# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 1990677'
loop_
_audit_author_name
_audit_author_address
'Mingxing Yang'
;College of Chemistry and Materials Science, Fujian Normal University
China
;
_audit_update_record             
;
2020-12-31 deposited with the CCDC.	2021-03-04 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         'C30 H22 Co N5 O6.50'
_chemical_formula_sum            'C30 H22 Co N5 O6.50'
_chemical_formula_weight         615.46

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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3:H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   26.658(8)
_cell_length_b                   26.658(8)
_cell_length_c                   20.810(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12807(9)
_cell_formula_units_Z            18
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12995
_cell_measurement_theta_min      2.5311
_cell_measurement_theta_max      27.502

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             5687
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.657
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_T_max  0.924
_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            41014
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.531
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6467
_reflns_number_gt                6234
_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)+(0.0656P)²+15.3805P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6467
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1155
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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 -0.33279(2) -0.15531(2) 0.23649(2) 0.02293(9) Uani 1 1 d . . . . .
O1 O -0.33561(7) -0.16399(7) 0.11944(7) 0.0419(4) Uani 1 1 d . . . . .
O2 O -0.33156(7) -0.09362(6) 0.17651(6) 0.0365(3) Uani 1 1 d . . . . .
O3 O -0.43797(6) -0.00452(5) 0.08569(6) 0.0276(3) Uani 1 1 d . . . . .
O4 O -0.44104(6) 0.00483(6) -0.01952(6) 0.0360(3) Uani 1 1 d . . . . .
O5 O -0.22793(10) -0.10501(11) -0.31664(10) 0.0794(7) Uani 1 1 d . . . . .
O6 O -0.30603(11) -0.10198(10) -0.34915(8) 0.0719(6) Uani 1 1 d . . . . .
H1 H -0.320072 -0.128147 -0.389327 0.086 Uiso 1 1 d R U . . .
N1 N -0.42673(7) -0.20218(7) 0.23566(8) 0.0326(4) Uani 1 1 d . . . . .
N2 N -0.64032(7) -0.27430(7) 0.24911(9) 0.0361(4) Uani 1 1 d . . . . .
N3 N -0.24063(6) -0.11274(7) 0.23925(8) 0.0306(3) Uani 1 1 d . . . . .
N4 N -0.02759(7) 0.03163(7) 0.24477(10) 0.0367(4) Uani 1 1 d . . . . .
C1 C -0.34320(8) -0.08822(8) 0.06503(8) 0.0267(4) Uani 1 1 d . . . . .
C2 C -0.37261(8) -0.05810(8) 0.07342(8) 0.0254(3) Uani 1 1 d . . . . .
H2C H -0.384788 -0.054622 0.114214 0.031 Uiso 1 1 calc R U . . .
C3 C -0.38390(7) -0.03313(7) 0.02104(8) 0.0232(3) Uani 1 1 d . . . . .
C4 C -0.36276(8) -0.03563(8) -0.03948(8) 0.0259(4) Uani 1 1 d . . . . .
H4C H -0.368837 -0.017208 -0.074067 0.031 Uiso 1 1 calc R U . . .
C5 C -0.33258(8) -0.06540(8) -0.04892(9) 0.0279(4) Uani 1 1 d . . . . .
C6 C -0.32374(8) -0.09216(9) 0.00401(9) 0.0302(4) Uani 1 1 d . . . . .
H6A H -0.304564 -0.112954 -0.001449 0.036 Uiso 1 1 calc R U . . .
C7 C -0.31422(9) -0.07155(9) -0.11485(9) 0.0324(4) Uani 1 1 d . . . . .
C8 C -0.34375(12) -0.06855(12) -0.16849(10) 0.0488(6) Uani 1 1 d . . . . .
H8A H -0.374172 -0.061296 -0.163014 0.059 Uiso 1 1 calc R U . . .
C9 C -0.32861(13) -0.07620(12) -0.23011(11) 0.0520(6) Uani 1 1 d . . . . .
H9A H -0.348790 -0.073782 -0.265316 0.062 Uiso 1 1 calc R U . . .
C10 C -0.28359(11) -0.08742(9) -0.23949(10) 0.0427(5) Uani 1 1 d . . . . .
C11 C -0.25394(10) -0.09055(11) -0.18646(11) 0.0471(6) Uani 1 1 d . . . . .
H11A H -0.223736 -0.098119 -0.192072 0.057 Uiso 1 1 calc R U . . .
C12 C -0.26889(10) -0.08249(11) -0.12493(11) 0.0451(5) Uani 1 1 d . . . . .
H12A H -0.248289 -0.084430 -0.089873 0.054 Uiso 1 1 calc R U . . .
C13 C -0.33573(8) -0.11726(8) 0.12298(9) 0.0287(4) Uani 1 1 d . . . . .
C14 C -0.42318(7) -0.00858(7) 0.02930(8) 0.0226(3) Uani 1 1 d . . . . .
C15 C -0.26806(13) -0.09849(11) -0.30506(12) 0.0535(7) Uani 1 1 d . . . . .
C16 C -0.45773(9) -0.17844(9) 0.25611(11) 0.0382(5) Uani 1 1 d . . . . .
H16A H -0.438101 -0.139453 0.267330 0.046 Uiso 1 1 calc R U . . .
C17 C -0.51720(9) -0.20868(9) 0.26143(11) 0.0383(5) Uani 1 1 d . . . . .
H17A H -0.537203 -0.190361 0.275156 0.046 Uiso 1 1 calc R U . . .
C18 C -0.54654(8) -0.26711(8) 0.24582(10) 0.0324(4) Uani 1 1 d . . . . .
C19 C -0.51487(9) -0.29213(9) 0.22523(12) 0.0407(5) Uani 1 1 d . . . . .
H19A H -0.533249 -0.331377 0.215308 0.049 Uiso 1 1 calc R U . . .
C20 C -0.45586(8) -0.25826(9) 0.21961(11) 0.0394(5) Uani 1 1 d . . . . .
H20A H -0.435100 -0.275132 0.203859 0.047 Uiso 1 1 calc R U . . .
C21 C -0.61050(8) -0.30233(8) 0.24921(10) 0.0329(4) Uani 1 1 d . . . . .
C22 C -0.21202(9) -0.14107(9) 0.22834(13) 0.0461(6) Uani 1 1 d . . . . .
H22A H -0.233183 -0.180442 0.219080 0.055 Uiso 1 1 calc R U . . .
C23 C -0.15234(9) -0.11448(9) 0.23019(15) 0.0520(7) Uani 1 1 d . . . . .
H23A H -0.133998 -0.135790 0.222531 0.062 Uiso 1 1 calc R U . . .
C24 C -0.12015(8) -0.05602(8) 0.24350(11) 0.0333(4) Uani 1 1 d . . . . .
C25 C -0.14925(9) -0.02614(8) 0.25525(12) 0.0397(5) Uani 1 1 d . . . . .
H25A H -0.129070 0.013251 0.264566 0.048 Uiso 1 1 calc R U . . .
C26 C -0.20913(9) -0.05636(9) 0.25280(12) 0.0403(5) Uani 1 1 d . . . . .
H26A H -0.228564 -0.036215 0.261066 0.048 Uiso 1 1 calc R U . . .
C27 C -0.05616(8) -0.02609(8) 0.24450(11) 0.0333(4) Uani 1 1 d . . . . .


