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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2215170'
loop_
_audit_author_name
_audit_author_address
'Guoping Yong'
; University of Science and Technology of China
China
;
_audit_update_record             
;
2022-10-25 deposited with the CCDC.	2022-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H20 Cl2 Co N8 O4'
_chemical_formula_weight         758.43

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      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                   8.2636(17)
_cell_length_b                   13.032(3)
_cell_length_c                   14.403(3)
_cell_angle_alpha                83.04(3)
_cell_angle_beta                 83.82(3)
_cell_angle_gamma                89.68(3)
_cell_volume                     1530.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5936
_cell_measurement_theta_min      4.9251
_cell_measurement_theta_max      72.7805

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             770
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    0.794
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8920
_diffrn_reflns_av_unetI/netI     0.1199
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.996
_diffrn_reflns_theta_max         26.151
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             6125
_reflns_number_gt                3733
_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       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1899P)²+10.5859P] 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         5773
_refine_ls_number_parameters     463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1697
_refine_ls_R_factor_gt           0.1306
_refine_ls_wR_factor_ref         0.3813
_refine_ls_wR_factor_gt          0.3517
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_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 0.0000 0.5000 0.0000 0.0363(6) Uani 1 2 d S . P . .
Co2 Co 0.5000 0.0000 0.0000 0.0346(5) Uani 1 2 d S . P . .
Cl1 Cl 0.6113(4) 0.6008(2) -0.3941(3) 0.0544(9) Uani 1 1 d . . . . .
Cl2 Cl -0.1123(4) 0.1305(2) 0.3821(3) 0.0527(8) Uani 1 1 d . . . . .
O3 O 0.2750(9) -0.0569(5) 0.0359(5) 0.0316(15) Uani 1 1 d . . . . .
N7 N 0.4279(9) 0.0662(6) 0.1362(6) 0.0256(17) Uani 1 1 d . . . . .
C14 C 0.2816(12) 0.3382(7) -0.1410(7) 0.027(2) Uani 1 1 d . . . . .
C28 C 0.4888(11) 0.1386(7) 0.1836(7) 0.0267(19) Uani 1 1 d . . . . .
N4 N 0.4062(10) 0.1479(6) -0.0691(6) 0.0277(17) Uani 1 1 d . . . . .
N2 N 0.2020(12) 0.6220(6) -0.4998(6) 0.037(2) Uani 1 1 d . . . . .
N3 N 0.0782(9) 0.4727(5) -0.1479(5) 0.0232(16) Uani 1 1 d . . . . .
C18 C 0.4433(12) 0.3257(8) -0.1314(8) 0.033(2) Uani 1 1 d . . . . .
H18A H 0.5144 0.3814 -0.1489 0.039 Uiso 1 1 calc R U . . .
N6 N 0.2946(12) 0.1198(6) 0.4902(6) 0.037(2) Uani 1 1 d . . . . .
C31 C 0.2093(13) -0.0546(7) 0.1190(8) 0.032(2) Uani 1 1 d . . . . .
N5 N 0.0312(14) 0.1271(7) 0.5401(8) 0.048(3) Uani 1 1 d . . . . .
C7 C 0.2886(14) 0.5942(8) -0.4220(7) 0.034(2) Uani 1 1 d . . . . .
C29 C 0.2894(11) 0.0167(7) 0.1778(7) 0.0255(19) Uani 1 1 d . . . . .
C9 C 0.0698(13) 0.5917(8) -0.2894(8) 0.034(2) Uani 1 1 d . . . . .
H9A H 0.0152 0.6441 -0.3228 0.040 Uiso 1 1 calc R U . . .
C19 C 0.0503(14) 0.1231(8) 0.4478(9) 0.043(3) Uani 1 1 d . . . . .
C32 C 0.6189(12) 0.2101(7) 0.1307(7) 0.027(2) Uani 1 1 d . . . . .
O4 O 0.0882(11) -0.1035(8) 0.1569(6) 0.060(3) Uani 1 1 d . . . . .
C11 C 0.2127(12) 0.4331(7) -0.1887(7) 0.027(2) Uani 1 1 d . . . . .
C10 C 0.0050(12) 0.5504(7) -0.1987(7) 0.028(2) Uani 1 1 d . . . . .
C25 C 0.2120(13) 0.1177(8) 0.4114(7) 0.033(2) Uani 1 1 d . . . . .
C1 C 0.4493(14) 0.6120(8) -0.4592(9) 0.040(3) Uani 1 1 d . . . . .
C26 C 0.2866(13) 0.1036(7) 0.3163(7) 0.030(2) Uani 1 1 d . . . . .
C16 C 0.2470(13) 0.1579(8) -0.0779(8) 0.033(2) Uani 1 1 d . . . . .
H16A H 0.1788 0.1008 -0.0599 0.040 Uiso 1 1 calc R U . . .
C27 C 0.4245(12) 0.1570(8) 0.2717(8) 0.034(2) Uani 1 1 d . . . . .
H27A H 0.4735 0.2056 0.3020 0.041 Uiso 1 1 calc R U . . .
C36 C 0.5672(13) 0.3083(8) 0.0999(9) 0.039(3) Uani 1 1 d . . . . .
H36A H 0.4579 0.3258 0.1088 0.046 Uiso 1 1 calc R U . . .
C17 C 0.5035(12) 0.2302(7) -0.0955(8) 0.030(2) Uani 1 1 d . . . . .
H17A H 0.6143 0.2237 -0.0899 0.036 Uiso 1 1 calc R U . . .
C24 C 0.4615(17) 0.1160(8) 0.5005(9) 0.046(3) Uani 1 1 d . . . . .
H24A H 0.5369 0.1147 0.4478 0.056 Uiso 1 1 calc R U . . .
C30 C 0.2185(12) 0.0318(7) 0.2662(7) 0.030(2) Uani 1 1 d . . . . .
H30A H 0.1257 -0.0056 0.2926 0.036 Uiso 1 1 calc R U . . .
C33 C 0.7820(13) 0.1886(8) 0.1171(8) 0.035(2) Uani 1 1 d . . . . .
H33A H 0.8208 0.1233 0.1371 0.042 Uiso 1 1 calc R U . . .
C20 C 0.1808(18) 0.1261(9) 0.5675(9) 0.047(3) Uani 1 1 d . . . . .
C8 C 0.2153(12) 0.5544(7) -0.3294(8) 0.029(2) Uani 1 1 d . . . . .
C15 C 0.1801(13) 0.2518(8) -0.1134(7) 0.033(2) Uani 1 1 d . . . . .
H15A H 0.0690 0.2566 -0.1186 0.039 Uiso 1 1 calc R U . . .
C6 C 0.0402(18) 0.6185(9) -0.5099(9) 0.048(3) Uani 1 1 d . . . . .
H6A H -0.0341 0.5965 -0.4583 0.058 Uiso 1 1 calc R U . . .
N1 N 0.4680(15) 0.6474(8) -0.5513(8) 0.053(3) Uani 1 1 d . . . . .
C2 C 0.3175(19) 0.6531(9) -0.5768(8) 0.049(3) Uani 1 1 d . . . . .
C12 C 0.2862(12) 0.4730(8) -0.2768(7) 0.030(2) Uani 1 1 d . . . . .
H12A H 0.3835 0.4452 -0.3008 0.036 Uiso 1 1 calc R U . . .
C23 C 0.513(2) 0.1143(10) 0.5850(10) 0.060(4) Uani 1 1 d . . . . .
H23A H 0.6229 0.1103 0.5924 0.072 Uiso 1 1 calc R U . . .
C5 C -0.012(2) 0.6469(10) -0.5944(11) 0.065(4) Uani 1 1 d . . . . .
H5A H -0.1226 0.6422 -0.6014 0.079 Uiso 1 1 calc R U . . .
C21 C 0.227(2) 0.1224(10) 0.6551(10) 0.066(5) Uani 1 1 d . . . . .
H21A H 0.1497 0.1224 0.7072 0.079 Uiso 1 1 calc R U . . .
C3 C 0.264(3) 0.6827(11) -0.6645(10) 0.077(6) Uani 1 1 d . . . . .
H3A H 0.3385 0.7015 -0.7169 0.092 Uiso 1 1 calc R U . . .
