# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2369704'
loop_
_audit_author_name
_audit_author_address
'Damir A. Safin'
;University of Tyumen, Russian Federation
Russia
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_audit_creation_date             2024-07-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H32 Co N2 O2'
_chemical_formula_sum            'C26 H32 Co N2 O2'
_chemical_formula_weight         463.46
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   21.5644(8)
_cell_length_b                   9.9642(3)
_cell_length_c                   11.3462(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.453(3)
_cell_angle_gamma                90
_cell_volume                     2360.82(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    44881
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            51168
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.943
_diffrn_reflns_theta_min         2.265
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3960
_reflns_number_total             4599
_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       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.066
_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)+(0.0467P)²+0.0843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0770
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C31(H31), C41(H41)
2.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
 C46(H46A,H46B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C13(H13), C14(H14), C15(H15), C16(H16), C23(H23), C24(H24),
 C25(H25), C26(H26)
;
_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 0.23139(2) 0.55476(2) 0.38667(2) 0.03227(8) Uani 1 1 d . . . . .
O1 O 0.28211(6) 0.50408(13) 0.54539(11) 0.0416(3) Uani 1 1 d . . . . .
O2 O 0.14636(6) 0.61983(13) 0.36165(12) 0.0434(3) Uani 1 1 d . . . . .
N1 N 0.23572(6) 0.37662(14) 0.30805(12) 0.0322(3) Uani 1 1 d . . . . .
N2 N 0.26588(7) 0.71423(14) 0.31870(13) 0.0328(3) Uani 1 1 d . . . . .
C1 C 0.27327(8) 0.28348(17) 0.36316(15) 0.0344(4) Uani 1 1 d . . . . .
H1 H 0.273040 0.201793 0.319883 0.041 Uiso 1 1 calc R U . . .
C2 C 0.22742(8) 0.80159(16) 0.25430(14) 0.0328(3) Uani 1 1 d . . . . .
H2 H 0.246512 0.869585 0.216329 0.039 Uiso 1 1 calc R U . . .
C11 C 0.31862(8) 0.39733(17) 0.56745(15) 0.0353(4) Uani 1 1 d . . . . .
C12 C 0.31587(8) 0.28958(16) 0.48399(15) 0.0334(4) Uani 1 1 d . . . . .
C13 C 0.35692(9) 0.17872(19) 0.51873(17) 0.0413(4) Uani 1 1 d . . . . .
H13 H 0.354788 0.106825 0.462859 0.050 Uiso 1 1 calc R U . . .
C14 C 0.39980(9) 0.1709(2) 0.63016(19) 0.0479(5) Uani 1 1 d . . . . .
H14 H 0.426949 0.094957 0.651370 0.057 Uiso 1 1 calc R U . . .
C15 C 0.40276(9) 0.2763(2) 0.71156(18) 0.0483(5) Uani 1 1 d . . . . .
H15 H 0.432312 0.272347 0.789141 0.058 Uiso 1 1 calc R U . . .
C16 C 0.36364(9) 0.3860(2) 0.68145(17) 0.0448(4) Uani 1 1 d . . . . .
H16 H 0.366862 0.456561 0.738930 0.054 Uiso 1 1 calc R U . . .
C21 C 0.12225(8) 0.72123(17) 0.29105(16) 0.0361(4) Uani 1 1 d . . . . .
C22 C 0.15892(8) 0.80674(16) 0.23408(15) 0.0336(4) Uani 1 1 d . . . . .
C23 C 0.12757(9) 0.91230(18) 0.15843(16) 0.0395(4) Uani 1 1 d . . . . .
H23 H 0.151800 0.968328 0.118927 0.047 Uiso 1 1 calc R U . . .
C24 C 0.06338(10) 0.9357(2) 0.14077(18) 0.0472(4) Uani 1 1 d . . . . .
H24 H 0.043339 1.007232 0.090007 0.057 Uiso 1 1 calc R U . . .
C25 C 0.02778(9) 0.8529(2) 0.19840(19) 0.0494(5) Uani 1 1 d . . . . .
H25 H -0.016702 0.869232 0.187419 0.059 Uiso 1 1 calc R U . . .
C26 C 0.05612(9) 0.7485(2) 0.27060(19) 0.0453(4) Uani 1 1 d . . . . .
H26 H 0.030644 0.693024 0.307880 0.054 Uiso 1 1 calc R U . . .
C31 C 0.19601(8) 0.34823(17) 0.18412(15) 0.0357(4) Uani 1 1 d . . . . .
