# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 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. 
# 
#######################################################################

data_mo_changjf241206_2_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2447985'
loop_
_audit_author_name
_audit_author_address
GXZ
;northeast normal university
China
;
_audit_update_record             
;
2025-04-30 deposited with the CCDC.	2025-07-07 downloaded from the CCDC.
;
_audit_creation_date             2025-04-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C112 H64 Co6 N16 O16, 1[]'
_chemical_formula_sum            'C112 H64 Co6 N16 O16'
_chemical_formula_weight         2243.37
_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      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   16.6853(10)
_cell_length_b                   16.6853(10)
_cell_length_c                   16.7371(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4659.6(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6112
_cell_measurement_temperature    295.00
_cell_measurement_theta_max      25.134
_cell_measurement_theta_min      2.985
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1382 before and 0.0773 after correction.
The Ratio of minimum to maximum transmission is 0.7766.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.799
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15415
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.946
_diffrn_reflns_theta_min         2.434
_diffrn_ambient_temperature      295.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1082
_reflns_number_total             1327
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.321
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1327
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.127
_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)+(0.0806P)²+9.4136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1509
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
N2 \\sim N3 \\sim C9 \\sim C10: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
3. Others
 Fixed Sof: C9(0.25) H9(0.25) C10(0.25) H10(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C9(H9), C10(H10)
;
_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 0.500000 0.500000 0.500000 0.0260(4) Uani 1 16 d S T P . .
Co2 Co 0.000000 0.000000 0.42147(6) 0.0327(3) Uani 1 8 d S T P . .
O1 O 0.08498(12) 0.08498(12) 0.4335(2) 0.0544(8) Uani 1 2 d S T P . .
N1 N 0.500000 0.3814(2) 0.500000 0.0319(9) Uani 1 4 d S T P . .
N2 N 0.500000 0.500000 0.6337(5) 0.0465(17) Uani 1 8 d S TU P . .
N3 N 0.500000 0.500000 0.7972(4) 0.0427(16) Uani 1 8 d S TU P . .
C1 C 0.1096(2) 0.1096(2) 0.500000 0.0412(13) Uani 1 4 d S T P . .
C2 C 0.1736(2) 0.1736(2) 0.500000 0.0430(14) Uani 1 4 d S T P . .
C3 C 0.20283(19) 0.20283(19) 0.4296(3) 0.0666(15) Uani 1 2 d S T P . .
H3 H 0.183321 0.183320 0.381332 0.080 Uiso 1 2 calc R U P . .
C4 C 0.26191(18) 0.26191(18) 0.4300(3) 0.0693(16) Uani 1 2 d S T P . .
H4 H 0.281531 0.281531 0.381836 0.083 Uiso 1 2 calc R U P . .
C5 C 0.2912(2) 0.2912(2) 0.500000 0.0396(13) Uani 1 4 d S T P . .
C6 C 0.3549(2) 0.3549(2) 0.500000 0.0370(12) Uani 1 4 d S T P . .
C7 C 0.4345(2) 0.3314(2) 0.500000 0.0383(9) Uani 1 2 d S T P . .
C8 C 0.4596(2) 0.2488(2) 0.500000 0.0573(13) Uani 1 2 d S T P . .
H8 H 0.426429 0.204011 0.500000 0.069 Uiso 1 2 calc R U P . .
C9 C 0.5451(4) 0.5451(4) 0.6723(8) 0.091(3) Uani 0.5 2 d S TU P . .
H9 H 0.579578 0.579578 0.645328 0.110 Uiso 0.5 2 calc R U P . .
C10 C 0.5444(4) 0.5444(4) 0.7582(7) 0.088(3) Uani 0.5 2 d S TU P . .
H10 H 0.578709 0.578709 0.785434 0.106 Uiso 0.5 2 calc R U P . .


_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 1.979(4) 19_566 ?
Co1 N1 1.979(4) 3_655 ?
Co1 N1 1.979(4) 17_666 ?
Co1 N1 1.979(4) . ?
Co1 N2 2.238(8) . ?
Co1 N2 2.238(8) 17_666 ?
Co2 Co2 2.629(2) 17_556 ?
Co2 O1 2.015(3) 2 ?
Co2 O1 2.015(3) . ?