_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 2.0181(15) 5_455 ?
Co1 O3 2.0262(14) 14_445 ?
Co1 O2 2.0515(14) . ?
Co1 N3 2.1306(16) . ?
Co1 N1 2.1688(17) . ?
O1 C13 1.249(2) . ?
O2 C13 1.257(2) . ?
O3 C14 1.260(2) . ?
O4 C14 1.248(2) . ?
O5 C15 1.191(4) . ?
O6 C15 1.335(4) . ?
O6 H1 1.0319 . ?
N1 C16 1.337(3) . ?
N1 C20 1.337(3) . ?
N2 C21 1.331(2) 2_455 ?
N2 C21 1.336(2) . ?
N3 C22 1.334(3) . ?
N3 C26 1.335(3) . ?
N4 C27 1.333(2) . ?
N4 C27 1.336(2) 3 ?
C1 C2 1.385(2) . ?
C1 C6 1.395(3) . ?
C1 C13 1.499(2) . ?
C2 C3 1.386(2) . ?
C2 H2C 0.9300 . ?
C3 C4 1.395(2) . ?
C3 C14 1.497(2) . ?
C4 C5 1.398(2) . ?
C4 H4C 0.9300 . ?
C5 C6 1.395(3) . ?
C5 C7 1.493(3) . ?
C6 H6A 0.9300 . ?
C7 C12 1.394(3) . ?
C7 C8 1.391(3) . ?
C8 C9 1.390(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.388(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.384(4) . ?
C10 C15 1.498(3) . ?
C11 C12 1.389(3) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C16 C17 1.377(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.388(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.380(3) . ?
C18 C21 1.481(3) . ?
C19 C20 1.372(3) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C22 C23 1.381(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.380(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.383(3) . ?
C24 C27 1.478(3) . ?
C25 C26 1.383(3) . ?
C25 H25A 0.9300 . ?
C26 H26A 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 O3 120.04(6) 5_455 14_445 ?
O4 Co1 O2 90.55(6) 5_455 . ?
O3 Co1 O2 149.03(5) 14_445 . ?
O4 Co1 N3 93.80(6) 5_455 . ?
O3 Co1 N3 90.62(6) 14_445 . ?
O2 Co1 N3 92.14(6) . . ?
O4 Co1 N1 86.80(6) 5_455 . ?
O3 Co1 N1 86.81(6) 14_445 . ?
O2 Co1 N1 90.47(6) . . ?
N3 Co1 N1 177.31(6) . . ?
C13 O2 Co1 100.11(12) . . ?
C14 O3 Co1 117.64(11) . 15_455 ?
C14 O4 Co1 161.63(14) . 9_444 ?
C15 O6 H1 127.6 . . ?
C16 N1 C20 117.25(16) . . ?
C16 N1 Co1 122.25(13) . . ?
C20 N1 Co1 120.25(13) . . ?
C21 N2 C21 115.04(18) 2_455 . ?
C22 N3 C26 117.22(16) . . ?
C22 N3 Co1 121.83(13) . . ?
C26 N3 Co1 120.95(13) . . ?
C27 N4 C27 114.75(18) . 3 ?
C2 C1 C6 119.85(16) . . ?
C2 C1 C13 117.25(16) . . ?
C6 C1 C13 122.86(16) . . ?
C3 C2 C1 120.06(16) . . ?
C3 C2 H2C 120.0 . . ?
C1 C2 H2C 120.0 . . ?
C2 C3 C4 119.82(16) . . ?
C2 C3 C14 119.14(15) . . ?
C4 C3 C14 120.81(15) . . ?
C3 C4 C5 120.99(16) . . ?
C3 C4 H4C 119.5 . . ?
C5 C4 H4C 119.5 . . ?
C6 C5 C4 118.14(16) . . ?
C6 C5 C7 121.41(17) . . ?
C4 C5 C7 120.32(16) . . ?
C1 C6 C5 121.05(17) . . ?
C1 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C12 C7 C8 117.78(19) . . ?
C12 C7 C5 121.84(18) . . ?
C8 C7 C5 120.34(18) . . ?
C9 C8 C7 121.2(2) . . ?
C9 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C9 C10 C11 118.8(2) . . ?
C9 C10 C15 121.6(2) . . ?
C11 C10 C15 119.5(2) . . ?
C10 C11 C12 120.6(2) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C11 C12 C7 121.1(2) . . ?
C11 C12 H12A 119.4 . . ?
C7 C12 H12A 119.4 . . ?
O1 C13 O2 120.54(17) . . ?
O1 C13 C1 122.33(17) . . ?
O2 C13 C1 117.08(16) . . ?
O4 C14 O3 123.59(16) . . ?
O4 C14 C3 118.85(15) . . ?
O3 C14 C3 117.52(14) . . ?
O5 C15 O6 123.8(2) . . ?
O5 C15 C10 124.8(3) . . ?
O6 C15 C10 111.4(2) . . ?
N1 C16 C17 123.47(18) . . ?
N1 C16 H16A 118.3 . . ?
C17 C16 H16A 118.3 . . ?
C16 C17 C18 118.42(18) . . ?
C16 C17 H17A 120.8 . . ?
C18 C17 H17A 120.8 . . ?
C19 C18 C17 118.52(17) . . ?
C19 C18 C21 119.81(17) . . ?
C17 C18 C21 121.65(18) . . ?
C20 C19 C18 119.05(18) . . ?
C20 C19 H19A 120.5 . . ?
C18 C19 H19A 120.5 . . ?
N1 C20 C19 123.23(19) . . ?
N1 C20 H20A 118.4 . . ?
C19 C20 H20A 118.4 . . ?
N2 C21 N2 124.95(18) 3_445 . ?
N2 C21 C18 117.33(17) 3_445 . ?
N2 C21 C18 117.64(17) . . ?
N3 C22 C23 122.86(19) . . ?
N3 C22 H22A 118.6 . . ?
C23 C22 H22A 118.6 . . ?
C24 C23 C22 119.44(19) . . ?
C24 C23 H23A 120.3 . . ?
C22 C23 H23A 120.3 . . ?
C23 C24 C25 118.33(18) . . ?
C23 C24 C27 120.70(17) . . ?
C25 C24 C27 120.97(17) . . ?
C26 C25 C24 118.30(18) . . ?
C26 C25 H25A 120.8 . . ?
C24 C25 H25A 120.8 . . ?
N3 C26 C25 123.83(18) . . ?
N3 C26 H26A 118.1 . . ?
C25 C26 H26A 118.1 . . ?
N4 C27 N4 125.25(18) . 2 ?
N4 C27 C24 117.55(16) . . ?
N4 C27 C24 117.21(16) 2 . ?

_refine_diff_density_max         0.272
_refine_diff_density_min         -0.483
_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_C27H21CoN7O5
_database_code_depnum_ccdc_archive 'CCDC 2003943'
loop_
_audit_author_name
_audit_author_address
'Mingxing Yang'
;College of Chemistry and Materials Science, Fujian Normal University
China
;
_audit_update_record             
;
2020-12-31 deposited with the CCDC.	2021-03-04 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         'C27 H21 Co N7 O5'
_chemical_formula_sum            'C27 H21 Co N7 O5'
_chemical_formula_weight         582.44

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   29.174(10)
_cell_length_b                   13.803(4)
_cell_length_c                   13.380(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.762(5)
_cell_angle_gamma                90
_cell_volume                     4969(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6749
_cell_measurement_theta_min      2.1229
_cell_measurement_theta_max      25.995

