# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_kjk33ab
_database_code_depnum_ccdc_archive 'CCDC 2163481'
loop_
_audit_author_name
_audit_author_address
'Matthew Polson'
;Univeristy of Canterbury
New Zealand
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_audit_creation_date             2022-03-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H22 Co N4 O2, F6 P'
_chemical_formula_sum            'C8 H22 Co F6 N4 O2 P'
_chemical_formula_weight         410.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.0855(6)
_cell_length_b                   18.6517(10)
_cell_length_c                   7.9440(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1494.36(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2613
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.1204
_cell_measurement_theta_min      4.3802
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_exptl_absorpt_special_details   
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.2612
_exptl_crystal_size_mid          0.2139
_exptl_crystal_size_min          0.0342
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6525
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.424
_diffrn_reflns_theta_min         4.742
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1221
_reflns_number_total             1384
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0590P)²+0.4696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0973
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All N(H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1C,H1D), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.58398(2) 0.750000 0.01453(19) Uani 1 2 d S T P . .
P1 P 0.000000 0.63536(4) 0.250000 0.0186(2) Uani 1 2 d S T P . .
F1 F -0.00755(18) 0.69587(11) 0.1083(3) 0.0546(6) Uani 1 1 d . . . . .
F2 F 0.15735(17) 0.63582(13) 0.23689(17) 0.0499(6) Uani 1 1 d . . . . .
F3 F 0.00680(18) 0.57710(10) 0.3935(2) 0.0484(6) Uani 1 1 d . . . . .
O1 O 0.48132(16) 0.58361(8) 0.5112(2) 0.0203(4) Uani 1 1 d . . . . .
N2 N 0.3554(2) 0.65442(11) 0.75121(19) 0.0188(4) Uani 1 1 d . . . . .
H2 H 0.380(3) 0.6950(16) 0.800(4) 0.028 Uiso 1 1 d . U . . .
N1 N 0.3647(2) 0.51148(12) 0.7732(3) 0.0266(5) Uani 1 1 d . . . . .
H1A H 0.391(3) 0.4871(16) 0.863(4) 0.040 Uiso 1 1 d . U . . .
H1B H 0.368(3) 0.4829(17) 0.686(4) 0.040 Uiso 1 1 d . U . . .
C1 C 0.2307(3) 0.54409(16) 0.7882(4) 0.0363(6) Uani 1 1 d . . . . .
H1C H 0.177550 0.517053 0.867683 0.044 Uiso 1 1 calc R U . . .
H1D H 0.186379 0.543343 0.679854 0.044 Uiso 1 1 calc R U . . .
C2 C 0.2463(2) 0.62065(14) 0.8484(3) 0.0307(5) Uani 1 1 d . . . . .
H2A H 0.164460 0.646915 0.831133 0.037 Uiso 1 1 calc R U . . .
H2B H 0.267088 0.621305 0.967659 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3166(2) 0.67119(11) 0.5728(3) 0.0215(5) Uani 1 1 d . . . . .
H3A H 0.297194 0.721891 0.561308 0.026 Uiso 1 1 calc R U . . .
H3B H 0.238090 0.644235 0.541784 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4320(2) 0.65068(11) 0.4595(2) 0.0201(4) Uani 1 1 d . . . . .
H4A H 0.402569 0.648079 0.343429 0.024 Uiso 1 1 calc R U . . .
H4B H 0.501329 0.686591 0.467121 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9065(17) . ?
Co1 O1 1.9065(17) 3_656 ?
Co1 N2 1.963(2) 3_656 ?
Co1 N2 1.963(2) . ?
Co1 N1 1.930(2) 3_656 ?
Co1 N1 1.930(2) . ?
P1 F1 1.5958(18) 3 ?
P1 F1 1.5957(18) . ?
P1 F2 1.5904(17) . ?
P1 F2 1.5903(17) 3 ?
P1 F3 1.5767(17) 3 ?
P1 F3 1.5768(17) . ?
O1 C4 1.407(2) . ?
N2 H2 0.88(3) . ?
N2 C2 1.484(3) . ?
N2 C3 1.503(2) . ?
N1 H1A 0.89(3) . ?
N1 H1B 0.87(3) . ?
N1 C1 1.486(4) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C1 C2 1.514(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.520(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?

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 179.59(9) . 3_656 ?
O1 Co1 N2 86.21(7) . . ?
O1 Co1 N2 94.07(7) 3_656 . ?
O1 Co1 N2 94.07(7) . 3_656 ?
O1 Co1 N2 86.21(7) 3_656 3_656 ?
O1 Co1 N1 88.42(8) . 3_656 ?
O1 Co1 N1 91.29(8) . . ?
O1 Co1 N1 91.29(8) 3_656 3_656 ?
O1 Co1 N1 88.42(8) 3_656 . ?
N2 Co1 N2 95.96(12) 3_656 . ?
N1 Co1 N2 174.14(8) 3_656 . ?
N1 Co1 N2 86.75(10) 3_656 3_656 ?
N1 Co1 N2 174.14(8) . 3_656 ?
N1 Co1 N2 86.75(10) . . ?
N1 Co1 N1 91.04(15) 3_656 . ?
F1 P1 F1 89.99(19) 3 . ?
F2 P1 F1 89.70(10) 3 . ?
F2 P1 F1 89.70(10) . 3 ?
F2 P1 F1 89.86(10) . . ?
F2 P1 F1 89.87(10) 3 3 ?
F2 P1 F2 179.39(19) 3 . ?
F3 P1 F1 178.53(12) 3 3 ?
F3 P1 F1 88.58(12) 3 . ?
F3 P1 F1 178.53(12) . . ?
F3 P1 F1 88.58(12) . 3 ?
F3 P1 F2 89.98(9) 3 . ?
F3 P1 F2 90.44(10) 3 3 ?
F3 P1 F2 90.44(10) . . ?
F3 P1 F2 89.98(9) . 3 ?
F3 P1 F3 92.86(16) 3 . ?
C4 O1 Co1 108.78(12) . . ?
Co1 N2 H2 112(2) . . ?
C2 N2 Co1 105.61(15) . . ?
C2 N2 H2 110(2) . . ?
C2 N2 C3 112.71(18) . . ?
C3 N2 Co1 109.15(13) . . ?
C3 N2 H2 108.0(19) . . ?
Co1 N1 H1A 103(2) . . ?
Co1 N1 H1B 109(2) . . ?
H1A N1 H1B 108(3) . . ?
C1 N1 Co1 111.32(16) . . ?
C1 N1 H1A 114(2) . . ?
C1 N1 H1B 111(2) . . ?
N1 C1 H1C 110.0 . . ?
N1 C1 H1D 110.0 . . ?
N1 C1 C2 108.5(2) . . ?
H1C C1 H1D 108.4 . . ?
C2 C1 H1C 110.0 . . ?
C2 C1 H1D 110.0 . . ?
N2 C2 C1 108.2(2) . . ?
N2 C2 H2A 110.1 . . ?
N2 C2 H2B 110.1 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N2 C3 H3A 110.1 . . ?
N2 C3 H3B 110.1 . . ?
N2 C3 C4 107.85(17) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
O1 C4 C3 108.75(17) . . ?
O1 C4 H4A 109.9 . . ?
O1 C4 H4B 109.9 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?

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 O1 C4 C3 -46.43(18) . . . . ?
Co1 N2 C2 C1 -45.6(2) . . . . ?
Co1 N2 C3 C4 -20.8(2) . . . . ?
Co1 N1 C1 C2 -22.0(2) . . . . ?
N2 C3 C4 O1 43.8(2) . . . . ?
N1 C1 C2 N2 44.7(3) . . . . ?
C2 N2 C3 C4 -137.78(19) . . . . ?
C3 N2 C2 C1 73.4(2) . . . . ?

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

data_exp72a
_database_code_depnum_ccdc_archive 'CCDC 2163482'
loop_
_audit_author_name
_audit_author_address
'Matthew Polson'
;Univeristy of Canterbury
New Zealand
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_audit_creation_date             2022-03-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(I), C8 H23 Co N4 O2'
_chemical_formula_sum            'C8 H23 Co I2 N4 O2'
_chemical_formula_weight         520.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.0248(3)
_cell_length_b                   9.5014(2)
_cell_length_c                   11.3201(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.667(2)
_cell_angle_gamma                90
_cell_volume                     1471.75(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18520
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      30.4374
_cell_measurement_theta_min      2.6045
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.360
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_exptl_absorpt_special_details   
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.1988
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.0342
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37075
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.497
_diffrn_reflns_theta_min         2.610
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3590
_reflns_number_total             4076
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         4076
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0196
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0185P)²+1.0811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0467
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All I(H,H,H,H,H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2C,H2D), C7(H7A,H7B), C8(H8A,H8B), C5(H5A,H5B), C6(H6A,H6B),
 C4(H4C,H4D), C3(H3A,H3B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I -0.02429(2) 0.72012(2) 0.50222(2) 0.01575(4) Uani 1 1 d . . . . .
Co1 Co 0.25221(2) 0.71794(3) 0.33745(3) 0.00890(6) Uani 1 1 d . . . . .
O1 O 0.28747(11) 0.77696(15) 0.50086(14) 0.0127(3) Uani 1 1 d . . . . .
O2 O 0.21627(11) 0.65900(16) 0.17160(14) 0.0130(3) Uani 1 1 d . . . . .
N2 N 0.13273(13) 0.8300(2) 0.30606(19) 0.0130(4) Uani 1 1 d . . . . .
N3 N 0.18702(13) 0.54504(19) 0.37231(17) 0.0121(3) Uani 1 1 d . . . . .
N4 N 0.36803(13) 0.5991(2) 0.36312(18) 0.0122(4) Uani 1 1 d . . . . .
N1 N 0.31642(13) 0.89008(19) 0.30095(17) 0.0114(3) Uani 1 1 d . . . . .
C1 C 0.37579(15) 0.8569(2) 0.5174(2) 0.0143(4) Uani 1 1 d . . . . .
H1A H 0.430653 0.794990 0.516602 0.017 Uiso 1 1 calc R U . . .
H1B H 0.387718 0.905275 0.594711 0.017 Uiso 1 1 calc R U . . .
C2 C 0.36488(16) 0.9620(2) 0.4158(2) 0.0149(4) Uani 1 1 d . . . . .
H2C H 0.325590 1.041076 0.431275 0.018 Uiso 1 1 calc R U . . .
H2D H 0.428532 0.997042 0.409523 0.018 Uiso 1 1 calc R U . . .
C7 C 0.26018(16) 0.4316(2) 0.4190(2) 0.0156(4) Uani 1 1 d . . . . .
H7A H 0.260239 0.362488 0.355934 0.019 Uiso 1 1 calc R U . . .
H7B H 0.242563 0.384393 0.487085 0.019 Uiso 1 1 calc R U . . .
C8 C 0.36033(15) 0.4957(2) 0.4579(2) 0.0155(4) Uani 1 1 d . . . . .
H8A H 0.367480 0.541675 0.535885 0.019 Uiso 1 1 calc R U . . .
H8B H 0.410459 0.424069 0.464113 0.019 Uiso 1 1 calc R U . . .
C5 C 0.17229(16) 0.5222(2) 0.1553(2) 0.0147(4) Uani 1 1 d . . . . .
H5A H 0.221910 0.450301 0.158748 0.018 Uiso 1 1 calc R U . . .
H5B H 0.126717 0.516268 0.077491 0.018 Uiso 1 1 calc R U . . .
C6 C 0.11958(15) 0.5024(2) 0.2567(2) 0.0151(4) Uani 1 1 d . . . . .
H6A H 0.060972 0.559755 0.242518 0.018 Uiso 1 1 calc R U . . .
H6B H 0.100704 0.404610 0.261010 0.018 Uiso 1 1 calc R U . . .
C4 C 0.15354(16) 0.9794(2) 0.2831(2) 0.0165(4) Uani 1 1 d . . . . .
H4C H 0.168169 1.031697 0.358529 0.020 Uiso 1 1 calc R U . . .
H4D H 0.097548 1.022326 0.229701 0.020 Uiso 1 1 calc R U . . .
C3 C 0.24020(15) 0.9796(2) 0.2251(2) 0.0148(4) Uani 1 1 d . . . . .
H3A H 0.222014 0.942247 0.143521 0.018 Uiso 1 1 calc R U . . .
H3B H 0.264373 1.074757 0.221079 0.018 Uiso 1 1 calc R U . . .
I1 I 0.56832(2) 0.78978(2) 0.29405(2) 0.01515(4) Uani 1 1 d . . . . .
H1 H 0.360(2) 0.871(3) 0.265(3) 0.023 Uiso 1 1 d . U . . .
H3 H 0.152(2) 0.565(3) 0.426(3) 0.023 Uiso 1 1 d . U . . .
H2A H 0.098(2) 0.798(3) 0.245(3) 0.023 Uiso 1 1 d . U . . .
H4A H 0.418(2) 0.641(3) 0.380(3) 0.023 Uiso 1 1 d . U . . .
H2B H 0.099(2) 0.817(3) 0.361(3) 0.023 Uiso 1 1 d . U . . .
H4B H 0.370(2) 0.558(3) 0.303(3) 0.023 Uiso 1 1 d . U . . .
H2 H 0.235(2) 0.692(3) 0.101(3) 0.023 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.8920(15) . ?
Co1 O2 1.9176(15) . ?
Co1 N2 1.9509(19) . ?
Co1 N3 1.9618(18) . ?
Co1 N4 1.9469(18) . ?
Co1 N1 1.9544(18) . ?
O1 C1 1.430(2) . ?
O2 C5 1.433(3) . ?
O2 H2 0.95(3) . ?
N2 C4 1.483(3) . ?
N2 H2A 0.82(3) . ?
N2 H2B 0.87(3) . ?
N3 C7 1.502(3) . ?
N3 C6 1.493(3) . ?
N3 H3 0.87(3) . ?
N4 C8 1.476(3) . ?
N4 H4A 0.80(3) . ?
N4 H4B 0.79(3) . ?
N1 C2 1.494(3) . ?
N1 C3 1.484(3) . ?
N1 H1 0.83(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.505(3) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.505(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.507(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C4 C3 1.503(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

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 O2 179.73(7) . . ?
O1 Co1 N2 92.65(8) . . ?
O1 Co1 N3 94.87(7) . . ?
O1 Co1 N4 89.73(8) . . ?
O1 Co1 N1 85.69(7) . . ?
O2 Co1 N2 87.14(8) . . ?
O2 Co1 N3 85.32(7) . . ?
O2 Co1 N4 90.48(7) . . ?
O2 Co1 N1 94.12(7) . . ?
N2 Co1 N3 94.24(8) . . ?
N2 Co1 N1 85.53(8) . . ?
N4 Co1 N2 177.14(9) . . ?
N4 Co1 N3 83.96(8) . . ?
N4 Co1 N1 96.24(8) . . ?
N1 Co1 N3 179.40(8) . . ?
C1 O1 Co1 108.58(12) . . ?
Co1 O2 H2 132.1(17) . . ?
C5 O2 Co1 113.83(13) . . ?
C5 O2 H2 112.2(17) . . ?
Co1 N2 H2A 107(2) . . ?
Co1 N2 H2B 112.2(19) . . ?
C4 N2 Co1 111.09(13) . . ?
C4 N2 H2A 108(2) . . ?
C4 N2 H2B 114.5(19) . . ?
H2A N2 H2B 104(3) . . ?
Co1 N3 H3 107.9(19) . . ?
C7 N3 Co1 111.04(13) . . ?
C7 N3 H3 110.8(19) . . ?
C6 N3 Co1 106.53(13) . . ?
C6 N3 C7 111.47(17) . . ?
C6 N3 H3 108.9(18) . . ?
Co1 N4 H4A 114(2) . . ?
Co1 N4 H4B 110(2) . . ?
C8 N4 Co1 107.63(13) . . ?
C8 N4 H4A 111(2) . . ?
C8 N4 H4B 108(2) . . ?
H4A N4 H4B 105(3) . . ?
Co1 N1 H1 110(2) . . ?
C2 N1 Co1 109.97(13) . . ?
C2 N1 H1 106(2) . . ?
C3 N1 Co1 107.17(13) . . ?
C3 N1 C2 111.96(17) . . ?
C3 N1 H1 111(2) . . ?
O1 C1 H1A 110.1 . . ?
O1 C1 H1B 110.1 . . ?
O1 C1 C2 108.19(17) . . ?
H1A C1 H1B 108.4 . . ?
C2 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
N1 C2 C1 108.18(17) . . ?
N1 C2 H2C 110.1 . . ?
N1 C2 H2D 110.1 . . ?
C1 C2 H2C 110.1 . . ?
C1 C2 H2D 110.1 . . ?
H2C C2 H2D 108.4 . . ?
N3 C7 H7A 109.8 . . ?
N3 C7 H7B 109.8 . . ?
N3 C7 C8 109.54(18) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
N4 C8 C7 105.57(17) . . ?
N4 C8 H8A 110.6 . . ?
N4 C8 H8B 110.6 . . ?
C7 C8 H8A 110.6 . . ?
C7 C8 H8B 110.6 . . ?
H8A C8 H8B 108.8 . . ?
O2 C5 H5A 110.4 . . ?
O2 C5 H5B 110.4 . . ?
O2 C5 C6 106.54(17) . . ?
H5A C5 H5B 108.6 . . ?
C6 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
N3 C6 C5 108.14(17) . . ?
N3 C6 H6A 110.1 . . ?
N3 C6 H6B 110.1 . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
N2 C4 H4C 110.4 . . ?
N2 C4 H4D 110.4 . . ?
N2 C4 C3 106.68(17) . . ?
H4C C4 H4D 108.6 . . ?
C3 C4 H4C 110.4 . . ?
C3 C4 H4D 110.4 . . ?
N1 C3 C4 107.17(18) . . ?
N1 C3 H3A 110.3 . . ?
N1 C3 H3B 110.3 . . ?
C4 C3 H3A 110.3 . . ?
C4 C3 H3B 110.3 . . ?
H3A C3 H3B 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C2 47.30(19) . . . . ?
Co1 O2 C5 C6 30.4(2) . . . . ?
Co1 N2 C4 C3 30.8(2) . . . . ?
Co1 N3 C7 C8 15.9(2) . . . . ?
Co1 N3 C6 C5 42.2(2) . . . . ?
Co1 N4 C8 C7 50.43(19) . . . . ?
Co1 N1 C2 C1 18.1(2) . . . . ?
Co1 N1 C3 C4 45.90(19) . . . . ?
O1 C1 C2 N1 -42.1(2) . . . . ?
O2 C5 C6 N3 -47.1(2) . . . . ?
N2 Co1 O1 C1 -115.27(14) . . . . ?
N2 C4 C3 N1 -49.8(2) . . . . ?
N3 Co1 O1 C1 150.24(13) . . . . ?
N3 C7 C8 N4 -42.5(2) . . . . ?
N4 Co1 O1 C1 66.32(14) . . . . ?
N1 Co1 O1 C1 -29.96(14) . . . . ?
C2 N1 C3 C4 -74.8(2) . . . . ?
C7 N3 C6 C5 -79.1(2) . . . . ?
C6 N3 C7 C8 134.54(19) . . . . ?
C3 N1 C2 C1 137.10(18) . . . . ?

