# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_210819c_auto
_database_code_depnum_ccdc_archive 'CCDC 2238686'
loop_
_audit_author_name
_audit_author_address
'Sukhendu Mandal'
;IISERTVM
India
;
_audit_update_record             
;
2023-01-30 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;
_audit_creation_date             2022-12-26
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H24 Co N4 O6, H2 O, C2 N O'
_chemical_formula_sum            'C39 H26 Co N5 O8'
_chemical_formula_weight         751.58
_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 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4934(4)
_cell_length_b                   12.7660(4)
_cell_length_c                   15.1031(6)
_cell_angle_alpha                75.989(3)
_cell_angle_beta                 80.082(3)
_cell_angle_gamma                71.663(3)
_cell_volume                     1676.56(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5912
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      134.102
_cell_measurement_theta_min      6.064
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.712
_exptl_absorpt_coefficient_mu    4.559
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17702
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.051
_diffrn_reflns_theta_max         67.051
_diffrn_reflns_theta_min         3.032
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5343
_reflns_number_total             5912
_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       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_refine_diff_density_max         1.300
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         5912
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.067
_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)+(0.0929P)²+2.9778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1728
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 C19-N2
 1.485 with sigma of 0.02
 N2-C37
 1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C19 \\sim N2 \\sim C37 \\sim O7: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
4.a Free rotating group:
 O3(H3A,H3B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C12(H12), C14(H14), C18(H18), C20(H20), C24(H24), C26(H26),
 C30(H30), C38(H38), C5(H5), C21(H21), C11(H11), C23(H23), C3(H3), C25(H25),
 C13(H13), C27(H27), C7(H7), C29(H29), C15(H15), C31(H31), C2(H2)
4.c Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.35744(6) 0.41648(4) 0.56705(4) 0.01500(18) Uani 1 1 d . . . . .
O1 O 0.3141(3) -0.5533(2) 1.43435(17) 0.0234(6) Uani 1 1 d . . . . .
O4 O 0.4859(3) -0.4620(2) 1.3901(2) 0.0281(6) Uani 1 1 d . . . . .
O6 O 0.2095(3) 0.3176(2) 0.60727(19) 0.0300(6) Uani 1 1 d . . . . .
O8 O -0.6114(3) -0.4129(3) 0.8803(2) 0.0336(7) Uani 1 1 d . . . . .
H8 H -0.679811 -0.424753 0.858940 0.050 Uiso 1 1 calc R U . . .
O2 O 0.2907(3) 0.3422(2) 0.7250(2) 0.0349(7) Uani 1 1 d . . . . .
N1 N 0.2001(3) 0.5763(2) 0.5765(2) 0.0192(6) Uani 1 1 d . . . . .
N4 N -0.0935(4) 0.8976(3) 0.5896(2) 0.0280(7) Uani 1 1 d . . . . .
N5 N -0.4772(4) 1.2595(3) 0.5520(2) 0.0237(7) Uani 1 1 d . . . . .
N3 N -0.1890(4) 0.9365(3) 0.5348(2) 0.0316(8) Uani 1 1 d . . . . .
O5 O -0.5961(4) -0.2986(3) 0.7435(2) 0.0467(9) Uani 1 1 d . . . . .
C1 C 0.1798(4) -0.4493(3) 1.2707(3) 0.0215(8) Uani 1 1 d . . . . .
H1 H 0.127037 -0.490665 1.318134 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1283(4) -0.0131(3) 0.8489(3) 0.0253(8) Uani 1 1 d . . . . .
C6 C 0.2249(4) 0.6453(3) 0.6218(3) 0.0223(8) Uani 1 1 d . . . . .
H6 H 0.312988 0.620800 0.651982 0.027 Uiso 1 1 calc R U . . .
C8 C -0.1686(5) -0.2864(3) 0.8936(3) 0.0278(9) Uani 1 1 d . . . . .
C10 C 0.3165(4) -0.4402(3) 1.2847(2) 0.0187(7) Uani 1 1 d . . . . .
C12 C 0.1290(4) 0.7504(3) 0.6267(3) 0.0254(8) Uani 1 1 d . . . . .
H12 H 0.150044 0.797138 0.659974 0.031 Uiso 1 1 calc R U . . .
