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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2012671'
loop_
_audit_author_name
_audit_author_address
'Angshuman Roychoudhury'
;IISER Mohali INDIA
India
;
_audit_update_record             
;
2020-06-28 deposited with the CCDC.	2021-04-06 downloaded from the CCDC.
;
_audit_creation_date             2020-06-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H35 Cl2 Co N7'
_chemical_formula_sum            'C35 H35 Cl2 Co N7'
_chemical_formula_weight         683.53
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.1685(6)
_cell_length_b                   35.634(2)
_cell_length_c                   10.5820(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.904(4)
_cell_angle_gamma                90
_cell_volume                     3477.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    111
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       squar
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29878
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.416
_diffrn_reflns_theta_min         2.198
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega 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                4944
_reflns_number_total             8596
_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       'SAINT (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         8596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.0994
_refine_ls_restrained_S_all      1.076
_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)+(0.0578P)²+23.8877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2439
_refine_ls_wR_factor_ref         0.2703
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C32(H32), C17(H17), C36(H36), C33(H33), C3(H3), C35(H35), C022(H022),
 C4(H4), C18(H18), C37(H37), C028(H028), C7(H7), C6(H6), C15(H15), C38(H38),
 C20(H20), C39(H39), C19(H19), C11(H11), C10(H10), C13(H13), C12(H12)
2.b Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C42(H42A,H42B,
 H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.54674(10) 0.34956(2) 0.12527(9) 0.0360(2) Uani 1 1 d . . . . .
Cl1 Cl 0.3073(2) 0.36095(6) 0.0487(2) 0.0545(5) Uani 1 1 d . . . . .
Cl2 Cl 0.7584(2) 0.37491(6) 0.1348(2) 0.0522(5) Uani 1 1 d . . . . .
N2 N 0.5600(6) 0.27457(15) 0.0075(6) 0.0392(13) Uani 1 1 d . . . . .
N3 N 0.6034(6) 0.30065(15) 0.2219(5) 0.0339(12) Uani 1 1 d . . . . .
N5 N 0.5938(6) 0.36454(15) 0.3387(5) 0.0396(13) Uani 1 1 d . . . . .
N4 N 0.6525(6) 0.33317(16) 0.4254(5) 0.0408(13) Uani 1 1 d . . . . .
N1 N 0.5166(6) 0.31100(15) -0.0462(5) 0.0348(12) Uani 1 1 d . . . . .
C1 C 0.4581(7) 0.31447(19) -0.1802(7) 0.0379(15) Uani 1 1 d . . . . .
H1 H 0.451652 0.293218 -0.233565 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6064(7) 0.24838(18) -0.0703(7) 0.0361(14) Uani 1 1 d . . . . .
C32 C 0.6407(8) 0.23478(19) 0.2132(8) 0.0434(16) Uani 1 1 d . . . . .
H32 H 0.636980 0.213307 0.161855 0.052 Uiso 1 1 calc R U . . .
C30 C 0.6031(7) 0.26940(18) 0.1513(6) 0.0338(14) Uani 1 1 d . . . . .
C17 C 0.5146(9) 0.2203(2) -0.1482(8) 0.0487(18) Uani 1 1 d . . . . .
H17 H 0.424174 0.216989 -0.147702 0.058 Uiso 1 1 calc R U . . .
C5 C 0.2600(9) 0.4137(2) -0.4101(8) 0.055(2) Uani 1 1 d . . . . .
C2 C 0.4023(7) 0.34937(19) -0.2521(6) 0.0364(14) Uani 1 1 d . . . . .
C36 C 0.7989(10) 0.3437(2) 0.8085(8) 0.058(2) Uani 1 1 d . . . . .
H36 H 0.767792 0.341561 0.879172 0.069 Uiso 1 1 calc R U . . .
C34 C 0.7483(8) 0.33928(19) 0.5674(6) 0.0394(15) Uani 1 1 d . . . . .
C33 C 0.6845(8) 0.2335(2) 0.3567(7) 0.0424(16) Uani 1 1 d . . . . .
H33 H 0.706672 0.210480 0.402267 0.051 Uiso 1 1 calc R U . . .
C3 C 0.3008(7) 0.3468(2) -0.3917(7) 0.0420(15) Uani 1 1 d . . . . .
H3 H 0.279046 0.323369 -0.433896 0.050 Uiso 1 1 calc R U . . .
C35 C 0.7038(9) 0.3354(2) 0.6712(7) 0.0536(19) Uani 1 1 d . . . . .
H35 H 0.610138 0.327280 0.650813 0.064 Uiso 1 1 calc R U . . .
C022 C 0.6958(7) 0.2661(2) 0.4332(7) 0.0410(16) Uani 1 1 d . . . . .
H022 H 0.731312 0.265455 0.529837 0.049 Uiso 1 1 calc R U . . .
C4 C 0.2325(9) 0.3779(2) -0.4677(8) 0.057(2) Uani 1 1 d . . . . .
H4 H 0.166360 0.374907 -0.560041 0.068 Uiso 1 1 calc R U . . .
C14 C 0.5111(10) 0.4285(2) 0.3251(8) 0.054(2) Uani 1 1 d . . . . .
C18 C 0.5605(10) 0.1972(2) -0.2276(8) 0.060(2) Uani 1 1 d . . . . .
H18 H 0.500272 0.178042 -0.280670 0.072 Uiso 1 1 calc R U . . .
