# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

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

data_SNNU-185
_database_code_depnum_ccdc_archive 'CCDC 2268660'
loop_
_audit_author_name
_audit_author_address
'Quan-Guo Zhai'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2023-06-09 deposited with the CCDC.	2024-09-26 downloaded from the CCDC.
;
_audit_creation_date             2023-06-09
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C17.5 Co N2.5 O4.167, [+ solvents]0.167[C3H7NO]'
_chemical_formula_sum            'C105 H63 Co6 N15 O25'
_chemical_formula_weight         2288.28
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co C N O H'
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      hexagonal
_space_group_IT_number           188
_space_group_name_H-M_alt        'P -6 c 2'
_space_group_name_Hall           'P -6c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'

_cell_length_a                   19.7252(10)
_cell_length_b                   19.7252(10)
_cell_length_c                   23.5747(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7943.6(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7820
_cell_measurement_temperature    218(13)
_cell_measurement_theta_max      23.3530
_cell_measurement_theta_min      1.7860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.957
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sphere
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          0.400
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30486
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.065
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      218(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  71.50   0.50   55.00    --   20.00  54.00   0.00   91
  2  ω     78.00 108.00   0.50   55.00    --   20.00  54.00   0.00   60
  3  ω    -73.00  45.00   0.50   55.00    --   20.00  54.00 150.00  236
  4  ω    -73.00  -5.50   0.50   55.00    --   20.00  54.00  60.00  135
  5  ω     62.00  90.00   0.50   55.00    --   20.00  54.00  60.00   56
  6  ω    -73.00 -35.50   0.50   55.00    --   20.00  54.00   0.00   75
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0221805000
_diffrn_orient_matrix_UB_12      0.0192676000
_diffrn_orient_matrix_UB_13      0.0006174000
_diffrn_orient_matrix_UB_21      -0.0319200000
_diffrn_orient_matrix_UB_22      -0.0330707000
_diffrn_orient_matrix_UB_23      -0.0128936000
_diffrn_orient_matrix_UB_31      -0.0146148000
_diffrn_orient_matrix_UB_32      -0.0161906000
_diffrn_orient_matrix_UB_33      0.0271700000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4062
_reflns_number_total             4979
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-ac4 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3-ac4 (Bourhis et al., 2015)'
_refine_diff_density_max         1.643
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.29(5)
_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     237
_refine_ls_number_reflns         4979
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0787
_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)+(0.1738P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2238
_refine_ls_wR_factor_ref         0.2389
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.71(5)
 0.29(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C5(H5), C1(H1), C2(H2), C10(H10), C9(H9), C11(H11), C12(H12),
 C15(H15), C7(H7), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_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 0.66186(10) 0.43341(9) 0.7500 0.0211(4) Uani 1 2 d S T P . .
Co2 Co 0.29929(10) 0.14965(5) 0.5000 0.0245(4) Uani 1 2 d S T P . .
O5 O 0.3091(4) 0.2393(4) 0.4489(3) 0.0337(16) Uani 1 1 d . . . . .
O3 O 0.5172(4) 0.2656(4) 0.6852(3) 0.0386(18) Uani 1 1 d . . . . .
O2 O 0.5771(5) 0.3962(4) 0.6850(4) 0.043(2) Uani 1 1 d . . . . .
N3 N 0.3876(5) 0.2516(5) 0.5437(4) 0.031(2) Uani 1 1 d . . . . .
N1 N 0.6646(8) 0.5417(6) 0.7500 0.027(2) Uani 1 2 d S T P . .
O1 O 0.6667 0.3333 0.7500 0.048(5) Uani 1 6 d S TU P . .
N2 N 0.8495(5) 1.0603(5) 0.9473(3) 0.0350(19) Uani 1 1 d . . . . .
C8 C 0.8329(6) 0.9635(5) 0.8548(4) 0.032(2) Uani 1 1 d . . . . .
O4 O 0.3729(7) 0.3689(5) 0.4355(4) 0.069(3) Uani 1 1 d . . . . .
C16 C 0.4292(6) 0.2572(6) 0.5918(4) 0.029(2) Uani 1 1 d . . . . .
H16 H 0.4197 0.2108 0.6098 0.035 Uiso 1 1 calc R U . . .
C3 C 0.7242(8) 0.7059(8) 0.7500 0.026(3) Uani 1 2 d S T P . .
C18 C 0.4009(6) 0.3187(6) 0.5182(5) 0.035(2) Uani 1 1 d . . . . .
C13 C 0.5307(5) 0.3307(6) 0.6661(4) 0.029(2) Uani 1 1 d . . . . .