Co2 O1 2.015(3) 4 ?
Co2 O1 2.015(3) 3 ?
Co2 N3 2.080(7) 9_444 ?
O1 C1 1.256(4) . ?
N1 C7 1.375(4) 5_656 ?
N1 C7 1.375(4) . ?
N2 C9 1.245(11) 2_665 ?
N2 C9 1.245(11) . ?
N2 C9 1.245(11) 22_655 ?
N2 C9 1.245(11) 3_655 ?
N2 C9 1.245(11) 21_565 ?
N2 C9 1.245(11) 4_565 ?
N3 C10 1.234(11) 2_665 ?
N3 C10 1.234(11) . ?
N3 C10 1.234(11) 3_655 ?
N3 C10 1.234(11) 21_565 ?
N3 C10 1.234(11) 4_565 ?
N3 C10 1.234(11) 22_655 ?
C1 C2 1.509(7) . ?
C2 C3 1.366(5) . ?
C2 C3 1.366(5) 18_556 ?
C3 H3 0.9300 . ?
C3 C4 1.394(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.360(5) . ?
C5 C6 1.503(6) . ?
C6 C7 1.384(4) 7_556 ?
C6 C7 1.384(4) . ?
C7 C8 1.441(5) . ?
C8 C8 1.348(8) 5_656 ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.438(18) . ?
C10 H10 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 180.0 19_566 3_655 ?
N1 Co1 N1 90.000(1) 19_566 . ?
N1 Co1 N1 90.0 3_655 . ?
N1 Co1 N1 90.000(1) 3_655 17_666 ?
N1 Co1 N1 90.0 19_566 17_666 ?
N1 Co1 N1 180.0 17_666 . ?
N1 Co1 N2 90.0 . 17_666 ?
N1 Co1 N2 90.0 17_666 . ?
N1 Co1 N2 90.000(1) 19_566 17_666 ?
N1 Co1 N2 90.0 17_666 17_666 ?
N1 Co1 N2 90.0 . . ?
N1 Co1 N2 90.000(1) 3_655 . ?
N1 Co1 N2 90.000(1) 19_566 . ?
N1 Co1 N2 90.000(1) 3_655 17_666 ?
N2 Co1 N2 180.0 . 17_666 ?
O1 Co2 Co2 84.29(10) 3 17_556 ?
O1 Co2 Co2 84.29(10) 2 17_556 ?
O1 Co2 Co2 84.29(10) 4 17_556 ?
O1 Co2 Co2 84.29(10) . 17_556 ?
O1 Co2 O1 89.43(2) 3 . ?
O1 Co2 O1 168.6(2) 4 3 ?
O1 Co2 O1 89.43(2) 2 3 ?
O1 Co2 O1 168.6(2) 2 . ?
O1 Co2 O1 89.43(2) 2 4 ?
O1 Co2 O1 89.43(2) 4 . ?
O1 Co2 N3 95.71(10) 2 9_444 ?
O1 Co2 N3 95.71(10) 3 9_444 ?
O1 Co2 N3 95.71(10) . 9_444 ?
O1 Co2 N3 95.71(10) 4 9_444 ?
N3 Co2 Co2 180.0 9_444 17_556 ?
C1 O1 Co2 123.3(3) . . ?
C7 N1 Co1 127.3(2) . . ?
C7 N1 Co1 127.3(2) 5_656 . ?
C7 N1 C7 105.3(4) 5_656 . ?
C9 N2 Co1 121.2(7) 2_665 . ?
C9 N2 Co1 121.2(7) 21_565 . ?
C9 N2 Co1 121.2(7) 4_565 . ?
C9 N2 Co1 121.2(7) 22_655 . ?
C9 N2 Co1 121.2(7) . . ?
C9 N2 Co1 121.2(7) 3_655 . ?
C9 N2 C9 117.5(13) 22_655 4_565 ?
C9 N2 C9 74.4(6) 2_665 4_565 ?
C9 N2 C9 117.5(13) 3_655 21_565 ?
C9 N2 C9 0.0(11) 22_655 3_655 ?
C9 N2 C9 117.5(13) 22_655 21_565 ?
C9 N2 C9 117.5(13) 3_655 4_565 ?