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

data_rzama
_database_code_depnum_ccdc_archive 'CCDC 2163488'
loop_
_audit_author_name
_audit_author_address
'Matthew Polson'
;Univeristy of Canterbury
New Zealand
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_audit_creation_date             2022-02-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H24 Cl3 Co N4 O, 2(C F3 O3 S)'
_chemical_formula_sum            'C10 H24 Cl3 Co F6 N4 O7 S2'
_chemical_formula_weight         655.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2797(2)
_cell_length_b                   19.2548(4)
_cell_length_c                   12.9988(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.284(2)
_cell_angle_gamma                90
_cell_volume                     2428.54(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6899
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      76.2890
_cell_measurement_theta_min      4.2290
_shelx_estimated_absorpt_T_max   0.632
_shelx_estimated_absorpt_T_min   0.140
_exptl_absorpt_coefficient_mu    11.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.229
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent pale blue'
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0619
1 0 -1 0.0305
-1 0 1 0.0159
0 -1 0 0.0866
1 5 -4 0.0698
-1 -1 -5 0.1267

_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.046
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13412
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.407
_diffrn_reflns_theta_min         4.273
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  28.00   1.00    2.00    --  -40.50  37.00  60.00   68
  2  ω     13.00  44.00   1.00    2.00    --   42.06 -99.00-150.00   31
  3  ω     46.00  77.00   1.00    4.82    --  111.00 -30.00-180.00   31
  4  ω     37.00  90.00   1.00    4.82    --  111.00 -30.00-120.00   53
  5  ω     54.00  95.00   1.00    4.82    --  111.00 -94.00   0.00   41
  6  ω     86.00 116.00   1.00    4.82    --  111.00-111.00 -30.00   30
  7  ω     72.00 102.00   1.00    4.82    --  111.00 -94.00  30.00   30
  8  ω     36.00  78.00   1.00    4.82    --  111.00 -30.00  30.00   42
  9  ω     30.00  65.00   1.00    4.82    --  111.00 -94.00  30.00   35
 10  ω     62.00 112.00   1.00    4.82    --  111.00-111.00-150.00   50
 11  ω     89.00 136.00   1.00    4.82    --  111.00  45.00   0.00   47
 12  ω    102.00 138.00   1.00    4.82    --  111.00 111.00 -60.00   36
 13  ω    101.00 178.00   1.00    4.82    --  111.00 111.00 -30.00   77
 14  ω    153.00 178.00   1.00    4.82    --  111.00 111.00  90.00   25
 15  ω    104.00 150.00   1.00    4.82    --  111.00 178.00  30.00   46
 16  ω     58.00  85.00   1.00    4.82    --  111.00 178.00  30.00   27
 17  ω     57.00 139.00   1.00    4.82    --  111.00 178.00   0.00   82
 18  ω    -49.00  31.00   1.00    2.00    --  -40.50  37.00-180.00   80
 19  ω    -96.00 -20.00   1.00    2.00    --  -40.50 125.00  60.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4443
_reflns_number_total             5040
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5040
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+0.5395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0862
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H,H,H) groups
2. Restrained distances
 O1-H1A = O1-H1B = N2-H2A = N2-H2B = N3-H3 = N1-H1 = N4-H4A = N4-H4B
 0.9 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C6(H6A,H6B), C7(H7A,H7B), C3(H3A,H3B), C4(H4C,H4D), C2(H2C,H2D),
 C5(H5A,H5B), C1(H1C,H1D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.80745(4) 0.32800(2) 0.30370(3) 0.01911(9) Uani 1 1 d . . . . .
Cl1 Cl 0.95796(6) 0.24210(3) 0.33682(4) 0.02618(12) Uani 1 1 d . . . . .
S1 S 0.77274(6) 0.56822(3) 0.37769(5) 0.02448(12) Uani 1 1 d . . . . .
S2 S 0.31983(6) 0.36115(3) 0.14114(4) 0.02278(12) Uani 1 1 d . . . . .
Cl2 Cl 0.83590(7) 0.26847(4) -0.05143(5) 0.03789(15) Uani 1 1 d . . . . .
Cl3 Cl 0.81706(8) 0.41223(3) 0.72199(5) 0.03642(15) Uani 1 1 d . . . . .
O1 O 0.67333(18) 0.40353(9) 0.27123(14) 0.0248(3) Uani 1 1 d D . . . .
O5 O 0.39276(18) 0.31793(9) 0.08668(14) 0.0270(4) Uani 1 1 d . . . . .
F3 F 0.54440(18) 0.51743(9) 0.39119(16) 0.0446(4) Uani 1 1 d . . . . .
O6 O 0.40654(18) 0.38495(10) 0.24748(14) 0.0295(4) Uani 1 1 d . . . . .
O3 O 0.83207(19) 0.63709(9) 0.39297(14) 0.0292(4) Uani 1 1 d . . . . .
F2 F 0.6344(2) 0.59756(10) 0.50853(16) 0.0524(5) Uani 1 1 d . . . . .
F1 F 0.53061(19) 0.62465(11) 0.34122(19) 0.0556(5) Uani 1 1 d . . . . .
O2 O 0.7302(2) 0.54162(10) 0.26764(14) 0.0327(4) Uani 1 1 d . . . . .
O7 O 0.18626(19) 0.33665(10) 0.13526(15) 0.0337(4) Uani 1 1 d . . . . .
O4 O 0.84873(19) 0.51840(9) 0.45842(15) 0.0314(4) Uani 1 1 d . . . . .
F6 F 0.2125(2) 0.48473(10) 0.09928(16) 0.0576(6) Uani 1 1 d . . . . .
F5 F 0.2094(3) 0.42747(11) -0.04225(15) 0.0694(7) Uani 1 1 d . . . . .
N3 N 0.7756(2) 0.30713(10) 0.44374(15) 0.0211(4) Uani 1 1 d D . . . .
N4 N 0.6603(2) 0.26066(10) 0.23805(16) 0.0231(4) Uani 1 1 d D . . . .
F4 F 0.3992(3) 0.47139(12) 0.0608(2) 0.0739(7) Uani 1 1 d . . . . .
N1 N 0.8420(2) 0.34800(11) 0.16403(15) 0.0236(4) Uani 1 1 d D . . . .
N2 N 0.9594(2) 0.39148(11) 0.37121(15) 0.0224(4) Uani 1 1 d D . . . .
C8 C 0.6316(3) 0.22099(13) 0.32653(19) 0.0277(5) Uani 1 1 d . . . . .
H8A H 0.700501 0.183586 0.353620 0.033 Uiso 1 1 calc R U . . .
H8B H 0.538802 0.199695 0.299049 0.033 Uiso 1 1 calc R U . . .
C6 C 0.7904(3) 0.36523(12) 0.52178(18) 0.0252(5) Uani 1 1 d . . . . .
H6A H 0.721552 0.401557 0.487456 0.030 Uiso 1 1 calc R U . . .
H6B H 0.883154 0.385995 0.538489 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6394(2) 0.27178(13) 0.41682(19) 0.0257(5) Uani 1 1 d . . . . .
H7A H 0.563633 0.306075 0.392469 0.031 Uiso 1 1 calc R U . . .
H7B H 0.632066 0.247068 0.481470 0.031 Uiso 1 1 calc R U . . .
C3 C 0.9300(3) 0.41134(13) 0.18259(19) 0.0267(5) Uani 1 1 d . . . . .
H3A H 0.873074 0.453427 0.177960 0.032 Uiso 1 1 calc R U . . .
H3B H 0.975697 0.414683 0.126584 0.032 Uiso 1 1 calc R U . . .
C4 C 1.0367(3) 0.40565(14) 0.29467(19) 0.0271(5) Uani 1 1 d . . . . .
H4C H 1.101852 0.367364 0.296810 0.033 Uiso 1 1 calc R U . . .
H4D H 1.089495 0.449471 0.314468 0.033 Uiso 1 1 calc R U . . .
C2 C 0.7215(3) 0.35217(14) 0.06253(19) 0.0280(5) Uani 1 1 d . . . . .
H2C H 0.670583 0.395682 0.063571 0.034 Uiso 1 1 calc R U . . .
H2D H 0.658769 0.312858 0.060980 0.034 Uiso 1 1 calc R U . . .
C5 C 0.7706(3) 0.34181(13) 0.62730(18) 0.0269(5) Uani 1 1 d . . . . .
H5A H 0.829474 0.300962 0.657160 0.032 Uiso 1 1 calc R U . . .
H5B H 0.673316 0.328552 0.613675 0.032 Uiso 1 1 calc R U . . .
C1 C 0.7599(3) 0.35047(13) -0.04044(19) 0.0287(5) Uani 1 1 d . . . . .
H1C H 0.826010 0.388273 -0.038417 0.034 Uiso 1 1 calc R U . . .
H1D H 0.676587 0.357806 -0.104779 0.034 Uiso 1 1 calc R U . . .
C9 C 0.6114(3) 0.57783(14) 0.4064(2) 0.0336(6) Uani 1 1 d . . . . .
C10 C 0.2842(4) 0.44060(15) 0.0600(2) 0.0408(7) Uani 1 1 d . . . . .
H4A H 0.584(3) 0.281(2) 0.196(3) 0.061 Uiso 1 1 d D U . . .
H1A H 0.586(2) 0.398(2) 0.264(3) 0.061 Uiso 1 1 d D U . . .
H3 H 0.843(3) 0.2754(17) 0.472(3) 0.061 Uiso 1 1 d D U . . .
H4B H 0.691(4) 0.2321(18) 0.198(3) 0.061 Uiso 1 1 d D U . . .
H1 H 0.894(4) 0.3100(15) 0.163(3) 0.061 Uiso 1 1 d D U . . .
H2A H 1.013(4) 0.369(2) 0.431(2) 0.061 Uiso 1 1 d D U . . .
H2B H 0.929(4) 0.4309(14) 0.392(3) 0.061 Uiso 1 1 d D U . . .
H1B H 0.698(4) 0.4470(12) 0.269(3) 0.061 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.2079(6) . ?
Co1 O1 1.9518(18) . ?
Co1 N3 1.9940(19) . ?
Co1 N4 1.961(2) . ?
Co1 N1 1.9989(19) . ?
Co1 N2 1.949(2) . ?
S1 O3 1.4456(18) . ?
S1 O2 1.4445(18) . ?
S1 O4 1.4458(18) . ?
S1 C9 1.825(3) . ?
S2 O5 1.4514(17) . ?
S2 O6 1.4496(18) . ?
S2 O7 1.4298(19) . ?
S2 C10 1.825(3) . ?
Cl2 C1 1.788(3) . ?
Cl3 C5 1.787(2) . ?
O1 H1A 0.878(19) . ?
O1 H1B 0.881(19) . ?
F3 C9 1.333(3) . ?
F2 C9 1.326(3) . ?
F1 C9 1.325(3) . ?
F6 C10 1.332(3) . ?
F5 C10 1.322(4) . ?
N3 C6 1.484(3) . ?
N3 C7 1.491(3) . ?
N3 H3 0.904(19) . ?
N4 C8 1.489(3) . ?
N4 H4A 0.888(19) . ?
N4 H4B 0.887(19) . ?
F4 C10 1.319(4) . ?
N1 C3 1.490(3) . ?
N1 C2 1.484(3) . ?
N1 H1 0.909(19) . ?
N2 C4 1.490(3) . ?
N2 H2A 0.896(18) . ?
N2 H2B 0.897(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.509(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.520(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.511(3) . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C2 C1 1.516(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C1 H1C 0.9900 . ?
C1 H1D 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
O1 Co1 Cl1 178.83(6) . . ?
O1 Co1 N3 91.74(8) . . ?
O1 Co1 N4 90.59(8) . . ?
O1 Co1 N1 89.12(8) . . ?
N3 Co1 Cl1 89.24(6) . . ?
N3 Co1 N1 179.12(8) . . ?
N4 Co1 Cl1 88.84(6) . . ?
N4 Co1 N3 85.89(8) . . ?
N4 Co1 N1 94.30(8) . . ?
N1 Co1 Cl1 89.90(6) . . ?
N2 Co1 Cl1 88.63(6) . . ?
N2 Co1 O1 91.95(8) . . ?
N2 Co1 N3 93.68(8) . . ?
N2 Co1 N4 177.44(9) . . ?
N2 Co1 N1 86.10(8) . . ?
O3 S1 O4 113.99(11) . . ?
O3 S1 C9 104.45(12) . . ?
O2 S1 O3 115.93(11) . . ?
O2 S1 O4 113.45(12) . . ?
O2 S1 C9 103.88(13) . . ?
O4 S1 C9 103.21(12) . . ?
O5 S2 C10 103.66(12) . . ?
O6 S2 O5 113.10(11) . . ?
O6 S2 C10 103.23(13) . . ?
O7 S2 O5 115.24(11) . . ?
O7 S2 O6 115.63(11) . . ?
O7 S2 C10 103.87(14) . . ?
Co1 O1 H1A 124(3) . . ?
Co1 O1 H1B 122(3) . . ?
H1A O1 H1B 114(4) . . ?
Co1 N3 H3 100(3) . . ?
C6 N3 Co1 117.49(14) . . ?
C6 N3 C7 112.38(18) . . ?
C6 N3 H3 110(3) . . ?
C7 N3 Co1 107.60(13) . . ?
C7 N3 H3 109(3) . . ?
Co1 N4 H4A 112(3) . . ?
Co1 N4 H4B 107(3) . . ?
C8 N4 Co1 108.92(14) . . ?
C8 N4 H4A 110(3) . . ?
C8 N4 H4B 110(3) . . ?
H4A N4 H4B 109(3) . . ?
Co1 N1 H1 98(3) . . ?
C3 N1 Co1 106.93(14) . . ?
C3 N1 H1 109(3) . . ?
C2 N1 Co1 118.13(15) . . ?
C2 N1 C3 112.57(19) . . ?
C2 N1 H1 111(3) . . ?
Co1 N2 H2A 105(3) . . ?
Co1 N2 H2B 111(3) . . ?
C4 N2 Co1 109.83(15) . . ?
C4 N2 H2A 111(3) . . ?
C4 N2 H2B 111(3) . . ?
H2A N2 H2B 109(3) . . ?
N4 C8 H8A 110.3 . . ?
N4 C8 H8B 110.3 . . ?
N4 C8 C7 107.16(19) . . ?
H8A C8 H8B 108.5 . . ?
C7 C8 H8A 110.3 . . ?
C7 C8 H8B 110.3 . . ?
N3 C6 H6A 109.1 . . ?
N3 C6 H6B 109.1 . . ?
N3 C6 C5 112.29(19) . . ?
H6A C6 H6B 107.9 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
N3 C7 C8 106.45(19) . . ?
N3 C7 H7A 110.4 . . ?
N3 C7 H7B 110.4 . . ?
C8 C7 H7A 110.4 . . ?
C8 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
N1 C3 H3A 110.1 . . ?
N1 C3 H3B 110.1 . . ?
N1 C3 C4 107.80(19) . . ?
H3A C3 H3B 108.5 . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
N2 C4 C3 106.25(19) . . ?
N2 C4 H4C 110.5 . . ?
N2 C4 H4D 110.5 . . ?
C3 C4 H4C 110.5 . . ?
C3 C4 H4D 110.5 . . ?
H4C C4 H4D 108.7 . . ?
N1 C2 H2C 108.9 . . ?
N1 C2 H2D 108.9 . . ?
N1 C2 C1 113.5(2) . . ?
H2C C2 H2D 107.7 . . ?
C1 C2 H2C 108.9 . . ?
C1 C2 H2D 108.9 . . ?
Cl3 C5 H5A 110.1 . . ?
Cl3 C5 H5B 110.1 . . ?
C6 C5 Cl3 108.15(17) . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
Cl2 C1 H1C 109.7 . . ?
Cl2 C1 H1D 109.7 . . ?
C2 C1 Cl2 109.74(18) . . ?
C2 C1 H1C 109.7 . . ?
C2 C1 H1D 109.7 . . ?
H1C C1 H1D 108.2 . . ?
F3 C9 S1 109.96(19) . . ?
F2 C9 S1 111.1(2) . . ?
F2 C9 F3 108.1(2) . . ?
F1 C9 S1 111.02(19) . . ?
F1 C9 F3 108.4(2) . . ?
F1 C9 F2 108.2(2) . . ?
F6 C10 S2 110.1(2) . . ?
F5 C10 S2 111.1(2) . . ?
F5 C10 F6 107.2(3) . . ?
F4 C10 S2 111.3(2) . . ?
F4 C10 F6 108.6(3) . . ?
F4 C10 F5 108.4(3) . . ?

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 N3 C6 C5 -177.11(16) . . . . ?
Co1 N3 C7 C8 41.7(2) . . . . ?
Co1 N4 C8 C7 39.5(2) . . . . ?
Co1 N1 C3 C4 40.9(2) . . . . ?
Co1 N1 C2 C1 -166.35(17) . . . . ?
Co1 N2 C4 C3 38.9(2) . . . . ?
O5 S2 C10 F6 177.9(2) . . . . ?
O5 S2 C10 F5 59.3(3) . . . . ?
O5 S2 C10 F4 -61.6(2) . . . . ?
O6 S2 C10 F6 -63.9(3) . . . . ?
O6 S2 C10 F5 177.5(2) . . . . ?
O6 S2 C10 F4 56.5(2) . . . . ?
O3 S1 C9 F3 177.92(18) . . . . ?
O3 S1 C9 F2 -62.4(2) . . . . ?
O3 S1 C9 F1 58.0(2) . . . . ?
O2 S1 C9 F3 56.0(2) . . . . ?
O2 S1 C9 F2 175.64(19) . . . . ?
O2 S1 C9 F1 -63.9(2) . . . . ?
O7 S2 C10 F6 57.1(3) . . . . ?
O7 S2 C10 F5 -61.5(3) . . . . ?
O7 S2 C10 F4 177.6(2) . . . . ?
O4 S1 C9 F3 -62.6(2) . . . . ?
O4 S1 C9 F2 57.0(2) . . . . ?
O4 S1 C9 F1 177.5(2) . . . . ?
N3 C6 C5 Cl3 171.04(17) . . . . ?
N4 C8 C7 N3 -53.4(2) . . . . ?
N1 C3 C4 N2 -52.5(2) . . . . ?
N1 C2 C1 Cl2 64.6(3) . . . . ?
C6 N3 C7 C8 172.60(19) . . . . ?
C7 N3 C6 C5 57.2(3) . . . . ?
C3 N1 C2 C1 68.2(3) . . . . ?
C2 N1 C3 C4 172.19(19) . . . . ?

_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
;
####################################################################### 
# 
# 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_exp76a
_database_code_depnum_ccdc_archive 'CCDC 2163484'
loop_
_audit_author_name
_audit_author_address
'Matthew Polson'
;Univeristy of Canterbury
New Zealand
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_audit_creation_date             2022-03-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H22 Cl5 Co N4 O2 Zn2'
_chemical_formula_sum            'C8 H22 Cl5 Co N4 O2 Zn2'
_chemical_formula_weight         573.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 S O2'
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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0188(6)
_cell_length_b                   9.4646(6)
_cell_length_c                   13.1434(8)
_cell_angle_alpha                76.033(5)
_cell_angle_beta                 79.660(5)
_cell_angle_gamma                74.106(6)
_cell_volume                     924.12(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9138
_cell_measurement_temperature    202(110)
_cell_measurement_theta_max      76.5954
_cell_measurement_theta_min      3.4882
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.711
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1529
_exptl_crystal_size_mid          0.1025
_exptl_crystal_size_min          0.0697
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16321
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.493
_diffrn_reflns_theta_min         3.491
_diffrn_ambient_temperature      202(110)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -116.00   -5.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -19.0000  150.0000 111

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000  -30.0000 82

#__ type_ start__ end____ width___ exp.time_
  3 omega  -92.00   -2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  125.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6255 -125.0000   30.0000 73

#__ type_ start__ end____ width___ exp.time_
  5 omega   12.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6255   77.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
  6 omega   71.00  178.00   1.0000    3.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000  150.0000 107

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00   91.00   1.0000    3.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  8 omega   41.00  122.00   1.0000    3.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000    0.0000 81

#__ type_ start__ end____ width___ exp.time_
  9 omega   94.00  178.00   1.0000    3.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
 10 omega   41.00  122.00   1.0000    3.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  150.0000 81

#__ type_ start__ end____ width___ exp.time_
 11 omega   41.00  122.00   1.0000    3.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -90.0000 81

#__ type_ start__ end____ width___ exp.time_
 12 omega   89.00  178.00   1.0000    3.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -180.0000 89

#__ type_ start__ end____ width___ exp.time_
 13 omega   31.00  109.00   1.0000    3.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   30.0000 78

#__ type_ start__ end____ width___ exp.time_
 14 omega   41.00   98.00   1.0000    3.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  120.0000 57

#__ type_ start__ end____ width___ exp.time_
 15 omega   31.00  109.00   1.0000    3.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  150.0000 78

#__ type_ start__ end____ width___ exp.time_
 16 omega   31.00  109.00   1.0000    3.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   60.0000 78

#__ type_ start__ end____ width___ exp.time_
 17 omega   31.00  109.00   1.0000    3.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -90.0000 78

#__ type_ start__ end____ width___ exp.time_
 18 omega   43.00  137.00   1.0000    3.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
 19 omega   90.00  178.00   1.0000    3.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
 20 omega   38.00   91.00   1.0000    3.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000 -150.0000 53

#__ type_ start__ end____ width___ exp.time_
 21 omega   38.00   91.00   1.0000    3.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 22 omega   85.00  178.00   1.0000    3.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
 23 omega   12.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6255   77.0000   90.0000 102

#__ type_ start__ end____ width___ exp.time_
 24 omega   17.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6255   57.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
 25 omega   17.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6255   57.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
 26 omega   17.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6255   57.0000  -60.0000 94

#__ type_ start__ end____ width___ exp.time_
 27 omega   12.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6255   77.0000 -120.0000 102

#__ type_ start__ end____ width___ exp.time_
 28 omega   12.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6255   77.0000  -60.0000 102

#__ type_ start__ end____ width___ exp.time_
 29 omega    1.00   81.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6255  -99.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
 30 omega   85.00  178.00   1.0000    3.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
 31 omega   85.00  178.00   1.0000    3.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
 32 omega   81.00  178.00   1.0000    3.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
 33 omega   85.00  178.00   1.0000    3.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 93

#__ type_ start__ end____ width___ exp.time_
 34 omega   85.00  178.00   1.0000    3.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
 35 omega   85.00  178.00   1.0000    3.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 93

#__ type_ start__ end____ width___ exp.time_
 36 omega   81.00  178.00   1.0000    3.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -180.0000 97

