# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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. 
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#######################################################################

data_SSICG-6
_database_code_depnum_ccdc_archive 'CCDC 2325939'
loop_
_audit_author_name
_audit_author_address
'Debajit Sarma'
;Indian Institute of Technology Patna
India
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H19 Co N7 O9'
_chemical_formula_weight         560.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   11.330(5)
_cell_length_b                   15.692(7)
_cell_length_c                   25.450(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4525(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    4380
_cell_measurement_theta_min      2.357
_cell_measurement_theta_max      26.020

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             2296
_exptl_transmission_factor_min   0.672
_exptl_transmission_factor_max   0.763
_exptl_crystal_size_max          0.521
_exptl_crystal_size_mid          0.422
_exptl_crystal_size_min          0.346
_exptl_absorpt_coefficient_mu    0.828
_shelx_estimated_absorpt_T_min   0.672
_shelx_estimated_absorpt_T_max   0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON II diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61420
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.357
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4380
_reflns_number_gt                3774
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex4 v2022 (Bruker, 2022)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+50.3447P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4380
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.1105
_refine_ls_wR_factor_ref         0.2039
_refine_ls_wR_factor_gt          0.1952
_refine_ls_goodness_of_fit_ref   1.400
_refine_ls_restrained_S_all      1.400
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.26454(8) 0.35177(6) 0.27580(3) 0.0141(2) Uani 1 1 d . . . . .
O3 O 0.6184(4) 0.7871(3) 0.27548(19) 0.0205(11) Uani 1 1 d . . . . .
O1 O 0.3700(5) 0.4348(3) 0.3186(2) 0.0244(12) Uani 1 1 d . . . . .
O4 O 0.6642(5) 0.8368(3) 0.3561(2) 0.0259(12) Uani 1 1 d . . . . .
O8 O 0.2390(5) 0.4476(3) 0.2180(2) 0.0268(12) Uani 1 1 d . . . . .
H8A H 0.244788 0.425423 0.187611 0.040 Uiso 1 1 d R U . . .
H8B H 0.168329 0.465513 0.219557 0.040 Uiso 1 1 d R U . . .
O7 O 0.1137(4) 0.3942(3) 0.31990(19) 0.0233(12) Uani 1 1 d . . . . .
H7A H 0.076141 0.431123 0.302082 0.035 Uiso 1 1 d R U . . .
H7B H 0.137049 0.421046 0.346978 0.035 Uiso 1 1 d R U . . .
O2 O 0.4981(5) 0.4834(3) 0.2578(2) 0.0294(13) Uani 1 1 d . . . . .
O9 O 0.1259(4) 0.2795(3) 0.2397(2) 0.0298(13) Uani 1 1 d . . . . .
H9A H 0.122699 0.291283 0.207168 0.045 Uiso 1 1 d R U . . .
H9B H 0.059956 0.296262 0.251888 0.045 Uiso 1 1 d R U . . .
N1 N 0.2938(5) 0.2552(4) 0.3334(2) 0.0187(13) Uani 1 1 d . . . . .
N4 N 0.3447(5) 0.0408(4) 0.4942(2) 0.0188(13) Uani 1 1 d . . . . .
N2 N 0.3596(6) -0.0306(4) 0.4201(2) 0.0250(15) Uani 1 1 d . . . . .
O6 O 0.4114(6) 0.5654(5) 0.4981(2) 0.0498(18) Uani 1 1 d . . . . .
N3 N 0.3717(6) -0.0878(4) 0.4612(2) 0.0280(16) Uani 1 1 d . . . . .
C1 C 0.4474(6) 0.4852(4) 0.3018(3) 0.0162(15) Uani 1 1 d . . . . .
N6 N 0.3787(6) -0.1838(5) 0.6505(3) 0.0328(17) Uani 1 1 d . . . . .
C8 C 0.6219(6) 0.7821(4) 0.3265(3) 0.0172(15) Uani 1 1 d . . . . .
C3 C 0.5338(6) 0.6327(4) 0.3170(3) 0.0177(15) Uani 1 1 d . . . . .
H3 H 0.543784 0.637174 0.280857 0.021 Uiso 1 1 calc R U . . .
N7 N 0.4890(7) 0.6121(4) 0.4816(2) 0.0338(17) Uani 1 1 d . . . . .
C7 C 0.4677(6) 0.5522(4) 0.3924(3) 0.0195(15) Uani 1 1 d . . . . .
H7 H 0.432044 0.504400 0.407072 0.023 Uiso 1 1 calc R U . . .
C2 C 0.4847(6) 0.5585(4) 0.3381(3) 0.0173(15) Uani 1 1 d . . . . .