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_F_000             2392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.746
_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  0.935
_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                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            16813
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.709
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             4738
_reflns_number_gt                4381
_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)+(0.0958P)²+9.9554P] 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         4738
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1376
_refine_ls_wR_factor_gt          0.1327
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_restrained_S_all      0.913
_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 0.26415(2) -0.26126(2) 0.65312(3) 0.02639(14) Uani 1 1 d . . . . .
O1 O 0.20171(14) -0.82790(17) 0.6007(2) 0.0799(10) Uani 1 1 d . . . . .
O2 O 0.22516(9) -0.70012(15) 0.70514(17) 0.0481(5) Uani 1 1 d . . . . .
O3 O 0.23277(7) -0.38482(13) 0.57935(17) 0.0434(5) Uani 1 1 d . . . . .
O4 O 0.20542(7) -0.34593(14) 0.40470(18) 0.0420(5) Uani 1 1 d . . . . .
N1 N 0.01622(7) -0.07685(16) 0.39410(18) 0.0305(5) Uani 1 1 d . . . . .
N2 N 0.06156(8) 0.07009(16) 0.44699(18) 0.0310(5) Uani 1 1 d . . . . .
N3 N -0.02548(8) 0.07433(16) 0.34726(18) 0.0310(5) Uani 1 1 d . . . . .
N4 N -0.16467(8) -0.16653(15) 0.20603(18) 0.0305(5) Uani 1 1 d . . . . .
N5 N 0.19299(8) -0.18683(16) 0.59154(18) 0.0319(5) Uani 1 1 d . . . . .
N6 N 0.02245(12) 0.4266(2) 0.4068(3) 0.0642(9) Uani 1 1 d . . . . .
N7 N 0.16233(9) -0.64050(17) 0.3283(2) 0.0397(6) Uani 1 1 d . . . . .
C1 C -0.02463(9) -0.02234(18) 0.3478(2) 0.0270(5) Uani 1 1 d . . . . .
C2 C 0.05841(9) -0.02614(19) 0.4422(2) 0.0281(5) Uani 1 1 d . . . . .
C3 C 0.01844(9) 0.11686(19) 0.3985(2) 0.0286(5) Uani 1 1 d . . . . .
C4 C -0.07274(9) -0.07361(18) 0.2957(2) 0.0271(5) Uani 1 1 d . . . . .
C5 C -0.11659(9) -0.02165(19) 0.2549(2) 0.0327(6) Uani 1 1 d . . . . .
H5A H -0.116029 0.045699 0.256813 0.039 Uiso 1 1 calc R U . . .
C6 C -0.16114(9) -0.07042(19) 0.2115(2) 0.0348(6) Uani 1 1 d . . . . .
H6B H -0.190287 -0.034278 0.184490 0.042 Uiso 1 1 calc R U . . .
C7 C -0.12183(10) -0.2161(2) 0.2433(3) 0.0426(7) Uani 1 1 d . . . . .
H7B H -0.123397 -0.283301 0.237826 0.051 Uiso 1 1 calc R U . . .
C8 C -0.07554(10) -0.1736(2) 0.2892(3) 0.0403(7) Uani 1 1 d . . . . .
H8A H -0.046889 -0.211222 0.315242 0.048 Uiso 1 1 calc R U . . .
C9 C 0.10502(9) -0.08263(19) 0.4958(2) 0.0287(5) Uani 1 1 d . . . . .
C10 C 0.10441(9) -0.1827(2) 0.4984(2) 0.0355(6) Uani 1 1 d . . . . .
H10A H 0.074566 -0.216447 0.468548 0.043 Uiso 1 1 calc R U . . .
C11 C 0.14895(10) -0.2320(2) 0.5462(3) 0.0366(7) Uani 1 1 d . . . . .
H11A H 0.148351 -0.299377 0.546973 0.044 Uiso 1 1 calc R U . . .
C12 C 0.19268(9) -0.0899(2) 0.5924(2) 0.0345(6) Uani 1 1 d . . . . .
H12A H 0.222727 -0.057751 0.626838 0.041 Uiso 1 1 calc R U . . .
C13 C 0.15014(9) -0.03506(19) 0.5450(2) 0.0327(6) Uani 1 1 d . . . . .
H13A H 0.151684 0.032246 0.546036 0.039 Uiso 1 1 calc R U . . .
C14 C 0.01955(10) 0.2242(2) 0.4028(2) 0.0343(6) Uani 1 1 d . . . . .
C15 C 0.06412(11) 0.2738(2) 0.4554(3) 0.0438(7) Uani 1 1 d . . . . .
H15A H 0.093665 0.240279 0.490720 0.053 Uiso 1 1 calc R U . . .
C16 C 0.06332(13) 0.3739(2) 0.4539(3) 0.0577(10) Uani 1 1 d . . . . .
H16A H 0.093267 0.406397 0.488039 0.069 Uiso 1 1 calc R U . . .
C17 C -0.01994(14) 0.3780(2) 0.3591(4) 0.0619(10) Uani 1 1 d . . . . .
H17A H -0.049044 0.413632 0.327063 0.074 Uiso 1 1 calc R U . . .
C18 C -0.02351(12) 0.2783(2) 0.3543(3) 0.0471(8) Uani 1 1 d . . . . .
H18A H -0.054062 0.248036 0.319360 0.057 Uiso 1 1 calc R U . . .
C19 C 0.19696(9) -0.67321(19) 0.5182(2) 0.0331(6) Uani 1 1 d . . . . .
C20 C 0.20740(9) -0.57499(19) 0.5365(2) 0.0302(6) Uani 1 1 d . . . . .
H20A H 0.222456 -0.552840 0.607455 0.036 Uiso 1 1 calc R U . . .
C21 C 0.19601(9) -0.50916(19) 0.4522(2) 0.0320(6) Uani 1 1 d . . . . .
C22 C 0.17170(11) -0.5459(2) 0.3461(2) 0.0375(6) Uani 1 1 d . . . . .
C23 C 0.17562(10) -0.7038(2) 0.4101(2) 0.0352(6) Uani 1 1 d . . . . .
C24 C 0.20869(11) -0.7413(2) 0.6148(3) 0.0383(7) Uani 1 1 d . . . . .
C25 C 0.21221(9) -0.40558(18) 0.4798(2) 0.0316(6) Uani 1 1 d . . . . .
C26 C 0.15242(16) -0.4856(3) 0.2444(3) 0.0624(11) Uani 1 1 d . . . . .
H26A H 0.160276 -0.418731 0.262538 0.094 Uiso 1 1 calc R U . . .
H26B H 0.167655 -0.506654 0.196100 0.094 Uiso 1 1 calc R U . . .
H26C H 0.117022 -0.493164 0.209686 0.094 Uiso 1 1 calc R U . . .
C27 C 0.16503(13) -0.8069(2) 0.3731(3) 0.0474(8) Uani 1 1 d . . . . .
H27A H 0.175288 -0.848965 0.435014 0.071 Uiso 1 1 calc R U . . .
H27B H 0.130040 -0.814707 0.332023 0.071 Uiso 1 1 calc R U . . .
H27C H 0.182986 -0.823012 0.328502 0.071 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 O2 1.987(2) 4_556 ?
Co1 O3 2.0055(19) . ?
Co1 O4 2.027(2) 7_546 ?
Co1 N4 2.161(2) 8_546 ?
Co1 N5 2.173(2) . ?
O1 C24 1.215(4) . ?
O2 C24 1.252(4) . ?
O3 C25 1.264(3) . ?
O4 C25 1.254(3) . ?
N1 C1 1.341(3) . ?
N1 C2 1.344(3) . ?
N2 C2 1.331(3) . ?
N2 C3 1.338(3) . ?
N3 C3 1.333(3) . ?
N3 C1 1.335(3) . ?
N4 C6 1.331(3) . ?
N4 C7 1.341(3) . ?
N5 C12 1.338(3) . ?
N5 C11 1.343(3) . ?
N6 C16 1.330(5) . ?
N6 C17 1.333(5) . ?
N7 C23 1.336(4) . ?
N7 C22 1.337(4) . ?
C1 C4 1.483(3) . ?
C2 C9 1.489(3) . ?
C3 C14 1.483(4) . ?
C4 C5 1.382(3) . ?
C4 C8 1.383(4) . ?
C5 C6 1.377(4) . ?
C7 C8 1.380(4) . ?
C9 C10 1.383(4) . ?
C9 C13 1.388(3) . ?
C10 C11 1.385(4) . ?
C12 C13 1.381(4) . ?
C14 C18 1.388(4) . ?
C14 C15 1.395(4) . ?
C15 C16 1.381(4) . ?
C17 C18 1.380(5) . ?
C19 C20 1.390(4) . ?
C19 C23 1.400(4) . ?
C19 C24 1.526(4) . ?
C20 C21 1.385(4) . ?
C21 C22 1.413(4) . ?
C21 C25 1.506(4) . ?
C22 C26 1.506(4) . ?
C23 C27 1.499(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O3 134.76(10) 4_556 . ?
O2 Co1 O4 97.13(10) 4_556 7_546 ?
O3 Co1 O4 128.10(10) . 7_546 ?
O2 Co1 N4 96.15(9) 4_556 8_546 ?
O3 Co1 N4 88.10(8) . 8_546 ?
O4 Co1 N4 87.38(8) 7_546 8_546 ?
O2 Co1 N5 86.29(9) 4_556 . ?
O3 Co1 N5 91.62(8) . . ?
O4 Co1 N5 90.31(9) 7_546 . ?
N4 Co1 N5 176.83(9) 8_546 . ?
C24 O2 Co1 126.10(19) . 4_546 ?
C25 O3 Co1 130.65(18) . . ?
C25 O4 Co1 145.93(18) . 7_546 ?
C1 N1 C2 114.5(2) . . ?
C2 N2 C3 115.1(2) . . ?
C3 N3 C1 115.2(2) . . ?
C6 N4 C7 116.6(2) . . ?
C6 N4 Co1 121.48(17) . 8_445 ?
C7 N4 Co1 121.73(18) . 8_445 ?
C12 N5 C11 117.4(2) . . ?
C12 N5 Co1 118.56(17) . . ?
C11 N5 Co1 123.93(18) . . ?
C16 N6 C17 116.5(3) . . ?
C23 N7 C22 121.2(3) . . ?
N3 C1 N1 125.1(2) . . ?
N3 C1 C4 117.5(2) . . ?
N1 C1 C4 117.4(2) . . ?
N2 C2 N1 125.2(2) . . ?
N2 C2 C9 117.8(2) . . ?
N1 C2 C9 117.0(2) . . ?
N3 C3 N2 125.0(2) . . ?
N3 C3 C14 117.5(2) . . ?
N2 C3 C14 117.5(2) . . ?
C5 C4 C8 118.0(2) . . ?
C5 C4 C1 120.1(2) . . ?
C8 C4 C1 121.9(2) . . ?
C6 C5 C4 119.4(2) . . ?
N4 C6 C5 123.5(2) . . ?
N4 C7 C8 124.0(3) . . ?
C7 C8 C4 118.5(2) . . ?
C10 C9 C13 118.7(2) . . ?
C10 C9 C2 121.2(2) . . ?
C13 C9 C2 120.2(2) . . ?
C9 C10 C11 118.9(2) . . ?
N5 C11 C10 122.9(2) . . ?
N5 C12 C13 123.5(2) . . ?
C12 C13 C9 118.5(2) . . ?
C18 C14 C15 118.1(3) . . ?
C18 C14 C3 121.1(2) . . ?
C15 C14 C3 120.8(3) . . ?
C16 C15 C14 118.4(3) . . ?
N6 C16 C15 124.2(3) . . ?
N6 C17 C18 124.3(3) . . ?
C17 C18 C14 118.4(3) . . ?
C20 C19 C23 117.1(3) . . ?
C20 C19 C24 119.3(2) . . ?
C23 C19 C24 123.6(2) . . ?
C21 C20 C19 121.9(3) . . ?
C20 C21 C22 116.9(2) . . ?
C20 C21 C25 118.0(2) . . ?
C22 C21 C25 125.1(2) . . ?
N7 C22 C21 121.2(3) . . ?
N7 C22 C26 113.5(3) . . ?
C21 C22 C26 125.2(3) . . ?
N7 C23 C19 121.4(2) . . ?
N7 C23 C27 113.1(3) . . ?
C19 C23 C27 125.5(3) . . ?
O1 C24 O2 125.1(3) . . ?
O1 C24 C19 120.4(3) . . ?
O2 C24 C19 114.5(2) . . ?
O4 C25 O3 124.0(2) . . ?
O4 C25 C21 119.3(2) . . ?
O3 C25 C21 116.7(2) . . ?