#__ type_ start__ end____ width___ exp.time_
 37 omega   90.00  178.00   1.0000    3.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  -30.0000 88
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0212294000
_diffrn_orient_matrix_UB_12      -0.1412496000
_diffrn_orient_matrix_UB_13      0.0836716000
_diffrn_orient_matrix_UB_21      0.1689333000
_diffrn_orient_matrix_UB_22      -0.0042628000
_diffrn_orient_matrix_UB_23      0.0422027000
_diffrn_orient_matrix_UB_31      -0.1072916000
_diffrn_orient_matrix_UB_32      0.0995289000
_diffrn_orient_matrix_UB_33      0.0776216000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3228
_reflns_number_total             3394
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.001
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.278
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3394
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0765
_refine_ls_restrained_S_all      1.211
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+43.1033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2485
_refine_ls_wR_factor_ref         0.2492
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
2. Restrained distances
 H1B-N1
 0.86 with sigma of 0.02
 H1A-N1
 0.86 with sigma of 0.02
 H2-N2
 0.86 with sigma of 0.02
 H3-N3
 0.86 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 N3(H3), N2(H2)
3.b Secondary CH2 refined with riding coordinates:
 N4(H4A,H4B), N1(H1A,H1B), C8(H8A,H8B), C7(H7A,H7B), C2(H2A,H2B), C1(H1C,H1D),
 C5(H5A,H5B), C6(H6A,H6B), C4(H4C,H4D), C3(H3A,H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.3401(2) 1.0635(2) 0.18179(15) 0.0205(4) Uani 1 1 d . . . . .
Zn1 Zn 0.3634(2) 0.34708(19) 0.34476(14) 0.0183(4) Uani 1 1 d . . . . .
Co1 Co 0.1803(2) 0.7300(2) 0.24398(16) 0.0133(5) Uani 1 1 d . . . . .
Cl4 Cl 0.6082(4) 0.9105(4) 0.1752(4) 0.0365(9) Uani 1 1 d . . . . .
Cl5 Cl 0.2680(4) 1.2681(4) 0.0607(3) 0.0266(7) Uani 1 1 d . . . . .
Cl1 Cl 0.3430(4) 0.3516(4) 0.5182(2) 0.0224(7) Uani 1 1 d . . . . .
Cl2 Cl 0.2948(4) 0.1274(4) 0.3466(3) 0.0271(7) Uani 1 1 d . . . . .
Cl3 Cl 0.6237(4) 0.3705(4) 0.2560(3) 0.0260(7) Uani 1 1 d . . . . .
O2 O 0.1683(11) 0.9408(9) 0.2015(7) 0.0189(19) Uani 1 1 d . . . . .
O1 O 0.1831(11) 0.5204(10) 0.2848(7) 0.0192(19) Uani 1 1 d . . . . .
N4 N 0.3740(13) 0.6869(12) 0.1328(9) 0.018(2) Uani 1 1 d . . . . .
H4A H 0.428757 0.761004 0.115364 0.022 Uiso 1 1 calc R U . . .
H4B H 0.450174 0.602679 0.157216 0.022 Uiso 1 1 calc R U . . .
N3 N 0.0259(13) 0.7353(12) 0.1412(8) 0.018(2) Uani 1 1 d D . . . .
H3 H -0.080397 0.815367 0.148002 0.022 Uiso 1 1 calc DR U . . .
N2 N -0.0135(13) 0.7875(12) 0.3535(8) 0.017(2) Uani 1 1 d D . . . .
H2 H -0.111491 0.746807 0.349215 0.021 Uiso 1 1 calc DR U . . .
N1 N 0.3345(13) 0.7079(12) 0.3491(8) 0.018(2) Uani 1 1 d D . . . .
H1A H 0.396697 0.613367 0.362943 0.022 Uiso 1 1 calc DR U . . .
H1B H 0.408565 0.766527 0.323390 0.022 Uiso 1 1 calc DR U . . .
C8 C 0.3119(17) 0.6705(15) 0.0373(10) 0.018(3) Uani 1 1 d . . . . .
H8A H 0.311119 0.566817 0.041857 0.022 Uiso 1 1 calc R U . . .
H8B H 0.387060 0.702171 -0.025789 0.022 Uiso 1 1 calc R U . . .
C7 C 0.1266(18) 0.7709(16) 0.0346(11) 0.025(3) Uani 1 1 d . . . . .
H7A H 0.130288 0.875668 0.017650 0.030 Uiso 1 1 calc R U . . .
H7B H 0.070743 0.752498 -0.018951 0.030 Uiso 1 1 calc R U . . .
C2 C -0.0226(17) 0.5859(15) 0.1607(10) 0.020(3) Uani 1 1 d . . . . .
H2A H -0.146239 0.602483 0.156531 0.024 Uiso 1 1 calc R U . . .
H2B H 0.042522 0.529700 0.107468 0.024 Uiso 1 1 calc R U . . .
C1 C 0.0200(15) 0.4992(15) 0.2687(10) 0.019(3) Uani 1 1 d . . . . .
H1C H -0.071672 0.534684 0.322179 0.022 Uiso 1 1 calc R U . . .
H1D H 0.028884 0.393433 0.273916 0.022 Uiso 1 1 calc R U . . .
C5 C -0.0724(17) 0.9563(14) 0.3383(11) 0.022(3) Uani 1 1 d . . . . .
H5A H -0.023412 0.991089 0.387286 0.027 Uiso 1 1 calc R U . . .
H5B H -0.198761 0.987291 0.351233 0.027 Uiso 1 1 calc R U . . .
C6 C -0.0094(16) 1.0219(14) 0.2254(11) 0.019(3) Uani 1 1 d . . . . .
H6A H -0.082408 1.011978 0.177392 0.023 Uiso 1 1 calc R U . . .
H6B H -0.015092 1.127624 0.217771 0.023 Uiso 1 1 calc R U . . .
C4 C 0.0547(16) 0.7188(15) 0.4561(10) 0.021(3) Uani 1 1 d . . . . .
H4C H 0.063989 0.611623 0.472144 0.025 Uiso 1 1 calc R U . . .
H4D H -0.023569 0.762077 0.512063 0.025 Uiso 1 1 calc R U . . .
C3 C 0.2328(17) 0.7490(15) 0.4483(10) 0.021(3) Uani 1 1 d . . . . .
H3A H 0.221264 0.854153 0.446883 0.025 Uiso 1 1 calc R U . . .
H3B H 0.291329 0.689398 0.508660 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn2 Cl4 2.239(4) . ?
Zn2 Cl5 2.201(4) . ?
Zn2 Cl2 2.328(4) 1_565 ?
Zn2 O2 1.979(9) . ?
Zn1 Cl1 2.266(4) . ?
Zn1 Cl2 2.286(4) . ?
Zn1 Cl3 2.241(3) . ?
Zn1 O1 1.971(9) . ?
Co1 O2 1.918(9) . ?
Co1 O1 1.921(9) . ?
Co1 N4 1.960(10) . ?
Co1 N3 1.973(10) . ?
Co1 N2 1.973(10) . ?
Co1 N1 1.954(11) . ?
O2 C6 1.441(14) . ?
O1 C1 1.435(14) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 C8 1.486(16) . ?
N3 H3 0.9800 . ?
N3 C7 1.498(17) . ?
N3 C2 1.519(16) . ?
N2 H2 0.9800 . ?
N2 C5 1.511(16) . ?
N2 C4 1.479(17) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C3 1.485(16) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.531(19) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.504(18) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.517(19) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C4 C3 1.512(18) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

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
Cl4 Zn2 Cl2 104.14(16) . 1_565 ?
Cl5 Zn2 Cl4 122.23(16) . . ?
Cl5 Zn2 Cl2 109.32(14) . 1_565 ?
O2 Zn2 Cl4 108.2(3) . . ?
O2 Zn2 Cl5 109.8(3) . . ?
O2 Zn2 Cl2 100.9(3) . 1_565 ?
Cl1 Zn1 Cl2 103.71(14) . . ?
Cl3 Zn1 Cl1 112.90(14) . . ?
Cl3 Zn1 Cl2 114.80(14) . . ?
O1 Zn1 Cl1 106.3(3) . . ?
O1 Zn1 Cl2 110.6(3) . . ?
O1 Zn1 Cl3 108.2(3) . . ?
O2 Co1 O1 177.7(4) . . ?
O2 Co1 N4 91.0(4) . . ?
O2 Co1 N3 93.3(4) . . ?
O2 Co1 N2 85.2(4) . . ?
O2 Co1 N1 91.2(4) . . ?
O1 Co1 N4 89.9(4) . . ?
O1 Co1 N3 84.7(4) . . ?
O1 Co1 N2 93.9(4) . . ?
O1 Co1 N1 90.8(4) . . ?
N4 Co1 N3 86.2(4) . . ?
N4 Co1 N2 176.2(5) . . ?
N3 Co1 N2 94.5(4) . . ?
N1 Co1 N4 93.6(4) . . ?
N1 Co1 N3 175.5(5) . . ?
N1 Co1 N2 86.0(4) . . ?
Zn1 Cl2 Zn2 114.28(16) . 1_545 ?
Co1 O2 Zn2 134.0(5) . . ?
C6 O2 Zn2 113.4(7) . . ?
C6 O2 Co1 108.6(7) . . ?
Co1 O1 Zn1 130.6(4) . . ?
C1 O1 Zn1 120.0(8) . . ?
C1 O1 Co1 109.3(7) . . ?
Co1 N4 H4A 109.3 . . ?
Co1 N4 H4B 109.3 . . ?
H4A N4 H4B 108.0 . . ?
C8 N4 Co1 111.6(7) . . ?
C8 N4 H4A 109.3 . . ?
C8 N4 H4B 109.3 . . ?
Co1 N3 H3 109.5 . . ?
C7 N3 Co1 105.6(8) . . ?
C7 N3 H3 109.5 . . ?
C7 N3 C2 112.3(10) . . ?
C2 N3 Co1 110.3(7) . . ?
C2 N3 H3 109.5 . . ?
Co1 N2 H2 109.6 . . ?
C5 N2 Co1 110.2(8) . . ?
C5 N2 H2 109.6 . . ?
C4 N2 Co1 106.2(7) . . ?
C4 N2 H2 109.6 . . ?
C4 N2 C5 111.6(10) . . ?
Co1 N1 H1A 109.4 . . ?
Co1 N1 H1B 109.4 . . ?
H1A N1 H1B 108.0 . . ?
C3 N1 Co1 111.0(8) . . ?
C3 N1 H1A 109.4 . . ?
C3 N1 H1B 109.4 . . ?
N4 C8 H8A 110.6 . . ?
N4 C8 H8B 110.6 . . ?
N4 C8 C7 105.9(10) . . ?
H8A C8 H8B 108.7 . . ?
C7 C8 H8A 110.6 . . ?
C7 C8 H8B 110.6 . . ?
N3 C7 C8 108.1(11) . . ?
N3 C7 H7A 110.1 . . ?
N3 C7 H7B 110.1 . . ?
C8 C7 H7A 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
N3 C2 H2A 110.0 . . ?
N3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C1 C2 N3 108.6(10) . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
O1 C1 C2 108.4(10) . . ?
O1 C1 H1C 110.0 . . ?
O1 C1 H1D 110.0 . . ?
C2 C1 H1C 110.0 . . ?
C2 C1 H1D 110.0 . . ?
H1C C1 H1D 108.4 . . ?
N2 C5 H5A 110.2 . . ?
N2 C5 H5B 110.2 . . ?
N2 C5 C6 107.7(10) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
O2 C6 C5 107.7(10) . . ?
O2 C6 H6A 110.2 . . ?
O2 C6 H6B 110.2 . . ?
C5 C6 H6A 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
N2 C4 H4C 110.1 . . ?
N2 C4 H4D 110.1 . . ?
N2 C4 C3 108.0(10) . . ?
H4C C4 H4D 108.4 . . ?
C3 C4 H4C 110.1 . . ?
C3 C4 H4D 110.1 . . ?
N1 C3 C4 107.4(10) . . ?
N1 C3 H3A 110.2 . . ?
N1 C3 H3B 110.2 . . ?
C4 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn2 O2 C6 C5 -112.1(9) . . . . ?
Zn1 O1 C1 C2 -134.6(9) . . . . ?
Co1 O2 C6 C5 48.6(11) . . . . ?
Co1 O1 C1 C2 47.1(11) . . . . ?
Co1 N4 C8 C7 29.8(12) . . . . ?
Co1 N3 C7 C8 46.5(11) . . . . ?
Co1 N3 C2 C1 15.7(12) . . . . ?
Co1 N2 C5 C6 19.7(12) . . . . ?
Co1 N2 C4 C3 46.0(11) . . . . ?
Co1 N1 C3 C4 27.8(12) . . . . ?
N4 C8 C7 N3 -50.0(13) . . . . ?
N3 C2 C1 O1 -40.1(13) . . . . ?
N2 C5 C6 O2 -43.9(13) . . . . ?
N2 C4 C3 N1 -48.6(13) . . . . ?
C7 N3 C2 C1 133.3(11) . . . . ?
C2 N3 C7 C8 -73.8(12) . . . . ?
C5 N2 C4 C3 -74.1(12) . . . . ?
C4 N2 C5 C6 137.4(11) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2 3 8 0.0395 2.0003 3.0000 7.9995 0.2031 0.6627 0.7049
-2 -3 -8 0.0395 -2.0003 -3.0000 -7.9995 -0.2031 -0.6627 -0.7049
-2 4 6 0.0476 -1.9999 4.0000 5.9999 -0.0205 -0.1017 1.0784
2 -4 -6 0.0476 1.9999 -4.0000 -5.9999 0.0205 0.1017 -1.0784
4 1 6 0.0512 4.0002 1.0000 5.9995 0.2758 0.9247 0.1360
-4 -1 -6 0.0512 -4.0002 -1.0000 -5.9995 -0.2758 -0.9247 -0.1360
-4 3 2 0.0546 -4.0000 3.0000 2.0002 -0.1715 -0.6041 0.8830
4 -3 -2 0.0546 4.0000 -3.0000 -2.0002 0.1715 0.6041 -0.8830
2 -2 -7 0.0597 1.9998 -2.0000 -6.9999 -0.3457 0.0509 -0.9570
-2 2 7 0.0597 -1.9998 2.0000 6.9999 0.3457 -0.0509 0.9570
0 -6 -3 0.0348 -0.0000 -6.0000 -2.9997 0.5965 -0.1010 -0.8300
0 6 3 0.0348 0.0000 6.0000 2.9997 -0.5965 0.1010 0.8300
-1 5 5 0.0649 -0.9999 5.0000 4.9998 -0.2667 0.0208 0.9930
1 -5 -5 0.0649 0.9999 -5.0000 -4.9998 0.2667 -0.0208 -0.9930
2 5 -3 0.0541 1.9998 5.0000 -3.0003 -0.9997 0.1899 0.0502
-2 -5 3 0.0541 -1.9998 -5.0000 3.0003 0.9997 -0.1899 -0.0502
-1 4 6 0.0542 -0.9999 4.0000 5.9998 -0.0418 0.0672 0.9711
1 -4 -6 0.0542 0.9999 -4.0000 -5.9998 0.0418 -0.0672 -0.9711

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

data_kjk46a
_database_code_depnum_ccdc_archive 'CCDC 2163490'
loop_
_audit_author_name
_audit_author_address
'Matthew Polson'
;Univeristy of Canterbury
New Zealand
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_audit_creation_date             2022-03-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H24 Cl2 Co N4 O2, Cl, H2 O'
_chemical_formula_sum            'C8 H26 Cl3 Co N4 O3'
_chemical_formula_weight         391.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7046(5)
_cell_length_b                   10.3901(5)
_cell_length_c                   10.4141(6)
_cell_angle_alpha                62.180(5)
_cell_angle_beta                 63.266(5)
_cell_angle_gamma                88.467(4)
_cell_volume                     806.81(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6374
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.6561
_cell_measurement_theta_min      4.9435
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.004
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_exptl_absorpt_special_details   
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.1379
_exptl_crystal_size_mid          0.1054
_exptl_crystal_size_min          0.1017
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14650
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.998
_diffrn_reflns_theta_min         4.948
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2819
_reflns_number_total             3000
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3000
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0603P)²+0.5557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1034
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All N(H) groups, All N(H,H) groups, All O(H,H,H,H,H,H,H) groups
2. Restrained distances
 N2-H2A
 0.86 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C5(H5A,H5B), C3(H3A,H3B), C1(H1B,H1C), C4(H4C,H4D), C6(H6A,H6B),
 C2(H2C,H2D), C8(H8A,H8B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.75293(4) 0.26668(4) 0.49215(5) 0.01395(14) Uani 1 1 d . . . . .
Cl2 Cl 0.76546(7) 0.05964(7) 0.47501(8) 0.02068(17) Uani 1 1 d . . . . .
Cl1 Cl 0.74024(8) 0.47869(7) 0.50513(8) 0.02058(17) Uani 1 1 d . . . . .
Cl3 Cl 0.57315(8) 0.19677(7) 1.00525(8) 0.02491(18) Uani 1 1 d . . . . .
O2 O 0.6240(3) 0.5826(2) 0.1159(3) 0.0271(5) Uani 1 1 d . . . . .
O1 O 0.9315(3) 0.1931(3) 0.8633(3) 0.0331(5) Uani 1 1 d . . . . .
N4 N 0.5650(3) 0.1587(3) 0.7140(3) 0.0173(5) Uani 1 1 d . . . . .
N1 N 0.9014(3) 0.2251(3) 0.5836(3) 0.0187(5) Uani 1 1 d . . . . .
N2 N 0.9427(3) 0.3769(3) 0.2718(3) 0.0182(5) Uani 1 1 d D . . . .
H2A H 0.931(4) 0.460(3) 0.211(4) 0.027 Uiso 1 1 d D U . . .
H2B H 0.958(5) 0.326(4) 0.228(5) 0.027 Uiso 1 1 d . U . . .
N3 N 0.6012(3) 0.3148(3) 0.4059(3) 0.0178(5) Uani 1 1 d . . . . .
H3 H 0.593(4) 0.399(5) 0.389(5) 0.027 Uiso 1 1 d . U . . .
C7 C 0.6396(3) 0.3282(3) 0.2436(3) 0.0221(6) Uani 1 1 d . . . . .
H7A H 0.606214 0.230715 0.262847 0.026 Uiso 1 1 calc R U . . .
H7B H 0.753423 0.362075 0.169165 0.026 Uiso 1 1 calc R U . . .
C5 C 0.8687(4) 0.0776(3) 0.7325(4) 0.0232(6) Uani 1 1 d . . . . .
H5A H 0.896520 0.003920 0.698367 0.028 Uiso 1 1 calc R U . . .
H5B H 0.755989 0.046178 0.812198 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4452(3) 0.2103(3) 0.5429(4) 0.0214(6) Uani 1 1 d . . . . .
H3A H 0.443945 0.113077 0.551812 0.026 Uiso 1 1 calc R U . . .
H3B H 0.361122 0.248510 0.521019 0.026 Uiso 1 1 calc R U . . .
C1 C 1.0645(3) 0.2653(4) 0.4417(4) 0.0251(6) Uani 1 1 d . . . . .
H1B H 1.082995 0.183881 0.419190 0.030 Uiso 1 1 calc R U . . .
H1C H 1.142314 0.283378 0.469193 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4211(3) 0.1970(3) 0.7024(3) 0.0220(6) Uani 1 1 d . . . . .
H4C H 0.407509 0.290843 0.699885 0.026 Uiso 1 1 calc R U . . .
H4D H 0.327684 0.119355 0.797728 0.026 Uiso 1 1 calc R U . . .
C6 C 0.9598(4) 0.0817(4) 0.8169(4) 0.0265(6) Uani 1 1 d . . . . .
H6A H 0.929524 -0.015467 0.915978 0.032 Uiso 1 1 calc R U . . .
H6B H 1.072329 0.101325 0.741717 0.032 Uiso 1 1 calc R U . . .
C2 C 1.0797(3) 0.4040(4) 0.2906(4) 0.0255(6) Uani 1 1 d . . . . .
H2C H 1.079129 0.489504 0.305411 0.031 Uiso 1 1 calc R U . . .
H2D H 1.178289 0.423922 0.191938 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5581(4) 0.4368(3) 0.1620(4) 0.0235(6) Uani 1 1 d . . . . .
H8A H 0.574322 0.435225 0.063862 0.028 Uiso 1 1 calc R U . . .
H8B H 0.445035 0.408973 0.239235 0.028 Uiso 1 1 calc R U . . .
O3 O 0.9390(3) 0.6725(3) 0.0217(3) 0.0264(5) Uani 1 1 d . . . . .
H3C H 0.843(6) 0.660(5) 0.060(5) 0.040 Uiso 1 1 d . U . . .
H3D H 0.956(5) 0.716(5) 0.055(6) 0.040 Uiso 1 1 d . U . . .
H2 H 0.572(5) 0.648(5) 0.082(5) 0.040 Uiso 1 1 d . U . . .
H1 H 0.831(6) 0.186(5) 0.915(5) 0.040 Uiso 1 1 d . U . . .
H1A H 0.896(5) 0.298(5) 0.619(5) 0.040 Uiso 1 1 d . U . . .
H4A H 0.572(5) 0.179(5) 0.781(5) 0.040 Uiso 1 1 d . U . . .
H4B H 0.560(5) 0.068(5) 0.746(5) 0.040 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl2 2.2358(7) . ?
Co1 Cl1 2.2659(7) . ?
Co1 N4 1.955(2) . ?
Co1 N1 1.997(2) . ?
Co1 N2 1.956(2) . ?
Co1 N3 1.988(2) . ?
O2 C8 1.425(4) . ?
O2 H2 0.87(5) . ?
O1 C6 1.426(4) . ?
O1 H1 0.86(5) . ?
N4 C4 1.484(4) . ?
N4 H4A 0.85(5) . ?
N4 H4B 0.84(5) . ?
N1 C5 1.490(4) . ?
N1 C1 1.489(4) . ?
N1 H1A 0.98(4) . ?
N2 H2A 0.843(19) . ?
N2 H2B 0.81(4) . ?
N2 C2 1.481(4) . ?
N3 H3 0.82(4) . ?
N3 C7 1.494(3) . ?
N3 C3 1.485(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.511(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.515(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.507(4) . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 C2 1.503(4) . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O3 H3C 0.81(5) . ?
O3 H3D 0.74(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
Cl2 Co1 Cl1 178.98(3) . . ?
N4 Co1 Cl2 90.97(8) . . ?
N4 Co1 Cl1 89.63(8) . . ?
N4 Co1 N1 93.12(10) . . ?
N4 Co1 N2 178.78(10) . . ?
N4 Co1 N3 85.81(10) . . ?
N1 Co1 Cl2 91.70(7) . . ?
N1 Co1 Cl1 89.09(7) . . ?
N2 Co1 Cl2 89.95(8) . . ?
N2 Co1 Cl1 89.46(8) . . ?
N2 Co1 N1 86.05(10) . . ?
N2 Co1 N3 94.97(10) . . ?
N3 Co1 Cl2 91.02(7) . . ?
N3 Co1 Cl1 88.20(8) . . ?
N3 Co1 N1 177.10(10) . . ?
C8 O2 H2 112(3) . . ?
C6 O1 H1 110(3) . . ?
Co1 N4 H4A 111(3) . . ?
Co1 N4 H4B 106(3) . . ?
C4 N4 Co1 109.81(17) . . ?
C4 N4 H4A 110(3) . . ?
C4 N4 H4B 109(3) . . ?
H4A N4 H4B 111(4) . . ?
Co1 N1 H1A 104(3) . . ?
C5 N1 Co1 120.30(17) . . ?
C5 N1 H1A 105(2) . . ?
C1 N1 Co1 107.51(17) . . ?
C1 N1 C5 111.9(2) . . ?
C1 N1 H1A 107(2) . . ?
Co1 N2 H2A 111(3) . . ?
Co1 N2 H2B 108(3) . . ?
H2A N2 H2B 109(4) . . ?
C2 N2 Co1 109.54(17) . . ?
C2 N2 H2A 108(3) . . ?
C2 N2 H2B 111(3) . . ?
Co1 N3 H3 105(3) . . ?
C7 N3 Co1 121.57(18) . . ?
C7 N3 H3 103(3) . . ?
C3 N3 Co1 107.39(17) . . ?
C3 N3 H3 108(3) . . ?
C3 N3 C7 111.2(2) . . ?
N3 C7 H7A 109.4 . . ?
N3 C7 H7B 109.4 . . ?
N3 C7 C8 111.3(2) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
N1 C5 H5A 109.0 . . ?
N1 C5 H5B 109.0 . . ?
N1 C5 C6 112.8(2) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
N3 C3 H3A 110.2 . . ?
N3 C3 H3B 110.2 . . ?
N3 C3 C4 107.4(2) . . ?
H3A C3 H3B 108.5 . . ?
C4 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
N1 C1 H1B 110.0 . . ?
N1 C1 H1C 110.0 . . ?
N1 C1 C2 108.3(2) . . ?
H1B C1 H1C 108.4 . . ?
C2 C1 H1B 110.0 . . ?
C2 C1 H1C 110.0 . . ?
N4 C4 C3 106.7(2) . . ?
N4 C4 H4C 110.4 . . ?
N4 C4 H4D 110.4 . . ?
C3 C4 H4C 110.4 . . ?
C3 C4 H4D 110.4 . . ?
H4C C4 H4D 108.6 . . ?
O1 C6 C5 112.5(3) . . ?
O1 C6 H6A 109.1 . . ?
O1 C6 H6B 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N2 C2 C1 107.2(2) . . ?
N2 C2 H2C 110.3 . . ?
N2 C2 H2D 110.3 . . ?
C1 C2 H2C 110.3 . . ?
C1 C2 H2D 110.3 . . ?
H2C C2 H2D 108.5 . . ?
O2 C8 C7 108.2(2) . . ?
O2 C8 H8A 110.1 . . ?
O2 C8 H8B 110.1 . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
H3C O3 H3D 103(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 N4 C4 C3 37.9(3) . . . . ?
Co1 N1 C5 C6 -161.6(2) . . . . ?
Co1 N1 C1 C2 38.1(3) . . . . ?
Co1 N2 C2 C1 39.0(3) . . . . ?
Co1 N3 C7 C8 -150.5(2) . . . . ?
Co1 N3 C3 C4 41.5(3) . . . . ?
N1 C5 C6 O1 55.7(3) . . . . ?
N1 C1 C2 N2 -50.8(3) . . . . ?
N3 C7 C8 O2 66.3(3) . . . . ?
N3 C3 C4 N4 -52.1(3) . . . . ?
C7 N3 C3 C4 176.8(2) . . . . ?
C5 N1 C1 C2 172.3(2) . . . . ?
C3 N3 C7 C8 81.6(3) . . . . ?
C1 N1 C5 C6 70.8(3) . . . . ?