C4 C 0.5684(6) 0.7006(4) 0.3494(3) 0.0171(15) Uani 1 1 d . . . . .
O5 O 0.5552(8) 0.6524(5) 0.5102(2) 0.077(3) Uani 1 1 d . . . . .
N5 N 0.3319(9) 0.1115(4) 0.5285(3) 0.037(2) Uani 1 1 d . . . . .
H5B H 0.266088 0.107002 0.545167 0.045 Uiso 1 1 d R U . . .
C11 C 0.3248(6) 0.1220(4) 0.4055(3) 0.0176(15) Uani 1 1 d . . . . .
C15 C 0.3611(6) -0.0445(5) 0.5056(3) 0.0193(15) Uani 1 1 d . . . . .
C5 C 0.5562(7) 0.6928(5) 0.4042(3) 0.0241(17) Uani 1 1 d . . . . .
H5 H 0.581350 0.735976 0.426609 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3424(6) 0.0465(5) 0.4403(3) 0.0198(16) Uani 1 1 d . . . . .
C6 C 0.5056(7) 0.6189(5) 0.4238(3) 0.0223(16) Uani 1 1 d . . . . .
C16 C 0.3638(7) -0.0872(5) 0.5575(3) 0.0211(16) Uani 1 1 d . . . . .
C10 C 0.3103(7) 0.1054(5) 0.3516(3) 0.0247(17) Uani 1 1 d . . . . .
H10 H 0.310829 0.049785 0.338903 0.030 Uiso 1 1 calc R U . . .
C13 C 0.3063(7) 0.2703(5) 0.3854(3) 0.0287(19) Uani 1 1 d . . . . .
H13 H 0.305842 0.326442 0.396981 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3199(7) 0.2056(5) 0.4223(3) 0.0249(18) Uani 1 1 d . . . . .
H12 H 0.325513 0.218582 0.457916 0.030 Uiso 1 1 calc R U . . .
C19 C 0.3792(8) -0.2214(5) 0.6029(3) 0.034(2) Uani 1 1 d . . . . .
H19 H 0.384946 -0.280437 0.601432 0.041 Uiso 1 1 calc R U . . .
C17 C 0.3633(8) -0.0485(5) 0.6063(3) 0.0313(19) Uani 1 1 d . . . . .
H17 H 0.358427 0.010437 0.609266 0.038 Uiso 1 1 calc R U . . .
C9 C 0.2954(7) 0.1731(5) 0.3180(3) 0.0235(17) Uani 1 1 d . . . . .
H9 H 0.285748 0.161512 0.282423 0.028 Uiso 1 1 calc R U . . .
C20 C 0.3717(8) -0.1767(5) 0.5560(3) 0.0308(19) Uani 1 1 d . . . . .
H20 H 0.371858 -0.205437 0.524025 0.037 Uiso 1 1 calc R U . . .
C18 C 0.3701(8) -0.0997(6) 0.6508(3) 0.036(2) Uani 1 1 d . . . . .
H18 H 0.368618 -0.072753 0.683334 0.044 Uiso 1 1 calc R U . . .
H5A H 0.393(12) 0.114(9) 0.544(5) 0.10(5) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.077(5) . ?
Co1 O3 2.119(5) 3_645 ?
Co1 O8 2.124(5) . ?
Co1 N1 2.134(6) . ?
Co1 O9 2.143(5) . ?
Co1 O7 2.150(5) . ?
O3 C8 1.300(8) . ?
O1 C1 1.256(8) . ?
O4 C8 1.239(8) . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8500 . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8501 . ?
O2 C1 1.260(9) . ?
O9 H9A 0.8500 . ?
O9 H9B 0.8500 . ?
N1 C9 1.347(9) . ?
N1 C13 1.351(9) . ?
N4 C14 1.375(9) . ?
N4 C15 1.383(9) . ?
N4 N5 1.419(9) . ?
N2 C14 1.329(9) . ?
N2 N3 1.385(8) . ?
O6 N7 1.220(9) . ?
N3 C15 1.324(9) . ?
C1 C2 1.535(9) . ?
N6 C18 1.322(11) . ?
N6 C19 1.346(11) . ?
C8 C4 1.532(9) . ?
C3 C2 1.398(10) . ?
C3 C4 1.402(9) . ?
C3 H3 0.9300 . ?
N7 O5 1.222(9) . ?
N7 C6 1.485(9) . ?
C7 C6 1.385(10) . ?
C7 C2 1.400(10) . ?
C7 H7 0.9300 . ?
C4 C5 1.407(10) . ?
N5 H5B 0.8603 . ?
N5 H5A 0.79(13) . ?
C11 C12 1.382(10) . ?
C11 C10 1.406(10) . ?
