# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_mzm1_02
_database_code_depnum_ccdc_archive 'CCDC 2212853'
loop_
_audit_author_name
_audit_author_address
'Roman Luboradzki'
;Institute of Physical Chemistry PAS
Poland
;
_audit_update_record             
;
2022-10-13 deposited with the CCDC.	2025-02-10 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         ?
_chemical_formula_sum            'C18 H27 Cl3 Cu1.50 N7'
_chemical_formula_weight         543.12

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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/c 1'
_space_group_name_Hall           '-I 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+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   13.5359(2)
_cell_length_b                   11.7557(2)
_cell_length_c                   29.3343(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.057(2)
_cell_angle_gamma                90
_cell_volume                     4581.14(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    23465
_cell_measurement_theta_min      2.3100
_cell_measurement_theta_max      29.8660

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             2228
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.775
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68645
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.01(10)
_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, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54406
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.313
_diffrn_reflns_theta_max         30.133
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6426
_reflns_number_gt                5642
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0292P)²+9.2715P] 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         6426
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0786
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
C1 C -0.19721(14) 0.05239(16) 0.21757(6) 0.0169(3) Uani 1 1 d . . . . .
H1A H -0.136304 0.100900 0.222564 0.020 Uiso 1 1 calc R U . . .
H1B H -0.236164 0.069812 0.242030 0.020 Uiso 1 1 calc R U . . .
C2 C -0.15140(13) -0.14099(17) 0.25555(7) 0.0195(4) Uani 1 1 d . . . . .
C3 C -0.12001(14) -0.24048(17) 0.23818(7) 0.0222(4) Uani 1 1 d . . . . .
H3 H -0.103129 -0.309181 0.254917 0.027 Uiso 1 1 calc R U . . .
C4 C -0.11754(14) -0.22183(17) 0.19129(7) 0.0210(4) Uani 1 1 d . . . . .
C5 C -0.16036(16) -0.10922(18) 0.30385(7) 0.0238(4) Uani 1 1 d . . . . .
H5A H -0.103087 -0.061397 0.317635 0.036 Uiso 1 1 calc R U . . .
H5B H -0.160754 -0.178290 0.322521 0.036 Uiso 1 1 calc R U . . .
H5C H -0.223137 -0.067110 0.303111 0.036 Uiso 1 1 calc R U . . .
C6 C -0.08975(18) -0.30338(18) 0.15692(8) 0.0289(5) Uani 1 1 d . . . . .
H6A H -0.143826 -0.306318 0.129441 0.043 Uiso 1 1 calc R U . . .
H6B H -0.079841 -0.379207 0.170927 0.043 Uiso 1 1 calc R U . . .
H6C H -0.027301 -0.278211 0.147792 0.043 Uiso 1 1 calc R U . . .
C7 C -0.25077(14) 0.19301(15) 0.15615(6) 0.0162(3) Uani 1 1 d . . . . .
H7A H -0.297772 0.242256 0.169205 0.019 Uiso 1 1 calc R U . . .
H7B H -0.181400 0.221460 0.166987 0.019 Uiso 1 1 calc R U . . .
C8 C -0.32034(14) 0.27485(16) 0.07583(7) 0.0185(4) Uani 1 1 d . . . . .
C9 C -0.31808(14) 0.23488(17) 0.03178(7) 0.0200(4) Uani 1 1 d . . . . .
H9 H -0.344079 0.272157 0.003270 0.024 Uiso 1 1 calc R U . . .
C10 C -0.27004(14) 0.12867(16) 0.03721(6) 0.0179(4) Uani 1 1 d . . . . .
C11 C -0.35923(17) 0.38407(18) 0.09156(8) 0.0260(4) Uani 1 1 d . . . . .
H11A H -0.404649 0.367865 0.113054 0.039 Uiso 1 1 calc R U . . .
H11B H -0.395876 0.425665 0.064598 0.039 Uiso 1 1 calc R U . . .
H11C H -0.302669 0.430328 0.107358 0.039 Uiso 1 1 calc R U . . .
C12 C -0.24979(16) 0.04833(17) 0.00085(7) 0.0222(4) Uani 1 1 d . . . . .
H12A H -0.177091 0.043863 0.001896 0.033 Uiso 1 1 calc R U . . .
H12B H -0.283431 0.075500 -0.029792 0.033 Uiso 1 1 calc R U . . .
H12C H -0.275507 -0.027244 0.006519 0.033 Uiso 1 1 calc R U . . .
C13 C -0.36544(13) 0.03696(16) 0.16796(6) 0.0164(3) Uani 1 1 d . . . . .
H13A H -0.369126 -0.018826 0.192860 0.020 Uiso 1 1 calc R U . . .
H13B H -0.407450 0.103355 0.172548 0.020 Uiso 1 1 calc R U . . .