H31 H 0.211786 0.263976 0.153523 0.043 Uiso 1 1 calc R U . . .
C32 C 0.12647(9) 0.3285(2) 0.18786(17) 0.0457(4) Uani 1 1 d . . . . .
H32A H 0.111689 0.408349 0.225145 0.055 Uiso 1 1 calc R U . . .
H32B H 0.123229 0.249680 0.239050 0.055 Uiso 1 1 calc R U . . .
C33 C 0.08346(10) 0.3074(2) 0.05995(19) 0.0539(5) Uani 1 1 d . . . . .
H33A H 0.095365 0.222452 0.026013 0.065 Uiso 1 1 calc R U . . .
H33B H 0.038335 0.299886 0.064494 0.065 Uiso 1 1 calc R U . . .
C34 C 0.08974(10) 0.4226(2) -0.02350(19) 0.0530(5) Uani 1 1 d . . . . .
H34A H 0.063063 0.404363 -0.106483 0.064 Uiso 1 1 calc R U . . .
H34B H 0.074013 0.506257 0.006127 0.064 Uiso 1 1 calc R U . . .
C35 C 0.15855(11) 0.4406(2) -0.02782(17) 0.0516(5) Uani 1 1 d . . . . .
H35A H 0.161839 0.518351 -0.080283 0.062 Uiso 1 1 calc R U . . .
H35B H 0.173030 0.359795 -0.064119 0.062 Uiso 1 1 calc R U . . .
C36 C 0.20197(9) 0.4636(2) 0.09931(16) 0.0424(4) Uani 1 1 d . . . . .
H36A H 0.246983 0.471107 0.094073 0.051 Uiso 1 1 calc R U . . .
H36B H 0.190054 0.548778 0.132776 0.051 Uiso 1 1 calc R U . . .
C41 C 0.33511(8) 0.73778(17) 0.33836(15) 0.0350(4) Uani 1 1 d . . . . .
H41 H 0.341941 0.807304 0.279296 0.042 Uiso 1 1 calc R U . . .
C42 C 0.36156(9) 0.79077(19) 0.46792(18) 0.0444(4) Uani 1 1 d . . . . .
H42A H 0.340285 0.876668 0.477565 0.053 Uiso 1 1 calc R U . . .
H42B H 0.351902 0.725777 0.526885 0.053 Uiso 1 1 calc R U . . .
C43 C 0.43378(10) 0.8126(2) 0.49523(19) 0.0500(5) Uani 1 1 d . . . . .
H43A H 0.443261 0.883421 0.441083 0.060 Uiso 1 1 calc R U . . .
H43B H 0.449901 0.843110 0.580424 0.060 Uiso 1 1 calc R U . . .
C44 C 0.46772(9) 0.6835(2) 0.47625(18) 0.0485(5) Uani 1 1 d . . . . .
H44A H 0.514311 0.700211 0.491606 0.058 Uiso 1 1 calc R U . . .
H44B H 0.460982 0.614556 0.534666 0.058 Uiso 1 1 calc R U . . .
C45 C 0.44204(9) 0.6325(2) 0.34699(18) 0.0468(4) Uani 1 1 d . . . . .
H45A H 0.463617 0.547240 0.336637 0.056 Uiso 1 1 calc R U . . .
H45B H 0.451750 0.698718 0.289010 0.056 Uiso 1 1 calc R U . . .
C46 C 0.36961(8) 0.60974(19) 0.31851(17) 0.0397(4) Uani 1 1 d . . . . .
H46A H 0.353848 0.580200 0.232939 0.048 Uiso 1 1 calc R U . . .
H46B H 0.360136 0.537860 0.371683 0.048 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 O1 1.9264(12) . ?
Co1 O2 1.8982(12) . ?
Co1 N1 1.9991(14) . ?
Co1 N2 1.9898(14) . ?
O1 C11 1.310(2) . ?
O2 C21 1.313(2) . ?
N1 C1 1.287(2) . ?
N1 C31 1.480(2) . ?
N2 C2 1.295(2) . ?
N2 C41 1.472(2) . ?
C1 H1 0.9500 . ?
C1 C12 1.449(2) . ?
C2 H2 0.9500 . ?
C2 C22 1.438(2) . ?
C11 C12 1.423(2) . ?
C11 C16 1.415(2) . ?
C12 C13 1.409(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(3) . ?
C16 H16 0.9500 . ?
C21 C22 1.423(2) . ?
C21 C26 1.413(3) . ?
C22 C23 1.418(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.368(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.370(3) . ?
C26 H26 0.9500 . ?
