N2 119.9(3) . . ?
C6 C5 N2 119.4(3) . . ?
C1 C6 C5 120.3(3) . . ?
C1 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C8 C7 N2 106.2(4) . . ?
C8 C7 H7A 126.9 . . ?
N2 C7 H7A 126.9 . . ?
C7 C8 N1 110.1(4) . . ?
C7 C8 H8A 124.9 . . ?
N1 C8 H8A 124.9 . . ?
N1 C9 N2 109.9(3) . . ?
N1 C9 C12 126.0(3) . . ?
N2 C9 C12 124.0(3) . . ?
O2 C10 O1 124.9(3) . . ?
O2 C10 C1 119.2(3) . . ?
O1 C10 C1 115.9(3) . . ?
O4B C11 O3B 115.4(18) . . ?
O3 C11 O4 121.8(6) . . ?
O3 C11 C3 119.2(6) . . ?
O4B C11 C3 121.7(8) . . ?
O3B C11 C3 109(2) . . ?
O4 C11 C3 119.0(4) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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
C6 C1 C2 C3 0.8(5) . . . . ?
C10 C1 C2 C3 -179.7(3) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C1 C2 C3 C11 -177.8(4) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
C11 C3 C4 C5 176.6(4) . . . . ?
C3 C4 C5 C6 1.7(6) . . . . ?
C3 C4 C5 N2 -179.6(3) . . . . ?
C9 N2 C5 C4 60.7(5) . . . . ?
C7 N2 C5 C4 -124.3(4) . . . . ?
C9 N2 C5 C6 -120.6(4) . . . . ?
C7 N2 C5 C6 54.4(5) . . . . ?
C2 C1 C6 C5 -0.2(5) . . . . ?
C10 C1 C6 C5 -179.8(3) . . . . ?
C4 C5 C6 C1 -1.0(5) . . . . ?
N2 C5 C6 C1 -179.7(3) . . . . ?
C9 N2 C7 C8 -0.6(4) . . . . ?
C5 N2 C7 C8 -176.4(3) . . . . ?
N2 C7 C8 N1 1.4(5) . . . . ?
C9 N1 C8 C7 -1.6(5) . . . . ?
Co1 N1 C8 C7 170.9(3) 2_656 . . . ?
C8 N1 C9 N2 1.2(4) . . . . ?
Co1 N1 C9 N2 -170.5(2) 2_656 . . . ?
C8 N1 C9 C12 179.7(4) . . . . ?
Co1 N1 C9 C12 7.9(6) 2_656 . . . ?
C7 N2 C9 N1 -0.4(4) . . . . ?
C5 N2 C9 N1 175.3(3) . . . . ?
C7 N2 C9 C12 -178.9(4) . . . . ?
C5 N2 C9 C12 -3.2(6) . . . . ?
Co1 O1 C10 O2 11.0(6) . . . . ?
Co1 O1 C10 C1 -168.6(2) . . . . ?
C6 C1 C10 O2 -164.9(4) . . . . ?
C2 C1 C10 O2 15.6(5) . . . . ?
C6 C1 C10 O1 14.8(5) . . . . ?
C2 C1 C10 O1 -164.8(3) . . . . ?
Co1 O3 C11 O4 -18.9(11) 1_455 . . . ?
Co1 O3 C11 C3 160.8(4) 1_455 . . . ?
Co1 O4B C11 O3B -20(4) 1_455 . . . ?
Co1 O4B C11 C3 -155.5(4) 1_455 . . . ?
Co1 O3B C11 O4B 19(4) 1_455 . . . ?
Co1 O3B C11 C3 160.4(10) 1_455 . . . ?
Co1 O4 C11 O3 -124.1(8) 4_465 . . . ?
Co1 O4 C11 C3 56.2(6) 4_465 . . . ?
C4 C3 C11 O3 -158.0(8) . . . . ?
C2 C3 C11 O3 19.8(9) . . . . ?
C4 C3 C11 O4B -32.5(14) . . . . ?
C2 C3 C11 O4B 145.3(13) . . . . ?
C4 C3 C11 O3B -171(3) . . . . ?
C2 C3 C11 O3B 7(3) . . . . ?
C4 C3 C11 O4 21.7(6) . . . . ?
C2 C3 C11 O4 -160.5(4) . . . . ?

_refine_diff_density_max         0.654
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.079



####################################################################### 
# 
# 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_C36H26Co2N8O8
_database_code_depnum_ccdc_archive 'CCDC 2191603'
loop_
_audit_author_name
_audit_author_address
'Mingxing Yang'
;College of Chemistry and Materials Science, Fujian Normal University
China
;
_audit_update_record             
;
2022-10-07 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H26 Co2 N8 O8'
_chemical_formula_sum            'C36 H26 Co2 N8 O8'
_chemical_formula_weight         816.51

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   10.064(2)
_cell_length_b                   14.736(3)
_cell_length_c                   15.222(3)
_cell_angle_alpha                90
_cell_angle_beta                 129.134(10)
_cell_angle_gamma                90
_cell_volume                     1751.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5309
_cell_measurement_theta_max      27.4894
_cell_measurement_theta_min      2.0251

