# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2330712'
loop_
_audit_author_name
_audit_author_address
'Pradip Kumar Chakraborty' 'Indian Institute of Technology Kharagpur'
_audit_update_record             
;
2024-02-03 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_audit_creation_date             2023-09-06
_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         'C30 H20 Cl2 Co N6, 2(Cl O4)'
_chemical_formula_sum            'C30 H20 Cl4 Co N6 O8'
_chemical_formula_weight         793.25
_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 0.0033 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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   12.7957(3)
_cell_length_b                   12.1417(3)
_cell_length_c                   19.8429(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.7320(10)
_cell_angle_gamma                90
_cell_volume                     3047.09(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.75
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            85374
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.270
_diffrn_reflns_theta_min         2.077
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest, APEX-3 PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.984
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                15735
_reflns_number_total             18987
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         1.055
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.023(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         18987
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.072
_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)+(0.0485P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1048
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.977(9)
 0.023(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 O7A-O8B
 2.9 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(O7A) = Uanis(O7B) = Uanis(O8A) = Uanis(O8B)
Uanis(Cl2A) = Uanis(Cl1A) = Uanis(Cl2B) = Uanis(Cl1B)
Uanis(O5) = Uanis(O6) = Uanis(O8B)
5. Others
 Sof(Cl1A)=Sof(Cl1B)=Sof(O8A)=Sof(O7B)=1-FVAR(1)
 Sof(Cl2A)=Sof(Cl2B)=Sof(O7A)=Sof(O8B)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C14(H14), C22(H22), C15(H15), C16(H16), C9(H9), C3(H3), C2(H2),
 C17(H17), C24(H24), C1(H1), C29(H29), C18(H18), C4(H4), C7(H7), C30(H30),
 C12(H12), C13(H13), C27(H27), C19(H19)
;
_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 0.50944(2) 0.70793(2) 0.50355(2) 0.00924(5) Uani 1 1 d . . . . .
Cl3 Cl 0.23148(5) 0.51954(5) 0.68831(3) 0.01804(10) Uani 1 1 d . . . . .
Cl4 Cl 0.29553(6) 1.00162(7) 0.29417(4) 0.02819(15) Uani 1 1 d . . . . .
O1 O 0.32818(16) 0.49440(19) 0.66239(11) 0.0240(4) Uani 1 1 d . . . . .
N4 N 0.35113(15) 0.64442(16) 0.47084(9) 0.0115(3) Uani 1 1 d . . . . .
N1 N 0.57539(15) 0.55920(16) 0.51854(9) 0.0119(3) Uani 1 1 d . . . . .
N5 N 0.49859(15) 0.71624(16) 0.40528(9) 0.0107(3) Uani 1 1 d . . . . .
N2 N 0.51450(16) 0.69847(16) 0.59818(10) 0.0110(3) Uani 1 1 d . . . . .
O2 O 0.1750(2) 0.4174(2) 0.69380(12) 0.0336(5) Uani 1 1 d . . . . .
O3 O 0.2558(2) 0.5676(2) 0.75546(12) 0.0371(6) Uani 1 1 d . . . . .
N6 N 0.66034(15) 0.78031(16) 0.49206(9) 0.0119(3) Uani 1 1 d . . . . .
N3 N 0.45113(15) 0.85591(16) 0.51954(10) 0.0125(3) Uani 1 1 d . . . . .
C21 C 0.40729(17) 0.68804(19) 0.36507(11) 0.0117(3) Uani 1 1 d . . . . .
C6 C 0.54973(17) 0.60613(18) 0.63077(11) 0.0118(3) Uani 1 1 d . . . . .
O4 O 0.1677(2) 0.5925(3) 0.64242(14) 0.0462(8) Uani 1 1 d . . . . .
C25 C 0.58054(17) 0.75480(19) 0.37673(11) 0.0122(3) Uani 1 1 d . . . . .
C5 C 0.58762(17) 0.52527(18) 0.58476(11) 0.0119(3) Uani 1 1 d . . . . .
C10 C 0.47641(18) 0.78328(19) 0.63169(11) 0.0130(3) Uani 1 1 d . . . . .
C11 C 0.44351(18) 0.87661(19) 0.58617(11) 0.0133(3) Uani 1 1 d . . . . .
C28 C 0.85099(19) 0.8524(2) 0.45691(13) 0.0167(4) Uani 1 1 d . . . . .
H28 H 0.916802 0.875645 0.445171 0.020 Uiso 1 1 calc R U . . .
C20 C 0.32264(17) 0.64936(19) 0.40246(11) 0.0118(3) Uani 1 1 d . . . . .
C14 C 0.3850(2) 1.0366(2) 0.49096(14) 0.0215(5) Uani 1 1 d . . . . .
H14 H 0.364842 1.091066 0.457104 0.026 Uiso 1 1 calc R U . . .
O5 O 0.4034(2) 1.0289(3) 0.31997(15) 0.0466(4) Uani 1 1 d . . . . .
C22 C 0.39478(19) 0.6975(2) 0.29449(11) 0.0141(4) Uani 1 1 d . . . . .
H22 H 0.330509 0.677176 0.266778 0.017 Uiso 1 1 calc R U . . .
C15 C 0.42279(19) 0.9345(2) 0.47344(12) 0.0164(4) Uani 1 1 d . . . . .
H15 H 0.428574 0.920428 0.427061 0.020 Uiso 1 1 calc R U . . .
C16 C 0.27948(17) 0.61077(19) 0.50919(12) 0.0135(3) Uani 1 1 d . . . . .
H16 H 0.299702 0.605967 0.557185 0.016 Uiso 1 1 calc R U . . .
C9 C 0.4723(2) 0.7769(2) 0.70118(12) 0.0164(4) Uani 1 1 d . . . . .
H9 H 0.445948 0.836115 0.724998 0.020 Uiso 1 1 calc R U . . .
O6 O 0.2907(2) 0.9376(3) 0.23285(15) 0.0466(4) Uani 1 1 d . . . . .
C23 C 0.47979(19) 0.7378(2) 0.26603(11) 0.0146(4) Uani 1 1 d . . . . .
C8 C 0.50821(19) 0.6804(2) 0.73430(12) 0.0164(4) Uani 1 1 d . . . . .
C3 C 0.6630(2) 0.3539(2) 0.55691(14) 0.0198(4) Uani 1 1 d . . . . .
H3 H 0.691174 0.283235 0.569650 0.024 Uiso 1 1 calc R U . . .
C2 C 0.6529(2) 0.3888(2) 0.48939(14) 0.0185(4) Uani 1 1 d . . . . .
H2 H 0.675482 0.343046 0.455550 0.022 Uiso 1 1 calc R U . . .
C17 C 0.17669(19) 0.5827(2) 0.48126(13) 0.0157(4) Uani 1 1 d . . . . .
H17 H 0.127384 0.559985 0.509779 0.019 Uiso 1 1 calc R U . . .
C24 C 0.57419(19) 0.7676(2) 0.30636(11) 0.0142(4) Uani 1 1 d . . . . .
H24 H 0.632052 0.795553 0.286732 0.017 Uiso 1 1 calc R U . . .
C1 C 0.60898(19) 0.4922(2) 0.47225(12) 0.0153(4) Uani 1 1 d . . . . .
H1 H 0.602594 0.516085 0.426221 0.018 Uiso 1 1 calc R U . . .
C29 C 0.83545(18) 0.8509(2) 0.52452(12) 0.0149(4) Uani 1 1 d . . . . .
H29 H 0.889676 0.874663 0.559591 0.018 Uiso 1 1 calc R U . . .
C18 C 0.14715(19) 0.5882(2) 0.41103(13) 0.0184(4) Uani 1 1 d . . . . .
H18 H 0.077388 0.569261 0.390774 0.022 Uiso 1 1 calc R U . . .
C4 C 0.6311(2) 0.4240(2) 0.60548(13) 0.0175(4) Uani 1 1 d . . . . .
H4 H 0.639094 0.402717 0.652054 0.021 Uiso 1 1 calc R U . . .
C7 C 0.54765(19) 0.5935(2) 0.70026(11) 0.0147(4) Uani 1 1 d . . . . .
H7 H 0.572263 0.527855 0.723516 0.018 Uiso 1 1 calc R U . . .
C26 C 0.67436(17) 0.78579(18) 0.42585(10) 0.0115(3) Uani 1 1 d . . . . .
C30 C 0.73934(18) 0.81405(19) 0.54004(11) 0.0130(3) Uani 1 1 d . . . . .
H30 H 0.728963 0.812609 0.586430 0.016 Uiso 1 1 calc R U . . .
C12 C 0.4075(2) 0.9762(2) 0.60745(13) 0.0193(4) Uani 1 1 d . . . . .
H12 H 0.403464 0.989087 0.654204 0.023 Uiso 1 1 calc R U . . .
C13 C 0.3774(2) 1.0570(2) 0.55860(16) 0.0239(5) Uani 1 1 d . . . . .
H13 H 0.351703 1.125969 0.571696 0.029 Uiso 1 1 calc R U . . .
C27 C 0.76940(18) 0.8196(2) 0.40633(11) 0.0153(4) Uani 1 1 d . . . . .
H27 H 0.778303 0.820312 0.359669 0.018 Uiso 1 1 calc R U . . .
C19 C 0.22146(19) 0.6221(2) 0.37073(12) 0.0165(4) Uani 1 1 d . . . . .
H19 H 0.203357 0.626484 0.322574 0.020 Uiso 1 1 calc R U . . .
Cl2A Cl 0.4978(6) 0.6581(4) 0.8187(2) 0.01998(16) Uani 0.435(6) 1 d . . P A 1
Cl2B Cl 0.4651(10) 0.7555(17) 0.1807(4) 0.01998(16) Uani 0.435(6) 1 d . . P A 1
O7A O 0.2431(6) 0.9641(8) 0.3444(4) 0.0466(4) Uani 0.435(6) 1 d D . P A 1
O8B O 0.2189(6) 1.0861(7) 0.2892(4) 0.0466(4) Uani 0.435(6) 1 d D . P A 1
Cl1A Cl 0.5079(4) 0.6759(3) 0.82195(17) 0.01998(16) Uani 0.565(6) 1 d . . P A 2
Cl1B Cl 0.4711(8) 0.7514(13) 0.1784(3) 0.01998(16) Uani 0.565(6) 1 d . . P A 2
O8A O 0.2506(5) 1.1077(6) 0.2662(3) 0.0466(4) Uani 0.565(6) 1 d . . P A 2
O7B O 0.2623(5) 0.9142(6) 0.3407(3) 0.0466(4) Uani 0.565(6) 1 d . . P A 2


_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 N4 2.1726(19) . ?
Co1 N1 1.996(2) . ?
Co1 N5 1.9364(19) . ?
Co1 N2 1.8726(19) . ?
Co1 N6 2.165(2) . ?
Co1 N3 1.989(2) . ?
Cl3 O1 1.443(2) . ?
Cl3 O2 1.448(3) . ?
Cl3 O3 1.445(2) . ?
Cl3 O4 1.433(3) . ?
Cl4 O5 1.436(3) . ?
Cl4 O6 1.437(3) . ?
Cl4 O7A 1.361(8) . ?
Cl4 O8B 1.411(8) . ?
Cl4 O8A 1.483(7) . ?
Cl4 O7B 1.509(6) . ?
N4 C20 1.352(3) . ?
N4 C16 1.341(3) . ?
N1 C5 1.363(3) . ?
N1 C1 1.346(3) . ?
N5 C21 1.355(3) . ?
N5 C25 1.349(3) . ?
N2 C6 1.338(3) . ?
N2 C10 1.356(3) . ?
N6 C26 1.354(3) . ?
N6 C30 1.343(3) . ?
N3 C11 1.364(3) . ?
N3 C15 1.333(3) . ?
C21 C20 1.479(3) . ?
C21 C22 1.390(3) . ?
C6 C5 1.472(3) . ?
C6 C7 1.392(3) . ?
C25 C24 1.395(3) . ?
C25 C26 1.476(3) . ?
C5 C4 1.387(3) . ?
C10 C11 1.470(3) . ?
C10 C9 1.390(3) . ?
C11 C12 1.382(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(3) . ?
C28 C27 1.392(3) . ?
C20 C19 1.391(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(4) . ?
C14 C13 1.383(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.390(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.387(4) . ?
C23 C24 1.392(3) . ?
C23 Cl2B 1.688(6) . ?
C23 Cl1B 1.734(5) . ?
C8 C7 1.389(4) . ?
C8 Cl2A 1.720(6) . ?
C8 Cl1A 1.741(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.392(4) . ?
C3 C4 1.392(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.396(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(3) . ?
C24 H24 0.9500 . ?
C1 H1 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.387(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(3) . ?
C4 H4 0.9500 . ?
C7 H7 0.9500 . ?
C26 C27 1.393(3) . ?
C30 H30 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.392(4) . ?
C13 H13 0.9500 . ?
C27 H27 0.9500 . ?
C19 H19 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
N1 Co1 N4 94.43(8) . . ?
N1 Co1 N6 91.10(7) . . ?
N5 Co1 N4 78.26(8) . . ?
N5 Co1 N1 99.28(8) . . ?
N5 Co1 N6 78.55(8) . . ?
N5 Co1 N3 98.18(8) . . ?
N2 Co1 N4 99.58(8) . . ?
N2 Co1 N1 81.11(8) . . ?
N2 Co1 N5 177.83(9) . . ?
N2 Co1 N6 103.59(8) . . ?
N2 Co1 N3 81.50(8) . . ?
N6 Co1 N4 156.74(7) . . ?
N3 Co1 N4 90.74(8) . . ?
N3 Co1 N1 162.46(8) . . ?
N3 Co1 N6 90.71(8) . . ?
O1 Cl3 O2 108.09(15) . . ?
O1 Cl3 O3 109.76(15) . . ?
O3 Cl3 O2 108.46(16) . . ?
O4 Cl3 O1 109.92(14) . . ?
O4 Cl3 O2 109.54(19) . . ?
O4 Cl3 O3 111.01(19) . . ?
O5 Cl4 O6 110.02(19) . . ?
O5 Cl4 O8A 103.3(3) . . ?
O5 Cl4 O7B 106.8(3) . . ?
O6 Cl4 O8A 100.9(3) . . ?
O6 Cl4 O7B 99.1(3) . . ?
O7A Cl4 O5 111.7(3) . . ?
O7A Cl4 O6 118.4(4) . . ?
O7A Cl4 O8B 83.1(6) . . ?
O8B Cl4 O5 118.5(4) . . ?
O8B Cl4 O6 113.2(3) . . ?
O8A Cl4 O7B 135.3(4) . . ?
C20 N4 Co1 112.41(14) . . ?
C16 N4 Co1 128.71(15) . . ?
C16 N4 C20 118.66(19) . . ?
C5 N1 Co1 113.65(15) . . ?
C1 N1 Co1 128.09(16) . . ?
C1 N1 C5 118.3(2) . . ?
C21 N5 Co1 120.23(15) . . ?
C25 N5 Co1 119.96(15) . . ?
C25 N5 C21 119.75(19) . . ?
C6 N2 Co1 119.60(15) . . ?
C6 N2 C10 121.3(2) . . ?
C10 N2 Co1 119.00(16) . . ?
C26 N6 Co1 111.95(14) . . ?
C30 N6 Co1 129.53(15) . . ?
C30 N6 C26 118.45(19) . . ?
C11 N3 Co1 113.88(15) . . ?
C15 N3 Co1 127.34(17) . . ?
C15 N3 C11 118.8(2) . . ?
N5 C21 C20 114.61(18) . . ?
N5 C21 C22 122.0(2) . . ?
C22 C21 C20 123.40(19) . . ?
N2 C6 C5 112.19(18) . . ?
N2 C6 C7 121.1(2) . . ?
C7 C6 C5 126.8(2) . . ?
N5 C25 C24 121.9(2) . . ?
N5 C25 C26 114.67(18) . . ?
C24 C25 C26 123.4(2) . . ?
N1 C5 C6 113.32(19) . . ?
N1 C5 C4 122.4(2) . . ?
C4 C5 C6 124.3(2) . . ?
N2 C10 C11 112.01(19) . . ?
N2 C10 C9 121.0(2) . . ?
C9 C10 C11 127.0(2) . . ?
N3 C11 C10 113.43(19) . . ?
N3 C11 C12 122.2(2) . . ?
C12 C11 C10 124.3(2) . . ?
C29 C28 H28 120.3 . . ?
C29 C28 C27 119.5(2) . . ?
C27 C28 H28 120.3 . . ?
N4 C20 C21 114.27(18) . . ?
N4 C20 C19 122.3(2) . . ?
C19 C20 C21 123.4(2) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.7(2) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 C21 117.5(2) . . ?
C23 C22 H22 121.3 . . ?
N3 C15 C14 122.3(2) . . ?
N3 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
N4 C16 H16 118.8 . . ?
N4 C16 C17 122.4(2) . . ?
C17 C16 H16 118.8 . . ?
C10 C9 H9 121.4 . . ?
C8 C9 C10 117.2(2) . . ?
C8 C9 H9 121.4 . . ?
C22 C23 C24 121.5(2) . . ?
C22 C23 Cl2B 118.5(7) . . ?
C22 C23 Cl1B 120.4(5) . . ?
C24 C23 Cl2B 119.9(7) . . ?
C24 C23 Cl1B 118.0(5) . . ?
C9 C8 C7 122.0(2) . . ?
C9 C8 Cl2A 121.6(3) . . ?
C9 C8 Cl1A 116.7(3) . . ?
C7 C8 Cl2A 116.2(3) . . ?
C7 C8 Cl1A 121.2(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C4 C3 C2 119.1(2) . . ?
C3 C2 H2 120.5 . . ?
C3 C2 C1 118.9(2) . . ?
C1 C2 H2 120.5 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 H17 120.5 . . ?
C25 C24 H24 121.3 . . ?
C23 C24 C25 117.4(2) . . ?
C23 C24 H24 121.3 . . ?
N1 C1 C2 122.4(2) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.8(2) . . ?
C30 C29 H29 120.6 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.0(2) . . ?
C19 C18 H18 120.5 . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C6 C7 H7 121.3 . . ?
C8 C7 C6 117.4(2) . . ?
C8 C7 H7 121.3 . . ?
N6 C26 C25 114.45(18) . . ?
N6 C26 C27 122.3(2) . . ?
C27 C26 C25 123.27(19) . . ?
N6 C30 C29 122.6(2) . . ?
N6 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C11 C12 H12 120.9 . . ?
C11 C12 C13 118.3(2) . . ?
C13 C12 H12 120.9 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C28 C27 C26 118.3(2) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C20 C19 C18 118.7(2) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?