C14 C -0.0282(4) 0.7158(3) 0.5360(3) 0.0251(8) Uani 1 1 d . . . . .
H14 H -0.116528 0.737789 0.506325 0.030 Uiso 1 1 calc R U . . .
C16 C 0.1284(4) -0.2787(3) 1.0296(3) 0.0224(8) Uani 1 1 d . . . . .
C18 C 0.1206(4) -0.3987(3) 1.1882(3) 0.0229(8) Uani 1 1 d . . . . .
H18 H 0.026384 -0.404352 1.180198 0.027 Uiso 1 1 calc R U . . .
C20 C 0.0245(5) -0.3154(3) 0.9991(3) 0.0253(8) Uani 1 1 d . . . . .
H20 H 0.003831 -0.383691 1.031127 0.030 Uiso 1 1 calc R U . . .
C22 C -0.4156(5) -0.3285(3) 0.8447(3) 0.0272(8) Uani 1 1 d . . . . .
C24 C 0.0750(4) 0.6122(3) 0.5343(3) 0.0226(8) Uani 1 1 d . . . . .
H24 H 0.056591 0.563692 0.501663 0.027 Uiso 1 1 calc R U . . .
C26 C 0.3943(4) -0.3820(3) 1.2128(3) 0.0219(8) Uani 1 1 d . . . . .
H26 H 0.487981 -0.375673 1.221127 0.026 Uiso 1 1 calc R U . . .
C28 C -0.0492(4) -0.2535(3) 0.9223(3) 0.0248(8) Uani 1 1 d . . . . .
C30 C 0.1623(4) -0.1812(3) 0.9794(3) 0.0247(8) Uani 1 1 d . . . . .
H30 H 0.234778 -0.157005 0.998831 0.030 Uiso 1 1 calc R U . . .
C32 C 0.2298(4) 0.2895(3) 0.6908(3) 0.0258(8) Uani 1 1 d . . . . .
C34 C 0.1915(4) 0.1860(3) 0.7474(3) 0.0248(8) Uani 1 1 d . . . . .
C36 C 0.1968(4) -0.3391(3) 1.1160(3) 0.0216(8) Uani 1 1 d . . . . .
C38 C -0.3665(5) -0.3775(4) 0.9301(3) 0.0307(9) Uani 1 1 d . . . . .
H38 H -0.416212 -0.425981 0.972443 0.037 Uiso 1 1 calc R U . . .
C39 C 0.0930(5) -0.1182(3) 0.9015(3) 0.0253(8) Uani 1 1 d . . . . .
C5 C -0.2453(5) -0.3565(4) 0.9545(3) 0.0325(10) Uani 1 1 d . . . . .
H5 H -0.213539 -0.390450 1.013720 0.039 Uiso 1 1 calc R U . . .
C21 C 0.1710(5) 0.0559(3) 0.8908(3) 0.0285(9) Uani 1 1 d . . . . .
H21 H 0.177567 0.036325 0.955093 0.034 Uiso 1 1 calc R U . . .
C11 C -0.0133(5) -0.1547(3) 0.8746(3) 0.0278(9) Uani 1 1 d . . . . .
H11 H -0.063153 -0.111515 0.822452 0.033 Uiso 1 1 calc R U . . .
C23 C 0.3362(4) -0.3335(3) 1.1297(3) 0.0247(8) Uani 1 1 d . . . . .
H23 H 0.391677 -0.295891 1.081064 0.030 Uiso 1 1 calc R U . . .
C3 C 0.2041(5) 0.1532(3) 0.8402(3) 0.0294(9) Uani 1 1 d . . . . .
H3 H 0.236080 0.197918 0.870164 0.035 Uiso 1 1 calc R U . . .
C25 C 0.1171(6) 0.0201(4) 0.7547(3) 0.0385(11) Uani 1 1 d . . . . .
H25 H 0.087877 -0.025601 0.724314 0.046 Uiso 1 1 calc R U . . .
C13 C -0.2148(5) -0.2433(4) 0.8061(3) 0.0383(11) Uani 1 1 d . . . . .
H13 H -0.161179 -0.199129 0.761907 0.046 Uiso 1 1 calc R U . . .