C22 C 0.393(2) 0.1186(11) 0.6654(11) 0.068(4) Uani 1 1 d . . . . .
H22A H 0.4273 0.1189 0.7248 0.082 Uiso 1 1 calc R U . . .
C4 C 0.099(3) 0.6839(14) -0.6728(11) 0.084(6) Uani 1 1 d . . . . .
H4A H 0.0608 0.7089 -0.7296 0.101 Uiso 1 1 calc R U . . .
O2 O -0.2296(12) 0.6494(10) -0.2058(7) 0.078(4) Uani 1 1 d . . . . .
C13 C -0.1475(13) 0.5962(9) -0.1545(8) 0.037(2) Uani 1 1 d . . . . .
C34 C 0.8884(14) 0.2667(8) 0.0727(8) 0.037(2) Uani 1 1 d . . . . .
H34A H 0.9986 0.2514 0.0637 0.045 Uiso 1 1 calc R U . . .
C35 C 0.6842(14) 0.3807(8) 0.0548(9) 0.039(3) Uani 1 1 d . . . . .
H35A H 0.6485 0.4459 0.0323 0.047 Uiso 1 1 calc R U . . .
O1 O -0.1780(8) 0.5729(5) -0.0653(5) 0.0334(16) Uani 1 1 d . . . . .
N8 N 0.8414(10) 0.3619(6) 0.0424(6) 0.0306(19) 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 O1 2.004(7) . ?
Co1 O1 2.004(7) 2_565 ?
Co1 N8 2.218(7) 2_665 ?
Co1 N8 2.218(7) 1_455 ?
Co1 N3 2.229(8) 2_565 ?
Co1 N3 2.229(8) . ?
Co2 O3 1.998(7) 2_655 ?
Co2 O3 1.998(7) . ?
Co2 N4 2.234(8) . ?
Co2 N4 2.234(8) 2_655 ?
Co2 N7 2.258(8) 2_655 ?
Co2 N7 2.258(8) . ?
Cl1 C1 1.711(13) . ?
Cl2 C19 1.721(14) . ?
O3 C31 1.264(13) . ?
N7 C28 1.359(12) . ?
N7 C29 1.361(11) . ?
C14 C18 1.365(14) . ?
C14 C15 1.400(14) . ?
C14 C11 1.482(13) . ?
C28 C27 1.369(15) . ?
C28 C32 1.506(12) . ?
N4 C17 1.336(12) . ?
N4 C16 1.339(13) . ?
N2 C6 1.362(17) . ?
N2 C7 1.404(14) . ?
N2 C2 1.405(15) . ?
N3 C11 1.332(12) . ?
N3 C10 1.354(12) . ?
C18 C17 1.399(14) . ?
N6 C20 1.388(15) . ?
N6 C25 1.389(15) . ?
N6 C24 1.403(17) . ?
C31 O4 1.228(13) . ?
C31 C29 1.529(13) . ?
N5 C19 1.329(16) . ?
N5 C20 1.337(18) . ?
C7 C1 1.387(15) . ?
C7 C8 1.441(14) . ?
C29 C30 1.379(14) . ?
C9 C8 1.388(14) . ?
C9 C10 1.402(14) . ?
C19 C25 1.386(15) . ?
C32 C33 1.373(15) . ?
C32 C36 1.383(15) . ?
C11 C12 1.388(13) . ?
C10 C13 1.504(14) . ?
C25 C26 1.472(14) . ?
C1 N1 1.344(16) . ?
C26 C27 1.392(13) . ?
C26 C30 1.404(14) . ?
C16 C15 1.403(14) . ?
C36 C35 1.404(14) . ?
C24 C23 1.329(19) . ?
C33 C34 1.396(14) . ?
C20 C21 1.35(2) . ?
C8 C12 1.391(14) . ?
C6 C5 1.345(19) . ?
N1 C2 1.333(19) . ?
C2 C3 1.39(2) . ?
C23 C22 1.44(2) . ?
C5 C4 1.41(3) . ?
C21 C22 1.40(2) . ?
C3 C4 1.38(3) . ?
O2 C13 1.211(14) . ?
C13 O1 1.281(13) . ?
C34 N8 1.334(14) . ?
C35 N8 1.318(14) . ?
N8 Co1 2.218(7) 1_655 ?

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 O1 180.0 . 2_565 ?
O1 Co1 N8 89.5(3) . 2_665 ?
O1 Co1 N8 90.5(3) 2_565 2_665 ?
O1 Co1 N8 90.5(3) . 1_455 ?
O1 Co1 N8 89.5(3) 2_565 1_455 ?
N8 Co1 N8 180.0 2_665 1_455 ?
O1 Co1 N3 100.2(3) . 2_565 ?
O1 Co1 N3 79.8(3) 2_565 2_565 ?
N8 Co1 N3 98.5(3) 2_665 2_565 ?
N8 Co1 N3 81.5(3) 1_455 2_565 ?
O1 Co1 N3 79.8(3) . . ?
O1 Co1 N3 100.2(3) 2_565 . ?
N8 Co1 N3 81.5(3) 2_665 . ?
N8 Co1 N3 98.5(3) 1_455 . ?
N3 Co1 N3 180.0 2_565 . ?
O3 Co2 O3 180.0(4) 2_655 . ?
O3 Co2 N4 88.0(3) 2_655 . ?
O3 Co2 N4 92.0(3) . . ?
O3 Co2 N4 92.0(3) 2_655 2_655 ?
O3 Co2 N4 88.0(3) . 2_655 ?
N4 Co2 N4 180.0 . 2_655 ?
O3 Co2 N7 78.1(3) 2_655 2_655 ?
O3 Co2 N7 101.8(3) . 2_655 ?
N4 Co2 N7 94.8(3) . 2_655 ?
N4 Co2 N7 85.2(3) 2_655 2_655 ?
O3 Co2 N7 101.9(3) 2_655 . ?
O3 Co2 N7 78.2(3) . . ?
N4 Co2 N7 85.3(3) . . ?
N4 Co2 N7 94.8(3) 2_655 . ?
N7 Co2 N7 180.0 2_655 . ?
C31 O3 Co2 119.2(6) . . ?
C28 N7 C29 116.3(8) . . ?
C28 N7 Co2 136.1(6) . . ?
C29 N7 Co2 107.5(6) . . ?
C18 C14 C15 117.1(9) . . ?
C18 C14 C11 123.7(9) . . ?
C15 C14 C11 118.8(9) . . ?
N7 C28 C27 123.1(8) . . ?
N7 C28 C32 117.2(8) . . ?
C27 C28 C32 119.1(8) . . ?
C17 N4 C16 118.7(8) . . ?
C17 N4 Co2 121.4(7) . . ?
C16 N4 Co2 119.8(6) . . ?
C6 N2 C7 131.8(10) . . ?
C6 N2 C2 121.3(11) . . ?
C7 N2 C2 106.9(10) . . ?
C11 N3 C10 117.5(8) . . ?
C11 N3 Co1 132.7(7) . . ?
C10 N3 Co1 102.8(6) . . ?
C14 C18 C17 120.9(9) . . ?
C20 N6 C25 108.3(10) . . ?
C20 N6 C24 120.6(11) . . ?
C25 N6 C24 131.1(9) . . ?
O4 C31 O3 126.7(10) . . ?
O4 C31 C29 117.1(10) . . ?
O3 C31 C29 116.2(8) . . ?
C19 N5 C20 106.4(10) . . ?
C1 C7 N2 103.0(9) . . ?
C1 C7 C8 132.4(11) . . ?
N2 C7 C8 124.6(10) . . ?
N7 C29 C30 123.2(8) . . ?
N7 C29 C31 116.2(8) . . ?
C30 C29 C31 120.5(8) . . ?
C8 C9 C10 120.0(10) . . ?
N5 C19 C25 113.2(12) . . ?
N5 C19 Cl2 121.9(9) . . ?
C25 C19 Cl2 124.9(10) . . ?
C33 C32 C36 118.6(9) . . ?
C33 C32 C28 125.9(9) . . ?
C36 C32 C28 115.3(9) . . ?
N3 C11 C12 123.0(9) . . ?
N3 C11 C14 118.7(8) . . ?
C12 C11 C14 118.2(9) . . ?
