# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 1995910'
loop_
_audit_author_name
_audit_author_address
'Rajeev Gupta'
;University of Delhi
India
;
_audit_update_record             
;
2020-04-09 deposited with the CCDC.	2021-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H15 Cl2 Co N7 O2'
_chemical_formula_sum            'C21 H15 Cl2 Co N7 O2'
_chemical_formula_weight         527.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.7819(15)
_cell_length_b                   10.4395(15)
_cell_length_c                   18.083(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.555(4)
_cell_angle_gamma                90
_cell_volume                     2029.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      28.18

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.704
_exptl_crystal_size_mid          0.665
_exptl_crystal_size_min          0.562
_exptl_absorpt_coefficient_mu    1.147
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.464
_exptl_absorpt_correction_T_max  0.525
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19037
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.254
_diffrn_reflns_theta_max         28.339
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5054
_reflns_number_gt                4283
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+33.9704P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5044
_refine_ls_number_parameters     299
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0981
_refine_ls_wR_factor_ref         0.2482
_refine_ls_wR_factor_gt          0.2367
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 0.25028(11) 0.24133(10) 0.50717(5) 0.0165(3) Uani 1 1 d . U . . .
Cl2 Cl 0.42030(19) 0.3040(2) 0.58592(11) 0.0224(4) Uani 1 1 d . U . . .
N4 N 0.1985(7) 0.5161(7) 0.5964(4) 0.0204(13) Uani 1 1 d . U . . .
H4 H 0.230531 0.449252 0.618076 0.025 Uiso 1 1 calc R U . . .
O2 O 0.3140(7) -0.0903(6) 0.3817(3) 0.0261(14) Uani 1 1 d . U . . .
N2 N 0.1819(6) 0.4309(6) 0.4757(4) 0.0158(12) Uani 1 1 d . U . . .
N7 N 0.3887(6) -0.1606(6) 0.5176(4) 0.0153(12) Uani 1 1 d . U . . .
H7 H 0.378764 -0.198647 0.475343 0.018 Uiso 1 1 calc R U . . .
N3 N 0.1200(6) 0.6453(6) 0.5090(4) 0.0163(13) Uani 1 1 d . U . . .
H3 H 0.093681 0.674536 0.466146 0.020 Uiso 1 1 calc R U . . .
N5 N 0.3118(6) 0.0512(6) 0.4816(3) 0.0141(11) Uani 1 1 d . U . . .
O1 O 0.1039(6) 0.5462(6) 0.3725(3) 0.0247(13) Uani 1 1 d . U . . .
C21 C 0.4333(8) -0.1227(7) 0.6393(5) 0.0187(15) Uani 1 1 d . U . . .
C11 C 0.1721(8) 0.6300(8) 0.6313(5) 0.0193(15) Uani 1 1 d . U . . .
C4 C 0.1464(7) 0.4475(8) 0.4027(5) 0.0187(15) Uani 1 1 d . U . . .
N6 N 0.3866(6) -0.0117(6) 0.6029(4) 0.0163(13) Uani 1 1 d . U . . .
H6 H 0.375613 0.060872 0.623967 0.020 Uiso 1 1 calc R U . . .
C6 C 0.1227(7) 0.7121(8) 0.5763(4) 0.0169(14) Uani 1 1 d . U . . .
C12 C 0.2081(7) 0.1058(8) 0.2850(4) 0.0189(15) Uani 1 1 d . U . . .
H12 H 0.222610 0.028482 0.261584 0.023 Uiso 1 1 calc R U . . .
C8 C 0.1078(9) 0.8757(8) 0.6660(6) 0.0262(18) Uani 1 1 d . U . . .
H8 H 0.086269 0.958564 0.678835 0.031 Uiso 1 1 calc R U . . .
C13 C 0.2372(8) 0.1203(7) 0.3612(4) 0.0162(14) Uani 1 1 d . U . . .
N1 N 0.2164(6) 0.2298(6) 0.3959(3) 0.0148(12) Uani 1 1 d . U . . .
C17 C 0.4744(8) -0.3408(8) 0.6004(5) 0.0223(16) Uani 1 1 d . U . . .
H17 H 0.474781 -0.403476 0.563854 0.027 Uiso 1 1 calc R U . . .
C3 C 0.1676(7) 0.3311(7) 0.3571(4) 0.0165(14) Uani 1 1 d . U . . .
C2 C 0.1361(8) 0.3223(8) 0.2817(4) 0.0203(16) Uani 1 1 d . U . . .
H2 H 0.100816 0.391876 0.255760 0.024 Uiso 1 1 calc R U . . .
C14 C 0.2906(7) 0.0156(7) 0.4087(4) 0.0152(14) Uani 1 1 d . U . . .
C16 C 0.4355(7) -0.2169(7) 0.5844(4) 0.0161(14) Uani 1 1 d . U . . .
C7 C 0.0896(8) 0.8380(7) 0.5923(5) 0.0201(15) Uani 1 1 d . U . . .