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

data_exp_84
_database_code_depnum_ccdc_archive 'CCDC 2163485'
loop_
_audit_author_name
_audit_author_address
'Matthew Polson'
;Univeristy of Canterbury
New Zealand
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_audit_creation_date             2022-03-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H22 Cl4 Co N4 O3 Zn2'
_chemical_formula_sum            'C8 H22 Cl4 Co N4 O3 Zn2'
_chemical_formula_weight         553.76
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   25.8579(7)
_cell_length_b                   11.1659(3)
_cell_length_c                   13.2095(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3813.94(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19487
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      77.0912
_cell_measurement_theta_min      3.4156
_shelx_estimated_absorpt_T_max   0.396
_shelx_estimated_absorpt_T_min   0.104
_exptl_absorpt_coefficient_mu    14.951
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.076
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35287
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.465
_diffrn_reflns_theta_min         3.418
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -92.00   -2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  125.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
  2 omega -110.00   -8.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -77.0000   90.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega   17.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6255   57.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega  -26.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6255  -57.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega  -29.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6255  -37.0000  120.0000 92

#__ type_ start__ end____ width___ exp.time_
  6 omega   41.00  122.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -30.0000 81

#__ type_ start__ end____ width___ exp.time_
  7 omega   89.00  178.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000    0.0000 89

#__ type_ start__ end____ width___ exp.time_
  8 omega   41.00   98.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  150.0000 57

#__ type_ start__ end____ width___ exp.time_
  9 omega   41.00   98.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -30.0000 57

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00  141.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
 11 omega   43.00  137.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00  141.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000    0.0000 101

#__ type_ start__ end____ width___ exp.time_
 13 omega   41.00   98.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   30.0000 57

#__ type_ start__ end____ width___ exp.time_
 14 omega   31.00  109.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
 15 omega   89.00  178.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  120.0000 89

#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00   91.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00   91.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
 18 omega   41.00  122.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -120.0000 81

#__ type_ start__ end____ width___ exp.time_
 19 omega   41.00  122.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  120.0000 81

#__ type_ start__ end____ width___ exp.time_
 20 omega   90.00  178.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000   60.0000 88

#__ type_ start__ end____ width___ exp.time_
 21 omega   89.00  178.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   90.0000 89

#__ type_ start__ end____ width___ exp.time_
 22 omega   31.00  109.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  150.0000 78

#__ type_ start__ end____ width___ exp.time_
 23 omega   41.00  122.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   60.0000 81

#__ type_ start__ end____ width___ exp.time_
 24 omega   41.00   98.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -180.0000 57

#__ type_ start__ end____ width___ exp.time_
 25 omega   89.00  178.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   60.0000 89

#__ type_ start__ end____ width___ exp.time_
 26 omega   82.00  178.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000   71.0000  140.3963 96

#__ type_ start__ end____ width___ exp.time_
 27 omega   12.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6255   77.0000   90.0000 102

#__ type_ start__ end____ width___ exp.time_
 28 omega   12.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6255   77.0000  -60.0000 102

#__ type_ start__ end____ width___ exp.time_
 29 omega   17.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6255   57.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
 30 omega   12.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6255   77.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
 31 omega    1.00   81.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6255  -99.0000   60.0000 80

#__ type_ start__ end____ width___ exp.time_
 32 omega   22.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6255   37.0000 -150.0000 92

#__ type_ start__ end____ width___ exp.time_
 33 omega   71.00  178.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000  -90.0000 107

#__ type_ start__ end____ width___ exp.time_
 34 omega   81.00  120.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 39

#__ type_ start__ end____ width___ exp.time_
 35 omega   83.00  178.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000   67.0000  -49.7163 95

#__ type_ start__ end____ width___ exp.time_
 36 omega   85.00  178.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 93

#__ type_ start__ end____ width___ exp.time_
 37 omega   85.00  178.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
 38 omega   85.00  178.00   1.0000    1.5350
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -60.0000 93
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0256284000
_diffrn_orient_matrix_UB_12      -0.0183206000
_diffrn_orient_matrix_UB_13      -0.0575803000
_diffrn_orient_matrix_UB_21      -0.0961713000
_diffrn_orient_matrix_UB_22      -0.0764853000
_diffrn_orient_matrix_UB_23      -0.0066111000
_diffrn_orient_matrix_UB_31      -0.0607685000
_diffrn_orient_matrix_UB_32      0.1133292000
_diffrn_orient_matrix_UB_33      -0.0138637000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3482
_reflns_number_total             3509
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.049(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3509
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²+22.5586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0886
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.951(7)
 0.049(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H,H) groups, All N(H,H) groups
3. Restrained distances
 N4-H4A
 0.98 with sigma of 0.02
 H4B-N4
 0.98 with sigma of 0.02
 N1-H1
 0.98 with sigma of 0.02
 N3-H3
 0.98 with sigma of 0.02
4.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C1(H1A,H1B), C2(H2C,H2D), C7(H7A,H7B), C8(H8A,H8B), C5(H5A,H5B),
 C6(H6A,H6B), C4(H4C,H4D), C3(H3A,H3B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.66049(3) 0.45703(7) 0.47530(8) 0.0133(2) Uani 1 1 d . . . . .
Zn2 Zn 0.55277(3) 0.33480(8) 0.39446(7) 0.0145(2) Uani 1 1 d . . . . .
Co1 Co 0.63065(4) 0.18116(9) 0.56730(9) 0.0109(2) Uani 1 1 d . . . . .
Cl2 Cl 0.69933(6) 0.42759(15) 0.32354(13) 0.0188(3) Uani 1 1 d . . . . .
Cl1 Cl 0.68948(6) 0.62884(15) 0.54749(15) 0.0236(4) Uani 1 1 d . . . . .
Cl4 Cl 0.47736(6) 0.28734(15) 0.47194(15) 0.0219(3) Uani 1 1 d . . . . .
Cl3 Cl 0.54057(8) 0.34734(16) 0.22766(15) 0.0247(4) Uani 1 1 d . . . . .
O1 O 0.67413(18) 0.3199(4) 0.5661(4) 0.0161(9) Uani 1 1 d . . . . .
O2 O 0.60765(18) 0.2201(4) 0.4329(4) 0.0149(10) Uani 1 1 d . . . . .
O3 O 0.58490(17) 0.4652(4) 0.4677(5) 0.0203(10) Uani 1 1 d . . . . .
N1 N 0.6853(2) 0.0873(5) 0.5021(4) 0.0147(12) Uani 1 1 d D . . . .
N3 N 0.6555(2) 0.1545(6) 0.7036(4) 0.0151(12) Uani 1 1 d D . . . .
N4 N 0.5746(2) 0.2739(5) 0.6293(4) 0.0152(12) Uani 1 1 d D . . . .
N2 N 0.5900(2) 0.0329(5) 0.5645(5) 0.0162(11) Uani 1 1 d . . . . .
H2A H 0.580963 0.013134 0.627273 0.024 Uiso 1 1 calc R U . . .
H2B H 0.561260 0.044721 0.528848 0.024 Uiso 1 1 calc R U . . .
C1 C 0.6875(3) 0.1242(7) 0.3939(6) 0.0189(14) Uani 1 1 d . . . . .
H1A H 0.702522 0.060396 0.353786 0.023 Uiso 1 1 calc R U . . .
H1B H 0.709160 0.194628 0.387023 0.023 Uiso 1 1 calc R U . . .
C2 C 0.6337(3) 0.1517(7) 0.3559(6) 0.0199(15) Uani 1 1 d . . . . .
H2C H 0.635505 0.197239 0.293496 0.024 Uiso 1 1 calc R U . . .
H2D H 0.615060 0.077902 0.342735 0.024 Uiso 1 1 calc R U . . .
C7 C 0.6136(3) 0.1860(6) 0.7770(5) 0.0176(14) Uani 1 1 d . . . . .
H7A H 0.628554 0.203502 0.842685 0.021 Uiso 1 1 calc R U . . .
H7B H 0.590091 0.118899 0.784599 0.021 Uiso 1 1 calc R U . . .
C8 C 0.5845(3) 0.2935(7) 0.7391(6) 0.0203(14) Uani 1 1 d . . . . .
H8A H 0.552042 0.302083 0.775304 0.024 Uiso 1 1 calc R U . . .
H8B H 0.604730 0.365643 0.748989 0.024 Uiso 1 1 calc R U . . .
C5 C 0.7002(3) 0.3424(7) 0.6594(6) 0.0209(15) Uani 1 1 d . . . . .
H5A H 0.681351 0.401452 0.698506 0.025 Uiso 1 1 calc R U . . .
H5B H 0.734630 0.373411 0.646161 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7038(3) 0.2267(7) 0.7177(6) 0.0207(15) Uani 1 1 d . . . . .
H6A H 0.733417 0.181089 0.694163 0.025 Uiso 1 1 calc R U . . .
H6B H 0.708747 0.243861 0.788995 0.025 Uiso 1 1 calc R U . . .
C4 C 0.6201(3) -0.0670(8) 0.5184(8) 0.034(2) Uani 1 1 d . . . . .
H4C H 0.613279 -0.140494 0.555242 0.041 Uiso 1 1 calc R U . . .
H4D H 0.609223 -0.078486 0.448868 0.041 Uiso 1 1 calc R U . . .
C3 C 0.6759(3) -0.0413(7) 0.5210(8) 0.033(2) Uani 1 1 d . . . . .
H3A H 0.693445 -0.088633 0.469879 0.040 Uiso 1 1 calc R U . . .
H3B H 0.689858 -0.063231 0.586623 0.040 Uiso 1 1 calc R U . . .
H4A H 0.580(5) 0.351(6) 0.595(8) 0.050 Uiso 1 1 d D U . . .
H4B H 0.543(3) 0.224(9) 0.625(9) 0.050 Uiso 1 1 d D U . . .
H1 H 0.713(3) 0.111(11) 0.547(8) 0.050 Uiso 1 1 d D U . . .
H3 H 0.664(4) 0.075(5) 0.729(9) 0.050 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Cl2 2.266(2) . ?
Zn1 Cl1 2.2697(19) . ?
Zn1 O1 1.977(5) . ?
Zn1 O3 1.959(5) . ?
Zn2 Cl4 2.2651(19) . ?
Zn2 Cl3 2.230(2) . ?
Zn2 O2 1.978(5) . ?
Zn2 O3 1.936(5) . ?
Co1 O1 1.914(5) . ?
Co1 O2 1.922(5) . ?
Co1 N1 1.959(6) . ?
Co1 N3 1.934(6) . ?
Co1 N4 1.961(6) . ?
Co1 N2 1.961(6) . ?
O1 C5 1.427(9) . ?
O2 C2 1.439(9) . ?
N1 C1 1.488(9) . ?
N1 C3 1.477(10) . ?
N1 H1 0.97(3) . ?
N3 C7 1.496(9) . ?
N3 C6 1.500(9) . ?
N3 H3 0.97(3) . ?
N4 C8 1.488(9) . ?
N4 H4A 0.98(3) . ?
N4 H4B 0.98(3) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C4 1.490(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.510(10) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.503(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.507(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C4 C3 1.471(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

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
Cl2 Zn1 Cl1 110.36(7) . . ?
O1 Zn1 Cl2 110.21(15) . . ?
O1 Zn1 Cl1 109.93(16) . . ?
O3 Zn1 Cl2 113.79(19) . . ?
O3 Zn1 Cl1 108.16(15) . . ?
O3 Zn1 O1 104.2(2) . . ?
Cl3 Zn2 Cl4 109.83(8) . . ?
O2 Zn2 Cl4 110.49(15) . . ?
O2 Zn2 Cl3 113.31(15) . . ?
O3 Zn2 Cl4 108.65(17) . . ?
O3 Zn2 Cl3 120.48(18) . . ?
O3 Zn2 O2 92.9(2) . . ?
O1 Co1 O2 89.5(2) . . ?
O1 Co1 N1 90.3(2) . . ?
O1 Co1 N3 86.4(2) . . ?
O1 Co1 N4 90.6(2) . . ?
O1 Co1 N2 176.1(2) . . ?
O2 Co1 N1 86.5(2) . . ?
O2 Co1 N3 175.7(2) . . ?
O2 Co1 N4 92.2(2) . . ?
O2 Co1 N2 90.4(2) . . ?
N1 Co1 N4 178.3(3) . . ?
N1 Co1 N2 85.8(2) . . ?
N3 Co1 N1 95.0(3) . . ?
N3 Co1 N4 86.4(3) . . ?
N3 Co1 N2 93.7(3) . . ?
N4 Co1 N2 93.3(2) . . ?
Co1 O1 Zn1 121.8(3) . . ?
C5 O1 Zn1 118.2(4) . . ?
C5 O1 Co1 114.4(4) . . ?
Co1 O2 Zn2 127.3(2) . . ?
C2 O2 Zn2 119.9(4) . . ?
C2 O2 Co1 112.8(4) . . ?
Zn2 O3 Zn1 114.8(2) . . ?
Co1 N1 H1 97(7) . . ?
C1 N1 Co1 107.5(4) . . ?
C1 N1 H1 119(7) . . ?
C3 N1 Co1 109.1(4) . . ?
C3 N1 C1 115.9(7) . . ?
C3 N1 H1 107(7) . . ?
Co1 N3 H3 122(7) . . ?
C7 N3 Co1 109.1(4) . . ?
C7 N3 C6 113.4(6) . . ?
C7 N3 H3 99(7) . . ?
C6 N3 Co1 108.0(4) . . ?
C6 N3 H3 105(7) . . ?
Co1 N4 H4A 99(7) . . ?
Co1 N4 H4B 107(7) . . ?
C8 N4 Co1 111.0(4) . . ?
C8 N4 H4A 107(7) . . ?
C8 N4 H4B 106(7) . . ?
H4A N4 H4B 126(10) . . ?
Co1 N2 H2A 109.4 . . ?
Co1 N2 H2B 109.4 . . ?
H2A N2 H2B 108.0 . . ?
C4 N2 Co1 111.1(5) . . ?
C4 N2 H2A 109.4 . . ?
C4 N2 H2B 109.4 . . ?
N1 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
N1 C1 C2 110.0(6) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
O2 C2 C1 107.7(6) . . ?
O2 C2 H2C 110.2 . . ?
O2 C2 H2D 110.2 . . ?
C1 C2 H2C 110.2 . . ?
C1 C2 H2D 110.2 . . ?
H2C C2 H2D 108.5 . . ?
N3 C7 H7A 109.8 . . ?
N3 C7 H7B 109.8 . . ?
N3 C7 C8 109.6(6) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
N4 C8 C7 107.1(6) . . ?
N4 C8 H8A 110.3 . . ?
N4 C8 H8B 110.3 . . ?
C7 C8 H8A 110.3 . . ?
C7 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
O1 C5 H5A 110.0 . . ?
O1 C5 H5B 110.0 . . ?
O1 C5 C6 108.6(6) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
N3 C6 C5 110.3(6) . . ?
N3 C6 H6A 109.6 . . ?
N3 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N2 C4 H4C 109.5 . . ?
N2 C4 H4D 109.5 . . ?
H4C C4 H4D 108.0 . . ?
C3 C4 N2 110.9(7) . . ?
C3 C4 H4C 109.5 . . ?
C3 C4 H4D 109.5 . . ?
N1 C3 H3A 109.6 . . ?
N1 C3 H3B 109.6 . . ?
C4 C3 N1 110.3(7) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?