C4 C 0.7618(8) 0.7941(7) 0.7500 0.026(3) Uani 1 2 d S T P . .
C5 C 0.7783(6) 0.8346(5) 0.7999(4) 0.027(2) Uani 1 1 d . . . . .
H5 H 0.7634 0.8065 0.8342 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4842(5) 0.3275(7) 0.6147(4) 0.030(2) Uani 1 1 d . . . . .
C1 C 0.6776(7) 0.5829(6) 0.7988(4) 0.033(2) Uani 1 1 d . . . . .
H1 H 0.6659 0.5558 0.8335 0.040 Uiso 1 1 calc R U . . .
C6 C 0.8168(6) 0.9170(6) 0.8019(4) 0.029(2) Uani 1 1 d . . . . .
C2 C 0.7076(7) 0.6637(6) 0.7997(4) 0.034(2) Uani 1 1 d . . . . .
H2 H 0.7167 0.6897 0.8346 0.041 Uiso 1 1 calc R U . . .
C10 C 0.8969(7) 1.0362(6) 0.8592(5) 0.046(3) Uani 1 1 d . . . . .
H10 H 0.9356 1.0541 0.8308 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3571(6) 0.3087(6) 0.4632(4) 0.035(2) Uani 1 1 d . . . . .
C9 C 0.7811(7) 0.9367(6) 0.8997(5) 0.040(3) Uani 1 1 d . . . . .
H9 H 0.7399 0.8844 0.8996 0.048 Uiso 1 1 calc R U . . .
C11 C 0.7882(7) 0.9854(6) 0.9453(5) 0.040(3) Uani 1 1 d . . . . .
H11 H 0.7508 0.9664 0.9746 0.048 Uiso 1 1 calc R U . . .
C12 C 0.9063(6) 1.0853(7) 0.9057(5) 0.043(3) Uani 1 1 d . . . . .
H12 H 0.9513 1.1351 0.9084 0.051 Uiso 1 1 calc R U . . .
C15 C 0.4932(7) 0.3969(6) 0.5882(6) 0.047(3) Uani 1 1 d . . . . .
H15 H 0.5274 0.4463 0.6039 0.056 Uiso 1 1 calc R U . . .
C7 C 0.8373(8) 0.9581(8) 0.7500 0.036(3) Uani 1 2 d S T P . .
H7 H 0.8647 1.0131 0.7500 0.043 Uiso 1 2 calc R U P . .
C17 C 0.4529(8) 0.3910(7) 0.5413(6) 0.055(4) Uani 1 1 d . . . . .
H17 H 0.4599 0.4368 0.5236 0.066 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 O3 2.130(8) 3_665 ?
Co1 O3 2.130(8) 6_666 ?
Co1 O2 2.111(8) . ?
Co1 O2 2.111(8) 4_556 ?
Co1 N1 2.109(10) . ?
Co1 O1 2.0232(15) . ?
Co2 O5 2.068(7) . ?
Co2 O5 2.068(7) 12_556 ?
Co2 N3 2.153(8) 12_556 ?
Co2 N3 2.153(8) . ?
Co2 N2 2.149(8) 6_566 ?
Co2 N2 2.149(8) 8_544 ?
O5 C19 1.261(12) . ?
O3 Co1 2.130(8) 2_655 ?
O3 C13 1.258(13) . ?
O2 C13 1.234(13) . ?
N3 C16 1.371(13) . ?
N3 C18 1.354(13) . ?
N1 C1 1.357(11) . ?
N1 C1 1.357(11) 4_556 ?
O1 Co1 2.0232(15) 2_655 ?
O1 Co1 2.0232(15) 3_665 ?
N2 Co2 2.149(8) 5_666 ?
N2 C11 1.365(13) . ?
N2 C12 1.381(13) . ?
C8 C6 1.484(13) . ?
C8 C10 1.361(14) . ?
C8 C9 1.381(15) . ?
O4 C19 1.250(12) . ?
C16 H16 0.9400 . ?
C16 C14 1.374(15) . ?
C3 C4 1.513(18) . ?
C3 C2 1.378(12) . ?
C3 C2 1.378(12) 4_556 ?
C18 C19 1.516(15) . ?
C18 C17 1.387(16) . ?
C13 C14 1.501(12) . ?
C4 C5 1.367(11) . ?
C4 C5 1.367(11) 4_556 ?
C5 H5 0.9400 . ?
C5 C6 1.410(13) . ?
C14 C15 1.432(16) . ?
C1 H1 0.9400 . ?
C1 C2 1.397(14) . ?