C026 C 0.6528(7) 0.29932(19) 0.3613(7) 0.0350(14) Uani 1 1 d . . . . .
C37 C 0.9376(9) 0.3548(2) 0.8392(8) 0.060(2) Uani 1 1 d . . . . .
H37 H 1.000746 0.359978 0.931028 0.072 Uiso 1 1 calc R U . . .
C028 C 0.7402(9) 0.2535(2) -0.0697(9) 0.055(2) Uani 1 1 d . . . . .
H028 H 0.801075 0.272479 -0.016103 0.066 Uiso 1 1 calc R U . . .
C7 C 0.4349(8) 0.3850(2) -0.1962(7) 0.0452(17) Uani 1 1 d . . . . .
H7 H 0.504077 0.388026 -0.105091 0.054 Uiso 1 1 calc R U . . .
C6 C 0.3672(10) 0.4163(2) -0.2725(8) 0.057(2) Uani 1 1 d . . . . .
H6 H 0.393287 0.439826 -0.231783 0.069 Uiso 1 1 calc R U . . .
C15 C 0.5725(9) 0.3942(2) 0.3950(7) 0.053(2) Uani 1 1 d . . . . .
H15 H 0.599392 0.393358 0.490573 0.063 Uiso 1 1 calc R U . . .
C38 C 0.9854(9) 0.3585(3) 0.7343(9) 0.066(2) Uani 1 1 d . . . . .
H38 H 1.079690 0.366207 0.754811 0.079 Uiso 1 1 calc R U . . .
C20 C 0.7840(11) 0.2304(3) -0.1495(11) 0.073(3) Uani 1 1 d . . . . .
H20 H 0.874545 0.233820 -0.149653 0.088 Uiso 1 1 calc R U . . .
C39 C 0.8896(8) 0.3506(2) 0.5998(9) 0.057(2) Uani 1 1 d . . . . .
H39 H 0.920046 0.352862 0.528696 0.068 Uiso 1 1 calc R U . . .
C19 C 0.6951(12) 0.2024(3) -0.2282(10) 0.069(3) Uani 1 1 d . . . . .
H19 H 0.725054 0.186929 -0.281879 0.083 Uiso 1 1 calc R U . . .
C11 C 0.5021(11) 0.4388(2) 0.1962(9) 0.064(2) Uani 1 1 d . . . . .
H11 H 0.549375 0.424271 0.155127 0.077 Uiso 1 1 calc R U . . .
C9 C 0.3567(11) 0.4935(2) 0.1846(10) 0.070(3) Uani 1 1 d . . . . .
C10 C 0.4249(12) 0.4701(2) 0.1253(10) 0.072(3) Uani 1 1 d . . . . .
H10 H 0.418758 0.475596 0.037048 0.086 Uiso 1 1 calc R U . . .
C13 C 0.4480(13) 0.4528(3) 0.3865(10) 0.085(3) Uani 1 1 d . . . . .
H13 H 0.453818 0.447446 0.474726 0.102 Uiso 1 1 calc R U . . .
C12 C 0.3765(14) 0.4848(3) 0.3176(12) 0.092(4) Uani 1 1 d . . . . .
H12 H 0.340252 0.501163 0.363624 0.111 Uiso 1 1 calc R U . . .
N7 N 0.1897(9) 0.4449(2) -0.4814(8) 0.078(2) Uani 1 1 d . . . . .
N6 N 0.2792(11) 0.5243(2) 0.1125(10) 0.099(3) Uani 1 1 d . . . . .
C40 C 0.0733(15) 0.4403(3) -0.6208(13) 0.140(6) Uani 1 1 d . . . . .
H40A H 0.111964 0.429695 -0.681487 0.209 Uiso 1 1 calc R U . . .
H40B H 0.030991 0.464316 -0.656160 0.209 Uiso 1 1 calc R U . . .
H40C H 0.000445 0.423885 -0.616535 0.209 Uiso 1 1 calc R U . . .
C41 C 0.2115(14) 0.4810(3) -0.4143(12) 0.103(4) Uani 1 1 d . . . . .
H41A H 0.182523 0.479859 -0.339013 0.155 Uiso 1 1 calc R U . . .
H41B H 0.154374 0.499513 -0.480653 0.155 Uiso 1 1 calc R U . . .
H41C H 0.312162 0.487716 -0.378643 0.155 Uiso 1 1 calc R U . . .
C43 C 0.2359(17) 0.5272(4) -0.0350(14) 0.134(6) Uani 1 1 d . . . . .
H43A H 0.312170 0.538762 -0.052107 0.201 Uiso 1 1 calc R U . . .
H43B H 0.149733 0.542251 -0.075819 0.201 Uiso 1 1 calc R U . . .
H43C H 0.216751 0.502627 -0.075750 0.201 Uiso 1 1 calc R U . . .
C42 C 0.215(2) 0.5489(4) 0.1779(19) 0.173(8) Uani 1 1 d . . . . .
H42A H 0.144248 0.535299 0.197749 0.259 Uiso 1 1 calc R U . . .
H42B H 0.168573 0.569433 0.116568 0.259 Uiso 1 1 calc R U . . .
H42C H 0.288749 0.558374 0.263122 0.259 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 Cl1 2.255(2) . ?
Co1 Cl2 2.297(2) . ?
Co1 N3 1.980(5) . ?
Co1 N5 2.169(5) . ?
Co1 N1 2.192(5) . ?
N2 N1 1.411(7) . ?