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
Zn1 O1 C5 C6 177.2(4) . . . . ?
Zn2 O2 C2 C1 151.5(5) . . . . ?
Co1 O1 C5 C6 23.1(7) . . . . ?
Co1 O2 C2 C1 -30.6(7) . . . . ?
Co1 N1 C1 C2 -35.5(7) . . . . ?
Co1 N1 C3 C4 37.1(9) . . . . ?
Co1 N3 C7 C8 -37.2(7) . . . . ?
Co1 N3 C6 C5 34.5(7) . . . . ?
Co1 N4 C8 C7 -31.9(7) . . . . ?
Co1 N2 C4 C3 20.0(10) . . . . ?
O1 C5 C6 N3 -37.3(8) . . . . ?
N1 C1 C2 O2 43.2(8) . . . . ?
N3 C7 C8 N4 44.7(8) . . . . ?
N2 C4 C3 N1 -37.3(11) . . . . ?
C1 N1 C3 C4 -84.3(9) . . . . ?
C7 N3 C6 C5 -86.5(7) . . . . ?
C6 N3 C7 C8 83.2(7) . . . . ?
C3 N1 C1 C2 86.8(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.254 87.5 24.6 ?
2 0.000 0.500 0.246 87.5 24.6 ?
3 0.500 0.500 0.746 87.5 24.6 ?
4 0.500 0.000 0.246 87.5 24.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.951(7)
2 0.049(7)

####################################################################### 
# 
# 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_rzema
_database_code_depnum_ccdc_archive 'CCDC 2163487'
loop_
_audit_author_name
_audit_author_address
'Matthew Polson'
;Univeristy of Canterbury
New Zealand
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_audit_creation_date             2022-02-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H25 Cl3 Co N5, 2(C F3 O3 S)'
_chemical_formula_sum            'C12 H25 Cl3 Co F6 N5 O6 S2'
_chemical_formula_weight         678.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.5162(3)
_cell_length_b                   10.8096(2)
_cell_length_c                   16.1940(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.555(2)
_cell_angle_gamma                90
_cell_volume                     2526.17(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8212
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      76.6120
_cell_measurement_theta_min      4.9610
_shelx_estimated_absorpt_T_max   0.203
_shelx_estimated_absorpt_T_min   0.079
_exptl_absorpt_coefficient_mu    10.582
_exptl_absorpt_correction_T_max  0.527
_exptl_absorpt_correction_T_min  0.084
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent intense red'
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1376
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.1087
0 -1 1 0.1126
-1 1 1 0.1372
2 1 -1 0.1255
0 -1 -1 0.1763
-1 0 2 0.1426
1 0 0 0.1277
0 -2 -5 0.1664
-3 0 -5 0.1720
-5 -2 4 0.2225
3 1 5 0.1794
0 1 -5 0.1369

_exptl_crystal_size_max          0.489
_exptl_crystal_size_mid          0.377
_exptl_crystal_size_min          0.221
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13382
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.602
_diffrn_reflns_theta_min         3.374
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  33.00   1.00    1.00    --  -38.50  37.00  60.00   76
  2  ω     22.00  85.00   1.00    1.00    --   42.63  37.00   0.00   63
  3  ω     44.00 102.00   1.00    2.02    --  111.00 -30.00   0.00   58
  4  ω     74.00 136.00   1.00    2.02    --  111.00 -61.00 -30.00   62
  5  ω     84.00 110.00   1.00    2.02    --  111.00 -77.00 -60.00   26
  6  ω     79.00 105.00   1.00    2.02    --  111.00-125.00 -30.00   26
  7  ω     64.00 114.00   1.00    2.02    --  111.00-125.00  30.00   50
  8  ω     84.00 122.00   1.00    2.02    --  111.00-125.00 120.00   38
  9  ω     43.00  95.00   1.00    1.00    --   42.63-125.00  60.00   52
 10  ω     51.00  84.00   1.00    2.02    --  111.00 -45.00 -30.00   33
 11  ω    114.00 178.00   1.00    2.02    --  111.00  30.00 -30.00   64
 12  ω    128.00 177.00   1.00    2.02    --  111.00 108.00  62.00   49
 13  ω     60.00 178.00   1.00    2.02    --  111.00   0.00  90.00  118
 14  ω     45.00 135.00   1.00    2.02    --  111.00 -61.00 150.00   90
 15  ω     29.00  92.00   1.00    1.00    --   42.63  37.00 150.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4930
_reflns_number_total             5254
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.375
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5254
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0839P)²+1.8656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1329
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 N5-H5 = N4-H4B = N4-H4A = N2-H2A = N2-H2B = N3-H3
 0.9 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C9(H9A,H9B), C4(H4C,H4D), C3(H3A,H3B), C8(H8A,H8B), C7(H7A,H7B),
 C10(H10A,H10B), C5(H5A,H5B)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.72666(3) 0.64475(4) 0.38907(3) 0.01815(13) Uani 1 1 d . . . . .
Cl1 Cl 0.72201(5) 0.65573(6) 0.25074(4) 0.02480(16) Uani 1 1 d . . . . .
S1 S 0.98305(5) 0.55327(7) 0.66773(5) 0.02835(18) Uani 1 1 d . . . . .
Cl3 Cl 1.04564(5) 0.82836(7) 0.55119(5) 0.03077(17) Uani 1 1 d . . . . .
Cl2 Cl 0.35781(6) 0.52391(9) 0.16431(6) 0.0442(2) Uani 1 1 d . . . . .
S2 S 0.54431(6) 0.31326(8) 0.51432(6) 0.03266(19) Uani 1 1 d . . . . .
F2 F 0.99883(19) 0.3352(2) 0.74182(17) 0.0498(6) Uani 1 1 d . . . . .
F4 F 0.67815(18) 0.1753(2) 0.50194(18) 0.0489(6) Uani 1 1 d . . . . .
O3 O 1.08292(15) 0.5605(2) 0.70544(14) 0.0313(5) Uani 1 1 d . . . . .
N1 N 0.72896(16) 0.6370(2) 0.51050(15) 0.0203(5) Uani 1 1 d . . . . .
N3 N 0.61794(16) 0.5298(2) 0.35110(16) 0.0212(5) Uani 1 1 d D . . . .
O6 O 0.49248(18) 0.3063(2) 0.57185(18) 0.0390(6) Uani 1 1 d . . . . .
F1 F 0.9867(2) 0.4856(3) 0.82387(19) 0.0641(8) Uani 1 1 d . . . . .
O1 O 0.94729(19) 0.4935(3) 0.58236(17) 0.0457(7) Uani 1 1 d . . . . .
N4 N 0.65029(17) 0.7933(2) 0.37150(15) 0.0221(5) Uani 1 1 d D . . . .
N2 N 0.80390(16) 0.4969(2) 0.41002(16) 0.0217(5) Uani 1 1 d D . . . .
O2 O 0.93539(18) 0.6638(2) 0.6756(2) 0.0433(6) Uani 1 1 d . . . . .
N5 N 0.83584(16) 0.7597(2) 0.43256(16) 0.0232(5) Uani 1 1 d D . . . .
F3 F 0.86689(19) 0.4210(3) 0.7150(3) 0.0797(10) Uani 1 1 d . . . . .
O4 O 0.6012(2) 0.4192(3) 0.5243(2) 0.0488(7) Uani 1 1 d . . . . .
F6 F 0.5844(3) 0.0783(3) 0.5465(3) 0.0867(12) Uani 1 1 d . . . . .
O5 O 0.4915(2) 0.2820(3) 0.4224(2) 0.0553(7) Uani 1 1 d . . . . .
F5 F 0.6820(3) 0.2014(5) 0.63292(19) 0.0986(15) Uani 1 1 d . . . . .
C6 C 0.53586(19) 0.5631(3) 0.27105(19) 0.0246(6) Uani 1 1 d . . . . .
H6A H 0.550128 0.548450 0.217078 0.030 Uiso 1 1 calc R U . . .
H6B H 0.521847 0.652112 0.273194 0.030 Uiso 1 1 calc R U . . .
C9 C 0.9141(2) 0.7311(3) 0.4037(2) 0.0279(6) Uani 1 1 d . . . . .
H9A H 0.889749 0.726039 0.338119 0.033 Uiso 1 1 calc R U . . .
H9B H 0.938742 0.648445 0.426962 0.033 Uiso 1 1 calc R U . . .
C4 C 0.6530(2) 0.4037(3) 0.3429(2) 0.0246(6) Uani 1 1 d . . . . .
H4C H 0.657642 0.393813 0.283926 0.030 Uiso 1 1 calc R U . . .
H4D H 0.609934 0.340166 0.349250 0.030 Uiso 1 1 calc R U . . .
C3 C 0.7475(2) 0.3883(3) 0.4153(2) 0.0244(5) Uani 1 1 d . . . . .
H3A H 0.741935 0.384870 0.474227 0.029 Uiso 1 1 calc R U . . .
H3B H 0.776949 0.310791 0.406328 0.029 Uiso 1 1 calc R U . . .
C8 C 0.7999(2) 0.8883(3) 0.4093(2) 0.0283(6) Uani 1 1 d . . . . .
H8A H 0.791632 0.906875 0.346991 0.034 Uiso 1 1 calc R U . . .
H8B H 0.844419 0.948514 0.448331 0.034 Uiso 1 1 calc R U . . .
C7 C 0.7084(2) 0.8976(3) 0.4213(2) 0.0275(6) Uani 1 1 d . . . . .
H7A H 0.717662 0.892023 0.485073 0.033 Uiso 1 1 calc R U . . .
H7B H 0.678054 0.977578 0.398001 0.033 Uiso 1 1 calc R U . . .
C10 C 0.9934(2) 0.8224(3) 0.4327(2) 0.0282(6) Uani 1 1 d . . . . .
H10A H 0.970130 0.905571 0.409392 0.034 Uiso 1 1 calc R U . . .
H10B H 1.040339 0.797639 0.407845 0.034 Uiso 1 1 calc R U . . .
C2 C 0.7278(2) 0.6450(3) 0.5779(2) 0.0297(7) Uani 1 1 d . . . . .
C11 C 0.9570(3) 0.4427(3) 0.7414(3) 0.0418(8) Uani 1 1 d . . . . .
C5 C 0.4517(2) 0.4869(3) 0.2660(2) 0.0331(7) Uani 1 1 d . . . . .
H5A H 0.433921 0.506070 0.317433 0.040 Uiso 1 1 calc R U . . .
H5B H 0.466392 0.397648 0.267607 0.040 Uiso 1 1 calc R U . . .
C1 C 0.7259(3) 0.6565(4) 0.6665(2) 0.0420(8) Uani 1 1 d . . . . .
H1A H 0.668214 0.696934 0.663162 0.063 Uiso 1 1 calc R U . . .
H1B H 0.778877 0.706288 0.703423 0.063 Uiso 1 1 calc R U . . .
H1C H 0.729481 0.574130 0.692826 0.063 Uiso 1 1 calc R U . . .
C12 C 0.6247(3) 0.1834(4) 0.5494(3) 0.0408(8) Uani 1 1 d . . . . .
H2A H 0.852(3) 0.501(6) 0.461(2) 0.061 Uiso 1 1 d D U . . .
H5 H 0.857(3) 0.755(5) 0.4921(13) 0.061 Uiso 1 1 d D U . . .
H4A H 0.626(4) 0.809(5) 0.3136(15) 0.061 Uiso 1 1 d D U . . .
H3 H 0.598(3) 0.527(5) 0.395(2) 0.061 Uiso 1 1 d D U . . .
H4B H 0.603(3) 0.780(6) 0.388(3) 0.061 Uiso 1 1 d D U . . .
H2B H 0.823(4) 0.483(5) 0.365(3) 0.061 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.2179(8) . ?
Co1 N1 1.955(2) . ?
Co1 N3 2.001(2) . ?
Co1 N4 1.954(2) . ?
Co1 N2 1.951(2) . ?
Co1 N5 2.009(2) . ?
S1 O3 1.444(2) . ?
S1 O1 1.440(3) . ?
S1 O2 1.435(3) . ?
S1 C11 1.836(4) . ?
Cl3 C10 1.789(3) . ?
Cl2 C5 1.798(3) . ?
S2 O6 1.439(2) . ?
S2 O4 1.418(3) . ?
S2 O5 1.450(3) . ?
S2 C12 1.825(4) . ?
F2 C11 1.330(4) . ?
F4 C12 1.324(4) . ?
N1 C2 1.102(4) . ?
N3 C6 1.490(4) . ?
N3 C4 1.491(3) . ?
N3 H3 0.877(19) . ?
F1 C11 1.326(5) . ?
N4 C7 1.483(4) . ?
N4 H4A 0.888(19) . ?
N4 H4B 0.885(19) . ?
N2 C3 1.485(4) . ?
N2 H2A 0.88(2) . ?
N2 H2B 0.890(19) . ?
N5 C9 1.485(4) . ?
N5 C8 1.493(4) . ?
N5 H5 0.899(19) . ?
F3 C11 1.324(5) . ?
F6 C12 1.289(5) . ?
F5 C12 1.332(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.520(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.511(4) . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C4 C3 1.513(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.507(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C2 C1 1.451(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

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 179.03(7) . . ?
N1 Co1 N3 89.10(10) . . ?
N1 Co1 N5 88.43(10) . . ?
N3 Co1 Cl1 90.68(7) . . ?
N3 Co1 N5 177.53(10) . . ?
N4 Co1 Cl1 90.92(7) . . ?
N4 Co1 N1 88.16(10) . . ?
N4 Co1 N3 93.90(10) . . ?
N4 Co1 N5 86.02(10) . . ?
N2 Co1 Cl1 90.54(7) . . ?
N2 Co1 N1 90.39(10) . . ?
N2 Co1 N3 86.53(10) . . ?
N2 Co1 N4 178.48(10) . . ?
N2 Co1 N5 93.49(10) . . ?
N5 Co1 Cl1 91.79(7) . . ?
O3 S1 C11 102.63(16) . . ?
O1 S1 O3 113.91(16) . . ?
O1 S1 C11 103.45(19) . . ?
O2 S1 O3 115.17(15) . . ?
O2 S1 O1 115.46(17) . . ?
O2 S1 C11 103.91(17) . . ?
O6 S2 O5 114.34(19) . . ?
O6 S2 C12 103.83(16) . . ?
O4 S2 O6 116.17(17) . . ?
O4 S2 O5 113.5(2) . . ?
O4 S2 C12 105.08(19) . . ?
O5 S2 C12 101.80(19) . . ?
C2 N1 Co1 172.8(3) . . ?
Co1 N3 H3 107(4) . . ?
C6 N3 Co1 118.18(18) . . ?
C6 N3 C4 111.5(2) . . ?
C6 N3 H3 106(4) . . ?
C4 N3 Co1 107.49(17) . . ?
C4 N3 H3 107(4) . . ?
Co1 N4 H4A 108(4) . . ?
Co1 N4 H4B 110(4) . . ?
C7 N4 Co1 109.33(18) . . ?
C7 N4 H4A 112(4) . . ?
C7 N4 H4B 111(4) . . ?
H4A N4 H4B 106(5) . . ?
Co1 N2 H2A 112(4) . . ?
Co1 N2 H2B 111(4) . . ?
C3 N2 Co1 108.68(17) . . ?
C3 N2 H2A 108(4) . . ?
C3 N2 H2B 107(4) . . ?
H2A N2 H2B 110(5) . . ?
Co1 N5 H5 106(4) . . ?
C9 N5 Co1 116.27(18) . . ?
C9 N5 C8 112.8(2) . . ?
C9 N5 H5 108(3) . . ?
C8 N5 Co1 107.38(18) . . ?
C8 N5 H5 107(4) . . ?
N3 C6 H6A 109.4 . . ?
N3 C6 H6B 109.4 . . ?
N3 C6 C5 111.0(2) . . ?
H6A C6 H6B 108.0 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
N5 C9 H9A 108.4 . . ?
N5 C9 H9B 108.4 . . ?
N5 C9 C10 115.6(3) . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
N3 C4 H4C 110.0 . . ?
N3 C4 H4D 110.0 . . ?
N3 C4 C3 108.3(2) . . ?
H4C C4 H4D 108.4 . . ?
C3 C4 H4C 110.0 . . ?
C3 C4 H4D 110.0 . . ?
N2 C3 C4 107.0(2) . . ?
N2 C3 H3A 110.3 . . ?
N2 C3 H3B 110.3 . . ?
C4 C3 H3A 110.3 . . ?
C4 C3 H3B 110.3 . . ?
H3A C3 H3B 108.6 . . ?
N5 C8 H8A 110.1 . . ?
N5 C8 H8B 110.1 . . ?
N5 C8 C7 108.2(2) . . ?
H8A C8 H8B 108.4 . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
N4 C7 C8 106.9(2) . . ?
N4 C7 H7A 110.3 . . ?
N4 C7 H7B 110.3 . . ?
C8 C7 H7A 110.3 . . ?
C8 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
Cl3 C10 H10A 109.5 . . ?
Cl3 C10 H10B 109.5 . . ?
C9 C10 Cl3 110.6(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N1 C2 C1 179.5(4) . . ?
F2 C11 S1 110.4(3) . . ?
F1 C11 S1 110.4(3) . . ?
F1 C11 F2 108.2(3) . . ?
F3 C11 S1 111.4(3) . . ?
F3 C11 F2 107.6(3) . . ?
F3 C11 F1 108.8(4) . . ?
Cl2 C5 H5A 110.0 . . ?
Cl2 C5 H5B 110.0 . . ?
C6 C5 Cl2 108.6(2) . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.3 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
F4 C12 S2 111.8(3) . . ?
F4 C12 F5 105.8(4) . . ?
F6 C12 S2 113.5(3) . . ?
F6 C12 F4 108.6(3) . . ?
F6 C12 F5 107.5(4) . . ?
F5 C12 S2 109.2(3) . . ?

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 N3 C6 C5 -164.7(2) . . . . ?
Co1 N3 C4 C3 36.1(3) . . . . ?
Co1 N4 C7 C8 40.8(3) . . . . ?
Co1 N2 C3 C4 41.6(2) . . . . ?
Co1 N5 C9 C10 176.7(2) . . . . ?
Co1 N5 C8 C7 37.4(3) . . . . ?
O3 S1 C11 F2 -58.6(3) . . . . ?
O3 S1 C11 F1 61.0(3) . . . . ?
O3 S1 C11 F3 -178.0(3) . . . . ?
N3 C6 C5 Cl2 -176.0(2) . . . . ?
N3 C4 C3 N2 -51.4(3) . . . . ?
O6 S2 C12 F4 179.5(3) . . . . ?
O6 S2 C12 F6 56.1(4) . . . . ?
O6 S2 C12 F5 -63.8(4) . . . . ?
O1 S1 C11 F2 60.2(3) . . . . ?
O1 S1 C11 F1 179.8(3) . . . . ?
O1 S1 C11 F3 -59.3(3) . . . . ?
O2 S1 C11 F2 -178.9(3) . . . . ?
O2 S1 C11 F1 -59.3(3) . . . . ?
O2 S1 C11 F3 61.7(3) . . . . ?
N5 C9 C10 Cl3 62.0(3) . . . . ?
N5 C8 C7 N4 -51.5(3) . . . . ?
O4 S2 C12 F4 -58.1(3) . . . . ?
O4 S2 C12 F6 178.5(3) . . . . ?
O4 S2 C12 F5 58.7(4) . . . . ?
O5 S2 C12 F4 60.4(3) . . . . ?
O5 S2 C12 F6 -63.0(4) . . . . ?
O5 S2 C12 F5 177.2(3) . . . . ?
C6 N3 C4 C3 167.2(2) . . . . ?
C9 N5 C8 C7 166.8(2) . . . . ?
C4 N3 C6 C5 70.0(3) . . . . ?
C8 N5 C9 C10 52.0(3) . . . . ?