C6 C7 1.410(12) . ?
C2 H2 0.9400 . ?
C10 H10 0.9400 . ?
C10 C12 1.412(15) . ?
C9 H9 0.9400 . ?
C9 C11 1.402(14) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C15 H15 0.9400 . ?
C15 C17 1.332(17) . ?
C7 C6 1.410(12) 4_556 ?
C7 H7 0.9400 . ?
C17 H17 0.9400 . ?

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
O3 Co1 O3 91.7(5) 6_666 3_665 ?
O2 Co1 O3 173.9(3) 4_556 3_665 ?
O2 Co1 O3 87.3(3) 4_556 6_666 ?
O2 Co1 O3 87.3(3) . 3_665 ?
O2 Co1 O3 173.9(3) . 6_666 ?
O2 Co1 O2 93.1(5) . 4_556 ?
N1 Co1 O3 85.8(3) . 3_665 ?
N1 Co1 O3 85.8(3) . 6_666 ?
N1 Co1 O2 88.1(3) . 4_556 ?
N1 Co1 O2 88.1(3) . . ?
O1 Co1 O3 91.6(2) . 6_666 ?
O1 Co1 O3 91.6(2) . 3_665 ?
O1 Co1 O2 94.4(2) . . ?
O1 Co1 O2 94.4(2) . 4_556 ?
O1 Co1 N1 176.4(4) . . ?
O5 Co2 O5 170.7(4) . 12_556 ?
O5 Co2 N3 78.1(3) 12_556 12_556 ?
O5 Co2 N3 95.3(3) . 12_556 ?
O5 Co2 N3 95.3(3) 12_556 . ?
O5 Co2 N3 78.1(3) . . ?
O5 Co2 N2 93.1(3) 12_556 6_566 ?
O5 Co2 N2 93.4(3) 12_556 8_544 ?
O5 Co2 N2 93.4(3) . 6_566 ?
O5 Co2 N2 93.1(3) . 8_544 ?
N3 Co2 N3 91.1(5) . 12_556 ?
N2 Co2 N3 89.8(3) 8_544 12_556 ?
N2 Co2 N3 171.2(3) 8_544 . ?
N2 Co2 N3 89.8(3) 6_566 . ?
N2 Co2 N3 171.2(3) 6_566 12_556 ?
N2 Co2 N2 90.6(5) 6_566 8_544 ?
C19 O5 Co2 118.1(7) . . ?
C13 O3 Co1 135.1(6) . 2_655 ?
C13 O2 Co1 132.1(7) . . ?
C16 N3 Co2 130.0(7) . . ?
C18 N3 Co2 111.8(7) . . ?
C18 N3 C16 118.2(9) . . ?
C1 N1 Co1 120.5(5) . . ?
C1 N1 Co1 120.5(5) 4_556 . ?
C1 N1 C1 116.0(10) 4_556 . ?
Co1 O1 Co1 120.0 3_665 2_655 ?
Co1 O1 Co1 120.001(1) 2_655 . ?
Co1 O1 Co1 119.999(1) 3_665 . ?
C11 N2 Co2 123.2(7) . 5_666 ?
C11 N2 C12 118.9(9) . . ?
C12 N2 Co2 116.5(7) . 5_666 ?
C10 C8 C6 121.0(10) . . ?
C10 C8 C9 117.7(10) . . ?
C9 C8 C6 121.2(9) . . ?
N3 C16 H16 118.4 . . ?
N3 C16 C14 123.1(9) . . ?
C14 C16 H16 118.4 . . ?
C2 C3 C4 121.8(6) . . ?
C2 C3 C4 121.8(6) 4_556 . ?
C2 C3 C2 116.4(12) 4_556 . ?
N3 C18 C19 115.7(9) . . ?
N3 C18 C17 120.9(10) . . ?
C17 C18 C19 123.4(9) . . ?
O3 C13 C14 115.6(9) . . ?
O2 C13 O3 127.4(9) . . ?
O2 C13 C14 117.0(10) . . ?
C5 C4 C3 120.6(6) 4_556 . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 C5 118.9(12) . 4_556 ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.4(9) . . ?
C6 C5 H5 118.8 . . ?
C16 C14 C13 121.2(10) . . ?
C16 C14 C15 116.8(8) . . ?
C15 C14 C13 122.0(10) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(8) . . ?
C2 C1 H1 118.6 . . ?
C5 C6 C8 124.4(9) . . ?
C7 C6 C8 117.6(9) . . ?
C7 C6 C5 117.9(9) . . ?
C3 C2 C1 120.9(9) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C8 C10 H10 119.4 . . ?