C9 N2 C9 74.4(6) . 21_565 ?
C9 N2 C9 117.5(13) 2_665 . ?
C9 N2 C9 74.4(6) . 22_655 ?
C9 N2 C9 74.4(6) 2_665 3_655 ?
C9 N2 C9 74.4(6) . 3_655 ?
C9 N2 C9 0.0(11) 21_565 4_565 ?
C9 N2 C9 74.4(6) . 4_565 ?
C9 N2 C9 74.4(6) 2_665 22_655 ?
C9 N2 C9 74.4(6) 2_665 21_565 ?
C10 N3 Co2 122.0(6) . 9 ?
C10 N3 Co2 122.0(6) 4_565 9 ?
C10 N3 Co2 122.0(6) 2_665 9 ?
C10 N3 Co2 122.0(6) 21_565 9 ?
C10 N3 Co2 122.0(6) 22_655 9 ?
C10 N3 Co2 122.0(6) 3_655 9 ?
C10 N3 C10 73.7(6) 2_665 4_565 ?
C10 N3 C10 116.0(12) 3_655 4_565 ?
C10 N3 C10 73.7(6) . 4_565 ?
C10 N3 C10 116.0(12) 4_565 22_655 ?
C10 N3 C10 73.7(6) . 22_655 ?
C10 N3 C10 73.7(6) 2_665 21_565 ?
C10 N3 C10 73.7(6) . 3_655 ?
C10 N3 C10 0.0(11) 21_565 4_565 ?
C10 N3 C10 73.7(6) . 21_565 ?
C10 N3 C10 116.0(12) 3_655 21_565 ?
C10 N3 C10 73.7(6) 2_665 3_655 ?
C10 N3 C10 0.0(11) 3_655 22_655 ?
C10 N3 C10 116.0(12) 21_565 22_655 ?
C10 N3 C10 73.7(6) 2_665 22_655 ?
C10 N3 C10 116.0(12) 2_665 . ?
O1 C1 O1 124.9(5) . 18_556 ?
O1 C1 C2 117.6(2) . . ?
O1 C1 C2 117.6(2) 18_556 . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 C1 120.4(3) 18_556 . ?
C3 C2 C3 119.2(5) 18_556 . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(5) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C4 118.9(5) 18_556 . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 C6 120.6(3) 18_556 . ?
C7 C6 C5 118.5(2) 7_556 . ?
C7 C6 C5 118.5(2) . . ?
C7 C6 C7 122.9(4) 7_556 . ?
N1 C7 C6 126.2(3) . . ?
N1 C7 C8 110.4(3) . . ?
C6 C7 C8 123.4(3) . . ?
C7 C8 H8 126.5 . . ?
C8 C8 C7 106.9(2) 5_656 . ?
C8 C8 H8 126.5 5_656 . ?
N2 C9 H9 119.7 . . ?
N2 C9 C10 120.5(10) . . ?
C10 C9 H9 119.7 . . ?
N3 C10 C9 122.7(10) . . ?
N3 C10 H10 118.7 . . ?
C9 C10 H10 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 N1 C7 C6 0.0 . . . . ?
Co1 N1 C7 C8 180.0 . . . . ?
Co1 N2 C9 C10 180.000(1) . . . . ?
Co2 O1 C1 O1 0.000(0) . . . 18_556 ?
Co2 O1 C1 C2 180.000(0) . . . . ?
Co2 N3 C10 C9 180.000(1) 9 . . . ?
O1 C1 C2 C3 0.000(0) . . . . ?
O1 C1 C2 C3 180.000(0) . . . 18_556 ?
O1 C1 C2 C3 0.000(0) 18_556 . . 18_556 ?
O1 C1 C2 C3 180.000(0) 18_556 . . . ?
N1 C7 C8 C8 0.0 . . . 5_656 ?
N2 C9 C10 N3 0.000(2) . . . . ?
C1 C2 C3 C4 180.000(0) . . . . ?
C2 C3 C4 C5 0.000(0) . . . . ?
C3 C2 C3 C4 0.000(0) 18_556 . . . ?
C3 C4 C5 C4 0.000(0) . . . 18_556 ?
C3 C4 C5 C6 180.000(0) . . . . ?