H7A H 0.057052 0.893536 0.555462 0.024 Uiso 1 1 calc R U . . .
C5 C 0.1663(7) 0.5265(7) 0.5234(4) 0.0151(14) Uani 1 1 d . U . . .
C1 C 0.1575(8) 0.2084(8) 0.2451(4) 0.0207(16) Uani 1 1 d . U . . .
H1 H 0.137942 0.201467 0.194260 0.025 Uiso 1 1 calc R U . . .
C10 C 0.1918(8) 0.6665(8) 0.7054(5) 0.0227(16) Uani 1 1 d . U . . .
H10 H 0.225460 0.611141 0.741956 0.027 Uiso 1 1 calc R U . . .
C19 C 0.5124(8) -0.2724(9) 0.7292(5) 0.0256(17) Uani 1 1 d . U . . .
H19 H 0.539516 -0.293482 0.777818 0.031 Uiso 1 1 calc R U . . .
C18 C 0.5126(8) -0.3662(9) 0.6734(5) 0.0264(18) Uani 1 1 d . U . . .
H18 H 0.539385 -0.448514 0.686282 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3617(7) -0.0360(7) 0.5305(4) 0.0138(13) Uani 1 1 d . U . . .
C20 C 0.4718(8) -0.1472(9) 0.7124(5) 0.0227(16) Uani 1 1 d . U . . .
H20 H 0.471024 -0.084171 0.748671 0.027 Uiso 1 1 calc R U . . .
C9 C 0.1571(10) 0.7937(9) 0.7209(5) 0.0304(19) Uani 1 1 d . U . . .
H9 H 0.167583 0.823161 0.769551 0.037 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1012(2) 0.1906(2) 0.58553(12) 0.0276(5) Uani 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
Co01 N1 2.019(6) . ?
Co01 N5 2.155(6) . ?
Co01 N2 2.172(6) . ?
Co01 Cl1 2.288(2) . ?
Co01 Cl2 2.324(2) . ?
N4 C5 1.342(10) . ?
N4 C11 1.386(10) . ?
N4 H4 0.8600 . ?
O2 C14 1.243(9) . ?
N2 C5 1.338(10) . ?
N2 C4 1.356(10) . ?
N7 C15 1.357(9) . ?
N7 C16 1.401(10) . ?
N7 H7 0.8600 . ?
N3 C5 1.354(9) . ?
N3 C6 1.401(10) . ?
N3 H3 0.8600 . ?
N5 C15 1.351(9) . ?
N5 C14 1.370(10) . ?
O1 C4 1.237(10) . ?
C21 C20 1.378(12) . ?
C21 C16 1.399(11) . ?
C21 N6 1.406(10) . ?
C11 C6 1.387(11) . ?
C11 C10 1.393(12) . ?
C4 C3 1.496(11) . ?
N6 C15 1.340(10) . ?
N6 H6 0.8600 . ?
C6 C7 1.398(11) . ?
C12 C1 1.379(11) . ?
C12 C13 1.397(11) . ?
C12 H12 0.9300 . ?
C8 C9 1.385(14) . ?
C8 C7 1.389(13) . ?
C8 H8 0.9300 . ?
C13 N1 1.332(10) . ?
C13 C14 1.479(10) . ?
N1 C3 1.352(10) . ?
C17 C18 1.377(13) . ?
C17 C16 1.384(11) . ?
C17 H17 0.9300 . ?
C3 C2 1.382(11) . ?
C2 C1 1.389(11) . ?
C2 H2 0.9300 . ?
C7 H7A 0.9300 . ?
C1 H1 0.9300 . ?
C10 C9 1.414(13) . ?
C10 H10 0.9300 . ?
C19 C20 1.403(12) . ?
C19 C18 1.407(13) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?
C20 H20 0.9300 . ?
C9 H9 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co01 N5 76.5(2) . . ?
N1 Co01 N2 76.3(3) . . ?
N5 Co01 N2 152.5(2) . . ?
N1 Co01 Cl1 121.5(2) . . ?
N5 Co01 Cl1 99.39(19) . . ?
N2 Co01 Cl1 97.63(19) . . ?
N1 Co01 Cl2 134.3(2) . . ?
N5 Co01 Cl2 98.60(19) . . ?
N2 Co01 Cl2 97.97(19) . . ?
Cl1 Co01 Cl2 104.14(9) . . ?
C5 N4 C11 109.4(7) . . ?
C5 N4 H4 125.3 . . ?
C11 N4 H4 125.3 . . ?
C5 N2 C4 119.4(6) . . ?
C5 N2 Co01 124.6(5) . . ?
C4 N2 Co01 115.8(5) . . ?
C15 N7 C16 108.7(6) . . ?
C15 N7 H7 125.6 . . ?
C16 N7 H7 125.6 . . ?
C5 N3 C6 107.9(7) . . ?
C5 N3 H3 126.1 . . ?
C6 N3 H3 126.1 . . ?
C15 N5 C14 118.3(6) . . ?
C15 N5 Co01 126.4(5) . . ?
