# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

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

data_CSMCRI-20
_database_code_depnum_ccdc_archive 'CCDC 2191473'
loop_
_audit_author_name
_audit_author_address
'Subhadip Neogi'
;CSIR CSMCRI
India
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_audit_creation_date             2022-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C22 H13 Co N5 O4 S2'
_chemical_formula_sum            'C22 H13 Co N5 O4 S2'
_chemical_formula_weight         534.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z'
3 'x+1/2, -y, -z+1/2'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z'
7 '-x-1/2, y, z-1/2'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   17.201(2)
_cell_length_b                   18.3962(18)
_cell_length_c                   16.721(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5291.1(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    115413
_cell_measurement_temperature    423(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.03
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.9703
_exptl_absorpt_correction_T_min  0.5182
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular_block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.036
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.2937
_diffrn_reflns_av_unetI/netI     0.1143
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            115413
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.03
_diffrn_ambient_temperature      423.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3096
_reflns_number_total             6543
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         4.206
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.245
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6543
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2180
_refine_ls_R_factor_gt           0.1113
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1963P)²+44.8567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2922
_refine_ls_wR_factor_ref         0.3814
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14), C19(H19),
 C20(H20), C21(H21), C22(H22)
2.b X=CH2 refined with riding coordinates:
 N9(H9a,H9b)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Co1 Co 0.96573(6) 0.43617(6) 0.59292(6) 0.0222(4) Uani 1 d . . .
S1 S 0.54213(13) 0.50856(13) 0.64667(15) 0.0352(6) Uani 1 d . . .
S2 S 0.39173(13) 0.37234(13) 0.52752(15) 0.0366(6) Uani 1 d . . .
O1 O 0.9646(3) 0.5421(3) 0.6159(4) 0.0286(13) Uani 1 d . . .
O2 O 0.9581(4) 0.4042(3) 0.7203(4) 0.0327(14) Uani 1 d . . .
O3 O 0.9670(4) 0.3240(3) 0.6239(4) 0.0344(15) Uani 1 d . . .
O5 O 0.9617(3) 0.4045(3) 0.4776(3) 0.0286(13) Uani 1 d . . .
N6 N 0.0920(4) 0.4326(3) 0.5960(4) 0.0233(14) Uani 1 d . . .
N1 N 0.8420(4) 0.4416(4) 0.5903(4) 0.0287(16) Uani 1 d . . .
N2 N 0.3815(4) 0.4816(4) 0.6284(5) 0.0377(19) Uani 1 d . . .
N3 N 0.5518(4) 0.4002(4) 0.5454(4) 0.0319(17) Uani 1 d . . .
C1 C 1.0037(5) 0.5955(4) 0.5887(5) 0.0265(18) Uani 1 d . . .
C2 C 1.0103(5) 0.6611(5) 0.6405(5) 0.0300(19) Uani 1 d . . .
C3 C 1.0374(6) 0.7261(5) 0.6121(6) 0.040(2) Uani 1 d . . .
C4 C 1.0449(6) 0.7875(5) 0.6640(6) 0.037(2) Uani 1 d . . .
H4 H 1.0603 0.8324 0.6439 0.045 Uiso 1 calc . . R
C5 C 1.0290(5) 0.7791(5) 0.7440(6) 0.037(2) Uani 1 d . . .
C6 C 1.0037(7) 0.7110(5) 0.7754(6) 0.042(2) Uani 1 d . . .
H1 H 0.9935 0.7051 0.8297 0.051 Uiso 1 calc . . R
C7 C 0.9947(6) 0.6543(5) 0.7222(6) 0.042(2) Uani 1 d . . .
H2 H 0.9777 0.6096 0.7415 0.050 Uiso 1 calc . . R
C8 C 1.0356(5) 0.8397(5) 0.8027(5) 0.0295(18) Uani 1 d . . .
N9 N 1.0415(16) 0.7471(12) 0.5345(12) 0.181(12) Uani 1 d . . .
H9A H 1.0260 0.7182 0.4973 0.218 Uiso 1 calc . . R
H9B H 1.0595 0.7893 0.5224 0.218 Uiso 1 calc . . R
C10 C 0.8026(5) 0.4892(5) 0.6327(6) 0.037(2) Uani 1 d . . .
H13 H 0.8305 0.5218 0.6641 0.045 Uiso 1 calc . . R
C11 C 0.7219(5) 0.4940(5) 0.6336(6) 0.039(2) Uani 1 d . . .