_refine_diff_density_max         1.063
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_C102H84Cl2Co4N28O17
_database_code_depnum_ccdc_archive 'CCDC 1990679'
loop_
_audit_author_name
_audit_author_address
'Mingxing Yang'
;College of Chemistry and Materials Science, Fujian Normal University
China
;
_audit_update_record             
;
2020-12-31 deposited with the CCDC.	2021-03-04 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         'C102 H84 Cl2 Co4 N28 O17'
_chemical_formula_sum            'C102 H84 Cl2 Co4 N28 O17'
_chemical_formula_weight         2280.59

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'
Cl Cl 0.1484 0.1585 '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                   13.850(3)
_cell_length_b                   13.682(3)
_cell_length_c                   26.863(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.757(4)
_cell_angle_gamma                90
_cell_volume                     5044(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8473
_cell_measurement_theta_min      2.1029
_cell_measurement_theta_max      24.999

_exptl_crystal_description       Prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             2340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.782
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_T_max  0.947
_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                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            26841
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.167
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             8590
_reflns_number_gt                7645
_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)+(0.0886P)²+7.5993P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8590
_refine_ls_number_parameters     694
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1734
_refine_ls_wR_factor_gt          0.1678
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      20.495
_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 0.37643(3) 0.73361(4) 0.21927(2) 0.02720(16) Uani 1 1 d . . . . .
Co2 Co 0.11136(4) 0.73671(4) 0.22212(2) 0.02812(16) Uani 1 1 d . . . . .
Cl1 Cl 0.23892(7) 0.83493(8) 0.19744(4) 0.0395(3) Uani 1 1 d . . . . .
O1 O -0.51442(18) 0.8191(2) 0.19934(11) 0.0379(7) Uani 1 1 d . . . . .
O2 O -0.4461(2) 0.6794(2) 0.22411(13) 0.0547(9) Uani 1 1 d . . . . .
O3 O -0.0570(2) 0.6858(2) 0.22684(13) 0.0535(9) Uani 1 1 d . . . . .
O4 O -0.00588(18) 0.8243(2) 0.19853(11) 0.0409(7) Uani 1 1 d . . . . .
O5 O -0.33246(18) 1.11321(19) 0.24792(10) 0.0323(6) Uani 1 1 d . . . . .
O6 O -0.17294(18) 1.11872(19) 0.24197(10) 0.0317(6) Uani 1 1 d . . . . .
O7 O 0.2231(6) 0.9583(6) 0.0897(3) 0.156(3) Uani 1 1 d . U . . .
O1W O 0.3478(8) -0.1415(6) -0.0460(4) 0.104(3) Uani 0.5 1 d D U P . .
H1 H 0.316421 -0.093298 -0.068626 0.156 Uiso 0.5 1 d DR U P . .
H2 H 0.373950 -0.110138 -0.015106 0.156 Uiso 0.5 1 d DR U P . .
O2W O 0.1711(5) 0.8681(4) -0.0032(3) 0.145(3) Uani 1 1 d D . . . .
H4 H 0.143966 0.894650 0.024955 0.218 Uiso 1 1 d DR U . . .
H3 H 0.219986 0.911369 -0.012815 0.218 Uiso 1 1 d DR U . . .
N1 N 0.1380(2) 0.4252(3) -0.07407(12) 0.0380(8) Uani 1 1 d . . . . .
N2 N 0.1233(2) 0.5708(3) -0.02820(12) 0.0384(8) Uani 1 1 d . . . . .
N3 N 0.1215(2) 0.4176(3) 0.01247(12) 0.0378(8) Uani 1 1 d . . . . .
N4 N 0.1211(5) 0.0638(4) -0.04106(19) 0.0790(16) Uani 1 1 d . . . . .
N5 N 0.1218(3) 0.6876(3) -0.20655(12) 0.0370(8) Uani 1 1 d . . . . .
N6 N 0.0998(2) 0.6596(3) 0.15132(12) 0.0332(7) Uani 1 1 d . . . . .
N7 N 0.3929(2) 0.4278(3) -0.07904(12) 0.0364(8) Uani 1 1 d . . . . .
N8 N 0.3770(2) 0.5735(3) -0.03320(12) 0.0388(8) Uani 1 1 d . . . . .
N9 N 0.3765(3) 0.4200(3) 0.00776(12) 0.0392(8) Uani 1 1 d . . . . .
N10 N 0.3951(5) 0.0676(4) -0.0451(2) 0.0847(17) Uani 1 1 d . . . . .
N11 N 0.3990(2) 0.6921(3) -0.20857(12) 0.0351(8) Uani 1 1 d . . . . .
N12 N 0.3599(2) 0.6599(3) 0.14765(12) 0.0323(7) Uani 1 1 d . . . . .
N13 N 0.1533(6) 1.0866(7) 0.1305(3) 0.119(2) Uani 1 1 d . . . . .
N14 N 0.3227(6) 1.0874(8) 0.1273(3) 0.138(3) Uani 1 1 d . . . . .
C1 C 0.1301(3) 0.3759(3) -0.03157(14) 0.0363(9) Uani 1 1 d . . . . .
C2 C 0.1316(3) 0.5217(3) -0.07062(14) 0.0340(9) Uani 1 1 d . . . . .
C3 C 0.1201(3) 0.5147(3) 0.01260(14) 0.0337(9) Uani 1 1 d . . . . .
C4 C 0.1285(3) 0.2677(4) -0.03474(16) 0.0440(11) Uani 1 1 d . . . . .
C5 C 0.1039(5) 0.2118(4) 0.0046(2) 0.0670(16) Uani 1 1 d . . . . .
H5B H 0.089923 0.241078 0.034039 0.080 Uiso 1 1 calc R U . . .
C6 C 0.1007(6) 0.1112(5) -0.0009(2) 0.090(2) Uani 1 1 d . . . . .
H6A H 0.082861 0.074347 0.025498 0.108 Uiso 1 1 calc R U . . .
C7 C 0.1426(5) 0.1191(4) -0.0787(2) 0.0714(17) Uani 1 1 d . . . . .
H7B H 0.155555 0.088033 -0.107833 0.086 Uiso 1 1 calc R U . . .
C8 C 0.1469(4) 0.2200(4) -0.07711(18) 0.0542(13) Uani 1 1 d . . . . .
H8B H 0.162178 0.255012 -0.104660 0.065 Uiso 1 1 calc R U . . .
C9 C 0.1309(3) 0.5802(3) -0.11734(14) 0.0369(9) Uani 1 1 d . . . . .
C10 C 0.1260(3) 0.5333(3) -0.16337(15) 0.0406(10) Uani 1 1 d . . . . .
H10B H 0.125931 0.465378 -0.165173 0.049 Uiso 1 1 calc R U . . .
C11 C 0.1211(3) 0.5891(3) -0.20657(15) 0.0413(10) Uani 1 1 d . . . . .
H11B H 0.117156 0.556920 -0.237278 0.050 Uiso 1 1 calc R U . . .
C12 C 0.1281(4) 0.7315(4) -0.16145(17) 0.0483(12) Uani 1 1 d . . . . .
H12A H 0.130385 0.799411 -0.160339 0.058 Uiso 1 1 calc R U . . .
C13 C 0.1316(4) 0.6811(4) -0.11664(16) 0.0477(11) Uani 1 1 d . . . . .
H13A H 0.134303 0.714744 -0.086401 0.057 Uiso 1 1 calc R U . . .
C14 C 0.1114(3) 0.5654(3) 0.06077(14) 0.0335(9) Uani 1 1 d . . . . .
C15 C 0.1099(3) 0.6660(3) 0.06356(15) 0.0380(10) Uani 1 1 d . . . . .
H15A H 0.112768 0.703663 0.034971 0.046 Uiso 1 1 calc R U . . .
C16 C 0.1039(3) 0.7104(3) 0.10927(15) 0.0393(10) Uani 1 1 d . . . . .
H16A H 0.102783 0.778253 0.110766 0.047 Uiso 1 1 calc R U . . .
C17 C 0.0994(3) 0.5625(3) 0.14818(14) 0.0358(9) Uani 1 1 d . . . . .
H17A H 0.094825 0.526648 0.177198 0.043 Uiso 1 1 calc R U . . .
C18 C 0.1053(3) 0.5124(3) 0.10444(14) 0.0370(9) Uani 1 1 d . . . . .