C4 C5 C6 C7 90.000(0) . . . 7_556 ?
C4 C5 C6 C7 -90.000(0) . . . . ?
C4 C5 C6 C7 -90.000(0) 18_556 . . 7_556 ?
C4 C5 C6 C7 90.000(0) 18_556 . . . ?
C5 C6 C7 N1 180.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C8 180.0 . . . 5_656 ?
C7 N1 C7 C6 180.0 5_656 . . . ?
C7 N1 C7 C8 0.0 5_656 . . . ?
C7 C6 C7 N1 0.0 7_556 . . . ?
C7 C6 C7 C8 180.0 7_556 . . . ?
C9 N2 C9 C10 -62.6(4) 4_565 . . . ?
C9 N2 C9 C10 62.6(4) 22_655 . . . ?
C9 N2 C9 C10 62.6(4) 3_655 . . . ?
C9 N2 C9 C10 0.000(2) 2_665 . . . ?
C9 N2 C9 C10 -62.6(4) 21_565 . . . ?
C10 N3 C10 C9 62.1(4) 21_565 . . . ?
C10 N3 C10 C9 0.000(2) 2_665 . . . ?
C10 N3 C10 C9 -62.1(4) 3_655 . . . ?
C10 N3 C10 C9 -62.1(4) 22_655 . . . ?
C10 N3 C10 C9 62.1(4) 4_565 . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.025 0.287 0.371 2858 497 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_changjf241018_1_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2447987'
loop_
_audit_author_name
_audit_author_address
GXZ
;northeast normal university
China
;
_audit_update_record             
;
2025-04-30 deposited with the CCDC.	2025-07-07 downloaded from the CCDC.
;
_audit_creation_date             2025-04-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H34 Co3 N10 O8, 0.5[]'
_chemical_formula_sum            'C56 H34 Co3 N10 O8'
_chemical_formula_weight         1151.72
_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      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   16.675(7)
_cell_length_b                   16.675(7)
_cell_length_c                   17.033(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4736(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5682
_cell_measurement_temperature    279.00
_cell_measurement_theta_max      25.895
_cell_measurement_theta_min      2.392
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1259 before and 0.0864 after correction.
The Ratio of minimum to maximum transmission is 0.8705.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            ?
_exptl_crystal_colour_primary    ?
_exptl_crystal_density_diffrn    0.808
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1170
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18487
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.961
_diffrn_reflns_theta_min         2.391
_diffrn_ambient_temperature      279.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.59
_diffrn_source_power             0.0795
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1043
_reflns_number_total             1349
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1349
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0743P)²+8.7079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1494
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
N4 \\sim C9: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
3. Others
 Fixed Sof: C9(0.25) H9(0.125) C10(0.25) H10(0.25) N4(0.125) H4A(0.125)
 H4B(0.125)
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C4(H4), C5(H5), C9(H9), C10(H10)
4.b X=CH2 refined with riding coordinates:
 N4(H4A,H4B)
;
_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
Co2 Co 0.000000 0.000000 0.500000 0.0272(4) Uani 1 16 d S T P . .
Co1 Co 0.500000 0.500000 0.58125(6) 0.0347(3) Uani 1 8 d S T P . .
N1 N 0.1192(2) 0.000000 0.500000 0.0333(9) Uani 1 4 d S T P . .
O1 O 0.41500(13) 0.41500(13) 0.5655(2) 0.0644(9) Uani 1 2 d S T P . .
N2 N 0.500000 0.500000 0.7043(4) 0.0482(17) Uani 1 8 d S T P B .
C3 C 0.2088(2) 0.2088(2) 0.500000 0.0435(13) Uani 1 4 d S T P . .
N3 N 0.500000 0.500000 0.8646(5) 0.057(2) Uani 1 8 d S T P . .
C1 C 0.1689(2) 0.0654(2) 0.500000 0.0430(9) Uani 1 2 d S T P . .
C2 C 0.1450(2) 0.1450(2) 0.500000 0.0420(13) Uani 1 4 d S T P . .
C7 C 0.3905(2) 0.3905(2) 0.500000 0.0474(14) Uani 1 4 d S T P . .
C6 C 0.3268(2) 0.3268(2) 0.500000 0.0486(14) Uani 1 4 d S T P . .