N2 C16 1.449(8) . ?
N2 C30 1.407(8) . ?
N3 C30 1.340(8) . ?
N3 C026 1.344(8) . ?
N5 N4 1.409(7) . ?
N5 C15 1.275(9) . ?
N4 C34 1.422(8) . ?
N4 C026 1.385(8) . ?
N1 C1 1.293(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.444(9) . ?
C16 C17 1.379(9) . ?
C16 C028 1.370(10) . ?
C32 H32 0.9300 . ?
C32 C30 1.373(9) . ?
C32 C33 1.391(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(10) . ?
C5 C4 1.392(11) . ?
C5 C6 1.407(11) . ?
C5 N7 1.363(10) . ?
C2 C3 1.404(8) . ?
C2 C7 1.382(9) . ?
C36 H36 0.9300 . ?
C36 C35 1.396(10) . ?
C36 C37 1.367(12) . ?
C34 C35 1.360(10) . ?
C34 C39 1.389(10) . ?
C33 H33 0.9300 . ?
C33 C022 1.394(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(10) . ?
C35 H35 0.9300 . ?
C022 H022 0.9300 . ?
C022 C026 1.375(9) . ?
C4 H4 0.9300 . ?
C14 C15 1.431(10) . ?
C14 C11 1.378(11) . ?
C14 C13 1.390(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(13) . ?
C37 H37 0.9300 . ?
C37 C38 1.393(12) . ?
C028 H028 0.9300 . ?
C028 C20 1.381(12) . ?
C7 H7 0.9300 . ?
C7 C6 1.377(10) . ?
C6 H6 0.9300 . ?
C15 H15 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.374(11) . ?
C20 H20 0.9300 . ?
C20 C19 1.367(13) . ?
C39 H39 0.9300 . ?
C19 H19 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.389(11) . ?
C9 C10 1.390(13) . ?
C9 C12 1.370(14) . ?
C9 N6 1.381(11) . ?
C10 H10 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.384(13) . ?
C12 H12 0.9300 . ?
N7 C40 1.461(12) . ?
N7 C41 1.441(12) . ?
N6 C43 1.436(15) . ?
N6 C42 1.433(17) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 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
Cl1 Co1 Cl2 142.64(8) . . ?
N3 Co1 Cl1 112.28(17) . . ?
N3 Co1 Cl2 105.07(16) . . ?
N3 Co1 N5 77.9(2) . . ?
N3 Co1 N1 77.5(2) . . ?
N5 Co1 Cl1 93.51(16) . . ?
N5 Co1 Cl2 93.78(17) . . ?
N5 Co1 N1 155.3(2) . . ?
N1 Co1 Cl1 93.55(15) . . ?
N1 Co1 Cl2 94.85(15) . . ?
N1 N2 C16 119.0(5) . . ?
C30 N2 N1 117.3(5) . . ?
C30 N2 C16 120.2(5) . . ?
C30 N3 Co1 120.8(4) . . ?
C30 N3 C026 119.6(5) . . ?
C026 N3 Co1 119.4(4) . . ?
N4 N5 Co1 109.3(4) . . ?
C15 N5 Co1 133.2(5) . . ?
C15 N5 N4 117.5(6) . . ?
N5 N4 C34 118.7(5) . . ?
C026 N4 N5 117.4(5) . . ?
C026 N4 C34 120.6(5) . . ?
N2 N1 Co1 109.4(4) . . ?
C1 N1 Co1 133.4(5) . . ?
C1 N1 N2 116.8(5) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 123.9(6) . . ?
C2 C1 H1 118.0 . . ?
C17 C16 N2 120.4(6) . . ?
C028 C16 N2 118.2(6) . . ?
C028 C16 C17 121.4(7) . . ?
C30 C32 H32 121.7 . . ?
C30 C32 C33 116.5(6) . . ?
C33 C32 H32 121.7 . . ?
N3 C30 N2 114.8(6) . . ?
N3 C30 C32 123.1(6) . . ?
C32 C30 N2 122.0(6) . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.5(8) . . ?
C18 C17 H17 120.8 . . ?
C4 C5 C6 115.9(7) . . ?
N7 C5 C4 122.9(8) . . ?
N7 C5 C6 121.2(8) . . ?
C3 C2 C1 116.8(6) . . ?
C7 C2 C1 126.6(6) . . ?
C7 C2 C3 116.5(6) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C37 C36 C35 120.1(7) . . ?
C35 C34 N4 121.7(7) . . ?
C35 C34 C39 119.4(7) . . ?
C39 C34 N4 118.9(6) . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C022 121.1(6) . . ?
C022 C33 H33 119.4 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.1(7) . . ?
C4 C3 H3 118.9 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 119.9(8) . . ?
C34 C35 H35 120.0 . . ?
C33 C022 H022 121.1 . . ?
C026 C022 C33 117.8(6) . . ?
C026 C022 H022 121.1 . . ?
C5 C4 H4 119.2 . . ?
C3 C4 C5 121.6(7) . . ?
C3 C4 H4 119.2 . . ?
C11 C14 C15 124.9(7) . . ?
C11 C14 C13 116.5(8) . . ?
C13 C14 C15 118.5(7) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(8) . . ?
C19 C18 H18 119.8 . . ?
N3 C026 N4 115.5(6) . . ?
N3 C026 C022 121.6(6) . . ?
C022 C026 N4 122.9(6) . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.7(7) . . ?
C38 C37 H37 119.7 . . ?