C27 C -0.4821(4) 1.2046(3) 0.4881(3) 0.0263(8) Uani 1 1 d . . . . .
H27 H -0.553943 1.240079 0.445360 0.032 Uiso 1 1 calc R U . . .
C7 C -0.2755(6) 1.1031(4) 0.6094(3) 0.0427(12) Uani 1 1 d . . . . .
H7 H -0.203950 1.069862 0.652514 0.051 Uiso 1 1 calc R U . . .
C29 C -0.3878(5) 1.0987(3) 0.4811(3) 0.0287(9) Uani 1 1 d . . . . .
H29 H -0.394557 1.062432 0.434660 0.034 Uiso 1 1 calc R U . . .
C15 C -0.3744(6) 1.2088(4) 0.6111(3) 0.0405(12) Uani 1 1 d . . . . .
H15 H -0.369086 1.247269 0.656392 0.049 Uiso 1 1 calc R U . . .
C31 C -0.3364(6) -0.2630(4) 0.7818(3) 0.0405(11) Uani 1 1 d . . . . .
H31 H -0.366206 -0.231598 0.721825 0.049 Uiso 1 1 calc R U . . .
C2 C 0.1473(6) 0.1174(4) 0.7048(3) 0.0370(10) Uani 1 1 d . . . . .
H2 H 0.138172 0.138140 0.640814 0.044 Uiso 1 1 calc R U . . .
C33 C 0.0010(4) 0.7867(3) 0.5823(3) 0.0225(8) Uani 1 1 d . . . . .
C17 C -0.2832(5) 1.0469(3) 0.5435(3) 0.0273(9) Uani 1 1 d . . . . .
C35 C 0.3769(4) -0.4885(3) 1.3753(2) 0.0188(7) Uani 1 1 d . . . . .
C9 C -0.5494(5) -0.3440(3) 0.8167(3) 0.0296(9) Uani 1 1 d . . . . .
O3 O -0.8180(4) -0.4890(3) 0.8293(2) 0.0353(7) Uani 1 1 d G . . . .
H3A H -0.901189 -0.445068 0.812443 0.053 Uiso 1 1 d G U . . .
H3B H -0.793746 -0.538112 0.796075 0.053 Uiso 1 1 d G U . . .
C37 C 0.526(3) 0.034(2) 0.9416(15) 0.286(5) Uani 1 1 d D U . . .
N2 N 0.595(2) 0.0686(14) 0.8499(15) 0.288(5) Uani 1 1 d D U . . .
O7 O 0.5097(16) -0.1042(11) 0.9962(13) 0.284(5) Uani 1 1 d . U . . .
C19 C 0.754(2) 0.0878(18) 0.827(2) 0.290(5) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.036(3) 1_564 ?
Co1 O4 2.007(3) 2_657 ?
Co1 O6 2.094(3) . ?
Co1 O2 2.399(3) . ?
Co1 N1 2.136(3) . ?
Co1 N5 2.156(3) 1_645 ?
O1 C35 1.267(5) . ?
O4 C35 1.253(5) . ?
O6 C32 1.256(5) . ?
O8 H8 0.8400 . ?
O8 C9 1.328(5) . ?
O2 C32 1.254(5) . ?
N1 C6 1.334(5) . ?
N1 C24 1.343(5) . ?
N4 N3 1.236(5) . ?
N4 C33 1.437(5) . ?
N5 C27 1.337(5) . ?
N5 C15 1.338(5) . ?
N3 C17 1.435(5) . ?
O5 C9 1.205(5) . ?
C1 H1 0.9500 . ?
C1 C10 1.395(5) . ?
C1 C18 1.382(5) . ?
C4 C39 1.489(5) . ?
C4 C21 1.387(6) . ?
C4 C25 1.396(6) . ?
C6 H6 0.9500 . ?
C6 C12 1.375(5) . ?
C8 C28 1.486(5) . ?
C8 C5 1.398(6) . ?
C8 C13 1.393(6) . ?
C10 C26 1.399(5) . ?
C10 C35 1.490(5) . ?
C12 H12 0.9500 . ?
C12 C33 1.384(5) . ?
C14 H14 0.9500 . ?