C11 C14 1.493(10) . ?
C15 C16 1.481(10) . ?
C5 C6 1.387(10) . ?
C5 H5 0.9300 . ?
C16 C17 1.382(10) . ?
C16 C20 1.408(11) . ?
C10 C9 1.374(10) . ?
C10 H10 0.9300 . ?
C13 C12 1.392(10) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C19 C20 1.387(11) . ?
C19 H19 0.9300 . ?
C17 C18 1.392(11) . ?
C17 H17 0.9300 . ?
C9 H9 0.9300 . ?
C20 H20 0.9300 . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O3 105.3(2) . 3_645 ?
O1 Co1 O8 89.9(2) . . ?
O3 Co1 O8 89.9(2) 3_645 . ?
O1 Co1 N1 89.7(2) . . ?
O3 Co1 N1 89.2(2) 3_645 . ?
O8 Co1 N1 178.8(2) . . ?
O1 Co1 O9 168.0(2) . . ?
O3 Co1 O9 86.65(19) 3_645 . ?
O8 Co1 O9 88.7(2) . . ?
N1 Co1 O9 91.9(2) . . ?
O1 Co1 O7 89.4(2) . . ?
O3 Co1 O7 165.22(19) 3_645 . ?
O8 Co1 O7 92.0(2) . . ?
N1 Co1 O7 89.1(2) . . ?
O9 Co1 O7 78.73(19) . . ?
C8 O3 Co1 128.6(4) . 3_655 ?
C1 O1 Co1 128.1(5) . . ?
Co1 O8 H8A 109.2 . . ?
Co1 O8 H8B 109.2 . . ?
H8A O8 H8B 104.5 . . ?
Co1 O7 H7A 109.3 . . ?
Co1 O7 H7B 109.2 . . ?
H7A O7 H7B 104.5 . . ?
Co1 O9 H9A 109.5 . . ?
Co1 O9 H9B 109.0 . . ?
H9A O9 H9B 104.5 . . ?
C9 N1 C13 116.8(6) . . ?
C9 N1 Co1 118.8(5) . . ?
C13 N1 Co1 124.4(5) . . ?
C14 N4 C15 105.9(6) . . ?
C14 N4 N5 124.2(6) . . ?
C15 N4 N5 129.9(6) . . ?
C14 N2 N3 108.2(6) . . ?
C15 N3 N2 107.6(6) . . ?
O1 C1 O2 127.4(6) . . ?
O1 C1 C2 117.3(6) . . ?
O2 C1 C2 115.2(6) . . ?
C18 N6 C19 116.3(7) . . ?
O4 C8 O3 125.3(6) . . ?
O4 C8 C4 120.0(6) . . ?
O3 C8 C4 114.7(6) . . ?
C2 C3 C4 121.3(6) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
O6 N7 O5 123.2(7) . . ?
O6 N7 C6 118.4(7) . . ?
O5 N7 C6 118.4(7) . . ?
C6 C7 C2 118.3(6) . . ?
C6 C7 H7 120.9 . . ?
C2 C7 H7 120.9 . . ?
C3 C2 C7 119.5(6) . . ?
C3 C2 C1 120.2(6) . . ?
C7 C2 C1 120.2(6) . . ?
C3 C4 C5 119.3(6) . . ?
C3 C4 C8 121.4(6) . . ?
C5 C4 C8 119.3(6) . . ?
N4 N5 H5B 109.1 . . ?
N4 N5 H5A 105(10) . . ?
H5B N5 H5A 120.8 . . ?
C12 C11 C10 118.3(6) . . ?
C12 C11 C14 125.1(6) . . ?
C10 C11 C14 116.6(6) . . ?
N3 C15 N4 109.3(6) . . ?
N3 C15 C16 121.8(6) . . ?
N4 C15 C16 128.8(6) . . ?
C6 C5 C4 118.0(6) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
N2 C14 N4 108.9(6) . . ?
N2 C14 C11 120.8(6) . . ?
N4 C14 C11 130.3(6) . . ?
C7 C6 C5 123.5(6) . . ?
C7 C6 N7 118.5(7) . . ?
C5 C6 N7 117.9(6) . . ?
C17 C16 C20 117.5(7) . . ?
C17 C16 C15 127.1(7) . . ?
C20 C16 C15 115.4(7) . . ?
C9 C10 C11 118.5(7) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
N1 C13 C12 123.1(7) . . ?
N1 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
C11 C12 C13 119.1(7) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
N6 C19 C20 123.5(7) . . ?
N6 C19 H19 118.2 . . ?
C20 C19 H19 118.2 . . ?
C16 C17 C18 118.6(7) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
N1 C9 C10 124.1(7) . . ?
N1 C9 H9 117.9 . . ?