N3 C10 C9 122.2(9) . . ?
N3 C10 C13 118.6(9) . . ?
C9 C10 C13 119.1(9) . . ?
C19 C25 N6 102.9(10) . . ?
C19 C25 C26 131.2(11) . . ?
N6 C25 C26 125.8(10) . . ?
N1 C1 C7 114.1(11) . . ?
N1 C1 Cl1 121.5(9) . . ?
C7 C1 Cl1 124.2(9) . . ?
C27 C26 C30 116.5(9) . . ?
C27 C26 C25 123.9(9) . . ?
C30 C26 C25 119.5(9) . . ?
N4 C16 C15 122.0(9) . . ?
C28 C27 C26 120.7(9) . . ?
C32 C36 C35 118.2(10) . . ?
N4 C17 C18 121.8(9) . . ?
C23 C24 N6 120.3(13) . . ?
C29 C30 C26 119.8(9) . . ?
C32 C33 C34 118.5(10) . . ?
N5 C20 C21 129.4(14) . . ?
N5 C20 N6 109.3(11) . . ?
C21 C20 N6 121.1(14) . . ?
C9 C8 C12 116.7(9) . . ?
C9 C8 C7 122.6(10) . . ?
C12 C8 C7 120.7(9) . . ?
C14 C15 C16 119.5(10) . . ?
C5 C6 N2 120.2(14) . . ?
C2 N1 C1 105.0(10) . . ?
N1 C2 C3 130.2(14) . . ?
N1 C2 N2 110.9(11) . . ?
C3 C2 N2 118.9(15) . . ?
C11 C12 C8 120.4(9) . . ?
C24 C23 C22 118.7(16) . . ?
C6 C5 C4 120.5(17) . . ?
C20 C21 C22 118.3(14) . . ?
C4 C3 C2 119.2(16) . . ?
C21 C22 C23 121.0(14) . . ?
C3 C4 C5 119.8(15) . . ?
O2 C13 O1 126.8(10) . . ?
O2 C13 C10 117.6(10) . . ?
O1 C13 C10 115.6(9) . . ?
N8 C34 C33 124.0(10) . . ?
N8 C35 C36 124.0(10) . . ?
C13 O1 Co1 115.9(6) . . ?
C35 N8 C34 116.6(9) . . ?
C35 N8 Co1 115.3(7) . 1_655 ?
C34 N8 Co1 126.8(7) . 1_655 ?

_refine_diff_density_max         1.876
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.201

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2215171'
loop_
_audit_author_name
_audit_author_address
'Guoping Yong'
; University of Science and Technology of China
China
;
_audit_update_record             
;
2022-10-25 deposited with the CCDC.	2022-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H48 Cl4 Co3 N18 O20'
_chemical_formula_weight         1803.87

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.7689(3)
_cell_length_b                   14.4511(3)
_cell_length_c                   15.1302(5)
_cell_angle_alpha                85.962(2)
_cell_angle_beta                 88.842(2)
_cell_angle_gamma                82.075(2)
_cell_volume                     1894.17(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10129
_cell_measurement_theta_min      4.9306
_cell_measurement_theta_max      72.8315

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             915
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    7.120
_shelx_estimated_absorpt_T_min   0.305
_shelx_estimated_absorpt_T_max   0.362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_T_max  0.278
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(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, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13066
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.114
_diffrn_reflns_theta_max         73.032
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7554
_reflns_number_gt                6823
_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       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1391P)²+1.8333P] 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         7328
_refine_ls_number_parameters     535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.2055
_refine_ls_wR_factor_gt          0.2003
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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
Co2 Co 1.0000 0.5000 1.0000 0.0219(2) Uani 1 2 d S . P . .
Co1 Co 0.67094(6) 0.46529(4) 0.71206(3) 0.02637(18) Uani 1 1 d . . . . .
Cl1 Cl 1.21306(16) 0.81958(10) 0.69439(11) 0.0665(4) Uani 1 1 d . . . . .
Cl2 Cl 1.15342(14) 0.03593(10) 0.87960(11) 0.0676(4) Uani 1 1 d . . . . .
O2 O 0.9342(3) 0.58303(17) 0.88076(16) 0.0299(5) Uani 1 1 d . . . . .
O5 O 1.1167(3) 0.6071(2) 1.0314(2) 0.0340(6) Uani 1 1 d . . . . .
O1 O 0.7852(4) 0.4920(2) 0.82228(18) 0.0396(7) Uani 1 1 d . . . . .
O3 O 0.8808(3) 0.4117(2) 0.66150(19) 0.0366(6) Uani 1 1 d . . . . .
O6 O 0.4506(3) 0.5150(2) 0.7544(2) 0.0401(6) Uani 1 1 d . . . . .
N7 N 0.6969(3) 0.31930(19) 0.77239(19) 0.0247(6) Uani 1 1 d . . . . .
O9 O 1.2295(4) 0.7450(2) 0.9385(2) 0.0509(8) Uani 1 1 d G . . . .
H4 H 1.1647 0.7942 0.9306 0.076 Uiso 1 1 d G U . . .
H3 H 1.2484 0.7267 0.8868 0.076 Uiso 1 1 d G U . . .
N4 N 0.4376(4) 0.5852(2) 0.3980(2) 0.0296(6) Uani 1 1 d . . . . .
O4 O 1.0615(4) 0.2879(2) 0.6641(3) 0.0607(10) Uani 1 1 d . . . . .
N3 N 0.7247(4) 0.6092(2) 0.68041(19) 0.0275(6) Uani 1 1 d . . . . .
N8 N 0.2017(3) 0.4251(2) 0.9352(2) 0.0294(6) Uani 1 1 d . . . . .
N6 N 0.7465(4) -0.0355(2) 0.8711(3) 0.0430(8) Uani 1 1 d . . . . .
N1 N 1.0645(5) 0.9834(3) 0.6322(3) 0.0514(10) Uani 1 1 d . . . . .
N2 N 0.8223(5) 0.9526(2) 0.6190(2) 0.0427(8) Uani 1 1 d . . . . .
C28 C 0.8334(4) 0.2736(2) 0.7463(2) 0.0262(7) Uani 1 1 d . . . . .
C13 C 0.8494(4) 0.5641(2) 0.8216(2) 0.0267(7) Uani 1 1 d . . . . .
N9 N 0.4030(5) 0.5858(3) 0.7946(3) 0.0458(9) Uani 1 1 d . . . . .
C32 C 0.4643(4) 0.3241(2) 0.8640(2) 0.0280(7) Uani 1 1 d . . . . .
C29 C 0.6084(4) 0.2724(2) 0.8277(2) 0.0273(7) Uani 1 1 d . . . . .
N5 N 0.9848(5) -0.1021(3) 0.9091(3) 0.0543(10) Uani 1 1 d . . . . .
C31 C 0.9343(4) 0.3281(3) 0.6852(3) 0.0332(8) Uani 1 1 d . . . . .
C11 C 0.8198(4) 0.6335(2) 0.7416(2) 0.0274(7) Uani 1 1 d . . . . .
C26 C 0.7915(5) 0.1311(3) 0.8281(3) 0.0340(8) Uani 1 1 d . . . . .
C27 C 0.8838(4) 0.1813(3) 0.7724(3) 0.0324(8) Uani 1 1 d . . . . .
H27A H 0.9789 0.1528 0.7530 0.039 Uiso 1 1 calc R U . . .
C10 C 0.6924(4) 0.6696(3) 0.6099(2) 0.0304(7) Uani 1 1 d . . . . .
C7 C 0.9094(6) 0.8696(3) 0.6520(3) 0.0401(9) Uani 1 1 d . . . . .
C14 C 0.5986(4) 0.6423(2) 0.5376(2) 0.0293(7) Uani 1 1 d . . . . .
C18 C 0.6634(5) 0.6364(3) 0.4535(3) 0.0376(9) Uani 1 1 d . . . . .
H18A H 0.7617 0.6519 0.4422 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3715(4) 0.5958(3) 0.4783(2) 0.0310(7) Uani 1 1 d . . . . .
H16A H 0.2700 0.5847 0.4865 0.037 Uiso 1 1 calc R U . . .
C30 C 0.6513(5) 0.1790(3) 0.8567(3) 0.0364(8) Uani 1 1 d . . . . .