C14 N5 Co01 115.2(5) . . ?
C20 C21 C16 122.0(7) . . ?
C20 C21 N6 132.2(8) . . ?
C16 C21 N6 105.8(7) . . ?
N4 C11 C6 106.5(7) . . ?
N4 C11 C10 130.7(8) . . ?
C6 C11 C10 122.7(8) . . ?
O1 C4 N2 127.0(8) . . ?
O1 C4 C3 120.0(7) . . ?
N2 C4 C3 112.9(7) . . ?
C15 N6 C21 109.7(7) . . ?
C15 N6 H6 125.1 . . ?
C21 N6 H6 125.1 . . ?
C11 C6 C7 121.6(8) . . ?
C11 C6 N3 107.2(7) . . ?
C7 C6 N3 131.2(8) . . ?
C1 C12 C13 118.6(8) . . ?
C1 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C9 C8 C7 122.0(8) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
N1 C13 C12 121.7(7) . . ?
N1 C13 C14 115.6(7) . . ?
C12 C13 C14 122.7(7) . . ?
C13 N1 C3 120.0(7) . . ?
C13 N1 Co01 119.8(5) . . ?
C3 N1 Co01 120.2(5) . . ?
C18 C17 C16 116.3(8) . . ?
C18 C17 H17 121.8 . . ?
C16 C17 H17 121.8 . . ?
N1 C3 C2 121.0(7) . . ?
N1 C3 C4 114.8(7) . . ?
C2 C3 C4 124.2(7) . . ?
C3 C2 C1 119.4(7) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
O2 C14 N5 126.6(7) . . ?
O2 C14 C13 120.7(7) . . ?
N5 C14 C13 112.7(6) . . ?
C17 C16 C21 122.0(8) . . ?
C17 C16 N7 131.0(8) . . ?
C21 C16 N7 107.0(7) . . ?
C8 C7 C6 116.5(8) . . ?
C8 C7 H7A 121.8 . . ?
C6 C7 H7A 121.8 . . ?
N2 C5 N4 122.5(7) . . ?
N2 C5 N3 128.5(7) . . ?
N4 C5 N3 109.0(7) . . ?
C12 C1 C2 119.3(7) . . ?
C12 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C11 C10 C9 115.2(8) . . ?
C11 C10 H10 122.4 . . ?
C9 C10 H10 122.4 . . ?
C20 C19 C18 120.7(8) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C17 C18 C19 122.4(8) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
N6 C15 N5 123.4(7) . . ?
N6 C15 N7 108.7(7) . . ?
N5 C15 N7 127.8(7) . . ?
C21 C20 C19 116.5(8) . . ?
C21 C20 H20 121.7 . . ?
C19 C20 H20 121.7 . . ?
C8 C9 C10 122.0(9) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?

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
C5 N4 C11 C6 -0.4(9) . . . . ?
C5 N4 C11 C10 -178.0(9) . . . . ?
C5 N2 C4 O1 3.4(13) . . . . ?
Co01 N2 C4 O1 179.4(7) . . . . ?
C5 N2 C4 C3 -178.8(7) . . . . ?
Co01 N2 C4 C3 -2.8(9) . . . . ?
C20 C21 N6 C15 -179.9(9) . . . . ?
C16 C21 N6 C15 0.0(9) . . . . ?
N4 C11 C6 C7 -177.8(7) . . . . ?
C10 C11 C6 C7 0.1(13) . . . . ?
N4 C11 C6 N3 0.2(9) . . . . ?
C10 C11 C6 N3 178.0(8) . . . . ?
C5 N3 C6 C11 0.1(9) . . . . ?
C5 N3 C6 C7 177.8(8) . . . . ?
C1 C12 C13 N1 0.5(13) . . . . ?
C1 C12 C13 C14 179.4(8) . . . . ?
C12 C13 N1 C3 -0.9(12) . . . . ?
C14 C13 N1 C3 -179.9(7) . . . . ?
C12 C13 N1 Co01 176.1(6) . . . . ?
C14 C13 N1 Co01 -2.9(9) . . . . ?
C13 N1 C3 C2 1.4(12) . . . . ?
Co01 N1 C3 C2 -175.6(6) . . . . ?
C13 N1 C3 C4 178.8(7) . . . . ?
Co01 N1 C3 C4 1.8(9) . . . . ?
O1 C4 C3 N1 178.8(8) . . . . ?
N2 C4 C3 N1 0.8(10) . . . . ?
O1 C4 C3 C2 -3.9(13) . . . . ?
N2 C4 C3 C2 178.1(8) . . . . ?
N1 C3 C2 C1 -1.4(13) . . . . ?
C4 C3 C2 C1 -178.6(8) . . . . ?
C15 N5 C14 O2 -0.8(12) . . . . ?
Co01 N5 C14 O2 -177.3(7) . . . . ?
C15 N5 C14 C13 -179.4(7) . . . . ?
Co01 N5 C14 C13 4.2(8) . . . . ?