C10 C9 H9 117.9 . . ?
C19 C20 C16 119.0(8) . . ?
C19 C20 H20 120.5 . . ?
C16 C20 H20 120.5 . . ?
N6 C18 C17 125.1(8) . . ?
N6 C18 H18 117.5 . . ?
C17 C18 H18 117.5 . . ?

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
C14 N2 N3 C15 0.2(9) . . . . ?
Co1 O1 C1 O2 -18.0(10) . . . . ?
Co1 O1 C1 C2 161.1(4) . . . . ?
Co1 O3 C8 O4 28.7(10) 3_655 . . . ?
Co1 O3 C8 C4 -151.1(4) 3_655 . . . ?
C4 C3 C2 C7 1.0(11) . . . . ?
C4 C3 C2 C1 179.9(6) . . . . ?
C6 C7 C2 C3 -2.8(11) . . . . ?
C6 C7 C2 C1 178.3(6) . . . . ?
O1 C1 C2 C3 -156.2(6) . . . . ?
O2 C1 C2 C3 23.0(9) . . . . ?
O1 C1 C2 C7 22.7(10) . . . . ?
O2 C1 C2 C7 -158.1(7) . . . . ?
C2 C3 C4 C5 1.7(11) . . . . ?
C2 C3 C4 C8 -179.8(6) . . . . ?
O4 C8 C4 C3 -171.6(7) . . . . ?
O3 C8 C4 C3 8.2(9) . . . . ?
O4 C8 C4 C5 6.9(10) . . . . ?
O3 C8 C4 C5 -173.2(6) . . . . ?
N2 N3 C15 N4 -1.2(8) . . . . ?
N2 N3 C15 C16 177.0(7) . . . . ?
C14 N4 C15 N3 1.7(8) . . . . ?
N5 N4 C15 N3 -178.4(8) . . . . ?
C14 N4 C15 C16 -176.3(7) . . . . ?
N5 N4 C15 C16 3.7(13) . . . . ?
C3 C4 C5 C6 -2.6(11) . . . . ?
C8 C4 C5 C6 178.9(7) . . . . ?
N3 N2 C14 N4 0.8(9) . . . . ?
N3 N2 C14 C11 -179.3(6) . . . . ?
C15 N4 C14 N2 -1.5(8) . . . . ?
N5 N4 C14 N2 178.5(7) . . . . ?
C15 N4 C14 C11 178.6(7) . . . . ?
N5 N4 C14 C11 -1.4(13) . . . . ?
C12 C11 C14 N2 -172.2(7) . . . . ?
C10 C11 C14 N2 9.0(10) . . . . ?
C12 C11 C14 N4 7.7(13) . . . . ?
C10 C11 C14 N4 -171.2(7) . . . . ?
C2 C7 C6 C5 1.9(12) . . . . ?
C2 C7 C6 N7 -179.4(7) . . . . ?
C4 C5 C6 C7 0.8(12) . . . . ?
C4 C5 C6 N7 -177.9(7) . . . . ?
O6 N7 C6 C7 -24.1(11) . . . . ?
O5 N7 C6 C7 154.5(8) . . . . ?
O6 N7 C6 C5 154.7(8) . . . . ?
O5 N7 C6 C5 -26.7(12) . . . . ?
N3 C15 C16 C17 174.4(8) . . . . ?
N4 C15 C16 C17 -7.9(13) . . . . ?
N3 C15 C16 C20 -3.3(11) . . . . ?
N4 C15 C16 C20 174.5(7) . . . . ?
C12 C11 C10 C9 1.9(11) . . . . ?
C14 C11 C10 C9 -179.2(7) . . . . ?
C9 N1 C13 C12 -0.2(12) . . . . ?
Co1 N1 C13 C12 176.9(6) . . . . ?
C10 C11 C12 C13 -2.9(12) . . . . ?
C14 C11 C12 C13 178.2(7) . . . . ?
N1 C13 C12 C11 2.2(13) . . . . ?
C18 N6 C19 C20 0.2(13) . . . . ?
C20 C16 C17 C18 -0.2(13) . . . . ?
C15 C16 C17 C18 -177.8(8) . . . . ?
C13 N1 C9 C10 -0.9(11) . . . . ?
Co1 N1 C9 C10 -178.2(6) . . . . ?
C11 C10 C9 N1 0.1(12) . . . . ?
N6 C19 C20 C16 0.4(14) . . . . ?
C17 C16 C20 C19 -0.4(13) . . . . ?
C15 C16 C20 C19 177.5(7) . . . . ?
C19 N6 C18 C17 -0.8(14) . . . . ?
C16 C17 C18 N6 0.9(15) . . . . ?