H30A H 0.5870 0.1485 0.8949 0.044 Uiso 1 1 calc R U . . .
C34 C 0.3405(4) 0.4277(3) 0.9677(3) 0.0349(8) Uani 1 1 d . . . . .
H34A H 0.3487 0.4629 1.0161 0.042 Uiso 1 1 calc R U . . .
C8 C 0.8481(5) 0.7796(3) 0.6625(3) 0.0359(8) Uani 1 1 d . . . . .
C9 C 0.7505(5) 0.7546(3) 0.5992(3) 0.0390(9) Uani 1 1 d . . . . .
H9A H 0.7241 0.7950 0.5496 0.047 Uiso 1 1 calc R U . . .
C17 C 0.5804(5) 0.6072(3) 0.3868(3) 0.0382(9) Uani 1 1 d . . . . .
H17A H 0.6260 0.6025 0.3309 0.046 Uiso 1 1 calc R U . . .
C12 C 0.8838(5) 0.7156(3) 0.7352(2) 0.0326(8) Uani 1 1 d . . . . .
H12A H 0.9499 0.7284 0.7787 0.039 Uiso 1 1 calc R U . . .
C36 C 0.3203(5) 0.3180(3) 0.8316(3) 0.0384(9) Uani 1 1 d . . . . .
H36A H 0.3089 0.2798 0.7860 0.046 Uiso 1 1 calc R U . . .
C33 C 0.4734(4) 0.3802(3) 0.9329(3) 0.0362(8) Uani 1 1 d . . . . .
H33A H 0.5687 0.3862 0.9560 0.043 Uiso 1 1 calc R U . . .
C2 C 0.9225(7) 1.0188(3) 0.6077(3) 0.0475(11) Uani 1 1 d . . . . .
C20 C 0.8435(5) 0.0335(3) 0.8566(3) 0.0410(9) Uani 1 1 d . . . . .
C15 C 0.4484(4) 0.6228(3) 0.5493(2) 0.0312(7) Uani 1 1 d . . . . .
H15A H 0.4000 0.6278 0.6044 0.037 Uiso 1 1 calc R U . . .
C25 C 0.8372(6) -0.1163(3) 0.9036(3) 0.0490(11) Uani 1 1 d . . . . .
C35 C 0.1924(4) 0.3702(3) 0.8687(3) 0.0393(9) Uani 1 1 d . . . . .
H35A H 0.0958 0.3665 0.8460 0.047 Uiso 1 1 calc R U . . .
C1 C 1.0532(6) 0.8936(3) 0.6596(3) 0.0453(10) Uani 1 1 d . . . . .
C24 C 0.7686(8) -0.1971(3) 0.9248(4) 0.0626(15) Uani 1 1 d . . . . .
H24A H 0.8264 -0.2514 0.9491 0.075 Uiso 1 1 calc R U . . .
C19 C 0.9865(6) -0.0125(3) 0.8803(3) 0.0474(11) Uani 1 1 d . . . . .
C3 C 0.8650(9) 1.1108(3) 0.5737(4) 0.0633(15) Uani 1 1 d . . . . .
H3A H 0.9312 1.1552 0.5617 0.076 Uiso 1 1 calc R U . . .
C6 C 0.6680(7) 0.9761(4) 0.6057(4) 0.0574(13) Uani 1 1 d . . . . .
H6A H 0.6014 0.9317 0.6169 0.069 Uiso 1 1 calc R U . . .
C21 C 0.5946(6) -0.0349(3) 0.8528(4) 0.0603(14) Uani 1 1 d . . . . .
H21A H 0.5369 0.0190 0.8277 0.072 Uiso 1 1 calc R U . . .
O7 O 0.2698(8) 0.6185(5) 0.7886(5) 0.122(2) Uani 1 1 d . . . . .
C23 C 0.6176(8) -0.1948(4) 0.9093(5) 0.0701(17) Uani 1 1 d . . . . .
H23A H 0.5708 -0.2479 0.9238 0.084 Uiso 1 1 calc R U . . .
O8 O 0.4842(8) 0.6214(5) 0.8407(5) 0.119(2) Uani 1 1 d . . . . .
C4 C 0.7137(10) 1.1322(4) 0.5593(5) 0.0772(19) Uani 1 1 d . . . . .
H4A H 0.6745 1.1925 0.5379 0.093 Uiso 1 1 calc R U . . .
C5 C 0.6130(9) 1.0648(4) 0.5759(5) 0.0736(17) Uani 1 1 d . . . . .
H5A H 0.5080 1.0814 0.5664 0.088 Uiso 1 1 calc R U . . .
C22 C 0.5287(7) -0.1131(4) 0.8714(5) 0.0707(17) Uani 1 1 d . . . . .
H22A H 0.4252 -0.1133 0.8593 0.085 Uiso 1 1 calc R U . . .
H2 H 1.158(6) 0.590(4) 1.071(4) 0.034(13) Uiso 1 1 d . . . . .
H1 H 1.152(8) 0.654(5) 1.006(5) 0.07(2) Uiso 1 1 d . . . . .
O10 O 0.2585(8) 1.1314(5) 0.6118(5) 0.118(2) Uiso 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
Co2 O5 2.056(3) 2_767 ?
Co2 O5 2.056(3) . ?
Co2 O2 2.139(2) . ?
Co2 O2 2.139(2) 2_767 ?
Co2 N8 2.193(3) 2_667 ?
Co2 N8 2.193(3) 1_655 ?
Co1 O1 2.049(3) . ?
Co1 O3 2.050(3) . ?
Co1 O6 2.071(3) . ?
Co1 N4 2.154(3) 2_666 ?
Co1 N3 2.213(3) . ?
Co1 N7 2.223(3) . ?
Cl1 C1 1.710(5) . ?
Cl2 C19 1.706(5) . ?
O2 C13 1.244(4) . ?
O5 H2 0.72(6) . ?
O5 H1 0.84(8) . ?
O1 C13 1.250(4) . ?
O3 C31 1.264(5) . ?
O6 N9 1.245(5) . ?
N7 C29 1.342(4) . ?
N7 C28 1.350(4) . ?
O9 H4 0.8497 . ?
O9 H3 0.8504 . ?
N4 C17 1.338(5) . ?
N4 C16 1.344(5) . ?
N4 Co1 2.154(3) 2_666 ?
O4 C31 1.232(5) . ?
N3 C10 1.339(5) . ?
N3 C11 1.354(5) . ?
N8 C34 1.328(5) . ?
N8 C35 1.336(5) . ?
N8 Co2 2.193(3) 1_455 ?
N6 C21 1.365(7) . ?
N6 C25 1.385(6) . ?
N6 C20 1.400(6) . ?
N1 C2 1.328(7) . ?
N1 C1 1.351(6) . ?
N2 C6 1.364(7) . ?
N2 C2 1.385(6) . ?
N2 C7 1.396(6) . ?
C28 C27 1.378(5) . ?
C28 C31 1.522(5) . ?
C13 C11 1.519(5) . ?
N9 O8 1.195(7) . ?
N9 O7 1.202(7) . ?
C32 C33 1.376(6) . ?
C32 C36 1.379(5) . ?
C32 C29 1.493(5) . ?
C29 C30 1.392(5) . ?
N5 C25 1.343(7) . ?
N5 C19 1.339(6) . ?
C11 C12 1.378(5) . ?
C26 C27 1.393(5) . ?
C26 C30 1.401(5) . ?
C26 C20 1.458(5) . ?
C27 H27A 0.9300 . ?
C10 C9 1.392(5) . ?
C10 C14 1.489(5) . ?
C7 C1 1.362(7) . ?
C7 C8 1.471(5) . ?
C14 C18 1.386(5) . ?
C14 C15 1.390(5) . ?
C18 C17 1.379(6) . ?
C18 H18A 0.9300 . ?
C16 C15 1.387(5) . ?
C16 H16A 0.9300 . ?
C30 H30A 0.9300 . ?
C34 C33 1.383(5) . ?
C34 H34A 0.9300 . ?
C8 C9 1.395(6) . ?
C8 C12 1.398(5) . ?
C9 H9A 0.9300 . ?
C17 H17A 0.9300 . ?
C12 H12A 0.9300 . ?