H6 H 0.6971 0.5292 0.6643 0.046 Uiso 1 calc . . R
C12 C 0.6794(5) 0.4462(5) 0.5885(5) 0.0290(19) Uani 1 d . . .
C13 C 0.7200(5) 0.3920(6) 0.5443(6) 0.042(2) Uani 1 d . . .
H8 H 0.6932 0.3570 0.5151 0.051 Uiso 1 calc . . R
C14 C 0.8001(6) 0.3929(6) 0.5460(6) 0.043(2) Uani 1 d . . .
H7 H 0.8269 0.3588 0.5155 0.051 Uiso 1 calc . . R
C15 C 0.5937(5) 0.4452(5) 0.5881(5) 0.0281(18) Uani 1 d . . .
C16 C 0.4580(5) 0.4689(5) 0.6117(5) 0.032(2) Uani 1 d . . .
C17 C 0.3391(5) 0.4348(5) 0.5874(5) 0.0288(19) Uani 1 d . . .
C18 C 0.2535(5) 0.4325(4) 0.5901(5) 0.0286(18) Uani 1 d . . .
C19 C 0.2105(5) 0.3825(5) 0.5473(6) 0.034(2) Uani 1 d . . .
H12 H 0.2353 0.3481 0.5154 0.041 Uiso 1 calc . . R
C20 C 0.1301(5) 0.3839(5) 0.5524(5) 0.0295(19) Uani 1 d . . .
H11 H 0.1017 0.3493 0.5241 0.035 Uiso 1 calc . . R
C21 C 0.1338(5) 0.4801(5) 0.6380(6) 0.032(2) Uani 1 d . . .
H9 H 0.1073 0.5136 0.6695 0.038 Uiso 1 calc . . R
C22 C 0.2136(5) 0.4827(5) 0.6381(5) 0.033(2) Uani 1 d . . .
H10 H 0.2403 0.5166 0.6689 0.039 Uiso 1 calc . . R
C23 C 0.4751(5) 0.4128(5) 0.5611(6) 0.0305(19) Uani 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 1.987(6) . ?
Co1 O2 2.213(6) . ?
Co1 O3 2.128(6) . ?
Co1 O5 2.015(6) . ?
Co1 N6 2.173(7) 1_655 ?
Co1 N1 2.131(7) . ?
Co1 C8 2.490(9) 4_746 ?
S1 C15 1.762(9) . ?
S1 C16 1.723(9) . ?
S2 C17 1.772(9) . ?
S2 C23 1.710(9) . ?
O1 C1 1.275(10) . ?
O2 C8 1.252(11) 4_746 ?
O3 C8 1.261(11) 4_746 ?
O5 C1 1.259(10) 5_766 ?
N6 Co1 2.173(7) 1_455 ?
N6 C20 1.329(11) . ?
N6 C21 1.332(11) . ?
N1 C10 1.315(11) . ?
N1 C14 1.368(11) . ?
N2 C16 1.365(11) . ?
N2 C17 1.319(11) . ?
N3 C15 1.309(11) . ?
N3 C23 1.366(10) . ?
C1 O5 1.259(10) 5_766 ?
C1 C2 1.490(12) . ?
C2 C3 1.368(13) . ?
C2 C7 1.398(13) . ?
C3 C4 1.430(13) . ?
C3 N9 1.35(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(14) . ?
C5 C6 1.426(13) . ?
C5 C8 1.490(12) . ?
C6 H1 0.9300 . ?
C6 C7 1.381(14) . ?
C7 H2 0.9300 . ?
C8 Co1 2.490(9) 4_756 ?
C8 O2 1.252(11) 4_756 ?
C8 O3 1.261(11) 4_756 ?
N9 H9A 0.8600 . ?
N9 H9B 0.8600 . ?
C10 H13 0.9300 . ?
C10 C11 1.391(12) . ?
C11 H6 0.9300 . ?
C11 C12 1.369(13) . ?
C12 C13 1.424(13) . ?
C12 C15 1.475(11) . ?
C13 H8 0.9300 . ?
C13 C14 1.378(13) . ?
C14 H7 0.9300 . ?
C16 C23 1.366(14) . ?
C17 C18 1.475(12) . ?
C18 C19 1.379(12) . ?
C18 C22 1.404(12) . ?
C19 H12 0.9300 . ?
C19 C20 1.387(12) . ?
C20 H11 0.9300 . ?
C21 H9 0.9300 . ?