_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
;
####################################################################### 
# 
# 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_exp98a
_database_code_depnum_ccdc_archive 'CCDC 2163489'
loop_
_audit_author_name
_audit_author_address
'Matthew Polson'
;Univeristy of Canterbury
New Zealand
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_audit_creation_date             2022-03-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H22 Cl2 Co N6 O4, Cl'
_chemical_formula_sum            'C8 H22 Cl3 Co N6 O4'
_chemical_formula_weight         431.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 S O2'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5798(13)
_cell_length_b                   14.7189(12)
_cell_length_c                   15.3910(13)
_cell_angle_alpha                77.760(7)
_cell_angle_beta                 78.576(7)
_cell_angle_gamma                83.603(7)
_cell_volume                     2939.1(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    7204
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.7893
_cell_measurement_theta_min      3.3263
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.4345
_exptl_crystal_size_mid          0.2133
_exptl_crystal_size_min          0.1539
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42568
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.993
_diffrn_reflns_theta_min         3.329
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   33.00   1.0000    4.5400
omega____ theta____ kappa____ phi______ frames
    -      -41.0853   38.0000 -180.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   33.00   1.0000    4.5400
omega____ theta____ kappa____ phi______ frames
    -      -41.0853   38.0000   60.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   33.00   1.0000    4.5400
omega____ theta____ kappa____ phi______ frames
    -      -41.0853   38.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00   33.00   1.0000    4.5400
omega____ theta____ kappa____ phi______ frames
    -      -41.0853   38.0000   90.0000 83

#__ type_ start__ end____ width___ exp.time_
  5 omega -113.00  -13.00   1.0000    4.5400
omega____ theta____ kappa____ phi______ frames
    -      -41.0853  -57.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
  6 omega    1.00   82.00   1.0000    4.5400
omega____ theta____ kappa____ phi______ frames
    -       41.0853  -99.0000   60.0000 81

#__ type_ start__ end____ width___ exp.time_
  7 omega   23.00   97.00   1.0000    4.5400
omega____ theta____ kappa____ phi______ frames
    -       41.0853 -125.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
  8 omega   36.00  116.00   1.0000   18.1600
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
  9 omega   36.00  116.00   1.0000   18.1600
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -30.0000 80

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00  145.00   1.0000   18.1600
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000    0.0000 109

#__ type_ start__ end____ width___ exp.time_
 11 omega   36.00  116.00   1.0000   18.1600
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -120.0000 80

#__ type_ start__ end____ width___ exp.time_
 12 omega   36.00  116.00   1.0000   18.1600
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   60.0000 80

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00   98.00   1.0000   18.1600
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
 14 omega   59.00  178.00   1.0000   18.1600
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000   60.0000 119

#__ type_ start__ end____ width___ exp.time_
 15 omega   36.00   91.00   1.0000   18.1600
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -180.0000 55

#__ type_ start__ end____ width___ exp.time_
 16 omega   57.00  151.00   1.0000   18.1600
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
 17 omega   36.00   91.00   1.0000   18.1600
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00   98.00   1.0000   18.1600
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  120.0000 59

#__ type_ start__ end____ width___ exp.time_
 19 omega   86.00  178.00   1.0000   18.1600
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   60.0000 92

#__ type_ start__ end____ width___ exp.time_
 20 omega   39.00   98.00   1.0000   18.1600
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
 21 omega   36.00  116.00   1.0000   18.1600
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   30.0000 80

#__ type_ start__ end____ width___ exp.time_
 22 omega   57.00  151.00   1.0000   18.1600
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
 23 omega   36.00  116.00   1.0000   18.1600
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000    0.0000 80

#__ type_ start__ end____ width___ exp.time_
 24 omega   40.00  141.00   1.0000   18.1600
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000 -150.0000 101

#__ type_ start__ end____ width___ exp.time_
 25 omega   36.00   91.00   1.0000   18.1600
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
 26 omega   36.00  116.00   1.0000   18.1600
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  150.0000 80

#__ type_ start__ end____ width___ exp.time_
 27 omega  100.00  178.00   1.0000   18.1600
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
 28 omega   96.00  178.00   1.0000   18.1600
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   90.0000 82

#__ type_ start__ end____ width___ exp.time_
 29 omega   59.00  177.00   1.0000   18.1600
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000 -150.0000 118

#__ type_ start__ end____ width___ exp.time_
 30 omega   46.00   72.00   1.0000   18.1600
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 31 omega   46.00  137.00   1.0000   18.1600
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000 -180.0000 91
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0065006000
_diffrn_orient_matrix_UB_12      0.1010690000
_diffrn_orient_matrix_UB_13      -0.0531489000
_diffrn_orient_matrix_UB_21      -0.0621995000
_diffrn_orient_matrix_UB_22      0.0316947000
_diffrn_orient_matrix_UB_23      0.0849358000
_diffrn_orient_matrix_UB_31      0.0977499000
_diffrn_orient_matrix_UB_32      0.0176506000
_diffrn_orient_matrix_UB_33      0.0283084000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3900
_reflns_number_total             12250
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.917
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       0.00055(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         12250
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0803
_refine_ls_restrained_S_all      0.904
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1879P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2503
_refine_ls_wR_factor_ref         0.3191
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All N(H) groups, All N(H,H) groups, All Cl(H,H,H) groups
2. Restrained distances
 H3-N3
 0.86 with sigma of 0.02
 N6-H6C
 0.86 with sigma of 0.02
 N16-H16A
 0.86 with sigma of 0.02
 H17-N17
 0.86 with sigma of 0.02
 N9-H9
 0.86 with sigma of 0.02
 H6D-N6
 0.86 with sigma of 0.02
 H5-N5
 0.86 with sigma of 0.02
 H15-N15
 0.86 with sigma of 0.02
 H16B-N16
 0.86 with sigma of 0.02
 H10C-N10
 0.86 with sigma of 0.02
 H12C-N12
 0.86 with sigma of 0.02
 H12D-N12
 0.86 with sigma of 0.02
 H6C-H6D
 1.3 with sigma of 0.02
 H12D-H12C
 1.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: Cl7(0.5) Cl12(0.5) Cl11(0.5) Cl9(0.5) Cl8(0.5) Cl10(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C19(H19A,H19B), C20(H20A,H20B), C22(H22A,
 H22B), C21(H21A,H21B), C18(H18A,H18B), C17(H17A,H17B), C3(H3A,H3B), C4(H4A,
 H4B), C7(H7A,H7B), C8(H8A,H8B), C2(H2A,H2B), C1(H1A,H1B), C6(H6A,H6B), C5(H5A,
 H5B), N4(H4C,H4D), C15(H15A,H15B), C16(H16C,H16D), C11(H11A,H11B), C12(H12A,
 H12B), C14(H14A,H14B), C13(H13A,H13B), C10(H10A,H10B), C9(H9A,H9B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C23 C 0.9542(4) 0.1719(4) 0.9154(4) 0.0238(12) Uani 1 1 d . . . . .
H23A H 0.995753 0.118217 0.939575 0.029 Uiso 1 1 calc R U . . .
H23B H 0.958879 0.222197 0.945821 0.029 Uiso 1 1 calc R U . . .
C24 C 0.9901(4) 0.2013(4) 0.8154(3) 0.0232(11) Uani 1 1 d . . . . .
H24A H 0.957134 0.261112 0.792745 0.028 Uiso 1 1 calc R U . . .
H24B H 1.062315 0.206751 0.802458 0.028 Uiso 1 1 calc R U . . .
C19 C 0.7206(4) -0.0220(4) 0.7593(4) 0.0230(11) Uani 1 1 d . . . . .
H19A H 0.736105 -0.084078 0.792462 0.028 Uiso 1 1 calc R U . . .
H19B H 0.693557 -0.027923 0.707136 0.028 Uiso 1 1 calc R U . . .
C20 C 0.6448(4) 0.0313(5) 0.8188(4) 0.0299(13) Uani 1 1 d . . . . .
H20A H 0.619996 0.088678 0.783222 0.036 Uiso 1 1 calc R U . . .
H20B H 0.588162 -0.005678 0.847665 0.036 Uiso 1 1 calc R U . . .
C22 C 0.8125(4) 0.1004(4) 1.0259(3) 0.0242(11) Uani 1 1 d . . . . .
H22A H 0.852585 0.041842 1.037741 0.029 Uiso 1 1 calc R U . . .
H22B H 0.743134 0.086094 1.032372 0.029 Uiso 1 1 calc R U . . .
C21 C 0.8191(4) 0.1569(4) 1.0968(4) 0.0271(12) Uani 1 1 d . . . . .
H21A H 0.889065 0.166617 1.094925 0.032 Uiso 1 1 calc R U . . .
H21B H 0.792760 0.122508 1.156451 0.032 Uiso 1 1 calc R U . . .
C18 C 0.9006(4) -0.0253(4) 0.6867(4) 0.0256(11) Uani 1 1 d . . . . .
H18A H 0.917245 -0.079410 0.731003 0.031 Uiso 1 1 calc R U . . .
H18B H 0.958240 0.012217 0.668855 0.031 Uiso 1 1 calc R U . . .
C17 C 0.8819(4) -0.0579(4) 0.6043(3) 0.0263(12) Uani 1 1 d . . . . .
H17A H 0.828137 -0.099975 0.622423 0.032 Uiso 1 1 calc R U . . .
H17B H 0.942276 -0.091857 0.578629 0.032 Uiso 1 1 calc R U . . .
Cl6 Cl 0.74863(12) 0.26757(12) 1.07624(11) 0.0399(4) Uani 1 1 d . . . . .
Cl5 Cl 0.84819(12) 0.03913(12) 0.52030(10) 0.0393(4) Uani 1 1 d . . . . .
Co3 Co 0.83119(5) 0.08764(5) 0.83109(5) 0.0124(2) Uani 1 1 d . . . . .
N13 N 0.7712(4) 0.2075(3) 0.7708(3) 0.0217(9) Uani 1 1 d . . . . .
N14 N 0.8933(3) -0.0358(3) 0.8929(3) 0.0166(9) Uani 1 1 d . . . A 1
N17 N 0.8474(3) 0.1480(3) 0.9307(3) 0.0177(9) Uani 1 1 d D . . . .
H17 H 0.803(4) 0.195(3) 0.923(4) 0.027 Uiso 1 1 d D U . . .
N18 N 0.9641(3) 0.1279(3) 0.7720(3) 0.0197(9) Uani 1 1 d . . . . .
H18C H 1.020(5) 0.079(5) 0.773(4) 0.030 Uiso 1 1 d . U . . .
H18D H 0.965(5) 0.151(5) 0.720(5) 0.030 Uiso 1 1 d . U . . .
N15 N 0.8137(3) 0.0298(3) 0.7295(3) 0.0178(9) Uani 1 1 d D . . . .
H15 H 0.805(5) 0.081(3) 0.691(4) 0.027 Uiso 1 1 d D U . . .
N16 N 0.6960(3) 0.0520(3) 0.8873(3) 0.0200(9) Uani 1 1 d D . . . .
H16A H 0.709(5) 0.003(3) 0.926(4) 0.030 Uiso 1 1 d D U . . .
H16B H 0.640(3) 0.067(5) 0.918(4) 0.030 Uiso 1 1 d D U . . .
O10 O 0.7648(4) 0.2185(3) 0.6918(3) 0.0471(13) Uani 1 1 d . . . . .
O9 O 0.7422(4) 0.2685(3) 0.8133(3) 0.0477(13) Uani 1 1 d . . . . .
O12 O 0.9804(3) -0.0407(4) 0.8909(3) 0.0443(12) Uani 1 1 d . . . . .
O11 O 0.8361(4) -0.0950(3) 0.9267(4) 0.0456(12) Uani 1 1 d . . . . .
C3 C 0.3791(4) 0.1611(4) 0.4176(4) 0.0252(12) Uani 1 1 d . . . . .
H3A H 0.374209 0.110729 0.387299 0.030 Uiso 1 1 calc R U . . .
H3B H 0.337436 0.214753 0.393434 0.030 Uiso 1 1 calc R U . . .
C4 C 0.3434(4) 0.1318(4) 0.5182(3) 0.0250(11) Uani 1 1 d . . . . .
H4A H 0.271273 0.125965 0.531283 0.030 Uiso 1 1 calc R U . . .
H4B H 0.376728 0.072110 0.540778 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6119(4) 0.3558(4) 0.5737(4) 0.0252(12) Uani 1 1 d . . . . .
H7A H 0.638664 0.362321 0.625876 0.030 Uiso 1 1 calc R U . . .
H7B H 0.595965 0.417535 0.540218 0.030 Uiso 1 1 calc R U . . .
C8 C 0.6889(4) 0.3017(4) 0.5141(4) 0.0280(12) Uani 1 1 d . . . . .
H8A H 0.745535 0.338589 0.485091 0.034 Uiso 1 1 calc R U . . .
H8B H 0.713638 0.244376 0.549897 0.034 Uiso 1 1 calc R U . . .
C2 C 0.5214(4) 0.2328(4) 0.3073(3) 0.0236(11) Uani 1 1 d . . . . .
H2A H 0.591090 0.246262 0.301106 0.028 Uiso 1 1 calc R U . . .
H2B H 0.482107 0.291837 0.295306 0.028 Uiso 1 1 calc R U . . .
C1 C 0.5139(4) 0.1762(4) 0.2368(4) 0.0281(12) Uani 1 1 d . . . . .
H1A H 0.539574 0.210405 0.176893 0.034 Uiso 1 1 calc R U . . .
H1B H 0.443863 0.166150 0.239435 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4327(4) 0.3579(4) 0.6477(4) 0.0263(12) Uani 1 1 d . . . . .
H6A H 0.375532 0.319775 0.666472 0.032 Uiso 1 1 calc R U . . .
H6B H 0.414675 0.411725 0.603614 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4521(4) 0.3913(4) 0.7292(3) 0.0265(12) Uani 1 1 d . . . . .
H5A H 0.392077 0.425666 0.754861 0.032 Uiso 1 1 calc R U . . .
H5B H 0.506218 0.432950 0.710549 0.032 Uiso 1 1 calc R U . . .
Cl1 Cl 0.58488(12) 0.06584(12) 0.25719(11) 0.0389(4) Uani 1 1 d . . . . .
Cl2 Cl 0.48548(12) 0.29433(12) 0.81295(10) 0.0394(4) Uani 1 1 d . . . . .
Co1 Co 0.50226(5) 0.24561(5) 0.50218(5) 0.0123(2) Uani 1 1 d . . . . .
N2 N 0.5618(4) 0.1259(3) 0.5622(3) 0.0226(10) Uani 1 1 d . . . . .
N1 N 0.4401(3) 0.3693(3) 0.4405(3) 0.0155(8) Uani 1 1 d . . . . .
N3 N 0.4856(3) 0.1850(3) 0.4018(3) 0.0202(9) Uani 1 1 d D . . . .
H3 H 0.529(4) 0.139(3) 0.412(5) 0.030 Uiso 1 1 d D U . . .
N4 N 0.3691(3) 0.2054(3) 0.5614(3) 0.0187(9) Uani 1 1 d . . . . .
H4C H 0.368795 0.183130 0.619870 0.028 Uiso 1 1 calc R U . . .
H4D H 0.323514 0.253713 0.556259 0.028 Uiso 1 1 calc R U . . .
N5 N 0.5201(3) 0.3030(3) 0.6032(3) 0.0180(9) Uani 1 1 d D . . . .
H5 H 0.530(5) 0.253(3) 0.643(3) 0.027 Uiso 1 1 d D U . . .
N6 N 0.6373(3) 0.2809(3) 0.4461(3) 0.0183(9) Uani 1 1 d D . . . .
H6C H 0.692(3) 0.267(4) 0.410(3) 0.027 Uiso 1 1 d D U . . .
H6D H 0.621(4) 0.334(2) 0.415(4) 0.027 Uiso 1 1 d D U . . .
O3 O 0.5918(4) 0.0648(3) 0.5194(3) 0.0477(13) Uani 1 1 d . . . . .
O4 O 0.5693(4) 0.1143(3) 0.6411(3) 0.0477(13) Uani 1 1 d . . . . .
O1 O 0.4968(4) 0.4278(3) 0.4062(4) 0.0444(12) Uani 1 1 d . . . . .
O2 O 0.3527(3) 0.3737(4) 0.4421(3) 0.0453(12) Uani 1 1 d . . . . .
C15 C 0.0547(4) 0.3113(4) 0.0927(4) 0.0240(12) Uani 1 1 d . . . . .
H15A H 0.070788 0.249410 0.125910 0.029 Uiso 1 1 calc R U . . .
H15B H 0.027657 0.304911 0.040696 0.029 Uiso 1 1 calc R U . . .
C16 C -0.0224(4) 0.3642(4) 0.1527(4) 0.0248(11) Uani 1 1 d . . . . .
H16C H -0.048096 0.421212 0.117234 0.030 Uiso 1 1 calc R U . . .
H16D H -0.078334 0.326474 0.181918 0.030 Uiso 1 1 calc R U . . .
C11 C 0.2871(4) 0.5061(4) 0.2484(4) 0.0243(11) Uani 1 1 d . . . . .
H11A H 0.328970 0.452725 0.272902 0.029 Uiso 1 1 calc R U . . .
H11B H 0.291820 0.556708 0.278405 0.029 Uiso 1 1 calc R U . . .
C12 C 0.3237(4) 0.5349(4) 0.1485(3) 0.0261(12) Uani 1 1 d . . . . .
H12A H 0.291063 0.594740 0.125467 0.031 Uiso 1 1 calc R U . . .
H12B H 0.395944 0.540135 0.135938 0.031 Uiso 1 1 calc R U . . .
C14 C 0.2348(4) 0.3088(4) 0.0195(3) 0.0237(11) Uani 1 1 d . . . . .
H14A H 0.252751 0.255298 0.063923 0.028 Uiso 1 1 calc R U . . .
H14B H 0.291741 0.347211 0.000673 0.028 Uiso 1 1 calc R U . . .
C13 C 0.2153(4) 0.2750(4) -0.0618(3) 0.0258(11) Uani 1 1 d . . . . .
H13A H 0.161229 0.233293 -0.042862 0.031 Uiso 1 1 calc R U . . .
H13B H 0.275294 0.240691 -0.087423 0.031 Uiso 1 1 calc R U . . .
C10 C 0.1452(4) 0.4345(4) 0.3595(3) 0.0272(12) Uani 1 1 d . . . . .
H10A H 0.184677 0.375620 0.371683 0.033 Uiso 1 1 calc R U . . .
H10B H 0.075595 0.420734 0.365733 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1521(4) 0.4908(4) 0.4293(4) 0.0287(12) Uani 1 1 d . . . . .
H9A H 0.222154 0.500600 0.426968 0.034 Uiso 1 1 calc R U . . .
H9B H 0.126290 0.456424 0.489147 0.034 Uiso 1 1 calc R U . . .
Cl4 Cl 0.18129(12) 0.37251(12) -0.14623(10) 0.0393(4) Uani 1 1 d . . . . .
Cl3 Cl 0.08200(11) 0.60079(12) 0.40974(10) 0.0384(4) Uani 1 1 d . . . . .
Co2 Co 0.16446(5) 0.42105(5) 0.16451(5) 0.0123(2) Uani 1 1 d . . . . .
N7 N 0.2265(3) 0.2970(3) 0.2264(3) 0.0150(8) Uani 1 1 d . U . . .
N8 N 0.1048(3) 0.5404(3) 0.1046(3) 0.0213(9) Uani 1 1 d . . . . .
N11 N 0.1467(3) 0.3634(3) 0.0627(3) 0.0172(9) Uani 1 1 d . . . . .
N12 N 0.0296(3) 0.3858(4) 0.2211(3) 0.0215(10) Uani 1 1 d D . . . .
N9 N 0.1806(3) 0.4815(3) 0.2652(3) 0.0177(9) Uani 1 1 d D . . . .
H9 H 0.138(4) 0.529(3) 0.253(4) 0.027 Uiso 1 1 d D U . . .
N10 N 0.2978(3) 0.4611(3) 0.1049(3) 0.0212(9) Uani 1 1 d D . . . .
H10C H 0.290(5) 0.492(4) 0.052(2) 0.032 Uiso 1 1 d D U . . .
H10D H 0.339(5) 0.418(5) 0.118(5) 0.032 Uiso 1 1 d . U . . .
O5 O 0.1695(4) 0.2390(3) 0.2604(4) 0.0449(12) Uani 1 1 d . . . . .
O6 O 0.3137(3) 0.2926(4) 0.2242(3) 0.0454(12) Uani 1 1 d . . . . .
O8 O 0.0979(4) 0.5522(3) 0.0257(3) 0.0477(13) Uani 1 1 d . . . . .
O7 O 0.0744(4) 0.6020(3) 0.1473(3) 0.0462(13) Uani 1 1 d . . . . .
Cl7 Cl 0.0662(2) 0.19656(19) 0.56487(17) 0.0271(5) Uani 0.5 1 d . . P . .
Cl12 Cl 0.7326(2) 0.86304(19) 0.23152(17) 0.0272(5) Uani 0.5 1 d . . P . .
Cl11 Cl 0.60044(19) 0.47020(19) 0.10147(16) 0.0259(5) Uani 0.5 1 d . . P . .
Cl9 Cl 0.1798(2) 0.81155(18) 0.68135(16) 0.0278(5) Uani 0.5 1 d . . P . .
Cl8 Cl 0.1535(2) 0.52161(18) 0.65223(17) 0.0272(5) Uani 0.5 1 d . . P . .
Cl10 Cl 0.5136(2) 0.14505(19) 0.01415(17) 0.0266(5) Uani 0.5 1 d . . P . .
H12C H 0.031(5) 0.330(2) 0.253(4) 0.040 Uiso 1 1 d D U . . .
H12D H -0.025(3) 0.407(4) 0.252(4) 0.040 Uiso 1 1 d D U . . .
H11 H 0.135(5) 0.423(5) 0.019(5) 0.040 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.504(7) . ?
C23 N17 1.491(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 N18 1.490(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.505(7) . ?
C19 N15 1.492(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 N16 1.470(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.526(7) . ?
C22 N17 1.491(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 Cl6 1.796(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.523(6) . ?
C18 N15 1.480(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 Cl5 1.796(6) . ?
Co3 N13 1.980(5) . ?
Co3 N14 2.040(5) . ?
Co3 N17 1.985(4) . ?
Co3 N18 1.948(5) . ?
Co3 N15 1.995(4) . ?
Co3 N16 1.946(5) . ?
N13 O10 1.212(6) . ?
N13 O9 1.207(7) . ?
N14 O12 1.172(6) . ?
N14 O11 1.198(6) . ?
N17 H17 0.87(2) . ?
N18 H18C 0.98(6) . ?
N18 H18D 0.81(7) . ?
N15 H15 0.87(2) . ?
N16 H16A 0.86(2) . ?
N16 H16B 0.85(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.512(7) . ?
C3 N3 1.487(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 N4 1.491(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.521(7) . ?
C7 N5 1.485(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 N6 1.468(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.527(7) . ?
C2 N3 1.487(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 Cl1 1.794(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.519(7) . ?
C6 N5 1.494(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 Cl2 1.792(6) . ?
Co1 N2 1.975(5) . ?
Co1 N1 2.042(5) . ?
Co1 N3 2.000(5) . ?
Co1 N4 1.951(4) . ?
Co1 N5 1.985(4) . ?
Co1 N6 1.942(4) . ?
N2 O3 1.214(6) . ?
N2 O4 1.213(6) . ?
N1 O1 1.186(6) . ?
N1 O2 1.177(6) . ?
N3 H3 0.86(2) . ?
N4 H4C 0.8900 . ?
N4 H4D 0.8900 . ?
N5 H5 0.87(2) . ?
N6 H6C 0.873(19) . ?
N6 H6D 0.863(19) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.514(7) . ?
C15 N11 1.483(7) . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C16 N12 1.481(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.504(7) . ?
C11 N9 1.489(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 N10 1.496(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.519(6) . ?
C14 N11 1.489(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 Cl4 1.806(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.512(7) . ?
C10 N9 1.479(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 Cl3 1.784(6) . ?
Co2 N7 2.047(4) . ?
Co2 N8 1.971(5) . ?
Co2 N11 1.998(4) . ?
Co2 N12 1.942(5) . ?
Co2 N9 2.002(4) . ?
Co2 N10 1.954(5) . ?
N7 O5 1.183(6) . ?
N7 O6 1.172(6) . ?
N8 O8 1.211(6) . ?
N8 O7 1.219(6) . ?
N11 H11 1.00(7) . ?
N12 H12C 0.866(19) . ?
N12 H12D 0.865(19) . ?
N9 H9 0.87(2) . ?
N10 H10C 0.86(2) . ?
N10 H10D 0.82(7) . ?