C36 C35 1.393(5) . ?
C36 H36A 0.9300 . ?
C33 H33A 0.9300 . ?
C2 C3 1.419(7) . ?
C20 C19 1.377(6) . ?
C15 H15A 0.9300 . ?
C25 C24 1.400(7) . ?
C35 H35A 0.9300 . ?
C24 C23 1.344(10) . ?
C24 H24A 0.9300 . ?
C3 C4 1.339(10) . ?
C3 H3A 0.9300 . ?
C6 C5 1.356(8) . ?
C6 H6A 0.9300 . ?
C21 C22 1.348(7) . ?
C21 H21A 0.9300 . ?
C23 C22 1.414(9) . ?
C23 H23A 0.9300 . ?
C4 C5 1.409(10) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C22 H22A 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
O5 Co2 O5 180.0 2_767 . ?
O5 Co2 O2 93.35(11) 2_767 . ?
O5 Co2 O2 86.65(11) . . ?
O5 Co2 O2 86.65(11) 2_767 2_767 ?
O5 Co2 O2 93.35(11) . 2_767 ?
O2 Co2 O2 180.0 . 2_767 ?
O5 Co2 N8 93.19(12) 2_767 2_667 ?
O5 Co2 N8 86.81(12) . 2_667 ?
O2 Co2 N8 87.92(11) . 2_667 ?
O2 Co2 N8 92.08(11) 2_767 2_667 ?
O5 Co2 N8 86.81(12) 2_767 1_655 ?
O5 Co2 N8 93.19(12) . 1_655 ?
O2 Co2 N8 92.08(11) . 1_655 ?
O2 Co2 N8 87.92(11) 2_767 1_655 ?
N8 Co2 N8 180.0 2_667 1_655 ?
O1 Co1 O3 87.34(13) . . ?
O1 Co1 O6 97.36(13) . . ?
O3 Co1 O6 175.24(12) . . ?
O1 Co1 N4 171.15(12) . 2_666 ?
O3 Co1 N4 88.87(12) . 2_666 ?
O6 Co1 N4 86.37(12) . 2_666 ?
O1 Co1 N3 76.92(11) . . ?
O3 Co1 N3 90.13(11) . . ?
O6 Co1 N3 91.68(12) . . ?
N4 Co1 N3 111.10(11) 2_666 . ?
O1 Co1 N7 84.21(11) . . ?
O3 Co1 N7 78.75(11) . . ?
O6 Co1 N7 100.88(11) . . ?
N4 Co1 N7 87.21(11) 2_666 . ?
N3 Co1 N7 158.54(11) . . ?
C13 O2 Co2 127.3(2) . . ?
Co2 O5 H2 106(4) . . ?
Co2 O5 H1 140(5) . . ?
H2 O5 H1 111(6) . . ?
C13 O1 Co1 119.6(2) . . ?
C31 O3 Co1 118.1(2) . . ?
N9 O6 Co1 130.2(3) . . ?
C29 N7 C28 117.8(3) . . ?
C29 N7 Co1 133.2(2) . . ?
C28 N7 Co1 108.9(2) . . ?
H4 O9 H3 104.4 . . ?
C17 N4 C16 117.3(3) . . ?
C17 N4 Co1 118.5(3) . 2_666 ?
C16 N4 Co1 124.2(3) . 2_666 ?
C10 N3 C11 117.0(3) . . ?
C10 N3 Co1 131.8(2) . . ?
C11 N3 Co1 110.8(2) . . ?
C34 N8 C35 117.2(3) . . ?
C34 N8 Co2 119.0(3) . 1_455 ?
C35 N8 Co2 123.5(3) . 1_455 ?
C21 N6 C25 121.3(4) . . ?
C21 N6 C20 131.5(4) . . ?
C25 N6 C20 107.0(4) . . ?
C2 N1 C1 104.2(4) . . ?
C6 N2 C2 121.4(4) . . ?
C6 N2 C7 131.8(4) . . ?
C2 N2 C7 106.6(4) . . ?
N7 C28 C27 123.2(3) . . ?
N7 C28 C31 117.3(3) . . ?
C27 C28 C31 119.5(3) . . ?
O2 C13 O1 125.3(3) . . ?
O2 C13 C11 118.2(3) . . ?
O1 C13 C11 116.6(3) . . ?
O8 N9 O7 118.6(5) . . ?
O8 N9 O6 122.5(5) . . ?
O7 N9 O6 118.9(5) . . ?
C33 C32 C36 117.9(3) . . ?
C33 C32 C29 119.3(3) . . ?
C36 C32 C29 122.8(3) . . ?
N7 C29 C30 122.3(3) . . ?
N7 C29 C32 118.6(3) . . ?
C30 C29 C32 118.9(3) . . ?
C25 N5 C19 105.2(4) . . ?
O4 C31 O3 125.5(3) . . ?
O4 C31 C28 117.6(3) . . ?
O3 C31 C28 116.8(3) . . ?
N3 C11 C12 123.9(3) . . ?
N3 C11 C13 115.1(3) . . ?
C12 C11 C13 120.9(3) . . ?
C27 C26 C30 117.2(3) . . ?
C27 C26 C20 120.3(3) . . ?
C30 C26 C20 122.5(4) . . ?
C28 C27 C26 119.6(3) . . ?
C28 C27 H27A 120.2 . . ?
C26 C27 H27A 120.2 . . ?
N3 C10 C9 122.5(3) . . ?
N3 C10 C14 118.8(3) . . ?
C9 C10 C14 118.6(3) . . ?
C1 C7 N2 103.7(4) . . ?
C1 C7 C8 133.0(4) . . ?
N2 C7 C8 123.0(4) . . ?
C18 C14 C15 117.7(3) . . ?
C18 C14 C10 118.6(3) . . ?
C15 C14 C10 123.7(3) . . ?
C17 C18 C14 119.2(4) . . ?
C17 C18 H18A 120.4 . . ?
C14 C18 H18A 120.4 . . ?
N4 C16 C15 122.6(3) . . ?
N4 C16 H16A 118.7 . . ?
C15 C16 H16A 118.7 . . ?
C29 C30 C26 119.8(3) . . ?
C29 C30 H30A 120.1 . . ?
C26 C30 H30A 120.1 . . ?
N8 C34 C33 122.9(4) . . ?
N8 C34 H34A 118.5 . . ?
C33 C34 H34A 118.5 . . ?
C9 C8 C12 117.0(3) . . ?
C9 C8 C7 120.7(4) . . ?
C12 C8 C7 122.3(4) . . ?
C8 C9 C10 120.4(4) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
N4 C17 C18 123.5(4) . . ?
N4 C17 H17A 118.2 . . ?
C18 C17 H17A 118.2 . . ?
C11 C12 C8 119.2(3) . . ?
C11 C12 H12A 120.4 . . ?
C8 C12 H12A 120.4 . . ?
C32 C36 C35 118.8(4) . . ?
C32 C36 H36A 120.6 . . ?
C35 C36 H36A 120.6 . . ?
C32 C33 C34 119.9(4) . . ?
C32 C33 H33A 120.1 . . ?
C34 C33 H33A 120.1 . . ?
N1 C2 N2 111.6(4) . . ?
N1 C2 C3 129.4(5) . . ?
N2 C2 C3 119.0(5) . . ?
C19 C20 N6 103.7(4) . . ?
C19 C20 C26 131.7(4) . . ?
N6 C20 C26 124.5(4) . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15A 120.3 . . ?
C14 C15 H15A 120.3 . . ?
N5 C25 N6 110.7(4) . . ?
N5 C25 C24 130.2(5) . . ?
N6 C25 C24 119.1(5) . . ?
N8 C35 C36 123.3(4) . . ?
N8 C35 H35A 118.4 . . ?
C36 C35 H35A 118.4 . . ?
N1 C1 C7 114.0(4) . . ?
N1 C1 Cl1 120.3(4) . . ?
C7 C1 Cl1 125.7(3) . . ?
C23 C24 C25 118.8(5) . . ?
C23 C24 H24A 120.6 . . ?
C25 C24 H24A 120.6 . . ?
N5 C19 C20 113.4(5) . . ?
N5 C19 Cl2 120.5(4) . . ?
C20 C19 Cl2 126.0(4) . . ?