N1 C13 C14 O2 -179.7(8) . . . . ?
C12 C13 C14 O2 1.3(13) . . . . ?
N1 C13 C14 N5 -1.1(10) . . . . ?
C12 C13 C14 N5 179.9(8) . . . . ?
C18 C17 C16 C21 -0.8(12) . . . . ?
C18 C17 C16 N7 -178.1(8) . . . . ?
C20 C21 C16 C17 1.2(13) . . . . ?
N6 C21 C16 C17 -178.7(7) . . . . ?
C20 C21 C16 N7 179.1(8) . . . . ?
N6 C21 C16 N7 -0.9(9) . . . . ?
C15 N7 C16 C17 179.1(8) . . . . ?
C15 N7 C16 C21 1.4(9) . . . . ?
C9 C8 C7 C6 0.5(13) . . . . ?
C11 C6 C7 C8 -0.5(12) . . . . ?
N3 C6 C7 C8 -177.9(8) . . . . ?
C4 N2 C5 N4 179.4(7) . . . . ?
Co01 N2 C5 N4 3.8(11) . . . . ?
C4 N2 C5 N3 -1.6(13) . . . . ?
Co01 N2 C5 N3 -177.2(6) . . . . ?
C11 N4 C5 N2 179.7(7) . . . . ?
C11 N4 C5 N3 0.5(9) . . . . ?
C6 N3 C5 N2 -179.5(8) . . . . ?
C6 N3 C5 N4 -0.4(9) . . . . ?
C13 C12 C1 C2 -0.5(13) . . . . ?
C3 C2 C1 C12 1.0(13) . . . . ?
N4 C11 C10 C9 177.7(9) . . . . ?
C6 C11 C10 C9 0.4(13) . . . . ?
C16 C17 C18 C19 0.0(14) . . . . ?
C20 C19 C18 C17 0.5(14) . . . . ?
C21 N6 C15 N5 177.8(7) . . . . ?
C21 N6 C15 N7 0.9(9) . . . . ?
C14 N5 C15 N6 179.9(7) . . . . ?
Co01 N5 C15 N6 -4.1(11) . . . . ?
C14 N5 C15 N7 -3.9(12) . . . . ?
Co01 N5 C15 N7 172.1(6) . . . . ?
C16 N7 C15 N6 -1.4(9) . . . . ?
C16 N7 C15 N5 -178.1(8) . . . . ?
C16 C21 C20 C19 -0.6(13) . . . . ?
N6 C21 C20 C19 179.2(9) . . . . ?
C18 C19 C20 C21 -0.1(13) . . . . ?
C7 C8 C9 C10 0.0(14) . . . . ?
C11 C10 C9 C8 -0.4(13) . . . . ?

_refine_diff_density_max         1.117
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.188



####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1995912'
loop_
_audit_author_name
_audit_author_address
'Rajeev Gupta'
;University of Delhi
India
;
_audit_update_record             
;
2020-04-09 deposited with the CCDC.	2021-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C13 H9 Cl2 Co N5 O2 S2), C2 N '
_chemical_formula_sum            'C28 H18 Cl4 Co2 N11 O4 S4'
_chemical_formula_weight         960.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   21.4560(13)
_cell_length_b                   12.524(2)
_cell_length_c                   13.847
_cell_angle_alpha                90.000(16)
_cell_angle_beta                 103.76
_cell_angle_gamma                90
_cell_volume                     3614.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1908
_cell_measurement_theta_min      3.3460
_cell_measurement_theta_max      22.4480

_exptl_crystal_description       CUBE
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_F_000             1924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.173
_exptl_absorpt_coefficient_mu    1.498
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21031
_diffrn_reflns_av_unetI/netI     0.1097
_diffrn_reflns_av_R_equivalents  0.1795
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.029
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3190
_reflns_number_gt                2053
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  SHELXL-2018/3
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1522P)²+2.3498P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3190
_refine_ls_number_parameters     241
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.1680
_refine_ls_R_factor_gt           0.1226
_refine_ls_wR_factor_ref         0.3128
_refine_ls_wR_factor_gt          0.2809
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.13430(7) 0.79191(11) 0.13595(11) 0.0434(5) Uani 1 1 d . U . . .
S1 S 0.02843(15) 0.4485(2) 0.1264(2) 0.0553(9) Uani 1 1 d . U . . .
Cl2 Cl 0.12966(17) 0.8213(2) 0.2978(2) 0.0594(9) Uani 1 1 d . U . . .
S2 S 0.24445(16) 1.1265(2) 0.1103(3) 0.0578(9) Uani 1 1 d . U . . .
C8 C 0.3258(6) 0.7188(9) 0.1299(10) 0.057(3) Uani 1 1 d . U . . .
H8 H 0.362536 0.758671 0.130814 0.068 Uiso 1 1 calc R U . . .
O2 O 0.3073(4) 0.9448(6) 0.1195(7) 0.067(2) Uani 1 1 d . U . . .