C14 C -0.48481(14) 0.01327(17) 0.08994(6) 0.0188(4) Uani 1 1 d . . . . .
C15 C -0.48663(15) -0.06693(18) 0.05537(7) 0.0222(4) Uani 1 1 d . . . . .
H15 H -0.534654 -0.072442 0.027220 0.027 Uiso 1 1 calc R U . . .
C16 C -0.40412(14) -0.13834(17) 0.06986(7) 0.0203(4) Uani 1 1 d . . . . .
C17 C -0.55232(16) 0.11135(19) 0.09367(7) 0.0252(4) Uani 1 1 d . . . . .
H17A H -0.585769 0.099691 0.120118 0.038 Uiso 1 1 calc R U . . .
H17B H -0.603096 0.117449 0.065068 0.038 Uiso 1 1 calc R U . . .
H17C H -0.512538 0.181503 0.098290 0.038 Uiso 1 1 calc R U . . .
C18 C -0.37119(17) -0.24039(19) 0.04644(8) 0.0282(5) Uani 1 1 d . . . . .
H18A H -0.298142 -0.249504 0.055790 0.042 Uiso 1 1 calc R U . . .
H18B H -0.388848 -0.230502 0.012679 0.042 Uiso 1 1 calc R U . . .
H18C H -0.404963 -0.308175 0.055458 0.042 Uiso 1 1 calc R U . . .
N1 N -0.25922(11) 0.07405(13) 0.17104(5) 0.0142(3) Uani 1 1 d . . . . .
N2 N -0.16905(11) -0.06711(14) 0.21936(5) 0.0171(3) Uani 1 1 d . . . . .
N3 N -0.14649(12) -0.11494(14) 0.17997(5) 0.0175(3) Uani 1 1 d . . . . .
N4 N -0.27604(11) 0.19382(13) 0.10552(5) 0.0159(3) Uani 1 1 d . . . . .
N5 N -0.24290(12) 0.10455(13) 0.08269(5) 0.0160(3) Uani 1 1 d . . . . .
N6 N -0.40391(11) -0.01404(13) 0.12328(5) 0.0155(3) Uani 1 1 d . . . . .
N7 N -0.35272(12) -0.10652(14) 0.11139(6) 0.0187(3) Uani 1 1 d . . . . .
Cu1 Cu 0.000000 0.30002(3) 0.250000 0.01694(8) Uani 1 2 d S T P . .
Cu2 Cu -0.19075(2) -0.02458(2) 0.12372(2) 0.01500(6) Uani 1 1 d . . . . .
Cl1 Cl 0.02241(3) 0.17900(4) 0.19297(2) 0.01815(9) Uani 1 1 d . . . . .
Cl2 Cl 0.11175(4) 0.42221(4) 0.28886(2) 0.02457(11) Uani 1 1 d . . . . .
Cl3 Cl -0.08480(4) -0.09201(4) 0.08089(2) 0.02404(11) 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
C1 N2 1.454(2) . ?
C1 N1 1.481(2) . ?
C2 N2 1.357(2) . ?
C2 C3 1.375(3) . ?
C2 C5 1.493(3) . ?
C3 C4 1.400(3) . ?
C4 N3 1.339(2) . ?
C4 C6 1.491(3) . ?
C7 N4 1.459(2) . ?
C7 N1 1.476(2) . ?
C8 N4 1.351(2) . ?
C8 C9 1.381(3) . ?
C8 C11 1.494(3) . ?
C9 C10 1.403(3) . ?
C10 N5 1.344(2) . ?
C10 C12 1.489(3) . ?
C13 N6 1.445(2) . ?
C13 N1 1.489(2) . ?
C14 N6 1.359(2) . ?
C14 C15 1.381(3) . ?
C14 C17 1.488(3) . ?
C15 C16 1.397(3) . ?
C16 N7 1.335(2) . ?
C16 C18 1.492(3) . ?
N1 Cu2 2.1502(15) . ?
N2 N3 1.371(2) . ?
N3 Cu2 1.9573(16) . ?
N4 N5 1.366(2) . ?
N5 Cu2 1.9813(16) . ?
N6 N7 1.370(2) . ?
N7 Cu2 2.3583(16) . ?
Cu1 Cl2 2.2337(5) . ?
Cu1 Cl2 2.2338(5) 2 ?
Cu1 Cl1 2.2604(5) 2 ?
Cu1 Cl1 2.2604(5) . ?
Cu2 Cl3 2.2259(5) . ?

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
N2 C1 N1 107.33(14) . . ?
N2 C2 C3 105.97(17) . . ?
N2 C2 C5 123.26(18) . . ?
C3 C2 C5 130.67(18) . . ?
C2 C3 C4 107.35(18) . . ?
N3 C4 C3 109.25(18) . . ?
N3 C4 C6 122.39(18) . . ?
C3 C4 C6 128.36(19) . . ?