H18A H 0.105198 0.444394 0.103980 0.044 Uiso 1 1 calc R U . . .
C19 C 0.3868(3) 0.3785(3) -0.03645(14) 0.0358(9) Uani 1 1 d . . . . .
C20 C 0.3875(3) 0.5246(3) -0.07537(14) 0.0342(9) Uani 1 1 d . . . . .
C21 C 0.3721(3) 0.5176(3) 0.00724(14) 0.0337(9) Uani 1 1 d . . . . .
C22 C 0.3913(3) 0.2705(3) -0.03877(16) 0.0421(10) Uani 1 1 d . . . . .
C23 C 0.3793(6) 0.2128(4) 0.0020(2) 0.0767(19) Uani 1 1 d . . . . .
H23A H 0.371122 0.240621 0.032775 0.092 Uiso 1 1 calc R U . . .
C24 C 0.3799(7) 0.1127(5) -0.0039(2) 0.101(3) Uani 1 1 d . . . . .
H24A H 0.368604 0.074489 0.023328 0.121 Uiso 1 1 calc R U . . .
C25 C 0.4076(5) 0.1243(4) -0.0841(2) 0.0672(15) Uani 1 1 d . . . . .
H25A H 0.418324 0.094344 -0.113907 0.081 Uiso 1 1 calc R U . . .
C26 C 0.4056(4) 0.2236(4) -0.08258(18) 0.0521(12) Uani 1 1 d . . . . .
H26A H 0.413746 0.259762 -0.111027 0.062 Uiso 1 1 calc R U . . .
C27 C 0.3936(3) 0.5830(3) -0.12115(14) 0.0347(9) Uani 1 1 d . . . . .
C28 C 0.4022(3) 0.5374(3) -0.16664(14) 0.0360(9) Uani 1 1 d . . . . .
H28A H 0.406531 0.469670 -0.168572 0.043 Uiso 1 1 calc R U . . .
C29 C 0.4042(3) 0.5943(3) -0.20873(14) 0.0383(10) Uani 1 1 d . . . . .
H29A H 0.409536 0.563176 -0.239006 0.046 Uiso 1 1 calc R U . . .
C30 C 0.3936(4) 0.7351(3) -0.16429(16) 0.0437(11) Uani 1 1 d . . . . .
H30A H 0.391997 0.802979 -0.163194 0.052 Uiso 1 1 calc R U . . .
C31 C 0.3903(3) 0.6845(3) -0.12029(15) 0.0428(10) Uani 1 1 d . . . . .
H31A H 0.385923 0.717642 -0.090459 0.051 Uiso 1 1 calc R U . . .
C32 C 0.3646(3) 0.5675(3) 0.05558(14) 0.0337(9) Uani 1 1 d . . . . .
C33 C 0.3575(3) 0.6678(3) 0.05870(15) 0.0417(10) Uani 1 1 d . . . . .
H33A H 0.354537 0.706049 0.029915 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3549(3) 0.7106(3) 0.10471(16) 0.0404(10) Uani 1 1 d . . . . .
H34A H 0.349426 0.778290 0.106152 0.048 Uiso 1 1 calc R U . . .
C35 C 0.3653(3) 0.5634(3) 0.14462(15) 0.0366(9) Uani 1 1 d . . . . .
H35A H 0.368011 0.527121 0.174065 0.044 Uiso 1 1 calc R U . . .
C36 C 0.3670(3) 0.5136(3) 0.09955(15) 0.0392(10) Uani 1 1 d . . . . .
H36A H 0.369647 0.445721 0.098882 0.047 Uiso 1 1 calc R U . . .
C37 C -0.3435(2) 0.8175(3) 0.21518(13) 0.0266(8) Uani 1 1 d . . . . .
C38 C -0.2562(3) 0.7680(3) 0.21233(14) 0.0310(9) Uani 1 1 d . . . . .
H38A H -0.256204 0.700344 0.208901 0.037 Uiso 1 1 calc R U . . .
C39 C -0.1692(2) 0.8197(3) 0.21461(13) 0.0262(8) Uani 1 1 d . . . . .
C40 C -0.1693(2) 0.9204(3) 0.22090(13) 0.0271(8) Uani 1 1 d . . . . .
H40A H -0.111582 0.955375 0.221527 0.033 Uiso 1 1 calc R U . . .
C41 C -0.2553(2) 0.9694(3) 0.22625(12) 0.0241(7) Uani 1 1 d . . . . .
C42 C -0.3424(2) 0.9177(3) 0.22223(13) 0.0270(8) Uani 1 1 d . . . . .
H42A H -0.400383 0.950785 0.224280 0.032 Uiso 1 1 calc R U . . .
C43 C -0.4405(3) 0.7659(3) 0.21238(14) 0.0352(10) Uani 1 1 d . . . . .
C44 C -0.0714(3) 0.7706(3) 0.21244(15) 0.0368(10) Uani 1 1 d . . . . .
C45 C -0.2537(2) 1.0760(3) 0.23929(12) 0.0249(8) Uani 1 1 d . . . . .
C46 C 0.2338(9) 1.0388(8) 0.1157(3) 0.117(3) Uani 1 1 d . . . . .
C47 C 0.3359(9) 1.1708(12) 0.1590(5) 0.201(7) Uani 1 1 d . . . . .
H47A H 0.394117 1.205792 0.153024 0.241 Uiso 1 1 calc R U . . .
H47B H 0.343791 1.150588 0.193946 0.241 Uiso 1 1 calc R U . . .
C48 C 0.2471(9) 1.2376(9) 0.1481(4) 0.151(4) Uani 1 1 d . . . . .
H48A H 0.254710 1.295313 0.169220 0.181 Uiso 1 1 calc R U . . .
H48B H 0.237912 1.257827 0.113189 0.181 Uiso 1 1 calc R U . . .
C49 C 0.1609(9) 1.1762(9) 0.1599(4) 0.154(4) Uani 1 1 d . U . . .
H49A H 0.169263 1.160163 0.195379 0.185 Uiso 1 1 calc R U . . .
H49B H 0.101198 1.213602 0.152336 0.185 Uiso 1 1 calc R U . . .
C50 C 0.0599(8) 1.0266(9) 0.1294(4) 0.158(4) Uani 1 1 d . U . . .
H50A H 0.009649 1.066574 0.140175 0.237 Uiso 1 1 calc R U . . .
H50B H 0.039342 1.003897 0.095803 0.237 Uiso 1 1 calc R U . . .
H50C H 0.071939 0.971520 0.151517 0.237 Uiso 1 1 calc R U . . .
C51 C 0.4060(8) 1.0178(9) 0.1241(4) 0.157(4) Uani 1 1 d . U . . .
H51A H 0.466642 1.051876 0.132121 0.235 Uiso 1 1 calc R U . . .
H51B H 0.402791 0.965180 0.147471 0.235 Uiso 1 1 calc R U . . .
H51C H 0.401479 0.991927 0.090638 0.235 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 O5 2.002(3) 2_545 ?
Co1 O1 2.039(3) 1_655 ?
Co1 N12 2.157(3) . ?
Co1 N11 2.174(3) 4_576 ?
Co1 Cl1 2.3647(12) . ?
Co2 O6 2.010(3) 2_545 ?
Co2 O4 2.048(3) . ?
Co2 N6 2.162(3) . ?
Co2 N5 2.166(3) 4_576 ?
Co2 Cl1 2.3839(12) . ?
O1 C43 1.267(5) . ?
O2 C43 1.230(5) . ?
O3 C44 1.231(5) . ?
O4 C44 1.262(5) . ?
O5 C45 1.254(4) . ?
O6 C45 1.255(4) . ?
O7 C46 1.302(11) . ?
N1 C2 1.328(6) . ?
N1 C1 1.343(5) . ?
N2 C2 1.342(5) . ?
N2 C3 1.344(5) . ?
N3 C3 1.328(6) . ?
N3 C1 1.333(5) . ?
N4 C6 1.321(8) . ?
N4 C7 1.328(8) . ?
N5 C12 1.345(5) . ?
N5 C11 1.347(6) . ?
N6 C17 1.332(5) . ?
N6 C16 1.333(5) . ?
N7 C20 1.332(6) . ?
N7 C19 1.340(5) . ?
N8 C21 1.338(5) . ?
N8 C20 1.340(5) . ?
N9 C21 1.337(6) . ?
N9 C19 1.341(5) . ?
N10 C24 1.308(8) . ?
N10 C25 1.333(7) . ?
N11 C30 1.338(5) . ?
N11 C29 1.339(6) . ?
N12 C35 1.326(5) . ?
N12 C34 1.340(5) . ?
N13 C46 1.396(12) . ?
N13 C49 1.454(12) . ?
N13 C50 1.530(12) . ?
N14 C46 1.396(13) . ?
N14 C47 1.421(14) . ?
N14 C51 1.508(12) . ?
C1 C4 1.482(6) . ?
C2 C9 1.487(6) . ?
C3 C14 1.488(5) . ?
C4 C8 1.366(7) . ?
C4 C5 1.384(7) . ?
C5 C6 1.385(8) . ?
C7 C8 1.382(8) . ?
C9 C13 1.381(7) . ?
C9 C10 1.387(6) . ?
C10 C11 1.383(6) . ?
C12 C13 1.383(6) . ?
C14 C15 1.379(6) . ?
C14 C18 1.392(6) . ?
C15 C16 1.382(6) . ?
C17 C18 1.372(6) . ?
C19 C22 1.481(6) . ?
C20 C27 1.479(5) . ?
C21 C32 1.483(5) . ?
C22 C26 1.378(6) . ?
C22 C23 1.379(7) . ?
C23 C24 1.378(9) . ?
C25 C26 1.359(7) . ?
C27 C31 1.389(6) . ?
C27 C28 1.392(5) . ?
C28 C29 1.377(6) . ?
C30 C31 1.376(6) . ?
C32 C33 1.379(6) . ?
C32 C36 1.389(6) . ?
C33 C34 1.373(6) . ?
C35 C36 1.392(6) . ?
C37 C42 1.385(5) . ?
C37 C38 1.397(5) . ?
C37 C43 1.510(5) . ?
C38 C39 1.392(5) . ?
C39 C40 1.389(5) . ?
C39 C44 1.520(5) . ?
C40 C41 1.390(5) . ?
C41 C42 1.389(5) . ?
C41 C45 1.500(5) . ?
C47 C48 1.528(16) . ?
C48 C49 1.528(15) . ?