C8 C 0.2513(2) 0.0397(3) 0.500000 0.0681(15) Uani 1 2 d S T P . .
H8 H 0.296214 0.072756 0.500000 0.082 Uiso 1 2 calc R U P . .
C4 C 0.2386(2) 0.2386(2) 0.5675(4) 0.100(2) Uani 1 2 d S T P . .
H4 H 0.219072 0.219072 0.614950 0.119 Uiso 1 2 calc R U P . .
C5 C 0.2974(2) 0.2974(2) 0.5684(3) 0.093(2) Uani 1 2 d S T P . .
H5 H 0.316674 0.316674 0.616014 0.111 Uiso 1 2 calc R U P . .
C9 C 0.5666(6) 0.500000 0.7449(6) 0.076(3) Uani 0.5 2 d S TU P . .
H9 H 0.615327 0.500000 0.718276 0.091 Uiso 0.25 2 calc R U P A 2
C10 C 0.5668(5) 0.500000 0.8225(7) 0.075(3) Uani 0.5 2 d S T P B .
H10 H 0.615783 0.500000 0.848620 0.090 Uiso 0.5 2 calc R U P . .
N4 N 0.6509(15) 0.500000 0.7128(11) 0.117(7) Uani 0.25 2 d S TU P B 1
H4A H 0.658783 0.500000 0.662924 0.140 Uiso 0.25 2 calc R U P B 1
H4B H 0.691104 0.500000 0.744451 0.140 Uiso 0.25 2 calc R U P B 1


_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
Co2 N1 1.987(4) 19_556 ?
Co2 N1 1.987(4) 3 ?
Co2 N1 1.987(4) 17_556 ?
Co2 N1 1.987(4) . ?
Co2 N3 2.306(9) 25_556 ?
Co2 N3 2.306(9) 9_444 ?
Co1 Co1 2.768(3) 17_666 ?
Co1 O1 2.022(3) . ?
Co1 O1 2.022(3) 4_565 ?
Co1 O1 2.022(3) 3_655 ?
Co1 O1 2.022(3) 2_665 ?
Co1 N2 2.096(7) . ?
N1 C1 1.370(4) 21 ?
N1 C1 1.370(4) . ?
O1 C7 1.257(4) . ?
N2 C9 1.308(10) 3_655 ?
N2 C9 1.308(10) 23_665 ?
N2 C9 1.308(10) 24 ?
N2 C9 1.308(10) 4_565 ?
N2 C9 1.308(10) . ?
N2 C9 1.308(10) 2_665 ?
C3 C2 1.503(7) . ?
C3 C4 1.347(6) 18_556 ?
C3 C4 1.347(6) . ?
N3 C10 1.324(10) 23_665 ?
N3 C10 1.324(10) . ?
N3 C10 1.324(10) 2_665 ?
N3 C10 1.324(10) 3_655 ?
N3 C10 1.324(10) 4_565 ?
N3 C10 1.324(10) 24 ?
C1 C2 1.387(4) . ?
C1 C8 1.438(5) . ?
C7 C6 1.504(7) . ?
C6 C5 1.356(6) 18_556 ?
C6 C5 1.356(6) . ?
C8 C8 1.324(9) 21 ?
C8 H8 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.387(7) . ?
C5 H5 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.323(16) . ?
C9 N4 1.51(2) . ?
C10 H10 0.9300 . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?

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 Co2 N1 180.0 19_556 3 ?
N1 Co2 N1 90.0 19_556 . ?
N1 Co2 N1 90.000(1) 3 . ?
N1 Co2 N1 90.0 3 17_556 ?
N1 Co2 N1 90.000(1) 19_556 17_556 ?
N1 Co2 N1 180.0 17_556 . ?
N1 Co2 N3 90.0 . 9_444 ?
N1 Co2 N3 90.0 . 25_556 ?
N1 Co2 N3 90.0 3 9_444 ?
N1 Co2 N3 90.0 17_556 9_444 ?
N1 Co2 N3 90.0 19_556 9_444 ?
N1 Co2 N3 90.0 3 25_556 ?
N1 Co2 N3 90.0 19_556 25_556 ?
N1 Co2 N3 90.0 17_556 25_556 ?