N4 C7 N1 106.92(14) . . ?
N4 C8 C9 106.04(17) . . ?
N4 C8 C11 123.11(17) . . ?
C9 C8 C11 130.84(18) . . ?
C8 C9 C10 106.84(17) . . ?
N5 C10 C9 109.45(16) . . ?
N5 C10 C12 121.62(17) . . ?
C9 C10 C12 128.93(18) . . ?
N6 C13 N1 110.64(14) . . ?
N6 C14 C15 105.40(17) . . ?
N6 C14 C17 123.45(17) . . ?
C15 C14 C17 131.15(18) . . ?
C14 C15 C16 106.62(17) . . ?
N7 C16 C15 110.83(17) . . ?
N7 C16 C18 119.73(19) . . ?
C15 C16 C18 129.42(19) . . ?
C7 N1 C1 111.92(14) . . ?
C7 N1 C13 112.85(14) . . ?
C1 N1 C13 112.06(14) . . ?
C7 N1 Cu2 104.62(10) . . ?
C1 N1 Cu2 105.31(11) . . ?
C13 N1 Cu2 109.50(11) . . ?
C2 N2 N3 111.26(16) . . ?
C2 N2 C1 130.72(16) . . ?
N3 N2 C1 117.71(15) . . ?
C4 N3 N2 106.13(15) . . ?
C4 N3 Cu2 138.25(14) . . ?
N2 N3 Cu2 113.97(12) . . ?
C8 N4 N5 111.88(15) . . ?
C8 N4 C7 130.48(16) . . ?
N5 N4 C7 117.34(15) . . ?
C10 N5 N4 105.75(15) . . ?
C10 N5 Cu2 139.66(13) . . ?
N4 N5 Cu2 113.76(11) . . ?
C14 N6 N7 112.41(15) . . ?
C14 N6 C13 130.94(16) . . ?
N7 N6 C13 116.65(15) . . ?
C16 N7 N6 104.73(16) . . ?
C16 N7 Cu2 124.10(12) . . ?
N6 N7 Cu2 97.91(10) . . ?
Cl2 Cu1 Cl2 99.96(3) . 2 ?
Cl2 Cu1 Cl1 101.589(17) . 2 ?
Cl2 Cu1 Cl1 127.488(17) 2 2 ?
Cl2 Cu1 Cl1 127.488(17) . . ?
Cl2 Cu1 Cl1 101.587(17) 2 . ?
Cl1 Cu1 Cl1 101.99(3) 2 . ?
N3 Cu2 N5 160.69(6) . . ?
N3 Cu2 N1 81.29(6) . . ?
N5 Cu2 N1 80.30(6) . . ?
N3 Cu2 Cl3 99.00(5) . . ?
N5 Cu2 Cl3 97.06(5) . . ?
N1 Cu2 Cl3 163.85(4) . . ?
N3 Cu2 N7 91.88(6) . . ?
N5 Cu2 N7 90.42(6) . . ?
N1 Cu2 N7 79.40(5) . . ?
Cl3 Cu2 N7 116.66(4) . . ?

_refine_diff_density_max         1.029
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.079

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

data_mzm3_02
_database_code_depnum_ccdc_archive 'CCDC 2213450'
loop_
_audit_author_name
_audit_author_address
'Roman Luboradzki'
;Institute of Physical Chemistry PAS
Poland
;
_audit_update_record             
;
2022-10-17 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2022-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'C18 H27 Cl Co N7, C6 H11 Cl3 Co N3'
_chemical_formula_sum            'C24 H38 Cl4 Co2 N10'
_chemical_formula_weight         726.313
_chemical_oxdiff_formula         'C10 H10 N6 Co1 Cl2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.4702(4)
_cell_length_b                   11.8660(5)
_cell_length_c                   12.9663(3)
_cell_angle_alpha                80.559(3)
_cell_angle_beta                 80.492(3)
_cell_angle_gamma                78.970(3)
_cell_volume                     1544.78(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19782
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      32.3260
_cell_measurement_theta_min      2.6110
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       plate
_exptl_crystal_F_000             750.985
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.9988
_diffrn_reflns_Laue_measured_fraction_max 0.9390
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49087
_diffrn_reflns_point_group_measured_fraction_full 0.9988
_diffrn_reflns_point_group_measured_fraction_max 0.9390
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         32.63
_diffrn_reflns_theta_min         2.00
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9390
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00 -13.00   1.00   37.50    --  -25.34 113.00 144.00   62
  2  ω    -20.00  70.00   1.00   37.50    --   28.46 -99.00-120.00   90
  3  ω     -8.00  78.00   1.00   37.50    --   28.46-113.00  53.00   86
  4  ω    -44.00  54.00   1.00   37.50    --   28.46 -37.00 -30.00   98
  5  ω    -44.00  54.00   1.00   37.50    --   28.46 -37.00  60.00   98
  6  ω    -42.00  59.00   1.00   37.50    --   28.46 -77.00 -60.00  101
  7  ω      8.00  97.00   1.00   37.50    --   28.46  57.00-150.00   89