C16 C028 H028 120.3 . . ?
C16 C028 C20 119.5(8) . . ?
C20 C028 H028 120.3 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.4(7) . . ?
C6 C7 H7 119.3 . . ?
C5 C6 H6 118.9 . . ?
C7 C6 C5 122.2(7) . . ?
C7 C6 H6 118.9 . . ?
N5 C15 C14 126.2(7) . . ?
N5 C15 H15 116.9 . . ?
C14 C15 H15 116.9 . . ?
C37 C38 H38 120.9 . . ?
C39 C38 C37 118.2(8) . . ?
C39 C38 H38 120.9 . . ?
C028 C20 H20 119.7 . . ?
C19 C20 C028 120.5(8) . . ?
C19 C20 H20 119.7 . . ?
C34 C39 H39 119.2 . . ?
C38 C39 C34 121.6(8) . . ?
C38 C39 H39 119.2 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(8) . . ?
C20 C19 H19 120.1 . . ?
C14 C11 H11 118.8 . . ?
C14 C11 C10 122.4(8) . . ?
C10 C11 H11 118.8 . . ?
C12 C9 C10 116.3(8) . . ?
C12 C9 N6 123.4(10) . . ?
N6 C9 C10 120.2(10) . . ?
C11 C10 C9 120.8(9) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C14 C13 H13 119.7 . . ?
C14 C13 C12 120.7(9) . . ?
C12 C13 H13 119.7 . . ?
C9 C12 C13 123.0(9) . . ?
C9 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C5 N7 C40 118.8(8) . . ?
C5 N7 C41 121.2(8) . . ?
C41 N7 C40 119.2(8) . . ?
C9 N6 C43 120.1(10) . . ?
C9 N6 C42 119.3(11) . . ?
C43 N6 C42 119.2(11) . . ?
N7 C40 H40A 109.5 . . ?
N7 C40 H40B 109.5 . . ?
N7 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N7 C41 H41A 109.5 . . ?
N7 C41 H41B 109.5 . . ?
N7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N6 C43 H43A 109.5 . . ?
N6 C43 H43B 109.5 . . ?
N6 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N6 C42 H42A 109.5 . . ?
N6 C42 H42B 109.5 . . ?
N6 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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 C30 N2 -0.1(7) . . . . ?
Co1 N3 C30 C32 -179.6(5) . . . . ?
Co1 N3 C026 N4 3.2(7) . . . . ?
Co1 N3 C026 C022 -178.9(5) . . . . ?
Co1 N5 N4 C34 152.2(5) . . . . ?
Co1 N5 N4 C026 -7.5(7) . . . . ?
Co1 N5 C15 C14 -2.6(14) . . . . ?
Co1 N1 C1 C2 4.6(10) . . . . ?
N2 N1 C1 C2 177.3(6) . . . . ?
N2 C16 C17 C18 176.4(6) . . . . ?
N2 C16 C028 C20 -176.2(7) . . . . ?
N5 N4 C34 C35 102.4(8) . . . . ?
N5 N4 C34 C39 -75.6(9) . . . . ?
N5 N4 C026 N3 3.4(8) . . . . ?
N5 N4 C026 C022 -174.5(6) . . . . ?
N4 N5 C15 C14 -178.5(8) . . . . ?
N4 C34 C35 C36 -176.5(7) . . . . ?
N4 C34 C39 C38 177.1(8) . . . . ?
N1 N2 C16 C17 -102.5(7) . . . . ?
N1 N2 C16 C028 74.3(8) . . . . ?
N1 N2 C30 N3 -2.7(8) . . . . ?
N1 N2 C30 C32 176.8(6) . . . . ?
N1 C1 C2 C3 -159.0(6) . . . . ?
N1 C1 C2 C7 18.7(11) . . . . ?
C1 C2 C3 C4 175.3(7) . . . . ?
C1 C2 C7 C6 -175.5(7) . . . . ?
C16 N2 N1 Co1 -155.0(5) . . . . ?
C16 N2 N1 C1 30.7(8) . . . . ?
C16 N2 C30 N3 155.8(6) . . . . ?
C16 N2 C30 C32 -24.6(9) . . . . ?
C16 C17 C18 C19 -0.2(12) . . . . ?
C16 C028 C20 C19 -0.2(14) . . . . ?
C32 C33 C022 C026 4.3(10) . . . . ?
C30 N2 N1 Co1 3.8(6) . . . . ?
C30 N2 N1 C1 -170.6(6) . . . . ?
C30 N2 C16 C17 99.4(8) . . . . ?
C30 N2 C16 C028 -83.9(8) . . . . ?
C30 N3 C026 N4 178.4(6) . . . . ?
C30 N3 C026 C022 -3.7(9) . . . . ?
C30 C32 C33 C022 -2.9(10) . . . . ?
C17 C16 C028 C20 0.4(12) . . . . ?
C17 C18 C19 C20 0.4(14) . . . . ?
C2 C3 C4 C5 -0.3(12) . . . . ?
C2 C7 C6 C5 1.1(13) . . . . ?
C36 C37 C38 C39 -0.2(14) . . . . ?
C34 N4 C026 N3 -155.8(6) . . . . ?
C34 N4 C026 C022 26.3(10) . . . . ?
C33 C32 C30 N2 178.6(6) . . . . ?
C33 C32 C30 N3 -1.9(10) . . . . ?
C33 C022 C026 N3 -1.0(9) . . . . ?