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
Co1 N4 C20 C21 4.6(2) . . . . ?
Co1 N4 C20 C19 -174.30(19) . . . . ?
Co1 N4 C16 C17 173.10(17) . . . . ?
Co1 N1 C5 C6 -0.2(2) . . . . ?
Co1 N1 C5 C4 179.48(19) . . . . ?
Co1 N1 C1 C2 -179.20(18) . . . . ?
Co1 N5 C21 C20 -1.6(3) . . . . ?
Co1 N5 C21 C22 177.09(17) . . . . ?
Co1 N5 C25 C24 -176.60(18) . . . . ?
Co1 N5 C25 C26 1.2(3) . . . . ?
Co1 N2 C6 C5 4.1(3) . . . . ?
Co1 N2 C6 C7 -175.49(17) . . . . ?
Co1 N2 C10 C11 -4.7(3) . . . . ?
Co1 N2 C10 C9 175.81(18) . . . . ?
Co1 N6 C26 C25 7.1(2) . . . . ?
Co1 N6 C26 C27 -173.82(19) . . . . ?
Co1 N6 C30 C29 174.63(17) . . . . ?
Co1 N3 C11 C10 -2.2(2) . . . . ?
Co1 N3 C11 C12 178.2(2) . . . . ?
Co1 N3 C15 C14 -178.4(2) . . . . ?
N4 Co1 N2 C6 89.68(18) . . . . ?
N4 Co1 N2 C10 -86.48(18) . . . . ?
N4 C20 C19 C18 -0.2(4) . . . . ?
N4 C16 C17 C18 0.8(4) . . . . ?
N1 Co1 N2 C6 -3.36(17) . . . . ?
N1 Co1 N2 C10 -179.52(19) . . . . ?
N1 C5 C4 C3 -0.4(4) . . . . ?
N5 C21 C20 N4 -2.3(3) . . . . ?
N5 C21 C20 C19 176.5(2) . . . . ?
N5 C21 C22 C23 -0.3(3) . . . . ?
N5 C25 C24 C23 -0.7(4) . . . . ?
N5 C25 C26 N6 -5.8(3) . . . . ?
N5 C25 C26 C27 175.2(2) . . . . ?
N2 C6 C5 N1 -2.3(3) . . . . ?
N2 C6 C5 C4 178.0(2) . . . . ?
N2 C6 C7 C8 -0.3(3) . . . . ?
N2 C10 C11 N3 4.3(3) . . . . ?
N2 C10 C11 C12 -176.1(2) . . . . ?
N2 C10 C9 C8 -0.3(4) . . . . ?
N6 Co1 N2 C6 -92.34(18) . . . . ?
N6 Co1 N2 C10 91.50(18) . . . . ?
N6 C26 C27 C28 -2.3(4) . . . . ?
N3 Co1 N2 C6 178.99(19) . . . . ?
N3 Co1 N2 C10 2.83(17) . . . . ?
N3 C11 C12 C13 0.6(4) . . . . ?
C21 N5 C25 C24 0.5(3) . . . . ?
C21 N5 C25 C26 178.3(2) . . . . ?
C21 C20 C19 C18 -179.0(2) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C21 C22 C23 Cl2B -177.4(7) . . . . ?
C21 C22 C23 Cl1B 179.6(5) . . . . ?
C6 N2 C10 C11 179.2(2) . . . . ?
C6 N2 C10 C9 -0.3(3) . . . . ?
C6 C5 C4 C3 179.2(2) . . . . ?
C25 N5 C21 C20 -178.7(2) . . . . ?
C25 N5 C21 C22 0.0(3) . . . . ?
C25 C26 C27 C28 176.7(2) . . . . ?
C5 N1 C1 C2 1.8(3) . . . . ?
C5 C6 C7 C8 -179.8(2) . . . . ?
C10 N2 C6 C5 -179.9(2) . . . . ?
C10 N2 C6 C7 0.6(3) . . . . ?
C10 C11 C12 C13 -179.0(2) . . . . ?
C10 C9 C8 C7 0.5(4) . . . . ?
C10 C9 C8 Cl2A -174.9(3) . . . . ?
C10 C9 C8 Cl1A 177.3(2) . . . . ?
C11 N3 C15 C14 -0.5(4) . . . . ?
C11 C10 C9 C8 -179.7(2) . . . . ?
C11 C12 C13 C14 -0.6(4) . . . . ?
C28 C29 C30 N6 -0.4(4) . . . . ?
C20 N4 C16 C17 -1.1(3) . . . . ?
C20 C21 C22 C23 178.3(2) . . . . ?
C22 C21 C20 N4 179.0(2) . . . . ?
C22 C21 C20 C19 -2.1(4) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C15 N3 C11 C10 179.6(2) . . . . ?
C15 N3 C11 C12 0.0(3) . . . . ?
C15 C14 C13 C12 0.1(4) . . . . ?
C16 N4 C20 C21 179.7(2) . . . . ?
C16 N4 C20 C19 0.8(3) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C9 C10 C11 N3 -176.3(2) . . . . ?
C9 C10 C11 C12 3.4(4) . . . . ?
C9 C8 C7 C6 -0.2(4) . . . . ?
C3 C2 C1 N1 -0.4(4) . . . . ?
C2 C3 C4 C5 1.8(4) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C24 C25 C26 N6 171.9(2) . . . . ?
C24 C25 C26 C27 -7.1(4) . . . . ?
C1 N1 C5 C6 179.0(2) . . . . ?
C1 N1 C5 C4 -1.3(3) . . . . ?
C29 C28 C27 C26 -0.2(4) . . . . ?
C4 C3 C2 C1 -1.4(4) . . . . ?
C7 C6 C5 N1 177.2(2) . . . . ?
C7 C6 C5 C4 -2.4(4) . . . . ?
C26 N6 C30 C29 -2.0(3) . . . . ?
C26 C25 C24 C23 -178.2(2) . . . . ?
C30 N6 C26 C25 -175.7(2) . . . . ?
C30 N6 C26 C27 3.4(3) . . . . ?
C13 C14 C15 N3 0.4(4) . . . . ?
C27 C28 C29 C30 1.5(4) . . . . ?
Cl2A C8 C7 C6 175.4(2) . . . . ?
Cl2B C23 C24 C25 177.8(6) . . . . ?
Cl1A C8 C7 C6 -176.9(2) . . . . ?
Cl1B C23 C24 C25 -179.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.977(9)
2 0.023(9)

####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 2330717'
loop_
_audit_author_name
_audit_author_address
'Pradip Kumar Chakraborty' 'Indian Institute of Technology Kharagpur'
_audit_update_record             
;
2024-02-03 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_audit_creation_date             2023-09-06
_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         'C30 H20 Cl2 Co N6, 2(F6 P)'
_chemical_formula_sum            'C30 H20 Cl2 Co F12 N6 P2'
_chemical_formula_weight         884.29
_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 0.0033 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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   9.0260(14)
_cell_length_b                   9.0260(14)
_cell_length_c                   20.444(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1665.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8291
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      36.31
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.6536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1220 before and 0.0666 after correction.
The Ratio of minimum to maximum transmission is 0.8739.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.19
_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  0.0908
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31121
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         1.992
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest, APEX-3 PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.714
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1311
_reflns_number_total             1474
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         0.182
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1474
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.060
_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)+(0.0349P)²+0.0275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0618
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.94(3)
 0.06(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6)
;
_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
C1 C 0.8163(4) 0.6363(3) 0.47876(17) 0.0493(8) Uani 1 1 d . . . . .
H1 H 0.798678 0.625694 0.434188 0.059 Uiso 1 1 calc R U . . .
Cl1 Cl 0.500000 0.500000 0.81370(5) 0.0683(3) Uani 1 2 d S T P . .
Co1 Co 0.500000 0.500000 0.500000 0.0347(2) Uani 1 4 d S T P . .
N1 N 0.7108(3) 0.5938(3) 0.52102(12) 0.0394(6) Uani 1 1 d . . . . .
C2 C 0.9499(4) 0.6950(4) 0.49875(18) 0.0582(9) Uani 1 1 d . . . . .
H2 H 1.020694 0.723714 0.468230 0.070 Uiso 1 1 calc R U . . .
N2 N 0.500000 0.500000 0.59591(15) 0.0367(7) Uani 1 2 d S T P . .
C3 C 0.9766(4) 0.7104(4) 0.56474(18) 0.0608(9) Uani 1 1 d . . . . .
H3 H 1.065686 0.750075 0.579383 0.073 Uiso 1 1 calc R U . . .
C4 C 0.8699(4) 0.6664(4) 0.60879(17) 0.0519(9) Uani 1 1 d . . . . .
H4 H 0.886135 0.675667 0.653516 0.062 Uiso 1 1 calc R U . . .
C5 C 0.6175(3) 0.5549(3) 0.62877(14) 0.0360(7) Uani 1 1 d . . . . .
C6 C 0.6200(3) 0.5593(3) 0.69621(16) 0.0434(7) Uani 1 1 d . . . . .
H6 H 0.699415 0.600576 0.718725 0.052 Uiso 1 1 calc R U . . .
C7 C 0.500000 0.500000 0.72905(18) 0.0457(9) Uani 1 2 d S T P . .
C008 C 0.7387(3) 0.6084(3) 0.58573(15) 0.0386(7) Uani 1 1 d . . . . .
F1 F 0.9063(3) 0.4177(3) 0.75016(13) 0.0951(9) Uani 1 1 d . . . . .
P1 P 1.000000 0.500000 0.80486(6) 0.0502(3) Uani 1 2 d S T P . .
F2 F 1.1151(2) 0.3660(2) 0.80518(13) 0.0754(7) Uani 1 1 d . . . . .
F3 F 1.0930(3) 0.5824(3) 0.85992(13) 0.0805(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 N1 1.342(4) . ?
C1 C2 1.379(5) . ?
Cl1 C7 1.730(4) . ?
Co1 N1 2.127(2) 2_665 ?
Co1 N1 2.127(2) 4_656 ?
Co1 N1 2.127(2) 3_566 ?
Co1 N1 2.127(2) . ?
Co1 N2 1.961(3) . ?
Co1 N2 1.961(3) 3_566 ?
N1 C008 1.353(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(5) . ?
N2 C5 1.349(3) 2_665 ?
N2 C5 1.349(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(5) . ?
C4 H4 0.9300 . ?
C4 C008 1.378(4) . ?
C5 C6 1.379(4) . ?
C5 C008 1.485(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(3) . ?
F1 P1 1.587(3) . ?
P1 F2 1.595(2) 2_765 ?
P1 F2 1.595(2) . ?
P1 F3 1.589(2) 2_765 ?
P1 F3 1.589(2) . ?

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 C1 H1 118.7 . . ?
N1 C1 C2 122.7(3) . . ?
C2 C1 H1 118.7 . . ?
N1 Co1 N1 92.34(3) . 4_656 ?
N1 Co1 N1 92.34(3) 2_665 3_566 ?
N1 Co1 N1 92.34(3) . 3_566 ?
N1 Co1 N1 92.34(3) 2_665 4_656 ?
N1 Co1 N1 156.69(13) 3_566 4_656 ?
N1 Co1 N1 156.69(13) . 2_665 ?
N2 Co1 N1 101.66(7) . 3_566 ?
N2 Co1 N1 78.34(7) . 2_665 ?
N2 Co1 N1 78.34(7) 3_566 3_566 ?
N2 Co1 N1 78.34(7) . . ?
N2 Co1 N1 101.66(7) 3_566 . ?
N2 Co1 N1 101.66(7) 3_566 2_665 ?
N2 Co1 N1 78.34(7) 3_566 4_656 ?
N2 Co1 N1 101.66(7) . 4_656 ?
N2 Co1 N2 180.0 3_566 . ?
C1 N1 Co1 128.2(2) . . ?
C1 N1 C008 118.0(3) . . ?
C008 N1 Co1 113.73(18) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C5 N2 Co1 119.86(16) . . ?
C5 N2 Co1 119.86(16) 2_665 . ?
C5 N2 C5 120.3(3) . 2_665 ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.3(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C008 119.1(3) . . ?
C008 C4 H4 120.4 . . ?
N2 C5 C6 121.4(3) . . ?
N2 C5 C008 113.8(3) . . ?
C6 C5 C008 124.8(3) . . ?
C5 C6 H6 121.3 . . ?
C5 C6 C7 117.5(3) . . ?
C7 C6 H6 121.3 . . ?
C6 C7 Cl1 119.07(18) . . ?
C6 C7 Cl1 119.07(18) 2_665 . ?
C6 C7 C6 121.9(4) 2_665 . ?
N1 C008 C4 122.1(3) . . ?
N1 C008 C5 114.3(3) . . ?
C4 C008 C5 123.6(3) . . ?
F1 P1 F1 90.4(3) . 2_765 ?
F1 P1 F2 90.63(12) . 2_765 ?
F1 P1 F2 89.71(12) 2_765 2_765 ?
F1 P1 F2 89.71(12) . . ?
F1 P1 F2 90.62(12) 2_765 . ?
F1 P1 F3 89.91(16) . 2_765 ?
F1 P1 F3 179.66(15) . . ?
F1 P1 F3 179.66(15) 2_765 2_765 ?
F1 P1 F3 89.91(16) 2_765 . ?
F2 P1 F2 179.5(2) . 2_765 ?
F3 P1 F2 90.47(14) 2_765 2_765 ?
F3 P1 F2 89.19(13) . 2_765 ?
F3 P1 F2 89.19(13) 2_765 . ?
F3 P1 F2 90.47(14) . . ?
F3 P1 F3 89.8(2) 2_765 . ?

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
C1 N1 C008 C4 0.7(5) . . . . ?
C1 N1 C008 C5 -178.4(3) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
Co1 N1 C008 C4 179.7(2) . . . . ?
Co1 N1 C008 C5 0.6(3) . . . . ?
Co1 N2 C5 C6 178.71(19) . . . . ?
Co1 N2 C5 C008 -1.0(3) . . . . ?
N1 C1 C2 C3 0.2(5) . . . . ?
C2 C1 N1 Co1 -179.5(2) . . . . ?
C2 C1 N1 C008 -0.7(5) . . . . ?
C2 C3 C4 C008 -0.2(5) . . . . ?
N2 C5 C6 C7 2.5(4) . . . . ?
N2 C5 C008 N1 0.2(3) . . . . ?
N2 C5 C008 C4 -178.9(3) . . . . ?
C3 C4 C008 N1 -0.3(5) . . . . ?
C3 C4 C008 C5 178.8(3) . . . . ?
C5 N2 C5 C6 -1.29(19) 2_665 . . . ?
C5 N2 C5 C008 179.0(3) 2_665 . . . ?
C5 C6 C7 Cl1 178.79(18) . . . . ?
C5 C6 C7 C6 -1.21(18) . . . 2_665 ?
C6 C5 C008 N1 -179.5(3) . . . . ?
C6 C5 C008 C4 1.4(5) . . . . ?
C008 C5 C6 C7 -177.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.94(3)
2 0.06(3)

