# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2313127'
loop_
_audit_author_name
_audit_author_address
'Nikita Korobeynikov'
;Nikolaev Institute of Inorganic Chemistry of SB RAS (NIIC SB RAS)
Russia
;
_audit_update_record             
;
2023-12-10 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_audit_creation_date             2023-12-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        1,4-bis(4,5-diiodoimidazol-1-yl)butane
_chemical_formula_moiety         'C10 H10 I4 N4'
_chemical_formula_sum            'C10 H10 I4 N4'
_chemical_formula_weight         693.82
_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'
I I -0.4742 1.8119 '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'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.7171(3)
_cell_length_b                   12.9296(5)
_cell_length_c                   14.2643(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1607.71(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      31.46
_cell_measurement_theta_min      3.15
_shelx_estimated_absorpt_T_max   0.511
_shelx_estimated_absorpt_T_min   0.353
_exptl_absorpt_coefficient_mu    7.743
_exptl_absorpt_correction_T_max  0.6049
_exptl_absorpt_correction_T_min  0.3980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0975 before and 0.0460 after correction.
The Ratio of minimum to maximum transmission is 0.6580.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.866
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28635
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.513
_diffrn_reflns_theta_min         3.151
_diffrn_ambient_temperature      150.00
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2540
_reflns_number_total             2606
_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 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         2606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0139
_refine_ls_R_factor_gt           0.0134
_refine_ls_restrained_S_all      1.195
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0072P)²+1.1732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0311
_refine_ls_wR_factor_ref         0.0313
_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 Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3)
;
_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
I1 I 0.32773(2) 0.67268(2) 0.27367(2) 0.02103(3) Uani 1 1 d . . . . .
I2 I 0.58367(2) 0.42962(2) 0.34127(2) 0.02148(3) Uani 1 1 d . . . . .
C1 C 0.50281(17) 0.66383(11) 0.37132(10) 0.0163(3) Uani 1 1 d . . . . .
N2 N 0.68492(14) 0.61020(10) 0.46477(9) 0.0167(2) Uani 1 1 d . . . . .
N1 N 0.54722(16) 0.74830(10) 0.42244(9) 0.0207(2) Uani 1 1 d . . . . .
C2 C 0.58517(16) 0.57735(11) 0.39594(10) 0.0153(2) Uani 1 1 d . . . . .
C4 C 0.79472(17) 0.54841(13) 0.51949(11) 0.0199(3) Uani 1 1 d . . . . .
H4A H 0.746893 0.481238 0.535486 0.024 Uiso 1 1 calc R U . . .
H4B H 0.817331 0.584930 0.578907 0.024 Uiso 1 1 calc R U . . .
C5 C 0.94437(16) 0.52853(12) 0.46783(10) 0.0182(3) Uani 1 1 d . . . . .
H5A H 0.990049 0.595076 0.447836 0.022 Uiso 1 1 calc R U . . .
H5B H 0.924380 0.486494 0.411119 0.022 Uiso 1 1 calc R U . . .
C3 C 0.65727(18) 0.71253(12) 0.47761(11) 0.0208(3) Uani 1 1 d . . . . .
H3 H 0.711190 0.754104 0.521535 0.025 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
I1 C1 2.0695(14) . ?
I2 C2 2.0631(14) . ?
C1 N1 1.3689(19) . ?
C1 C2 1.3745(19) . ?
N2 C2 1.3786(18) . ?
N2 C4 1.4709(19) . ?
N2 C3 1.357(2) . ?
N1 C3 1.324(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.520(2) . ?
C5 C5 1.526(3) 5_766 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C3 H3 0.9500 . ?

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 C1 I1 121.53(10) . . ?
N1 C1 C2 111.42(13) . . ?
C2 C1 I1 127.02(11) . . ?
C2 N2 C4 128.39(13) . . ?
C3 N2 C2 106.53(12) . . ?
C3 N2 C4 124.99(13) . . ?
C3 N1 C1 104.05(13) . . ?
C1 C2 I2 130.79(11) . . ?
C1 C2 N2 105.11(12) . . ?
N2 C2 I2 123.95(10) . . ?
N2 C4 H4A 109.0 . . ?
N2 C4 H4B 109.0 . . ?