C31 H31 1.0000 . ?
C31 C32 1.524(3) . ?
C31 C36 1.525(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.529(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.515(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.508(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.528(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C41 H41 1.0000 . ?
C41 C42 1.532(2) . ?
C41 C46 1.522(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.526(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.522(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.520(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.531(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?

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 N1 96.06(5) . . ?
O1 Co1 N2 113.06(6) . . ?
O2 Co1 O1 122.09(6) . . ?
O2 Co1 N1 112.80(6) . . ?
O2 Co1 N2 96.30(5) . . ?
N2 Co1 N1 118.20(6) . . ?
C11 O1 Co1 124.44(11) . . ?
C21 O2 Co1 125.08(11) . . ?
C1 N1 Co1 121.16(12) . . ?
C1 N1 C31 117.95(14) . . ?
C31 N1 Co1 120.89(10) . . ?
C2 N2 Co1 120.45(12) . . ?
C2 N2 C41 117.43(14) . . ?
C41 N2 Co1 122.11(10) . . ?
N1 C1 H1 116.4 . . ?
N1 C1 C12 127.10(16) . . ?
C12 C1 H1 116.4 . . ?
N2 C2 H2 116.5 . . ?
N2 C2 C22 126.98(16) . . ?
C22 C2 H2 116.5 . . ?
O1 C11 C12 124.21(15) . . ?
O1 C11 C16 118.84(16) . . ?
C16 C11 C12 116.94(16) . . ?
C11 C12 C1 124.94(15) . . ?
C13 C12 C1 115.95(16) . . ?
C13 C12 C11 119.11(16) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.36(19) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.60(18) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.91(18) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 H16 119.0 . . ?
C15 C16 C11 122.08(19) . . ?
C15 C16 H16 119.0 . . ?
O2 C21 C22 123.88(16) . . ?
O2 C21 C26 118.55(16) . . ?
C26 C21 C22 117.57(16) . . ?
C21 C22 C2 124.85(15) . . ?
C23 C22 C2 116.01(16) . . ?
C23 C22 C21 118.96(16) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.81(18) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.04(18) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.89(18) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 H26 119.1 . . ?
C25 C26 C21 121.71(19) . . ?
C25 C26 H26 119.1 . . ?
N1 C31 H31 108.9 . . ?
N1 C31 C32 109.77(14) . . ?
N1 C31 C36 109.62(14) . . ?
C32 C31 H31 108.9 . . ?
C32 C31 C36 110.69(15) . . ?
C36 C31 H31 108.9 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C31 C32 C33 111.06(16) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 C32 111.16(17) . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 C33 110.67(17) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C34 C35 C36 111.30(16) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C31 C36 C35 110.78(15) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
N2 C41 H41 108.8 . . ?
N2 C41 C42 108.73(14) . . ?
N2 C41 C46 111.02(14) . . ?
C42 C41 H41 108.8 . . ?
C46 C41 H41 108.8 . . ?
C46 C41 C42 110.63(14) . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 C41 111.15(16) . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 C42 110.70(16) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C45 C44 C43 110.27(16) . . ?
C45 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C44 C45 C46 111.11(16) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C41 C46 C45 110.80(15) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 O1 0.95 2.58 3.486(2) 158.6 4_575 yes
C32 H32A O2 0.99 2.61 3.475(3) 145.7 . yes

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 C11 C12 -13.9(2) . . . . ?
Co1 O1 C11 C16 166.61(13) . . . . ?
Co1 O2 C21 C22 -7.6(2) . . . . ?
Co1 O2 C21 C26 172.88(13) . . . . ?
Co1 N1 C1 C12 0.5(2) . . . . ?
Co1 N1 C31 C32 -73.62(17) . . . . ?
Co1 N1 C31 C36 48.16(18) . . . . ?
Co1 N2 C2 C22 7.3(2) . . . . ?
Co1 N2 C41 C42 -76.91(16) . . . . ?
Co1 N2 C41 C46 45.01(18) . . . . ?
O1 Co1 O2 C21 137.66(14) . . . . ?
O1 C11 C12 C1 0.9(3) . . . . ?
O1 C11 C12 C13 -178.96(16) . . . . ?
O1 C11 C16 C15 179.04(18) . . . . ?
O2 C21 C22 C2 -5.8(3) . . . . ?
O2 C21 C22 C23 179.24(16) . . . . ?
O2 C21 C26 C25 179.75(18) . . . . ?
N1 Co1 O2 C21 -108.84(14) . . . . ?