####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 2330713'
loop_
_audit_author_name
_audit_author_address
'Pradip Kumar Chakraborty' 'Indian Institute of Technology Kharagpur'
_audit_update_record             
;
2024-02-03 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_audit_creation_date             2024-01-31
_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         'C30 H20 Cl2 Co N6, 2(Cl O4)'
_chemical_formula_sum            'C30 H20 Cl4 Co N6 O8'
_chemical_formula_weight         793.25
_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 0.0033 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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   12.828(4)
_cell_length_b                   12.411(4)
_cell_length_c                   20.224(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.874(18)
_cell_angle_gamma                90
_cell_volume                     3189.4(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6421
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.6332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1080 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.8466.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1267
_diffrn_reflns_av_unetI/netI     0.1428
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            58721
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.300
_diffrn_reflns_theta_min         2.033
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Quest, APEX-3 PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.906
_reflns_number_gt                8029
_reflns_number_total             19056
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         0.421
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 2486 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         19056
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1714
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      0.924
_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)+(0.0580P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1660
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O3-O4
 2.4 with sigma of 0.04
3. Others
 Fixed Sof: O2A(0.5) O1A(0.5) O8A(0.5) O8B(0.5) O1B(0.5) O2B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C24(H24), C27(H27),
  C28(H28), C29(H29), C30(H30)
;
_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 0.47391(4) 0.28885(4) 0.50155(3) 0.02806(11) Uani 1 1 d . . . . .
Cl1 Cl 0.47443(15) 0.33254(19) 0.81772(6) 0.0758(5) Uani 1 1 d . . . . .
Cl2 Cl 0.43699(14) 0.24836(16) 0.18174(6) 0.0660(4) Uani 1 1 d . . . . .
N1 N 0.4154(3) 0.1397(3) 0.52424(18) 0.0348(8) Uani 1 1 d . . . . .
N2 N 0.4797(3) 0.3008(3) 0.59843(19) 0.0307(8) Uani 1 1 d . . . . .
N3 N 0.5411(3) 0.4406(3) 0.51903(18) 0.0352(8) Uani 1 1 d . . . . .
N4 N 0.3179(3) 0.3509(3) 0.46988(17) 0.0327(7) Uani 1 1 d . . . . .
N5 N 0.4636(3) 0.2803(3) 0.40311(19) 0.0315(8) Uani 1 1 d . . . . .
N6 N 0.6232(3) 0.2196(3) 0.48855(17) 0.0343(8) Uani 1 1 d . . . . .
C1 C 0.3865(4) 0.0596(5) 0.4803(3) 0.0479(12) Uani 1 1 d . . . . .
H1 H 0.392866 0.069920 0.435476 0.058 Uiso 1 1 calc R U . . .
C2 C 0.3471(5) -0.0388(5) 0.5006(3) 0.0587(15) Uani 1 1 d . . . . .
H2 H 0.326218 -0.092870 0.469802 0.070 Uiso 1 1 calc R U . . .
C3 C 0.3403(5) -0.0532(5) 0.5678(4) 0.0633(17) Uani 1 1 d . . . . .
H3 H 0.314395 -0.117519 0.582571 0.076 Uiso 1 1 calc R U . . .
C4 C 0.3718(5) 0.0275(4) 0.6127(3) 0.0506(13) Uani 1 1 d . . . . .
H4 H 0.368472 0.017463 0.657959 0.061 Uiso 1 1 calc R U . . .
C5 C 0.4085(4) 0.1237(4) 0.5902(2) 0.0354(9) Uani 1 1 d . . . . .
C6 C 0.4430(4) 0.2174(4) 0.6326(2) 0.0344(9) Uani 1 1 d . . . . .
C7 C 0.4406(4) 0.2255(5) 0.7015(2) 0.0438(13) Uani 1 1 d . . . . .
H7 H 0.414832 0.169789 0.725389 0.053 Uiso 1 1 calc R U . . .
C8 C 0.4782(5) 0.3196(5) 0.7324(2) 0.0452(12) Uani 1 1 d . . . . .
C9 C 0.5148(4) 0.4054(4) 0.6981(2) 0.0421(11) Uani 1 1 d . . . . .
H9 H 0.537711 0.468993 0.719652 0.050 Uiso 1 1 calc R U . . .
C10 C 0.5154(3) 0.3915(4) 0.6298(2) 0.0324(8) Uani 1 1 d . . . . .
C11 C 0.5520(3) 0.4723(4) 0.5842(2) 0.0321(8) Uani 1 1 d . . . . .
C12 C 0.5924(5) 0.5730(5) 0.6044(3) 0.0520(13) Uani 1 1 d . . . . .
H12 H 0.598029 0.593592 0.648972 0.062 Uiso 1 1 calc R U . . .
C13 C 0.6243(5) 0.6425(5) 0.5569(3) 0.0554(15) Uani 1 1 d . . . . .
H13 H 0.651794 0.709935 0.569492 0.067 Uiso 1 1 calc R U . . .
C14 C 0.6149(5) 0.6108(5) 0.4912(3) 0.0549(14) Uani 1 1 d . . . . .
H14 H 0.635526 0.656382 0.458870 0.066 Uiso 1 1 calc R U . . .
C15 C 0.5739(4) 0.5086(4) 0.4738(3) 0.0436(11) Uani 1 1 d . . . . .
H15 H 0.568893 0.486619 0.429563 0.052 Uiso 1 1 calc R U . . .
C16 C 0.2456(4) 0.3841(4) 0.5078(2) 0.0381(10) Uani 1 1 d . . . . .
H16 H 0.264643 0.387284 0.553765 0.046 Uiso 1 1 calc R U . . .
C17 C 0.1448(4) 0.4135(4) 0.4817(3) 0.0478(12) Uani 1 1 d . . . . .
H17 H 0.096940 0.435120 0.509752 0.057 Uiso 1 1 calc R U . . .
C18 C 0.1159(4) 0.4106(5) 0.4142(3) 0.0491(13) Uani 1 1 d . . . . .
H18 H 0.048342 0.430546 0.395585 0.059 Uiso 1 1 calc R U . . .
C19 C 0.1896(4) 0.3771(5) 0.3734(3) 0.0481(12) Uani 1 1 d . . . . .
H19 H 0.171827 0.374150 0.327279 0.058 Uiso 1 1 calc R U . . .
C20 C 0.2890(3) 0.3486(4) 0.4029(2) 0.0342(9) Uani 1 1 d . . . . .
C21 C 0.3735(4) 0.3096(4) 0.3647(2) 0.0337(9) Uani 1 1 d . . . . .
C22 C 0.3634(4) 0.3015(4) 0.2952(2) 0.0428(11) Uani 1 1 d . . . . .
H22 H 0.301683 0.322203 0.268651 0.051 Uiso 1 1 calc R U . . .
C23 C 0.4473(5) 0.2621(5) 0.2672(2) 0.0414(11) Uani 1 1 d . . . . .
C24 C 0.5401(4) 0.2317(4) 0.3062(2) 0.0404(11) Uani 1 1 d . . . . .
H24 H 0.596680 0.205238 0.286858 0.048 Uiso 1 1 calc R U . . .
C25 C 0.5459(4) 0.2419(4) 0.3750(2) 0.0334(9) Uani 1 1 d . . . . .
C26 C 0.6386(3) 0.2109(4) 0.4233(2) 0.0329(8) Uani 1 1 d . . . . .
C27 C 0.7336(4) 0.1771(5) 0.4051(2) 0.0450(12) Uani 1 1 d . . . . .
H27 H 0.743033 0.174016 0.360390 0.054 Uiso 1 1 calc R U . . .
C28 C 0.8142(4) 0.1478(5) 0.4545(3) 0.0532(15) Uani 1 1 d . . . . .
H28 H 0.878567 0.125508 0.443061 0.064 Uiso 1 1 calc R U . . .
C29 C 0.7987(4) 0.1519(5) 0.5212(3) 0.0455(12) Uani 1 1 d . . . . .
H29 H 0.851311 0.130863 0.555036 0.055 Uiso 1 1 calc R U . . .
C30 C 0.7021(4) 0.1885(4) 0.5357(2) 0.0396(10) Uani 1 1 d . . . . .
H30 H 0.691154 0.191603 0.580159 0.047 Uiso 1 1 calc R U . . .
Cl3 Cl 0.76440(14) 0.48488(18) 0.30391(8) 0.0677(5) Uani 1 1 d . . . . .
O2A O 0.8710(12) 0.4842(17) 0.3189(11) 0.100(6) Uani 0.5 1 d . . P A 1
O1A O 0.7322(9) 0.5766(11) 0.3404(5) 0.087(3) Uani 0.5 1 d . . P A 1
O3 O 0.7205(9) 0.4108(12) 0.2592(6) 0.213(6) Uani 1 1 d D . . . .
O4 O 0.7599(9) 0.5560(11) 0.2516(7) 0.229(6) Uani 1 1 d D . . . .
Cl4 Cl 0.69688(14) -0.02376(15) 0.68657(7) 0.0616(4) Uani 1 1 d . . . . .
O5 O 0.7903(5) 0.0074(5) 0.6616(3) 0.098(2) Uani 1 1 d . . . . .
O6 O 0.7189(9) -0.0583(9) 0.7525(3) 0.170(4) Uani 1 1 d . . . . .
O7 O 0.6450(8) 0.0801(9) 0.6916(4) 0.162(4) Uani 1 1 d . . . . .
O8A O 0.6755(19) -0.1232(16) 0.6605(9) 0.153(10) Uani 0.5 1 d . . P B -1
O8B O 0.6215(11) -0.063(2) 0.6345(8) 0.134(10) Uani 0.5 1 d . . P B 1
O1B O 0.6984(13) 0.4622(19) 0.3478(8) 0.156(7) Uani 0.5 1 d . . P A -1
O2B O 0.855(2) 0.4284(19) 0.3376(11) 0.157(13) Uani 0.5 1 d . . P A -1


_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 2.072(4) . ?
Co1 N2 1.956(4) . ?
Co1 N3 2.081(4) . ?
Co1 N4 2.159(4) . ?
Co1 N5 1.980(4) . ?
Co1 N6 2.148(4) . ?
Cl1 C8 1.741(4) . ?
Cl2 C23 1.724(4) . ?
N1 C1 1.351(6) . ?
N1 C5 1.362(5) . ?
N2 C6 1.364(6) . ?
N2 C10 1.341(6) . ?
N3 C11 1.364(5) . ?
N3 C15 1.352(6) . ?
N4 C16 1.345(5) . ?
N4 C20 1.354(5) . ?
N5 C21 1.351(6) . ?
N5 C25 1.353(6) . ?
N6 C26 1.365(5) . ?
N6 C30 1.348(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.405(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(7) . ?
C5 C6 1.476(7) . ?
C6 C7 1.402(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(8) . ?
C8 C9 1.386(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(6) . ?
C10 C11 1.482(6) . ?
C11 C12 1.393(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.394(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.399(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.377(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.365(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.401(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(7) . ?
C20 C21 1.496(6) . ?
C21 C22 1.397(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.372(7) . ?
C23 C24 1.387(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.388(6) . ?
C25 C26 1.483(7) . ?
C26 C27 1.386(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.393(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(7) . ?
C30 H30 0.9300 . ?
Cl3 O2A 1.360(15) . ?
Cl3 O1A 1.447(10) . ?
Cl3 O3 1.358(10) . ?
Cl3 O4 1.372(11) . ?
Cl3 O1B 1.338(11) . ?
Cl3 O2B 1.443(19) . ?
O2A O2B 0.83(3) . ?
O1A O1B 1.50(2) . ?
Cl4 O5 1.417(5) . ?
Cl4 O6 1.393(7) . ?
Cl4 O7 1.461(9) . ?
Cl4 O8A 1.355(16) . ?
Cl4 O8B 1.415(14) . ?
O8A O8B 1.10(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 157.63(14) . . ?
N1 Co1 N4 92.01(15) . . ?
N1 Co1 N6 91.49(15) . . ?
N2 Co1 N1 79.13(16) . . ?
N2 Co1 N3 78.63(16) . . ?
N2 Co1 N4 100.16(15) . . ?
N2 Co1 N5 177.91(19) . . ?
N2 Co1 N6 103.94(15) . . ?
N3 Co1 N4 94.20(15) . . ?
N3 Co1 N6 91.55(15) . . ?
N5 Co1 N1 101.46(15) . . ?
N5 Co1 N3 100.85(15) . . ?
N5 Co1 N4 77.84(16) . . ?
N5 Co1 N6 78.08(16) . . ?
N6 Co1 N4 155.88(13) . . ?
C1 N1 Co1 125.9(3) . . ?
C1 N1 C5 119.2(4) . . ?
C5 N1 Co1 114.9(3) . . ?
C6 N2 Co1 118.7(3) . . ?
C10 N2 Co1 120.1(3) . . ?
C10 N2 C6 121.1(4) . . ?
C11 N3 Co1 114.2(3) . . ?
C15 N3 Co1 127.6(3) . . ?
C15 N3 C11 118.2(4) . . ?
C16 N4 Co1 128.6(3) . . ?
C16 N4 C20 117.4(4) . . ?
C20 N4 Co1 113.8(3) . . ?
C21 N5 Co1 119.9(3) . . ?
C25 N5 Co1 119.6(3) . . ?
C25 N5 C21 120.5(4) . . ?
C26 N6 Co1 113.5(3) . . ?
C30 N6 Co1 128.6(3) . . ?
C30 N6 C26 117.8(4) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.6(5) . . ?
C2 C1 H1 119.2 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(5) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(5) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.3(5) . . ?
N1 C5 C6 113.5(4) . . ?
C4 C5 C6 125.2(4) . . ?
N2 C6 C5 113.6(4) . . ?
N2 C6 C7 120.3(5) . . ?
C7 C6 C5 126.0(4) . . ?
C6 C7 H7 121.4 . . ?
C8 C7 C6 117.2(5) . . ?
C8 C7 H7 121.4 . . ?
C7 C8 Cl1 118.1(4) . . ?
C7 C8 C9 123.0(4) . . ?
C9 C8 Cl1 118.8(4) . . ?
C8 C9 H9 121.7 . . ?
C8 C9 C10 116.7(4) . . ?
C10 C9 H9 121.7 . . ?
N2 C10 C9 121.7(4) . . ?
N2 C10 C11 112.9(4) . . ?
C9 C10 C11 125.4(4) . . ?
N3 C11 C10 114.1(4) . . ?
N3 C11 C12 121.8(4) . . ?
C12 C11 C10 124.1(4) . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(5) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(6) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.8(5) . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 122.5(5) . . ?
N3 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
N4 C16 H16 118.4 . . ?
N4 C16 C17 123.2(5) . . ?
C17 C16 H16 118.4 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.1(5) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.0(5) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.7(5) . . ?
C20 C19 H19 120.7 . . ?
N4 C20 C19 122.5(4) . . ?
N4 C20 C21 113.9(4) . . ?
C19 C20 C21 123.5(4) . . ?
N5 C21 C20 114.4(4) . . ?
N5 C21 C22 120.9(4) . . ?
C22 C21 C20 124.7(4) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 C21 118.0(5) . . ?
C23 C22 H22 121.0 . . ?
C22 C23 Cl2 119.4(4) . . ?
C22 C23 C24 121.6(4) . . ?
C24 C23 Cl2 119.0(4) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 C23 117.9(5) . . ?
C25 C24 H24 121.0 . . ?
N5 C25 C24 121.1(5) . . ?
N5 C25 C26 114.5(4) . . ?
C24 C25 C26 124.4(4) . . ?
N6 C26 C25 114.1(4) . . ?
N6 C26 C27 122.0(4) . . ?
C27 C26 C25 123.9(4) . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.0(4) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.9(5) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 121.1 . . ?
C30 C29 C28 117.8(5) . . ?
C30 C29 H29 121.1 . . ?
N6 C30 C29 123.4(4) . . ?
N6 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
O2A Cl3 O1A 103.9(11) . . ?
O2A Cl3 O3 117.2(11) . . ?
O2A Cl3 O4 96.4(10) . . ?
O2A Cl3 O2B 34.3(14) . . ?
O1A Cl3 O2B 114.1(10) . . ?
O3 Cl3 O1A 138.7(7) . . ?
O3 Cl3 O4 87.3(8) . . ?
O3 Cl3 O2B 102.6(11) . . ?
O4 Cl3 O1A 84.4(9) . . ?
O4 Cl3 O2B 128.5(13) . . ?
O1B Cl3 O2A 124.0(11) . . ?
O1B Cl3 O1A 64.9(10) . . ?
O1B Cl3 O3 93.3(12) . . ?
O1B Cl3 O4 133.0(10) . . ?
O1B Cl3 O2B 97.2(14) . . ?
O2B O2A Cl3 78(2) . . ?
Cl3 O1A O1B 54.0(7) . . ?
O5 Cl4 O7 101.5(5) . . ?
O6 Cl4 O5 110.8(5) . . ?
O6 Cl4 O7 103.8(6) . . ?
O6 Cl4 O8B 129.4(10) . . ?
O8A Cl4 O5 104.2(9) . . ?
O8A Cl4 O6 95.6(10) . . ?
O8A Cl4 O7 139.5(12) . . ?
O8A Cl4 O8B 46.7(13) . . ?
O8B Cl4 O5 110.7(7) . . ?
O8B Cl4 O7 94.9(11) . . ?
O8B O8A Cl4 69.5(16) . . ?
O8A O8B Cl4 63.8(11) . . ?
Cl3 O1B O1A 61.1(8) . . ?
O2A O2B Cl3 67.4(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 -179.7(4) . . . . ?
Co1 N1 C5 C4 -179.4(4) . . . . ?
Co1 N1 C5 C6 0.9(5) . . . . ?
Co1 N2 C6 C5 3.6(5) . . . . ?
Co1 N2 C6 C7 -176.6(4) . . . . ?
Co1 N2 C10 C9 176.1(3) . . . . ?
Co1 N2 C10 C11 -2.8(5) . . . . ?
Co1 N3 C11 C10 1.0(5) . . . . ?
Co1 N3 C11 C12 -177.9(4) . . . . ?
Co1 N3 C15 C14 177.8(4) . . . . ?
Co1 N4 C16 C17 -174.1(4) . . . . ?
Co1 N4 C20 C19 175.0(4) . . . . ?
Co1 N4 C20 C21 -3.4(5) . . . . ?
Co1 N5 C21 C20 1.1(5) . . . . ?
Co1 N5 C21 C22 -178.3(4) . . . . ?
Co1 N5 C25 C24 178.0(4) . . . . ?
Co1 N5 C25 C26 -0.9(5) . . . . ?
Co1 N6 C26 C25 -5.1(5) . . . . ?
Co1 N6 C26 C27 174.2(4) . . . . ?
Co1 N6 C30 C29 -175.0(4) . . . . ?
Cl1 C8 C9 C10 -179.5(4) . . . . ?
Cl2 C23 C24 C25 -179.0(4) . . . . ?
N1 C1 C2 C3 -1.3(9) . . . . ?
N1 C5 C6 N2 -2.8(6) . . . . ?
N1 C5 C6 C7 177.3(5) . . . . ?
N2 C6 C7 C8 -1.0(7) . . . . ?
N2 C10 C11 N3 1.0(5) . . . . ?
N2 C10 C11 C12 179.8(5) . . . . ?
N3 C11 C12 C13 -1.2(8) . . . . ?
N4 C16 C17 C18 -0.8(8) . . . . ?
N4 C20 C21 N5 1.7(6) . . . . ?
N4 C20 C21 C22 -179.0(4) . . . . ?
N5 C21 C22 C23 0.6(7) . . . . ?
N5 C25 C26 N6 4.1(6) . . . . ?
N5 C25 C26 C27 -175.2(5) . . . . ?
N6 C26 C27 C28 2.1(8) . . . . ?
C1 N1 C5 C4 -0.5(7) . . . . ?
C1 N1 C5 C6 179.7(4) . . . . ?
C1 C2 C3 C4 -0.1(10) . . . . ?
C2 C3 C4 C5 1.2(10) . . . . ?
C3 C4 C5 N1 -0.8(8) . . . . ?
C3 C4 C5 C6 178.8(5) . . . . ?
C4 C5 C6 N2 177.5(5) . . . . ?
C4 C5 C6 C7 -2.4(8) . . . . ?
C5 N1 C1 C2 1.6(8) . . . . ?
C5 C6 C7 C8 178.9(5) . . . . ?
C6 N2 C10 C9 -1.3(7) . . . . ?
C6 N2 C10 C11 179.9(4) . . . . ?
C6 C7 C8 Cl1 179.1(4) . . . . ?
C6 C7 C8 C9 1.7(9) . . . . ?
C7 C8 C9 C10 -2.1(8) . . . . ?
C8 C9 C10 N2 1.8(7) . . . . ?
C8 C9 C10 C11 -179.5(5) . . . . ?
C9 C10 C11 N3 -177.8(4) . . . . ?
C9 C10 C11 C12 1.1(7) . . . . ?
C10 N2 C6 C5 -179.1(4) . . . . ?
C10 N2 C6 C7 0.8(7) . . . . ?
C10 C11 C12 C13 -179.9(5) . . . . ?
C11 N3 C15 C14 -2.1(7) . . . . ?
C11 C12 C13 C14 0.3(9) . . . . ?
C12 C13 C14 C15 -0.4(9) . . . . ?
C13 C14 C15 N3 1.3(8) . . . . ?
C15 N3 C11 C10 -179.1(4) . . . . ?
C15 N3 C11 C12 2.0(7) . . . . ?
C16 N4 C20 C19 -0.9(7) . . . . ?
C16 N4 C20 C21 -179.3(4) . . . . ?
C16 C17 C18 C19 0.4(8) . . . . ?
C17 C18 C19 C20 -0.2(9) . . . . ?
C18 C19 C20 N4 0.5(8) . . . . ?
C18 C19 C20 C21 178.8(5) . . . . ?
C19 C20 C21 N5 -176.6(5) . . . . ?
C19 C20 C21 C22 2.6(8) . . . . ?
C20 N4 C16 C17 1.1(7) . . . . ?
C20 C21 C22 C23 -178.7(5) . . . . ?
C21 N5 C25 C24 0.1(7) . . . . ?
C21 N5 C25 C26 -178.8(4) . . . . ?
C21 C22 C23 Cl2 178.7(4) . . . . ?
C21 C22 C23 C24 -0.5(8) . . . . ?
C22 C23 C24 C25 0.2(8) . . . . ?
C23 C24 C25 N5 0.0(8) . . . . ?
C23 C24 C25 C26 178.8(5) . . . . ?
C24 C25 C26 N6 -174.8(5) . . . . ?
C24 C25 C26 C27 5.9(8) . . . . ?
C25 N5 C21 C20 178.9(4) . . . . ?
C25 N5 C21 C22 -0.4(7) . . . . ?
C25 C26 C27 C28 -178.6(5) . . . . ?
C26 N6 C30 C29 2.4(7) . . . . ?
C26 C27 C28 C29 0.5(9) . . . . ?
C27 C28 C29 C30 -1.6(9) . . . . ?
C28 C29 C30 N6 0.2(8) . . . . ?
C30 N6 C26 C25 177.1(4) . . . . ?
C30 N6 C26 C27 -3.6(7) . . . . ?
O2A Cl3 O1A O1B -121.4(12) . . . . ?
O2A Cl3 O1B O1A 90.2(14) . . . . ?
O1A Cl3 O2A O2B 113(3) . . . . ?
O1A Cl3 O2B O2A -79(3) . . . . ?
O3 Cl3 O2A O2B -71(3) . . . . ?
O3 Cl3 O1A O1B 64.0(16) . . . . ?
O3 Cl3 O1B O1A -143.5(8) . . . . ?
O3 Cl3 O2B O2A 120(3) . . . . ?
O4 Cl3 O2A O2B -162(3) . . . . ?
O4 Cl3 O1A O1B 143.4(10) . . . . ?
O4 Cl3 O1B O1A -54.2(16) . . . . ?
O4 Cl3 O2B O2A 24(3) . . . . ?
O5 Cl4 O8A O8B -105.2(15) . . . . ?
O5 Cl4 O8B O8A 90.2(16) . . . . ?
O6 Cl4 O8A O8B 141.6(15) . . . . ?
O6 Cl4 O8B O8A -53.1(19) . . . . ?
O7 Cl4 O8A O8B 23(2) . . . . ?
O7 Cl4 O8B O8A -165.4(15) . . . . ?
O1B Cl3 O2A O2B 44(3) . . . . ?
O1B Cl3 O2B O2A -145(3) . . . . ?
O2B Cl3 O1A O1B -86.6(17) . . . . ?
O2B Cl3 O1B O1A 113.3(11) . . . . ?