_exptl_crystal_description       column
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.013
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            13596
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.953
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3975
_reflns_number_gt                3555
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       '(CrystalClear; Rigaku, 2002)'
_computing_cell_refinement       '(CrystalClear; Rigaku, 2002)'
_computing_data_reduction        '(CrystalClear; Rigaku, 2002)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0721P)²+0.2914P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3975
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.1046
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.43270(3) 0.15494(2) 0.46422(2) 0.02656(11) Uani 1 1 d . . . . .
O1 O 0.1901(2) 0.19300(11) 0.47470(14) 0.0496(4) Uani 1 1 d . . . . .
O2 O 0.20919(17) 0.08974(9) 0.37870(12) 0.0382(3) Uani 1 1 d . . . . .
O3 O -0.2524(2) 0.16870(11) 0.51743(14) 0.0477(4) Uani 1 1 d . . . . .
O4 O -0.48134(18) 0.08411(10) 0.39874(13) 0.0429(3) Uani 1 1 d . . . . .
N1 N -0.3599(2) -0.08481(11) 0.16710(14) 0.0366(4) Uani 1 1 d . . . . .
N2 N -0.4286(2) -0.21284(11) 0.07491(13) 0.0358(4) Uani 1 1 d . . . . .
N3 N 0.7612(2) 0.10784(11) 0.81074(12) 0.0370(4) Uani 1 1 d . . . . .
N4 N 0.5752(2) 0.15125(10) 0.63379(12) 0.0310(3) Uani 1 1 d . . . . .
C1 C -0.0315(2) 0.08337(12) 0.37386(16) 0.0315(4) Uani 1 1 d . . . . .
C2 C -0.1035(2) 0.11213(12) 0.42213(16) 0.0311(4) Uani 1 1 d . . . . .
H2A H -0.047709 0.156276 0.478387 0.037 Uiso 1 1 calc R U . . .
C3 C -0.2567(2) 0.07655(12) 0.38841(15) 0.0306(4) Uani 1 1 d . . . . .
C4 C -0.3391(2) 0.01054(13) 0.30497(16) 0.0352(4) Uani 1 1 d . . . . .
H4A H -0.441408 -0.014472 0.282157 0.042 Uiso 1 1 calc R U . . .
C5 C -0.2689(2) -0.01801(13) 0.25574(16) 0.0348(4) Uani 1 1 d . . . . .
C6 C -0.1156(2) 0.01755(13) 0.28941(16) 0.0355(4) Uani 1 1 d . . . . .
H6A H -0.069269 -0.002392 0.255857 0.043 Uiso 1 1 calc R U . . .
C7 C 0.1333(2) 0.12558(14) 0.41258(16) 0.0339(4) Uani 1 1 d . . . . .
C8 C -0.3333(2) 0.11231(13) 0.44053(16) 0.0339(4) Uani 1 1 d . . . . .
C9 C -0.5241(3) -0.07477(15) 0.06667(17) 0.0432(5) Uani 1 1 d . . . . .
H9A H -0.593238 -0.023588 0.042607 0.052 Uiso 1 1 calc R U . . .
C10 C -0.5647(3) -0.15358(14) 0.01039(18) 0.0418(5) Uani 1 1 d . . . . .
H10A H -0.667903 -0.166160 -0.060647 0.050 Uiso 1 1 calc R U . . .
C11 C -0.3077(3) -0.16932(14) 0.16925(18) 0.0400(5) Uani 1 1 d . . . . .
C12 C -0.1413(4) -0.2091(2) 0.2655(2) 0.0899(12) Uani 1 1 d . . . . .
H12A H -0.144629 -0.273667 0.256133 0.135 Uiso 1 1 calc R U . . .
H12B H -0.120235 -0.195501 0.335043 0.135 Uiso 1 1 calc R U . . .
H12C H -0.051341 -0.183791 0.267720 0.135 Uiso 1 1 calc R U . . .
C13 C 1.0096(4) 0.09283(16) 1.0094(2) 0.0779(10) Uani 1 1 d . . . . .
H13A H 1.016959 0.155725 1.015771 0.093 Uiso 1 1 calc R U . . .
C14 C 0.8744(4) -0.03859(16) 0.89627(19) 0.0729(10) Uani 1 1 d . . . . .
H14A H 0.790568 -0.065152 0.826313 0.087 Uiso 1 1 calc R U . . .
C15 C 0.8844(3) 0.05265(14) 0.90704(16) 0.0426(5) Uani 1 1 d . . . . .
C16 C 0.6793(3) 0.18301(15) 0.80978(17) 0.0462(5) Uani 1 1 d . . . . .
H16A H 0.699280 0.210679 0.872063 0.055 Uiso 1 1 calc R U . . .
C17 C 0.5641(3) 0.20862(14) 0.70034(17) 0.0428(5) Uani 1 1 d . . . . .
H17A H 0.489039 0.257360 0.674055 0.051 Uiso 1 1 calc R U . . .
C18 C 0.6949(2) 0.09145(13) 0.70254(14) 0.0325(4) Uani 1 1 d . . . . .
H18B H 0.729048 0.044527 0.679903 0.039 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
Co1 O4 1.9797(13) 1_655 ?
Co1 O2 1.9953(14) . ?
Co1 N4 2.0124(16) . ?
Co1 N2 2.0302(16) 2 ?
O1 C7 1.235(3) . ?
O2 C7 1.275(2) . ?
O3 C8 1.233(2) . ?
O4 C8 1.266(2) . ?
N1 C11 1.344(3) . ?
N1 C9 1.379(3) . ?
N1 C5 1.438(2) . ?
N2 C11 1.322(3) . ?
N2 C10 1.380(3) . ?
N3 C18 1.352(2) . ?
N3 C16 1.375(3) . ?
N3 C15 1.433(2) . ?
N4 C18 1.316(2) . ?
N4 C17 1.377(2) . ?
C1 C2 1.384(2) . ?
C1 C6 1.391(3) . ?
C1 C7 1.500(2) . ?
C2 C3 1.385(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.385(2) . ?
C3 C8 1.507(2) . ?
C4 C5 1.381(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.385(3) . ?
C6 H6A 0.9300 . ?
C9 C10 1.345(3) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.482(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C15 1.374(3) . ?
C13 C14 1.396(3) 3_757 ?
C13 H13A 0.9300 . ?
C14 C15 1.351(3) . ?
C14 H14A 0.9300 . ?
C16 C17 1.351(3) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 H18B 0.9300 . ?

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
O4 Co1 O2 95.08(6) 1_655 . ?
O4 Co1 N4 116.59(7) 1_655 . ?
O2 Co1 N4 114.90(6) . . ?
O4 Co1 N2 107.03(7) 1_655 2 ?
O2 Co1 N2 117.70(6) . 2 ?
N4 Co1 N2 105.56(6) . 2 ?
C7 O2 Co1 104.67(12) . . ?
C8 O4 Co1 108.91(12) . 1_455 ?
C11 N1 C9 107.65(16) . . ?
C11 N1 C5 127.11(17) . . ?
C9 N1 C5 125.09(17) . . ?
C11 N2 C10 106.59(17) . . ?
C11 N2 Co1 128.21(14) . 2_545 ?
C10 N2 Co1 124.82(13) . 2_545 ?
C18 N3 C16 107.40(16) . . ?
C18 N3 C15 126.00(17) . . ?
C16 N3 C15 126.43(16) . . ?
C18 N4 C17 106.53(16) . . ?
C18 N4 Co1 126.28(12) . . ?
C17 N4 Co1 127.17(13) . . ?
C2 C1 C6 119.15(16) . . ?
C2 C1 C7 118.91(16) . . ?
C6 C1 C7 121.93(16) . . ?
C1 C2 C3 121.39(17) . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 H2A 119.3 . . ?
C4 C3 C2 119.20(16) . . ?
C4 C3 C8 121.29(16) . . ?
C2 C3 C8 119.48(16) . . ?
C5 C4 C3 119.77(17) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 121.06(17) . . ?
C4 C5 N1 118.44(16) . . ?
C6 C5 N1 120.49(16) . . ?
C5 C6 C1 119.43(16) . . ?
C5 C6 H6A 120.3 . . ?
C1 C6 H6A 120.3 . . ?
O1 C7 O2 122.47(17) . . ?
O1 C7 C1 119.80(17) . . ?
O2 C7 C1 117.73(17) . . ?
O3 C8 O4 124.09(17) . . ?
O3 C8 C3 119.02(17) . . ?
O4 C8 C3 116.84(16) . . ?
C10 C9 N1 106.44(19) . . ?
C10 C9 H9A 126.8 . . ?
N1 C9 H9A 126.8 . . ?
C9 C10 N2 109.11(19) . . ?
C9 C10 H10A 125.4 . . ?
N2 C10 H10A 125.4 . . ?
N2 C11 N1 110.21(18) . . ?
N2 C11 C12 124.96(19) . . ?
N1 C11 C12 124.80(19) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 119.5(2) . 3_757 ?
C15 C13 H13A 120.2 . . ?
C14 C13 H13A 120.2 3_757 . ?
C15 C14 C13 119.7(2) . 3_757 ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 3_757 . ?
C14 C15 C13 120.8(2) . . ?
C14 C15 N3 119.39(19) . . ?
C13 C15 N3 119.85(19) . . ?
C17 C16 N3 106.29(17) . . ?
C17 C16 H16A 126.9 . . ?
N3 C16 H16A 126.9 . . ?
C16 C17 N4 109.32(18) . . ?
C16 C17 H17A 125.3 . . ?
N4 C17 H17A 125.3 . . ?
N4 C18 N3 110.45(17) . . ?
N4 C18 H18B 124.8 . . ?
N3 C18 H18B 124.8 . . ?