N1 C1 C12 C11 6.4(3) . . . . ?
N1 C1 C12 C13 -173.72(17) . . . . ?
N1 C31 C32 C33 176.57(16) . . . . ?
N1 C31 C36 C35 -176.86(15) . . . . ?
N2 Co1 O2 C21 15.36(15) . . . . ?
N2 C2 C22 C21 5.6(3) . . . . ?
N2 C2 C22 C23 -179.35(16) . . . . ?
N2 C41 C42 C43 178.04(15) . . . . ?
N2 C41 C46 C45 -176.37(14) . . . . ?
C1 N1 C31 C32 106.76(18) . . . . ?
C1 N1 C31 C36 -131.47(16) . . . . ?
C1 C12 C13 C14 179.87(17) . . . . ?
C2 N2 C41 C42 103.38(17) . . . . ?
C2 N2 C41 C46 -134.70(16) . . . . ?
C2 C22 C23 C24 -174.06(16) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C12 C11 C16 C15 -0.5(3) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C14 C15 C16 C11 0.2(3) . . . . ?
C16 C11 C12 C1 -179.66(16) . . . . ?
C16 C11 C12 C13 0.5(2) . . . . ?
C21 C22 C23 C24 1.3(3) . . . . ?
C22 C21 C26 C25 0.2(3) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C24 C25 C26 C21 0.8(3) . . . . ?
C26 C21 C22 C2 173.69(16) . . . . ?
C26 C21 C22 C23 -1.3(2) . . . . ?
C31 N1 C1 C12 -179.84(16) . . . . ?
C31 C32 C33 C34 -56.0(2) . . . . ?
C32 C31 C36 C35 -55.6(2) . . . . ?
C32 C33 C34 C35 56.5(2) . . . . ?
C33 C34 C35 C36 -56.9(2) . . . . ?
C34 C35 C36 C31 56.7(2) . . . . ?
C36 C31 C32 C33 55.4(2) . . . . ?
C41 N2 C2 C22 -173.02(15) . . . . ?
C41 C42 C43 C44 -56.8(2) . . . . ?
C42 C41 C46 C45 -55.6(2) . . . . ?
C42 C43 C44 C45 57.3(2) . . . . ?
C43 C44 C45 C46 -57.5(2) . . . . ?
C44 C45 C46 C41 56.9(2) . . . . ?
C46 C41 C42 C43 55.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2369705'
loop_
_audit_author_name
_audit_author_address
'Damir A. Safin'
;University of Tyumen, Russian Federation
Russia
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_audit_creation_date             2024-07-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H36 Co N2 O4'
_chemical_formula_sum            'C28 H36 Co N2 O4'
_chemical_formula_weight         523.52
_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'
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           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   19.930(19)
_cell_length_b                   7.960(7)
_cell_length_c                   19.113(18)
_cell_angle_alpha                90
_cell_angle_beta                 119.75(3)
_cell_angle_gamma                90
_cell_volume                     2633(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3761
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0525 before and 0.0427 after correction.
The Ratio of minimum to maximum transmission is 0.8240.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7285
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.354
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2016
_reflns_number_total             2322
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.075
_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)+(0.0258P)²+2.7872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C14(H14A,H14B), C12(H12A,H12B), C11(H11A,H11B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C4(H4), C5(H5)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_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 0.57819(4) 0.750000 0.01385(11) Uani 1 2 d S T P . .
O1 O 0.59580(7) 0.69140(16) 0.81788(7) 0.0182(3) Uani 1 1 d . . . . .
O2 O 0.88977(7) 0.54018(17) 0.87430(8) 0.0214(3) Uani 1 1 d . . . . .
N1 N 0.53852(8) 0.45092(18) 0.68657(8) 0.0136(3) Uani 1 1 d . . . . .
C9 C 0.48453(10) 0.3574(2) 0.61261(10) 0.0144(4) Uani 1 1 d . . . . .
H9 H 0.515408 0.286456 0.595678 0.017 Uiso 1 1 calc R U . . .
C1 C 0.61132(10) 0.4452(2) 0.70867(10) 0.0134(4) Uani 1 1 d . . . . .
H1 H 0.625173 0.377787 0.676784 0.016 Uiso 1 1 calc R U . . .
C7 C 0.74989(10) 0.4949(2) 0.79076(10) 0.0149(4) Uani 1 1 d . . . . .
H7 H 0.756363 0.419901 0.755881 0.018 Uiso 1 1 calc R U . . .
C3 C 0.66342(10) 0.6466(2) 0.82737(10) 0.0149(4) Uani 1 1 d . . . . .