  8  ω    -95.00   5.00   1.00   37.50    --  -25.34 -77.00  60.00  100
  9  ω      8.00  97.00   1.00   37.50    --   28.46  57.00 -60.00   89
 10  ω     -2.00  99.00   1.00   37.50    --   28.46  77.00 -30.00  101
 11  ω      8.00  97.00   1.00   37.50    --   28.46  57.00 120.00   89
 12  ω     35.00 104.00   1.00   37.50    --   28.46 178.00-120.00   69
 13  ω      8.00  97.00   1.00   37.50    --   28.46  57.00  30.00   89
 14  ω    -95.00   5.00   1.00   37.50    --  -25.34 -77.00 150.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0118288000
_diffrn_orient_matrix_UB_12      -0.0579155000
_diffrn_orient_matrix_UB_13      0.0082925000
_diffrn_orient_matrix_UB_21      0.0200982000
_diffrn_orient_matrix_UB_22      -0.0038735000
_diffrn_orient_matrix_UB_23      -0.0544726000
_diffrn_orient_matrix_UB_31      0.0656703000
_diffrn_orient_matrix_UB_32      -0.0202589000
_diffrn_orient_matrix_UB_33      0.0099534000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                9225
_reflns_number_total             10605
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.0143
_refine_diff_density_min         -0.5308
_refine_diff_density_rms         0.0982
_refine_ls_d_res_high            0.6591
_refine_ls_d_res_low             10.1782
_refine_ls_goodness_of_fit_ref   1.0486
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     410
_refine_ls_number_reflns         10605
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.0483
_refine_ls_shift/su_max          -0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²+1.1196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0817
_olex2_refinement_description    
;
1. Rigid bond restraints
 C24, N10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.04 within
1.7A
: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.01 within
1.7A
C24 \\sim N10: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 1.7A
3. Others
 Sof(H10e)=1-FVAR(1)
 Sof(H10d)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C12(H12a,H12b), C18(H18a,H18b), C24(H24a,H24b)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C14(H14), C20(H20)
4.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C5(H5a,H5b,H5c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c),
 C16(H16a,H16b,H16c), C17(H17a,H17b,H17c), N10(H10d,H10e,H10f), C22(H22a,H22b,
 H22c), C23(H23a,H23b,H23c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.298836(18) 0.072947(17) 0.765341(15) 0.01308(5) Uani 1.000000 . .
Cl1 Cl 0.14594(4) -0.04405(4) 0.80158(4) 0.02611(9) Uani 1.000000 . .
N1 N 0.34345(12) 0.09518(11) 0.60279(10) 0.0153(2) Uani 1.000000 . .
N2 N 0.44707(12) 0.15141(11) 0.56236(10) 0.0153(2) Uani 1.000000 . .
N3 N 0.45969(11) 0.18747(10) 0.73310(9) 0.0127(2) Uani 1.000000 . .
N4 N 0.28027(12) 0.31043(11) 0.81136(10) 0.0143(2) Uani 1.000000 . .
N5 N 0.20591(11) 0.22479(11) 0.82275(10) 0.0138(2) Uani 1.000000 . .
N6 N 0.55384(12) 0.02772(11) 0.84556(10) 0.0151(2) Uani 1.000000 . .
N7 N 0.45072(12) -0.02675(11) 0.84313(10) 0.0149(2) Uani 1.000000 . .
C1 C 0.28896(15) 0.08431(13) 0.51877(12) 0.0179(3) Uani 1.000000 . .
C2 C 0.36035(17) 0.13159(14) 0.42620(12) 0.0216(3) Uani 1.000000 . .
H2 H 0.34288(17) 0.13444(14) 0.35613(12) 0.034(6) Uiso 1.000000 R .
C3 C 0.46102(16) 0.17331(14) 0.45616(12) 0.0192(3) Uani 1.000000 . .
C4 C 0.16702(16) 0.03356(15) 0.52856(14) 0.0239(3) Uani 1.000000 . .
H4a H 0.1628(9) -0.0251(12) 0.5912(8) 0.090(12) Uiso 1.000000 GR .
H4b H 0.09007(17) 0.0949(3) 0.5354(15) 0.058(8) Uiso 1.000000 GR .
H4c H 0.1681(9) -0.0025(14) 0.4655(7) 0.060(9) Uiso 1.000000 GR .
C5 C 0.56808(18) 0.23169(16) 0.39299(13) 0.0265(3) Uani 1.000000 . .
H5a H 0.5848(13) 0.2912(11) 0.4309(7) 0.069(10) Uiso 1.000000 GR .
H5b H 0.6482(5) 0.1744(3) 0.3820(13) 0.072(10) Uiso 1.000000 GR .