N2 C4 C5 113.14(12) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C4 C5 C5 109.61(15) . 5_766 ?
C4 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
C5 C5 H5A 109.7 5_766 . ?
C5 C5 H5B 109.7 5_766 . ?
H5A C5 H5B 108.2 . . ?
N2 C3 H3 123.6 . . ?
N1 C3 N2 112.89(13) . . ?
N1 C3 H3 123.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 C1 N1 C3 178.66(11) . . . . ?
I1 C1 C2 I2 5.8(2) . . . . ?
I1 C1 C2 N2 -178.51(10) . . . . ?
C1 N1 C3 N2 -0.25(18) . . . . ?
N2 C4 C5 C5 175.64(15) . . . 5_766 ?
N1 C1 C2 I2 -175.96(11) . . . . ?
N1 C1 C2 N2 -0.30(17) . . . . ?
C2 C1 N1 C3 0.34(18) . . . . ?
C2 N2 C4 C5 82.01(19) . . . . ?
C2 N2 C3 N1 0.07(18) . . . . ?
C4 N2 C2 I2 -7.3(2) . . . . ?
C4 N2 C2 C1 176.67(14) . . . . ?
C4 N2 C3 N1 -176.61(14) . . . . ?
C3 N2 C2 I2 176.17(11) . . . . ?
C3 N2 C2 C1 0.13(16) . . . . ?
C3 N2 C4 C5 -102.04(17) . . . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 2313129'
loop_
_audit_author_name
_audit_author_address
'Nikita Korobeynikov'
;Nikolaev Institute of Inorganic Chemistry of SB RAS (NIIC SB RAS)
Russia
;
_audit_update_record             
;
2023-12-10 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_audit_creation_date             2023-12-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H10 Cu2 I6 N4'
_chemical_formula_sum            'C10 H10 Cu2 I6 N4'
_chemical_formula_weight         1074.70
_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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.0164(5)
_cell_length_b                   15.4161(6)
_cell_length_c                   12.9223(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.359(2)
_cell_angle_gamma                90
_cell_volume                     2135.21(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   0.567
_shelx_estimated_absorpt_T_min   0.250
_exptl_absorpt_coefficient_mu    10.667
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1294 before and 0.0521 after correction.
The Ratio of minimum to maximum transmission is 0.6396.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.343
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40970
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.592
_diffrn_reflns_theta_min         2.090
_diffrn_ambient_temperature      150.00
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5500
_reflns_number_total             5975
_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 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         5975
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0195
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0160P)²+3.5104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0447
_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 Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), 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
I1 I 0.09142(2) 0.38080(2) -0.05004(2) 0.03041(5) Uani 1 1 d . . . . .
I2 I 0.03484(2) 0.41658(2) 0.24231(2) 0.02943(5) Uani 1 1 d . . . . .
I3 I 0.67061(2) 0.47963(2) 0.80587(2) 0.03585(6) Uani 1 1 d . . . . .
I4 I 0.59586(2) 0.38405(2) 1.07007(2) 0.02764(5) Uani 1 1 d . . . . .
I5 I 0.19081(2) 0.10440(2) 0.86214(2) 0.02818(5) Uani 1 1 d . . . . .
I6 I 0.55062(2) 0.11175(2) 1.11045(2) 0.02591(5) Uani 1 1 d . . . . .
Cu1 Cu 0.34183(4) 0.22063(3) 0.97701(3) 0.03088(9) Uani 1 1 d . . . . .
Cu2 Cu 0.39726(4) 0.04122(3) 0.95433(3) 0.02926(8) Uani 1 1 d . . . . .
N1 N 0.2694(2) 0.26059(16) 0.09606(17) 0.0219(5) Uani 1 1 d . . . . .
N2 N 0.2360(2) 0.27894(15) 0.25678(17) 0.0205(4) Uani 1 1 d . . . . .
N3 N 0.4600(2) 0.34952(15) 0.73842(17) 0.0197(4) Uani 1 1 d . . . . .
N4 N 0.4200(2) 0.29453(15) 0.88589(17) 0.0200(4) Uani 1 1 d . . . . .
C1 C 0.1756(3) 0.31986(17) 0.0904(2) 0.0198(5) Uani 1 1 d . . . . .