C8 C10 C12 121.1(10) . . ?
C12 C10 H10 119.4 . . ?
O5 C19 C18 116.1(9) . . ?
O4 C19 O5 125.9(10) . . ?
O4 C19 C18 118.0(9) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C11 121.7(10) . . ?
C11 C9 H9 119.2 . . ?
N2 C11 C9 120.0(10) . . ?
N2 C11 H11 120.0 . . ?
C9 C11 H11 120.0 . . ?
N2 C12 C10 120.1(10) . . ?
N2 C12 H12 119.9 . . ?
C10 C12 H12 119.9 . . ?
C14 C15 H15 120.1 . . ?
C17 C15 C14 119.7(10) . . ?
C17 C15 H15 120.1 . . ?
C6 C7 C6 120.3(13) . 4_556 ?
C6 C7 H7 119.8 4_556 . ?
C6 C7 H7 119.8 . . ?
C18 C17 H17 119.4 . . ?
C15 C17 C18 121.2(11) . . ?
C15 C17 H17 119.4 . . ?

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 O3 C13 O2 -6.4(16) 2_655 . . . ?
Co1 O3 C13 C14 174.0(7) 2_655 . . . ?
Co1 O2 C13 O3 6.7(16) . . . . ?
Co1 O2 C13 C14 -173.7(7) . . . . ?
Co1 N1 C1 C2 156.3(9) . . . . ?
Co2 O5 C19 O4 176.0(10) . . . . ?
Co2 O5 C19 C18 -2.0(12) . . . . ?
Co2 N3 C16 C14 -179.9(7) . . . . ?
Co2 N3 C18 C19 -4.5(11) . . . . ?
Co2 N3 C18 C17 176.8(10) . . . . ?
Co2 N2 C11 C9 161.8(8) 5_666 . . . ?
Co2 N2 C12 C10 -160.9(10) 5_666 . . . ?
O3 C13 C14 C16 1.8(13) . . . . ?
O3 C13 C14 C15 -179.9(10) . . . . ?
O2 C13 C14 C16 -177.9(9) . . . . ?
O2 C13 C14 C15 0.5(14) . . . . ?
N3 C16 C14 C13 -177.5(9) . . . . ?
N3 C16 C14 C15 4.1(14) . . . . ?
N3 C18 C19 O5 4.5(14) . . . . ?
N3 C18 C19 O4 -173.7(11) . . . . ?
N3 C18 C17 C15 2(2) . . . . ?
N1 C1 C2 C3 1.4(19) . . . . ?
C8 C6 C7 C6 -174.0(9) . . . 4_556 ?
C8 C10 C12 N2 -1(2) . . . . ?
C8 C9 C11 N2 -2.9(18) . . . . ?
C16 N3 C18 C19 176.1(9) . . . . ?
C16 N3 C18 C17 -2.6(16) . . . . ?
C16 C14 C15 C17 -4.4(17) . . . . ?
C3 C4 C5 C6 176.7(11) . . . . ?
C18 N3 C16 C14 -0.7(15) . . . . ?
C13 C14 C15 C17 177.2(12) . . . . ?
C4 C3 C2 C1 -175.9(11) . . . . ?
C4 C5 C6 C8 177.2(11) . . . . ?
C4 C5 C6 C7 1.2(17) . . . . ?
C5 C4 C5 C6 -5(2) 4_556 . . . ?
C5 C6 C7 C6 2(2) . . . 4_556 ?
C14 C15 C17 C18 1(2) . . . . ?
C1 N1 C1 C2 -4(2) 4_556 . . . ?
C6 C8 C10 C12 170.2(11) . . . . ?
C6 C8 C9 C11 -168.2(10) . . . . ?
C2 C3 C4 C5 -179.4(12) 4_556 . . . ?
C2 C3 C4 C5 -2.0(19) . . . . ?
C2 C3 C4 C5 2.0(19) 4_556 . . 4_556 ?
C2 C3 C4 C5 179.4(12) . . . 4_556 ?
C2 C3 C2 C1 2(2) 4_556 . . . ?
C10 C8 C6 C5 149.4(11) . . . . ?
C10 C8 C6 C7 -34.6(17) . . . . ?
C10 C8 C9 C11 7.6(17) . . . . ?
C19 C18 C17 C15 -176.4(12) . . . . ?
C9 C8 C6 C5 -35.0(16) . . . . ?
C9 C8 C6 C7 141.1(12) . . . . ?
C9 C8 C10 C12 -5.6(19) . . . . ?
C11 N2 C12 C10 5.8(17) . . . . ?