N3 N 0.2006(4) 0.9199(7) 0.1159(6) 0.044(2) Uani 1 1 d . U . . .
N2 N 0.1080(4) 0.6197(7) 0.1278(7) 0.046(2) Uani 1 1 d . U . . .
N4 N -0.0028(4) 0.6421(8) 0.1231(7) 0.053(2) Uani 1 1 d . U . . .
H1A H -0.001223 0.710709 0.123002 0.064 Uiso 1 1 calc R U . . .
N1 N 0.2166(4) 0.7142(7) 0.1256(7) 0.044(2) Uani 1 1 d . U . . .
N5 N 0.1307(5) 1.0671(7) 0.0913(7) 0.055(2) Uani 1 1 d . U . . .
H5 H 0.097299 1.027167 0.084082 0.066 Uiso 1 1 calc R U . . .
C9 C 0.2685(5) 0.7679(9) 0.1268(8) 0.047(3) Uani 1 1 d . U . . .
C11 C 0.1900(5) 1.0287(8) 0.1070(8) 0.043(2) Uani 1 1 d . U . . .
C5 C 0.0491(6) 0.5804(8) 0.1252(8) 0.048(3) Uani 1 1 d . U . . .
C7 C -0.0587(6) 0.5862(11) 0.1210(10) 0.064(3) Uani 1 1 d . U . . .
H1 H -0.098305 0.617821 0.118257 0.077 Uiso 1 1 calc R U . . .
C12 C 0.1848(7) 1.2223(9) 0.0941(10) 0.067(3) Uani 1 1 d . U . . .
H13 H 0.191166 1.295483 0.090254 0.080 Uiso 1 1 calc R U . . .
C6 C -0.0483(6) 0.4811(10) 0.1236(10) 0.062(3) Uani 1 1 d . U . . .
H2 H -0.080195 0.430854 0.123782 0.075 Uiso 1 1 calc R U . . .
C13 C 0.1279(7) 1.1747(8) 0.0878(11) 0.064(3) Uani 1 1 d . U . . .
H12 H 0.089900 1.212604 0.081522 0.077 Uiso 1 1 calc R U . . .
C3 C 0.2170(5) 0.6058(8) 0.1268(8) 0.042(2) Uani 1 1 d . U . . .
C2 C 0.2728(6) 0.5508(9) 0.1308(9) 0.056(3) Uani 1 1 d . U . . .
H7 H 0.273682 0.476568 0.132755 0.068 Uiso 1 1 calc R U . . .
C10 C 0.2608(5) 0.8868(8) 0.1207(9) 0.048(3) Uani 1 1 d . U . . .
C1 C 0.3279(6) 0.6089(10) 0.1318(10) 0.064(3) Uani 1 1 d . U . . .
H6 H 0.366370 0.573684 0.133693 0.077 Uiso 1 1 calc R U . . .
C4 C 0.1515(5) 0.5561(7) 0.1228(7) 0.037(2) Uani 1 1 d . U . . .
O1 O 0.1510(4) 0.4572(6) 0.1268(6) 0.062(2) Uani 1 1 d . U . . .
N6 N 0.000000 1.2250(16) 0.250000 0.135(9) Uani 1 2 d S TU P . .
C14 C 0.000000 1.1364(15) 0.250000 0.075(6) Uani 1 2 d S TU P . .
Cl1 Cl 0.04347(15) 0.8582(3) 0.0281(3) 0.0673(10) Uani 1 1 d . U . . .
C15 C 0.000000 1.0195(17) 0.250000 0.118(10) Uani 1 2 d S TU P . .


_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 N1 2.050(9) . ?
Co1 N3 2.204(8) . ?
Co1 N2 2.225(8) . ?
Co1 Cl2 2.296(3) . ?
Co1 Cl1 2.309(3) . ?
S1 C6 1.688(13) . ?
S1 C5 1.711(10) . ?
S2 C11 1.687(10) . ?
S2 C12 1.729(13) . ?
C8 C9 1.366(15) . ?
C8 C1 1.377(16) . ?
C8 H8 0.9300 . ?
O2 C10 1.237(12) . ?
N3 C10 1.344(13) . ?
N3 C11 1.382(13) . ?
N2 C4 1.242(13) . ?
N2 C5 1.350(13) . ?
N4 C5 1.349(14) . ?
N4 C7 1.383(15) . ?
N4 H1A 0.8600 . ?
N1 C9 1.299(13) . ?
N1 C3 1.358(13) . ?
N5 C11 1.328(13) . ?
N5 C13 1.350(13) . ?
N5 H5 0.8600 . ?
C9 C10 1.498(15) . ?
C7 C6 1.334(17) . ?
C7 H1 0.9300 . ?
C12 C13 1.342(18) . ?
C12 H13 0.9300 . ?
C6 H2 0.9300 . ?
C13 H12 0.9300 . ?
C3 C2 1.371(15) . ?
C3 C4 1.526(14) . ?
C2 C1 1.386(16) . ?
C2 H7 0.9300 . ?
C1 H6 0.9300 . ?