_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_3a
_database_code_depnum_ccdc_archive 'CCDC 2330716'
loop_
_audit_author_name
_audit_author_address
'Pradip Kumar Chakraborty' 'Indian Institute of Technology Kharagpur'
_audit_update_record             
;
2024-02-03 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-24
_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         'C30 H20 Cl2 Co N6, 2(F6 P)'
_chemical_formula_sum            'C30 H20 Cl2 Co F12 N6 P2'
_chemical_formula_weight         884.29
_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 0.0033 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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   8.9233(2)
_cell_length_b                   8.9233(2)
_cell_length_c                   20.1704(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1606.07(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.574
_cell_measurement_theta_min      2.496
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1150 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.9004.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.19
_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  0.0693
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            85917
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.359
_diffrn_reflns_theta_min         2.019
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest, APEX-3 PHOTON II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4247
_reflns_number_total             5079
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         0.344
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.013(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         5079
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.018
_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)+(0.0361P)²+0.0849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0705
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.987(14)
 0.013(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C1(H1), C4(H4), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_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
Co1 Co 0.500000 0.500000 0.500000 0.01415(5) Uani 1 4 d S T P . .
P1 P 0.500000 1.000000 0.80095(2) 0.01801(7) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.500000 0.81514(2) 0.02501(8) Uani 1 2 d S T P . .
F2 F 0.36276(10) 0.88324(10) 0.80132(6) 0.02715(19) Uani 1 1 d . . . . .
F1 F 0.58310(12) 0.90358(12) 0.85722(5) 0.0287(2) Uani 1 1 d . . . . .
F3 F 0.58298(12) 0.90423(14) 0.74476(5) 0.0326(2) Uani 1 1 d . . . . .
N1 N 0.40655(12) 0.71125(12) 0.51830(6) 0.01578(16) Uani 1 1 d . . . . .
N2 N 0.500000 0.500000 0.59414(6) 0.01412(18) Uani 1 2 d S T P . .
C5 C 0.39021(13) 0.73976(12) 0.58402(6) 0.01454(17) Uani 1 1 d . . . . .
C6 C 0.44252(13) 0.61806(13) 0.62738(6) 0.01470(17) Uani 1 1 d . . . . .
C8 C 0.500000 0.500000 0.72983(7) 0.0168(2) Uani 1 2 d S T P . .
C7 C 0.43694(14) 0.62035(14) 0.69617(6) 0.01715(18) Uani 1 1 d . . . . .
H7 H 0.391682 0.701207 0.719366 0.021 Uiso 1 1 calc R U . . .
C3 C 0.28806(16) 0.98203(15) 0.56212(8) 0.0235(2) Uani 1 1 d . . . . .
H3 H 0.246989 1.074422 0.576874 0.028 Uiso 1 1 calc R U . . .
C1 C 0.36523(14) 0.81735(17) 0.47491(7) 0.0202(2) Uani 1 1 d . . . . .
H1 H 0.377467 0.798592 0.428863 0.024 Uiso 1 1 calc R U . . .
C4 C 0.33166(16) 0.87381(14) 0.60760(7) 0.0199(2) Uani 1 1 d . . . . .
H4 H 0.321685 0.891008 0.653867 0.024 Uiso 1 1 calc R U . . .
C2 C 0.30504(16) 0.95397(16) 0.49492(8) 0.0237(2) Uani 1 1 d . . . . .
H2 H 0.276070 1.026812 0.463054 0.028 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 N1 2.0941(11) . ?
Co1 N1 2.0941(11) 3_566 ?
Co1 N1 2.0941(11) 4_656 ?
Co1 N1 2.0941(11) 2_665 ?
Co1 N2 1.8988(13) 3_566 ?
Co1 N2 1.8989(13) . ?
P1 F2 1.6079(9) 2_675 ?
P1 F2 1.6079(9) . ?
P1 F1 1.6057(11) 2_675 ?
P1 F1 1.6056(11) . ?
P1 F3 1.6011(11) 2_675 ?
P1 F3 1.6011(11) . ?
Cl1 C8 1.7207(15) . ?
N1 C5 1.3576(16) . ?
N1 C1 1.3411(18) . ?
N2 C6 1.3500(13) 2_665 ?
N2 C6 1.3500(13) . ?
C5 C6 1.4704(17) . ?
C5 C4 1.3892(17) . ?
C6 C7 1.3885(18) . ?
C8 C7 1.3895(14) 2_665 ?
C8 C7 1.3895(14) . ?
C7 H7 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.3876(19) . ?
C3 C2 1.387(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.392(2) . ?
C4 H4 0.9500 . ?
C2 H2 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
N1 Co1 N1 91.782(11) . 4_656 ?
N1 Co1 N1 159.69(6) 4_656 3_566 ?
N1 Co1 N1 91.781(11) . 3_566 ?
N1 Co1 N1 159.69(6) . 2_665 ?
N1 Co1 N1 91.782(11) 3_566 2_665 ?
N1 Co1 N1 91.782(11) 4_656 2_665 ?
N2 Co1 N1 79.84(3) 3_566 4_656 ?
N2 Co1 N1 79.85(3) . . ?
N2 Co1 N1 100.16(3) 3_566 2_665 ?
N2 Co1 N1 100.16(3) . 4_656 ?
N2 Co1 N1 100.15(3) 3_566 . ?
N2 Co1 N1 79.84(3) 3_566 3_566 ?
N2 Co1 N1 100.16(3) . 3_566 ?
N2 Co1 N1 79.84(3) . 2_665 ?
N2 Co1 N2 180.0 3_566 . ?
F2 P1 F2 179.48(9) 2_675 . ?
F1 P1 F2 89.56(6) 2_675 . ?
F1 P1 F2 89.55(6) . 2_675 ?
F1 P1 F2 90.07(6) . . ?
F1 P1 F2 90.07(6) 2_675 2_675 ?
F1 P1 F1 90.04(8) . 2_675 ?
F3 P1 F2 90.55(6) . . ?
F3 P1 F2 89.82(6) 2_675 . ?
F3 P1 F2 90.55(6) 2_675 2_675 ?
F3 P1 F2 89.82(6) . 2_675 ?
F3 P1 F1 90.05(6) 2_675 2_675 ?
F3 P1 F1 179.86(7) . 2_675 ?
F3 P1 F1 90.05(6) . . ?
F3 P1 F1 179.86(7) 2_675 . ?
F3 P1 F3 89.86(10) . 2_675 ?
C5 N1 Co1 112.56(8) . . ?
C1 N1 Co1 129.04(10) . . ?
C1 N1 C5 118.39(11) . . ?
C6 N2 Co1 119.78(7) 2_665 . ?
C6 N2 Co1 119.78(7) . . ?
C6 N2 C6 120.44(14) 2_665 . ?
N1 C5 C6 114.10(10) . . ?
N1 C5 C4 122.41(11) . . ?
C4 C5 C6 123.48(12) . . ?
N2 C6 C5 113.67(11) . . ?
N2 C6 C7 121.43(11) . . ?
C7 C6 C5 124.90(11) . . ?
C7 C8 Cl1 119.24(7) . . ?
C7 C8 Cl1 119.25(7) 2_665 . ?
C7 C8 C7 121.51(14) 2_665 . ?
C6 C7 C8 117.53(11) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 H7 121.2 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.33(12) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.35(13) . . ?
C2 C1 H1 118.8 . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.58(13) . . ?
C3 C4 H4 120.7 . . ?
C3 C2 C1 118.93(13) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?

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 N1 C5 C6 0.57(13) . . . . ?
Co1 N1 C5 C4 179.42(10) . . . . ?
Co1 N1 C1 C2 -179.55(10) . . . . ?
Co1 N2 C6 C5 -2.37(11) . . . . ?
Co1 N2 C6 C7 178.27(9) . . . . ?
Cl1 C8 C7 C6 178.39(8) . . . . ?
N1 Co1 N2 C6 -87.90(6) 3_566 . . 2_665 ?
N1 Co1 N2 C6 2.10(6) . . . . ?
N1 Co1 N2 C6 2.10(6) 2_665 . . 2_665 ?
N1 Co1 N2 C6 -87.90(6) 4_656 . . . ?
N1 Co1 N2 C6 -177.90(6) . . . 2_665 ?
N1 Co1 N2 C6 92.10(6) 4_656 . . 2_665 ?
N1 Co1 N2 C6 -177.90(6) 2_665 . . . ?
N1 Co1 N2 C6 92.09(6) 3_566 . . . ?
N1 C5 C6 N2 1.01(14) . . . . ?
N1 C5 C6 C7 -179.65(12) . . . . ?
N1 C5 C4 C3 0.2(2) . . . . ?
N1 C1 C2 C3 0.5(2) . . . . ?
N2 C6 C7 C8 3.34(16) . . . . ?
C5 N1 C1 C2 -0.74(19) . . . . ?
C5 C6 C7 C8 -175.95(10) . . . . ?
C6 N2 C6 C5 177.63(11) 2_665 . . . ?
C6 N2 C6 C7 -1.73(9) 2_665 . . . ?
C6 C5 C4 C3 178.91(12) . . . . ?
C7 C8 C7 C6 -1.61(8) 2_665 . . . ?
C1 N1 C5 C6 -178.43(11) . . . . ?
C1 N1 C5 C4 0.42(19) . . . . ?
C4 C5 C6 N2 -177.82(11) . . . . ?
C4 C5 C6 C7 1.5(2) . . . . ?
C4 C3 C2 C1 0.2(2) . . . . ?
C2 C3 C4 C5 -0.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.987(14)
2 0.013(14)

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2330714'
loop_
_audit_author_name
_audit_author_address
'Pradip Kumar Chakraborty' 'Indian Institute of Technology Kharagpur'
_audit_update_record             
;
2024-02-03 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-24
_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         'C30 H20 Cl2 Co N6, 2(B F4)'
_chemical_formula_sum            'C30 H20 B2 Cl2 Co F8 N6'
_chemical_formula_weight         767.97
_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 0.0033 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