_refine_diff_density_max         0.732
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.131

####################################################################### 
# 
# 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_SSICG-7
_database_code_depnum_ccdc_archive 'CCDC 2325940'
loop_
_audit_author_name
_audit_author_address
'Debajit Sarma'
;Indian Institute of Technology Patna
India
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H15 Co N7 O7'
_chemical_formula_weight         524.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.0760(3)
_cell_length_b                   14.6490(5)
_cell_length_c                   16.6993(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.5580(10)
_cell_angle_gamma                90
_cell_volume                     2209.81(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    4473
_cell_measurement_theta_min      2.649
_cell_measurement_theta_max      26.407

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   0.797
_exptl_transmission_factor_max   0.881
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.156
_exptl_absorpt_coefficient_mu    0.835
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON II diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38040
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.649
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4473
_reflns_number_gt                3396
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex4 v2022 (Bruker, 2022)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+4.7137P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4473
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1022
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_restrained_S_all      1.186
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.32821(5) 0.83979(4) 0.16857(3) 0.02664(14) Uani 1 1 d . . . . .
O2 O 0.0166(3) 0.9150(2) 0.23471(15) 0.0554(9) Uani 1 1 d . . . . .
O1 O 0.2466(3) 0.8683(2) 0.27556(14) 0.0385(7) Uani 1 1 d . . . . .
O3 O 0.3346(3) 0.7349(2) 0.55159(15) 0.0397(7) Uani 1 1 d . . . . .
O4 O 0.1927(3) 0.7778(2) 0.64326(15) 0.0455(8) Uani 1 1 d . . . . .
O6 O -0.3289(4) 0.9687(3) 0.4323(2) 0.0761(12) Uani 1 1 d . . . . .
O5 O -0.2842(4) 0.9217(3) 0.5528(2) 0.0978(16) Uani 1 1 d . . . . .
O7 O 0.1711(3) 0.92610(19) 0.10952(15) 0.0381(7) Uani 1 1 d . . . . .
H7A H 0.092577 0.925081 0.133524 0.057 Uiso 1 1 d R U . . .
H7B H 0.144672 0.904754 0.062959 0.057 Uiso 1 1 d R U . . .
C17 C 1.2960(4) 0.4720(3) 0.4274(2) 0.0443(11) Uani 1 1 d . . . . .
H17 H 1.242970 0.460876 0.471304 0.053 Uiso 1 1 calc R U . . .
C18 C 1.4199(5) 0.4215(3) 0.4161(2) 0.0477(12) Uani 1 1 d . . . . .
H18 H 1.449310 0.376879 0.453915 0.057 Uiso 1 1 calc R U . . .
C15 C 1.1124(4) 0.5886(3) 0.3812(2) 0.0277(8) Uani 1 1 d . . . . .
C14 C 0.8949(4) 0.6502(3) 0.3542(2) 0.0286(8) Uani 1 1 d . . . . .
C11 C 0.7575(4) 0.6858(3) 0.3122(2) 0.0293(9) Uani 1 1 d . . . . .
C10 C 0.6660(4) 0.7387(3) 0.3537(2) 0.0381(10) Uani 1 1 d . . . . .
H10 H 0.688583 0.749089 0.408461 0.046 Uiso 1 1 calc R U . . .
C9 C 0.5403(4) 0.7765(3) 0.3138(2) 0.0389(10) Uani 1 1 d . . . . .
H9 H 0.481355 0.813438 0.342874 0.047 Uiso 1 1 calc R U . . .
C13 C 0.5826(4) 0.7069(3) 0.1971(2) 0.0441(11) Uani 1 1 d . . . . .
H13 H 0.552690 0.693007 0.143646 0.053 Uiso 1 1 calc R U . . .
C12 C 0.7118(4) 0.6683(3) 0.2320(2) 0.0456(11) Uani 1 1 d . . . . .
H12 H 0.767974 0.630737 0.201952 0.055 Uiso 1 1 calc R U . . .
C1 C 0.1148(4) 0.8886(3) 0.2867(2) 0.0348(9) Uani 1 1 d . . . . .
C2 C 0.0728(4) 0.8793(3) 0.3718(2) 0.0295(9) Uani 1 1 d . . . . .
C7 C -0.0656(4) 0.9086(3) 0.3896(2) 0.0331(9) Uani 1 1 d . . . . .
H7 H -0.132252 0.933732 0.349751 0.040 Uiso 1 1 calc R U . . .
C6 C -0.1025(4) 0.8999(3) 0.4671(2) 0.0306(9) Uani 1 1 d . . . . .
C5 C -0.0097(4) 0.8608(3) 0.5271(2) 0.0327(9) Uani 1 1 d . . . . .