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
H23A C23 H23B 108.4 . . ?
C24 C23 H23A 110.0 . . ?
C24 C23 H23B 110.0 . . ?
N17 C23 H23A 110.0 . . ?
N17 C23 H23B 110.0 . . ?
N17 C23 C24 108.5(4) . . ?
C23 C24 H24A 110.4 . . ?
C23 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
N18 C24 C23 106.8(4) . . ?
N18 C24 H24A 110.4 . . ?
N18 C24 H24B 110.4 . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
N15 C19 H19A 110.0 . . ?
N15 C19 H19B 110.0 . . ?
N15 C19 C20 108.3(5) . . ?
C19 C20 H20A 110.2 . . ?
C19 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
N16 C20 C19 107.4(4) . . ?
N16 C20 H20A 110.2 . . ?
N16 C20 H20B 110.2 . . ?
H22A C22 H22B 107.6 . . ?
C21 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
N17 C22 H22A 108.6 . . ?
N17 C22 H22B 108.6 . . ?
N17 C22 C21 114.5(5) . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C22 C21 Cl6 110.5(4) . . ?
H21A C21 H21B 108.1 . . ?
Cl6 C21 H21A 109.6 . . ?
Cl6 C21 H21B 109.6 . . ?
H18A C18 H18B 107.7 . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
N15 C18 H18A 108.8 . . ?
N15 C18 H18B 108.8 . . ?
N15 C18 C17 113.8(4) . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C18 C17 Cl5 111.0(4) . . ?
H17A C17 H17B 108.0 . . ?
Cl5 C17 H17A 109.4 . . ?
Cl5 C17 H17B 109.4 . . ?
N13 Co3 N14 179.8(2) . . ?
N13 Co3 N17 89.45(19) . . ?
N13 Co3 N15 89.26(19) . . ?
N17 Co3 N14 90.60(18) . . ?
N17 Co3 N15 178.71(18) . . ?
N18 Co3 N13 88.9(2) . . ?
N18 Co3 N14 91.00(18) . . ?
N18 Co3 N17 86.25(19) . . ?
N18 Co3 N15 93.65(19) . . ?
N15 Co3 N14 90.69(18) . . ?
N16 Co3 N13 88.8(2) . . ?
N16 Co3 N14 91.30(18) . . ?
N16 Co3 N17 93.93(19) . . ?
N16 Co3 N18 177.7(2) . . ?
N16 Co3 N15 86.1(2) . . ?
O10 N13 Co3 119.4(4) . . ?
O9 N13 Co3 119.4(4) . . ?
O9 N13 O10 121.2(5) . . ?
O12 N14 Co3 116.6(4) . . ?
O12 N14 O11 127.6(5) . . ?
O11 N14 Co3 115.8(4) . . ?
C23 N17 Co3 108.2(3) . . ?
C23 N17 H17 116(4) . . ?
C22 N17 C23 111.7(4) . . ?
C22 N17 Co3 118.8(4) . . ?
C22 N17 H17 103(4) . . ?
Co3 N17 H17 99(4) . . ?
C24 N18 Co3 109.3(3) . . ?
C24 N18 H18C 108(4) . . ?
C24 N18 H18D 106(5) . . ?
Co3 N18 H18C 116(4) . . ?
Co3 N18 H18D 111(5) . . ?
H18C N18 H18D 106(6) . . ?
C19 N15 Co3 107.9(3) . . ?
C19 N15 H15 112(4) . . ?
C18 N15 C19 112.9(4) . . ?
C18 N15 Co3 118.4(3) . . ?
C18 N15 H15 107(5) . . ?
Co3 N15 H15 98(4) . . ?
C20 N16 Co3 109.4(3) . . ?
C20 N16 H16A 113(5) . . ?
C20 N16 H16B 91(4) . . ?
Co3 N16 H16A 101(5) . . ?
Co3 N16 H16B 147(5) . . ?
H16A N16 H16B 95(6) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
N3 C3 H3A 110.0 . . ?
N3 C3 H3B 110.0 . . ?
N3 C3 C4 108.4(4) . . ?
C3 C4 H4A 110.3 . . ?
C3 C4 H4B 110.3 . . ?
H4A C4 H4B 108.6 . . ?
N4 C4 C3 106.9(4) . . ?
N4 C4 H4A 110.3 . . ?
N4 C4 H4B 110.3 . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
N5 C7 H7A 110.2 . . ?
N5 C7 H7B 110.2 . . ?
N5 C7 C8 107.6(4) . . ?
C7 C8 H8A 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
N6 C8 C7 106.8(4) . . ?
N6 C8 H8A 110.4 . . ?
N6 C8 H8B 110.4 . . ?
H2A C2 H2B 107.7 . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
N3 C2 H2A 108.8 . . ?
N3 C2 H2B 108.8 . . ?
N3 C2 C1 113.6(5) . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
C2 C1 Cl1 110.3(4) . . ?
H1A C1 H1B 108.1 . . ?
Cl1 C1 H1A 109.6 . . ?
Cl1 C1 H1B 109.6 . . ?
H6A C6 H6B 107.6 . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
N5 C6 H6A 108.7 . . ?
N5 C6 H6B 108.7 . . ?
N5 C6 C5 114.2(5) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 Cl2 110.5(4) . . ?
H5A C5 H5B 108.1 . . ?
Cl2 C5 H5A 109.5 . . ?
Cl2 C5 H5B 109.5 . . ?
N2 Co1 N1 179.76(19) . . ?
N2 Co1 N3 89.41(19) . . ?
N2 Co1 N5 89.27(19) . . ?
N3 Co1 N1 90.64(18) . . ?
N4 Co1 N2 88.8(2) . . ?
N4 Co1 N1 90.98(18) . . ?
N4 Co1 N3 86.20(19) . . ?
N4 Co1 N5 93.75(18) . . ?
N5 Co1 N1 90.68(18) . . ?
N5 Co1 N3 178.68(19) . . ?
N6 Co1 N2 88.8(2) . . ?
N6 Co1 N1 91.39(18) . . ?
N6 Co1 N3 93.99(19) . . ?
N6 Co1 N4 177.62(19) . . ?
N6 Co1 N5 86.00(19) . . ?
O3 N2 Co1 119.6(4) . . ?
O4 N2 Co1 120.0(4) . . ?
O4 N2 O3 120.4(5) . . ?
O1 N1 Co1 116.0(4) . . ?
O2 N1 Co1 116.3(4) . . ?
O2 N1 O1 127.7(5) . . ?
C3 N3 Co1 108.0(3) . . ?
C3 N3 H3 116(5) . . ?
C2 N3 C3 112.6(4) . . ?
C2 N3 Co1 118.2(4) . . ?
C2 N3 H3 105(5) . . ?
Co1 N3 H3 96(5) . . ?
C4 N4 Co1 109.2(3) . . ?
C4 N4 H4C 109.8 . . ?
C4 N4 H4D 109.8 . . ?
Co1 N4 H4C 109.8 . . ?
Co1 N4 H4D 109.8 . . ?
H4C N4 H4D 108.3 . . ?
C7 N5 C6 112.3(4) . . ?
C7 N5 Co1 108.4(3) . . ?
C7 N5 H5 111(4) . . ?
C6 N5 Co1 118.7(3) . . ?
C6 N5 H5 106(5) . . ?
Co1 N5 H5 100(4) . . ?
C8 N6 Co1 109.7(3) . . ?
C8 N6 H6C 95(4) . . ?
C8 N6 H6D 106(4) . . ?
Co1 N6 H6C 145(4) . . ?
Co1 N6 H6D 98(4) . . ?
H6C N6 H6D 98(3) . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
N11 C15 H15A 110.0 . . ?
N11 C15 H15B 110.0 . . ?
N11 C15 C16 108.7(5) . . ?
C15 C16 H16C 110.3 . . ?
C15 C16 H16D 110.3 . . ?
H16C C16 H16D 108.6 . . ?
N12 C16 C15 106.9(4) . . ?
N12 C16 H16C 110.3 . . ?
N12 C16 H16D 110.3 . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
N9 C11 H11A 109.8 . . ?
N9 C11 H11B 109.8 . . ?
N9 C11 C12 109.6(4) . . ?
C11 C12 H12A 110.3 . . ?
C11 C12 H12B 110.3 . . ?
H12A C12 H12B 108.6 . . ?
N10 C12 C11 106.9(4) . . ?
N10 C12 H12A 110.3 . . ?
N10 C12 H12B 110.3 . . ?
H14A C14 H14B 107.7 . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
N11 C14 H14A 108.9 . . ?
N11 C14 H14B 108.9 . . ?
N11 C14 C13 113.3(4) . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C14 C13 Cl4 110.4(4) . . ?
H13A C13 H13B 108.1 . . ?
Cl4 C13 H13A 109.6 . . ?
Cl4 C13 H13B 109.6 . . ?
H10A C10 H10B 107.6 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
N9 C10 H10A 108.8 . . ?
N9 C10 H10B 108.8 . . ?
N9 C10 C9 114.0(5) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C10 C9 Cl3 110.9(4) . . ?
H9A C9 H9B 108.0 . . ?
Cl3 C9 H9A 109.4 . . ?
Cl3 C9 H9B 109.4 . . ?
N8 Co2 N7 179.87(18) . . ?
N8 Co2 N11 89.18(19) . . ?
N8 Co2 N9 89.50(19) . . ?
N11 Co2 N7 90.72(18) . . ?
N11 Co2 N9 178.68(18) . . ?
N12 Co2 N7 91.23(19) . . ?
N12 Co2 N8 88.8(2) . . ?
N12 Co2 N11 86.37(19) . . ?
N12 Co2 N9 93.50(19) . . ?
N12 Co2 N10 177.7(2) . . ?
N9 Co2 N7 90.60(18) . . ?
N10 Co2 N7 91.05(18) . . ?
N10 Co2 N8 88.9(2) . . ?
N10 Co2 N11 93.47(18) . . ?
N10 Co2 N9 86.61(19) . . ?
O5 N7 Co2 115.6(4) . . ?
O6 N7 Co2 116.1(4) . . ?
O6 N7 O5 128.3(5) . . ?
O8 N8 Co2 120.0(4) . . ?
O8 N8 O7 120.2(5) . . ?
O7 N8 Co2 119.9(4) . . ?
C15 N11 C14 113.3(4) . . ?
C15 N11 Co2 107.8(3) . . ?
C15 N11 H11 111(4) . . ?
C14 N11 Co2 117.9(3) . . ?
C14 N11 H11 108(4) . . ?
Co2 N11 H11 97(4) . . ?
C16 N12 Co2 109.5(3) . . ?
C16 N12 H12C 96(5) . . ?
C16 N12 H12D 94(5) . . ?
Co2 N12 H12C 111(4) . . ?
Co2 N12 H12D 140(5) . . ?
H12C N12 H12D 97(3) . . ?
C11 N9 Co2 107.4(3) . . ?
C11 N9 H9 114(4) . . ?
C10 N9 C11 113.1(4) . . ?
C10 N9 Co2 118.7(4) . . ?
C10 N9 H9 107(4) . . ?
Co2 N9 H9 96(4) . . ?
C12 N10 Co2 109.1(3) . . ?
C12 N10 H10C 102(5) . . ?
C12 N10 H10D 103(5) . . ?
Co2 N10 H10C 106(4) . . ?
Co2 N10 H10D 108(5) . . ?
H10C N10 H10D 129(7) . . ?

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
C23 C24 N18 Co3 40.3(5) . . . . ?
C24 C23 N17 C22 168.7(4) . . . . ?
C24 C23 N17 Co3 36.2(5) . . . . ?
C19 C20 N16 Co3 40.9(6) . . . . ?
C20 C19 N15 C18 168.0(5) . . . . ?
C20 C19 N15 Co3 35.2(5) . . . . ?
C21 C22 N17 C23 58.6(6) . . . . ?
C21 C22 N17 Co3 -174.4(3) . . . . ?
C17 C18 N15 C19 58.3(6) . . . . ?
C17 C18 N15 Co3 -174.2(4) . . . . ?
N17 C23 C24 N18 -50.0(6) . . . . ?
N17 C22 C21 Cl6 57.0(5) . . . . ?
N15 C19 C20 N16 -50.0(6) . . . . ?
N15 C18 C17 Cl5 57.4(6) . . . . ?
C3 C4 N4 Co1 -40.6(5) . . . . ?
C4 C3 N3 C2 -168.3(5) . . . . ?
C4 C3 N3 Co1 -36.0(5) . . . . ?
C7 C8 N6 Co1 -40.9(5) . . . . ?
C8 C7 N5 C6 -169.2(5) . . . . ?
C8 C7 N5 Co1 -36.1(5) . . . . ?
C1 C2 N3 C3 -58.2(6) . . . . ?
C1 C2 N3 Co1 174.6(3) . . . . ?
C5 C6 N5 C7 -57.3(6) . . . . ?
C5 C6 N5 Co1 174.8(4) . . . . ?
N3 C3 C4 N4 50.3(6) . . . . ?
N3 C2 C1 Cl1 -58.1(5) . . . . ?
N5 C7 C8 N6 50.4(6) . . . . ?
N5 C6 C5 Cl2 -58.6(6) . . . . ?
C15 C16 N12 Co2 40.0(5) . . . . ?
C16 C15 N11 C14 167.9(4) . . . . ?
C16 C15 N11 Co2 35.7(5) . . . . ?
C11 C12 N10 Co2 39.9(5) . . . . ?
C12 C11 N9 C10 168.3(5) . . . . ?
C12 C11 N9 Co2 35.4(5) . . . . ?
C13 C14 N11 C15 57.6(6) . . . . ?
C13 C14 N11 Co2 -175.3(4) . . . . ?
C9 C10 N9 C11 58.3(6) . . . . ?
C9 C10 N9 Co2 -174.5(4) . . . . ?
N11 C15 C16 N12 -49.8(6) . . . . ?
N11 C14 C13 Cl4 58.5(5) . . . . ?
N9 C11 C12 N10 -49.7(6) . . . . ?
N9 C10 C9 Cl3 57.8(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.060 0.274 0.424 15.0 9.7 ?
2 0.060 0.726 0.576 15.0 9.9 ?
3 0.161 0.316 0.660 12.9 9.9 ?
4 0.179 0.020 0.668 12.1 9.5 ?
5 0.279 0.613 0.754 13.7 9.6 ?
6 0.402 0.058 0.902 14.6 10.1 ?
7 0.493 0.350 0.008 13.1 9.8 ?
8 0.507 0.650 -0.008 13.1 10.1 ?
9 0.598 0.942 0.098 14.6 9.8 ?
10 0.721 0.387 0.246 13.7 9.8 ?
11 0.821 -0.020 0.332 12.1 9.8 ?
12 0.839 0.684 0.340 12.9 9.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6 5 7 0.1699 5.9984 4.9992 6.9962 0.0944 0.3796 0.8726
-6 -5 -7 0.1789 -5.9984 -4.9992 -6.9962 -0.0944 -0.3796 -0.8726
8 -2 -2 0.0873 7.9991 -2.0005 -2.0063 -0.1476 -0.7313 0.6898
-8 2 2 0.0763 -7.9991 2.0005 2.0063 0.1476 0.7313 -0.6898
-6 4 5 0.0923 -5.9997 4.0002 5.0051 0.1773 0.9251 -0.3742
6 -4 -5 0.0923 5.9997 -4.0002 -5.0051 -0.1773 -0.9251 0.3742
6 7 0 0.1009 5.9995 7.0003 -0.0047 0.6688 -0.1517 0.7099
7 0 7 0.1658 6.9981 -0.0014 6.9955 -0.4174 0.1588 0.8821
4 8 -2 0.0770 4.0001 8.0008 -2.0034 0.8891 -0.1654 0.4755
-4 -8 2 0.0770 -4.0001 -8.0008 2.0034 -0.8891 0.1654 -0.4755
0 7 8 0.1380 -0.0008 6.9997 8.0008 0.2822 0.9015 0.3500
0 -7 -8 0.1380 0.0008 -6.9997 -8.0008 -0.2822 -0.9015 -0.3500

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

data_kjk35ab
_database_code_depnum_ccdc_archive 'CCDC 2163491'
loop_
_audit_author_name
_audit_author_address
'Matthew Polson'
;Univeristy of Canterbury
New Zealand
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_audit_creation_date             2022-03-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H24 Cl2 Co N4 O2, Cl'
_chemical_formula_sum            'C8 H24 Cl3 Co N4 O2'
_chemical_formula_weight         373.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5210(7)
_cell_length_b                   10.6094(6)
_cell_length_c                   12.7807(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.647(6)
_cell_angle_gamma                90
_cell_volume                     1544.44(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3968
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.3475
_cell_measurement_theta_min      3.4950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.508
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_exptl_absorpt_special_details   
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.1147
_exptl_crystal_size_mid          0.0697
_exptl_crystal_size_min          0.0572
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11198
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.475
_diffrn_reflns_theta_min         4.821
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2264
_reflns_number_total             2814
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2814
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+1.8498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1081
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H,H,H) groups
2. Restrained distances
 H1B-N1
 0.86 with sigma of 0.02
 H1A-N1
 0.86 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1C,H1D), C2(H2B,H2C), C5(H5A,H5B), C6(H6A,H6B), C4(H4C,H4D), C3(H3A,H3B),
 C7(H7A,H7B), C8(H8A,H8B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.56632(5) 0.32855(6) 0.30763(5) 0.01883(17) Uani 1 1 d . . . . .
Cl1 Cl 0.55186(8) 0.12901(9) 0.24795(8) 0.0281(2) Uani 1 1 d . . . . .
Cl2 Cl 0.57522(8) 0.52980(8) 0.36448(7) 0.0226(2) Uani 1 1 d . . . . .
Cl3 Cl 0.35327(9) 0.59211(10) 0.12373(8) 0.0301(2) Uani 1 1 d . . . . .
O1 O 0.9351(3) 0.2078(3) 0.4631(3) 0.0346(7) Uani 1 1 d . . . . .
O2 O 0.6925(3) 0.2958(3) 0.6575(2) 0.0298(7) Uani 1 1 d . . . . .
N2 N 0.7418(3) 0.3113(3) 0.3287(3) 0.0232(7) Uani 1 1 d . . . . .
N1 N 0.5798(3) 0.3923(3) 0.1665(3) 0.0259(7) Uani 1 1 d D . . . .
N4 N 0.3966(3) 0.3456(3) 0.2780(3) 0.0224(7) Uani 1 1 d . . . . .
N3 N 0.5427(3) 0.2718(3) 0.4526(3) 0.0209(7) Uani 1 1 d . . . . .
C1 C 0.7025(4) 0.4291(4) 0.1635(3) 0.0279(9) Uani 1 1 d . . . . .
H1C H 0.718934 0.510356 0.197249 0.033 Uiso 1 1 calc R U . . .
H1D H 0.717233 0.434822 0.090908 0.033 Uiso 1 1 calc R U . . .
C2 C 0.7785(4) 0.3288(4) 0.2220(3) 0.0276(9) Uani 1 1 d . . . . .
H2B H 0.769562 0.250258 0.182777 0.033 Uiso 1 1 calc R U . . .
H2C H 0.860318 0.353834 0.229939 0.033 Uiso 1 1 calc R U . . .
C5 C 0.8137(3) 0.3869(4) 0.4132(3) 0.0254(8) Uani 1 1 d . . . . .
H5A H 0.777085 0.384483 0.476774 0.031 Uiso 1 1 calc R U . . .
H5B H 0.815261 0.474058 0.390457 0.031 Uiso 1 1 calc R U . . .
C6 C 0.9386(4) 0.3384(4) 0.4388(4) 0.0302(9) Uani 1 1 d . . . . .
H6A H 0.979493 0.351001 0.378602 0.036 Uiso 1 1 calc R U . . .
H6B H 0.980232 0.384081 0.498655 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3480(3) 0.3443(4) 0.3793(3) 0.0233(8) Uani 1 1 d . . . . .
H4C H 0.264814 0.324803 0.366755 0.028 Uiso 1 1 calc R U . . .
H4D H 0.358692 0.425788 0.413862 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4145(3) 0.2443(4) 0.4466(3) 0.0232(8) Uani 1 1 d . . . . .
H3A H 0.392501 0.244866 0.516914 0.028 Uiso 1 1 calc R U . . .
H3B H 0.396625 0.161833 0.415483 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6160(4) 0.1703(4) 0.5099(3) 0.0260(9) Uani 1 1 d . . . . .
H7A H 0.693961 0.172820 0.490113 0.031 Uiso 1 1 calc R U . . .
H7B H 0.581613 0.088961 0.489064 0.031 Uiso 1 1 calc R U . . .
C8 C 0.6252(4) 0.1848(4) 0.6286(3) 0.0292(9) Uani 1 1 d . . . . .
H8A H 0.547667 0.192736 0.648807 0.035 Uiso 1 1 calc R U . . .
H8B H 0.663566 0.111815 0.664143 0.035 Uiso 1 1 calc R U . . .
H2A H 0.754(5) 0.237(5) 0.346(4) 0.044 Uiso 1 1 d . U . . .
H1 H 0.994(5) 0.173(5) 0.439(4) 0.044 Uiso 1 1 d . U . . .
H2 H 0.677(5) 0.328(5) 0.712(4) 0.044 Uiso 1 1 d . U . . .
H3 H 0.562(5) 0.340(5) 0.484(4) 0.044 Uiso 1 1 d . U . . .
H4A H 0.378(5) 0.408(5) 0.242(4) 0.044 Uiso 1 1 d . U . . .
H4B H 0.363(5) 0.284(5) 0.238(4) 0.044 Uiso 1 1 d . U . . .
H1A H 0.530(4) 0.453(3) 0.156(4) 0.044 Uiso 1 1 d D U . . .
H1B H 0.558(5) 0.333(4) 0.122(3) 0.044 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.2479(11) . ?
Co1 Cl2 2.2528(11) . ?
Co1 N2 2.008(3) . ?
Co1 N1 1.954(4) . ?
Co1 N4 1.943(3) . ?
Co1 N3 2.006(3) . ?
O1 C6 1.422(5) . ?
O1 H1 0.87(5) . ?
O2 C8 1.428(5) . ?
O2 H2 0.81(5) . ?
N2 C2 1.498(5) . ?
N2 C5 1.493(5) . ?
N2 H2A 0.83(5) . ?
N1 C1 1.473(5) . ?
N1 H1A 0.860(19) . ?
N1 H1B 0.859(19) . ?
N4 C4 1.486(5) . ?
N4 H4A 0.82(5) . ?
N4 H4B 0.88(5) . ?
N3 C3 1.496(5) . ?
N3 C7 1.490(5) . ?
N3 H3 0.84(5) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C1 C2 1.504(6) . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.517(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C4 C3 1.502(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.513(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