_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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   12.6907(4)
_cell_length_b                   12.1730(4)
_cell_length_c                   19.6560(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.327(2)
_cell_angle_gamma                90
_cell_volume                     3004.52(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0743 before and 0.0439 after correction.
The Ratio of minimum to maximum transmission is 0.9355.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            71314
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.147
_diffrn_reflns_theta_min         2.330
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest, APEX-3 PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.915
_reflns_number_gt                6276
_reflns_number_total             6382
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         1.056
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.422(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6382
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.058
_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)+(0.0428P)²+11.2143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0928
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.578(18)
 0.422(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(F7A) = Uanis(F8A) = Uanis(F8B) = Uanis(F7B) = Uanis(F5) = Uanis(F6)
4. Others
 Sof(F8A)=Sof(F7B)=1-FVAR(1)
 Sof(F8B)=Sof(F7A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C30(H30), C24(H24), C3(H3), C1(H1), C18(H18), C19(H19),
 C29(H29), C17(H17), C12(H12), C28(H28), C16(H16), C4(H4), C9(H9), C2(H2),
 C7(H7), C13(H13), C27(H27), C22(H22)
;
_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 0.51272(4) 0.28855(4) 0.49679(3) 0.01049(13) Uani 1 1 d . . . . .
Cl02 Cl 0.55090(9) 0.24678(10) 0.82360(5) 0.0213(2) Uani 1 1 d . . . . .
Cl03 Cl 0.51581(10) 0.32164(11) 0.17637(5) 0.0256(3) Uani 1 1 d . . . . .
F2 F 0.6911(2) 0.5019(3) 0.33703(15) 0.0263(6) Uani 1 1 d . . . . .
F1 F 0.8381(3) 0.5807(3) 0.30595(17) 0.0371(8) Uani 1 1 d . . . . .
F4 F 0.7642(3) 0.4334(3) 0.24668(17) 0.0411(9) Uani 1 1 d . . . . .
N2 N 0.5076(3) 0.2956(3) 0.4013(2) 0.0131(8) Uani 1 1 d . . . . .
N6 N 0.6715(3) 0.3532(3) 0.52898(18) 0.0132(7) Uani 1 1 d . . . . .
N1 N 0.4455(3) 0.4366(3) 0.48101(18) 0.0129(7) Uani 1 1 d . . . . .
F3 F 0.8479(3) 0.4112(4) 0.35615(19) 0.0504(11) Uani 1 1 d . . . . .
F6 F 0.1243(3) 0.4675(4) 0.6790(2) 0.0537(7) Uani 1 1 d . . . . .
N4 N 0.3615(3) 0.2153(3) 0.50794(18) 0.0136(7) Uani 1 1 d . . . . .
N5 N 0.5221(3) 0.2818(3) 0.5957(2) 0.0121(8) Uani 1 1 d . . . . .
F5 F 0.2287(3) 0.5580(4) 0.7655(2) 0.0537(7) Uani 1 1 d . . . . .
F8B F 0.2772(8) 0.5441(10) 0.6577(5) 0.0537(7) Uani 0.460(8) 1 d . . P A 1
N3 N 0.5727(3) 0.1406(3) 0.48150(19) 0.0139(7) Uani 1 1 d . . . . .
C26 C 0.6990(3) 0.3512(3) 0.5978(2) 0.0130(8) Uani 1 1 d . . . . .
C11 C 0.5804(3) 0.1187(3) 0.4144(2) 0.0147(8) Uani 1 1 d . . . . .
C15 C 0.6023(3) 0.0637(4) 0.5285(2) 0.0167(9) Uani 1 1 d . . . . .
H15 H 0.597380 0.079187 0.575335 0.020 Uiso 1 1 calc R U . . .
C23 C 0.5401(4) 0.2617(4) 0.7358(2) 0.0165(9) Uani 1 1 d . . . . .
C25 C 0.6139(3) 0.3125(3) 0.6364(2) 0.0126(8) Uani 1 1 d . . . . .
C5 C 0.4332(3) 0.4691(3) 0.4140(2) 0.0131(8) Uani 1 1 d . . . . .
C21 C 0.4404(4) 0.2418(4) 0.6245(2) 0.0145(8) Uani 1 1 d . . . . .
C14 C 0.6402(4) -0.0386(4) 0.5116(3) 0.0214(10) Uani 1 1 d . . . . .
H14 H 0.660581 -0.092181 0.546153 0.026 Uiso 1 1 calc R U . . .
C30 C 0.7440(4) 0.3852(4) 0.4900(2) 0.0160(8) Uani 1 1 d . . . . .
H30 H 0.724047 0.387872 0.441529 0.019 Uiso 1 1 calc R U . . .
C24 C 0.6252(4) 0.3039(4) 0.7072(2) 0.0155(8) Uani 1 1 d . . . . .
H24 H 0.688959 0.326073 0.735264 0.019 Uiso 1 1 calc R U . . .
C6 C 0.4707(3) 0.3871(4) 0.3674(2) 0.0131(8) Uani 1 1 d . . . . .
C10 C 0.5457(4) 0.2106(4) 0.3676(2) 0.0142(9) Uani 1 1 d . . . . .
C3 C 0.3593(4) 0.6411(4) 0.4413(3) 0.0216(10) Uani 1 1 d . . . . .
H3 H 0.331467 0.711615 0.428019 0.026 Uiso 1 1 calc R U . . .
C1 C 0.4123(3) 0.5051(4) 0.5272(2) 0.0152(8) Uani 1 1 d . . . . .
H1 H 0.418206 0.482082 0.573804 0.018 Uiso 1 1 calc R U . . .
C18 C 0.1702(4) 0.1404(4) 0.5432(2) 0.0182(9) Uani 1 1 d . . . . .
H18 H 0.103522 0.117185 0.554757 0.022 Uiso 1 1 calc R U . . .
C19 C 0.2515(4) 0.1734(4) 0.5946(2) 0.0161(8) Uani 1 1 d . . . . .
H19 H 0.242168 0.171425 0.641704 0.019 Uiso 1 1 calc R U . . .
C29 C 0.8473(4) 0.4146(4) 0.5175(2) 0.0166(9) Uani 1 1 d . . . . .
H29 H 0.897535 0.435608 0.488478 0.020 Uiso 1 1 calc R U . . .
C17 C 0.1871(3) 0.1416(4) 0.4756(2) 0.0157(9) Uani 1 1 d . . . . .
H17 H 0.133678 0.115931 0.440301 0.019 Uiso 1 1 calc R U . . .
C12 C 0.6165(4) 0.0188(4) 0.3933(2) 0.0206(9) Uani 1 1 d . . . . .
H12 H 0.619925 0.004592 0.346154 0.025 Uiso 1 1 calc R U . . .
C28 C 0.8748(4) 0.4125(4) 0.5883(2) 0.0189(9) Uani 1 1 d . . . . .
H28 H 0.944637 0.432935 0.608528 0.023 Uiso 1 1 calc R U . . .
C16 C 0.2836(4) 0.1810(3) 0.4598(2) 0.0147(8) Uani 1 1 d . . . . .
H16 H 0.294352 0.183484 0.412961 0.018 Uiso 1 1 calc R U . . .
C4 C 0.3902(4) 0.5698(4) 0.3926(2) 0.0189(9) Uani 1 1 d . . . . .
H4 H 0.381814 0.589844 0.345443 0.023 Uiso 1 1 calc R U . . .
C9 C 0.5489(4) 0.2154(4) 0.2979(2) 0.0175(10) Uani 1 1 d . . . . .
H9 H 0.575274 0.155962 0.274001 0.021 Uiso 1 1 calc R U . . .
C2 C 0.3696(4) 0.6083(4) 0.5096(3) 0.0204(9) Uani 1 1 d . . . . .
H2 H 0.347924 0.655359 0.543550 0.024 Uiso 1 1 calc R U . . .
C7 C 0.4717(4) 0.3989(4) 0.2972(2) 0.0167(8) Uani 1 1 d . . . . .
H7 H 0.446227 0.463531 0.273209 0.020 Uiso 1 1 calc R U . . .
C13 C 0.6475(4) -0.0602(4) 0.4434(3) 0.0226(10) Uani 1 1 d . . . . .
H13 H 0.673814 -0.129215 0.430759 0.027 Uiso 1 1 calc R U . . .
C27 C 0.8004(3) 0.3806(4) 0.6296(2) 0.0170(8) Uani 1 1 d . . . . .
H27 H 0.818139 0.378823 0.678206 0.020 Uiso 1 1 calc R U . . .
C20 C 0.3464(3) 0.2092(3) 0.5749(2) 0.0129(8) Uani 1 1 d . . . . .
C8 C 0.5118(4) 0.3110(4) 0.2641(2) 0.0167(9) Uani 1 1 d . . . . .
C22 C 0.4457(4) 0.2303(4) 0.6953(2) 0.0131(8) Uani 1 1 d . . . . .
H22 H 0.387337 0.202255 0.715202 0.016 Uiso 1 1 calc R U . . .
B1 B 0.7855(5) 0.4805(5) 0.3118(3) 0.0223(11) Uani 1 1 d . . . . .
F7A F 0.2727(8) 0.3979(10) 0.7358(5) 0.0537(7) Uani 0.460(8) 1 d . . P A 1
B2 B 0.2282(5) 0.4996(7) 0.7048(3) 0.0338(15) Uani 1 1 d . . . . .
F8A F 0.2549(7) 0.5908(9) 0.6632(4) 0.0537(7) Uani 0.540(8) 1 d . . P A 2
F7B F 0.3040(7) 0.4220(8) 0.7085(5) 0.0537(7) Uani 0.540(8) 1 d . . P A 2


_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 N2 1.870(4) . ?
Co1 N6 2.170(4) . ?
Co1 N1 1.999(4) . ?
Co1 N4 2.157(4) . ?
Co1 N5 1.933(4) . ?
Co1 N3 1.995(4) . ?
Cl02 C23 1.720(5) . ?
Cl03 C8 1.738(5) . ?
F2 B1 1.386(6) . ?
F1 B1 1.403(7) . ?
F4 B1 1.393(6) . ?
N2 C6 1.347(6) . ?
N2 C10 1.355(6) . ?
N6 C26 1.348(5) . ?
N6 C30 1.338(6) . ?
N1 C5 1.362(5) . ?
N1 C1 1.345(6) . ?
F3 B1 1.378(7) . ?
F6 B2 1.398(7) . ?
N4 C16 1.333(6) . ?
N4 C20 1.360(5) . ?
N5 C25 1.366(6) . ?
N5 C21 1.343(6) . ?
F5 B2 1.388(8) . ?
F8B B2 1.305(12) . ?
N3 C11 1.363(6) . ?
N3 C15 1.331(6) . ?
C26 C25 1.483(6) . ?
C26 C27 1.394(6) . ?
C11 C10 1.475(6) . ?
C11 C12 1.384(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.392(6) . ?
C23 C24 1.386(7) . ?
C23 C22 1.393(6) . ?
C25 C24 1.383(6) . ?
C5 C6 1.479(6) . ?
C5 C4 1.382(6) . ?
C21 C20 1.481(6) . ?
C21 C22 1.390(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.382(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.391(6) . ?
C24 H24 0.9500 . ?
C6 C7 1.389(6) . ?
C10 C9 1.378(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(7) . ?
C3 C2 1.387(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.393(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(6) . ?
C18 C17 1.376(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.385(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.392(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.387(6) . ?
C16 H16 0.9500 . ?
C4 H4 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.387(7) . ?
C2 H2 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.387(7) . ?
C13 H13 0.9500 . ?
C27 H27 0.9500 . ?
C22 H22 0.9500 . ?
F7A B2 1.457(13) . ?
B2 F8A 1.447(12) . ?
B2 F7B 1.343(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N6 99.87(16) . . ?
N2 Co1 N1 81.42(16) . . ?
N2 Co1 N4 102.67(15) . . ?
N2 Co1 N5 178.4(2) . . ?
N2 Co1 N3 81.31(16) . . ?
N1 Co1 N6 94.32(14) . . ?
N1 Co1 N4 91.31(14) . . ?
N4 Co1 N6 157.34(14) . . ?
N5 Co1 N6 78.62(16) . . ?
N5 Co1 N1 99.04(15) . . ?
N5 Co1 N4 78.83(16) . . ?
N5 Co1 N3 98.28(15) . . ?
N3 Co1 N6 90.75(14) . . ?
N3 Co1 N1 162.60(14) . . ?
N3 Co1 N4 90.36(14) . . ?
C6 N2 Co1 119.6(3) . . ?
C6 N2 C10 120.9(4) . . ?
C10 N2 Co1 119.5(3) . . ?
C26 N6 Co1 112.4(3) . . ?
C30 N6 Co1 128.7(3) . . ?
C30 N6 C26 118.7(4) . . ?
C5 N1 Co1 113.5(3) . . ?
C1 N1 Co1 128.5(3) . . ?
C1 N1 C5 118.0(4) . . ?
C16 N4 Co1 129.5(3) . . ?
C16 N4 C20 118.5(4) . . ?
C20 N4 Co1 111.9(3) . . ?
C25 N5 Co1 120.0(3) . . ?
C21 N5 Co1 120.0(3) . . ?
C21 N5 C25 119.9(4) . . ?
C11 N3 Co1 113.9(3) . . ?
C15 N3 Co1 127.3(3) . . ?
C15 N3 C11 118.8(4) . . ?
N6 C26 C25 114.6(4) . . ?
N6 C26 C27 122.2(4) . . ?
C27 C26 C25 123.1(4) . . ?
N3 C11 C10 113.5(4) . . ?
N3 C11 C12 122.4(4) . . ?
C12 C11 C10 124.1(4) . . ?
N3 C15 H15 118.8 . . ?
N3 C15 C14 122.4(4) . . ?
C14 C15 H15 118.8 . . ?
C24 C23 Cl02 119.5(4) . . ?
C24 C23 C22 121.7(4) . . ?
C22 C23 Cl02 118.8(4) . . ?
N5 C25 C26 114.2(4) . . ?
N5 C25 C24 121.6(4) . . ?
C24 C25 C26 124.2(4) . . ?
N1 C5 C6 113.6(4) . . ?
N1 C5 C4 122.4(4) . . ?
C4 C5 C6 123.9(4) . . ?
N5 C21 C20 114.7(4) . . ?
N5 C21 C22 122.0(4) . . ?
C22 C21 C20 123.3(4) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 C15 118.4(4) . . ?
C13 C14 H14 120.8 . . ?
N6 C30 H30 118.6 . . ?
N6 C30 C29 122.7(4) . . ?
C29 C30 H30 118.6 . . ?
C23 C24 H24 121.2 . . ?
C25 C24 C23 117.6(4) . . ?
C25 C24 H24 121.2 . . ?
N2 C6 C5 111.8(4) . . ?
N2 C6 C7 121.6(4) . . ?
C7 C6 C5 126.6(4) . . ?
N2 C10 C11 111.7(4) . . ?
N2 C10 C9 121.2(4) . . ?
C9 C10 C11 127.1(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(5) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.7(4) . . ?
C2 C1 H1 118.7 . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(4) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 C18 118.0(4) . . ?
C20 C19 H19 121.0 . . ?
C30 C29 H29 120.9 . . ?
C28 C29 C30 118.2(4) . . ?
C28 C29 H29 120.9 . . ?
C18 C17 H17 120.5 . . ?
C18 C17 C16 119.0(4) . . ?
C16 C17 H17 120.5 . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.8(4) . . ?
C13 C12 H12 121.1 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 119.9(4) . . ?
C27 C28 H28 120.0 . . ?
N4 C16 C17 122.3(4) . . ?
N4 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C10 C9 H9 121.5 . . ?
C10 C9 C8 117.1(4) . . ?
C8 C9 H9 121.5 . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C6 C7 H7 121.8 . . ?
C8 C7 C6 116.3(4) . . ?
C8 C7 H7 121.8 . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C26 C27 H27 120.9 . . ?
C28 C27 C26 118.2(4) . . ?
C28 C27 H27 120.9 . . ?
N4 C20 C21 114.2(4) . . ?
N4 C20 C19 122.5(4) . . ?
C19 C20 C21 123.3(4) . . ?
C9 C8 Cl03 118.7(4) . . ?
C7 C8 Cl03 118.3(4) . . ?
C7 C8 C9 123.0(4) . . ?
C23 C22 H22 121.4 . . ?
C21 C22 C23 117.3(4) . . ?
C21 C22 H22 121.4 . . ?
F2 B1 F1 108.2(4) . . ?
F2 B1 F4 110.1(4) . . ?
F4 B1 F1 108.3(4) . . ?
F3 B1 F2 109.6(4) . . ?
F3 B1 F1 110.4(5) . . ?
F3 B1 F4 110.3(5) . . ?
F6 B2 F7A 101.6(6) . . ?
F6 B2 F8A 107.2(5) . . ?
F5 B2 F6 110.0(5) . . ?
F5 B2 F7A 97.0(6) . . ?
F5 B2 F8A 97.0(7) . . ?
F8B B2 F6 112.3(6) . . ?
F8B B2 F5 117.0(8) . . ?
F8B B2 F7A 117.0(8) . . ?
F7B B2 F6 116.9(7) . . ?
F7B B2 F5 113.5(6) . . ?
F7B B2 F8A 110.3(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
Co1 N2 C6 C5 -3.0(5) . . . . ?
Co1 N2 C6 C7 175.9(3) . . . . ?
Co1 N2 C10 C11 3.9(5) . . . . ?
Co1 N2 C10 C9 -176.3(4) . . . . ?
Co1 N6 C26 C25 -3.6(4) . . . . ?
Co1 N6 C26 C27 174.8(3) . . . . ?
Co1 N6 C30 C29 -173.2(3) . . . . ?
Co1 N1 C5 C6 0.8(4) . . . . ?
Co1 N1 C5 C4 -178.7(3) . . . . ?
Co1 N1 C1 C2 177.9(3) . . . . ?
Co1 N4 C16 C17 -175.7(3) . . . . ?
Co1 N4 C20 C21 -6.6(4) . . . . ?
Co1 N4 C20 C19 174.7(3) . . . . ?
Co1 N5 C25 C26 1.2(5) . . . . ?
Co1 N5 C25 C24 -176.9(3) . . . . ?
Co1 N5 C21 C20 -2.0(5) . . . . ?
Co1 N5 C21 C22 176.7(3) . . . . ?
Co1 N3 C11 C10 1.7(5) . . . . ?
Co1 N3 C11 C12 -177.6(3) . . . . ?
Co1 N3 C15 C14 177.9(3) . . . . ?
Cl02 C23 C24 C25 178.8(3) . . . . ?
Cl02 C23 C22 C21 -179.0(3) . . . . ?
N2 C6 C7 C8 0.5(6) . . . . ?
N2 C10 C9 C8 0.2(7) . . . . ?
N6 Co1 N2 C6 -90.1(3) . . . . ?
N6 Co1 N2 C10 86.9(4) . . . . ?
N6 C26 C25 N5 1.9(5) . . . . ?
N6 C26 C25 C24 179.9(4) . . . . ?
N6 C26 C27 C28 -0.2(7) . . . . ?
N6 C30 C29 C28 -1.3(7) . . . . ?
N1 Co1 N2 C6 2.8(3) . . . . ?
N1 Co1 N2 C10 179.8(4) . . . . ?
N1 C5 C6 N2 1.3(5) . . . . ?
N1 C5 C6 C7 -177.6(4) . . . . ?
N1 C5 C4 C3 0.7(7) . . . . ?
N1 C1 C2 C3 1.1(7) . . . . ?
N4 Co1 N2 C6 92.2(3) . . . . ?
N4 Co1 N2 C10 -90.8(4) . . . . ?
N5 C25 C24 C23 0.7(6) . . . . ?
N5 C21 C20 N4 5.9(5) . . . . ?
N5 C21 C20 C19 -175.3(4) . . . . ?
N5 C21 C22 C23 -0.3(7) . . . . ?
N3 Co1 N2 C6 -179.4(4) . . . . ?
N3 Co1 N2 C10 -2.4(3) . . . . ?
N3 C11 C10 N2 -3.5(5) . . . . ?
N3 C11 C10 C9 176.7(4) . . . . ?
N3 C11 C12 C13 -1.3(7) . . . . ?
N3 C15 C14 C13 0.3(7) . . . . ?
C26 N6 C30 C29 1.2(6) . . . . ?
C26 C25 C24 C23 -177.2(4) . . . . ?
C11 N3 C15 C14 -0.5(6) . . . . ?
C11 C10 C9 C8 -180.0(4) . . . . ?
C11 C12 C13 C14 1.1(7) . . . . ?
C15 N3 C11 C10 -179.7(4) . . . . ?
C15 N3 C11 C12 1.0(6) . . . . ?
C15 C14 C13 C12 -0.6(7) . . . . ?
C25 N5 C21 C20 -178.7(4) . . . . ?
C25 N5 C21 C22 0.0(6) . . . . ?
C25 C26 C27 C28 178.1(4) . . . . ?
C5 N1 C1 C2 -2.2(6) . . . . ?
C5 C6 C7 C8 179.3(4) . . . . ?
C21 N5 C25 C26 177.8(4) . . . . ?
C21 N5 C25 C24 -0.3(6) . . . . ?
C30 N6 C26 C25 -178.8(4) . . . . ?
C30 N6 C26 C27 -0.4(6) . . . . ?
C30 C29 C28 C27 0.6(7) . . . . ?
C24 C23 C22 C21 0.7(7) . . . . ?
C6 N2 C10 C11 -179.2(4) . . . . ?
C6 N2 C10 C9 0.7(7) . . . . ?
C6 C5 C4 C3 -178.9(4) . . . . ?
C6 C7 C8 Cl03 -179.5(3) . . . . ?
C6 C7 C8 C9 0.4(7) . . . . ?
C10 N2 C6 C5 -180.0(4) . . . . ?
C10 N2 C6 C7 -1.1(6) . . . . ?
C10 C11 C12 C13 179.5(4) . . . . ?
C10 C9 C8 Cl03 179.2(4) . . . . ?
C10 C9 C8 C7 -0.7(7) . . . . ?
C1 N1 C5 C6 -179.1(4) . . . . ?
C1 N1 C5 C4 1.3(6) . . . . ?
C18 C19 C20 N4 1.4(6) . . . . ?
C18 C19 C20 C21 -177.2(4) . . . . ?
C18 C17 C16 N4 1.6(7) . . . . ?
C19 C18 C17 C16 -3.1(7) . . . . ?
C29 C28 C27 C26 0.1(7) . . . . ?
C17 C18 C19 C20 1.6(7) . . . . ?
C12 C11 C10 N2 175.8(4) . . . . ?
C12 C11 C10 C9 -4.0(7) . . . . ?
C16 N4 C20 C21 175.8(4) . . . . ?
C16 N4 C20 C19 -2.9(6) . . . . ?
C4 C5 C6 N2 -179.2(4) . . . . ?
C4 C5 C6 C7 2.0(7) . . . . ?
C4 C3 C2 C1 1.0(7) . . . . ?
C2 C3 C4 C5 -1.8(7) . . . . ?
C27 C26 C25 N5 -176.5(4) . . . . ?
C27 C26 C25 C24 1.5(7) . . . . ?
C20 N4 C16 C17 1.4(6) . . . . ?
C20 C21 C22 C23 178.3(4) . . . . ?
C22 C23 C24 C25 -1.0(7) . . . . ?
C22 C21 C20 N4 -172.8(4) . . . . ?
C22 C21 C20 C19 6.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.578(18)
2 0.422(18)