C33 C022 C026 N4 176.8(6) . . . . ?
C3 C2 C7 C6 2.2(11) . . . . ?
C35 C36 C37 C38 0.8(13) . . . . ?
C35 C34 C39 C38 -0.9(12) . . . . ?
C4 C5 C6 C7 -3.8(13) . . . . ?
C4 C5 N7 C40 4.5(16) . . . . ?
C4 C5 N7 C41 174.3(10) . . . . ?
C14 C11 C10 C9 2.3(16) . . . . ?
C14 C13 C12 C9 4(2) . . . . ?
C026 N3 C30 N2 -175.2(5) . . . . ?
C026 N3 C30 C32 5.3(9) . . . . ?
C026 N4 C34 C35 -98.7(8) . . . . ?
C026 N4 C34 C39 83.3(9) . . . . ?
C37 C36 C35 C34 -1.5(13) . . . . ?
C37 C38 C39 C34 0.3(13) . . . . ?
C028 C16 C17 C18 -0.2(11) . . . . ?
C028 C20 C19 C18 -0.2(15) . . . . ?
C7 C2 C3 C4 -2.5(10) . . . . ?
C6 C5 C4 C3 3.5(13) . . . . ?
C6 C5 N7 C40 -176.4(11) . . . . ?
C6 C5 N7 C41 -6.5(15) . . . . ?
C15 N5 N4 C34 -31.0(9) . . . . ?
C15 N5 N4 C026 169.3(7) . . . . ?
C15 C14 C11 C10 171.5(9) . . . . ?
C15 C14 C13 C12 -174.5(11) . . . . ?
C39 C34 C35 C36 1.5(12) . . . . ?
C11 C14 C15 N5 -18.9(15) . . . . ?
C11 C14 C13 C12 2.0(16) . . . . ?
C10 C9 C12 C13 -6.1(18) . . . . ?
C10 C9 N6 C43 16.5(17) . . . . ?
C10 C9 N6 C42 -177.4(13) . . . . ?
C13 C14 C15 N5 157.3(10) . . . . ?
C13 C14 C11 C10 -4.8(15) . . . . ?
C12 C9 C10 C11 3.2(16) . . . . ?
C12 C9 N6 C43 -166.3(13) . . . . ?
C12 C9 N6 C42 -0.2(19) . . . . ?
N7 C5 C4 C3 -177.4(8) . . . . ?
N7 C5 C6 C7 177.0(9) . . . . ?
N6 C9 C10 C11 -179.4(10) . . . . ?
N6 C9 C12 C13 176.6(12) . . . . ?

_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_a63_150k
_database_code_depnum_ccdc_archive 'CCDC 2012672'
loop_
_audit_author_name
_audit_author_address
'Angshuman Roychoudhury'
;IISER Mohali INDIA
India
;
_audit_update_record             
;
2020-06-28 deposited with the CCDC.	2021-04-06 downloaded from the CCDC.
;
_audit_creation_date             2019-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H33 Cl2 Co N5 O2 [+solvent]'
_chemical_formula_sum            'C35 H33 Cl2 Co N5 O2 [+solvent]'
_chemical_formula_weight         685.49
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.476(2)
_cell_length_b                   16.3803(10)
_cell_length_c                   11.5978(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.820(5)
_cell_angle_gamma                90
_cell_volume                     7293.3(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4233
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.4590
_cell_measurement_theta_min      2.6800
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1628
_diffrn_reflns_av_unetI/netI     0.2032
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            50953
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.812
_diffrn_reflns_theta_min         2.608
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   20.00    --   29.89  54.00 120.00  624
  2  ω    -69.00 118.20   0.30   20.00    --   29.89  54.00 120.00  624
  3  ω    -63.00 118.20   0.30   20.00    --   29.89  54.00-120.00  604
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0166506000
_diffrn_orient_matrix_UB_12      -0.0182481000
_diffrn_orient_matrix_UB_13      0.0096964000
_diffrn_orient_matrix_UB_21      0.0076277000
_diffrn_orient_matrix_UB_22      0.0392188000
_diffrn_orient_matrix_UB_23      0.0077686000
_diffrn_orient_matrix_UB_31      -0.0024260000
_diffrn_orient_matrix_UB_32      -0.0021568000
_diffrn_orient_matrix_UB_33      0.0600158000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5008
_reflns_number_total             12566
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         12566
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2089
_refine_ls_R_factor_gt           0.0887
_refine_ls_restrained_S_all      0.961
_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)+(0.0984P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1893
_refine_ls_wR_factor_ref         0.2606
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C17(H17), C27(H27), C33(H33), C30(H30), C26(H26), C32(H32),
 C18(H18), C8(H8), C19(H19), C5(H5), C9(H9), C7(H7), C4(H4), C11(H11), C25(H25),
  C22(H22), C24(H24), C23(H23), C15(H15), C12(H12), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C1(H1A,H1B,H1C)
;
_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
Co1 Co 0.63639(2) 0.81204(3) 0.68202(5) 0.02998(18) Uani 1 1 d . . . . .
Cl1 Cl 0.59055(3) 0.80311(7) 0.54544(9) 0.0359(3) Uani 1 1 d . . . . .
Cl2 Cl 0.67671(3) 0.72037(7) 0.74619(10) 0.0420(3) Uani 1 1 d . . . . .
O1 O 0.59036(9) 0.40519(18) 0.7362(3) 0.0419(8) Uani 1 1 d . . . . .