N3 Co2 N3 180.0 25_556 9_444 ?
O1 Co1 Co1 82.40(11) 2_665 17_666 ?
O1 Co1 Co1 82.40(11) 4_565 17_666 ?
O1 Co1 Co1 82.40(11) 3_655 17_666 ?
O1 Co1 Co1 82.40(11) . 17_666 ?
O1 Co1 O1 89.00(3) 4_565 . ?
O1 Co1 O1 89.00(3) 2_665 3_655 ?
O1 Co1 O1 89.00(3) 3_655 . ?
O1 Co1 O1 164.8(2) 4_565 3_655 ?
O1 Co1 O1 89.00(3) 2_665 4_565 ?
O1 Co1 O1 164.8(2) 2_665 . ?
O1 Co1 N2 97.60(11) 4_565 . ?
O1 Co1 N2 97.60(11) 2_665 . ?
O1 Co1 N2 97.60(11) 3_655 . ?
O1 Co1 N2 97.60(11) . . ?
N2 Co1 Co1 180.0 . 17_666 ?
C1 N1 Co2 127.3(2) . . ?
C1 N1 Co2 127.3(2) 21 . ?
C1 N1 C1 105.5(4) . 21 ?
C7 O1 Co1 124.9(3) . . ?
C9 N2 Co1 121.9(5) 23_665 . ?
C9 N2 Co1 121.9(5) 24 . ?
C9 N2 Co1 121.9(5) 3_655 . ?
C9 N2 Co1 121.9(5) . . ?
C9 N2 Co1 121.9(5) 2_665 . ?
C9 N2 Co1 121.9(5) 4_565 . ?
C9 N2 C9 116.2(10) 24 4_565 ?
C9 N2 C9 0.0(9) 23_665 4_565 ?
C9 N2 C9 73.8(5) . 23_665 ?
C9 N2 C9 73.8(5) 23_665 2_665 ?
C9 N2 C9 73.8(5) 24 2_665 ?
C9 N2 C9 116.2(10) 3_655 23_665 ?
C9 N2 C9 116.2(10) 3_655 4_565 ?
C9 N2 C9 116.2(10) . 2_665 ?
C9 N2 C9 73.8(5) 4_565 2_665 ?
C9 N2 C9 73.8(5) . 4_565 ?
C9 N2 C9 116.2(10) 24 23_665 ?
C9 N2 C9 73.8(5) 3_655 . ?
C9 N2 C9 73.8(5) 24 . ?
C9 N2 C9 0.0(7) 3_655 24 ?
C9 N2 C9 73.8(5) 3_655 2_665 ?
C4 C3 C2 121.4(3) 18_556 . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 C4 117.1(6) 18_556 . ?
C10 N3 Co2 122.8(6) 23_665 9 ?
C10 N3 Co2 122.8(6) . 9 ?
C10 N3 Co2 122.8(6) 3_655 9 ?
C10 N3 Co2 122.8(6) 2_665 9 ?
C10 N3 Co2 122.8(6) 24 9 ?
C10 N3 Co2 122.8(6) 4_565 9 ?
C10 N3 C10 114.5(12) 23_665 3_655 ?
C10 N3 C10 73.0(6) 3_655 2_665 ?
C10 N3 C10 114.5(12) 4_565 3_655 ?
C10 N3 C10 73.0(6) 23_665 . ?
C10 N3 C10 114.5(12) . 2_665 ?
C10 N3 C10 73.0(6) 24 2_665 ?
C10 N3 C10 114.5(12) 23_665 24 ?
C10 N3 C10 73.0(6) . 3_655 ?
C10 N3 C10 73.0(6) 23_665 2_665 ?
C10 N3 C10 0.0(9) 24 3_655 ?
C10 N3 C10 73.0(6) 4_565 2_665 ?
C10 N3 C10 73.0(6) 4_565 . ?
C10 N3 C10 0.0(4) 23_665 4_565 ?
C10 N3 C10 114.5(12) 4_565 24 ?
C10 N3 C10 73.0(6) . 24 ?
N1 C1 C2 126.0(3) . . ?
N1 C1 C8 110.0(3) . . ?
C2 C1 C8 124.0(4) . . ?
C1 C2 C3 118.3(2) 7_556 . ?