C14 C24 1.379(5) . ?
C14 C33 1.385(6) . ?
C16 C20 1.400(5) . ?
C16 C30 1.391(5) . ?
C16 C36 1.487(5) . ?
C18 H18 0.9500 . ?
C18 C36 1.401(5) . ?
C20 H20 0.9500 . ?
C20 C28 1.396(5) . ?
C22 C38 1.380(6) . ?
C22 C31 1.390(6) . ?
C22 C9 1.488(6) . ?
C24 H24 0.9500 . ?
C26 H26 0.9500 . ?
C26 C23 1.382(5) . ?
C28 C11 1.404(5) . ?
C30 H30 0.9500 . ?
C30 C39 1.393(5) . ?
C32 C34 1.503(5) . ?
C34 C3 1.377(6) . ?
C34 C2 1.398(6) . ?
C36 C23 1.399(5) . ?
C38 H38 0.9500 . ?
C38 C5 1.386(6) . ?
C39 C11 1.389(6) . ?
C5 H5 0.9500 . ?
C21 H21 0.9500 . ?
C21 C3 1.389(6) . ?
C11 H11 0.9500 . ?
C23 H23 0.9500 . ?
C3 H3 0.9500 . ?
C25 H25 0.9500 . ?
C25 C2 1.374(6) . ?
C13 H13 0.9500 . ?
C13 C31 1.380(6) . ?
C27 H27 0.9500 . ?
C27 C29 1.384(6) . ?
C7 H7 0.9500 . ?
C7 C15 1.384(6) . ?
C7 C17 1.383(6) . ?
C29 H29 0.9500 . ?
C29 C17 1.385(6) . ?
C15 H15 0.9500 . ?
C31 H31 0.9500 . ?
C2 H2 0.9500 . ?
O3 H3A 0.8509 . ?
O3 H3B 0.8482 . ?
C37 C37 1.83(5) 2_657 ?
C37 N2 1.454(18) . ?
C37 O7 1.80(3) . ?
C37 O7 1.38(2) 2_657 ?
N2 C19 1.574(17) . ?

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 O6 90.29(11) 1_564 . ?
O1 Co1 O2 147.27(11) 1_564 . ?
O1 Co1 N1 87.38(11) 1_564 . ?
O1 Co1 N5 91.12(11) 1_564 1_645 ?
O4 Co1 O1 125.32(12) 2_657 1_564 ?
O4 Co1 O6 143.78(12) 2_657 . ?
O4 Co1 O2 87.38(11) 2_657 . ?
O4 Co1 N1 90.69(11) 2_657 . ?
O4 Co1 N5 88.12(12) 2_657 1_645 ?
O6 Co1 O2 57.57(10) . . ?
O6 Co1 N1 98.14(11) . . ?
O6 Co1 N5 84.38(12) . 1_645 ?
N1 Co1 O2 91.04(11) . . ?
N1 Co1 N5 177.07(12) . 1_645 ?
N5 Co1 O2 91.58(11) 1_645 . ?
C35 O1 Co1 117.7(2) . 1_546 ?
C35 O4 Co1 171.0(3) . 2_657 ?
C32 O6 Co1 96.7(2) . . ?
C9 O8 H8 109.5 . . ?
C32 O2 Co1 82.9(2) . . ?
C6 N1 Co1 121.3(2) . . ?
C6 N1 C24 117.7(3) . . ?
C24 N1 Co1 121.0(2) . . ?
N3 N4 C33 114.0(3) . . ?
C27 N5 Co1 120.9(3) . 1_465 ?
C27 N5 C15 117.6(3) . . ?
C15 N5 Co1 121.2(3) . 1_465 ?
N4 N3 C17 113.3(3) . . ?
C10 C1 H1 119.8 . . ?
C18 C1 H1 119.8 . . ?
C18 C1 C10 120.4(3) . . ?
C21 C4 C39 122.0(3) . . ?
C21 C4 C25 117.6(4) . . ?
C25 C4 C39 120.4(4) . . ?
N1 C6 H6 118.5 . . ?
N1 C6 C12 123.0(3) . . ?
C12 C6 H6 118.5 . . ?
C5 C8 C28 121.8(4) . . ?