C4 O1 1.240(12) . ?
N6 C14 1.11(2) . ?
C14 C15 1.46(3) . ?

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 N3 75.2(3) . . ?
N1 Co1 N2 75.4(3) . . ?
N3 Co1 N2 149.5(3) . . ?
N1 Co1 Cl2 112.5(3) . . ?
N3 Co1 Cl2 100.7(3) . . ?
N2 Co1 Cl2 97.8(2) . . ?
N1 Co1 Cl1 137.2(3) . . ?
N3 Co1 Cl1 97.3(2) . . ?
N2 Co1 Cl1 98.7(3) . . ?
Cl2 Co1 Cl1 110.35(14) . . ?
C6 S1 C5 91.1(6) . . ?
C11 S2 C12 90.8(6) . . ?
C9 C8 C1 118.4(11) . . ?
C9 C8 H8 120.8 . . ?
C1 C8 H8 120.8 . . ?
C10 N3 C11 116.4(9) . . ?
C10 N3 Co1 114.3(6) . . ?
C11 N3 Co1 129.1(7) . . ?
C4 N2 C5 118.5(9) . . ?
C4 N2 Co1 116.1(7) . . ?
C5 N2 Co1 125.4(7) . . ?
C5 N4 C7 114.7(10) . . ?
C5 N4 H1A 122.7 . . ?
C7 N4 H1A 122.7 . . ?
C9 N1 C3 120.9(9) . . ?
C9 N1 Co1 120.3(7) . . ?
C3 N1 Co1 118.5(7) . . ?
C11 N5 C13 113.6(11) . . ?
C11 N5 H5 123.2 . . ?
C13 N5 H5 123.2 . . ?
N1 C9 C8 122.1(10) . . ?
N1 C9 C10 115.5(9) . . ?
C8 C9 C10 122.3(10) . . ?
N5 C11 N3 120.2(9) . . ?
N5 C11 S2 111.8(8) . . ?
N3 C11 S2 127.9(8) . . ?
N4 C5 N2 123.7(9) . . ?
N4 C5 S1 109.8(8) . . ?
N2 C5 S1 126.5(8) . . ?
C6 C7 N4 111.1(12) . . ?
C6 C7 H1 124.4 . . ?
N4 C7 H1 124.4 . . ?
C13 C12 S2 109.5(9) . . ?
C13 C12 H13 125.3 . . ?
S2 C12 H13 125.3 . . ?
C7 C6 S1 113.2(9) . . ?
C7 C6 H2 123.4 . . ?
S1 C6 H2 123.4 . . ?
C12 C13 N5 114.2(12) . . ?
C12 C13 H12 122.9 . . ?
N5 C13 H12 122.9 . . ?
N1 C3 C2 120.4(10) . . ?
N1 C3 C4 113.8(8) . . ?
C2 C3 C4 125.8(10) . . ?
C3 C2 C1 118.1(10) . . ?
C3 C2 H7 120.9 . . ?
C1 C2 H7 120.9 . . ?
O2 C10 N3 125.9(10) . . ?
O2 C10 C9 120.4(10) . . ?
N3 C10 C9 113.6(9) . . ?
C8 C1 C2 120.0(11) . . ?
C8 C1 H6 120.0 . . ?
C2 C1 H6 120.0 . . ?
N2 C4 O1 128.5(10) . . ?
N2 C4 C3 115.8(8) . . ?
O1 C4 C3 115.1(9) . . ?
N6 C14 C15 180.000(11) . . ?

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
C3 N1 C9 C8 -0.5(18) . . . . ?
Co1 N1 C9 C8 173.4(9) . . . . ?
C3 N1 C9 C10 177.4(9) . . . . ?
Co1 N1 C9 C10 -8.7(14) . . . . ?
C1 C8 C9 N1 0.1(19) . . . . ?
C1 C8 C9 C10 -177.7(11) . . . . ?
C13 N5 C11 N3 177.8(10) . . . . ?
C13 N5 C11 S2 -3.9(13) . . . . ?
C10 N3 C11 N5 172.9(10) . . . . ?
Co1 N3 C11 N5 -12.8(15) . . . . ?
C10 N3 C11 S2 -5.1(15) . . . . ?
Co1 N3 C11 S2 169.2(6) . . . . ?
C12 S2 C11 N5 2.0(9) . . . . ?
C12 S2 C11 N3 -179.8(10) . . . . ?
C7 N4 C5 N2 -179.8(11) . . . . ?
C7 N4 C5 S1 -0.8(13) . . . . ?
C4 N2 C5 N4 -175.2(10) . . . . ?
Co1 N2 C5 N4 3.0(16) . . . . ?
C4 N2 C5 S1 6.0(16) . . . . ?
Co1 N2 C5 S1 -175.8(5) . . . . ?
C6 S1 C5 N4 0.2(9) . . . . ?
C6 S1 C5 N2 179.1(11) . . . . ?
C5 N4 C7 C6 1.2(16) . . . . ?