H5c H 0.5418(8) 0.2679(14) 0.3245(6) 0.063(9) Uiso 1.000000 GR .
C6 C 0.53680(14) 0.16446(13) 0.63193(11) 0.0155(3) Uani 1.000000 . .
H6a H 0.60228(14) 0.09277(13) 0.64175(11) 0.015(5) Uiso 1.000000 R .
H6b H 0.58410(14) 0.22950(13) 0.60114(11) 0.021(5) Uiso 1.000000 R .
C7 C 0.49039(15) -0.13854(13) 0.88031(11) 0.0166(3) Uani 1.000000 . .
C8 C 0.61736(16) -0.15324(13) 0.90760(12) 0.0189(3) Uani 1.000000 . .
H8 H 0.66742(16) -0.22351(13) 0.93613(12) 0.026(5) Uiso 1.000000 R .
C9 C 0.65532(14) -0.04565(13) 0.88489(12) 0.0175(3) Uani 1.000000 . .
C10 C 0.40727(18) -0.23015(14) 0.89198(13) 0.0240(3) Uani 1.000000 . .
H10a H 0.3614(13) -0.2399(10) 0.9643(4) 0.056(8) Uiso 1.000000 GR .
H10b H 0.3427(11) -0.2072(7) 0.8424(9) 0.039(7) Uiso 1.000000 GR .
H10c H 0.4631(3) -0.3035(4) 0.8769(13) 0.055(8) Uiso 1.000000 GR .
C11 C 0.77859(16) -0.00794(16) 0.89816(14) 0.0247(3) Uani 1.000000 . .
H11a H 0.8115(8) 0.0378(11) 0.8326(4) 0.047(7) Uiso 1.000000 GR .
H11b H 0.7607(4) 0.0394(11) 0.9558(8) 0.043(7) Uiso 1.000000 GR .
H11c H 0.8447(5) -0.07624(16) 0.9149(12) 0.044(7) Uiso 1.000000 GR .
C12 C 0.53717(14) 0.15277(12) 0.82074(12) 0.0149(2) Uani 1.000000 . .
H12a H 0.62391(14) 0.17773(12) 0.80045(12) 0.021(5) Uiso 1.000000 R .
H12b H 0.49120(14) 0.18938(12) 0.88306(12) 0.019(5) Uiso 1.000000 R .
C13 C 0.09607(14) 0.26021(13) 0.88692(12) 0.0161(3) Uani 1.000000 . .
C14 C 0.10168(15) 0.36813(14) 0.91488(13) 0.0202(3) Uani 1.000000 . .
H14 H 0.03652(15) 0.41195(14) 0.95945(13) 0.028(6) Uiso 1.000000 R .
C15 C 0.21952(15) 0.39868(13) 0.86556(12) 0.0172(3) Uani 1.000000 . .
C16 C -0.01308(15) 0.19201(15) 0.91883(13) 0.0215(3) Uani 1.000000 . .
H16a H -0.0624(12) 0.1988(14) 0.8595(5) 0.085(11) Uiso 1.000000 GR .
H16b H 0.02323(19) 0.1104(3) 0.9391(14) 0.049(7) Uiso 1.000000 GR .
H16c H -0.0719(10) 0.2220(11) 0.9789(10) 0.086(11) Uiso 1.000000 GR .
C17 C 0.27993(17) 0.50251(14) 0.86626(14) 0.0237(3) Uani 1.000000 . .
H17a H 0.3650(7) 0.47797(17) 0.8924(11) 0.039(7) Uiso 1.000000 GR .
H17b H 0.2928(13) 0.5438(7) 0.7944(2) 0.039(7) Uiso 1.000000 GR .
H17c H 0.2218(7) 0.5540(6) 0.9125(9) 0.042(7) Uiso 1.000000 GR .
C18 C 0.39356(14) 0.30830(12) 0.73017(12) 0.0149(2) Uani 1.000000 . .
H18a H 0.45368(14) 0.35748(12) 0.74388(12) 0.021(5) Uiso 1.000000 R .
H18b H 0.36557(14) 0.33786(12) 0.66003(12) 0.014(4) Uiso 1.000000 R .
Co2 Co 0.225290(18) 0.610815(17) 0.317510(15) 0.01346(5) Uani 1.000000 . .
Cl2 Cl 0.37783(4) 0.51414(4) 0.41692(3) 0.02277(8) Uani 1.000000 . .
Cl3 Cl 0.15725(4) 0.79423(3) 0.35267(3) 0.02170(8) Uani 1.000000 . .
Cl4 Cl 0.33205(4) 0.61563(3) 0.14760(3) 0.02186(8) Uani 1.000000 . .
N8 N 0.07274(12) 0.52356(10) 0.33109(10) 0.0138(2) Uani 1.000000 . .