C21 C22 1.373(12) . ?
C22 H10 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 O2 94.2(2) . . ?
O1 Co1 O3 154.7(3) . . ?
O1 Co1 O5 117.9(2) . . ?
O1 Co1 N6 92.0(2) . 1_655 ?
O1 Co1 N1 87.0(3) . . ?
O1 Co1 C8 124.3(3) . 4_746 ?
O2 Co1 C8 30.2(3) . 4_746 ?
O3 Co1 O2 60.6(2) . . ?
O3 Co1 N6 87.4(2) . 1_655 ?
O3 Co1 C8 30.4(3) . 4_746 ?
O5 Co1 O2 147.3(2) . . ?
O5 Co1 O3 87.3(2) . . ?
O5 Co1 N6 92.8(2) . 1_655 ?
O5 Co1 N1 87.7(3) . . ?
O5 Co1 C8 117.7(3) . 4_746 ?
N6 Co1 O2 91.6(2) 1_655 . ?
N6 Co1 C8 88.4(3) 1_655 4_746 ?
N1 Co1 O2 88.4(3) . . ?
N1 Co1 O3 93.4(3) . . ?
N1 Co1 N6 179.0(3) . 1_655 ?
N1 Co1 C8 92.2(3) . 4_746 ?
C16 S1 C15 87.3(4) . . ?
C23 S2 C17 87.7(4) . . ?
C1 O1 Co1 133.0(6) . . ?
C8 O2 Co1 87.2(5) 4_746 . ?
C8 O3 Co1 90.8(5) 4_746 . ?
C1 O5 Co1 145.7(6) 5_766 . ?
C20 N6 Co1 120.0(5) . 1_455 ?
C20 N6 C21 117.7(7) . . ?
C21 N6 Co1 122.2(6) . 1_455 ?
C10 N1 Co1 122.3(6) . . ?
C10 N1 C14 117.2(8) . . ?
C14 N1 Co1 120.5(6) . . ?
C17 N2 C16 108.4(8) . . ?
C15 N3 C23 108.7(7) . . ?
O1 C1 C2 117.2(8) . . ?
O5 C1 O1 124.3(8) 5_766 . ?
O5 C1 C2 118.5(7) 5_766 . ?
C3 C2 C1 122.1(8) . . ?
C3 C2 C7 118.9(8) . . ?
C7 C2 C1 118.7(8) . . ?
C2 C3 C4 120.6(9) . . ?
N9 C3 C2 126.8(12) . . ?
N9 C3 C4 110.6(12) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.9(8) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 121.3(8) . . ?
C4 C5 C8 122.8(8) . . ?
C6 C5 C8 115.9(9) . . ?
C5 C6 H1 121.4 . . ?
C7 C6 C5 117.4(9) . . ?
C7 C6 H1 121.3 . . ?
C2 C7 H2 118.6 . . ?
C6 C7 C2 122.7(9) . . ?
C6 C7 H2 118.7 . . ?
O2 C8 Co1 62.6(4) 4_756 4_756 ?
O2 C8 C5 120.9(8) 4_756 . ?
O3 C8 Co1 58.7(4) 4_756 4_756 ?
O3 C8 O2 121.2(8) 4_756 4_756 ?
O3 C8 C5 117.8(8) 4_756 . ?
C5 C8 Co1 174.2(6) . 4_756 ?
C3 N9 H9A 120.1 . . ?
C3 N9 H9B 119.9 . . ?
H9A N9 H9B 120.0 . . ?
N1 C10 H13 117.8 . . ?
N1 C10 C11 124.2(9) . . ?
C11 C10 H13 117.9 . . ?
C10 C11 H6 120.4 . . ?
C12 C11 C10 119.0(9) . . ?
C12 C11 H6 120.6 . . ?
C11 C12 C13 118.3(8) . . ?
C11 C12 C15 122.9(8) . . ?
C13 C12 C15 118.6(8) . . ?
C12 C13 H8 121.0 . . ?
C14 C13 C12 118.1(9) . . ?
C14 C13 H8 120.9 . . ?
N1 C14 C13 123.1(9) . . ?
N1 C14 H7 118.4 . . ?
C13 C14 H7 118.5 . . ?
N3 C15 S1 116.4(6) . . ?
N3 C15 C12 124.1(8) . . ?
C12 C15 S1 119.5(6) . . ?
N2 C16 S1 131.9(8) . . ?
N2 C16 C23 117.5(8) . . ?