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
C6 C1 C2 C3 0.2(3) . . . . ?
C7 C1 C2 C3 178.99(18) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C1 C2 C3 C8 -177.88(17) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C8 C3 C4 C5 177.34(18) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C3 C4 C5 N1 -178.28(17) . . . . ?
C11 N1 C5 C4 -116.1(2) . . . . ?
C9 N1 C5 C4 59.0(3) . . . . ?
C11 N1 C5 C6 64.9(3) . . . . ?
C9 N1 C5 C6 -120.1(2) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
N1 C5 C6 C1 178.78(18) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
C7 C1 C6 C5 -178.96(18) . . . . ?
Co1 O2 C7 O1 7.5(2) . . . . ?
Co1 O2 C7 C1 -172.84(14) . . . . ?
C2 C1 C7 O1 -9.8(3) . . . . ?
C6 C1 C7 O1 169.0(2) . . . . ?
C2 C1 C7 O2 170.59(17) . . . . ?
C6 C1 C7 O2 -10.7(3) . . . . ?
Co1 O4 C8 O3 6.4(3) 1_455 . . . ?
Co1 O4 C8 C3 -171.06(13) 1_455 . . . ?
C4 C3 C8 O3 177.41(19) . . . . ?
C2 C3 C8 O3 -4.5(3) . . . . ?
C4 C3 C8 O4 -5.0(3) . . . . ?
C2 C3 C8 O4 173.10(18) . . . . ?
C11 N1 C9 C10 -1.0(2) . . . . ?
C5 N1 C9 C10 -176.85(19) . . . . ?
N1 C9 C10 N2 0.6(3) . . . . ?
C11 N2 C10 C9 0.1(3) . . . . ?
Co1 N2 C10 C9 173.53(15) 2_545 . . . ?
C10 N2 C11 N1 -0.7(2) . . . . ?
Co1 N2 C11 N1 -173.89(13) 2_545 . . . ?
C10 N2 C11 C12 177.0(3) . . . . ?
Co1 N2 C11 C12 3.9(4) 2_545 . . . ?
C9 N1 C11 N2 1.1(2) . . . . ?
C5 N1 C11 N2 176.82(18) . . . . ?
C9 N1 C11 C12 -176.7(3) . . . . ?
C5 N1 C11 C12 -0.9(4) . . . . ?
C13 C14 C15 C13 1.2(6) 3_757 . . . ?
C13 C14 C15 N3 -177.8(3) 3_757 . . . ?
C14 C13 C15 C14 -1.2(6) 3_757 . . . ?
C14 C13 C15 N3 177.8(3) 3_757 . . . ?
C18 N3 C15 C14 -38.0(4) . . . . ?
C16 N3 C15 C14 136.8(3) . . . . ?
C18 N3 C15 C13 142.9(3) . . . . ?
C16 N3 C15 C13 -42.3(4) . . . . ?
C18 N3 C16 C17 0.9(3) . . . . ?
C15 N3 C16 C17 -174.6(2) . . . . ?
N3 C16 C17 N4 -0.9(3) . . . . ?
C18 N4 C17 C16 0.5(3) . . . . ?
Co1 N4 C17 C16 178.86(15) . . . . ?
C17 N4 C18 N3 0.1(2) . . . . ?
Co1 N4 C18 N3 -178.28(12) . . . . ?
C16 N3 C18 N4 -0.7(2) . . . . ?
C15 N3 C18 N4 174.92(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C12 H12A O2 0.96 2.65 3.490(3) 146.9 2_545 yes
C16 H16A O3 0.93 2.63 3.535(3) 163.5 4_666 yes
C18 H18B O2 0.93 2.41 3.331(2) 172.2 3_656 yes

_refine_diff_density_max         0.618
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.055



####################################################################### 
# 
# 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_d_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2191605'
loop_
_audit_author_name
_audit_author_address
'Mingxing Yang'
;College of Chemistry and Materials Science, Fujian Normal University
China
;
_audit_update_record             
;
2022-10-15 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H33 Co2 N8 O9.50'
_chemical_formula_sum            'C38 H33 Co2 N8 O9.50'
_chemical_formula_weight         871.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1326(2)
_cell_length_b                   12.8716(3)
_cell_length_c                   14.3190(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.030(2)
_cell_angle_gamma                90
_cell_volume                     1867.22(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5262
_cell_measurement_theta_min      4.5930
_cell_measurement_theta_max      75.1390