N9 N 0.08561(13) 0.41886(11) 0.29550(10) 0.0166(2) Uani 1.000000 . .
N10 N 0.21219(13) 0.40783(11) 0.12732(9) 0.0160(2) Uani 1.000000 . U
H10d H 0.266(2) 0.3539(10) 0.09074(11) 0.15(5) Uiso 0.49(9) GR .
H10e H 0.1302(4) 0.419(2) 0.1087(4) 0.14(5) Uiso 0.51(9) GR .
H10f H 0.244(2) 0.4759(12) 0.1120(3) 0.048(7) Uiso 1.000000 GR .
C19 C -0.05213(14) 0.54592(12) 0.37746(11) 0.0140(2) Uani 1.000000 . .
C20 C -0.11825(15) 0.45613(14) 0.37029(13) 0.0192(3) Uani 1.000000 . .
H20 H -0.20735(15) 0.45071(14) 0.39683(13) 0.030(6) Uiso 1.000000 R .
C21 C -0.02849(16) 0.37721(14) 0.31712(13) 0.0203(3) Uani 1.000000 . .
C22 C -0.10592(14) 0.65213(13) 0.42816(12) 0.0167(3) Uani 1.000000 . .
H22a H -0.0452(6) 0.6629(6) 0.4743(8) 0.025(5) Uiso 1.000000 GR .
H22b H -0.1166(12) 0.7196(2) 0.37354(12) 0.034(6) Uiso 1.000000 GR .
H22c H -0.1914(6) 0.6439(5) 0.4700(9) 0.032(6) Uiso 1.000000 GR .
C23 C -0.0426(2) 0.26468(16) 0.28640(17) 0.0336(4) Uani 1.000000 . .
H23a H -0.0188(16) 0.2665(6) 0.2099(2) 0.065(9) Uiso 1.000000 GR .
H23b H 0.0155(12) 0.2013(2) 0.3226(10) 0.043(7) Uiso 1.000000 GR .
H23c H -0.1339(4) 0.2524(7) 0.3066(12) 0.053(8) Uiso 1.000000 GR .
C24 C 0.20681(16) 0.36938(13) 0.23554(12) 0.0191(3) Uani 1.000000 . U
H24a H 0.28190(16) 0.39020(13) 0.26139(12) 0.018(5) Uiso 1.000000 R .
H24b H 0.21546(16) 0.28385(13) 0.24750(12) 0.015(4) Uiso 1.000000 R .


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 Cl1 2.2580(4) . ?
Co1 N1 2.0663(13) . ?
Co1 N3 2.3053(12) . ?
Co1 N5 2.0682(12) . ?
Co1 N7 2.0892(13) . ?
N1 N2 1.3680(17) . ?
N1 C1 1.3448(19) . ?
N2 C3 1.3475(19) . ?
N2 C6 1.4497(19) . ?
N3 C6 1.4597(18) . ?
N3 C12 1.4636(18) . ?
N3 C18 1.4654(18) . ?
N4 N5 1.3698(16) . ?
N4 C15 1.3542(19) . ?
N4 C18 1.4493(18) . ?
N5 C13 1.3435(18) . ?
N6 N7 1.3672(17) . ?
N6 C9 1.3514(19) . ?
N6 C12 1.4486(18) . ?
N7 C7 1.3453(19) . ?
C1 C2 1.399(2) . ?
C1 C4 1.491(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(2) . ?
C3 C5 1.488(2) . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C5 H5a 0.9800 . ?
C5 H5b 0.9800 . ?
C5 H5c 0.9800 . ?
C6 H6a 0.9900 . ?
C6 H6b 0.9900 . ?
C7 C8 1.403(2) . ?
C7 C10 1.492(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(2) . ?
C9 C11 1.488(2) . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C12 H12a 0.9900 . ?
C12 H12b 0.9900 . ?
C13 C14 1.401(2) . ?
C13 C16 1.490(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(2) . ?
C15 C17 1.491(2) . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C18 H18a 0.9900 . ?
C18 H18b 0.9900 . ?
Co2 Cl2 2.2410(4) . ?
Co2 Cl3 2.2532(4) . ?
Co2 Cl4 2.2970(4) . ?
Co2 N8 2.0333(12) . ?
N8 N9 1.3705(17) . ?
N8 C19 1.3420(18) . ?
N9 C21 1.349(2) . ?
N9 C24 1.448(2) . ?
N10 H10d 0.9100 . ?
N10 H10e 0.9100 . ?
N10 H10f 0.9100 . ?
N10 C24 1.3979(19) . ?
C19 C20 1.400(2) . ?
C19 C22 1.488(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(2) . ?
C21 C23 1.494(2) . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C23 H23a 0.9800 . ?
C23 H23b 0.9800 . ?
C23 H23c 0.9800 . ?
C24 H24a 0.9900 . ?
C24 H24b 0.9900 . ?