C4 C3 C2 118.7(5) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C5 C6 N2 119.2(6) . . ?
C5 C6 H6A 120.4 . . ?
N2 C6 H6A 120.4 . . ?
C22 C21 N6 119.6(5) . . ?
C22 C21 H21A 120.2 . . ?
N6 C21 H21A 120.2 . . ?
C24 C23 C22 121.2(5) . . ?
C24 C23 H23A 119.4 . . ?
C22 C23 H23A 119.4 . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C6 C5 C4 120.5(6) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C21 C22 C23 119.7(6) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C29 N7 C28 C27 1.2(5) . . . . ?
Co1 N7 C28 C27 -179.9(3) . . . . ?
C29 N7 C28 C31 -178.8(3) . . . . ?
Co1 N7 C28 C31 0.0(4) . . . . ?
Co2 O2 C13 O1 0.8(5) . . . . ?
Co2 O2 C13 C11 -179.2(2) . . . . ?
Co1 O1 C13 O2 -172.6(3) . . . . ?
Co1 O1 C13 C11 7.5(5) . . . . ?
Co1 O6 N9 O8 -25.1(7) . . . . ?
Co1 O6 N9 O7 156.5(5) . . . . ?
C28 N7 C29 C30 -1.5(5) . . . . ?
Co1 N7 C29 C30 -179.9(3) . . . . ?
C28 N7 C29 C32 174.3(3) . . . . ?
Co1 N7 C29 C32 -4.1(5) . . . . ?
C33 C32 C29 N7 -78.4(5) . . . . ?
C36 C32 C29 N7 101.9(4) . . . . ?
C33 C32 C29 C30 97.5(5) . . . . ?
C36 C32 C29 C30 -82.1(5) . . . . ?
Co1 O3 C31 O4 -176.1(4) . . . . ?
Co1 O3 C31 C28 2.6(5) . . . . ?
N7 C28 C31 O4 177.1(4) . . . . ?
C27 C28 C31 O4 -2.9(6) . . . . ?
N7 C28 C31 O3 -1.7(5) . . . . ?
C27 C28 C31 O3 178.3(4) . . . . ?
C10 N3 C11 C12 0.1(6) . . . . ?
Co1 N3 C11 C12 174.1(3) . . . . ?
C10 N3 C11 C13 178.3(3) . . . . ?
Co1 N3 C11 C13 -7.7(4) . . . . ?
O2 C13 C11 N3 -179.0(3) . . . . ?
O1 C13 C11 N3 0.9(5) . . . . ?
O2 C13 C11 C12 -0.7(5) . . . . ?
O1 C13 C11 C12 179.2(4) . . . . ?
N7 C28 C27 C26 0.2(6) . . . . ?
C31 C28 C27 C26 -179.7(4) . . . . ?
C30 C26 C27 C28 -1.5(6) . . . . ?
C20 C26 C27 C28 -179.8(4) . . . . ?
C11 N3 C10 C9 -1.1(6) . . . . ?
Co1 N3 C10 C9 -173.5(3) . . . . ?
C11 N3 C10 C14 175.1(3) . . . . ?
Co1 N3 C10 C14 2.7(5) . . . . ?
C6 N2 C7 C1 -172.6(5) . . . . ?
C2 N2 C7 C1 1.4(5) . . . . ?
C6 N2 C7 C8 13.7(8) . . . . ?
C2 N2 C7 C8 -172.3(4) . . . . ?
N3 C10 C14 C18 -118.9(4) . . . . ?
C9 C10 C14 C18 57.5(5) . . . . ?
N3 C10 C14 C15 61.5(5) . . . . ?
C9 C10 C14 C15 -122.1(4) . . . . ?
C15 C14 C18 C17 -3.2(6) . . . . ?
C10 C14 C18 C17 177.1(4) . . . . ?
C17 N4 C16 C15 -3.9(5) . . . . ?
Co1 N4 C16 C15 175.7(3) 2_666 . . . ?
N7 C29 C30 C26 0.2(6) . . . . ?
C32 C29 C30 C26 -175.6(4) . . . . ?
C27 C26 C30 C29 1.3(6) . . . . ?
C20 C26 C30 C29 179.5(4) . . . . ?
C35 N8 C34 C33 3.3(6) . . . . ?
Co2 N8 C34 C33 177.9(3) 1_455 . . . ?
C1 C7 C8 C9 -132.6(5) . . . . ?
N2 C7 C8 C9 39.1(7) . . . . ?
C1 C7 C8 C12 47.4(7) . . . . ?
N2 C7 C8 C12 -140.9(4) . . . . ?
C12 C8 C9 C10 0.3(7) . . . . ?
C7 C8 C9 C10 -179.7(4) . . . . ?
N3 C10 C9 C8 0.9(7) . . . . ?
C14 C10 C9 C8 -175.4(4) . . . . ?
C16 N4 C17 C18 2.5(6) . . . . ?
Co1 N4 C17 C18 -177.2(3) 2_666 . . . ?
C14 C18 C17 N4 1.1(7) . . . . ?
N3 C11 C12 C8 1.1(6) . . . . ?
C13 C11 C12 C8 -177.1(4) . . . . ?
C9 C8 C12 C11 -1.2(6) . . . . ?
C7 C8 C12 C11 178.8(4) . . . . ?
C33 C32 C36 C35 1.4(6) . . . . ?
C29 C32 C36 C35 -178.9(4) . . . . ?
C36 C32 C33 C34 0.4(6) . . . . ?
C29 C32 C33 C34 -179.3(4) . . . . ?
N8 C34 C33 C32 -2.9(7) . . . . ?
C1 N1 C2 N2 -0.2(5) . . . . ?
C1 N1 C2 C3 179.7(5) . . . . ?
C6 N2 C2 N1 173.9(5) . . . . ?
C7 N2 C2 N1 -0.8(5) . . . . ?
C6 N2 C2 C3 -5.9(7) . . . . ?
C7 N2 C2 C3 179.3(4) . . . . ?
C21 N6 C20 C19 -173.6(5) . . . . ?
C25 N6 C20 C19 1.2(5) . . . . ?
C21 N6 C20 C26 9.6(8) . . . . ?
C25 N6 C20 C26 -175.6(4) . . . . ?
C27 C26 C20 C19 38.5(8) . . . . ?
C30 C26 C20 C19 -139.7(5) . . . . ?
C27 C26 C20 N6 -145.7(4) . . . . ?
C30 C26 C20 N6 36.1(7) . . . . ?
N4 C16 C15 C14 1.8(6) . . . . ?
C18 C14 C15 C16 1.8(5) . . . . ?
C10 C14 C15 C16 -178.5(3) . . . . ?
C19 N5 C25 N6 0.2(6) . . . . ?
C19 N5 C25 C24 179.8(5) . . . . ?
C21 N6 C25 N5 174.5(5) . . . . ?
C20 N6 C25 N5 -0.9(5) . . . . ?
C21 N6 C25 C24 -5.1(7) . . . . ?
C20 N6 C25 C24 179.5(4) . . . . ?
C34 N8 C35 C36 -1.4(6) . . . . ?
Co2 N8 C35 C36 -175.7(3) 1_455 . . . ?
C32 C36 C35 N8 -1.0(7) . . . . ?
C2 N1 C1 C7 1.2(6) . . . . ?
C2 N1 C1 Cl1 178.0(3) . . . . ?
N2 C7 C1 N1 -1.6(5) . . . . ?
C8 C7 C1 N1 171.2(4) . . . . ?
N2 C7 C1 Cl1 -178.3(3) . . . . ?
C8 C7 C1 Cl1 -5.5(8) . . . . ?
N5 C25 C24 C23 -176.8(6) . . . . ?
N6 C25 C24 C23 2.7(8) . . . . ?
C25 N5 C19 C20 0.6(6) . . . . ?
C25 N5 C19 Cl2 178.0(4) . . . . ?
N6 C20 C19 N5 -1.1(6) . . . . ?
C26 C20 C19 N5 175.3(5) . . . . ?
N6 C20 C19 Cl2 -178.3(4) . . . . ?
C26 C20 C19 Cl2 -1.9(8) . . . . ?
N1 C2 C3 C4 -175.4(6) . . . . ?