C13 C8 C28 121.0(4) . . ?
C13 C8 C5 117.1(4) . . ?
C1 C10 C26 118.7(3) . . ?
C1 C10 C35 120.9(3) . . ?
C26 C10 C35 120.4(3) . . ?
C6 C12 H12 120.7 . . ?
C6 C12 C33 118.6(3) . . ?
C33 C12 H12 120.7 . . ?
C24 C14 H14 121.1 . . ?
C24 C14 C33 117.8(4) . . ?
C33 C14 H14 121.1 . . ?
C20 C16 C36 121.0(3) . . ?
C30 C16 C20 118.7(3) . . ?
C30 C16 C36 120.3(3) . . ?
C1 C18 H18 119.3 . . ?
C1 C18 C36 121.3(3) . . ?
C36 C18 H18 119.3 . . ?
C16 C20 H20 119.5 . . ?
C28 C20 C16 121.1(3) . . ?
C28 C20 H20 119.5 . . ?
C38 C22 C31 118.9(4) . . ?
C38 C22 C9 122.6(4) . . ?
C31 C22 C9 118.5(4) . . ?
N1 C24 C14 123.4(3) . . ?
N1 C24 H24 118.3 . . ?
C14 C24 H24 118.3 . . ?
C10 C26 H26 119.7 . . ?
C23 C26 C10 120.7(3) . . ?
C23 C26 H26 119.7 . . ?
C20 C28 C8 121.6(3) . . ?
C20 C28 C11 118.3(4) . . ?
C11 C28 C8 120.0(3) . . ?
C16 C30 H30 119.0 . . ?
C16 C30 C39 121.9(4) . . ?
C39 C30 H30 119.0 . . ?
O6 C32 C34 119.0(3) . . ?
O2 C32 O6 120.6(4) . . ?
O2 C32 C34 120.2(4) . . ?
C3 C34 C32 122.1(4) . . ?
C3 C34 C2 118.2(4) . . ?
C2 C34 C32 119.6(4) . . ?
C18 C36 C16 121.1(3) . . ?
C23 C36 C16 121.0(3) . . ?
C23 C36 C18 117.9(3) . . ?
C22 C38 H38 119.8 . . ?
C22 C38 C5 120.5(4) . . ?
C5 C38 H38 119.8 . . ?
C30 C39 C4 121.6(3) . . ?
C11 C39 C4 120.3(3) . . ?
C11 C39 C30 118.1(3) . . ?
C8 C5 H5 119.3 . . ?
C38 C5 C8 121.4(4) . . ?
C38 C5 H5 119.3 . . ?
C4 C21 H21 119.5 . . ?
C4 C21 C3 121.0(4) . . ?
C3 C21 H21 119.5 . . ?
C28 C11 H11 119.0 . . ?
C39 C11 C28 121.9(4) . . ?
C39 C11 H11 119.0 . . ?
C26 C23 C36 121.0(3) . . ?
C26 C23 H23 119.5 . . ?
C36 C23 H23 119.5 . . ?
C34 C3 C21 121.1(4) . . ?
C34 C3 H3 119.5 . . ?
C21 C3 H3 119.5 . . ?
C4 C25 H25 119.2 . . ?
C2 C25 C4 121.5(4) . . ?
C2 C25 H25 119.2 . . ?
C8 C13 H13 119.2 . . ?
C31 C13 C8 121.6(4) . . ?
C31 C13 H13 119.2 . . ?
N5 C27 H27 118.4 . . ?
N5 C27 C29 123.3(4) . . ?
C29 C27 H27 118.4 . . ?
C15 C7 H7 120.8 . . ?
C17 C7 H7 120.8 . . ?
C17 C7 C15 118.5(4) . . ?
C27 C29 H29 120.8 . . ?
C27 C29 C17 118.4(4) . . ?
C17 C29 H29 120.8 . . ?
N5 C15 C7 123.2(4) . . ?
N5 C15 H15 118.4 . . ?
C7 C15 H15 118.4 . . ?
C22 C31 H31 119.8 . . ?
C13 C31 C22 120.4(4) . . ?
C13 C31 H31 119.8 . . ?
C34 C2 H2 119.7 . . ?
C25 C2 C34 120.6(4) . . ?