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
N1 Co1 Cl1 105.10(4) . . ?
N3 Co1 Cl1 177.72(3) . . ?
N3 Co1 N1 76.32(5) . . ?
N5 Co1 Cl1 104.77(3) . . ?
N5 Co1 N1 112.43(5) . . ?
N5 Co1 N3 76.13(4) . . ?
N7 Co1 Cl1 101.66(4) . . ?
N7 Co1 N1 113.83(5) . . ?
N7 Co1 N3 76.09(4) . . ?
N7 Co1 N5 117.16(5) . . ?
N2 N1 Co1 115.81(9) . . ?
C1 N1 Co1 138.07(11) . . ?
C1 N1 N2 105.37(12) . . ?
C3 N2 N1 112.11(13) . . ?
C6 N2 N1 119.20(12) . . ?
C6 N2 C3 127.98(13) . . ?
C6 N3 Co1 106.66(8) . . ?
C12 N3 Co1 106.38(8) . . ?
C12 N3 C6 112.45(11) . . ?
C18 N3 Co1 107.41(8) . . ?
C18 N3 C6 112.10(11) . . ?
C18 N3 C12 111.43(11) . . ?
C15 N4 N5 112.00(12) . . ?
C18 N4 N5 118.29(12) . . ?
C18 N4 C15 128.27(12) . . ?
N4 N5 Co1 116.01(9) . . ?
C13 N5 Co1 137.33(10) . . ?
C13 N5 N4 105.40(12) . . ?
C9 N6 N7 112.20(12) . . ?
C12 N6 N7 119.02(11) . . ?
C12 N6 C9 128.24(13) . . ?
N6 N7 Co1 115.40(9) . . ?
C7 N7 Co1 138.38(11) . . ?
C7 N7 N6 105.26(12) . . ?
C2 C1 N1 109.66(14) . . ?
C4 C1 N1 122.84(14) . . ?
C4 C1 C2 127.44(15) . . ?
H2 C2 C1 126.56(9) . . ?
C3 C2 C1 106.87(14) . . ?
C3 C2 H2 126.56(9) . . ?
C2 C3 N2 105.97(14) . . ?
C5 C3 N2 122.60(15) . . ?
C5 C3 C2 131.42(15) . . ?
H4a C4 C1 109.5 . . ?
H4b C4 C1 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C1 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
H5a C5 C3 109.5 . . ?
H5b C5 C3 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 C3 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
N3 C6 N2 107.87(11) . . ?
H6a C6 N2 110.13(8) . . ?
H6a C6 N3 110.13(7) . . ?
H6b C6 N2 110.13(8) . . ?
H6b C6 N3 110.13(7) . . ?
H6b C6 H6a 108.4 . . ?
C8 C7 N7 109.88(13) . . ?
C10 C7 N7 123.58(14) . . ?
C10 C7 C8 126.52(14) . . ?
H8 C8 C7 126.69(9) . . ?
C9 C8 C7 106.62(13) . . ?
C9 C8 H8 126.69(9) . . ?
C8 C9 N6 106.03(13) . . ?
C11 C9 N6 123.06(14) . . ?
C11 C9 C8 130.91(14) . . ?
H10a C10 C7 109.5 . . ?
H10b C10 C7 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C7 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H11a C11 C9 109.5 . . ?
H11b C11 C9 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C9 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
N6 C12 N3 107.91(11) . . ?
H12a C12 N3 110.12(7) . . ?
H12a C12 N6 110.12(7) . . ?
H12b C12 N3 110.12(7) . . ?
H12b C12 N6 110.12(8) . . ?
H12b C12 H12a 108.4 . . ?
C14 C13 N5 109.69(13) . . ?
C16 C13 N5 122.89(14) . . ?
C16 C13 C14 127.41(14) . . ?
H14 C14 C13 126.47(9) . . ?
C15 C14 C13 107.06(13) . . ?
C15 C14 H14 126.47(9) . . ?
C14 C15 N4 105.84(13) . . ?
C17 C15 N4 122.58(13) . . ?
C17 C15 C14 131.57(14) . . ?
H16a C16 C13 109.5 . . ?
H16b C16 C13 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C13 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H17a C17 C15 109.5 . . ?
H17b C17 C15 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C15 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
N4 C18 N3 107.06(11) . . ?
H18a C18 N3 110.31(7) . . ?
H18a C18 N4 110.31(8) . . ?
H18b C18 N3 110.31(8) . . ?
H18b C18 N4 110.31(8) . . ?
H18b C18 H18a 108.6 . . ?
Cl3 Co2 Cl2 111.892(18) . . ?
Cl4 Co2 Cl2 104.221(16) . . ?
Cl4 Co2 Cl3 108.679(16) . . ?
N8 Co2 Cl2 111.20(4) . . ?
N8 Co2 Cl3 111.98(4) . . ?