_exptl_crystal_description       column
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             894
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    7.552
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_T_max  0.469
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9660
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.620
_diffrn_reflns_theta_max         74.960
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3749
_reflns_number_gt                3263
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       '(CrystalClear; Rigaku, 2002)'
_computing_cell_refinement       '(CrystalClear; Rigaku, 2002)'
_computing_data_reduction        '(CrystalClear; Rigaku, 2002)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+0.5854P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3749
_refine_ls_number_parameters     269
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.41255(3) 0.54154(3) 0.15160(2) 0.01509(11) Uani 1 1 d . . . . .
O1 O 0.57321(14) 0.59991(14) 0.09413(11) 0.0221(3) Uani 1 1 d . . . . .
O2 O 0.69579(16) 0.52842(15) 0.20750(13) 0.0294(4) Uani 1 1 d . . . . .
O3 O 1.17914(15) 0.50561(14) 0.16667(12) 0.0245(4) Uani 1 1 d . . . . .
O4 O 1.27628(14) 0.61003(14) 0.06717(12) 0.0247(4) Uani 1 1 d . . . . .
N1 N 0.89945(18) 0.81645(16) -0.08441(13) 0.0210(4) Uani 1 1 d . . . . .
N2 N 0.89679(18) 0.90749(16) -0.21412(14) 0.0216(4) Uani 1 1 d . . . . .
N3 N 0.43839(17) 0.38616(15) 0.15413(13) 0.0178(4) Uani 1 1 d . . . . .
N4 N 0.53732(18) 0.23517(15) 0.14243(14) 0.0205(4) Uani 1 1 d . . . . .
C1 C 0.8045(2) 0.61653(18) 0.08637(15) 0.0179(4) Uani 1 1 d . . . . .
C2 C 0.9272(2) 0.57614(18) 0.11242(15) 0.0182(4) Uani 1 1 d . . . . .
H2A H 0.933058 0.523300 0.158634 0.022 Uiso 1 1 calc R U . . .
C3 C 1.04143(19) 0.61300(19) 0.07089(15) 0.0188(4) Uani 1 1 d . . . . .
C4 C 1.0330(2) 0.69181(19) 0.00490(16) 0.0211(5) Uani 1 1 d . . . . .
H4A H 1.110624 0.718397 -0.022586 0.025 Uiso 1 1 calc R U . . .
C5 C 0.9103(2) 0.73144(18) -0.02060(15) 0.0190(4) Uani 1 1 d . . . . .
C6 C 0.7957(2) 0.69356(18) 0.01892(15) 0.0183(4) Uani 1 1 d . . . . .
H6A H 0.712022 0.720236 -0.000135 0.022 Uiso 1 1 calc R U . . .
C7 C 0.6827(2) 0.57786(18) 0.13414(16) 0.0194(4) Uani 1 1 d . . . . .
C8 C 1.1734(2) 0.57189(19) 0.10372(16) 0.0208(4) Uani 1 1 d . . . . .
C9 C 0.8354(2) 0.9090(2) -0.06533(18) 0.0269(5) Uani 1 1 d . . . . .
H9A H 0.799302 0.929475 -0.007390 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8346(3) 0.9639(2) -0.14484(18) 0.0286(5) Uani 1 1 d . . . . .
H10A H 0.797190 1.031079 -0.152662 0.034 Uiso 1 1 calc R U . . .
C11 C 0.9346(2) 0.81859(18) -0.17536(15) 0.0190(4) Uani 1 1 d . . . . .
C12 C 1.0033(2) 0.7326(2) -0.22342(18) 0.0292(5) Uani 1 1 d . . . . .
H12A H 0.966627 0.665926 -0.203298 0.044 Uiso 1 1 calc R U . . .
H12B H 1.097748 0.734945 -0.207579 0.044 Uiso 1 1 calc R U . . .
H12C H 0.990891 0.739953 -0.291127 0.044 Uiso 1 1 calc R U . . .
C13 C 0.5401(2) 0.33603(18) 0.11915(16) 0.0198(4) Uani 1 1 d . . . . .
H13A H 0.606308 0.367317 0.082390 0.024 Uiso 1 1 calc R U . . .
C14 C 0.3667(2) 0.31236(19) 0.20169(16) 0.0222(5) Uani 1 1 d . . . . .
H14A H 0.287349 0.325318 0.234082 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4267(2) 0.21900(19) 0.19505(16) 0.0233(5) Uani 1 1 d . . . . .
H15A H 0.398429 0.155181 0.221338 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6320(2) 0.1554(2) 0.11492(19) 0.0278(5) Uani 1 1 d . . . . .
H16A H 0.670709 0.122226 0.171465 0.033 Uiso 1 1 calc R U . . .
H16B H 0.704395 0.187937 0.079851 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5651(2) 0.07385(19) 0.05480(17) 0.0225(5) Uani 1 1 d . . . . .
C18 C 0.5509(3) -0.0268(2) 0.08742(18) 0.0279(5) Uani 1 1 d . . . . .
H18A H 0.585854 -0.045491 0.147094 0.033 Uiso 1 1 calc R U . . .
C19 C 0.5144(3) 0.1004(2) -0.03288(18) 0.0289(5) Uani 1 1 d . . . . .
H19A H 0.524603 0.169247 -0.055565 0.035 Uiso 1 1 calc R U . . .
O1W O 0.6655(4) 0.3711(3) 0.3336(3) 0.0717(13) Uani 0.75 1 d D . P . .
H1A H 0.662(6) 0.423(4) 0.300(4) 0.108 Uiso 0.75 1 d D U P . .
H1B H 0.595(3) 0.340(5) 0.338(5) 0.108 Uiso 0.75 1 d D U P . .


_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 1.9849(15) . ?
Co1 N3 2.017(2) . ?
Co1 O4 2.0211(16) 1_455 ?
Co1 N2 2.041(2) 4_576 ?
O1 C7 1.271(3) . ?
O2 C7 1.233(3) . ?
O3 C8 1.242(3) . ?
O4 C8 1.273(3) . ?
N1 C11 1.357(3) . ?
N1 C9 1.386(3) . ?
N1 C5 1.428(3) . ?
N2 C11 1.325(3) . ?
N2 C10 1.389(3) . ?
N3 C13 1.322(3) . ?
N3 C14 1.383(3) . ?
N4 C13 1.341(3) . ?
N4 C15 1.377(3) . ?
N4 C16 1.464(3) . ?
C1 C6 1.386(3) . ?
C1 C2 1.393(3) . ?
C1 C7 1.506(3) . ?
C2 C3 1.394(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.388(3) . ?
C3 C8 1.506(3) . ?
C4 C5 1.386(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.390(3) . ?
C6 H6A 0.9500 . ?
C9 C10 1.340(4) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.484(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9500 . ?
C14 C15 1.351(3) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.510(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.386(3) . ?
C17 C19 1.390(4) . ?
C18 C19 1.388(4) 3_655 ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
O1W H1A 0.823(10) . ?
O1W H1B 0.823(10) . ?