C10 C 0.43557(10) 0.4804(2) 0.54443(10) 0.0155(4) Uani 1 1 d . . . . .
H10A H 0.469775 0.552381 0.533412 0.019 Uiso 1 1 calc R U . . .
H10B H 0.405749 0.553770 0.560921 0.019 Uiso 1 1 calc R U . . .
C4 C 0.73134(11) 0.7190(2) 0.89176(11) 0.0182(4) Uani 1 1 d . . . . .
H4 H 0.726326 0.796972 0.926515 0.022 Uiso 1 1 calc R U . . .
C2 C 0.67401(10) 0.5305(2) 0.77688(10) 0.0138(4) Uani 1 1 d . . . . .
C14 C 0.43262(10) 0.2423(2) 0.62964(11) 0.0175(4) Uani 1 1 d . . . . .
H14A H 0.403348 0.310360 0.648815 0.021 Uiso 1 1 calc R U . . .
H14B H 0.464934 0.161168 0.672528 0.021 Uiso 1 1 calc R U . . .
C6 C 0.81384(10) 0.5680(2) 0.85421(10) 0.0167(4) Uani 1 1 d . . . . .
C5 C 0.80370(10) 0.6797(2) 0.90520(11) 0.0186(4) Uani 1 1 d . . . . .
H5 H 0.847680 0.728602 0.949624 0.022 Uiso 1 1 calc R U . . .
C12 C 0.32784(10) 0.2691(2) 0.48427(11) 0.0189(4) Uani 1 1 d . . . . .
H12A H 0.293285 0.204829 0.434950 0.023 Uiso 1 1 calc R U . . .
H12B H 0.295231 0.338235 0.498720 0.023 Uiso 1 1 calc R U . . .
C11 C 0.37978(10) 0.3834(2) 0.46766(10) 0.0175(4) Uani 1 1 d . . . . .
H11A H 0.347628 0.463773 0.424283 0.021 Uiso 1 1 calc R U . . .
H11B H 0.409675 0.315145 0.449333 0.021 Uiso 1 1 calc R U . . .
C13 C 0.37610(11) 0.1470(2) 0.55301(11) 0.0206(4) Uani 1 1 d . . . . .
H13A H 0.405364 0.071380 0.536701 0.025 Uiso 1 1 calc R U . . .
H13B H 0.341380 0.077086 0.564157 0.025 Uiso 1 1 calc R U . . .
C8 C 0.90240(11) 0.4361(3) 0.82098(12) 0.0246(4) Uani 1 1 d . . . . .
H8A H 0.877671 0.486916 0.767212 0.037 Uiso 1 1 calc R U . . .
H8B H 0.880159 0.324661 0.817886 0.037 Uiso 1 1 calc R U . . .
H8C H 0.958039 0.425246 0.841305 0.037 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 O1 1.9190(19) . ?
Co1 O1 1.9190(19) 2_656 ?
Co1 N1 2.0022(18) 2_656 ?
Co1 N1 2.0021(18) . ?
O1 C3 1.317(2) . ?
O2 C6 1.382(3) . ?
O2 C8 1.429(2) . ?
N1 C9 1.484(2) . ?
N1 C1 1.295(3) . ?
C9 H9 1.0000 . ?
C9 C10 1.532(3) . ?
C9 C14 1.533(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.451(3) . ?
C7 H7 0.9500 . ?
C7 C2 1.428(3) . ?
C7 C6 1.378(3) . ?
C3 C4 1.423(3) . ?
C3 C2 1.425(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.538(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.534(3) . ?
C6 C5 1.406(3) . ?
C5 H5 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.525(3) . ?
C12 C13 1.530(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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 O1 123.98(10) . 2_656 ?
O1 Co1 N1 112.33(8) . 2_656 ?
O1 Co1 N1 95.46(9) 2_656 2_656 ?
O1 Co1 N1 112.34(8) 2_656 . ?
O1 Co1 N1 95.47(9) . . ?
N1 Co1 N1 119.21(10) . 2_656 ?
C3 O1 Co1 124.96(13) . . ?
C6 O2 C8 116.79(14) . . ?
C9 N1 Co1 121.08(13) . . ?
C1 N1 Co1 121.63(12) . . ?
C1 N1 C9 117.29(15) . . ?
N1 C9 H9 108.7 . . ?
N1 C9 C10 110.16(16) . . ?
N1 C9 C14 110.14(15) . . ?
C10 C9 H9 108.7 . . ?
C10 C9 C14 110.52(15) . . ?