N8 Co2 Cl4 108.50(4) . . ?
N9 N8 Co2 122.83(9) . . ?
C19 N8 Co2 131.45(10) . . ?
C19 N8 N9 105.62(12) . . ?
C21 N9 N8 111.33(12) . . ?
C24 N9 N8 121.30(12) . . ?
C24 N9 C21 127.19(13) . . ?
H10e N10 H10d 109.5 . . ?
H10f N10 H10d 109.5 . . ?
H10f N10 H10e 109.5 . . ?
C24 N10 H10d 109.5 . . ?
C24 N10 H10e 109.5 . . ?
C24 N10 H10f 109.5 . . ?
C20 C19 N8 109.93(13) . . ?
C22 C19 N8 122.63(13) . . ?
C22 C19 C20 127.44(13) . . ?
H20 C20 C19 126.82(9) . . ?
C21 C20 C19 106.36(13) . . ?
C21 C20 H20 126.82(9) . . ?
C20 C21 N9 106.75(13) . . ?
C23 C21 N9 122.62(15) . . ?
C23 C21 C20 130.62(15) . . ?
H22a C22 C19 109.5 . . ?
H22b C22 C19 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C19 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H23a C23 C21 109.5 . . ?
H23b C23 C21 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C21 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
N10 C24 N9 112.49(13) . . ?
H24a C24 N9 109.10(8) . . ?
H24a C24 N10 109.10(9) . . ?
H24b C24 N9 109.10(8) . . ?
H24b C24 N10 109.10(8) . . ?
H24b C24 H24a 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 N2 C3 -173.40(10) . . . . ?
Co1 N1 N2 C6 15.51(11) . . . . ?
Co1 N1 C1 C2 170.21(16) . . . . ?
Co1 N1 C1 C4 -7.23(17) . . . . ?
Co1 N3 C6 N2 38.65(8) . . . . ?
Co1 N3 C12 N6 40.21(8) . . . . ?
Co1 N3 C18 N4 38.38(8) . . . . ?
Co1 N5 N4 C15 -170.09(10) . . . . ?
Co1 N5 N4 C18 22.45(11) . . . . ?
Co1 N5 C13 C14 166.31(16) . . . . ?
Co1 N5 C13 C16 -14.85(17) . . . . ?
Co1 N7 N6 C9 -172.12(10) . . . . ?
Co1 N7 N6 C12 15.65(11) . . . . ?
Co1 N7 C7 C8 168.58(15) . . . . ?
Co1 N7 C7 C10 -12.77(17) . . . . ?
N1 N2 C3 C2 1.25(13) . . . . ?
N1 N2 C3 C5 -178.80(12) . . . . ?
N1 N2 C6 N3 -38.32(13) . . . . ?
N1 C1 C2 C3 -0.51(14) . . . . ?
N2 C3 C2 C1 -0.44(14) . . . . ?
N2 C6 N3 C12 154.88(11) . . . . ?
N2 C6 N3 C18 -78.65(12) . . . . ?
N3 C12 N6 N7 -39.52(13) . . . . ?
N3 C12 N6 C9 149.65(11) . . . . ?
N3 C18 N4 N5 -42.15(13) . . . . ?
N3 C18 N4 C15 152.70(11) . . . . ?
N4 N5 C13 C14 0.38(13) . . . . ?
N4 N5 C13 C16 179.22(11) . . . . ?
N4 C15 C14 C13 -0.39(14) . . . . ?
N5 C13 C14 C15 0.01(14) . . . . ?
N6 N7 C7 C8 1.02(12) . . . . ?
N6 N7 C7 C10 179.67(11) . . . . ?
N6 C9 C8 C7 -0.28(13) . . . . ?
N7 C7 C8 C9 -0.48(13) . . . . ?
C1 C2 C3 C5 179.62(12) . . . . ?
C7 C8 C9 C11 179.33(12) . . . . ?
C13 C14 C15 C17 -179.52(13) . . . . ?
Co2 N8 N9 C21 177.84(12) . . . . ?
Co2 N8 N9 C24 -6.62(13) . . . . ?
Co2 N8 C19 C20 -176.95(14) . . . . ?
Co2 N8 C19 C22 2.75(15) . . . . ?
N8 N9 C21 C20 -1.12(13) . . . . ?
N8 N9 C21 C23 179.56(14) . . . . ?
N8 N9 C24 N10 -87.04(14) . . . . ?
N8 C19 C20 C21 -0.11(14) . . . . ?
N9 C21 C20 C19 0.73(14) . . . . ?
C19 C20 C21 C23 179.97(14) . . . . ?


_olex2_date_sample_data_collection 2022-10-10
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.045
_oxdiff_exptl_absorpt_empirical_full_min 0.388
loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
N10 C24 0.0100 0.0141 -0.0052

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
N10 C24 0.0010