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 N3 106.00(7) . . ?
O1 Co1 O4 98.25(7) . 1_455 ?
N3 Co1 O4 122.02(7) . 1_455 ?
O1 Co1 N2 110.34(7) . 4_576 ?
N3 Co1 N2 108.31(8) . 4_576 ?
O4 Co1 N2 111.05(8) 1_455 4_576 ?
C7 O1 Co1 116.37(14) . . ?
C8 O4 Co1 98.13(14) . 1_655 ?
C11 N1 C9 107.7(2) . . ?
C11 N1 C5 127.7(2) . . ?
C9 N1 C5 124.29(19) . . ?
C11 N2 C10 106.5(2) . . ?
C11 N2 Co1 130.17(16) . 4_675 ?
C10 N2 Co1 123.29(17) . 4_675 ?
C13 N3 C14 105.74(19) . . ?
C13 N3 Co1 125.37(16) . . ?
C14 N3 Co1 128.37(15) . . ?
C13 N4 C15 107.64(19) . . ?
C13 N4 C16 126.6(2) . . ?
C15 N4 C16 125.8(2) . . ?
C6 C1 C2 119.97(19) . . ?
C6 C1 C7 120.68(19) . . ?
C2 C1 C7 119.3(2) . . ?
C1 C2 C3 120.2(2) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C4 C3 C2 119.83(19) . . ?
C4 C3 C8 120.87(19) . . ?
C2 C3 C8 119.1(2) . . ?
C5 C4 C3 119.51(19) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 N1 120.60(19) . . ?
C6 C5 N1 118.27(19) . . ?
C1 C6 C5 119.42(19) . . ?
C1 C6 H6A 120.3 . . ?
C5 C6 H6A 120.3 . . ?
O2 C7 O1 125.4(2) . . ?
O2 C7 C1 118.75(19) . . ?
O1 C7 C1 115.9(2) . . ?
O3 C8 O4 122.4(2) . . ?
O3 C8 C3 119.8(2) . . ?
O4 C8 C3 117.7(2) . . ?
C10 C9 N1 106.4(2) . . ?
C10 C9 H9A 126.8 . . ?
N1 C9 H9A 126.8 . . ?
C9 C10 N2 109.6(2) . . ?
C9 C10 H10A 125.2 . . ?
N2 C10 H10A 125.2 . . ?
N2 C11 N1 109.9(2) . . ?
N2 C11 C12 125.8(2) . . ?
N1 C11 C12 124.3(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 N4 111.02(19) . . ?
N3 C13 H13A 124.5 . . ?
N4 C13 H13A 124.5 . . ?
C15 C14 N3 109.6(2) . . ?
C15 C14 H14A 125.2 . . ?
N3 C14 H14A 125.2 . . ?
C14 C15 N4 106.0(2) . . ?
C14 C15 H15A 127.0 . . ?
N4 C15 H15A 127.0 . . ?
N4 C16 C17 110.58(19) . . ?
N4 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C19 119.7(2) . . ?
C18 C17 C16 120.4(2) . . ?
C19 C17 C16 119.9(2) . . ?
C17 C18 C19 120.0(2) . 3_655 ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 3_655 . ?
C18 C19 C17 120.3(2) 3_655 . ?
C18 C19 H19A 119.8 3_655 . ?
C17 C19 H19A 119.8 . . ?
H1A O1W H1B 115(2) . . ?

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
C6 C1 C2 C3 0.0(3) . . . . ?
C7 C1 C2 C3 -178.2(2) . . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
C1 C2 C3 C8 177.0(2) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C8 C3 C4 C5 -176.9(2) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C3 C4 C5 N1 176.5(2) . . . . ?
C11 N1 C5 C4 63.9(3) . . . . ?
C9 N1 C5 C4 -124.1(3) . . . . ?
C11 N1 C5 C6 -119.6(2) . . . . ?
C9 N1 C5 C6 52.5(3) . . . . ?
C2 C1 C6 C5 -1.5(3) . . . . ?
C7 C1 C6 C5 176.8(2) . . . . ?
C4 C5 C6 C1 1.4(3) . . . . ?
N1 C5 C6 C1 -175.1(2) . . . . ?
Co1 O1 C7 O2 -4.0(3) . . . . ?
Co1 O1 C7 C1 176.06(15) . . . . ?
C6 C1 C7 O2 -163.2(2) . . . . ?
C2 C1 C7 O2 15.0(3) . . . . ?
C6 C1 C7 O1 16.7(3) . . . . ?
C2 C1 C7 O1 -165.1(2) . . . . ?
Co1 O4 C8 O3 -5.6(3) 1_655 . . . ?
Co1 O4 C8 C3 171.95(17) 1_655 . . . ?
C4 C3 C8 O3 175.9(2) . . . . ?
C2 C3 C8 O3 0.4(3) . . . . ?
C4 C3 C8 O4 -1.7(3) . . . . ?
C2 C3 C8 O4 -177.2(2) . . . . ?
C11 N1 C9 C10 -0.3(3) . . . . ?
C5 N1 C9 C10 -173.7(2) . . . . ?
N1 C9 C10 N2 0.1(3) . . . . ?
C11 N2 C10 C9 0.0(3) . . . . ?
Co1 N2 C10 C9 177.62(17) 4_675 . . . ?
C10 N2 C11 N1 -0.2(3) . . . . ?
Co1 N2 C11 N1 -177.57(15) 4_675 . . . ?
C10 N2 C11 C12 178.8(2) . . . . ?
Co1 N2 C11 C12 1.5(3) 4_675 . . . ?
C9 N1 C11 N2 0.3(3) . . . . ?
C5 N1 C11 N2 173.5(2) . . . . ?
C9 N1 C11 C12 -178.8(2) . . . . ?
C5 N1 C11 C12 -5.6(4) . . . . ?
C14 N3 C13 N4 -0.5(3) . . . . ?
Co1 N3 C13 N4 171.91(15) . . . . ?
C15 N4 C13 N3 0.4(3) . . . . ?
C16 N4 C13 N3 178.7(2) . . . . ?
C13 N3 C14 C15 0.3(3) . . . . ?
Co1 N3 C14 C15 -171.74(16) . . . . ?
N3 C14 C15 N4 -0.1(3) . . . . ?
C13 N4 C15 C14 -0.2(3) . . . . ?
C16 N4 C15 C14 -178.5(2) . . . . ?
C13 N4 C16 C17 -116.3(3) . . . . ?
C15 N4 C16 C17 61.7(3) . . . . ?
N4 C16 C17 C18 -113.0(3) . . . . ?
N4 C16 C17 C19 65.4(3) . . . . ?
C19 C17 C18 C19 -0.4(4) . . . 3_655 ?
C16 C17 C18 C19 177.9(2) . . . 3_655 ?
C18 C17 C19 C18 0.4(4) . . . 3_655 ?
C16 C17 C19 C18 -178.0(2) . . . 3_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C9 H9A O1W 0.95 2.62 3.354(5) 134.6 2_655 yes
C13 H13A O4 0.95 2.49 3.353(3) 151.8 3_765 yes
C15 H15A O3 0.95 2.63 3.563(3) 165.6 2_645 yes
C16 H16A O2 0.99 2.49 3.467(3) 168.5 2_645 yes
O1W H1A O2 0.823(10) 1.93(2) 2.734(4) 165(7) . yes