C2 C 0.1535(2) 0.33236(17) 0.1892(2) 0.0191(5) Uani 1 1 d . . . . .
C3 C 0.3032(3) 0.23736(19) 0.1968(2) 0.0236(5) Uani 1 1 d . . . . .
H3 H 0.367009 0.196386 0.223881 0.028 Uiso 1 1 calc R U . . .
C4 C 0.2536(3) 0.26820(19) 0.3721(2) 0.0221(5) Uani 1 1 d . . . . .
H4A H 0.278886 0.207591 0.391192 0.026 Uiso 1 1 calc R U . . .
H4B H 0.172873 0.278378 0.391451 0.026 Uiso 1 1 calc R U . . .
C5 C 0.3505(3) 0.32887(19) 0.4364(2) 0.0233(5) Uani 1 1 d . . . . .
H5A H 0.322395 0.389810 0.424419 0.028 Uiso 1 1 calc R U . . .
H5B H 0.430571 0.322473 0.414810 0.028 Uiso 1 1 calc R U . . .
C6 C 0.3671(3) 0.30491(19) 0.5539(2) 0.0216(5) Uani 1 1 d . . . . .
H6A H 0.284961 0.306769 0.572745 0.026 Uiso 1 1 calc R U . . .
H6B H 0.399427 0.244915 0.565382 0.026 Uiso 1 1 calc R U . . .
C7 C 0.4559(3) 0.36595(19) 0.6257(2) 0.0249(6) Uani 1 1 d . . . . .
H7A H 0.540636 0.358767 0.613088 0.030 Uiso 1 1 calc R U . . .
H7B H 0.429276 0.426550 0.608085 0.030 Uiso 1 1 calc R U . . .
C8 C 0.5123(3) 0.35654(17) 0.9133(2) 0.0206(5) Uani 1 1 d . . . . .
C9 C 0.5380(3) 0.39092(17) 0.8235(2) 0.0207(5) Uani 1 1 d . . . . .
C10 C 0.3914(3) 0.29305(18) 0.7802(2) 0.0206(5) Uani 1 1 d . . . . .
H10 H 0.329600 0.256269 0.738887 0.025 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
I1 C1 2.064(3) . ?
I2 C2 2.069(3) . ?
I3 C9 2.052(3) . ?
I4 C8 2.066(3) . ?
I5 Cu1 2.6533(4) . ?
I5 Cu2 2.5076(4) . ?
I6 Cu1 3.0411(5) . ?
I6 Cu2 2.5557(4) . ?
I6 Cu2 2.6102(4) 3_657 ?
Cu1 Cu2 2.8620(6) . ?
Cu1 N1 1.988(2) 1_556 ?
Cu1 N4 1.973(2) . ?
Cu2 Cu2 2.6264(8) 3_657 ?
N1 C1 1.368(4) . ?
N1 C3 1.318(3) . ?
N2 C2 1.378(3) . ?
N2 C3 1.351(3) . ?
N2 C4 1.467(3) . ?
N3 C7 1.469(3) . ?
N3 C9 1.385(3) . ?
N3 C10 1.345(3) . ?
N4 C8 1.381(3) . ?
N4 C10 1.329(3) . ?
C1 C2 1.367(4) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.515(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.532(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.512(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.364(4) . ?
C10 H10 0.9500 . ?

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
Cu2 I5 Cu1 67.290(14) . . ?
Cu2 I6 Cu1 60.777(12) . . ?
Cu2 I6 Cu1 120.691(13) 3_657 . ?
Cu2 I6 Cu2 61.105(15) . 3_657 ?
I5 Cu1 I6 103.815(15) . . ?
I5 Cu1 Cu2 53.925(12) . . ?
Cu2 Cu1 I6 51.198(11) . . ?
N1 Cu1 I5 109.28(7) 1_556 . ?
N1 Cu1 I6 96.81(7) 1_556 . ?
N1 Cu1 Cu2 120.80(7) 1_556 . ?
N4 Cu1 I5 111.08(7) . . ?
N4 Cu1 I6 106.26(7) . . ?
N4 Cu1 Cu2 111.35(7) . . ?