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
O5 Co1 O1 150.23(11) 2_545 1_655 ?
O5 Co1 N12 90.34(12) 2_545 . ?
O1 Co1 N12 91.57(12) 1_655 . ?
O5 Co1 N11 90.46(12) 2_545 4_576 ?
O1 Co1 N11 86.75(12) 1_655 4_576 ?
N12 Co1 N11 177.85(12) . 4_576 ?
O5 Co1 Cl1 107.99(8) 2_545 . ?
O1 Co1 Cl1 101.51(9) 1_655 . ?
N12 Co1 Cl1 93.89(9) . . ?
N11 Co1 Cl1 87.76(10) 4_576 . ?
O6 Co2 O4 152.28(11) 2_545 . ?
O6 Co2 N6 90.38(12) 2_545 . ?
O4 Co2 N6 92.96(12) . . ?
O6 Co2 N5 89.22(12) 2_545 4_576 ?
O4 Co2 N5 87.09(12) . 4_576 ?
N6 Co2 N5 179.23(14) . 4_576 ?
O6 Co2 Cl1 107.69(8) 2_545 . ?
O4 Co2 Cl1 99.83(9) . . ?
N6 Co2 Cl1 89.99(9) . . ?
N5 Co2 Cl1 90.75(10) 4_576 . ?
Co1 Cl1 Co2 101.71(5) . . ?
C43 O1 Co1 101.4(2) . 1_455 ?
C44 O4 Co2 98.0(2) . . ?
C45 O5 Co1 137.7(2) . 2 ?
C45 O6 Co2 135.9(2) . 2 ?
C2 N1 C1 115.2(4) . . ?
C2 N2 C3 115.0(4) . . ?
C3 N3 C1 115.7(4) . . ?
C6 N4 C7 115.9(5) . . ?
C12 N5 C11 116.5(4) . . ?
C12 N5 Co2 124.9(3) . 4_575 ?
C11 N5 Co2 118.6(3) . 4_575 ?
C17 N6 C16 117.8(4) . . ?
C17 N6 Co2 122.8(3) . . ?
C16 N6 Co2 119.0(3) . . ?
C20 N7 C19 115.2(3) . . ?
C21 N8 C20 115.1(4) . . ?
C21 N9 C19 115.0(4) . . ?
C24 N10 C25 116.3(5) . . ?
C30 N11 C29 116.8(4) . . ?
C30 N11 Co1 124.6(3) . 4_575 ?
C29 N11 Co1 117.8(3) . 4_575 ?
C35 N12 C34 117.4(4) . . ?
C35 N12 Co1 121.4(3) . . ?
C34 N12 Co1 120.8(3) . . ?
C46 N13 C49 123.2(9) . . ?
C46 N13 C50 116.7(10) . . ?
C49 N13 C50 117.5(9) . . ?
C46 N14 C47 123.7(10) . . ?
C46 N14 C51 110.1(11) . . ?
C47 N14 C51 120.3(10) . . ?
N3 C1 N1 124.5(4) . . ?
N3 C1 C4 118.4(4) . . ?
N1 C1 C4 117.0(4) . . ?
N1 C2 N2 124.9(4) . . ?
N1 C2 C9 118.0(4) . . ?
N2 C2 C9 117.1(4) . . ?
N3 C3 N2 124.6(4) . . ?
N3 C3 C14 118.2(4) . . ?
N2 C3 C14 117.2(4) . . ?
C8 C4 C5 117.7(5) . . ?
C8 C4 C1 121.5(4) . . ?
C5 C4 C1 120.8(4) . . ?
C4 C5 C6 118.4(5) . . ?
N4 C6 C5 124.6(6) . . ?
N4 C7 C8 124.0(5) . . ?
C4 C8 C7 119.4(5) . . ?
C13 C9 C10 118.3(4) . . ?
C13 C9 C2 121.8(4) . . ?
C10 C9 C2 119.8(4) . . ?
C11 C10 C9 118.9(4) . . ?
N5 C11 C10 123.5(4) . . ?
N5 C12 C13 123.5(4) . . ?
C9 C13 C12 119.2(4) . . ?
C15 C14 C18 118.2(4) . . ?
C15 C14 C3 121.1(4) . . ?
C18 C14 C3 120.7(4) . . ?
C14 C15 C16 119.3(4) . . ?
N6 C16 C15 122.6(4) . . ?
N6 C17 C18 123.5(4) . . ?
C17 C18 C14 118.6(4) . . ?
N7 C19 N9 124.8(4) . . ?
N7 C19 C22 117.2(4) . . ?
N9 C19 C22 118.0(4) . . ?
N7 C20 N8 125.0(4) . . ?
N7 C20 C27 117.8(3) . . ?
N8 C20 C27 117.3(4) . . ?
N9 C21 N8 124.9(4) . . ?
N9 C21 C32 117.4(4) . . ?
N8 C21 C32 117.7(4) . . ?
C26 C22 C23 117.3(5) . . ?
C26 C22 C19 120.8(4) . . ?
C23 C22 C19 121.9(4) . . ?
C24 C23 C22 118.3(5) . . ?
N10 C24 C23 124.8(6) . . ?
N10 C25 C26 123.6(5) . . ?
C25 C26 C22 119.8(5) . . ?
C31 C27 C28 118.0(4) . . ?
C31 C27 C20 121.4(4) . . ?
C28 C27 C20 120.6(4) . . ?
C29 C28 C27 118.7(4) . . ?
N11 C29 C28 123.8(4) . . ?
N11 C30 C31 123.7(4) . . ?
C30 C31 C27 118.9(4) . . ?
C33 C32 C36 118.1(4) . . ?
C33 C32 C21 121.7(4) . . ?
C36 C32 C21 120.2(4) . . ?
C34 C33 C32 119.4(4) . . ?
N12 C34 C33 123.3(4) . . ?
N12 C35 C36 123.2(4) . . ?
C32 C36 C35 118.6(4) . . ?
C42 C37 C38 119.6(3) . . ?
C42 C37 C43 117.6(3) . . ?
C38 C37 C43 122.8(4) . . ?
C39 C38 C37 120.1(4) . . ?
C40 C39 C38 119.6(3) . . ?
C40 C39 C44 117.3(3) . . ?
C38 C39 C44 123.0(4) . . ?
C39 C40 C41 120.4(3) . . ?
C42 C41 C40 119.6(3) . . ?
C42 C41 C45 119.9(3) . . ?
C40 C41 C45 120.4(3) . . ?
C37 C42 C41 120.6(3) . . ?
O2 C43 O1 123.2(4) . . ?
O2 C43 C37 121.6(4) . . ?
O1 C43 C37 115.2(4) . . ?
O3 C44 O4 123.3(4) . . ?
O3 C44 C39 120.7(4) . . ?
O4 C44 C39 115.8(4) . . ?
O5 C45 O6 126.3(3) . . ?
O5 C45 C41 116.9(3) . . ?
O6 C45 C41 116.8(3) . . ?
O7 C46 N13 120.7(11) . . ?
O7 C46 N14 123.8(11) . . ?
N13 C46 N14 115.3(10) . . ?
N14 C47 C48 109.2(8) . . ?
C49 C48 C47 105.3(12) . . ?
N13 C49 C48 110.6(9) . . ?