C14 C9 H9 108.7 . . ?
N1 C1 H1 116.5 . . ?
N1 C1 C2 127.03(17) . . ?
C2 C1 H1 116.5 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C2 120.73(18) . . ?
O1 C3 C4 118.61(17) . . ?
O1 C3 C2 124.58(16) . . ?
C4 C3 C2 116.81(17) . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C9 C10 C11 110.17(16) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.06(18) . . ?
C5 C4 H4 119.0 . . ?
C7 C2 C1 115.72(17) . . ?
C3 C2 C1 124.13(17) . . ?
C3 C2 C7 120.13(16) . . ?
C9 C14 H14A 109.6 . . ?
C9 C14 H14B 109.6 . . ?
C9 C14 C13 110.25(16) . . ?
H14A C14 H14B 108.1 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
O2 C6 C5 115.02(16) . . ?
C7 C6 O2 125.72(17) . . ?
C7 C6 C5 119.26(18) . . ?
C4 C5 C6 120.97(17) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
H12A C12 H12B 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 C13 110.81(16) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C12 C11 C10 110.18(16) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C12 C13 C14 110.90(17) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.0 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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 O1 C3 C4 -166.86(12) . . . . ?
Co1 O1 C3 C2 13.8(2) . . . . ?
Co1 N1 C9 C10 71.15(16) . . . . ?
Co1 N1 C9 C14 -51.01(18) . . . . ?
Co1 N1 C1 C2 -2.9(2) . . . . ?
O1 C3 C4 C5 -179.52(16) . . . . ?
O1 C3 C2 C1 -0.6(3) . . . . ?
O1 C3 C2 C7 177.83(16) . . . . ?
O2 C6 C5 C4 179.61(16) . . . . ?
N1 C9 C10 C11 179.82(14) . . . . ?
N1 C9 C14 C13 179.34(14) . . . . ?
N1 C1 C2 C7 176.39(17) . . . . ?
N1 C1 C2 C3 -5.1(3) . . . . ?
C9 N1 C1 C2 177.83(16) . . . . ?
C9 C10 C11 C12 58.1(2) . . . . ?
C9 C14 C13 C12 -56.6(2) . . . . ?
C1 N1 C9 C10 -109.58(17) . . . . ?
C1 N1 C9 C14 128.26(17) . . . . ?
C7 C6 C5 C4 -1.2(3) . . . . ?
C3 C4 C5 C6 1.5(3) . . . . ?
C10 C9 C14 C13 57.4(2) . . . . ?
C4 C3 C2 C1 179.96(16) . . . . ?
C4 C3 C2 C7 -1.6(3) . . . . ?
C2 C7 C6 O2 178.60(16) . . . . ?
C2 C7 C6 C5 -0.4(3) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C14 C9 C10 C11 -58.25(19) . . . . ?
C6 C7 C2 C1 -179.55(16) . . . . ?
C6 C7 C2 C3 1.9(3) . . . . ?
C11 C12 C13 C14 57.0(2) . . . . ?
C13 C12 C11 C10 -57.5(2) . . . . ?
C8 O2 C6 C7 4.9(3) . . . . ?
C8 O2 C6 C5 -176.03(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2369706'
loop_
_audit_author_name
_audit_author_address
'Damir A. Safin'
;University of Tyumen, Russian Federation
Russia
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_audit_creation_date             2024-07-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H36 Co N2 O2'
_chemical_formula_sum            'C34 H36 Co N2 O2'
_chemical_formula_weight         563.58
_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 0.0033 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'

_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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   10.3688(7)
_cell_length_b                   7.6898(6)
_cell_length_c                   17.0771(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.075(6)
_cell_angle_gamma                90
_cell_volume                     1360.73(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6565
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      3.48
_shelx_estimated_absorpt_T_max   0.851
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6565
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.568
_diffrn_reflns_theta_min         3.484
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2368
_reflns_number_total             2552
_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       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.134
_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)+(0.0444P)²+0.5253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0865
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11)
;
_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 0.750000 0.80723(4) 0.250000 0.02648(13) Uani 1 2 d S T P . .
N1 N 0.60029(12) 0.68819(17) 0.29444(8) 0.0226(3) Uani 1 1 d . . . . .
O1 O 0.80290(12) 0.91902(18) 0.34532(8) 0.0361(3) Uani 1 1 d . . . . .
C1 C 0.75470(16) 0.8947(2) 0.41373(11) 0.0309(4) Uani 1 1 d . . . . .