C1 C2 C3 118.3(2) . . ?
C1 C2 C1 123.4(5) 7_556 . ?
O1 C7 O1 125.3(5) 18_556 . ?
O1 C7 C6 117.3(3) 18_556 . ?
O1 C7 C6 117.3(3) . . ?
C5 C6 C7 120.7(3) . . ?
C5 C6 C7 120.7(3) 18_556 . ?
C5 C6 C5 118.5(6) 18_556 . ?
C1 C8 H8 126.3 . . ?
C8 C8 C1 107.3(2) 21 . ?
C8 C8 H8 126.3 21 . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.1(5) . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
N2 C9 H9 119.0 . . ?
N2 C9 C10 122.0(9) . . ?
N2 C9 N4 126.9(11) . . ?
C10 C9 H9 119.0 . . ?
C10 C9 N4 111.1(11) . . ?
N3 C10 H10 118.7 . . ?
C9 C10 N3 122.6(9) . . ?
C9 C10 H10 118.7 . . ?
C9 N4 H4A 120.0 . . ?
C9 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?

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
Co2 N1 C1 C2 0.0 . . . . ?
Co2 N1 C1 C8 180.0 . . . . ?
Co2 N3 C10 C9 180.000(2) 9 . . . ?
Co1 O1 C7 O1 0.000(0) . . . 18_556 ?
Co1 O1 C7 C6 180.000(0) . . . . ?
Co1 N2 C9 C10 180.000(2) . . . . ?
Co1 N2 C9 N4 0.000(6) . . . . ?
N1 C1 C2 C3 180.0 . . . . ?
N1 C1 C2 C1 0.0 . . . 7_556 ?
N1 C1 C8 C8 0.0 . . . 21 ?
O1 C7 C6 C5 180.000(0) 18_556 . . . ?
O1 C7 C6 C5 0.000(1) 18_556 . . 18_556 ?
O1 C7 C6 C5 180.000(0) . . . 18_556 ?
O1 C7 C6 C5 0.000(0) . . . . ?
N2 C9 C10 N3 0.000(3) . . . . ?
C3 C4 C5 C6 0.000(0) . . . . ?
C1 N1 C1 C2 180.0 21 . . . ?
C1 N1 C1 C8 0.0 21 . . . ?
C2 C3 C4 C5 180.000(0) . . . . ?
C2 C1 C8 C8 180.0 . . . 21 ?
C7 C6 C5 C4 180.000(0) . . . . ?
C8 C1 C2 C3 0.0 . . . . ?
C8 C1 C2 C1 180.0 . . . 7_556 ?
C4 C3 C2 C1 -90.000(0) . . . . ?
C4 C3 C2 C1 90.000(0) . . . 7_556 ?
C4 C3 C2 C1 90.000(0) 18_556 . . . ?
C4 C3 C2 C1 -90.000(0) 18_556 . . 7_556 ?
C4 C3 C4 C5 0.000(1) 18_556 . . . ?
C5 C6 C5 C4 0.000(0) 18_556 . . . ?
C9 N2 C9 C10 -62.2(3) 4_565 . . . ?
C9 N2 C9 C10 0.000(3) 2_665 . . . ?
C9 N2 C9 C10 62.2(3) 3_655 . . . ?
C9 N2 C9 C10 -62.2(3) 23_665 . . . ?
C9 N2 C9 C10 62.2(3) 24 . . . ?
C9 N2 C9 N4 117.8(3) 4_565 . . . ?
C9 N2 C9 N4 180.000(4) 2_665 . . . ?
C9 N2 C9 N4 -117.8(3) 3_655 . . . ?
C9 N2 C9 N4 -117.8(3) 24 . . . ?
C9 N2 C9 N4 117.8(3) 23_665 . . . ?
C10 N3 C10 C9 -61.6(4) 24 . . . ?
C10 N3 C10 C9 0.000(3) 2_665 . . . ?
C10 N3 C10 C9 61.6(4) 4_565 . . . ?
C10 N3 C10 C9 61.6(4) 23_665 . . . ?
C10 N3 C10 C9 -61.6(4) 3_655 . . . ?
N4 C9 C10 N3 180.000(2) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.014 0.336 0.042 2564 617 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