O2 O 0.70707(8) 0.6018(2) 0.2076(3) 0.0429(8) Uani 1 1 d . . . . .
N5 N 0.67505(10) 0.8824(2) 0.5860(3) 0.0328(8) Uani 1 1 d . . . . .
N1 N 0.60091(10) 0.7946(2) 0.8248(3) 0.0310(8) Uani 1 1 d . . . . .
N3 N 0.63493(9) 0.9217(2) 0.7548(3) 0.0292(8) Uani 1 1 d . . . . .
N2 N 0.59308(10) 0.8715(2) 0.8721(3) 0.0351(8) Uani 1 1 d . . . . .
N4 N 0.67830(10) 0.9606(2) 0.6362(3) 0.0343(8) Uani 1 1 d . . . . .
C28 C 0.69920(12) 0.7912(2) 0.4435(4) 0.0313(9) Uani 1 1 d . . . . .
C20 C 0.65506(11) 0.9825(2) 0.7167(3) 0.0300(9) Uani 1 1 d . . . . .
C16 C 0.61128(11) 0.9377(2) 0.8326(3) 0.0295(9) Uani 1 1 d . . . . .
C29 C 0.67291(12) 0.7331(2) 0.4312(4) 0.0329(9) Uani 1 1 d . . . . .
H29 H 0.6534 0.7373 0.4771 0.040 Uiso 1 1 calc R . . . .
C17 C 0.60583(13) 1.0176(2) 0.8742(4) 0.0368(10) Uani 1 1 d . . . . .
H17 H 0.5885 1.0294 0.9262 0.044 Uiso 1 1 calc R . . . .
C10 C 0.56375(12) 0.8820(3) 0.9400(3) 0.0328(9) Uani 1 1 d . . . . .
C27 C 0.69866(12) 0.8640(3) 0.5140(3) 0.0350(10) Uani 1 1 d . . . . .
H27 H 0.7171 0.9019 0.5075 0.042 Uiso 1 1 calc R . . . .
C33 C 0.72787(12) 0.7811(3) 0.3773(4) 0.0381(11) Uani 1 1 d . . . . .
H33 H 0.7464 0.8193 0.3863 0.046 Uiso 1 1 calc R . . . .
C21 C 0.70298(11) 1.0200(2) 0.6008(3) 0.0319(9) Uani 1 1 d . . . . .
C6 C 0.59137(12) 0.6480(3) 0.8403(4) 0.0336(10) Uani 1 1 d . . . . .
C30 C 0.67448(12) 0.6693(3) 0.3535(4) 0.0358(10) Uani 1 1 d . . . . .
H30 H 0.6560 0.6308 0.3449 0.043 Uiso 1 1 calc R . . . .
C31 C 0.70339(13) 0.6619(3) 0.2881(4) 0.0380(11) Uani 1 1 d . . . . .
C3 C 0.59054(12) 0.4835(3) 0.7768(4) 0.0370(10) Uani 1 1 d . . . . .
C26 C 0.73415(12) 1.0294(3) 0.6640(4) 0.0378(10) Uani 1 1 d . . . . .
H26 H 0.7397 0.9958 0.7294 0.045 Uiso 1 1 calc R . . . .
C32 C 0.73040(13) 0.7183(3) 0.2998(4) 0.0404(11) Uani 1 1 d . . . . .
H32 H 0.7501 0.7136 0.2552 0.049 Uiso 1 1 calc R . . . .
C18 C 0.62755(12) 1.0779(3) 0.8340(4) 0.0338(10) Uani 1 1 d . . . . .
H18 H 0.6251 1.1322 0.8610 0.041 Uiso 1 1 calc R . . . .
C8 C 0.59959(12) 0.5427(3) 0.6998(4) 0.0353(10) Uani 1 1 d . . . . .
H8 H 0.6061 0.5271 0.6253 0.042 Uiso 1 1 calc R . . . .
C19 C 0.65240(12) 1.0623(3) 0.7571(4) 0.0344(10) Uani 1 1 d . . . . .
H19 H 0.6672 1.1043 0.7324 0.041 Uiso 1 1 calc R . . . .
C5 C 0.58292(13) 0.5870(3) 0.9175(4) 0.0389(11) Uani 1 1 d . . . . .
H5 H 0.5772 0.6018 0.9932 0.047 Uiso 1 1 calc R . . . .
C9 C 0.58940(12) 0.7327(3) 0.8782(4) 0.0377(10) Uani 1 1 d . . . . .
H9 H 0.5787 0.7429 0.9483 0.045 Uiso 1 1 calc R . . . .
C7 C 0.59937(12) 0.6237(3) 0.7295(4) 0.0373(10) Uani 1 1 d . . . . .
H7 H 0.6047 0.6638 0.6741 0.045 Uiso 1 1 calc R . . . .
C4 C 0.58265(12) 0.5052(3) 0.8864(4) 0.0382(11) Uani 1 1 d . . . . .
H4 H 0.5771 0.4645 0.9405 0.046 Uiso 1 1 calc R . . . .
C11 C 0.56861(14) 0.9052(3) 1.0547(4) 0.0423(11) Uani 1 1 d . . . . .
H11 H 0.5913 0.9130 1.0901 0.051 Uiso 1 1 calc R . . . .
C25 C 0.75753(13) 1.0885(3) 0.6317(5) 0.0471(12) Uani 1 1 d . . . . .