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
Cl1 Co1 Cl2 178.20(4) . . ?
N2 Co1 Cl1 88.93(10) . . ?
N2 Co1 Cl2 92.70(10) . . ?
N1 Co1 Cl1 91.41(11) . . ?
N1 Co1 Cl2 87.92(11) . . ?
N1 Co1 N2 86.38(14) . . ?
N1 Co1 N3 175.84(14) . . ?
N4 Co1 Cl1 90.01(11) . . ?
N4 Co1 Cl2 88.31(11) . . ?
N4 Co1 N2 176.49(14) . . ?
N4 Co1 N1 90.30(15) . . ?
N4 Co1 N3 86.32(14) . . ?
N3 Co1 Cl1 91.00(10) . . ?
N3 Co1 Cl2 89.57(10) . . ?
N3 Co1 N2 97.05(13) . . ?
C6 O1 H1 107(3) . . ?
C8 O2 H2 112(4) . . ?
Co1 N2 H2A 104(4) . . ?
C2 N2 Co1 106.4(2) . . ?
C2 N2 H2A 108(4) . . ?
C5 N2 Co1 119.1(3) . . ?
C5 N2 C2 113.0(3) . . ?
C5 N2 H2A 106(4) . . ?
Co1 N1 H1A 105(3) . . ?
Co1 N1 H1B 107(3) . . ?
C1 N1 Co1 109.0(2) . . ?
C1 N1 H1A 114(4) . . ?
C1 N1 H1B 111(4) . . ?
H1A N1 H1B 109(5) . . ?
Co1 N4 H4A 111(4) . . ?
Co1 N4 H4B 113(3) . . ?
C4 N4 Co1 109.2(2) . . ?
C4 N4 H4A 113(4) . . ?
C4 N4 H4B 108(3) . . ?
H4A N4 H4B 102(5) . . ?
Co1 N3 H3 97(4) . . ?
C3 N3 Co1 106.3(2) . . ?
C3 N3 H3 113(4) . . ?
C7 N3 Co1 121.7(3) . . ?
C7 N3 C3 111.5(3) . . ?
C7 N3 H3 107(4) . . ?
N1 C1 H1C 110.4 . . ?
N1 C1 H1D 110.4 . . ?
N1 C1 C2 106.8(3) . . ?
H1C C1 H1D 108.6 . . ?
C2 C1 H1C 110.4 . . ?
C2 C1 H1D 110.4 . . ?
N2 C2 C1 108.5(3) . . ?
N2 C2 H2B 110.0 . . ?
N2 C2 H2C 110.0 . . ?
C1 C2 H2B 110.0 . . ?
C1 C2 H2C 110.0 . . ?
H2B C2 H2C 108.4 . . ?
N2 C5 H5A 109.2 . . ?
N2 C5 H5B 109.2 . . ?
N2 C5 C6 112.2(3) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
O1 C6 C5 108.8(3) . . ?
O1 C6 H6A 109.9 . . ?
O1 C6 H6B 109.9 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N4 C4 H4C 110.5 . . ?
N4 C4 H4D 110.5 . . ?
N4 C4 C3 106.2(3) . . ?
H4C C4 H4D 108.7 . . ?
C3 C4 H4C 110.5 . . ?
C3 C4 H4D 110.5 . . ?
N3 C3 C4 107.9(3) . . ?
N3 C3 H3A 110.1 . . ?
N3 C3 H3B 110.1 . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
N3 C7 H7A 109.3 . . ?
N3 C7 H7B 109.3 . . ?
N3 C7 C8 111.6(3) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
O2 C8 C7 107.3(3) . . ?
O2 C8 H8A 110.3 . . ?
O2 C8 H8B 110.3 . . ?
C7 C8 H8A 110.3 . . ?
C7 C8 H8B 110.3 . . ?
H8A C8 H8B 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N2 C2 C1 37.6(4) . . . . ?
Co1 N2 C5 C6 164.5(3) . . . . ?
Co1 N1 C1 C2 41.6(4) . . . . ?
Co1 N4 C4 C3 -41.4(3) . . . . ?
Co1 N3 C3 C4 -40.1(3) . . . . ?
Co1 N3 C7 C8 152.8(3) . . . . ?
N2 C5 C6 O1 -53.8(5) . . . . ?
N1 C1 C2 N2 -52.6(4) . . . . ?
N4 C4 C3 N3 53.8(4) . . . . ?
N3 C7 C8 O2 -68.0(4) . . . . ?
C2 N2 C5 C6 -69.5(4) . . . . ?
C5 N2 C2 C1 -94.8(4) . . . . ?
C3 N3 C7 C8 -80.5(4) . . . . ?
C7 N3 C3 C4 -174.8(3) . . . . ?

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

data_kjk48a-
_database_code_depnum_ccdc_archive 'CCDC 2163486'
loop_
_audit_author_name
_audit_author_address
'Matthew Polson'
;Univeristy of Canterbury
New Zealand
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_audit_creation_date             2022-03-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H22 Cl4 Co N4, Cl, 2(C2 H6 O)'
_chemical_formula_sum            'C12 H34 Cl5 Co N4 O2'
_chemical_formula_weight         502.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.2961(3)
_cell_length_b                   8.06940(10)
_cell_length_c                   27.6193(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4300.54(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    52912
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      37.9944
_cell_measurement_theta_min      2.6243
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_exptl_absorpt_special_details   
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.3873
_exptl_crystal_size_mid          0.1887
_exptl_crystal_size_min          0.173
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            244629
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.084
_diffrn_reflns_theta_min         2.736
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10102
_reflns_number_total             11529
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         11529
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+3.0345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0793
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All N(H) groups, All N(H,H)
  groups, All O(H) groups
2. Restrained distances
 H3A-N3
 0.86 with sigma of 0.02
 N3-H3B
 0.86 with sigma of 0.02
 H4-N4
 0.86 with sigma of 0.02
 H1B-N1
 0.86 with sigma of 0.02
 H1A-N1
 0.86 with sigma of 0.02
 N2-H2
 0.86 with sigma of 0.02
 O2-H2C
 0.86 with sigma of 0.02
 O1-H1
 0.86 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 N2(H2)
3.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C3(H3C,H3D), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C2(H2A,H2B),
 C1(H1C,H1D), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B)
3.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.50913(2) 0.56184(2) 0.37000(2) 0.01145(3) Uani 1 1 d . . . . .
Cl1 Cl 0.58453(2) 0.56893(3) 0.30792(2) 0.01625(4) Uani 1 1 d . . . . .
Cl2 Cl 0.43509(2) 0.55307(3) 0.43191(2) 0.01553(4) Uani 1 1 d . . . . .
Cl6 Cl 0.500000 -0.05555(5) 0.250000 0.02542(8) Uani 1 2 d S T P . .
Cl5 Cl 0.500000 0.000000 0.500000 0.02744(8) Uani 1 2 d S . P . .
Cl4 Cl 0.25943(2) 0.75099(4) 0.30636(2) 0.02893(6) Uani 1 1 d . . . . .
Cl3 Cl 0.71590(2) 0.25915(5) 0.43482(2) 0.03165(7) Uani 1 1 d . . . . .
O1 O 0.59129(5) 0.09383(12) 0.32829(3) 0.02425(16) Uani 1 1 d D . . . .
H1 H 0.568067 0.052815 0.306510 0.036 Uiso 1 1 calc DR U . . .
O2 O 0.40447(5) 0.10998(13) 0.41464(4) 0.02686(18) Uani 1 1 d D . . . .
H2C H 0.426978 0.073941 0.437520 0.040 Uiso 1 1 calc DR U . . .
N3 N 0.48236(4) 0.33789(11) 0.35144(3) 0.01364(13) Uani 1 1 d D . . . .
N2 N 0.58638(4) 0.48327(11) 0.41243(3) 0.01465(13) Uani 1 1 d D . . . .
H2 H 0.626100 0.465887 0.390910 0.022 Uiso 1 1 calc DR U . . .
N4 N 0.43420(4) 0.63828(11) 0.32561(3) 0.01417(13) Uani 1 1 d D . . . .
N1 N 0.53788(5) 0.78601(11) 0.38945(3) 0.01748(15) Uani 1 1 d D . . . .
H1A H 0.540694 0.851004 0.363488 0.026 Uiso 1 1 calc DR U . . .
H1B H 0.506670 0.829147 0.409552 0.026 Uiso 1 1 calc DR U . . .
C3 C 0.38853(5) 0.49346(13) 0.31615(4) 0.01576(15) Uani 1 1 d . . . . .
H3C H 0.361196 0.511983 0.287176 0.019 Uiso 1 1 calc R U . . .
H3D H 0.357216 0.476319 0.343160 0.019 Uiso 1 1 calc R U . . .
C4 C 0.43462(5) 0.34473(13) 0.30966(4) 0.01646(16) Uani 1 1 d . . . . .
H4A H 0.406945 0.244509 0.308205 0.020 Uiso 1 1 calc R U . . .
H4B H 0.460694 0.354293 0.279761 0.020 Uiso 1 1 calc R U . . .
C5 C 0.57714(5) 0.32576(14) 0.43907(4) 0.01800(17) Uani 1 1 d . . . . .
H5A H 0.568151 0.238117 0.415874 0.022 Uiso 1 1 calc R U . . .
H5B H 0.536623 0.335471 0.459666 0.022 Uiso 1 1 calc R U . . .
C6 C 0.63835(6) 0.27596(15) 0.47004(4) 0.01981(18) Uani 1 1 d . . . . .
H6A H 0.628725 0.170327 0.485389 0.024 Uiso 1 1 calc R U . . .
H6B H 0.645085 0.357754 0.495338 0.024 Uiso 1 1 calc R U . . .
C2 C 0.60588(6) 0.62345(14) 0.44455(4) 0.01941(18) Uani 1 1 d . . . . .
H2A H 0.651398 0.604890 0.458434 0.023 Uiso 1 1 calc R U . . .
H2B H 0.572646 0.634626 0.470694 0.023 Uiso 1 1 calc R U . . .
C1 C 0.60618(6) 0.77696(14) 0.41371(4) 0.02120(19) Uani 1 1 d . . . . .
H1C H 0.613534 0.874387 0.433627 0.025 Uiso 1 1 calc R U . . .
H1D H 0.642992 0.771025 0.389851 0.025 Uiso 1 1 calc R U . . .
C7 C 0.39440(6) 0.78754(14) 0.33966(4) 0.01936(18) Uani 1 1 d . . . . .
H7A H 0.426705 0.876638 0.346456 0.023 Uiso 1 1 calc R U . . .
H7B H 0.369327 0.763944 0.369307 0.023 Uiso 1 1 calc R U . . .
C8 C 0.34318(6) 0.84642(15) 0.30167(5) 0.0229(2) Uani 1 1 d . . . . .
H8A H 0.362086 0.823589 0.269820 0.028 Uiso 1 1 calc R U . . .
H8B H 0.337791 0.965515 0.304588 0.028 Uiso 1 1 calc R U . . .
C9 C 0.65787(6) 0.14099(16) 0.30967(5) 0.0244(2) Uani 1 1 d . . . . .
H9A H 0.672141 0.244158 0.324689 0.029 Uiso 1 1 calc R U . . .
H9B H 0.654157 0.159885 0.275086 0.029 Uiso 1 1 calc R U . . .
C10 C 0.71220(7) 0.01070(18) 0.31895(5) 0.0275(2) Uani 1 1 d . . . . .
H10A H 0.718255 -0.003092 0.353217 0.041 Uiso 1 1 calc R U . . .
H10B H 0.755263 0.044621 0.304649 0.041 Uiso 1 1 calc R U . . .
H10C H 0.697688 -0.092443 0.304908 0.041 Uiso 1 1 calc R U . . .
C12 C 0.33846(8) 0.16649(19) 0.43153(7) 0.0352(3) Uani 1 1 d . . . . .
H12A H 0.323440 0.258680 0.411583 0.042 Uiso 1 1 calc R U . . .
H12B H 0.343356 0.206647 0.464454 0.042 Uiso 1 1 calc R U . . .
C11 C 0.28422(8) 0.0348(2) 0.43044(6) 0.0346(3) Uani 1 1 d . . . . .
H11A H 0.278495 -0.004221 0.397847 0.052 Uiso 1 1 calc R U . . .
H11B H 0.241142 0.079472 0.441924 0.052 Uiso 1 1 calc R U . . .
H11C H 0.298126 -0.055596 0.450841 0.052 Uiso 1 1 calc R U . . .
H4 H 0.4561(12) 0.663(3) 0.2996(7) 0.052 Uiso 1 1 d D U . . .
H3A H 0.4611(12) 0.288(3) 0.3755(7) 0.052 Uiso 1 1 d D U . . .
H3B H 0.5179(10) 0.279(3) 0.3435(9) 0.052 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.2495(3) . ?
Co1 Cl2 2.2292(3) . ?
Co1 N3 1.9481(9) . ?
Co1 N2 1.9993(9) . ?
Co1 N4 1.9937(9) . ?
Co1 N1 1.9668(9) . ?
Cl4 C8 1.7947(12) . ?
Cl3 C6 1.7899(11) . ?
O1 H1 0.8200 . ?
O1 C9 1.4351(16) . ?
O2 H2C 0.8200 . ?
O2 C12 1.4310(18) . ?
N3 C4 1.4776(13) . ?
N3 H3A 0.879(16) . ?
N3 H3B 0.865(16) . ?
N2 H2 0.9800 . ?
N2 C5 1.4794(14) . ?
N2 C2 1.4859(14) . ?
N4 C3 1.4868(14) . ?
N4 C7 1.4802(13) . ?
N4 H4 0.858(15) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C1 1.4804(15) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C3 C4 1.5045(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.5126(15) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.5034(17) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.5176(16) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.5067(18) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.492(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

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
Cl2 Co1 Cl1 179.438(12) . . ?
N3 Co1 Cl1 89.68(3) . . ?
N3 Co1 Cl2 90.14(3) . . ?
N3 Co1 N2 93.31(4) . . ?
N3 Co1 N4 86.15(4) . . ?
N3 Co1 N1 178.79(4) . . ?
N2 Co1 Cl1 88.43(3) . . ?
N2 Co1 Cl2 91.05(3) . . ?
N4 Co1 Cl1 89.56(3) . . ?
N4 Co1 Cl2 90.96(3) . . ?
N4 Co1 N2 177.92(4) . . ?
N1 Co1 Cl1 90.13(3) . . ?
N1 Co1 Cl2 90.03(3) . . ?
N1 Co1 N2 85.49(4) . . ?
N1 Co1 N4 95.04(4) . . ?
C9 O1 H1 109.5 . . ?
C12 O2 H2C 109.5 . . ?
Co1 N3 H3A 110.4(16) . . ?
Co1 N3 H3B 111.7(16) . . ?
C4 N3 Co1 109.65(6) . . ?
C4 N3 H3A 108.5(16) . . ?
C4 N3 H3B 108.5(16) . . ?
H3A N3 H3B 108(2) . . ?
Co1 N2 H2 105.8 . . ?
C5 N2 Co1 118.30(6) . . ?
C5 N2 H2 105.8 . . ?
C5 N2 C2 112.80(8) . . ?
C2 N2 Co1 107.29(7) . . ?
C2 N2 H2 105.8 . . ?
Co1 N4 H4 103.3(16) . . ?
C3 N4 Co1 107.14(6) . . ?
C3 N4 H4 109.3(16) . . ?
C7 N4 Co1 117.83(7) . . ?
C7 N4 C3 112.22(8) . . ?
C7 N4 H4 106.4(16) . . ?
Co1 N1 H1A 109.8 . . ?
Co1 N1 H1B 109.8 . . ?
H1A N1 H1B 108.3 . . ?
C1 N1 Co1 109.23(7) . . ?
C1 N1 H1A 109.8 . . ?
C1 N1 H1B 109.8 . . ?
N4 C3 H3C 110.3 . . ?
N4 C3 H3D 110.3 . . ?
N4 C3 C4 107.31(8) . . ?
H3C C3 H3D 108.5 . . ?
C4 C3 H3C 110.3 . . ?
C4 C3 H3D 110.3 . . ?
N3 C4 C3 107.78(8) . . ?
N3 C4 H4A 110.2 . . ?
N3 C4 H4B 110.2 . . ?
C3 C4 H4A 110.2 . . ?
C3 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
N2 C5 H5A 108.6 . . ?
N2 C5 H5B 108.6 . . ?
N2 C5 C6 114.54(9) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
Cl3 C6 H6A 109.3 . . ?
Cl3 C6 H6B 109.3 . . ?
C5 C6 Cl3 111.45(8) . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N2 C2 H2A 110.4 . . ?
N2 C2 H2B 110.4 . . ?
N2 C2 C1 106.86(9) . . ?
H2A C2 H2B 108.6 . . ?
C1 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
N1 C1 C2 107.08(9) . . ?
N1 C1 H1C 110.3 . . ?
N1 C1 H1D 110.3 . . ?
C2 C1 H1C 110.3 . . ?
C2 C1 H1D 110.3 . . ?
H1C C1 H1D 108.6 . . ?
N4 C7 H7A 108.7 . . ?
N4 C7 H7B 108.7 . . ?
N4 C7 C8 114.29(10) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
Cl4 C8 H8A 108.8 . . ?
Cl4 C8 H8B 108.8 . . ?
C7 C8 Cl4 113.71(8) . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
O1 C9 H9A 109.2 . . ?
O1 C9 H9B 109.2 . . ?
O1 C9 C10 112.14(11) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C12 H12A 109.0 . . ?
O2 C12 H12B 109.0 . . ?
O2 C12 C11 113.01(13) . . ?
H12A C12 H12B 107.8 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N3 C4 C3 -36.89(9) . . . . ?
Co1 N2 C5 C6 179.74(7) . . . . ?
Co1 N2 C2 C1 -42.22(10) . . . . ?
Co1 N4 C3 C4 -40.86(9) . . . . ?
Co1 N4 C7 C8 174.47(7) . . . . ?
Co1 N1 C1 C2 -39.05(10) . . . . ?
N2 C5 C6 Cl3 -57.26(12) . . . . ?
N2 C2 C1 N1 53.57(11) . . . . ?
N4 C3 C4 N3 51.31(10) . . . . ?
N4 C7 C8 Cl4 88.05(11) . . . . ?
C3 N4 C7 C8 -60.39(12) . . . . ?
C5 N2 C2 C1 -174.25(9) . . . . ?
C2 N2 C5 C6 -53.91(12) . . . . ?
C7 N4 C3 C4 -171.68(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