N2 C2 C3 C4 4.4(8) . . . . ?
C2 N2 C6 C5 3.8(8) . . . . ?
C7 N2 C6 C5 177.1(5) . . . . ?
C25 N6 C21 C22 3.8(8) . . . . ?
C20 N6 C21 C22 177.9(6) . . . . ?
C25 C24 C23 C22 0.8(9) . . . . ?
C2 C3 C4 C5 -1.0(9) . . . . ?
N2 C6 C5 C4 -0.3(10) . . . . ?
C3 C4 C5 C6 -1.1(11) . . . . ?
N6 C21 C22 C23 -0.2(10) . . . . ?
C24 C23 C22 C21 -2.1(11) . . . . ?

_refine_diff_density_max         3.320
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2215172'
loop_
_audit_author_name
_audit_author_address
'Guoping Yong'
; University of Science and Technology of China
China
;
_audit_update_record             
;
2022-10-25 deposited with the CCDC.	2022-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H12 Cl Co N5 O6'
_chemical_formula_weight         488.71

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 '
_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                   19.52525(15)
_cell_length_b                   19.52525(15)
_cell_length_c                   28.0340(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9255.69(16)
_cell_formula_units_Z            18
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18237
_cell_measurement_theta_min      4.9617
_cell_measurement_theta_max      73.0534

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_F_000             4446
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    8.159
_shelx_estimated_absorpt_T_min   0.292
_shelx_estimated_absorpt_T_max   0.338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.244
_exptl_absorpt_correction_T_max  0.250
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(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, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21788
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.097
_diffrn_reflns_theta_max         69.954
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3911
_reflns_number_gt                3740
_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       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1052P)²+13.0345P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3882
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1447
_refine_ls_wR_factor_gt          0.1427
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_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 0.39000(2) 0.52765(2) 0.59339(2) 0.01713(18) Uani 1 1 d . . . . .
Cl1 Cl 0.21180(8) 0.16582(6) 0.73649(3) 0.0702(4) Uani 1 1 d . . . . .
O1 O 0.30969(11) 0.49852(10) 0.64742(6) 0.0237(4) Uani 1 1 d . . . . .
O2 O 0.21647(10) 0.40096(10) 0.69125(6) 0.0224(4) Uani 1 1 d . . . . .
O6 O 0.40731(12) 0.64294(11) 0.59838(8) 0.0328(5) Uani 1 1 d . . . . .
H2 H 0.4432 0.6739 0.5785 0.049 Uiso 1 1 d R U . . .
H1 H 0.4270 0.6630 0.6258 0.049 Uiso 1 1 d R U . . .
O3 O 0.30223(13) 0.49968(13) 0.53801(8) 0.0422(6) Uani 1 1 d . . . . .
N3 N 0.34155(12) 0.39969(12) 0.59955(7) 0.0193(4) Uani 1 1 d . . . . .
N4 N 0.52420(13) 0.42862(12) 0.46179(7) 0.0218(4) Uani 1 1 d . . . . .
N5 N 0.23445(14) 0.43783(14) 0.53872(9) 0.0313(5) Uani 1 1 d . . . . .
O5 O 0.18544(15) 0.43311(16) 0.56797(10) 0.0549(7) Uani 1 1 d . . . . .
C13 C 0.26885(14) 0.42727(14) 0.65976(8) 0.0187(5) Uani 1 1 d . . . . .
N2 N 0.22831(16) 0.09546(14) 0.61102(10) 0.0365(6) Uani 1 1 d . . . . .
C10 C 0.28640(14) 0.36889(14) 0.63457(9) 0.0194(5) Uani 1 1 d . . . . .
O4 O 0.21879(18) 0.38406(18) 0.51059(12) 0.0664(9) Uani 1 1 d . . . . .
C14 C 0.41707(15) 0.37864(14) 0.53713(9) 0.0224(5) Uani 1 1 d . . . . .
C11 C 0.35916(15) 0.34973(15) 0.57712(9) 0.0229(5) Uani 1 1 d . . . . .
C16 C 0.45580(15) 0.42838(15) 0.45813(9) 0.0232(5) Uani 1 1 d . . . . .
H16A H 0.4445 0.4451 0.4296 0.028 Uiso 1 1 calc R U . . .
C15 C 0.40103(15) 0.40445(16) 0.49464(9) 0.0256(5) Uani 1 1 d . . . . .
H15A H 0.3543 0.4056 0.4908 0.031 Uiso 1 1 calc R U . . .
C18 C 0.48641(17) 0.37511(17) 0.54050(10) 0.0284(6) Uani 1 1 d . . . . .
H18A H 0.4977 0.3558 0.5679 0.034 Uiso 1 1 calc R U . . .
C17 C 0.53792(17) 0.40084(17) 0.50237(10) 0.0278(6) Uani 1 1 d . . . . .
H17A H 0.5844 0.3989 0.5049 0.033 Uiso 1 1 calc R U . . .
C9 C 0.24824(16) 0.29038(15) 0.64766(9) 0.0247(5) Uani 1 1 d . . . . .
H9A H 0.2094 0.2718 0.6711 0.030 Uiso 1 1 calc R U . . .
C8 C 0.26869(17) 0.23872(15) 0.62523(10) 0.0262(5) Uani 1 1 d . . . . .
C12 C 0.32517(17) 0.27045(16) 0.58943(11) 0.0289(6) Uani 1 1 d . . . . .
H12A H 0.3404 0.2384 0.5736 0.035 Uiso 1 1 calc R U . . .
N1 N 0.1946(2) 0.04529(18) 0.68502(13) 0.0521(8) Uani 1 1 d . . . . .
C7 C 0.23439(18) 0.15620(16) 0.64015(11) 0.0310(6) Uani 1 1 d . . . . .
C1 C 0.2129(2) 0.12139(18) 0.68433(12) 0.0393(7) Uani 1 1 d . . . . .
C2 C 0.2041(2) 0.02967(19) 0.64006(15) 0.0472(9) Uani 1 1 d . . . . .
C6 C 0.2367(2) 0.0911(2) 0.56268(14) 0.0523(10) Uani 1 1 d . . . . .
H6A H 0.2491 0.1344 0.5432 0.063 Uiso 1 1 calc R U . . .
C3 C 0.1965(3) -0.0398(2) 0.6193(2) 0.0751(15) Uani 1 1 d . . . . .
H3A H 0.1835 -0.0836 0.6383 0.090 Uiso 1 1 calc R U . . .
C5 C 0.2267(3) 0.0227(3) 0.5437(2) 0.0774(15) Uani 1 1 d . . . . .
H5A H 0.2326 0.0193 0.5110 0.093 Uiso 1 1 calc R U . . .
C4 C 0.2076(4) -0.0430(3) 0.5727(2) 0.0886(19) Uani 1 1 d . . . . .
H4A H 0.2026 -0.0889 0.5594 0.106 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.
;
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.030 210.4 19.6
2 0.000 0.500 -0.156 210.4 19.6
3 0.500 0.500 0.041 210.4 20.0
4 0.500 0.000 -0.151 210.4 20.0
_platon_squeeze_details          
;
;


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0458(18) . ?
Co1 O6 2.1072(19) . ?
Co1 N4 2.121(2) 10_666 ?
Co1 O2 2.1240(18) 15_556 ?
Co1 O3 2.170(2) . ?
Co1 N3 2.192(2) . ?
Cl1 C1 1.706(3) . ?
O1 C13 1.258(3) . ?
O2 C13 1.250(3) . ?
O2 Co1 2.1240(18) 14_456 ?
O3 N5 1.270(3) . ?
N3 C11 1.342(3) . ?
N3 C10 1.356(3) . ?
N4 C16 1.337(3) . ?
N4 C17 1.344(4) . ?
N4 Co1 2.121(2) 10_666 ?
N5 O4 1.223(4) . ?
N5 O5 1.228(4) . ?
C13 C10 1.519(3) . ?
N2 C6 1.373(5) . ?
N2 C2 1.389(4) . ?
N2 C7 1.395(4) . ?
C10 C9 1.378(3) . ?
C14 C15 1.389(4) . ?
C14 C18 1.393(4) . ?
C14 C11 1.488(3) . ?
C11 C12 1.389(4) . ?
C16 C15 1.382(4) . ?