_refine_diff_density_max         0.419
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_C42H34Co2N8O10
_database_code_depnum_ccdc_archive 'CCDC 2191604'
loop_
_audit_author_name
_audit_author_address
'Mingxing Yang'
;College of Chemistry and Materials Science, Fujian Normal University
China
;
_audit_update_record             
;
2022-10-07 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H34 Co2 N8 O10'
_chemical_formula_sum            'C42 H34 Co2 N8 O10'
_chemical_formula_weight         928.63

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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.167(4)
_cell_length_b                   13.936(4)
_cell_length_c                   15.062(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.315(5)
_cell_angle_gamma                90
_cell_volume                     2014.0(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4911
_cell_measurement_theta_min      2.0470
_cell_measurement_theta_max      27.5204


_exptl_crystal_description       column
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.894
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            13927
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.218
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4542
_reflns_number_gt                3929
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       '(CrystalClear; Rigaku, 2002)'
_computing_cell_refinement       '(CrystalClear; Rigaku, 2002)'
_computing_data_reduction        '(CrystalClear; Rigaku, 2002)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+0.4227P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4542
_refine_ls_number_parameters     324
_refine_ls_number_restraints     237
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.42701(3) 0.34564(2) 0.55229(2) 0.03113(10) Uani 1 1 d . . . . .
O1 O 1.32115(15) 0.43491(11) 0.60872(11) 0.0414(4) Uani 1 1 d . . . . .
O2 O 1.17545(17) 0.33028(12) 0.51934(12) 0.0493(4) Uani 1 1 d . . . . .
O3 O 0.69467(18) 0.30241(14) 0.52206(14) 0.0632(5) Uani 1 1 d . . . . .
O4 O 0.61403(15) 0.40606(12) 0.60172(11) 0.0440(4) Uani 1 1 d . . . . .
N1 N 1.0391(2) 0.58113(13) 0.80638(13) 0.0418(4) Uani 1 1 d . . . . .
N2 N 1.0593(2) 0.70992(13) 0.89366(13) 0.0415(4) Uani 1 1 d . . . . .
N3 N 0.3875(2) 0.36184(13) 0.26990(12) 0.0394(4) Uani 1 1 d . . . . .
N4 N 0.38176(18) 0.33659(12) 0.41201(12) 0.0355(4) Uani 1 1 d . . . . .
C1 C 1.0883(2) 0.43280(14) 0.61335(14) 0.0327(4) Uani 1 1 d . . . . .
C2 C 0.9553(2) 0.39526(15) 0.57526(14) 0.0331(4) Uani 1 1 d . . . . .
H2A H 0.935945 0.352819 0.524914 0.040 Uiso 1 1 calc R U . . .
C3 C 0.8505(2) 0.42000(14) 0.61104(15) 0.0336(4) Uani 1 1 d . . . . .
C4 C 0.8803(2) 0.48387(15) 0.68537(15) 0.0370(5) Uani 1 1 d . . . . .
H4A H 0.810547 0.502196 0.709150 0.044 Uiso 1 1 calc R U . . .
C5 C 1.0129(2) 0.52049(15) 0.72435(15) 0.0373(5) Uani 1 1 d . . . . .
C6 C 1.1187(2) 0.49580(15) 0.68874(15) 0.0371(5) Uani 1 1 d . . . . .
H6A H 1.207796 0.521076 0.715022 0.045 Uiso 1 1 calc R U . . .
C7 C 1.2008(2) 0.39745(15) 0.57647(15) 0.0366(5) Uani 1 1 d . . . . .
C8 C 0.7092(2) 0.37277(16) 0.57373(16) 0.0391(5) Uani 1 1 d . . . . .
C9 C 1.0065(3) 0.55517(19) 0.88513(18) 0.0620(7) Uani 1 1 d . . . . .
H9A H 0.979912 0.494551 0.898692 0.074 Uiso 1 1 calc R U . . .
C10 C 1.0204(3) 0.63385(18) 0.93805(18) 0.0591(7) Uani 1 1 d . . . . .
H10A H 1.006164 0.636876 0.995877 0.071 Uiso 1 1 calc R U . . .
C11 C 1.0677(2) 0.67592(15) 0.81405(15) 0.0380(5) Uani 1 1 d . . . . .
C12 C 1.1046(3) 0.7320(2) 0.74084(19) 0.0625(7) Uani 1 1 d . . . . .
H12D H 1.202397 0.725387 0.750807 0.094 Uiso 1 1 calc R U . . .
H12E H 1.082769 0.798516 0.745240 0.094 Uiso 1 1 calc R U . . .
H12F H 1.052205 0.708186 0.679519 0.094 Uiso 1 1 calc R U . . .
C13 C 0.4241(2) 0.40272(15) 0.19353(15) 0.0426(5) Uani 1 1 d D . . . .
C16 C 0.4854(3) 0.47935(16) 0.04132(16) 0.0498(6) Uani 1 1 d D . . . .
C14 C 0.4991(10) 0.3498(6) 0.1502(6) 0.062(2) Uani 0.601(17) 1 d D U P A 1
H14A H 0.529934 0.288647 0.172001 0.074 Uiso 0.601(17) 1 calc R U P A 1
C15 C 0.5290(10) 0.3873(4) 0.0741(5) 0.059(2) Uani 0.601(17) 1 d D U P A 1
H15A H 0.578790 0.350747 0.044469 0.071 Uiso 0.601(17) 1 calc R U P A 1
C17 C 0.4216(14) 0.5338(6) 0.0905(8) 0.080(3) Uani 0.601(17) 1 d D U P A 1
H17A H 0.398803 0.597314 0.073382 0.097 Uiso 0.601(17) 1 calc R U P A 1
C18 C 0.3907(15) 0.4949(5) 0.1653(8) 0.084(3) Uani 0.601(17) 1 d D U P A 1
H18A H 0.345879 0.532686 0.197440 0.101 Uiso 0.601(17) 1 calc R U P A 1
C14A C 0.435(2) 0.3450(8) 0.1237(9) 0.080(4) Uani 0.399(17) 1 d D U P A 2
H14B H 0.429258 0.278815 0.128898 0.096 Uiso 0.399(17) 1 calc R U P A 2
C15A C 0.456(2) 0.3837(6) 0.0455(10) 0.090(4) Uani 0.399(17) 1 d D U P A 2
H15B H 0.449605 0.344386 -0.005573 0.108 Uiso 0.399(17) 1 calc R U P A 2
C17A C 0.4699(16) 0.5353(8) 0.1123(7) 0.056(3) Uani 0.399(17) 1 d D U P A 2
H17B H 0.482344 0.601154 0.109335 0.068 Uiso 0.399(17) 1 calc R U P A 2
C18A C 0.4371(15) 0.4997(5) 0.1877(7) 0.050(3) Uani 0.399(17) 1 d D U P A 2
H18B H 0.424288 0.540357 0.233088 0.060 Uiso 0.399(17) 1 calc R U P A 2
C19 C 0.2851(3) 0.29454(19) 0.26196(17) 0.0492(6) Uani 1 1 d . . . . .
H19A H 0.229068 0.264930 0.207171 0.059 Uiso 1 1 calc R U . . .
C20 C 0.2828(2) 0.28045(17) 0.34989(16) 0.0452(5) Uani 1 1 d . . . . .
H20A H 0.222961 0.238779 0.366049 0.054 Uiso 1 1 calc R U . . .
C21 C 0.4434(2) 0.38450(16) 0.36096(14) 0.0359(5) Uani 1 1 d . . . . .
H21A H 0.515777 0.428040 0.385110 0.043 Uiso 1 1 calc R U . . .
O1W O 0.6439(7) 0.1715(3) 0.3740(4) 0.195(2) Uani 1 1 d D . . . .
H1A H 0.672(9) 0.210(5) 0.418(4) 0.292 Uiso 1 1 d D U . . .
H1B H 0.664(10) 0.185(6) 0.327(4) 0.292 Uiso 1 1 d D 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
Co1 O4 1.9856(16) . ?
Co1 O1 2.0085(15) 1_455 ?
Co1 N4 2.0121(19) . ?
Co1 N2 2.0456(19) 2_646 ?
O1 C7 1.270(3) . ?
O2 C7 1.240(3) . ?
O3 C8 1.230(3) . ?
O4 C8 1.265(2) . ?
N1 C11 1.349(3) . ?
N1 C9 1.381(3) . ?
N1 C5 1.447(3) . ?
N2 C11 1.318(3) . ?
N2 C10 1.379(3) . ?
N3 C21 1.337(3) . ?
N3 C19 1.377(3) . ?
N3 C13 1.438(3) . ?
N4 C21 1.322(3) . ?
N4 C20 1.370(3) . ?
C1 C2 1.385(3) . ?
C1 C6 1.387(3) . ?
C1 C7 1.510(3) . ?
C2 C3 1.387(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.383(3) . ?
C3 C8 1.510(3) . ?
C4 C5 1.378(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.394(3) . ?
C6 H6A 0.9300 . ?
C9 C10 1.335(4) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.497(3) . ?
C12 H12D 0.9600 . ?
C12 H12E 0.9600 . ?
C12 H12F 0.9600 . ?
C13 C14A 1.359(6) . ?
C13 C18 1.360(5) . ?
C13 C18A 1.363(6) . ?
C13 C14 1.372(5) . ?
C16 C17 1.365(5) . ?
C16 C15A 1.372(6) . ?
C16 C17A 1.374(6) . ?
C16 C15 1.393(5) . ?
C16 C16 1.488(4) 3_665 ?
C14 C15 1.381(5) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C17 C18 1.377(5) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C14A C15A 1.371(7) . ?
C14A H14B 0.9300 . ?
C15A H15B 0.9300 . ?
C17A C18A 1.377(6) . ?
C17A H17B 0.9300 . ?
C18A H18B 0.9300 . ?
C19 C20 1.347(3) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
O1W H1A 0.826(10) . ?
O1W H1B 0.823(10) . ?