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2330715'
loop_
_audit_author_name
_audit_author_address
'Pradip Kumar Chakraborty' 'Indian Institute of Technology Kharagpur'
_audit_update_record             
;
2024-02-03 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_audit_creation_date             2024-01-31
_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         'C30 H20 Cl2 Co N6, 2(B F4)'
_chemical_formula_sum            'C30 H20 B2 Cl2 Co F8 N6'
_chemical_formula_weight         767.97
_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 0.0033 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

_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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   12.676(2)
_cell_length_b                   12.390(2)
_cell_length_c                   19.919(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.368(11)
_cell_angle_gamma                90
_cell_volume                     3102.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9569
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      36.90
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.6918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0883 before and 0.0681 after correction.
The Ratio of minimum to maximum transmission is 0.9250.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1320
_diffrn_reflns_av_unetI/netI     0.1219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            82368
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.353
_diffrn_reflns_theta_min         2.062
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest, APEX-3 PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.986
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                8404
_reflns_number_total             19412
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         0.410
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.268(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         19412
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      0.903
_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)+(0.0652P)²+0.5475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1687
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.732(17)
 0.268(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Others
 Sof(F1A)=1-FVAR(1)
 Sof(F1)=FVAR(1)
 Sof(F8A)=Sof(F6A)=Sof(F5A)=1-FVAR(2)
 Sof(F5)=Sof(F6)=Sof(F8)=FVAR(2)
 Sof(F7A)=1-FVAR(3)
 Sof(F7)=FVAR(3)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C24(H24), C27(H27),
  C28(H28), C29(H29), C30(H30)
;
_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
C1 C 0.7425(4) 0.3812(4) 0.4979(2) 0.0408(9) Uani 1 1 d . . . . .
H1 H 0.723560 0.382449 0.451203 0.049 Uiso 1 1 calc R U . . .
Cl1 Cl 0.54921(13) 0.24969(17) 0.82963(6) 0.0688(4) Uani 1 1 d . . . . .
Co1 Co 0.51454(4) 0.28615(4) 0.50738(3) 0.03041(11) Uani 1 1 d . . . . .
N1 N 0.6702(3) 0.3496(3) 0.53692(16) 0.0345(7) Uani 1 1 d . . . . .
C2 C 0.8449(4) 0.4123(4) 0.5239(3) 0.0478(11) Uani 1 1 d . . . . .
H2 H 0.893601 0.433274 0.495251 0.057 Uiso 1 1 calc R U . . .
Cl2 Cl 0.51055(14) 0.32184(17) 0.18803(6) 0.0739(5) Uani 1 1 d . . . . .
N2 N 0.5237(3) 0.2793(3) 0.60544(19) 0.0322(8) Uani 1 1 d . . . . .
C3 C 0.8727(4) 0.4115(5) 0.5924(3) 0.0531(13) Uani 1 1 d . . . . .
H3 H 0.940725 0.432427 0.610864 0.064 Uiso 1 1 calc R U . . .
N3 N 0.3651(3) 0.2160(3) 0.51995(16) 0.0355(7) Uani 1 1 d . . . . .
C4 C 0.7990(4) 0.3795(4) 0.6349(2) 0.0486(11) Uani 1 1 d . . . . .
H4 H 0.816459 0.379220 0.681662 0.058 Uiso 1 1 calc R U . . .
N4 N 0.5742(3) 0.1370(3) 0.48691(18) 0.0376(7) Uani 1 1 d . . . . .
C5 C 0.6992(3) 0.3480(4) 0.60505(19) 0.0356(8) Uani 1 1 d . . . . .
N5 N 0.5077(3) 0.2959(3) 0.41028(19) 0.0324(8) Uani 1 1 d . . . . .
C6 C 0.6140(3) 0.3108(4) 0.6441(2) 0.0358(8) Uani 1 1 d . . . . .
N6 N 0.4464(3) 0.4372(3) 0.49010(17) 0.0364(7) Uani 1 1 d . . . . .
C7 C 0.6237(4) 0.3040(4) 0.7145(2) 0.0454(10) Uani 1 1 d . . . . .
H7 H 0.685339 0.326218 0.741363 0.055 Uiso 1 1 calc R U . . .
C8 C 0.5385(4) 0.2630(5) 0.7426(2) 0.0453(11) Uani 1 1 d . . . . .
C9 C 0.4459(4) 0.2317(4) 0.7044(2) 0.0426(11) Uani 1 1 d . . . . .
H9 H 0.388667 0.205609 0.724488 0.051 Uiso 1 1 calc R U . . .
C10 C 0.4408(3) 0.2405(4) 0.6344(2) 0.0346(8) Uani 1 1 d . . . . .
C11 C 0.3487(3) 0.2083(3) 0.58589(19) 0.0340(7) Uani 1 1 d . . . . .
C12 C 0.2537(4) 0.1723(4) 0.6048(2) 0.0462(10) Uani 1 1 d . . . . .
H12 H 0.243366 0.168827 0.650119 0.055 Uiso 1 1 calc R U . . .
C13 C 0.1741(4) 0.1415(5) 0.5540(3) 0.0531(13) Uani 1 1 d . . . . .
H13 H 0.108639 0.118490 0.565068 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1915(4) 0.1447(5) 0.4875(3) 0.0475(11) Uani 1 1 d . . . . .
H14 H 0.139875 0.120581 0.453398 0.057 Uiso 1 1 calc R U . . .
C15 C 0.2870(4) 0.1844(4) 0.4723(2) 0.0405(9) Uani 1 1 d . . . . .
H15 H 0.297737 0.189397 0.427091 0.049 Uiso 1 1 calc R U . . .
C16 C 0.6052(4) 0.0585(4) 0.5309(2) 0.0464(10) Uani 1 1 d . . . . .
H16 H 0.601590 0.070098 0.576724 0.056 Uiso 1 1 calc R U . . .
C17 C 0.6423(5) -0.0393(4) 0.5108(3) 0.0584(14) Uani 1 1 d . . . . .
H17 H 0.664093 -0.092158 0.542700 0.070 Uiso 1 1 calc R U . . .
C18 C 0.6468(5) -0.0579(5) 0.4439(3) 0.0634(16) Uani 1 1 d . . . . .
H18 H 0.670718 -0.124086 0.429883 0.076 Uiso 1 1 calc R U . . .
C19 C 0.6158(4) 0.0216(4) 0.3970(3) 0.0520(12) Uani 1 1 d . . . . .
H19 H 0.619071 0.010263 0.351170 0.062 Uiso 1 1 calc R U . . .
C20 C 0.5796(3) 0.1186(4) 0.4198(2) 0.0373(8) Uani 1 1 d . . . . .
C21 C 0.5442(3) 0.2110(4) 0.3763(2) 0.0363(8) Uani 1 1 d . . . . .
C22 C 0.5459(4) 0.2163(4) 0.3065(2) 0.0455(11) Uani 1 1 d . . . . .
H22 H 0.570957 0.159131 0.282764 0.055 Uiso 1 1 calc R U . . .
C23 C 0.5088(4) 0.3104(5) 0.2740(2) 0.0469(11) Uani 1 1 d . . . . .
C24 C 0.4702(4) 0.3968(4) 0.3084(2) 0.0457(10) Uani 1 1 d . . . . .
H24 H 0.445045 0.459299 0.285924 0.055 Uiso 1 1 calc R U . . .
C25 C 0.4709(3) 0.3851(4) 0.3779(2) 0.0355(8) Uani 1 1 d . . . . .
C26 C 0.4348(3) 0.4666(4) 0.4243(2) 0.0367(8) Uani 1 1 d . . . . .
C27 C 0.3930(4) 0.5660(4) 0.4027(3) 0.0514(11) Uani 1 1 d . . . . .
H27 H 0.384455 0.584386 0.357037 0.062 Uiso 1 1 calc R U . . .
C28 C 0.3645(5) 0.6367(5) 0.4504(3) 0.0572(14) Uani 1 1 d . . . . .
H28 H 0.338859 0.704816 0.437312 0.069 Uiso 1 1 calc R U . . .
C29 C 0.3737(4) 0.6071(5) 0.5174(3) 0.0564(14) Uani 1 1 d . . . . .
H29 H 0.353112 0.653891 0.549891 0.068 Uiso 1 1 calc R U . . .
C30 C 0.4148(4) 0.5051(4) 0.5355(2) 0.0441(10) Uani 1 1 d . . . . .
H30 H 0.420256 0.483856 0.580643 0.053 Uiso 1 1 calc R U . . .
B2 B 0.2237(7) 0.5151(9) 0.2041(4) 0.077(2) Uani 1 1 d . . . . .
F5 F 0.1214(11) 0.5159(17) 0.1900(10) 0.108(6) Uani 0.493(19) 1 d . . P A 1
F6 F 0.2681(14) 0.450(3) 0.1646(7) 0.167(15) Uani 0.493(19) 1 d . . P A 1
F8 F 0.2222(13) 0.4443(17) 0.2600(9) 0.139(6) Uani 0.493(19) 1 d . . P A 1
B1 B 0.7861(7) 0.4737(8) 0.3209(4) 0.067(2) Uani 1 1 d . . . . .
F1 F 0.815(4) 0.384(3) 0.3481(18) 0.169(17) Uani 0.52(5) 1 d . . P B 1
F2 F 0.8357(7) 0.5755(8) 0.3142(4) 0.182(4) Uani 1 1 d . . . . .
F3 F 0.6945(4) 0.5045(5) 0.3457(2) 0.1054(16) Uani 1 1 d . . . . .
F4 F 0.7653(8) 0.4448(7) 0.2568(3) 0.170(4) Uani 1 1 d . . . . .
F1A F 0.8612(11) 0.447(4) 0.3702(8) 0.141(11) Uani 0.48(5) 1 d . . P B 2
F8A F 0.2513(12) 0.544(3) 0.2657(5) 0.162(14) Uani 0.507(19) 1 d . . P A 2
F6A F 0.2904(19) 0.5602(18) 0.1654(11) 0.189(11) Uani 0.507(19) 1 d . . P A 2
F5A F 0.138(2) 0.572(2) 0.1732(10) 0.168(12) Uani 0.507(19) 1 d . . P A 2
F7 F 0.283(2) 0.5845(19) 0.2331(14) 0.232(17) Uani 0.55(2) 1 d . . P A 4
F7A F 0.235(2) 0.4144(12) 0.1849(14) 0.157(12) Uani 0.45(2) 1 d . . P A 5


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 N1 1.335(5) . ?
C1 C2 1.389(7) . ?
Cl1 C8 1.729(5) . ?
Co1 N1 2.135(3) . ?
Co1 N2 1.944(4) . ?
Co1 N3 2.128(4) . ?
Co1 N4 2.057(4) . ?
Co1 N5 1.929(4) . ?
Co1 N6 2.071(4) . ?
N1 C5 1.360(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.365(7) . ?
Cl2 C23 1.721(5) . ?
N2 C6 1.352(6) . ?
N2 C10 1.351(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(7) . ?
N3 C11 1.360(5) . ?
N3 C15 1.340(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(6) . ?
N4 C16 1.335(6) . ?
N4 C20 1.366(5) . ?
C5 C6 1.483(6) . ?
N5 C21 1.363(6) . ?
N5 C25 1.333(6) . ?
C6 C7 1.394(6) . ?
N6 C26 1.349(5) . ?
N6 C30 1.335(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(7) . ?
C8 C9 1.371(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.392(6) . ?
C10 C11 1.472(6) . ?
C11 C12 1.381(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.377(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.360(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(6) . ?
C20 C21 1.471(6) . ?
C21 C22 1.395(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(8) . ?
C23 C24 1.393(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(6) . ?
C25 C26 1.481(6) . ?
C26 C27 1.388(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.374(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.375(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.397(8) . ?
C30 H30 0.9300 . ?
B2 F5 1.291(16) . ?
B2 F6 1.308(17) . ?
B2 F8 1.420(18) . ?
B2 F8A 1.283(13) . ?
B2 F6A 1.337(15) . ?
B2 F5A 1.366(18) . ?
B2 F7 1.234(19) . ?
B2 F7A 1.32(2) . ?
B1 F1 1.274(16) . ?
B1 F2 1.423(12) . ?
B1 F3 1.373(9) . ?
B1 F4 1.318(9) . ?
B1 F1A 1.321(16) . ?