C25 C2 H2 119.7 . . ?
C12 C33 N4 115.7(3) . . ?
C12 C33 C14 119.4(3) . . ?
C14 C33 N4 124.9(3) . . ?
C7 C17 N3 124.2(4) . . ?
C7 C17 C29 119.1(4) . . ?
C29 C17 N3 116.7(4) . . ?
O1 C35 C10 118.3(3) . . ?
O4 C35 O1 123.1(3) . . ?
O4 C35 C10 118.6(3) . . ?
O8 C9 C22 113.3(3) . . ?
O5 C9 O8 123.6(4) . . ?
O5 C9 C22 123.1(4) . . ?
H3A O3 H3B 104.5 . . ?
N2 C37 C37 168(3) . 2_657 ?
N2 C37 O7 127.5(19) . . ?
O7 C37 C37 66.7(15) 2_657 2_657 ?
O7 C37 C37 44.6(11) . 2_657 ?
O7 C37 N2 120(2) 2_657 . ?
O7 C37 O7 111.3(16) 2_657 . ?
C37 N2 C19 125(2) . . ?
C37 O7 C37 68.7(16) 2_657 . ?

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 C35 O4 15.7(4) 1_546 . . . ?
Co1 O1 C35 C10 -163.4(2) 1_546 . . . ?
Co1 O6 C32 O2 16.3(4) . . . . ?
Co1 O6 C32 C34 -158.8(3) . . . . ?
Co1 O2 C32 O6 -14.2(4) . . . . ?
Co1 O2 C32 C34 160.8(3) . . . . ?
Co1 N1 C6 C12 177.7(3) . . . . ?
Co1 N1 C24 C14 -178.1(3) . . . . ?
Co1 N5 C27 C29 -173.6(3) 1_465 . . . ?
Co1 N5 C15 C7 173.6(4) 1_465 . . . ?
O6 C32 C34 C3 -176.9(4) . . . . ?
O6 C32 C34 C2 5.9(6) . . . . ?
O2 C32 C34 C3 8.1(6) . . . . ?
O2 C32 C34 C2 -169.2(4) . . . . ?
N1 C6 C12 C33 -0.4(6) . . . . ?
N4 N3 C17 C7 -3.5(7) . . . . ?
N4 N3 C17 C29 176.6(4) . . . . ?
N5 C27 C29 C17 0.1(7) . . . . ?
N3 N4 C33 C12 165.9(4) . . . . ?
N3 N4 C33 C14 -14.8(6) . . . . ?
C1 C10 C26 C23 0.6(6) . . . . ?
C1 C10 C35 O1 11.2(5) . . . . ?
C1 C10 C35 O4 -167.8(3) . . . . ?
C1 C18 C36 C16 -176.1(4) . . . . ?
C1 C18 C36 C23 0.7(6) . . . . ?
C4 C39 C11 C28 179.8(4) . . . . ?
C4 C21 C3 C34 2.0(7) . . . . ?
C4 C25 C2 C34 0.4(8) . . . . ?
C6 N1 C24 C14 -0.3(6) . . . . ?
C6 C12 C33 N4 -179.4(4) . . . . ?
C6 C12 C33 C14 1.3(6) . . . . ?
C8 C28 C11 C39 177.2(4) . . . . ?
C8 C13 C31 C22 -0.9(8) . . . . ?
C10 C1 C18 C36 1.4(6) . . . . ?
C10 C26 C23 C36 1.5(6) . . . . ?
C16 C20 C28 C8 -174.9(4) . . . . ?
C16 C20 C28 C11 1.8(6) . . . . ?
C16 C30 C39 C4 179.2(4) . . . . ?
C16 C30 C39 C11 0.4(6) . . . . ?
C16 C36 C23 C26 174.6(4) . . . . ?
C18 C1 C10 C26 -2.0(6) . . . . ?
C18 C1 C10 C35 176.2(3) . . . . ?
C18 C36 C23 C26 -2.2(6) . . . . ?
C20 C16 C30 C39 1.7(6) . . . . ?
C20 C16 C36 C18 -28.4(6) . . . . ?
C20 C16 C36 C23 154.9(4) . . . . ?