C11 S2 C12 C13 0.3(11) . . . . ?
N4 C7 C6 S1 -1.0(15) . . . . ?
C5 S1 C6 C7 0.5(11) . . . . ?
S2 C12 C13 N5 -2.6(15) . . . . ?
C11 N5 C13 C12 4.2(17) . . . . ?
C9 N1 C3 C2 1.0(17) . . . . ?
Co1 N1 C3 C2 -173.0(8) . . . . ?
C9 N1 C3 C4 -178.7(10) . . . . ?
Co1 N1 C3 C4 7.3(12) . . . . ?
N1 C3 C2 C1 -1.1(18) . . . . ?
C4 C3 C2 C1 178.5(11) . . . . ?
C11 N3 C10 O2 1.2(18) . . . . ?
Co1 N3 C10 O2 -174.0(10) . . . . ?
C11 N3 C10 C9 -178.0(9) . . . . ?
Co1 N3 C10 C9 6.8(12) . . . . ?
N1 C9 C10 O2 -178.7(11) . . . . ?
C8 C9 C10 O2 -0.8(19) . . . . ?
N1 C9 C10 N3 0.6(15) . . . . ?
C8 C9 C10 N3 178.5(11) . . . . ?
C9 C8 C1 C2 0(2) . . . . ?
C3 C2 C1 C8 1(2) . . . . ?
C5 N2 C4 O1 -8.9(18) . . . . ?
Co1 N2 C4 O1 172.7(9) . . . . ?
C5 N2 C4 C3 -179.6(9) . . . . ?
Co1 N2 C4 C3 2.1(12) . . . . ?
N1 C3 C4 N2 -6.0(14) . . . . ?
C2 C3 C4 N2 174.3(11) . . . . ?
N1 C3 C4 O1 -177.9(9) . . . . ?
C2 C3 C4 O1 2.4(16) . . . . ?

_refine_diff_density_max         2.384
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.204



####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1995911'
loop_
_audit_author_name
_audit_author_address
'Rajeev Gupta'
;University of Delhi
India
;
_audit_update_record             
;
2020-04-09 deposited with the CCDC.	2021-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H13 Cl2 Co N5 O2 S2'
_chemical_formula_sum            'C13 H13 Cl2 Co N5 O2 S2'
_chemical_formula_weight         465.23

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   17.7178(10)
_cell_length_b                   12.5889(6)
_cell_length_c                   7.9556(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.462(5)
_cell_angle_gamma                90
_cell_volume                     1744.98(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4095
_cell_measurement_theta_min      3.8490
_cell_measurement_theta_max      26.7280

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_F_000             940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.172
_exptl_absorpt_coefficient_mu    1.547
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12022
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.108
_diffrn_reflns_theta_max         29.280
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2379
_reflns_number_gt                1725
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  SHELXL-2018/3
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+2.8085P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2207
_refine_ls_number_parameters     119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1021
_refine_ls_wR_factor_gt          0.0904
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.500000 0.24116(4) 0.250000 0.03541(17) Uani 1 2 d S T P . .
S1 S 0.27856(4) 0.22534(6) -0.21576(10) 0.0444(2) Uani 1 1 d . . . . .
Cl1 Cl 0.43537(5) 0.34050(8) 0.41731(11) 0.0645(3) Uani 1 1 d . . . . .
N1 N 0.500000 0.0796(2) 0.250000 0.0320(7) Uani 1 2 d S T P . .
N4 N 0.37387(16) 0.3645(2) -0.0733(3) 0.0473(7) Uani 1 1 d . . . . .
N2 N 0.40166(12) 0.19893(18) 0.0476(3) 0.0345(5) Uani 1 1 d . . . . .
C5 C 0.35827(16) 0.2629(2) -0.0657(3) 0.0356(6) Uani 1 1 d . . . . .
C3 C 0.44364(15) 0.0260(2) 0.1503(3) 0.0341(6) Uani 1 1 d . . . . .
C4 C 0.38442(15) 0.0928(2) 0.0394(3) 0.0378(6) Uani 1 1 d . . . . .
C1 C 0.500000 -0.1399(3) 0.250000 0.0417(9) Uani 1 2 d S T P . .
H1 H 0.499999 -0.213754 0.250003 0.050 Uiso 1 2 calc R U P . .
O1 O 0.32869(13) 0.05043(17) -0.0480(3) 0.0594(6) Uani 1 1 d . . . . .
C2 C 0.44167(17) -0.0841(2) 0.1478(4) 0.0400(6) Uani 1 1 d . . . . .
H2 H 0.401776 -0.119965 0.078632 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2720(2) 0.3570(3) -0.3095(5) 0.0662(11) Uani 1 1 d . . . . .
H6A H 0.286847 0.354619 -0.420978 0.079 Uiso 1 1 calc R U . . .
H6B H 0.219576 0.382519 -0.324051 0.079 Uiso 1 1 calc R U . . .
C7 C 0.3234(2) 0.4294(3) -0.1959(5) 0.0660(10) Uani 1 1 d . . . . .