H5 H -0.038266 0.854982 0.578900 0.039 Uiso 1 1 calc R U . . .
C4 C 0.1278(4) 0.8300(3) 0.5090(2) 0.0286(8) Uani 1 1 d . . . . .
C3 C 0.1683(4) 0.8399(3) 0.4317(2) 0.0305(8) Uani 1 1 d . . . . .
H3 H 0.260954 0.819842 0.419753 0.037 Uiso 1 1 calc R U . . .
N7 N -0.2500(4) 0.9323(3) 0.4854(2) 0.0485(10) Uani 1 1 d . . . . .
N1 N 0.4987(3) 0.7629(2) 0.23578(17) 0.0319(7) Uani 1 1 d . . . . .
N2 N 0.9204(3) 0.6450(2) 0.43293(17) 0.0336(8) Uani 1 1 d . . . . .
N3 N 1.0573(3) 0.6048(2) 0.44964(17) 0.0334(8) Uani 1 1 d . . . . .
N4 N 1.0139(3) 0.6173(2) 0.31951(16) 0.0274(7) Uani 1 1 d . . . . .
N5 N 1.0202(4) 0.6071(3) 0.23633(19) 0.0414(9) Uani 1 1 d . . . . .
H5A H 1.040166 0.551063 0.226550 0.050 Uiso 1 1 d R U . . .
N6 N 1.5009(3) 0.4326(2) 0.35397(18) 0.0343(8) Uani 1 1 d . . . . .
C8 C 0.2265(4) 0.7798(3) 0.5715(2) 0.0316(9) Uani 1 1 d . . . . .
C19 C 1.4588(4) 0.4989(3) 0.3024(3) 0.0428(11) Uani 1 1 d . . . . .
H19 H 1.514008 0.508573 0.259093 0.051 Uiso 1 1 calc R U . . .
C20 C 1.3379(4) 0.5539(3) 0.3096(3) 0.0400(10) Uani 1 1 d . . . . .
H20 H 1.314315 0.600301 0.272561 0.048 Uiso 1 1 calc R U . . .
C16 C 1.2514(4) 0.5395(3) 0.3725(2) 0.0305(9) Uani 1 1 d . . . . .
H5B H 1.081(5) 0.647(3) 0.221(3) 0.050(15) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.043(2) . ?
Co1 O7 2.082(2) . ?
Co1 N6 2.124(3) 2_755 ?
Co1 O4 2.135(3) 4_575 ?
Co1 N1 2.142(3) . ?
Co1 O3 2.244(3) 4_575 ?
Co1 C8 2.501(4) 4_575 ?
O2 C1 1.244(4) . ?
O1 C1 1.264(4) . ?
O3 C8 1.252(4) . ?
O4 C8 1.266(4) . ?
O6 N7 1.208(4) . ?
O5 N7 1.207(4) . ?
O7 H7A 0.8507 . ?
O7 H7B 0.8506 . ?
C17 C18 1.374(5) . ?
C17 C16 1.382(5) . ?
C17 H17 0.9300 . ?
C18 N6 1.338(5) . ?
C18 H18 0.9300 . ?
C15 N3 1.313(4) . ?
C15 N4 1.362(4) . ?
C15 C16 1.472(5) . ?
C14 N2 1.314(4) . ?
C14 N4 1.363(4) . ?
C14 C11 1.467(5) . ?
C11 C10 1.372(5) . ?
C11 C12 1.386(5) . ?
C10 C9 1.379(5) . ?
C10 H10 0.9300 . ?
C9 N1 1.337(5) . ?
C9 H9 0.9300 . ?
C13 N1 1.328(5) . ?
C13 C12 1.379(5) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C1 C2 1.513(5) . ?
C2 C3 1.384(5) . ?
C2 C7 1.387(5) . ?
C7 C6 1.375(5) . ?
C7 H7 0.9300 . ?
C6 C5 1.371(5) . ?
C6 N7 1.480(5) . ?
C5 C4 1.387(5) . ?
C5 H5 0.9300 . ?
C4 C3 1.385(5) . ?
C4 C8 1.501(5) . ?
C3 H3 0.9300 . ?
N2 N3 1.379(4) . ?
N4 N5 1.404(4) . ?
N5 H5A 0.8601 . ?
N5 H5B 0.86(4) . ?
N6 C19 1.329(5) . ?
C19 C20 1.376(5) . ?
C19 H19 0.9300 . ?
C20 C16 1.387(5) . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O7 90.02(10) . . ?
O1 Co1 N6 110.93(12) . 2_755 ?
O7 Co1 N6 90.33(11) . 2_755 ?
O1 Co1 O4 95.00(11) . 4_575 ?