C2 C 0.82520(18) 0.9707(3) 0.47882(13) 0.0391(5) Uani 1 1 d . . . . .
H2 H 0.904003 1.029157 0.469776 0.047 Uiso 1 1 calc R U . . .
C3 C 0.7833(2) 0.9619(3) 0.55221(13) 0.0419(5) Uani 1 1 d . . . . .
H3 H 0.834841 1.009757 0.594025 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6631(2) 0.8822(2) 0.56862(11) 0.0368(4) Uani 1 1 d . . . . .
C5 C 0.6139(2) 0.8914(3) 0.64450(12) 0.0453(5) Uani 1 1 d . . . . .
H5 H 0.664490 0.943970 0.685502 0.054 Uiso 1 1 calc R U . . .
C6 C 0.4950(3) 0.8264(3) 0.66022(12) 0.0477(6) Uani 1 1 d . . . . .
H6 H 0.461786 0.836908 0.711113 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4227(2) 0.7437(3) 0.59978(11) 0.0399(5) Uani 1 1 d . . . . .
H7 H 0.340297 0.696845 0.610184 0.048 Uiso 1 1 calc R U . . .
C8 C 0.46979(19) 0.7296(2) 0.52584(11) 0.0320(4) Uani 1 1 d . . . . .
H8 H 0.419679 0.670762 0.486428 0.038 Uiso 1 1 calc R U . . .
C9 C 0.59071(17) 0.8003(2) 0.50662(10) 0.0283(4) Uani 1 1 d . . . . .
C10 C 0.64070(16) 0.7992(2) 0.42809(10) 0.0260(4) Uani 1 1 d . . . . .
C11 C 0.57126(15) 0.7049(2) 0.36751(10) 0.0233(3) Uani 1 1 d . . . . .
H11 H 0.494844 0.647734 0.382635 0.028 Uiso 1 1 calc R U . . .
C21 C 0.51022(14) 0.5859(2) 0.24362(9) 0.0218(3) Uani 1 1 d . . . . .
H21 H 0.461669 0.503668 0.277071 0.026 Uiso 1 1 calc R U . . .
C22 C 0.41394(15) 0.7080(2) 0.20178(10) 0.0258(4) Uani 1 1 d . . . . .
H22A H 0.461427 0.795667 0.171653 0.031 Uiso 1 1 calc R U . . .
H22B H 0.363334 0.770127 0.241100 0.031 Uiso 1 1 calc R U . . .
C23 C 0.32224(16) 0.6071(2) 0.14621(10) 0.0296(4) Uani 1 1 d . . . . .
H23A H 0.269359 0.526502 0.176905 0.036 Uiso 1 1 calc R U . . .
H23B H 0.263199 0.689422 0.118408 0.036 Uiso 1 1 calc R U . . .
C24 C 0.39671(18) 0.5042(3) 0.08675(10) 0.0338(4) Uani 1 1 d . . . . .
H24A H 0.443979 0.585290 0.053053 0.041 Uiso 1 1 calc R U . . .
H24B H 0.335700 0.436482 0.052862 0.041 Uiso 1 1 calc R U . . .
C25 C 0.49189(18) 0.3814(3) 0.12824(11) 0.0330(4) Uani 1 1 d . . . . .
H25A H 0.542061 0.318891 0.088811 0.040 Uiso 1 1 calc R U . . .
H25B H 0.443865 0.293995 0.158238 0.040 Uiso 1 1 calc R U . . .
C26 C 0.58442(16) 0.4806(2) 0.18401(10) 0.0274(4) Uani 1 1 d . . . . .
H26A H 0.642369 0.397222 0.211988 0.033 Uiso 1 1 calc R U . . .
H26B H 0.638391 0.560039 0.153410 0.033 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 1.9771(14) . ?
Co1 N1 1.9771(14) 2_655 ?
Co1 O1 1.9039(13) . ?
Co1 O1 1.9039(13) 2_655 ?
N1 C11 1.301(2) . ?
N1 C21 1.478(2) . ?
O1 C1 1.301(2) . ?
C1 C2 1.433(3) . ?
C1 C10 1.420(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.343(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.426(3) . ?
C4 C5 1.412(3) . ?
C4 C9 1.423(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.365(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.416(3) . ?
C9 C10 1.455(3) . ?
C10 C11 1.436(2) . ?
C11 H11 0.9500 . ?
C21 H21 1.0000 . ?
C21 C22 1.529(2) . ?
C21 C26 1.530(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.530(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.520(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.523(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.531(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

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 124.84(8) . 2_655 ?