C20 C28 C11 C39 0.4(6) . . . . ?
C22 C38 C5 C8 -0.6(7) . . . . ?
C24 N1 C6 C12 -0.1(6) . . . . ?
C24 C14 C33 N4 179.1(4) . . . . ?
C24 C14 C33 C12 -1.7(6) . . . . ?
C26 C10 C35 O1 -170.6(3) . . . . ?
C26 C10 C35 O4 10.4(5) . . . . ?
C28 C8 C5 C38 173.3(4) . . . . ?
C28 C8 C13 C31 -172.6(5) . . . . ?
C30 C16 C20 C28 -2.9(6) . . . . ?
C30 C16 C36 C18 148.9(4) . . . . ?
C30 C16 C36 C23 -27.8(6) . . . . ?
C30 C39 C11 C28 -1.5(6) . . . . ?
C32 C34 C3 C21 -178.7(4) . . . . ?
C32 C34 C2 C25 177.6(4) . . . . ?
C36 C16 C20 C28 174.5(4) . . . . ?
C36 C16 C30 C39 -175.6(4) . . . . ?
C38 C22 C31 C13 -2.9(7) . . . . ?
C38 C22 C9 O8 -2.7(6) . . . . ?
C38 C22 C9 O5 177.4(4) . . . . ?
C39 C4 C21 C3 179.7(4) . . . . ?
C39 C4 C25 C2 179.2(5) . . . . ?
C5 C8 C28 C20 20.3(6) . . . . ?
C5 C8 C28 C11 -156.4(4) . . . . ?
C5 C8 C13 C31 3.8(7) . . . . ?
C21 C4 C39 C30 -30.7(6) . . . . ?
C21 C4 C39 C11 148.0(4) . . . . ?
C21 C4 C25 C2 0.2(7) . . . . ?
C3 C34 C2 C25 0.2(7) . . . . ?
C25 C4 C39 C30 150.3(4) . . . . ?
C25 C4 C39 C11 -31.0(6) . . . . ?
C25 C4 C21 C3 -1.3(7) . . . . ?
C13 C8 C28 C20 -163.5(4) . . . . ?
C13 C8 C28 C11 19.8(6) . . . . ?
C13 C8 C5 C38 -3.1(7) . . . . ?
C27 N5 C15 C7 -0.6(8) . . . . ?
C27 C29 C17 N3 179.1(4) . . . . ?
C27 C29 C17 C7 -0.8(7) . . . . ?
C15 N5 C27 C29 0.6(6) . . . . ?
C15 C7 C17 N3 -179.1(5) . . . . ?
C15 C7 C17 C29 0.8(8) . . . . ?
C31 C22 C38 C5 3.6(7) . . . . ?
C31 C22 C9 O8 176.6(4) . . . . ?
C31 C22 C9 O5 -3.3(7) . . . . ?
C2 C34 C3 C21 -1.4(6) . . . . ?
C33 N4 N3 C17 179.5(3) . . . . ?
C33 C14 C24 N1 1.2(6) . . . . ?
C17 C7 C15 N5 -0.1(9) . . . . ?
C35 C10 C26 C23 -177.7(3) . . . . ?
C9 C22 C38 C5 -177.1(4) . . . . ?
C9 C22 C31 C13 177.8(4) . . . . ?
C37 C37 N2 C19 -58(15) 2_657 . . . ?
N2 C37 O7 C37 168(4) . . . 2_657 ?
O7 C37 N2 C19 -102(3) . . . . ?
O7 C37 N2 C19 65(3) 2_657 . . . ?
O7 C37 O7 C37 0.000(3) 2_657 . . 2_657 ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT315_210819c_auto        
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing). C19 Check
RESPONSE: This is due to solvent disorderness in the structure. The singly 
bonded carbon atom is belongs to disordered solvent molecule.
;
_vrf_PLAT420_210819c_auto        
;
PROBLEM: D-H Bond Without Acceptor O3 --H3A . Please Check
RESPONSE: This is due to solvent disorderness in the structure.
;
_vrf_PLAT780_210819c_auto        
;
PROBLEM: Coordinates do not Form a Properly Connected Set Please Do !
RESPONSE: This is due to solvent disorderness in the structure.
;