O7 Co1 O4 92.35(11) . 4_575 ?
N6 Co1 O4 153.93(11) 2_755 4_575 ?
O1 Co1 N1 87.36(11) . . ?
O7 Co1 N1 174.22(12) . . ?
N6 Co1 N1 85.79(12) 2_755 . ?
O4 Co1 N1 93.02(12) 4_575 . ?
O1 Co1 O3 154.57(11) . 4_575 ?
O7 Co1 O3 87.59(10) . 4_575 ?
N6 Co1 O3 94.41(11) 2_755 4_575 ?
O4 Co1 O3 59.84(10) 4_575 4_575 ?
N1 Co1 O3 96.98(11) . 4_575 ?
O1 Co1 C8 124.58(12) . 4_575 ?
O7 Co1 C8 85.72(11) . 4_575 ?
N6 Co1 C8 124.30(13) 2_755 4_575 ?
O4 Co1 C8 30.39(11) 4_575 4_575 ?
N1 Co1 C8 100.01(12) . 4_575 ?
O3 Co1 C8 29.99(10) 4_575 4_575 ?
C1 O1 Co1 127.3(2) . . ?
C8 O3 Co1 86.4(2) . 4_576 ?
C8 O4 Co1 91.0(2) . 4_576 ?
Co1 O7 H7A 109.4 . . ?
Co1 O7 H7B 109.2 . . ?
H7A O7 H7B 104.5 . . ?
C18 C17 C16 119.0(4) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
N6 C18 C17 124.0(4) . . ?
N6 C18 H18 118.0 . . ?
C17 C18 H18 118.0 . . ?
N3 C15 N4 109.0(3) . . ?
N3 C15 C16 125.2(3) . . ?
N4 C15 C16 125.6(3) . . ?
N2 C14 N4 109.6(3) . . ?
N2 C14 C11 123.9(3) . . ?
N4 C14 C11 126.5(3) . . ?
C10 C11 C12 116.9(3) . . ?
C10 C11 C14 119.2(3) . . ?
C12 C11 C14 123.9(3) . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
N1 C9 C10 123.6(4) . . ?
N1 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
N1 C13 C12 123.4(4) . . ?
N1 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C13 C12 C11 119.7(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
O2 C1 O1 126.5(3) . . ?
O2 C1 C2 117.0(3) . . ?
O1 C1 C2 116.5(3) . . ?
C3 C2 C7 119.5(3) . . ?
C3 C2 C1 121.2(3) . . ?
C7 C2 C1 119.3(3) . . ?
C6 C7 C2 118.7(3) . . ?
C6 C7 H7 120.6 . . ?
C2 C7 H7 120.6 . . ?
C5 C6 C7 122.7(3) . . ?
C5 C6 N7 119.2(3) . . ?
C7 C6 N7 118.1(3) . . ?
C6 C5 C4 118.6(3) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 C8 120.4(3) . . ?
C5 C4 C8 119.8(3) . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
O5 N7 O6 123.6(4) . . ?
O5 N7 C6 118.1(4) . . ?
O6 N7 C6 118.3(3) . . ?
C13 N1 C9 116.4(3) . . ?
C13 N1 Co1 119.3(2) . . ?
C9 N1 Co1 123.7(3) . . ?
C14 N2 N3 107.1(3) . . ?
C15 N3 N2 108.2(3) . . ?
C15 N4 C14 106.0(3) . . ?
C15 N4 N5 129.0(3) . . ?
C14 N4 N5 124.6(3) . . ?
N4 N5 H5A 108.6 . . ?
N4 N5 H5B 108(3) . . ?
H5A N5 H5B 116.2 . . ?
C19 N6 C18 116.5(3) . . ?
C19 N6 Co1 121.5(3) . 2_745 ?
C18 N6 Co1 121.7(3) . 2_745 ?
O3 C8 O4 120.5(3) . . ?
O3 C8 C4 120.2(3) . . ?
O4 C8 C4 119.1(3) . . ?
O3 C8 Co1 63.58(19) . 4_576 ?
O4 C8 Co1 58.57(19) . 4_576 ?
C4 C8 Co1 162.2(3) . 4_576 ?
N6 C19 C20 123.6(4) . . ?
N6 C19 H19 118.2 . . ?
C20 C19 H19 118.2 . . ?
C19 C20 C16 119.4(4) . . ?
C19 C20 H20 120.3 . . ?
C16 C20 H20 120.3 . . ?
C17 C16 C20 117.4(3) . . ?
C17 C16 C15 118.9(3) . . ?
C20 C16 C15 123.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 C17 C18 N6 -0.9(7) . . . . ?
N2 C14 C11 C10 18.2(6) . . . . ?