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
O4 Co1 O1 99.17(7) . 1_455 ?
O4 Co1 N4 106.16(7) . . ?
O1 Co1 N4 120.98(7) 1_455 . ?
O4 Co1 N2 108.19(7) . 2_646 ?
O1 Co1 N2 112.32(7) 1_455 2_646 ?
N4 Co1 N2 108.77(7) . 2_646 ?
C7 O1 Co1 99.62(13) . 1_655 ?
C8 O4 Co1 117.58(15) . . ?
C11 N1 C9 106.80(18) . . ?
C11 N1 C5 128.20(18) . . ?
C9 N1 C5 123.48(19) . . ?
C11 N2 C10 106.25(19) . . ?
C11 N2 Co1 132.69(16) . 2_656 ?
C10 N2 Co1 120.70(15) . 2_656 ?
C21 N3 C19 107.60(18) . . ?
C21 N3 C13 126.33(19) . . ?
C19 N3 C13 126.04(19) . . ?
C21 N4 C20 105.87(18) . . ?
C21 N4 Co1 126.24(15) . . ?
C20 N4 Co1 127.89(14) . . ?
C2 C1 C6 120.04(18) . . ?
C2 C1 C7 118.61(18) . . ?
C6 C1 C7 121.16(19) . . ?
C1 C2 C3 121.02(19) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 H2A 119.5 . . ?
C4 C3 C2 118.91(19) . . ?
C4 C3 C8 120.58(18) . . ?
C2 C3 C8 120.38(19) . . ?
C5 C4 C3 120.33(18) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 120.99(19) . . ?
C4 C5 N1 117.25(18) . . ?
C6 C5 N1 121.7(2) . . ?
C1 C6 C5 118.7(2) . . ?
C1 C6 H6A 120.7 . . ?
C5 C6 H6A 120.7 . . ?
O2 C7 O1 121.91(18) . . ?
O2 C7 C1 119.55(19) . . ?
O1 C7 C1 118.46(19) . . ?
O3 C8 O4 123.9(2) . . ?
O3 C8 C3 118.92(19) . . ?
O4 C8 C3 117.06(19) . . ?
C10 C9 N1 106.8(2) . . ?
C10 C9 H9A 126.6 . . ?
N1 C9 H9A 126.6 . . ?
C9 C10 N2 109.4(2) . . ?
C9 C10 H10A 125.3 . . ?
N2 C10 H10A 125.3 . . ?
N2 C11 N1 110.65(19) . . ?
N2 C11 C12 126.1(2) . . ?
N1 C11 C12 123.2(2) . . ?
C11 C12 H12D 109.5 . . ?
C11 C12 H12E 109.5 . . ?
H12D C12 H12E 109.5 . . ?
C11 C12 H12F 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C14A C13 C18A 120.1(6) . . ?
C18 C13 C14 118.6(5) . . ?
C14A C13 N3 119.7(5) . . ?
C18 C13 N3 121.4(4) . . ?
C18A C13 N3 120.0(5) . . ?
C14 C13 N3 120.0(3) . . ?
C15A C16 C17A 115.6(7) . . ?
C17 C16 C15 118.2(5) . . ?
C17 C16 C16 120.1(5) . 3_665 ?
C15A C16 C16 121.4(5) . 3_665 ?
C17A C16 C16 122.5(6) . 3_665 ?
C15 C16 C16 121.6(3) . 3_665 ?
C13 C14 C15 120.1(6) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C14 C15 C16 120.7(5) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C16 C17 C18 120.2(8) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C13 C18 C17 121.8(8) . . ?
C13 C18 H18A 119.1 . . ?
C17 C18 H18A 119.1 . . ?
C13 C14A C15A 120.5(9) . . ?
C13 C14A H14B 119.8 . . ?
C15A C14A H14B 119.8 . . ?
C14A C15A C16 121.3(9) . . ?
C14A C15A H15B 119.4 . . ?
C16 C15A H15B 119.4 . . ?
C16 C17A C18A 124.0(10) . . ?
C16 C17A H17B 118.0 . . ?
C18A C17A H17B 118.0 . . ?
C13 C18A C17A 117.7(9) . . ?
C13 C18A H18B 121.1 . . ?
C17A C18A H18B 121.1 . . ?
C20 C19 N3 105.8(2) . . ?
C20 C19 H19A 127.1 . . ?
N3 C19 H19A 127.1 . . ?
C19 C20 N4 109.92(19) . . ?
C19 C20 H20A 125.0 . . ?
N4 C20 H20A 125.0 . . ?
N4 C21 N3 110.79(19) . . ?
N4 C21 H21A 124.6 . . ?
N3 C21 H21A 124.6 . . ?
H1A O1W H1B 115(2) . . ?