C12 N2 C11 C9 -3.9(17) . . . . ?
C17 C18 C19 O5 -176.8(11) . . . . ?
C17 C18 C19 O4 5.0(18) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 96 electrons were 
found in a volume of 3902Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
0.45[C2H6O], 1[C3H7NO] per Unit Cell 
which account for 103 electrons 
per unit cell.
;
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 0.000 0.000 0.000 67.3 9.9 '0.45 EtOH'
2 0.000 0.000 0.250 15.8 0.0 ?
3 0.000 0.000 0.500 67.3 9.9 '0.45 EtOH'
4 0.000 0.000 0.750 15.8 0.0 ?
5 0.333 0.667 -0.330 3395.5 0.0 ?
6 0.667 0.333 0.500 170.4 37.6 '1 C3H7NO'
7 0.667 0.333 1.000 170.4 37.6 '1 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.757
_oxdiff_exptl_absorpt_empirical_full_min 0.811
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.71(5)
2 0.29(5)

####################################################################### 
# 
# 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_SNNU-186
_database_code_depnum_ccdc_archive 'CCDC 2268661'
loop_
_audit_author_name
_audit_author_address
'Quan-Guo Zhai'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2023-06-09 deposited with the CCDC.	2024-09-26 downloaded from the CCDC.
;
_audit_creation_date             2022-12-27
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C102 H60 Co6 N18 O25'
_chemical_formula_sum            'C102 H60 Co6 N18 O25'
_chemical_formula_weight         2291.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      hexagonal
_space_group_IT_number           188
_space_group_name_H-M_alt        'P -6 c 2'
_space_group_name_Hall           'P -6c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'

_cell_length_a                   19.8699(4)
_cell_length_b                   19.8699(4)
_cell_length_c                   23.3404(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7980.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9025
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.15
_cell_measurement_theta_min      3.49
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.7005
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.954
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            52454
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.604
_diffrn_reflns_theta_min         2.050
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                5010
_reflns_number_total             8014
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
 Flack x determined using 1789 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.000(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         8014
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      1.006
_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)+(0.1319P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.2125
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.62(4)
 0.38(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C7(H7), C10(H10), C11(H11), C15(H15), C4(H4), C14(H14), C2(H2),
 C3(H3), C1(H1)
;
_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 0.33838(7) 0.56743(6) 0.2500 0.0262(3) Uani 1 2 d S T P . .
Co2 Co 0.70337(7) 0.85168(3) 0.5000 0.0306(3) Uani 1 2 d S T P . .
O4 O 0.6953(3) 0.7622(3) 0.5506(2) 0.0422(11) Uani 1 1 d . . . . .
O2 O 0.4808(3) 0.7343(3) 0.3156(2) 0.0464(13) Uani 1 1 d . . . . .
O1 O 0.4229(3) 0.6045(3) 0.3156(2) 0.0488(13) Uani 1 1 d . . . . .
N5 N 0.6146(3) 0.7491(3) 0.4556(2) 0.0355(12) Uani 1 1 d . . . . .
N3 N 0.3343(5) 0.4582(4) 0.2500 0.0326(14) Uani 1 2 d S T P . .
O5 O 0.3333 0.6667 0.2500 0.062(4) Uani 1 6 d S T P . .
N2 N 0.1474(4) -0.0626(3) 0.0571(2) 0.0425(13) Uani 1 1 d . . . . .
C9 C 0.2796(5) 0.2980(5) 0.2500 0.0322(18) Uani 1 2 d S T P . .
N1 N 0.1676(5) 0.0472(5) 0.2500 0.047(2) Uani 1 2 d S T P . .
C8 C 0.2428(5) 0.2100(5) 0.2500 0.0319(19) Uani 1 2 d S T P . .
C17 C 0.5739(4) 0.7432(4) 0.4089(3) 0.0356(15) Uani 1 1 d . . . . .
H17 H 0.5835 0.7888 0.3906 0.043 Uiso 1 1 calc R U . . .
C5 C 0.1699(4) 0.0387(4) 0.1485(3) 0.0424(16) Uani 1 1 d . . . . .
C13 C 0.5177(4) 0.6730(5) 0.3856(3) 0.0390(13) Uani 1 1 d . . . . .
C16 C 0.6034(4) 0.6840(4) 0.4806(3) 0.0422(17) Uani 1 1 d . . . . .
C7 C 0.2263(5) 0.1687(4) 0.1994(3) 0.0397(15) Uani 1 1 d . . . . .
H7 H 0.2404 0.1949 0.1646 0.048 Uiso 1 1 calc R U . . .