_refine_diff_density_max         0.933
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_C36H30Co3N6O18
_database_code_depnum_ccdc_archive 'CCDC 1990678'
loop_
_audit_author_name
_audit_author_address
'Mingxing Yang'
;College of Chemistry and Materials Science, Fujian Normal University
China
;
_audit_update_record             
;
2020-12-31 deposited with the CCDC.	2021-03-04 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 H30 Co3 N6 O18'
_chemical_formula_sum            'C36 H30 Co3 N6 O18'
_chemical_formula_weight         1011.45

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                   7.565(3)
_cell_length_b                   29.760(10)
_cell_length_c                   17.084(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.521(4)
_cell_angle_gamma                90
_cell_volume                     3769(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15181
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.43

_exptl_crystal_description       column
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_F_000             2052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.397
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_T_max  0.907
_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            29244
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.528
_diffrn_reflns_theta_max         27.426
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8560
_reflns_number_gt                6968
_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)+(0.0583P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8560
_refine_ls_number_parameters     553
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1035
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.032
_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 1.07187(4) 0.18231(2) 0.70998(2) 0.02166(9) Uani 1 1 d . . . . .
Co2 Co 0.37796(4) 0.24076(2) 0.28233(2) 0.02084(9) Uani 1 1 d . . . . .
Co3 Co 1.29509(4) 0.49722(2) 0.52416(2) 0.01761(9) Uani 1 1 d . . . . .
O1 O 1.1392(2) 0.14845(5) 0.81937(9) 0.0280(4) Uani 1 1 d . . . . .
O2 O 1.1896(3) 0.22098(6) 0.83407(10) 0.0339(4) Uani 1 1 d . . . . .
O3 O 1.5124(3) 0.27612(6) 1.10556(11) 0.0412(5) Uani 1 1 d . . . . .
O4 O 1.5493(3) 0.22686(6) 1.20585(10) 0.0326(4) Uani 1 1 d . . . . .
O5 O 1.7012(2) 0.07302(6) 1.11930(10) 0.0309(4) Uani 1 1 d . . . . .
O6 O 1.5232(2) 0.04395(5) 1.01054(9) 0.0216(3) Uani 1 1 d . . . . .
O7 O 1.1724(2) 0.28555(5) 0.69552(9) 0.0276(4) Uani 1 1 d . . . . .
O8 O 1.0155(3) 0.23040(5) 0.62460(10) 0.0344(4) Uani 1 1 d . . . . .
O9 O 0.5910(2) 0.26414(5) 0.36775(9) 0.0260(4) Uani 1 1 d . . . . .
O10 O 0.5944(2) 0.33433(6) 0.32137(9) 0.0277(4) Uani 1 1 d . . . . .
O11 O 0.8954(2) 0.45302(5) 0.46793(9) 0.0225(3) Uani 1 1 d . . . . .
O12 O 1.1538(2) 0.44181(5) 0.55552(9) 0.0230(3) Uani 1 1 d . . . . .
O13 O 0.8026(3) 0.18314(9) 0.71223(14) 0.0649(8) Uani 1 1 d D . . . .
H2 H 0.799072 0.211536 0.708740 0.097 Uiso 1 1 d DR U . . .
O14 O 1.3407(3) 0.18823(8) 0.71056(12) 0.0514(6) Uani 1 1 d D . . . .
H3 H 1.359013 0.200073 0.660519 0.077 Uiso 1 1 d DR U . . .
H4 H 1.390843 0.158583 0.719089 0.077 Uiso 1 1 d DR U . . .
O15 O 1.1803(3) 0.48788(6) 0.40023(10) 0.0311(4) Uani 1 1 d D . . . .
N1 N 0.6099(3) -0.06262(6) 0.43362(11) 0.0279(5) Uani 1 1 d . . . . .
N2 N 0.7021(3) 0.01408(7) 0.43410(12) 0.0313(5) Uani 1 1 d . . . . .
N3 N 0.7642(3) -0.02827(6) 0.55365(11) 0.0299(5) Uani 1 1 d . . . . .
N4 N 0.6276(3) -0.18137(6) 0.64830(11) 0.0256(4) Uani 1 1 d . . . . .
N5 N 0.3986(3) -0.00679(6) 0.14897(11) 0.0227(4) Uani 1 1 d . . . . .
N6 N 1.0142(3) 0.12439(6) 0.63813(12) 0.0315(5) Uani 1 1 d . . . . .
C1 C 0.6807(4) -0.06323(8) 0.51179(13) 0.0264(5) Uani 1 1 d . . . . .
C2 C 0.6229(4) -0.02309(8) 0.39744(14) 0.0269(5) Uani 1 1 d . . . . .
C3 C 0.7715(4) 0.00903(8) 0.51143(14) 0.0276(5) Uani 1 1 d . . . . .
C4 C 0.6634(4) -0.10487(8) 0.55769(13) 0.0268(5) Uani 1 1 d . . . . .
C5 C 0.7509(4) -0.10820(8) 0.63710(15) 0.0393(7) Uani 1 1 d . . . . .
H5B H 0.823026 -0.084772 0.661342 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7300(4) -0.14638(8) 0.67951(15) 0.0384(7) Uani 1 1 d . . . . .
H6A H 0.789921 -0.148099 0.732553 0.046 Uiso 1 1 calc R U . . .
C7 C 0.5449(4) -0.17829(8) 0.57155(14) 0.0306(6) Uani 1 1 d . . . . .
H7A H 0.474608 -0.202323 0.548585 0.037 Uiso 1 1 calc R U . . .
C8 C 0.5592(4) -0.14086(8) 0.52458(14) 0.0318(6) Uani 1 1 d . . . . .
H8A H 0.499293 -0.140032 0.471472 0.038 Uiso 1 1 calc R U . . .
C9 C 0.5437(4) -0.01849(8) 0.31144(13) 0.0260(5) Uani 1 1 d . . . . .
C10 C 0.5172(4) -0.05499(8) 0.25927(14) 0.0291(6) Uani 1 1 d . . . . .
H10A H 0.545304 -0.083978 0.278049 0.035 Uiso 1 1 calc R U . . .
C11 C 0.4491(4) -0.04746(8) 0.17997(14) 0.0272(5) Uani 1 1 d . . . . .
H11A H 0.436941 -0.071912 0.145417 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4207(4) 0.02790(8) 0.20001(13) 0.0278(5) Uani 1 1 d . . . . .
H12A H 0.382798 0.056196 0.180445 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4966(4) 0.02380(8) 0.27989(14) 0.0318(6) Uani 1 1 d . . . . .
H13B H 0.516093 0.049112 0.312388 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8617(4) 0.04882(8) 0.55487(14) 0.0283(5) Uani 1 1 d . . . . .
C15 C 0.8809(4) 0.08876(8) 0.51473(15) 0.0335(6) Uani 1 1 d . . . . .
H15B H 0.843170 0.090758 0.459588 0.040 Uiso 1 1 calc R U . . .
C16 C 0.9573(4) 0.12535(8) 0.55886(15) 0.0360(6) Uani 1 1 d . . . . .
H16A H 0.969714 0.151987 0.531996 0.043 Uiso 1 1 calc R U . . .
C17 C 1.0002(4) 0.08534(9) 0.67559(15) 0.0406(7) Uani 1 1 d . . . . .
H17A H 1.042924 0.083971 0.730499 0.049 Uiso 1 1 calc R U . . .
C18 C 0.9261(4) 0.04724(9) 0.63695(15) 0.0393(7) Uani 1 1 d . . . . .
H18A H 0.919047 0.020822 0.665251 0.047 Uiso 1 1 calc R U . . .
C19 C 1.3131(3) 0.17238(7) 0.94405(12) 0.0195(4) Uani 1 1 d . . . . .
C20 C 1.3598(3) 0.20764(7) 0.99772(12) 0.0208(5) Uani 1 1 d . . . . .
H20A H 1.320576 0.236656 0.983310 0.025 Uiso 1 1 calc R U . . .
C21 C 1.4654(3) 0.19944(7) 1.07318(13) 0.0200(5) Uani 1 1 d . . . . .
C22 C 1.5305(3) 0.15660(7) 1.09343(13) 0.0210(5) Uani 1 1 d . . . . .
H22A H 1.601539 0.151313 1.143622 0.025 Uiso 1 1 calc R U . . .
C23 C 1.4899(3) 0.12133(7) 1.03897(12) 0.0188(4) Uani 1 1 d . . . . .
C24 C 1.3762(3) 0.12925(7) 0.96519(12) 0.0201(5) Uani 1 1 d . . . . .
H24A H 1.342469 0.105531 0.929929 0.024 Uiso 1 1 calc R U . . .
C25 C 1.2059(3) 0.18096(8) 0.86170(13) 0.0235(5) Uani 1 1 d . . . . .
C26 C 1.5116(3) 0.23725(8) 1.13203(14) 0.0241(5) Uani 1 1 d . . . . .
C27 C 1.5793(3) 0.07684(7) 1.05974(12) 0.0203(5) Uani 1 1 d . . . . .
C28 C 0.9842(3) 0.30382(7) 0.57139(12) 0.0178(4) Uani 1 1 d . . . . .
C29 C 0.8603(3) 0.28843(7) 0.50494(12) 0.0192(4) Uani 1 1 d . . . . .
H29A H 0.825481 0.258408 0.501777 0.023 Uiso 1 1 calc R U . . .
C30 C 0.7889(3) 0.31784(7) 0.44357(12) 0.0178(4) Uani 1 1 d . . . . .
C31 C 0.8420(3) 0.36253(7) 0.44883(12) 0.0195(4) Uani 1 1 d . . . . .
H31A H 0.795430 0.381987 0.407211 0.023 Uiso 1 1 calc R U . . .
C32 C 0.9623(3) 0.37890(7) 0.51435(12) 0.0164(4) Uani 1 1 d . . . . .
C33 C 1.0347(3) 0.34924(7) 0.57614(12) 0.0175(4) Uani 1 1 d . . . . .
H33A H 1.116439 0.359692 0.620435 0.021 Uiso 1 1 calc R U . . .
C34 C 1.0634(3) 0.27087(7) 0.63583(13) 0.0201(5) Uani 1 1 d . . . . .
C35 C 0.6491(3) 0.30409(7) 0.37249(12) 0.0196(4) Uani 1 1 d . . . . .
C36 C 1.0075(3) 0.42827(7) 0.51396(12) 0.0169(4) Uani 1 1 d . . . . .
H1 H 0.745(4) 0.1727(6) 0.7465(16) 0.069(12) Uiso 1 1 d D . . . .
H5 H 1.0687(17) 0.4830(9) 0.399(2) 0.057(11) Uiso 1 1 d D . . . .
H6 H 1.203(4) 0.5142(5) 0.3852(19) 0.064(12) Uiso 1 1 d D . . . .