N4 Cu1 N1 126.26(10) . 1_556 ?
I5 Cu2 I6 116.177(16) . 3_657 ?
I5 Cu2 I6 124.843(17) . . ?
I5 Cu2 Cu1 58.784(12) . . ?
I5 Cu2 Cu2 173.91(3) . 3_657 ?
I6 Cu2 I6 118.895(15) . 3_657 ?
I6 Cu2 Cu1 166.865(18) 3_657 . ?
I6 Cu2 Cu1 68.026(13) . . ?
I6 Cu2 Cu2 60.473(15) . 3_657 ?
I6 Cu2 Cu2 58.422(15) 3_657 3_657 ?
Cu2 Cu2 Cu1 127.14(2) 3_657 . ?
C1 N1 Cu1 126.80(18) . 1_554 ?
C3 N1 Cu1 127.4(2) . 1_554 ?
C3 N1 C1 105.8(2) . . ?
C2 N2 C4 128.6(2) . . ?
C3 N2 C2 106.7(2) . . ?
C3 N2 C4 124.6(2) . . ?
C9 N3 C7 125.3(2) . . ?
C10 N3 C7 128.2(2) . . ?
C10 N3 C9 106.4(2) . . ?
C8 N4 Cu1 130.06(18) . . ?
C10 N4 Cu1 124.83(19) . . ?
C10 N4 C8 105.1(2) . . ?
N1 C1 I1 122.07(18) . . ?
C2 C1 I1 128.1(2) . . ?
C2 C1 N1 109.8(2) . . ?
N2 C2 I2 122.64(18) . . ?
C1 C2 I2 131.3(2) . . ?
C1 C2 N2 105.9(2) . . ?
N1 C3 N2 111.7(2) . . ?
N1 C3 H3 124.1 . . ?
N2 C3 H3 124.1 . . ?
N2 C4 H4A 108.9 . . ?
N2 C4 H4B 108.9 . . ?
N2 C4 C5 113.5(2) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C4 C5 H5A 110.2 . . ?
C4 C5 H5B 110.2 . . ?
C4 C5 C6 107.6(2) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 C5 111.8(2) . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
N3 C7 C6 111.6(2) . . ?
N3 C7 H7A 109.3 . . ?
N3 C7 H7B 109.3 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N4 C8 I4 121.89(19) . . ?
C9 C8 I4 128.4(2) . . ?
C9 C8 N4 109.6(2) . . ?
N3 C9 I3 123.15(19) . . ?
C8 C9 I3 130.3(2) . . ?
C8 C9 N3 106.5(2) . . ?
N3 C10 H10 123.8 . . ?
N4 C10 N3 112.3(2) . . ?
N4 C10 H10 123.8 . . ?

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
I1 C1 C2 I2 -1.9(4) . . . . ?
I1 C1 C2 N2 -177.87(19) . . . . ?
I4 C8 C9 I3 2.0(4) . . . . ?
I4 C8 C9 N3 177.97(19) . . . . ?
Cu1 N1 C1 I1 -0.5(3) 1_554 . . . ?
Cu1 N1 C1 C2 -178.34(19) 1_554 . . . ?
Cu1 N1 C3 N2 178.39(19) 1_554 . . . ?
Cu1 N4 C8 I4 1.4(3) . . . . ?
Cu1 N4 C8 C9 179.44(19) . . . . ?
Cu1 N4 C10 N3 -179.32(18) . . . . ?
N1 C1 C2 I2 175.8(2) . . . . ?
N1 C1 C2 N2 -0.2(3) . . . . ?
N2 C4 C5 C6 -175.0(2) . . . . ?
N4 C8 C9 I3 -175.9(2) . . . . ?
N4 C8 C9 N3 0.1(3) . . . . ?
C1 N1 C3 N2 -0.2(3) . . . . ?
C2 N2 C3 N1 0.0(3) . . . . ?
C2 N2 C4 C5 -90.6(3) . . . . ?
C3 N1 C1 I1 178.1(2) . . . . ?
C3 N1 C1 C2 0.2(3) . . . . ?
C3 N2 C2 I2 -176.3(2) . . . . ?
C3 N2 C2 C1 0.1(3) . . . . ?