C18 C17 1.379(4) . ?
C9 C8 1.405(4) . ?
C8 C12 1.387(4) . ?
C8 C7 1.463(4) . ?
N1 C2 1.331(5) . ?
N1 C1 1.343(4) . ?
C7 C1 1.374(4) . ?
C2 C3 1.413(6) . ?
C6 C5 1.358(5) . ?
C3 C4 1.329(8) . ?
C5 C4 1.402(8) . ?

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 O6 86.51(8) . . ?
O1 Co1 N4 173.39(8) . 10_666 ?
O6 Co1 N4 86.89(8) . 10_666 ?
O1 Co1 O2 91.97(7) . 15_556 ?
O6 Co1 O2 94.17(8) . 15_556 ?
N4 Co1 O2 88.21(8) 10_666 15_556 ?
O1 Co1 O3 93.48(9) . . ?
O6 Co1 O3 90.06(9) . . ?
N4 Co1 O3 86.84(9) 10_666 . ?
O2 Co1 O3 173.30(9) 15_556 . ?
O1 Co1 N3 77.92(7) . . ?
O6 Co1 N3 163.70(8) . . ?
N4 Co1 N3 108.68(8) 10_666 . ?
O2 Co1 N3 91.17(7) 15_556 . ?
O3 Co1 N3 86.16(8) . . ?
C13 O1 Co1 119.03(15) . . ?
C13 O2 Co1 125.26(16) . 14_456 ?
N5 O3 Co1 122.99(17) . . ?
C11 N3 C10 116.9(2) . . ?
C11 N3 Co1 132.10(17) . . ?
C10 N3 Co1 110.92(15) . . ?
C16 N4 C17 117.6(2) . . ?
C16 N4 Co1 122.13(17) . 10_666 ?
C17 N4 Co1 120.22(18) . 10_666 ?
O4 N5 O5 121.0(3) . . ?
O4 N5 O3 120.0(3) . . ?
O5 N5 O3 119.0(3) . . ?
O2 C13 O1 125.8(2) . . ?
O2 C13 C10 117.7(2) . . ?
O1 C13 C10 116.5(2) . . ?
C6 N2 C2 121.1(3) . . ?
C6 N2 C7 131.9(3) . . ?
C2 N2 C7 106.8(3) . . ?
N3 C10 C9 123.7(2) . . ?
N3 C10 C13 115.5(2) . . ?
C9 C10 C13 120.8(2) . . ?
C15 C14 C18 118.5(2) . . ?
C15 C14 C11 121.1(2) . . ?
C18 C14 C11 120.2(2) . . ?
N3 C11 C12 122.7(2) . . ?
N3 C11 C14 120.0(2) . . ?
C12 C11 C14 117.3(2) . . ?
N4 C16 C15 123.2(2) . . ?
C16 C15 C14 118.8(2) . . ?
C17 C18 C14 118.6(3) . . ?
N4 C17 C18 123.2(2) . . ?
C10 C9 C8 119.3(2) . . ?
C12 C8 C9 116.8(2) . . ?
C12 C8 C7 121.5(2) . . ?
C9 C8 C7 121.6(2) . . ?
C8 C12 C11 120.5(2) . . ?
C2 N1 C1 104.4(3) . . ?
C1 C7 N2 103.4(3) . . ?
C1 C7 C8 131.4(3) . . ?
N2 C7 C8 124.5(3) . . ?
N1 C1 C7 114.0(3) . . ?
N1 C1 Cl1 119.1(3) . . ?
C7 C1 Cl1 126.8(2) . . ?
N1 C2 N2 111.4(3) . . ?
N1 C2 C3 130.6(4) . . ?
N2 C2 C3 118.0(4) . . ?
C5 C6 N2 119.0(4) . . ?
C4 C3 C2 120.6(4) . . ?
C6 C5 C4 120.9(5) . . ?
C3 C4 C5 120.1(4) . . ?

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
Co1 O3 N5 O4 -108.6(3) . . . . ?
Co1 O3 N5 O5 71.3(3) . . . . ?
Co1 O2 C13 O1 -10.1(4) 14_456 . . . ?
Co1 O2 C13 C10 168.60(15) 14_456 . . . ?
Co1 O1 C13 O2 -178.12(19) . . . . ?
Co1 O1 C13 C10 3.1(3) . . . . ?
C11 N3 C10 C9 -0.4(4) . . . . ?
Co1 N3 C10 C9 -177.4(2) . . . . ?
C11 N3 C10 C13 179.0(2) . . . . ?
Co1 N3 C10 C13 2.0(3) . . . . ?
O2 C13 C10 N3 177.7(2) . . . . ?
O1 C13 C10 N3 -3.5(3) . . . . ?
O2 C13 C10 C9 -2.9(4) . . . . ?
O1 C13 C10 C9 176.0(2) . . . . ?
C10 N3 C11 C12 -1.9(4) . . . . ?
Co1 N3 C11 C12 174.3(2) . . . . ?
C10 N3 C11 C14 177.9(2) . . . . ?
Co1 N3 C11 C14 -5.9(4) . . . . ?
C15 C14 C11 N3 -65.6(3) . . . . ?
C18 C14 C11 N3 118.9(3) . . . . ?
C15 C14 C11 C12 114.2(3) . . . . ?
C18 C14 C11 C12 -61.3(4) . . . . ?
C17 N4 C16 C15 3.0(4) . . . . ?
Co1 N4 C16 C15 -176.16(19) 10_666 . . . ?
N4 C16 C15 C14 -0.6(4) . . . . ?
C18 C14 C15 C16 -2.4(4) . . . . ?
C11 C14 C15 C16 -178.0(2) . . . . ?
C15 C14 C18 C17 3.0(4) . . . . ?
C11 C14 C18 C17 178.6(2) . . . . ?
C16 N4 C17 C18 -2.4(4) . . . . ?
Co1 N4 C17 C18 176.8(2) 10_666 . . . ?
C14 C18 C17 N4 -0.6(4) . . . . ?
N3 C10 C9 C8 2.5(4) . . . . ?
C13 C10 C9 C8 -176.9(2) . . . . ?
C10 C9 C8 C12 -2.3(4) . . . . ?
C10 C9 C8 C7 175.4(3) . . . . ?
C9 C8 C12 C11 0.2(4) . . . . ?
C7 C8 C12 C11 -177.5(3) . . . . ?
N3 C11 C12 C8 2.0(4) . . . . ?
C14 C11 C12 C8 -177.8(3) . . . . ?
C6 N2 C7 C1 175.1(4) . . . . ?
C2 N2 C7 C1 -0.2(4) . . . . ?
C6 N2 C7 C8 -13.7(6) . . . . ?
C2 N2 C7 C8 171.1(3) . . . . ?
C12 C8 C7 C1 142.2(4) . . . . ?
C9 C8 C7 C1 -35.4(5) . . . . ?
C12 C8 C7 N2 -26.5(5) . . . . ?
C9 C8 C7 N2 156.0(3) . . . . ?
C2 N1 C1 C7 -0.1(4) . . . . ?
C2 N1 C1 Cl1 -177.5(3) . . . . ?
N2 C7 C1 N1 0.2(4) . . . . ?
C8 C7 C1 N1 -170.2(3) . . . . ?
N2 C7 C1 Cl1 177.3(3) . . . . ?
C8 C7 C1 Cl1 6.9(6) . . . . ?
C1 N1 C2 N2 0.0(4) . . . . ?
C1 N1 C2 C3 177.3(5) . . . . ?
C6 N2 C2 N1 -175.7(3) . . . . ?
C7 N2 C2 N1 0.1(4) . . . . ?
C6 N2 C2 C3 6.6(6) . . . . ?
C7 N2 C2 C3 -177.6(4) . . . . ?
C2 N2 C6 C5 -4.8(6) . . . . ?
C7 N2 C6 C5 -179.5(4) . . . . ?
N1 C2 C3 C4 178.9(5) . . . . ?
N2 C2 C3 C4 -3.9(8) . . . . ?
N2 C6 C5 C4 0.3(8) . . . . ?
C2 C3 C4 C5 -0.3(9) . . . . ?
C6 C5 C4 C3 2.2(10) . . . . ?

_refine_diff_density_max         2.221
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.116