_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 2.0272(17) . ?
Co1 O14 2.039(2) . ?
Co1 O13 2.045(2) . ?
Co1 O1 2.0945(17) . ?
Co1 N6 2.111(2) . ?
Co2 O4 2.0578(19) 1_454 ?
Co2 O9 2.0668(17) . ?
Co2 O7 2.0757(16) 4_465 ?
Co2 N4 2.1329(19) 3_656 ?
Co2 O2 2.1475(19) 4_465 ?
Co3 O11 2.0892(16) 3_766 ?
Co3 O12 2.0924(16) . ?
Co3 O6 2.1213(16) 2_856 ?
Co3 N5 2.1386(19) 4_666 ?
Co3 O15 2.1400(19) . ?
Co3 O6 2.1667(17) 4_565 ?
O1 C25 1.252(3) . ?
O2 C25 1.278(3) . ?
O3 C26 1.243(3) . ?
O4 C26 1.274(3) . ?
O5 C27 1.235(3) . ?
O6 C27 1.305(3) . ?
O7 C34 1.255(3) . ?
O8 C34 1.261(3) . ?
O9 C35 1.264(3) . ?
O10 C35 1.265(3) . ?
O11 C36 1.270(3) . ?
O12 C36 1.256(3) . ?
O13 H2 0.8473 . ?
O13 H1 0.856(9) . ?
O14 H3 0.9600 . ?
O14 H4 0.9600 . ?
O15 H5 0.852(10) . ?
O15 H6 0.850(10) . ?
N1 C1 1.336(3) . ?
N1 C2 1.342(3) . ?
N2 C3 1.329(3) . ?
N2 C2 1.351(3) . ?
N3 C3 1.331(3) . ?
N3 C1 1.346(3) . ?
N4 C7 1.338(3) . ?
N4 C6 1.343(3) . ?
N5 C12 1.340(3) . ?
N5 C11 1.345(3) . ?
N6 C16 1.337(3) . ?
N6 C17 1.341(3) . ?
C1 C4 1.486(3) . ?
C2 C9 1.478(3) . ?
C3 C14 1.489(3) . ?
C4 C8 1.382(3) . ?
C4 C5 1.389(3) . ?
C5 C6 1.374(3) . ?
C5 H5B 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.390(3) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C13 1.387(3) . ?
C9 C10 1.394(3) . ?
C10 C11 1.368(3) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.376(3) . ?
C12 H12A 0.9300 . ?
C13 H13B 0.9300 . ?
C14 C18 1.390(3) . ?
C14 C15 1.394(3) . ?
C15 C16 1.384(3) . ?
C15 H15B 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.374(3) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.392(3) . ?
C19 C24 1.392(3) . ?
C19 C25 1.499(3) . ?
C20 C21 1.396(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.385(3) . ?
C21 C26 1.503(3) . ?
C22 C23 1.396(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.397(3) . ?
C23 C27 1.496(3) . ?
C24 H24A 0.9300 . ?
C28 C29 1.397(3) . ?
C28 C33 1.403(3) . ?
C28 C34 1.506(3) . ?
C29 C30 1.389(3) . ?
C29 H29A 0.9300 . ?
C30 C31 1.387(3) . ?
C30 C35 1.499(3) . ?
C31 C32 1.383(3) . ?
C31 H31A 0.9300 . ?
C32 C33 1.401(3) . ?
C32 C36 1.509(3) . ?
C33 H33A 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 O14 90.51(8) . . ?
O8 Co1 O13 86.43(9) . . ?
O14 Co1 O13 174.20(11) . . ?
O8 Co1 O1 163.82(7) . . ?
O14 Co1 O1 88.43(7) . . ?
O13 Co1 O1 93.14(8) . . ?
O8 Co1 N6 99.71(8) . . ?
O14 Co1 N6 99.42(10) . . ?
O13 Co1 N6 85.96(11) . . ?
O1 Co1 N6 96.39(7) . . ?
O4 Co2 O9 90.85(8) 1_454 . ?
O4 Co2 O7 86.98(8) 1_454 4_465 ?
O9 Co2 O7 176.99(7) . 4_465 ?
O4 Co2 N4 105.73(8) 1_454 3_656 ?
O9 Co2 N4 89.18(7) . 3_656 ?
O7 Co2 N4 89.40(7) 4_465 3_656 ?
O4 Co2 O2 157.18(7) 1_454 4_465 ?
O9 Co2 O2 91.08(7) . 4_465 ?
O7 Co2 O2 91.73(7) 4_465 4_465 ?
N4 Co2 O2 97.03(8) 3_656 4_465 ?
O11 Co3 O12 98.50(7) 3_766 . ?
O11 Co3 O6 92.70(7) 3_766 2_856 ?
O12 Co3 O6 168.79(6) . 2_856 ?
O11 Co3 N5 87.76(7) 3_766 4_666 ?
O12 Co3 N5 87.34(7) . 4_666 ?
O6 Co3 N5 93.60(7) 2_856 4_666 ?
O11 Co3 O15 90.42(7) 3_766 . ?
O12 Co3 O15 91.36(7) . . ?
O6 Co3 O15 88.07(7) 2_856 . ?
N5 Co3 O15 177.59(8) 4_666 . ?
O11 Co3 O6 169.18(6) 3_766 4_565 ?
O12 Co3 O6 92.32(7) . 4_565 ?
O6 Co3 O6 76.49(7) 2_856 4_565 ?
N5 Co3 O6 92.38(7) 4_666 4_565 ?
O15 Co3 O6 89.70(7) . 4_565 ?
C25 O1 Co1 98.15(14) . . ?
C25 O2 Co2 128.57(17) . 4_666 ?
C26 O4 Co2 122.33(16) . 1_656 ?
C27 O6 Co3 121.78(14) . 2_846 ?
C27 O6 Co3 121.23(14) . 4_566 ?
Co3 O6 Co3 103.52(7) 2_846 4_566 ?
C34 O7 Co2 136.59(15) . 4_666 ?
C34 O8 Co1 123.50(15) . . ?
C35 O9 Co2 125.01(15) . . ?
C36 O11 Co3 139.00(14) . 3_766 ?
C36 O12 Co3 123.07(14) . . ?
Co1 O13 H2 91.6 . . ?
Co1 O13 H1 131(2) . . ?
H2 O13 H1 113.5 . . ?
Co1 O14 H3 110.4 . . ?
Co1 O14 H4 106.5 . . ?
H3 O14 H4 110.5 . . ?
Co3 O15 H5 105(2) . . ?
Co3 O15 H6 96(2) . . ?
H5 O15 H6 113.8(17) . . ?
C1 N1 C2 114.9(2) . . ?
C3 N2 C2 114.8(2) . . ?
C3 N3 C1 115.0(2) . . ?
C7 N4 C6 117.1(2) . . ?
C7 N4 Co2 122.95(16) . 3_656 ?
C6 N4 Co2 119.70(16) . 3_656 ?
C12 N5 C11 116.6(2) . . ?
C12 N5 Co3 121.30(15) . 4_465 ?
C11 N5 Co3 122.06(15) . 4_465 ?
C16 N6 C17 117.5(2) . . ?
C16 N6 Co1 123.98(16) . . ?
C17 N6 Co1 117.20(17) . . ?
N1 C1 N3 124.9(2) . . ?
N1 C1 C4 118.6(2) . . ?
N3 C1 C4 116.5(2) . . ?
N1 C2 N2 124.8(2) . . ?
N1 C2 C9 119.1(2) . . ?
N2 C2 C9 116.1(2) . . ?
N2 C3 N3 125.6(2) . . ?
N2 C3 C14 117.1(2) . . ?
N3 C3 C14 117.2(2) . . ?
C8 C4 C5 117.8(2) . . ?
C8 C4 C1 122.2(2) . . ?
C5 C4 C1 120.0(2) . . ?
C6 C5 C4 119.4(2) . . ?
C6 C5 H5B 120.3 . . ?
C4 C5 H5B 120.3 . . ?
N4 C6 C5 123.4(2) . . ?
N4 C6 H6A 118.3 . . ?
C5 C6 H6A 118.3 . . ?
N4 C7 C8 123.1(2) . . ?
N4 C7 H7A 118.5 . . ?
C8 C7 H7A 118.5 . . ?
C4 C8 C7 119.3(2) . . ?
C4 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
C13 C9 C10 117.7(2) . . ?
C13 C9 C2 119.5(2) . . ?
C10 C9 C2 122.8(2) . . ?
C11 C10 C9 118.9(2) . . ?
C11 C10 H10A 120.6 . . ?
C9 C10 H10A 120.6 . . ?
N5 C11 C10 123.9(2) . . ?
N5 C11 H11A 118.0 . . ?
C10 C11 H11A 118.0 . . ?
N5 C12 C13 123.4(2) . . ?
N5 C12 H12A 118.3 . . ?
C13 C12 H12A 118.3 . . ?
C12 C13 C9 119.3(2) . . ?
C12 C13 H13B 120.3 . . ?
C9 C13 H13B 120.3 . . ?
C18 C14 C15 118.4(2) . . ?
C18 C14 C3 120.6(2) . . ?
C15 C14 C3 121.0(2) . . ?
C16 C15 C14 118.4(2) . . ?
C16 C15 H15B 120.8 . . ?
C14 C15 H15B 120.8 . . ?
N6 C16 C15 123.4(2) . . ?
N6 C16 H16A 118.3 . . ?
C15 C16 H16A 118.3 . . ?
N6 C17 C18 123.3(2) . . ?
N6 C17 H17A 118.3 . . ?
C18 C17 H17A 118.3 . . ?
C17 C18 C14 118.9(2) . . ?
C17 C18 H18A 120.5 . . ?
C14 C18 H18A 120.5 . . ?
C20 C19 C24 119.7(2) . . ?
C20 C19 C25 120.6(2) . . ?
C24 C19 C25 119.60(19) . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 C26 119.9(2) . . ?
C20 C21 C26 120.0(2) . . ?
C21 C22 C23 120.4(2) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C22 C23 C24 119.23(19) . . ?
C22 C23 C27 118.60(19) . . ?
C24 C23 C27 122.06(19) . . ?
C19 C24 C23 120.49(19) . . ?
C19 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
O1 C25 O2 120.6(2) . . ?
O1 C25 C19 119.4(2) . . ?
O2 C25 C19 120.0(2) . . ?
O3 C26 O4 124.7(2) . . ?
O3 C26 C21 118.1(2) . . ?
O4 C26 C21 117.2(2) . . ?
O5 C27 O6 123.7(2) . . ?
O5 C27 C23 120.3(2) . . ?
O6 C27 C23 115.96(19) . . ?
C29 C28 C33 119.59(19) . . ?
C29 C28 C34 119.00(19) . . ?
C33 C28 C34 121.40(19) . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C31 C30 C29 119.4(2) . . ?
C31 C30 C35 117.54(18) . . ?
C29 C30 C35 122.99(19) . . ?
C32 C31 C30 121.71(19) . . ?
C32 C31 H31A 119.1 . . ?
C30 C31 H31A 119.1 . . ?
C31 C32 C33 118.88(19) . . ?
C31 C32 C36 116.91(18) . . ?
C33 C32 C36 124.20(19) . . ?
C32 C33 C28 120.17(19) . . ?
C32 C33 H33A 119.9 . . ?
C28 C33 H33A 119.9 . . ?
O7 C34 O8 125.3(2) . . ?
O7 C34 C28 117.92(19) . . ?
O8 C34 C28 116.76(19) . . ?
O9 C35 O10 124.3(2) . . ?
O9 C35 C30 119.23(19) . . ?
O10 C35 C30 116.47(19) . . ?
O12 C36 O11 124.60(19) . . ?
O12 C36 C32 119.00(18) . . ?
O11 C36 C32 116.33(19) . . ?

_refine_diff_density_max         1.204
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.084