N4 C14 C11 C10 -162.3(4) . . . . ?
N2 C14 C11 C12 -160.9(4) . . . . ?
N4 C14 C11 C12 18.6(6) . . . . ?
C12 C11 C10 C9 -4.2(6) . . . . ?
C14 C11 C10 C9 176.7(4) . . . . ?
C11 C10 C9 N1 1.7(7) . . . . ?
N1 C13 C12 C11 1.6(7) . . . . ?
C10 C11 C12 C13 2.6(6) . . . . ?
C14 C11 C12 C13 -178.2(4) . . . . ?
Co1 O1 C1 O2 -17.2(6) . . . . ?
Co1 O1 C1 C2 162.4(3) . . . . ?
O2 C1 C2 C3 172.0(4) . . . . ?
O1 C1 C2 C3 -7.7(6) . . . . ?
O2 C1 C2 C7 -6.4(6) . . . . ?
O1 C1 C2 C7 173.9(4) . . . . ?
C3 C2 C7 C6 1.7(6) . . . . ?
C1 C2 C7 C6 -179.9(4) . . . . ?
C2 C7 C6 C5 -2.1(6) . . . . ?
C2 C7 C6 N7 179.4(4) . . . . ?
C7 C6 C5 C4 1.0(6) . . . . ?
N7 C6 C5 C4 179.5(3) . . . . ?
C6 C5 C4 C3 0.4(6) . . . . ?
C6 C5 C4 C8 -174.8(3) . . . . ?
C7 C2 C3 C4 -0.4(6) . . . . ?
C1 C2 C3 C4 -178.7(4) . . . . ?
C5 C4 C3 C2 -0.7(6) . . . . ?
C8 C4 C3 C2 174.5(4) . . . . ?
C5 C6 N7 O5 -1.1(6) . . . . ?
C7 C6 N7 O5 177.5(4) . . . . ?
C5 C6 N7 O6 178.2(4) . . . . ?
C7 C6 N7 O6 -3.3(6) . . . . ?
C12 C13 N1 C9 -4.2(6) . . . . ?
C12 C13 N1 Co1 167.0(4) . . . . ?
C10 C9 N1 C13 2.5(6) . . . . ?
C10 C9 N1 Co1 -168.3(3) . . . . ?
N4 C14 N2 N3 -2.0(4) . . . . ?
C11 C14 N2 N3 177.5(3) . . . . ?
N4 C15 N3 N2 -0.1(4) . . . . ?
C16 C15 N3 N2 -174.7(3) . . . . ?
C14 N2 N3 C15 1.3(4) . . . . ?
N3 C15 N4 C14 -1.1(4) . . . . ?
C16 C15 N4 C14 173.5(3) . . . . ?
N3 C15 N4 N5 -174.3(4) . . . . ?
C16 C15 N4 N5 0.2(6) . . . . ?
N2 C14 N4 C15 1.9(4) . . . . ?
C11 C14 N4 C15 -177.6(4) . . . . ?
N2 C14 N4 N5 175.6(4) . . . . ?
C11 C14 N4 N5 -4.0(6) . . . . ?
C17 C18 N6 C19 2.1(7) . . . . ?
C17 C18 N6 Co1 -171.0(4) . . . 2_745 ?
Co1 O3 C8 O4 14.5(4) 4_576 . . . ?
Co1 O3 C8 C4 -160.2(3) 4_576 . . . ?
Co1 O4 C8 O3 -15.2(4) 4_576 . . . ?
Co1 O4 C8 C4 159.5(3) 4_576 . . . ?
C3 C4 C8 O3 -10.7(6) . . . . ?
C5 C4 C8 O3 164.5(4) . . . . ?
C3 C4 C8 O4 174.6(4) . . . . ?
C5 C4 C8 O4 -10.3(6) . . . . ?
C3 C4 C8 Co1 -108.1(9) . . . 4_576 ?
C5 C4 C8 Co1 67.1(10) . . . 4_576 ?
C18 N6 C19 C20 -0.9(6) . . . . ?
Co1 N6 C19 C20 172.2(3) 2_745 . . . ?
N6 C19 C20 C16 -1.5(7) . . . . ?
C18 C17 C16 C20 -1.6(6) . . . . ?
C18 C17 C16 C15 175.3(4) . . . . ?
C19 C20 C16 C17 2.7(6) . . . . ?
C19 C20 C16 C15 -174.0(4) . . . . ?
N3 C15 C16 C17 30.7(6) . . . . ?
N4 C15 C16 C17 -143.0(4) . . . . ?
N3 C15 C16 C20 -152.6(4) . . . . ?
N4 C15 C16 C20 33.7(6) . . . . ?

_refine_diff_density_max         0.356
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.078