H7A H 0.353164 0.471943 -0.261878 0.079 Uiso 1 1 calc R U . . .
H7B H 0.293628 0.476753 -0.137273 0.079 Uiso 1 1 calc R U . . .
H50 H 0.4104(18) 0.389(3) -0.028(4) 0.039(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co N1 2.034(3) . ?
Co N2 2.212(2) . ?
Co N2 2.212(2) 2_655 ?
Co Cl1 2.2804(8) . ?
Co Cl1 2.2804(8) 2_655 ?
S1 C5 1.741(3) . ?
S1 C6 1.813(3) . ?
N1 C3 1.339(3) 2_655 ?
N1 C3 1.339(3) . ?
N4 C5 1.312(4) . ?
N4 C7 1.450(4) . ?
N4 H50 0.75(3) . ?
N2 C5 1.342(3) . ?
N2 C4 1.370(4) . ?
C3 C2 1.387(4) . ?
C3 C4 1.500(4) . ?
C4 O1 1.222(3) . ?
C1 C2 1.384(3) . ?
C1 C2 1.384(3) 2_655 ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C6 C7 1.475(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 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
N1 Co N2 76.09(6) . . ?
N1 Co N2 76.09(6) . 2_655 ?
N2 Co N2 152.19(12) . 2_655 ?
N1 Co Cl1 123.26(3) . . ?
N2 Co Cl1 98.29(6) . . ?
N2 Co Cl1 96.86(6) 2_655 . ?
N1 Co Cl1 123.26(3) . 2_655 ?
N2 Co Cl1 96.86(6) . 2_655 ?
N2 Co Cl1 98.28(6) 2_655 2_655 ?
Cl1 Co Cl1 113.49(6) . 2_655 ?
C5 S1 C6 90.96(14) . . ?
C3 N1 C3 119.5(3) 2_655 . ?
C3 N1 Co 120.23(16) 2_655 . ?
C3 N1 Co 120.23(16) . . ?
C5 N4 C7 118.1(3) . . ?
C5 N4 H50 123(2) . . ?
C7 N4 H50 118(2) . . ?
C5 N2 C4 117.3(2) . . ?
C5 N2 Co 128.61(18) . . ?
C4 N2 Co 114.11(17) . . ?
N4 C5 N2 121.1(3) . . ?
N4 C5 S1 112.6(2) . . ?
N2 C5 S1 126.3(2) . . ?
N1 C3 C2 121.7(3) . . ?
N1 C3 C4 115.7(2) . . ?
C2 C3 C4 122.6(2) . . ?
O1 C4 N2 127.1(3) . . ?
O1 C4 C3 119.8(3) . . ?
N2 C4 C3 113.1(2) . . ?
C2 C1 C2 119.1(4) . 2_655 ?
C2 C1 H1 120.5 . . ?
C2 C1 H1 120.5 2_655 . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C7 C6 S1 109.1(2) . . ?
C7 C6 H6A 109.9 . . ?
S1 C6 H6A 109.9 . . ?
C7 C6 H6B 109.9 . . ?
S1 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N4 C7 C6 107.5(3) . . ?
N4 C7 H7A 110.2 . . ?
C6 C7 H7A 110.2 . . ?
N4 C7 H7B 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 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
C7 N4 C5 N2 -178.5(3) . . . . ?
C7 N4 C5 S1 2.0(4) . . . . ?
C4 N2 C5 N4 -175.8(3) . . . . ?
Co N2 C5 N4 3.8(4) . . . . ?
C4 N2 C5 S1 3.6(4) . . . . ?
Co N2 C5 S1 -176.75(14) . . . . ?
C6 S1 C5 N4 5.6(3) . . . . ?
C6 S1 C5 N2 -173.9(3) . . . . ?
C3 N1 C3 C2 0.33(19) 2_655 . . . ?
Co N1 C3 C2 -179.67(19) . . . . ?
C3 N1 C3 C4 -178.2(3) 2_655 . . . ?
Co N1 C3 C4 1.8(3) . . . . ?
C5 N2 C4 O1 -8.4(4) . . . . ?
Co N2 C4 O1 172.0(3) . . . . ?
C5 N2 C4 C3 170.4(2) . . . . ?
Co N2 C4 C3 -9.3(3) . . . . ?
N1 C3 C4 O1 -175.8(2) . . . . ?
C2 C3 C4 O1 5.7(4) . . . . ?
N1 C3 C4 N2 5.4(3) . . . . ?
C2 C3 C4 N2 -173.1(3) . . . . ?
C2 C1 C2 C3 0.31(18) 2_655 . . . ?
N1 C3 C2 C1 -0.6(4) . . . . ?
C4 C3 C2 C1 177.8(2) . . . . ?
C5 S1 C6 C7 -11.3(3) . . . . ?
C5 N4 C7 C6 -10.6(5) . . . . ?
S1 C6 C7 N4 13.7(4) . . . . ?

_refine_diff_density_max         0.385
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.071