C23 C16 S1 110.5(6) . . ?
N2 C17 S2 115.7(6) . . ?
N2 C17 C18 123.7(8) . . ?
C18 C17 S2 120.5(6) . . ?
C19 C18 C17 122.6(8) . . ?
C19 C18 C22 118.3(8) . . ?
C22 C18 C17 119.1(8) . . ?
C18 C19 H12 120.3 . . ?
C18 C19 C20 119.4(9) . . ?
C20 C19 H12 120.3 . . ?
N6 C20 C19 122.5(8) . . ?
N6 C20 H11 118.7 . . ?
C19 C20 H11 118.7 . . ?
N6 C21 H9 117.9 . . ?
N6 C21 C22 124.3(8) . . ?
C22 C21 H9 117.7 . . ?
C18 C22 H10 121.2 . . ?
C21 C22 C18 117.7(8) . . ?
C21 C22 H10 121.1 . . ?
N3 C23 S2 132.3(7) . . ?
N3 C23 C16 117.0(8) . . ?
C16 C23 S2 110.6(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
Co1 O1 C1 O5 21.9(13) . . . 5_766 ?
Co1 O1 C1 C2 -156.1(6) . . . . ?
Co1 N6 C20 C19 175.1(7) 1_455 . . . ?
Co1 N6 C21 C22 -176.0(7) 1_455 . . . ?
Co1 N1 C10 C11 -179.2(8) . . . . ?
Co1 N1 C14 C13 177.5(8) . . . . ?
S1 C16 C23 S2 179.0(5) . . . . ?
S1 C16 C23 N3 -2.3(11) . . . . ?
S2 C17 C18 C19 0.3(12) . . . . ?
S2 C17 C18 C22 -179.9(7) . . . . ?
O1 Co1 O2 C8 -176.1(5) . . . 4_746 ?
O1 Co1 O3 C8 1.9(8) . . . 4_746 ?
O1 Co1 O5 C1 64.9(10) . . . 5_766 ?
O1 Co1 N1 C10 -29.4(7) . . . . ?
O1 Co1 N1 C14 153.1(7) . . . . ?
O1 C1 C2 C3 -167.1(9) . . . . ?
O1 C1 C2 C7 18.6(13) . . . . ?
O2 Co1 O1 C1 136.5(8) . . . . ?
O2 Co1 O3 C8 -2.2(5) . . . 4_746 ?
O2 Co1 O5 C1 -126.2(9) . . . 5_766 ?
O2 Co1 N1 C10 65.0(7) . . . . ?
O2 Co1 N1 C14 -112.5(7) . . . . ?
O3 Co1 O1 C1 133.0(8) . . . . ?
O3 Co1 O2 C8 2.2(5) . . . 4_746 ?
O3 Co1 O5 C1 -116.1(10) . . . 5_766 ?
O3 Co1 N1 C10 125.3(7) . . . . ?
O3 Co1 N1 C14 -52.2(7) . . . . ?
O5 Co1 O1 C1 -49.5(8) . . . . ?
O5 Co1 O2 C8 13.8(7) . . . 4_746 ?
O5 Co1 O3 C8 -176.0(5) . . . 4_746 ?
O5 Co1 N1 C10 -147.5(7) . . . . ?
O5 Co1 N1 C14 35.0(7) . . . . ?
O5 C1 C2 C3 14.8(13) 5_766 . . . ?
O5 C1 C2 C7 -159.5(9) 5_766 . . . ?
N6 Co1 O1 C1 44.7(8) 1_655 . . . ?
N6 Co1 O2 C8 -83.9(5) 1_655 . . 4_746 ?
N6 Co1 O3 C8 91.1(5) 1_655 . . 4_746 ?
N6 Co1 O5 C1 -28.8(10) 1_655 . . 5_766 ?
N6 Co1 N1 C10 -30(16) 1_655 . . . ?
N6 Co1 N1 C14 152(15) 1_655 . . . ?
N6 C21 C22 C18 0.5(14) . . . . ?
N1 Co1 O1 C1 -135.3(8) . . . . ?
N1 Co1 O2 C8 97.0(5) . . . 4_746 ?
N1 Co1 O3 C8 -88.5(5) . . . 4_746 ?
N1 Co1 O5 C1 150.3(10) . . . 5_766 ?
N1 C10 C11 C12 0.7(16) . . . . ?
N2 C16 C23 S2 1.9(11) . . . . ?
N2 C16 C23 N3 -179.4(8) . . . . ?