C3 N2 C4 C5 87.8(3) . . . . ?
C4 N2 C2 I2 2.3(4) . . . . ?
C4 N2 C2 C1 178.7(3) . . . . ?
C4 N2 C3 N1 -178.7(2) . . . . ?
C4 C5 C6 C7 -176.1(2) . . . . ?
C5 C6 C7 N3 173.1(2) . . . . ?
C7 N3 C9 I3 -3.4(4) . . . . ?
C7 N3 C9 C8 -179.8(3) . . . . ?
C7 N3 C10 N4 179.5(3) . . . . ?
C8 N4 C10 N3 0.4(3) . . . . ?
C9 N3 C7 C6 175.7(3) . . . . ?
C9 N3 C10 N4 -0.4(3) . . . . ?
C10 N3 C7 C6 -4.2(4) . . . . ?
C10 N3 C9 I3 176.51(19) . . . . ?
C10 N3 C9 C8 0.2(3) . . . . ?
C10 N4 C8 I4 -178.37(19) . . . . ?
C10 N4 C8 C9 -0.3(3) . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2313128'
loop_
_audit_author_name
_audit_author_address
'Nikita Korobeynikov'
;Nikolaev Institute of Inorganic Chemistry of SB RAS (NIIC SB RAS)
Russia
;
_audit_update_record             
;
2023-12-10 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_audit_creation_date             2023-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H10 Cl2 Co I4 N4, 1.5[C3H7NO]'
_chemical_formula_sum            'C14.50 H20.50 Cl2 Co I4 N5.50 O1.50'
_chemical_formula_weight         933.29
_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'
Cl Cl 0.1484 0.1585 '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'
I I -0.4742 1.8119 '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                   12.379(6)
_cell_length_b                   16.228(7)
_cell_length_c                   14.155(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.332(16)
_cell_angle_gamma                90
_cell_volume                     2715(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6305
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.443
_exptl_absorpt_coefficient_mu    5.396
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1811 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.8980.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.284
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1724
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25734
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.697
_diffrn_reflns_theta_min         2.296
_diffrn_ambient_temperature      200.00
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2744
_reflns_number_total             3493
_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 1.5 (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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         3493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.040
_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)+(0.0233P)²+2.5926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0589
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(I1) = Uanis(I1A)
3. Others
 Sof(I1A)=1-FVAR(1)
 Sof(I1)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C4(H4A,H4B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
I2 I 0.86702(2) 0.75759(2) 0.81748(2) 0.04154(8) Uani 1 1 d . . . . .
I1 I 0.66009(9) 0.63948(5) 0.94090(3) 0.0569(2) Uani 0.927(3) 1 d . . P A 1
Co1 Co 0.500000 0.48564(3) 0.750000 0.02421(13) Uani 1 2 d S T P . .
Cl1 Cl 0.45775(7) 0.40991(5) 0.61036(5) 0.03418(18) Uani 1 1 d . . . . .
N1 N 0.6245(2) 0.56129(16) 0.73869(18) 0.0320(6) Uani 1 1 d . . . . .
N2 N 0.7335(2) 0.63110(17) 0.66861(18) 0.0327(6) Uani 1 1 d . . . . .
C3 C 0.6575(3) 0.57012(19) 0.6578(2) 0.0322(7) Uani 1 1 d . . . . .
H3 H 0.630689 0.537394 0.599889 0.039 Uiso 1 1 calc R U . . .
C1 C 0.6842(3) 0.6204(2) 0.8041(2) 0.0377(8) Uani 1 1 d . . . . .
C2 C 0.7520(3) 0.6637(2) 0.7620(2) 0.0352(8) Uani 1 1 d . . . . .
C5 C 0.7266(3) 0.7377(2) 0.5427(2) 0.0401(8) Uani 1 1 d . . . . .
H5A H 0.741198 0.782457 0.592445 0.048 Uiso 1 1 calc R U . . .
H5B H 0.643791 0.729358 0.516963 0.048 Uiso 1 1 calc R U . . .
C4 C 0.7828(3) 0.6587(2) 0.5913(2) 0.0408(9) Uani 1 1 d . . . . .
H4A H 0.772847 0.615106 0.540472 0.049 Uiso 1 1 calc R U . . .