C10 C 0.2962(4) 0.3389(4) 0.1992(3) 0.0379(15) Uani 1 1 d . . . . .
H10 H 0.2900 0.3137 0.1643 0.046 Uiso 1 1 calc R U . . .
C12 C 0.4693(3) 0.6706(4) 0.3342(2) 0.0340(13) Uani 1 1 d . . . . .
O3 O 0.6386(5) 0.6346(4) 0.5612(3) 0.095(3) Uani 1 1 d . . . . .
C11 C 0.3223(4) 0.4181(3) 0.2006(2) 0.0341(14) Uani 1 1 d . . . . .
H11 H 0.3319 0.4447 0.1661 0.041 Uiso 1 1 calc R U . . .
C6 C 0.1890(5) 0.0885(4) 0.2004(3) 0.0409(16) Uani 1 1 d . . . . .
C18 C 0.6497(5) 0.6933(4) 0.5347(3) 0.0451(18) Uani 1 1 d . . . . .
C15 C 0.5506(5) 0.6108(5) 0.4583(4) 0.063(3) Uani 1 1 d . . . . .
H15 H 0.5449 0.5663 0.4759 0.076 Uiso 1 1 calc R U . . .
C4 C 0.2084(6) 0.0660(4) 0.0966(3) 0.054(2) Uani 1 1 d . . . . .
H4 H 0.2421 0.1189 0.0914 0.065 Uiso 1 1 calc R U . . .
C14 C 0.5073(5) 0.6045(4) 0.4110(4) 0.054(2) Uani 1 1 d . . . . .
H14 H 0.4719 0.5561 0.3961 0.065 Uiso 1 1 calc R U . . .
C2 C 0.1967(6) 0.0146(5) 0.0528(3) 0.058(2) Uani 1 1 d . . . . .
H2 H 0.2240 0.0341 0.0187 0.070 Uiso 1 1 calc R U . . .
C3 C 0.1161(6) -0.0382(5) 0.1514(4) 0.075(3) Uani 1 1 d . . . . .
H3 H 0.0853 -0.0581 0.1839 0.090 Uiso 1 1 calc R U . . .
C1 C 0.1069(6) -0.0880(5) 0.1053(4) 0.075(3) Uani 1 1 d . . . . .
H1 H 0.0710 -0.1407 0.1089 0.090 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 O2 2.120(5) 6_565 ?
Co1 O2 2.120(5) 3_565 ?
Co1 O1 2.115(5) . ?
Co1 O1 2.115(5) 4 ?
Co1 N3 2.131(6) . ?
Co1 O5 2.0238(10) . ?
Co2 O4 2.073(5) . ?
Co2 O4 2.073(5) 12_566 ?
Co2 N5 2.178(6) 12_566 ?
Co2 N5 2.178(6) . ?
Co2 N2 2.170(6) 8_665 ?
Co2 N2 2.170(6) 6_665 ?
O4 C18 1.262(8) . ?
O2 Co1 2.120(5) 2_665 ?
O2 C12 1.247(9) . ?
O1 C12 1.246(8) . ?
N5 C17 1.328(8) . ?
N5 C16 1.331(8) . ?
N3 C11 1.353(7) . ?
N3 C11 1.353(7) 4 ?
O5 Co1 2.0238(10) 3_565 ?
O5 Co1 2.0238(10) 2_665 ?
N2 Co2 2.170(6) 5_655 ?
N2 C2 1.350(10) . ?
N2 C1 1.328(10) . ?
C9 C8 1.521(12) . ?
C9 C10 1.382(8) . ?
C9 C10 1.382(8) 4 ?
N1 C6 1.359(8) 4 ?
N1 C6 1.359(8) . ?
C8 C7 1.380(7) 4 ?
C8 C7 1.380(7) . ?
C17 H17 0.9300 . ?
C17 C13 1.389(10) . ?
C5 C6 1.489(9) . ?
C5 C4 1.388(10) . ?
C5 C3 1.360(11) . ?
C13 C12 1.524(8) . ?
C13 C14 1.401(11) . ?
C16 C18 1.518(9) . ?
C16 C15 1.400(11) . ?
C7 H7 0.9300 . ?
C7 C6 1.381(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(8) . ?
O3 C18 1.240(9) . ?
C11 H11 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.366(11) . ?
C4 H4 0.9300 . ?
C4 C2 1.380(10) . ?
C14 H14 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C3 C1 1.408(12) . ?
C1 H1 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
O2 Co1 O2 92.6(3) 6_565 3_565 ?
O2 Co1 N3 85.6(2) 3_565 . ?