H25 H 0.7791 1.0954 0.6754 0.057 Uiso 1 1 calc R . . . .
C22 C 0.69482(14) 1.0685(3) 0.5055(4) 0.0424(11) Uani 1 1 d . . . . .
H22 H 0.6733 1.0614 0.4618 0.051 Uiso 1 1 calc R . . . .
C34 C 0.67885(13) 0.5450(3) 0.1859(4) 0.0465(12) Uani 1 1 d . . . . .
H34A H 0.6570 0.5747 0.1632 0.056 Uiso 1 1 calc R . . . .
H34B H 0.6752 0.5129 0.2564 0.056 Uiso 1 1 calc R . . . .
C24 C 0.74957(15) 1.1370(3) 0.5369(5) 0.0517(14) Uani 1 1 d . . . . .
H24 H 0.7656 1.1771 0.5146 0.062 Uiso 1 1 calc R . . . .
C2 C 0.57797(15) 0.3417(3) 0.8087(4) 0.0444(12) Uani 1 1 d . . . . .
H2A H 0.5543 0.3548 0.8315 0.053 Uiso 1 1 calc R . . . .
H2B H 0.5936 0.3360 0.8796 0.053 Uiso 1 1 calc R . . . .
C23 C 0.71790(15) 1.1269(3) 0.4739(4) 0.0485(13) Uani 1 1 d . . . . .
H23 H 0.7122 1.1606 0.4087 0.058 Uiso 1 1 calc R . . . .
C15 C 0.53060(14) 0.8662(3) 0.8893(5) 0.0511(13) Uani 1 1 d . . . . .
H15 H 0.5278 0.8491 0.8109 0.061 Uiso 1 1 calc R . . . .
C35 C 0.68851(17) 0.4894(3) 0.0895(4) 0.0608(16) Uani 1 1 d . . . . .
H35A H 0.6873 0.5198 0.0166 0.091 Uiso 1 1 calc GR . . . .
H35B H 0.6722 0.4434 0.0832 0.091 Uiso 1 1 calc GR . . . .
H35C H 0.7122 0.4689 0.1062 0.091 Uiso 1 1 calc GR . . . .
C1 C 0.57753(18) 0.2636(3) 0.7393(5) 0.0649(17) Uani 1 1 d . . . . .
H1A H 0.5593 0.2668 0.6765 0.097 Uiso 1 1 calc GR . . . .
H1B H 0.5729 0.2174 0.7896 0.097 Uiso 1 1 calc GR . . . .
H1C H 0.6002 0.2561 0.7068 0.097 Uiso 1 1 calc GR . . . .
C12 C 0.53924(18) 0.9168(4) 1.1166(5) 0.0629(17) Uani 1 1 d . . . . .
H12 H 0.5419 0.9361 1.1939 0.075 Uiso 1 1 calc R . . . .
C13 C 0.50631(16) 0.9006(4) 1.0675(6) 0.0650(17) Uani 1 1 d . . . . .
H13 H 0.4866 0.9066 1.1121 0.078 Uiso 1 1 calc R . . . .
C14 C 0.50180(16) 0.8755(4) 0.9537(6) 0.0704(18) Uani 1 1 d . . . . .
H14 H 0.4791 0.8648 0.9198 0.085 Uiso 1 1 calc R . . . .


_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 2.2952(12) . ?
Co1 Cl2 2.2499(12) . ?
Co1 N5 2.236(4) . ?
Co1 N1 2.233(4) . ?
Co1 N3 1.988(3) . ?
O1 C3 1.367(5) . ?
O1 C2 1.439(5) . ?
O2 C31 1.372(5) . ?
O2 C34 1.439(6) . ?
N5 N4 1.410(5) . ?
N5 C27 1.309(5) . ?
N1 N2 1.414(5) . ?
N1 C9 1.282(5) . ?
N3 C20 1.353(5) . ?
N3 C16 1.349(5) . ?
N2 C16 1.385(5) . ?
N2 C10 1.429(6) . ?
N4 C20 1.382(5) . ?
N4 C21 1.438(5) . ?
C28 C29 1.389(6) . ?
C28 C27 1.447(6) . ?
C28 C33 1.395(6) . ?
C20 C19 1.396(6) . ?
C16 C17 1.416(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(6) . ?
C10 C11 1.384(6) . ?
C10 C15 1.393(7) . ?
C27 H27 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.374(6) . ?
C21 C26 1.372(6) . ?
C21 C22 1.380(6) . ?
C6 C5 1.395(6) . ?
C6 C9 1.459(6) . ?
C6 C7 1.400(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(7) . ?
C31 C32 1.390(7) . ?
C3 C8 1.378(6) . ?
C3 C4 1.373(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.390(6) . ?
C32 H32 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.374(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.371(6) . ?
C19 H19 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.387(6) . ?
C9 H9 0.9500 . ?
C7 H7 0.9500 . ?
C4 H4 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.392(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.374(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.508(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.388(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.511(7) . ?
C23 H23 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.386(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.380(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(9) . ?
C14 H14 0.9500 . ?

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 131.83(5) . . ?
N5 Co1 Cl1 101.26(9) . . ?
N5 Co1 Cl2 92.38(10) . . ?
N1 Co1 Cl1 91.37(10) . . ?
N1 Co1 Cl2 96.39(10) . . ?
N1 Co1 N5 153.49(12) . . ?
N3 Co1 Cl1 107.97(10) . . ?
N3 Co1 Cl2 120.09(10) . . ?