H4B H 0.864932 0.668274 0.620927 0.049 Uiso 1 1 calc R U . . .
I1A I 0.7108(10) 0.6154(5) 0.9529(4) 0.0569(2) Uani 0.073(3) 1 d . . P A 2


_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
I2 C2 2.073(3) . ?
I1 C1 2.068(3) . ?
Co1 Cl1 2.2528(14) . ?
Co1 Cl1 2.2528(14) 2_656 ?
Co1 N1 2.014(3) 2_656 ?
Co1 N1 2.014(3) . ?
N1 C3 1.333(4) . ?
N1 C1 1.385(4) . ?
N2 C3 1.342(4) . ?
N2 C2 1.378(4) . ?
N2 C4 1.473(4) . ?
C3 H3 0.9500 . ?
C1 C2 1.361(4) . ?
C1 I1A 2.034(6) . ?
C5 C5 1.542(6) 7_666 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.521(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 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
Cl1 Co1 Cl1 113.88(6) 2_656 . ?
N1 Co1 Cl1 114.78(8) . 2_656 ?
N1 Co1 Cl1 114.78(8) 2_656 . ?
N1 Co1 Cl1 104.23(8) 2_656 2_656 ?
N1 Co1 Cl1 104.23(8) . . ?
N1 Co1 N1 104.89(17) 2_656 . ?
C3 N1 Co1 124.9(2) . . ?
C3 N1 C1 105.1(3) . . ?
C1 N1 Co1 129.6(2) . . ?
C3 N2 C2 107.6(3) . . ?
C3 N2 C4 124.8(3) . . ?
C2 N2 C4 127.5(3) . . ?
N1 C3 N2 111.4(3) . . ?
N1 C3 H3 124.3 . . ?
N2 C3 H3 124.3 . . ?
N1 C1 I1 122.2(2) . . ?
N1 C1 I1A 123.7(3) . . ?
C2 C1 I1 127.8(2) . . ?
C2 C1 N1 109.9(3) . . ?
C2 C1 I1A 122.9(3) . . ?
N2 C2 I2 123.0(2) . . ?
C1 C2 I2 131.0(2) . . ?
C1 C2 N2 105.9(3) . . ?
C5 C5 H5A 109.6 7_666 . ?
C5 C5 H5B 109.6 7_666 . ?
H5A C5 H5B 108.1 . . ?
C4 C5 C5 110.2(4) . 7_666 ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
N2 C4 C5 110.9(3) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 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
I1 C1 C2 I2 5.6(6) . . . . ?
I1 C1 C2 N2 -176.1(3) . . . . ?
Co1 N1 C3 N2 173.3(2) . . . . ?
Co1 N1 C1 I1 3.6(5) . . . . ?
Co1 N1 C1 C2 -173.2(3) . . . . ?
Co1 N1 C1 I1A 27.5(7) . . . . ?
N1 C1 C2 I2 -177.8(3) . . . . ?
N1 C1 C2 N2 0.4(4) . . . . ?
C3 N1 C1 I1 176.6(3) . . . . ?
C3 N1 C1 C2 -0.1(4) . . . . ?
C3 N1 C1 I1A -159.4(5) . . . . ?
C3 N2 C2 I2 177.9(3) . . . . ?
C3 N2 C2 C1 -0.5(4) . . . . ?
C3 N2 C4 C5 101.7(4) . . . . ?
C1 N1 C3 N2 -0.2(4) . . . . ?
C2 N2 C3 N1 0.5(4) . . . . ?
C2 N2 C4 C5 -75.6(4) . . . . ?
C5 C5 C4 N2 -176.1(3) 7_666 . . . ?
C4 N2 C3 N1 -177.3(3) . . . . ?
C4 N2 C2 I2 -4.5(5) . . . . ?
C4 N2 C2 C1 177.1(4) . . . . ?
I1A C1 C2 I2 -18.3(7) . . . . ?
I1A C1 C2 N2 159.9(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 246 electrons were 
found in a volume of 960Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.5[C3H7NO] per Formula Unit 
which account for 240 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 0.500 -0.172 479.9 123.3 '3 DMF'
2 0.500 0.000 -0.541 479.9 123.3 '3 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