O2 Co1 N3 85.6(2) 6_565 . ?
O1 Co1 O2 174.05(19) . 6_565 ?
O1 Co1 O2 87.0(2) . 3_565 ?
O1 Co1 O2 87.0(2) 4 6_565 ?
O1 Co1 O2 174.05(19) 4 3_565 ?
O1 Co1 O1 92.8(3) . 4 ?
O1 Co1 N3 88.5(2) 4 . ?
O1 Co1 N3 88.5(2) . . ?
O5 Co1 O2 91.43(14) . 3_565 ?
O5 Co1 O2 91.43(14) . 6_565 ?
O5 Co1 O1 94.51(14) . . ?
O5 Co1 O1 94.51(14) . 4 ?
O5 Co1 N3 175.7(2) . . ?
O4 Co2 O4 172.3(3) . 12_566 ?
O4 Co2 N5 96.7(2) 12_566 . ?
O4 Co2 N5 77.81(19) 12_566 12_566 ?
O4 Co2 N5 77.82(19) . . ?
O4 Co2 N5 96.7(2) . 12_566 ?
O4 Co2 N2 94.5(2) . 6_665 ?
O4 Co2 N2 94.5(2) 12_566 8_665 ?
O4 Co2 N2 90.8(2) . 8_665 ?
O4 Co2 N2 90.8(2) 12_566 6_665 ?
N5 Co2 N5 90.9(3) . 12_566 ?
N2 Co2 N5 168.5(2) 6_665 12_566 ?
N2 Co2 N5 89.1(2) 6_665 . ?
N2 Co2 N5 168.5(2) 8_665 . ?
N2 Co2 N5 89.1(2) 8_665 12_566 ?
N2 Co2 N2 93.2(3) 6_665 8_665 ?
C18 O4 Co2 117.9(4) . . ?
C12 O2 Co1 135.6(4) . 2_665 ?
C12 O1 Co1 131.2(4) . . ?
C17 N5 Co2 130.2(5) . . ?
C17 N5 C16 118.4(6) . . ?
C16 N5 Co2 111.4(4) . . ?
C11 N3 Co1 120.4(3) 4 . ?
C11 N3 Co1 120.4(3) . . ?
C11 N3 C11 116.9(7) 4 . ?
Co1 O5 Co1 120.0 2_665 . ?
Co1 O5 Co1 120.0 3_565 . ?
Co1 O5 Co1 120.000(1) 3_565 2_665 ?
C2 N2 Co2 124.0(5) . 5_655 ?
C1 N2 Co2 117.7(5) . 5_655 ?
C1 N2 C2 116.9(6) . . ?
C10 C9 C8 120.8(4) 4 . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 C10 118.3(8) 4 . ?
C6 N1 C6 116.9(9) 4 . ?
C7 C8 C9 121.2(4) . . ?
C7 C8 C9 121.2(4) 4 . ?
C7 C8 C7 117.6(8) . 4 ?
N5 C17 H17 118.1 . . ?
N5 C17 C13 123.9(6) . . ?
C13 C17 H17 118.1 . . ?
C4 C5 C6 122.8(6) . . ?
C3 C5 C6 120.1(7) . . ?
C3 C5 C4 116.9(7) . . ?
C17 C13 C12 121.1(7) . . ?
C17 C13 C14 117.7(6) . . ?
C14 C13 C12 121.2(7) . . ?
N5 C16 C18 116.7(6) . . ?
N5 C16 C15 121.4(6) . . ?
C15 C16 C18 121.9(6) . . ?
C8 C7 H7 119.9 . . ?
C8 C7 C6 120.2(6) . . ?
C6 C7 H7 119.9 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.3(6) . . ?
C11 C10 H10 120.3 . . ?
O2 C12 C13 116.7(6) . . ?
O1 C12 O2 127.8(6) . . ?
O1 C12 C13 115.5(6) . . ?
N3 C11 C10 122.9(5) . . ?
N3 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
N1 C6 C5 113.1(6) . . ?
N1 C6 C7 122.4(7) . . ?
C7 C6 C5 124.4(6) . . ?
O4 C18 C16 116.1(6) . . ?
O3 C18 O4 124.5(7) . . ?
O3 C18 C16 119.3(6) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.4(8) . . ?
C14 C15 H15 119.8 . . ?
C5 C4 H4 120.0 . . ?
C2 C4 C5 120.1(7) . . ?
C2 C4 H4 120.0 . . ?
C13 C14 H14 120.9 . . ?
C15 C14 C13 118.1(7) . . ?
C15 C14 H14 120.9 . . ?
N2 C2 C4 122.9(7) . . ?