N3 Co1 N5 77.53(13) . . ?
N3 Co1 N1 76.42(13) . . ?
C3 O1 C2 118.1(3) . . ?
C31 O2 C34 118.2(4) . . ?
N4 N5 Co1 107.8(2) . . ?
C27 N5 Co1 135.4(3) . . ?
C27 N5 N4 115.2(4) . . ?
N2 N1 Co1 109.3(2) . . ?
C9 N1 Co1 135.1(3) . . ?
C9 N1 N2 115.2(4) . . ?
C20 N3 Co1 119.5(3) . . ?
C16 N3 Co1 119.9(3) . . ?
C16 N3 C20 120.2(4) . . ?
N1 N2 C10 121.2(3) . . ?
C16 N2 N1 116.3(3) . . ?
C16 N2 C10 121.5(4) . . ?
N5 N4 C21 122.6(3) . . ?
C20 N4 N5 118.1(3) . . ?
C20 N4 C21 119.1(3) . . ?
C29 C28 C27 125.8(4) . . ?
C29 C28 C33 117.3(4) . . ?
C33 C28 C27 116.8(4) . . ?
N3 C20 N4 116.1(4) . . ?
N3 C20 C19 121.5(4) . . ?
N4 C20 C19 122.3(4) . . ?
N3 C16 N2 116.6(4) . . ?
N3 C16 C17 121.9(4) . . ?
N2 C16 C17 121.5(4) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(4) . . ?
C30 C29 H29 119.3 . . ?
C16 C17 H17 122.1 . . ?
C18 C17 C16 115.8(4) . . ?
C18 C17 H17 122.1 . . ?
C11 C10 N2 120.1(4) . . ?
C11 C10 C15 121.2(4) . . ?
C15 C10 N2 118.6(4) . . ?
N5 C27 C28 125.9(4) . . ?
N5 C27 H27 117.0 . . ?
C28 C27 H27 117.0 . . ?
C28 C33 H33 118.6 . . ?
C32 C33 C28 122.8(4) . . ?
C32 C33 H33 118.6 . . ?
C26 C21 N4 119.6(4) . . ?
C26 C21 C22 120.5(4) . . ?
C22 C21 N4 119.9(4) . . ?
C5 C6 C9 118.0(4) . . ?
C5 C6 C7 117.5(4) . . ?
C7 C6 C9 124.5(4) . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(4) . . ?
C31 C30 H30 120.3 . . ?
O2 C31 C30 123.7(4) . . ?
O2 C31 C32 115.7(4) . . ?
C32 C31 C30 120.6(4) . . ?
O1 C3 C8 115.6(4) . . ?
O1 C3 C4 124.5(4) . . ?
C4 C3 C8 119.9(4) . . ?
C21 C26 H26 120.2 . . ?
C21 C26 C25 119.5(4) . . ?
C25 C26 H26 120.2 . . ?
C33 C32 C31 118.4(5) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
C17 C18 H18 118.5 . . ?
C19 C18 C17 123.0(4) . . ?
C19 C18 H18 118.5 . . ?
C3 C8 H8 119.6 . . ?
C7 C8 C3 120.8(4) . . ?
C7 C8 H8 119.6 . . ?
C20 C19 H19 121.3 . . ?
C18 C19 C20 117.5(4) . . ?
C18 C19 H19 121.3 . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.5(4) . . ?
C4 C5 H5 119.3 . . ?
N1 C9 C6 125.4(4) . . ?
N1 C9 H9 117.3 . . ?
C6 C9 H9 117.3 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.7(4) . . ?
C8 C7 H7 119.6 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C10 C11 H11 121.0 . . ?
C10 C11 C12 118.1(5) . . ?
C12 C11 H11 121.0 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.3(5) . . ?
C24 C25 H25 119.9 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 H22 120.0 . . ?
O2 C34 H34A 110.2 . . ?
O2 C34 H34B 110.2 . . ?
O2 C34 C35 107.4(4) . . ?
H34A C34 H34B 108.5 . . ?
C35 C34 H34A 110.2 . . ?
C35 C34 H34B 110.2 . . ?
C25 C24 H24 120.2 . . ?
C25 C24 C23 119.6(5) . . ?
C23 C24 H24 120.2 . . ?
O1 C2 H2A 110.3 . . ?
O1 C2 H2B 110.3 . . ?
O1 C2 C1 107.0(4) . . ?
H2A C2 H2B 108.6 . . ?
C1 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
C22 C23 C24 120.2(5) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C10 C15 H15 120.2 . . ?
C14 C15 C10 119.6(5) . . ?
C14 C15 H15 120.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
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 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(5) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(5) . . ?
C14 C13 H13 119.8 . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.6(6) . . ?
C13 C14 H14 120.2 . . ?

_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 -0.934 423.8 112.4 ?
2 0.157 0.233 0.049 41.5 4.2 ?
3 0.157 0.767 0.549 41.5 4.2 ?
4 0.343 0.267 0.951 41.5 4.2 ?
5 0.343 0.733 0.451 41.5 4.2 ?
6 0.500 0.500 -0.960 423.8 112.4 ?
7 0.657 0.267 0.549 41.5 4.2 ?
8 0.657 0.733 0.049 41.5 4.2 ?
9 0.843 0.233 0.451 41.5 4.2 ?
10 0.843 0.767 0.951 41.5 4.2 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.309
_oxdiff_exptl_absorpt_empirical_full_min 0.698