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 C1 H1 118.6 . . ?
N1 C1 C2 122.8(4) . . ?
C2 C1 H1 118.6 . . ?
N2 Co1 N1 78.76(15) . . ?
N2 Co1 N3 78.66(15) . . ?
N2 Co1 N4 100.60(15) . . ?
N2 Co1 N6 100.16(15) . . ?
N3 Co1 N1 157.37(12) . . ?
N4 Co1 N1 92.02(14) . . ?
N4 Co1 N3 90.69(14) . . ?
N4 Co1 N6 159.18(14) . . ?
N5 Co1 N1 100.03(15) . . ?
N5 Co1 N2 178.61(18) . . ?
N5 Co1 N3 102.57(15) . . ?
N5 Co1 N4 80.10(15) . . ?
N5 Co1 N6 79.19(15) . . ?
N6 Co1 N1 93.67(14) . . ?
N6 Co1 N3 91.70(14) . . ?
C1 N1 Co1 128.8(3) . . ?
C1 N1 C5 117.9(4) . . ?
C5 N1 Co1 113.0(2) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 H2 120.7 . . ?
C6 N2 Co1 119.8(3) . . ?
C10 N2 Co1 119.7(3) . . ?
C10 N2 C6 120.5(4) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(4) . . ?
C4 C3 H3 120.0 . . ?
C11 N3 Co1 113.1(3) . . ?
C15 N3 Co1 128.7(3) . . ?
C15 N3 C11 118.2(4) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.8(4) . . ?
C5 C4 H4 121.1 . . ?
C16 N4 Co1 127.5(3) . . ?
C16 N4 C20 118.2(4) . . ?
C20 N4 Co1 114.2(3) . . ?
N1 C5 C4 122.6(4) . . ?
N1 C5 C6 114.0(3) . . ?
C4 C5 C6 123.4(4) . . ?
C21 N5 Co1 118.3(3) . . ?
C25 N5 Co1 120.4(3) . . ?
C25 N5 C21 121.3(4) . . ?
N2 C6 C5 114.2(4) . . ?
N2 C6 C7 121.0(4) . . ?
C7 C6 C5 124.7(4) . . ?
C26 N6 Co1 113.4(3) . . ?
C30 N6 Co1 127.7(3) . . ?
C30 N6 C26 118.9(4) . . ?
C6 C7 H7 121.4 . . ?
C8 C7 C6 117.3(4) . . ?
C8 C7 H7 121.4 . . ?
C7 C8 Cl1 118.6(4) . . ?
C9 C8 Cl1 118.7(4) . . ?
C9 C8 C7 122.7(4) . . ?
C8 C9 H9 121.3 . . ?
C8 C9 C10 117.4(4) . . ?
C10 C9 H9 121.3 . . ?
N2 C10 C9 121.1(4) . . ?
N2 C10 C11 114.3(3) . . ?
C9 C10 C11 124.6(4) . . ?
N3 C11 C10 114.1(3) . . ?
N3 C11 C12 122.2(4) . . ?
C12 C11 C10 123.7(4) . . ?
C11 C12 H12 121.0 . . ?
C11 C12 C13 117.9(4) . . ?
C13 C12 H12 121.0 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.6(4) . . ?
C15 C14 H14 120.7 . . ?
N3 C15 C14 122.7(4) . . ?
N3 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
N4 C16 H16 118.9 . . ?
N4 C16 C17 122.2(5) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(5) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(5) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.8 . . ?
C18 C19 C20 118.4(5) . . ?
C20 C19 H19 120.8 . . ?
N4 C20 C19 121.8(4) . . ?
N4 C20 C21 113.4(4) . . ?
C19 C20 C21 124.8(4) . . ?
N5 C21 C20 113.9(4) . . ?
N5 C21 C22 120.5(4) . . ?
C22 C21 C20 125.6(4) . . ?
C21 C22 H22 121.4 . . ?
C23 C22 C21 117.2(5) . . ?
C23 C22 H22 121.4 . . ?
C22 C23 Cl2 119.2(4) . . ?
C22 C23 C24 122.4(4) . . ?
C24 C23 Cl2 118.4(4) . . ?
C23 C24 H24 121.6 . . ?
C25 C24 C23 116.8(5) . . ?
C25 C24 H24 121.6 . . ?
N5 C25 C24 121.7(4) . . ?
N5 C25 C26 112.3(4) . . ?
C24 C25 C26 126.0(4) . . ?
N6 C26 C25 114.7(4) . . ?
N6 C26 C27 122.1(4) . . ?
C27 C26 C25 123.2(4) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 C26 118.3(5) . . ?
C28 C27 H27 120.9 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.8 . . ?
C28 C29 C30 118.3(5) . . ?
C30 C29 H29 120.8 . . ?
N6 C30 C29 122.0(5) . . ?
N6 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
F5 B2 F6 111.8(15) . . ?
F5 B2 F8 93.5(13) . . ?
F6 B2 F8 97.9(17) . . ?
F8A B2 F6A 108.6(17) . . ?
F8A B2 F5A 113.0(14) . . ?
F6A B2 F5A 93(2) . . ?
F1 B1 F2 135(3) . . ?
F1 B1 F3 107.4(13) . . ?
F1 B1 F4 101(2) . . ?
F3 B1 F2 101.1(8) . . ?
F4 B1 F2 100.8(7) . . ?
F4 B1 F3 110.5(8) . . ?
F4 B1 F1A 133.3(17) . . ?
F1A B1 F2 91(2) . . ?
F1A B1 F3 111.4(10) . . ?

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
C1 N1 C5 C4 1.2(7) . . . . ?
C1 N1 C5 C6 -179.4(4) . . . . ?
C1 C2 C3 C4 0.3(8) . . . . ?
Cl1 C8 C9 C10 -178.2(4) . . . . ?
Co1 N1 C5 C4 176.1(4) . . . . ?
Co1 N1 C5 C6 -4.5(5) . . . . ?
Co1 N2 C6 C5 -0.3(5) . . . . ?
Co1 N2 C6 C7 -178.3(3) . . . . ?
Co1 N2 C10 C9 178.2(4) . . . . ?
Co1 N2 C10 C11 -1.0(5) . . . . ?
Co1 N3 C11 C10 -5.3(4) . . . . ?
Co1 N3 C11 C12 175.3(4) . . . . ?
Co1 N3 C15 C14 -176.8(4) . . . . ?
Co1 N4 C16 C17 178.8(4) . . . . ?
Co1 N4 C20 C19 -178.7(4) . . . . ?
Co1 N4 C20 C21 1.6(4) . . . . ?
Co1 N5 C21 C20 3.1(5) . . . . ?
Co1 N5 C21 C22 -176.8(4) . . . . ?
Co1 N5 C25 C24 176.6(3) . . . . ?
Co1 N5 C25 C26 -2.3(5) . . . . ?
Co1 N6 C26 C25 1.1(4) . . . . ?
Co1 N6 C26 C27 -178.5(4) . . . . ?
Co1 N6 C30 C29 177.3(4) . . . . ?
N1 C1 C2 C3 -0.6(8) . . . . ?
N1 C5 C6 N2 3.3(6) . . . . ?
N1 C5 C6 C7 -178.8(4) . . . . ?
C2 C1 N1 Co1 -174.1(3) . . . . ?
C2 C1 N1 C5 -0.1(7) . . . . ?
C2 C3 C4 C5 0.7(8) . . . . ?
Cl2 C23 C24 C25 -179.4(4) . . . . ?
N2 C6 C7 C8 0.7(7) . . . . ?
N2 C10 C11 N3 4.3(5) . . . . ?
N2 C10 C11 C12 -176.3(4) . . . . ?
C3 C4 C5 N1 -1.5(8) . . . . ?
C3 C4 C5 C6 179.2(5) . . . . ?
N3 C11 C12 C13 1.2(8) . . . . ?
C4 C5 C6 N2 -177.3(4) . . . . ?
C4 C5 C6 C7 0.6(7) . . . . ?
N4 C16 C17 C18 -0.8(8) . . . . ?
N4 C20 C21 N5 -3.0(5) . . . . ?
N4 C20 C21 C22 176.9(4) . . . . ?
C5 C6 C7 C8 -177.1(5) . . . . ?
N5 C21 C22 C23 -0.4(7) . . . . ?
N5 C25 C26 N6 0.6(5) . . . . ?
N5 C25 C26 C27 -179.8(4) . . . . ?
C6 N2 C10 C9 -0.1(7) . . . . ?
C6 N2 C10 C11 -179.3(4) . . . . ?
C6 C7 C8 Cl1 178.1(4) . . . . ?
C6 C7 C8 C9 -1.4(8) . . . . ?
N6 C26 C27 C28 1.1(7) . . . . ?
C7 C8 C9 C10 1.3(8) . . . . ?
C8 C9 C10 N2 -0.5(7) . . . . ?
C8 C9 C10 C11 178.5(5) . . . . ?
C9 C10 C11 N3 -174.8(4) . . . . ?
C9 C10 C11 C12 4.6(7) . . . . ?
C10 N2 C6 C5 178.0(4) . . . . ?
C10 N2 C6 C7 0.1(7) . . . . ?
C10 C11 C12 C13 -178.1(5) . . . . ?
C11 N3 C15 C14 0.0(7) . . . . ?
C11 C12 C13 C14 1.5(9) . . . . ?
C12 C13 C14 C15 -3.4(9) . . . . ?
C13 C14 C15 N3 2.6(8) . . . . ?
C15 N3 C11 C10 177.4(4) . . . . ?
C15 N3 C11 C12 -2.0(6) . . . . ?
C16 N4 C20 C19 0.1(6) . . . . ?
C16 N4 C20 C21 -179.6(4) . . . . ?
C16 C17 C18 C19 1.0(9) . . . . ?
C17 C18 C19 C20 -0.6(9) . . . . ?
C18 C19 C20 N4 0.1(8) . . . . ?
C18 C19 C20 C21 179.8(5) . . . . ?
C19 C20 C21 N5 177.3(5) . . . . ?
C19 C20 C21 C22 -2.8(8) . . . . ?
C20 N4 C16 C17 0.2(7) . . . . ?
C20 C21 C22 C23 179.8(5) . . . . ?
C21 N5 C25 C24 -1.5(7) . . . . ?
C21 N5 C25 C26 179.6(4) . . . . ?
C21 C22 C23 Cl2 179.3(4) . . . . ?
C21 C22 C23 C24 -0.5(8) . . . . ?
C22 C23 C24 C25 0.4(8) . . . . ?
C23 C24 C25 N5 0.6(7) . . . . ?
C23 C24 C25 C26 179.3(4) . . . . ?
C24 C25 C26 N6 -178.2(4) . . . . ?
C24 C25 C26 C27 1.3(7) . . . . ?
C25 N5 C21 C20 -178.7(4) . . . . ?
C25 N5 C21 C22 1.4(7) . . . . ?
C25 C26 C27 C28 -178.4(5) . . . . ?
C26 N6 C30 C29 -2.4(7) . . . . ?
C26 C27 C28 C29 -2.5(9) . . . . ?
C27 C28 C29 C30 1.4(9) . . . . ?
C28 C29 C30 N6 1.0(8) . . . . ?
C30 N6 C26 C25 -179.2(4) . . . . ?
C30 N6 C26 C27 1.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.732(17)
2 0.268(17)

####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 2330718'
loop_
_audit_author_name
_audit_author_address
'Pradip Kumar Chakraborty' 'Indian Institute of Technology Kharagpur'
_audit_update_record             
;
2024-02-03 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_audit_creation_date             2023-09-07
_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         'C30 H20 Cl2 Co N6, 2(C F3 O3 S)'
_chemical_formula_sum            'C32 H20 Cl2 Co F6 N6 O6 S2'
_chemical_formula_weight         892.49
_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 0.0033 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'
F F 0.0171 0.0103 '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'