N2 C17 C18 C19 -179.3(9) . . . . ?
N2 C17 C18 C22 0.4(13) . . . . ?
C1 C2 C3 C4 -178.4(9) . . . . ?
C1 C2 C3 N9 19(2) . . . . ?
C1 C2 C7 C6 176.2(10) . . . . ?
C2 C3 C4 C5 4.0(15) . . . . ?
C3 C2 C7 C6 1.7(16) . . . . ?
C3 C4 C5 C6 -1.5(15) . . . . ?
C3 C4 C5 C8 179.7(9) . . . . ?
C4 C5 C6 C7 -0.8(16) . . . . ?
C4 C5 C8 Co1 139(6) . . . 4_756 ?
C4 C5 C8 O2 13.5(14) . . . 4_756 ?
C4 C5 C8 O3 -168.0(9) . . . 4_756 ?
C5 C6 C7 C2 0.7(17) . . . . ?
C6 C5 C8 Co1 -40(7) . . . 4_756 ?
C6 C5 C8 O2 -165.4(9) . . . 4_756 ?
C6 C5 C8 O3 13.1(12) . . . 4_756 ?
C7 C2 C3 C4 -4.1(15) . . . . ?
C7 C2 C3 N9 -166.5(18) . . . . ?
C8 Co1 O1 C1 134.1(7) 4_746 . . . ?
C8 Co1 O5 C1 -118.4(10) 4_746 . . 5_766 ?
C8 Co1 N1 C10 94.9(7) 4_746 . . . ?
C8 Co1 N1 C14 -82.6(7) 4_746 . . . ?
C8 C5 C6 C7 178.2(9) . . . . ?
N9 C3 C4 C5 169.0(15) . . . . ?
C10 N1 C14 C13 -0.1(15) . . . . ?
C10 C11 C12 C13 1.7(15) . . . . ?
C10 C11 C12 C15 177.5(9) . . . . ?
C11 C12 C13 C14 -3.2(15) . . . . ?
C11 C12 C15 S1 0.8(12) . . . . ?
C11 C12 C15 N3 179.8(9) . . . . ?
C12 C13 C14 N1 2.5(16) . . . . ?
C13 C12 C15 S1 176.6(7) . . . . ?
C13 C12 C15 N3 -4.4(13) . . . . ?
C14 N1 C10 C11 -1.6(15) . . . . ?
C15 S1 C16 N2 177.1(10) . . . . ?
C15 S1 C16 C23 0.5(7) . . . . ?
C15 N3 C23 S2 -178.4(8) . . . . ?
C15 N3 C23 C16 3.3(12) . . . . ?
C15 C12 C13 C14 -179.2(9) . . . . ?
C16 S1 C15 N3 1.4(7) . . . . ?
C16 S1 C15 C12 -179.5(7) . . . . ?
C16 N2 C17 S2 0.7(10) . . . . ?
C16 N2 C17 C18 -179.6(8) . . . . ?
C17 S2 C23 N3 -179.5(10) . . . . ?
C17 S2 C23 C16 -1.1(7) . . . . ?
C17 N2 C16 S1 -178.1(8) . . . . ?
C17 N2 C16 C23 -1.7(12) . . . . ?
C17 C18 C19 C20 -179.6(8) . . . . ?
C17 C18 C22 C21 178.8(8) . . . . ?
C18 C19 C20 N6 1.2(14) . . . . ?
C19 C18 C22 C21 -1.5(13) . . . . ?
C20 N6 C21 C22 1.3(13) . . . . ?
C21 N6 C20 C19 -2.2(13) . . . . ?
C22 C18 C19 C20 0.7(13) . . . . ?
C23 S2 C17 N2 0.2(7) . . . . ?
C23 S2 C17 C18 -179.5(7) . . . . ?
C23 N3 C15 S1 -2.8(10) . . . . ?
C23 N3 C15 C12 178.2(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 0.291 197.5 40.6 ?
2 0.250 0.250 0.791 197.5 39.3 ?
3 0.250 0.750 0.718 168.0 48.3 ?
4 0.250 0.750 0.218 168.0 46.5 ?
5 0.750 0.750 0.709 197.5 39.2 ?
6 0.750 0.750 0.209 197.5 40.5 ?
7 0.750 0.250 0.282 168.0 46.6 ?
8 0.750 0.250 0.782 168.0 48.3 ?


_olex2_submission_special_instructions 'No special instructions were received'