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
C6 C1 C2 C3 0.3(3) . . . . ?
C7 C1 C2 C3 175.34(19) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C1 C2 C3 C8 -175.30(19) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C8 C3 C4 C5 174.4(2) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C3 C4 C5 N1 -175.42(19) . . . . ?
C11 N1 C5 C4 -112.6(3) . . . . ?
C9 N1 C5 C4 51.4(3) . . . . ?
C11 N1 C5 C6 70.6(3) . . . . ?
C9 N1 C5 C6 -125.4(3) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
C7 C1 C6 C5 -175.27(19) . . . . ?
C4 C5 C6 C1 -0.5(3) . . . . ?
N1 C5 C6 C1 176.19(19) . . . . ?
Co1 O1 C7 O2 -5.9(2) 1_655 . . . ?
Co1 O1 C7 C1 170.70(15) 1_655 . . . ?
C2 C1 C7 O2 -6.2(3) . . . . ?
C6 C1 C7 O2 168.7(2) . . . . ?
C2 C1 C7 O1 177.08(19) . . . . ?
C6 C1 C7 O1 -8.0(3) . . . . ?
Co1 O4 C8 O3 -4.0(3) . . . . ?
Co1 O4 C8 C3 179.37(14) . . . . ?
C4 C3 C8 O3 -164.9(2) . . . . ?
C2 C3 C8 O3 10.9(3) . . . . ?
C4 C3 C8 O4 11.9(3) . . . . ?
C2 C3 C8 O4 -172.3(2) . . . . ?
C11 N1 C9 C10 -1.7(3) . . . . ?
C5 N1 C9 C10 -168.7(2) . . . . ?
N1 C9 C10 N2 0.9(4) . . . . ?
C11 N2 C10 C9 0.2(3) . . . . ?
Co1 N2 C10 C9 174.2(2) 2_656 . . . ?
C10 N2 C11 N1 -1.4(3) . . . . ?
Co1 N2 C11 N1 -174.34(16) 2_656 . . . ?
C10 N2 C11 C12 179.1(3) . . . . ?
Co1 N2 C11 C12 6.1(4) 2_656 . . . ?
C9 N1 C11 N2 2.0(3) . . . . ?
C5 N1 C11 N2 168.1(2) . . . . ?
C9 N1 C11 C12 -178.5(2) . . . . ?
C5 N1 C11 C12 -12.3(4) . . . . ?
C21 N3 C13 C14A 138.5(11) . . . . ?
C19 N3 C13 C14A -43.9(11) . . . . ?
C21 N3 C13 C18 -70.2(8) . . . . ?
C19 N3 C13 C18 107.4(8) . . . . ?
C21 N3 C13 C18A -46.3(7) . . . . ?
C19 N3 C13 C18A 131.3(7) . . . . ?
C21 N3 C13 C14 107.1(6) . . . . ?
C19 N3 C13 C14 -75.4(6) . . . . ?
C18 C13 C14 C15 -5.6(10) . . . . ?
N3 C13 C14 C15 177.1(5) . . . . ?
C13 C14 C15 C16 0.9(10) . . . . ?
C17 C16 C15 C14 4.7(9) . . . . ?
C16 C16 C15 C14 -179.1(5) 3_665 . . . ?
C15 C16 C17 C18 -5.6(12) . . . . ?
C16 C16 C17 C18 178.1(7) 3_665 . . . ?
C14 C13 C18 C17 4.7(12) . . . . ?
N3 C13 C18 C17 -178.0(7) . . . . ?
C16 C17 C18 C13 1.0(15) . . . . ?
C18A C13 C14A C15A -2.0(18) . . . . ?
N3 C13 C14A C15A 173.2(10) . . . . ?
C13 C14A C15A C16 9(2) . . . . ?
C17A C16 C15A C14A -10.4(18) . . . . ?
C16 C16 C15A C14A 176.9(10) 3_665 . . . ?
C15A C16 C17A C18A 4.6(16) . . . . ?
C16 C16 C17A C18A 177.2(9) 3_665 . . . ?
C14A C13 C18A C17A -3.7(16) . . . . ?
N3 C13 C18A C17A -178.9(8) . . . . ?
C16 C17A C18A C13 2.4(18) . . . . ?
C21 N3 C19 C20 0.8(3) . . . . ?
C13 N3 C19 C20 -177.2(2) . . . . ?
N3 C19 C20 N4 -0.5(3) . . . . ?
C21 N4 C20 C19 0.0(3) . . . . ?
Co1 N4 C20 C19 -179.77(17) . . . . ?
C20 N4 C21 N3 0.5(2) . . . . ?
Co1 N4 C21 N3 -179.73(14) . . . . ?
C19 N3 C21 N4 -0.8(3) . . . . ?
C13 N3 C21 N4 177.18(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C14A^b H14B^b O3 0.93 2.65 3.175(16) 116.4 4_565 yes
C21 H21A O1 0.93 2.51 3.398(3) 159.8 3_766 yes
O1W H1A O3 0.826(10) 1.98(2) 2.794(4) 167(9) . yes

_refine_diff_density_max         0.248
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.050