O1 Co1 N1 109.35(5) 2_655 . ?
O1 Co1 N1 109.35(5) . 2_655 ?
O1 Co1 N1 94.98(5) . . ?
O1 Co1 N1 94.98(5) 2_655 2_655 ?
O1 Co1 O1 126.32(9) . 2_655 ?
C11 N1 Co1 122.33(11) . . ?
C11 N1 C21 116.91(13) . . ?
C21 N1 Co1 120.61(10) . . ?
C1 O1 Co1 126.50(11) . . ?
O1 C1 C2 115.87(17) . . ?
O1 C1 C10 125.35(16) . . ?
C10 C1 C2 118.78(18) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.04(19) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.29(17) . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 120.44(18) . . ?
C5 C4 C9 120.4(2) . . ?
C9 C4 C3 119.06(19) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.41(19) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.9(2) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(2) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 121.99(19) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C10 119.49(17) . . ?
C8 C9 C4 116.44(18) . . ?
C8 C9 C10 124.02(16) . . ?
C1 C10 C9 118.86(15) . . ?
C1 C10 C11 122.39(16) . . ?
C11 C10 C9 118.74(15) . . ?
N1 C11 C10 127.87(15) . . ?
N1 C11 H11 116.1 . . ?
C10 C11 H11 116.1 . . ?
N1 C21 H21 108.8 . . ?
N1 C21 C22 109.59(13) . . ?
N1 C21 C26 110.48(12) . . ?
C22 C21 H21 108.8 . . ?
C22 C21 C26 110.46(13) . . ?
C26 C21 H21 108.8 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C21 C22 C23 111.04(14) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 C22 111.03(14) . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
C23 C24 C25 110.39(15) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C24 C25 C26 111.16(15) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C21 C26 C25 111.03(13) . . ?
C21 C26 H26A 109.4 . . ?
C21 C26 H26B 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C11 C10 -3.4(2) . . . . ?
Co1 N1 C21 C22 -81.05(14) . . . . ?
Co1 N1 C21 C26 40.88(17) . . . . ?
Co1 O1 C1 C2 169.46(12) . . . . ?
Co1 O1 C1 C10 -10.0(2) . . . . ?
N1 C21 C22 C23 177.86(13) . . . . ?
N1 C21 C26 C25 -177.06(14) . . . . ?
O1 C1 C2 C3 177.10(17) . . . . ?
O1 C1 C10 C9 -172.96(16) . . . . ?
O1 C1 C10 C11 5.6(3) . . . . ?
C1 C2 C3 C4 -2.7(3) . . . . ?
C1 C10 C11 N1 1.7(3) . . . . ?
C2 C1 C10 C9 7.6(2) . . . . ?
C2 C1 C10 C11 -173.82(16) . . . . ?
C2 C3 C4 C5 -172.83(18) . . . . ?
C2 C3 C4 C9 4.3(3) . . . . ?
C3 C4 C5 C6 175.49(18) . . . . ?
C3 C4 C9 C8 -177.54(16) . . . . ?
C3 C4 C9 C10 0.1(2) . . . . ?
C4 C5 C6 C7 2.1(3) . . . . ?
C4 C9 C10 C1 -6.0(2) . . . . ?
C4 C9 C10 C11 175.40(15) . . . . ?
C5 C4 C9 C8 -0.4(2) . . . . ?
C5 C4 C9 C10 177.23(16) . . . . ?
C5 C6 C7 C8 -0.7(3) . . . . ?
C6 C7 C8 C9 -1.4(3) . . . . ?
C7 C8 C9 C4 1.9(3) . . . . ?
C7 C8 C9 C10 -175.64(17) . . . . ?
C8 C9 C10 C1 171.44(16) . . . . ?
C8 C9 C10 C11 -7.2(2) . . . . ?
C9 C4 C5 C6 -1.6(3) . . . . ?
C9 C10 C11 N1 -179.79(15) . . . . ?
C10 C1 C2 C3 -3.4(3) . . . . ?
C11 N1 C21 C22 94.52(16) . . . . ?
C11 N1 C21 C26 -143.55(15) . . . . ?
C21 N1 C11 C10 -178.85(15) . . . . ?
C21 C22 C23 C24 -56.95(19) . . . . ?
C22 C21 C26 C25 -55.64(19) . . . . ?
C22 C23 C24 C25 57.0(2) . . . . ?
C23 C24 C25 C26 -56.8(2) . . . . ?
C24 C25 C26 C21 56.4(2) . . . . ?
C26 C21 C22 C23 55.91(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