N2 C2 H2 118.6 . . ?
C4 C2 H2 118.6 . . ?
C5 C3 H3 119.9 . . ?
C5 C3 C1 120.2(8) . . ?
C1 C3 H3 119.9 . . ?
N2 C1 C3 122.6(7) . . ?
N2 C1 H1 118.7 . . ?
C3 C1 H1 118.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C12 O1 2.9(11) 2_665 . . . ?
Co1 O2 C12 C13 -177.4(5) 2_665 . . . ?
Co1 O1 C12 O2 -4.7(11) . . . . ?
Co1 O1 C12 C13 175.7(5) . . . . ?
Co1 N3 C11 C10 -160.2(6) . . . . ?
Co2 O4 C18 C16 -2.0(9) . . . . ?
Co2 O4 C18 O3 -179.0(8) . . . . ?
Co2 N5 C17 C13 -179.1(5) . . . . ?
Co2 N5 C16 C18 2.9(9) . . . . ?
Co2 N5 C16 C15 -178.1(7) . . . . ?
Co2 N2 C2 C4 -163.5(7) 5_655 . . . ?
Co2 N2 C1 C3 164.7(10) 5_655 . . . ?
N5 C17 C13 C12 175.8(6) . . . . ?
N5 C17 C13 C14 -4.3(10) . . . . ?
N5 C16 C18 O4 -0.8(11) . . . . ?
N5 C16 C18 O3 176.4(8) . . . . ?
N5 C16 C15 C14 -1.9(14) . . . . ?
C9 C8 C7 C6 -176.5(8) . . . . ?
C9 C10 C11 N3 1.8(12) . . . . ?
C8 C9 C10 C11 173.3(7) . . . . ?
C8 C7 C6 N1 -0.4(14) . . . . ?
C8 C7 C6 C5 -178.8(8) . . . . ?
C17 N5 C16 C18 -178.6(7) . . . . ?
C17 N5 C16 C15 0.4(12) . . . . ?
C17 C13 C12 O2 -2.4(9) . . . . ?
C17 C13 C12 O1 177.3(6) . . . . ?
C17 C13 C14 C15 2.6(11) . . . . ?
C5 C4 C2 N2 1.5(15) . . . . ?
C5 C3 C1 N2 -2.2(19) . . . . ?
C16 N5 C17 C13 2.8(11) . . . . ?
C16 C15 C14 C13 0.3(14) . . . . ?
C7 C8 C7 C6 5.1(15) 4 . . . ?
C10 C9 C8 C7 -179.7(8) 4 . . . ?
C10 C9 C8 C7 -1.3(13) 4 . . 4 ?
C10 C9 C8 C7 179.7(8) . . . 4 ?
C10 C9 C8 C7 1.3(13) . . . . ?
C10 C9 C10 C11 -5.7(14) 4 . . . ?
C12 C13 C14 C15 -177.5(8) . . . . ?
C11 N3 C11 C10 2.2(14) 4 . . . ?
C6 N1 C6 C5 174.4(6) 4 . . . ?
C6 N1 C6 C7 -4.2(16) 4 . . . ?
C6 C5 C4 C2 170.0(8) . . . . ?
C6 C5 C3 C1 -169.8(10) . . . . ?
C18 C16 C15 C14 177.1(9) . . . . ?
C15 C16 C18 O4 -179.8(8) . . . . ?
C15 C16 C18 O3 -2.6(14) . . . . ?
C4 C5 C6 N1 -156.8(9) . . . . ?
C4 C5 C6 C7 21.6(13) . . . . ?
C4 C5 C3 C1 6.4(16) . . . . ?
C14 C13 C12 O2 177.7(7) . . . . ?
C14 C13 C12 O1 -2.6(10) . . . . ?
C2 N2 C1 C3 -2.5(16) . . . . ?
C3 C5 C6 N1 19.0(12) . . . . ?
C3 C5 C6 C7 -162.5(9) . . . . ?
C3 C5 C4 C2 -6.0(14) . . . . ?
C1 N2 C2 C4 2.8(14) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 98 electrons were 
found in a volume of 4020Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
0.009[C2H8N], 0.018[C3H7NO] per Unit Cell 
which account for 96 electrons 
per unit cell.
;
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 0.000 0.000 -0.275 208.4 24.3 '0.9 DMA'
2 -0.333 0.333 -0.027 3437.7 0.0 ?
3 0.333 0.667 0.500 187.2 37.3 '0.9 DMF'
4 0.333 0.667 0.000 187.2 37.3 '0.9 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.62(4)
2 0.38(4)