_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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   13.1635(7)
_cell_length_b                   13.1720(7)
_cell_length_c                   19.6197(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.674(3)
_cell_angle_gamma                90
_cell_volume                     3401.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.80
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.6978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1007 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.9330.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1086
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            110320
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.404
_diffrn_reflns_theta_min         2.076
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest, APEX-3 PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.985
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                14460
_reflns_number_total             21327
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         0.499
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.032(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         21327
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.027
_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)+(0.0445P)²+2.8366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1323
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.968(15)
 0.032(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C19(H19), C24(H24), C16(H16), C4(H4), C1(H1), C3(H3), C22(H22),
 C12(H12), C18(H18), C15(H15), C27(H27), C17(H17), C28(H28), C14(H14), C13(H13),
  C9(H9), C30(H30), C29(H29), C2(H2)
;
_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
Co01 Co 0.51549(3) 0.75434(3) 0.50159(3) 0.01886(8) Uani 1 1 d . . . . .
S1 S 0.69978(6) 0.45970(6) 0.20494(4) 0.02032(13) Uani 1 1 d . . . . .
S2 S 0.22728(6) 0.56536(6) 0.79738(4) 0.02043(13) Uani 1 1 d . . . . .
Cl2 Cl 0.51598(8) 0.75872(8) 0.82532(4) 0.03057(19) Uani 1 1 d . . . . .
Cl1 Cl 0.51404(8) 0.74496(8) 0.17789(4) 0.0314(2) Uani 1 1 d . . . . .
F4 F 0.27627(18) 0.39072(18) 0.74069(13) 0.0325(5) Uani 1 1 d . . . . .
F2 F 0.80444(17) 0.63069(17) 0.20391(13) 0.0303(5) Uani 1 1 d . . . . .
F6 F 0.27300(19) 0.38862(19) 0.85120(14) 0.0351(5) Uani 1 1 d . . . . .
F5 F 0.39787(16) 0.46078(18) 0.79884(13) 0.0289(4) Uani 1 1 d . . . . .
F3 F 0.87393(18) 0.51076(18) 0.26402(13) 0.0321(5) Uani 1 1 d . . . . .
F1 F 0.87782(17) 0.5043(2) 0.15359(14) 0.0345(5) Uani 1 1 d . . . . .
O1 O 0.73280(19) 0.35529(19) 0.20440(14) 0.0241(4) Uani 1 1 d . . . . .
O5 O 0.12293(19) 0.5326(2) 0.79923(15) 0.0270(5) Uani 1 1 d . . . . .
O2 O 0.6525(2) 0.4936(2) 0.14298(16) 0.0300(6) Uani 1 1 d . . . . .
O3 O 0.6518(2) 0.4911(2) 0.26699(15) 0.0280(5) Uani 1 1 d . . . . .
O6 O 0.2642(2) 0.6133(2) 0.85839(15) 0.0300(6) Uani 1 1 d . . . . .
O4 O 0.2567(2) 0.6122(2) 0.73440(14) 0.0278(5) Uani 1 1 d . . . . .
N2 N 0.5149(2) 0.75170(19) 0.40490(16) 0.0179(5) Uani 1 1 d . . . . .
N5 N 0.5157(2) 0.75615(19) 0.59829(15) 0.0173(5) Uani 1 1 d . . . . .
N6 N 0.5728(2) 0.8995(2) 0.51916(14) 0.0213(5) Uani 1 1 d . . . . .
N3 N 0.6605(2) 0.6968(2) 0.48534(14) 0.0210(5) Uani 1 1 d . . . . .
N1 N 0.3703(2) 0.8119(2) 0.48171(14) 0.0213(5) Uani 1 1 d . . . . .
C7 C 0.4295(2) 0.7843(2) 0.29908(17) 0.0197(5) Uani 1 1 d . . . . .
H7 H 0.371535 0.807896 0.274473 0.024 Uiso 1 1 calc R U . . .
N4 N 0.4581(2) 0.6096(2) 0.52023(15) 0.0220(5) Uani 1 1 d . . . . .
C32 C 0.2978(2) 0.4435(2) 0.79698(15) 0.0176(5) Uani 1 1 d . . . . .
C25 C 0.5499(2) 0.8381(2) 0.63206(16) 0.0177(5) Uani 1 1 d . . . . .
C20 C 0.4472(2) 0.5901(2) 0.58776(16) 0.0184(5) Uani 1 1 d . . . . .
C19 C 0.4094(3) 0.4988(3) 0.61111(19) 0.0248(6) Uani 1 1 d . . . . .
H19 H 0.403573 0.486600 0.658619 0.030 Uiso 1 1 calc R U . . .
C31 C 0.8214(2) 0.5306(2) 0.20660(15) 0.0175(5) Uani 1 1 d . . . . .
C26 C 0.5824(2) 0.9215(2) 0.58640(16) 0.0187(5) Uani 1 1 d . . . . .
C24 C 0.5506(2) 0.8421(2) 0.70296(16) 0.0190(5) Uani 1 1 d . . . . .
H24 H 0.574112 0.900444 0.726821 0.023 Uiso 1 1 calc R U . . .
C16 C 0.4308(3) 0.5375(3) 0.47549(19) 0.0285(7) Uani 1 1 d . . . . .
H16 H 0.438872 0.550568 0.428241 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6805(2) 0.6848(2) 0.41786(16) 0.0186(5) Uani 1 1 d . . . . .
C6 C 0.4322(2) 0.7851(2) 0.36996(16) 0.0176(5) Uani 1 1 d . . . . .
C5 C 0.3498(2) 0.8195(2) 0.41389(16) 0.0185(5) Uani 1 1 d . . . . .
C4 C 0.2566(2) 0.8559(3) 0.38950(18) 0.0232(6) Uani 1 1 d . . . . .
H4 H 0.242819 0.859518 0.341912 0.028 Uiso 1 1 calc R U . . .
C1 C 0.2988(3) 0.8410(3) 0.52561(19) 0.0278(7) Uani 1 1 d . . . . .
H1 H 0.312695 0.834834 0.573051 0.033 Uiso 1 1 calc R U . . .
C3 C 0.1843(3) 0.8869(3) 0.4362(2) 0.0298(7) Uani 1 1 d . . . . .
H3 H 0.120699 0.912778 0.420914 0.036 Uiso 1 1 calc R U . . .
C22 C 0.4795(2) 0.6724(2) 0.70331(16) 0.0190(5) Uani 1 1 d . . . . .
H22 H 0.454733 0.615254 0.727553 0.023 Uiso 1 1 calc R U . . .
C10 C 0.5973(2) 0.7166(2) 0.37162(16) 0.0177(5) Uani 1 1 d . . . . .
C12 C 0.7735(3) 0.6474(3) 0.39596(19) 0.0256(6) Uani 1 1 d . . . . .
H12 H 0.786566 0.640380 0.348677 0.031 Uiso 1 1 calc R U . . .
C18 C 0.3799(3) 0.4251(3) 0.5641(2) 0.0293(7) Uani 1 1 d . . . . .
H18 H 0.352402 0.362332 0.579021 0.035 Uiso 1 1 calc R U . . .
C15 C 0.7313(3) 0.6718(3) 0.53086(18) 0.0269(6) Uani 1 1 d . . . . .
H15 H 0.716825 0.680179 0.577847 0.032 Uiso 1 1 calc R U . . .
C21 C 0.4808(2) 0.6738(2) 0.63250(16) 0.0182(5) Uani 1 1 d . . . . .
C27 C 0.6189(3) 1.0141(3) 0.60971(19) 0.0242(6) Uani 1 1 d . . . . .
H27 H 0.624764 1.027476 0.657175 0.029 Uiso 1 1 calc R U . . .
C23 C 0.5157(2) 0.7575(3) 0.73720(19) 0.0202(6) Uani 1 1 d . . . . .
C8 C 0.5139(3) 0.7480(2) 0.26560(19) 0.0203(6) Uani 1 1 d . . . . .
C17 C 0.3913(3) 0.4446(3) 0.4952(2) 0.0319(8) Uani 1 1 d . . . . .
H17 H 0.372399 0.395229 0.462148 0.038 Uiso 1 1 calc R U . . .
C28 C 0.6466(3) 1.0866(3) 0.5624(2) 0.0295(7) Uani 1 1 d . . . . .
H28 H 0.671871 1.150694 0.576941 0.035 Uiso 1 1 calc R U . . .
C14 C 0.8264(3) 0.6336(3) 0.5128(2) 0.0316(8) Uani 1 1 d . . . . .
H14 H 0.875812 0.616980 0.546609 0.038 Uiso 1 1 calc R U . . .
C13 C 0.8466(3) 0.6207(3) 0.4437(2) 0.0306(7) Uani 1 1 d . . . . .
H13 H 0.909977 0.593798 0.429683 0.037 Uiso 1 1 calc R U . . .
C9 C 0.5993(2) 0.7132(2) 0.30125(16) 0.0197(5) Uani 1 1 d . . . . .
H9 H 0.656887 0.688041 0.277936 0.024 Uiso 1 1 calc R U . . .
C30 C 0.6001(3) 0.9701(3) 0.47371(19) 0.0276(7) Uani 1 1 d . . . . .
H30 H 0.593973 0.954969 0.426495 0.033 Uiso 1 1 calc R U . . .
C29 C 0.6371(3) 1.0645(3) 0.4934(2) 0.0327(8) Uani 1 1 d . . . . .
H29 H 0.655559 1.113258 0.460074 0.039 Uiso 1 1 calc R U . . .
C2 C 0.2057(3) 0.8796(3) 0.5051(2) 0.0317(8) Uani 1 1 d . . . . .
H2 H 0.157422 0.900705 0.537742 0.038 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
Co01 N2 1.897(3) . ?
Co01 N5 1.897(3) . ?
Co01 N6 2.083(3) . ?
Co01 N3 2.082(3) . ?
Co01 N1 2.088(3) . ?
Co01 N4 2.084(3) . ?
S1 O1 1.442(3) . ?
S1 O2 1.431(3) . ?
S1 O3 1.439(3) . ?
S1 C31 1.854(3) . ?
S2 O5 1.441(3) . ?
S2 O6 1.433(3) . ?
S2 O4 1.438(3) . ?
S2 C32 1.855(3) . ?
Cl2 C23 1.729(4) . ?
Cl1 C8 1.721(4) . ?
F4 C32 1.333(4) . ?
F2 C31 1.339(4) . ?
F6 C32 1.330(4) . ?
F5 C32 1.336(4) . ?
F3 C31 1.340(4) . ?
F1 C31 1.331(4) . ?
N2 C6 1.354(4) . ?
N2 C10 1.354(4) . ?
N5 C25 1.342(4) . ?
N5 C21 1.359(4) . ?
N6 C26 1.355(4) . ?
N6 C30 1.340(5) . ?
N3 C11 1.362(4) . ?
N3 C15 1.324(5) . ?
N1 C5 1.359(4) . ?
N1 C1 1.340(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.391(4) . ?
C7 C8 1.384(5) . ?
N4 C20 1.359(4) . ?
N4 C16 1.339(5) . ?
C25 C26 1.484(4) . ?
C25 C24 1.392(4) . ?
C20 C19 1.381(4) . ?
C20 C21 1.473(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.391(5) . ?
C26 C27 1.386(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.383(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(6) . ?
C11 C10 1.474(4) . ?
C11 C12 1.393(4) . ?
C6 C5 1.465(4) . ?
C5 C4 1.397(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.390(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.380(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.390(4) . ?
C22 C23 1.385(5) . ?
C10 C9 1.382(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.385(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.398(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(5) . ?
C8 C9 1.394(5) . ?
C17 H17 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.390(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.394(6) . ?
C13 H13 0.9500 . ?
C9 H9 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.388(6) . ?
C29 H29 0.9500 . ?
C2 H2 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
N2 Co01 N5 179.65(12) . . ?
N2 Co01 N6 100.33(11) . . ?
N2 Co01 N3 80.39(12) . . ?
N2 Co01 N1 80.05(12) . . ?
N2 Co01 N4 99.30(11) . . ?
N5 Co01 N6 80.02(11) . . ?
N5 Co01 N3 99.60(11) . . ?
N5 Co01 N1 99.96(12) . . ?
N5 Co01 N4 80.35(11) . . ?
N6 Co01 N1 91.52(11) . . ?
N6 Co01 N4 160.37(12) . . ?
N3 Co01 N6 91.62(11) . . ?
N3 Co01 N1 160.43(12) . . ?
N3 Co01 N4 91.67(11) . . ?
N4 Co01 N1 91.83(11) . . ?
O1 S1 C31 102.71(14) . . ?
O2 S1 O1 114.81(18) . . ?
O2 S1 O3 115.99(19) . . ?
O2 S1 C31 103.00(15) . . ?
O3 S1 O1 114.58(17) . . ?
O3 S1 C31 103.15(15) . . ?
O5 S2 C32 102.62(15) . . ?
O6 S2 O5 115.14(18) . . ?
O6 S2 O4 115.88(18) . . ?
O6 S2 C32 102.72(15) . . ?
O4 S2 O5 114.60(17) . . ?
O4 S2 C32 103.19(15) . . ?
C6 N2 Co01 119.6(2) . . ?
C6 N2 C10 120.8(3) . . ?
C10 N2 Co01 119.6(2) . . ?
C25 N5 Co01 120.0(2) . . ?
C25 N5 C21 120.8(3) . . ?
C21 N5 Co01 119.1(2) . . ?
C26 N6 Co01 112.8(2) . . ?
C30 N6 Co01 128.8(2) . . ?
C30 N6 C26 118.5(3) . . ?
C11 N3 Co01 112.2(2) . . ?
C15 N3 Co01 128.8(2) . . ?
C15 N3 C11 119.0(3) . . ?
C5 N1 Co01 112.4(2) . . ?
C1 N1 Co01 129.2(3) . . ?
C1 N1 C5 118.4(3) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
C8 C7 C6 117.8(3) . . ?
C20 N4 Co01 112.7(2) . . ?
C16 N4 Co01 128.9(3) . . ?
C16 N4 C20 118.3(3) . . ?
F4 C32 S2 110.7(2) . . ?
F4 C32 F5 108.2(2) . . ?
F6 C32 S2 109.8(2) . . ?
F6 C32 F4 109.1(3) . . ?
F6 C32 F5 108.8(3) . . ?
F5 C32 S2 110.2(2) . . ?
N5 C25 C26 113.3(3) . . ?
N5 C25 C24 121.5(3) . . ?
C24 C25 C26 125.2(3) . . ?
N4 C20 C19 122.0(3) . . ?
N4 C20 C21 113.9(3) . . ?
C19 C20 C21 124.1(3) . . ?
C20 C19 H19 120.4 . . ?
C20 C19 C18 119.1(3) . . ?
C18 C19 H19 120.4 . . ?
F2 C31 S1 110.6(2) . . ?
F2 C31 F3 108.0(3) . . ?
F3 C31 S1 110.7(2) . . ?
F1 C31 S1 110.2(2) . . ?
F1 C31 F2 108.7(3) . . ?
F1 C31 F3 108.6(3) . . ?
N6 C26 C25 113.9(3) . . ?
N6 C26 C27 122.5(3) . . ?
C27 C26 C25 123.6(3) . . ?
C25 C24 H24 121.4 . . ?
C23 C24 C25 117.2(3) . . ?
C23 C24 H24 121.4 . . ?
N4 C16 H16 118.6 . . ?
N4 C16 C17 122.8(3) . . ?
C17 C16 H16 118.6 . . ?
N3 C11 C10 114.5(3) . . ?
N3 C11 C12 121.4(3) . . ?
C12 C11 C10 124.1(3) . . ?
N2 C6 C7 121.0(3) . . ?
N2 C6 C5 113.6(3) . . ?
C7 C6 C5 125.5(3) . . ?
N1 C5 C6 114.4(3) . . ?
N1 C5 C4 121.7(3) . . ?
C4 C5 C6 123.9(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 H4 120.7 . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(3) . . ?
C2 C1 H1 118.5 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.3 . . ?
C21 C22 H22 121.3 . . ?
C23 C22 H22 121.3 . . ?
C23 C22 C21 117.5(3) . . ?
N2 C10 C11 113.2(3) . . ?
N2 C10 C9 121.1(3) . . ?
C9 C10 C11 125.7(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.4 . . ?
C19 C18 H18 120.5 . . ?
C17 C18 C19 119.0(3) . . ?
C17 C18 H18 120.5 . . ?
N3 C15 H15 118.6 . . ?
N3 C15 C14 122.9(3) . . ?
C14 C15 H15 118.6 . . ?
N5 C21 C20 113.8(3) . . ?
N5 C21 C22 120.8(3) . . ?
C22 C21 C20 125.4(3) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 C26 118.6(3) . . ?
C28 C27 H27 120.7 . . ?
C24 C23 Cl2 118.8(3) . . ?
C24 C23 C22 122.2(3) . . ?
C22 C23 Cl2 119.0(3) . . ?
C7 C8 Cl1 119.5(3) . . ?
C7 C8 C9 121.5(3) . . ?
C9 C8 Cl1 119.0(3) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.8(3) . . ?
C18 C17 H17 120.6 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.2(4) . . ?
C29 C28 H28 120.4 . . ?
C15 C14 H14 120.9 . . ?
C13 C14 C15 118.2(3) . . ?
C13 C14 H14 120.9 . . ?
C12 C13 C14 119.2(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C10 C9 C8 117.8(3) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
N6 C30 H30 118.9 . . ?
N6 C30 C29 122.2(3) . . ?
C29 C30 H30 118.9 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.1(3) . . ?
C30 C29 H29 120.5 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?

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
Co01 N2 C6 C7 179.9(2) . . . . ?
Co01 N2 C6 C5 -0.6(3) . . . . ?
Co01 N2 C10 C11 -0.6(3) . . . . ?
Co01 N2 C10 C9 179.7(2) . . . . ?
Co01 N5 C25 C26 1.4(3) . . . . ?
Co01 N5 C25 C24 179.6(2) . . . . ?
Co01 N5 C21 C20 0.8(3) . . . . ?
Co01 N5 C21 C22 -179.8(2) . . . . ?
Co01 N6 C26 C25 -0.2(3) . . . . ?
Co01 N6 C26 C27 -179.8(3) . . . . ?
Co01 N6 C30 C29 179.8(3) . . . . ?
Co01 N3 C11 C10 1.3(3) . . . . ?
Co01 N3 C11 C12 179.9(3) . . . . ?
Co01 N3 C15 C14 180.0(3) . . . . ?
Co01 N1 C5 C6 0.7(3) . . . . ?
Co01 N1 C5 C4 179.7(3) . . . . ?
Co01 N1 C1 C2 178.9(3) . . . . ?
Co01 N4 C20 C19 179.4(3) . . . . ?
Co01 N4 C20 C21 -1.6(3) . . . . ?
Co01 N4 C16 C17 -178.5(3) . . . . ?
Cl1 C8 C9 C10 179.9(2) . . . . ?
O1 S1 C31 F2 177.0(2) . . . . ?
O1 S1 C31 F3 -63.3(2) . . . . ?
O1 S1 C31 F1 56.8(3) . . . . ?
O5 S2 C32 F4 63.6(2) . . . . ?
O5 S2 C32 F6 -57.0(3) . . . . ?
O5 S2 C32 F5 -176.8(2) . . . . ?
O2 S1 C31 F2 57.4(3) . . . . ?
O2 S1 C31 F3 177.1(2) . . . . ?
O2 S1 C31 F1 -62.7(3) . . . . ?
O3 S1 C31 F2 -63.6(3) . . . . ?
O3 S1 C31 F3 56.0(3) . . . . ?
O3 S1 C31 F1 176.2(2) . . . . ?
O6 S2 C32 F4 -176.6(2) . . . . ?
O6 S2 C32 F6 62.8(3) . . . . ?
O6 S2 C32 F5 -57.0(3) . . . . ?
O4 S2 C32 F4 -55.8(2) . . . . ?
O4 S2 C32 F6 -176.4(2) . . . . ?
O4 S2 C32 F5 63.8(2) . . . . ?
N2 C6 C5 N1 -0.1(4) . . . . ?
N2 C6 C5 C4 -179.1(3) . . . . ?
N2 C10 C9 C8 0.6(4) . . . . ?
N5 C25 C26 N6 -0.7(4) . . . . ?
N5 C25 C26 C27 178.9(3) . . . . ?
N5 C25 C24 C23 0.8(4) . . . . ?
N6 Co01 N2 C6 -88.9(2) . . . . ?
N6 Co01 N2 C10 90.9(2) . . . . ?
N6 Co01 N5 C25 -1.2(2) . . . . ?
N6 Co01 N5 C21 178.7(3) . . . . ?
N6 C26 C27 C28 -0.1(5) . . . . ?
N6 C30 C29 C28 0.3(6) . . . . ?
N3 Co01 N2 C6 -178.8(2) . . . . ?
N3 Co01 N2 C10 1.0(2) . . . . ?
N3 Co01 N5 C25 88.8(2) . . . . ?
N3 Co01 N5 C21 -91.4(2) . . . . ?
N3 C11 C10 N2 -0.5(4) . . . . ?
N3 C11 C10 C9 179.2(3) . . . . ?
N3 C11 C12 C13 0.9(5) . . . . ?
N3 C15 C14 C13 -0.6(6) . . . . ?
N1 Co01 N2 C6 0.8(2) . . . . ?
N1 Co01 N2 C10 -179.3(2) . . . . ?
N1 Co01 N5 C25 -91.0(2) . . . . ?
N1 Co01 N5 C21 88.9(2) . . . . ?
N1 C5 C4 C3 1.3(5) . . . . ?
N1 C1 C2 C3 1.3(6) . . . . ?
C7 C6 C5 N1 179.3(3) . . . . ?
C7 C6 C5 C4 0.3(5) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
N4 Co01 N2 C6 91.0(2) . . . . ?
N4 Co01 N2 C10 -89.1(2) . . . . ?
N4 Co01 N5 C25 178.8(3) . . . . ?
N4 Co01 N5 C21 -1.3(2) . . . . ?
N4 C20 C19 C18 -1.1(5) . . . . ?
N4 C20 C21 N5 0.6(4) . . . . ?
N4 C20 C21 C22 -178.7(3) . . . . ?
N4 C16 C17 C18 -0.3(6) . . . . ?
C25 N5 C21 C20 -179.3(3) . . . . ?
C25 N5 C21 C22 0.0(4) . . . . ?
C25 C26 C27 C28 -179.7(3) . . . . ?
C25 C24 C23 Cl2 179.6(2) . . . . ?
C25 C24 C23 C22 -1.2(5) . . . . ?
C20 N4 C16 C17 0.6(5) . . . . ?
C20 C19 C18 C17 1.3(6) . . . . ?
C19 C20 C21 N5 179.7(3) . . . . ?
C19 C20 C21 C22 0.3(5) . . . . ?
C19 C18 C17 C16 -0.6(6) . . . . ?
C26 N6 C30 C29 -0.4(5) . . . . ?
C26 C25 C24 C23 178.8(3) . . . . ?
C26 C27 C28 C29 0.0(5) . . . . ?
C24 C25 C26 N6 -178.8(3) . . . . ?
C24 C25 C26 C27 0.8(5) . . . . ?
C16 N4 C20 C19 0.1(5) . . . . ?
C16 N4 C20 C21 179.2(3) . . . . ?
C11 N3 C15 C14 0.2(5) . . . . ?
C11 C10 C9 C8 -179.1(3) . . . . ?
C11 C12 C13 C14 -1.3(6) . . . . ?
C6 N2 C10 C11 179.2(3) . . . . ?
C6 N2 C10 C9 -0.4(4) . . . . ?
C6 C7 C8 Cl1 179.7(2) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C6 C5 C4 C3 -179.7(3) . . . . ?
C5 N1 C1 C2 -0.8(5) . . . . ?
C5 C4 C3 C2 -0.9(6) . . . . ?
C4 C3 C2 C1 -0.4(6) . . . . ?
C1 N1 C5 C6 -179.5(3) . . . . ?
C1 N1 C5 C4 -0.5(5) . . . . ?
C10 N2 C6 C7 0.1(4) . . . . ?
C10 N2 C6 C5 179.5(3) . . . . ?
C10 C11 C12 C13 179.4(3) . . . . ?
C12 C11 C10 N2 -179.1(3) . . . . ?
C12 C11 C10 C9 0.6(5) . . . . ?
C15 N3 C11 C10 -179.0(3) . . . . ?
C15 N3 C11 C12 -0.4(5) . . . . ?
C15 C14 C13 C12 1.1(6) . . . . ?
C21 N5 C25 C26 -178.5(3) . . . . ?
C21 N5 C25 C24 -0.2(4) . . . . ?
C21 C20 C19 C18 180.0(3) . . . . ?
C21 C22 C23 Cl2 -179.7(2) . . . . ?
C21 C22 C23 C24 1.0(5) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C23 C22 C21 N5 -0.4(4) . . . . ?
C23 C22 C21 C20 178.9(3) . . . . ?
C8 C7 C6 N2 0.2(4) . . . . ?
C8 C7 C6 C5 -179.2(3) . . . . ?
C30 N6 C26 C25 180.0(3) . . . . ?
C30 N6 C26 C27 0.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.968(15)
2 0.032(15)

