# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

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

data_is83p
_database_code_depnum_ccdc_archive 'CCDC 2280428'
loop_
_audit_author_name
_audit_author_address
'Nikita Korobeynikov'
;Nikolaev Institute of Inorganic Chemistry of SB RAS (NIIC SB RAS)
Russia
;
_audit_update_record             
;
2023-07-10 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;
_audit_creation_date             2023-04-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu I5 Sb, C7 H10 N'
_chemical_formula_sum            'C7 H10 Cu I5 N Sb'
_chemical_formula_weight         927.95
_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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0703(7)
_cell_length_b                   10.0900(8)
_cell_length_c                   11.4562(9)
_cell_angle_alpha                99.541(2)
_cell_angle_beta                 96.768(3)
_cell_angle_gamma                105.795(2)
_cell_volume                     872.08(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.422
_shelx_estimated_absorpt_T_min   0.325
_exptl_absorpt_coefficient_mu    11.594
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0839 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.6929.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.909
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12992
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.548
_diffrn_reflns_theta_min         2.514
_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 0.909
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ 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'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4810
_reflns_number_total             5047
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_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         0.875
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.00340(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         5047
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.181
_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)+0.4142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0540
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.15140(5) 0.54968(4) 0.45527(4) 0.02124(8) Uani 1 1 d . . . . .
I1 I 0.04772(2) 0.28814(2) 0.48825(2) 0.01541(5) Uani 1 1 d . . . . .
I2 I 0.44211(2) 0.68334(2) 0.60788(2) 0.01639(5) Uani 1 1 d . . . . .
I3 I 0.21226(2) 0.53502(2) 0.23204(2) 0.01695(5) Uani 1 1 d . . . . .
I4 I 0.71891(3) 0.58441(2) 0.13774(2) 0.02198(5) Uani 1 1 d . . . . .
I5 I 0.61799(3) 0.92019(2) 0.34651(2) 0.01982(5) Uani 1 1 d . . . . .
Sb1 Sb 0.58394(2) 0.63378(2) 0.35074(2) 0.01360(5) Uani 1 1 d . . . . .
N1 N 0.8294(3) 1.0222(3) 0.8079(2) 0.0179(5) Uani 1 1 d . . . . .
C1 C 0.8028(4) 1.1163(3) 0.8970(3) 0.0214(6) Uani 1 1 d . . . . .
H1 H 0.812132 1.209164 0.886099 0.026 Uiso 1 1 calc R U . . .
C2 C 0.7627(4) 1.0799(3) 1.0029(3) 0.0235(6) Uani 1 1 d . . . . .
C3 C 0.7498(5) 0.9430(3) 1.0153(3) 0.0260(7) Uani 1 1 d . . . . .
H3 H 0.721897 0.914404 1.087385 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7774(5) 0.8479(3) 0.9233(3) 0.0263(7) Uani 1 1 d . . . . .
H4 H 0.768260 0.754282 0.931834 0.032 Uiso 1 1 calc R U . . .
C5 C 0.8181(4) 0.8900(3) 0.8197(3) 0.0221(6) Uani 1 1 d . . . . .
H5 H 0.838293 0.825710 0.756358 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7382(6) 1.1874(4) 1.1019(4) 0.0395(9) Uani 1 1 d . . . . .
H6A H 0.848801 1.231603 1.157875 0.059 Uiso 1 1 calc R U . . .
H6B H 0.648665 1.141061 1.145013 0.059 Uiso 1 1 calc R U . . .
H6C H 0.701101 1.259402 1.067398 0.059 Uiso 1 1 calc R U . . .
C7 C 0.8697(5) 1.0655(4) 0.6947(3) 0.0269(7) Uani 1 1 d . . . . .
H7A H 0.973383 1.040350 0.674546 0.040 Uiso 1 1 calc R U . . .
H7B H 0.892119 1.167528 0.704778 0.040 Uiso 1 1 calc R U . . .
H7C H 0.770137 1.017261 0.629898 0.040 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
Cu1 Cu1 2.7611(8) 2_566 ?
Cu1 I1 2.6465(5) 2_566 ?
Cu1 I1 2.6476(5) . ?
Cu1 I2 2.6284(4) . ?
Cu1 I3 2.6484(5) . ?
I1 Sb1 3.1321(3) 2_666 ?
I3 Sb1 2.9668(3) . ?
I4 Sb1 2.8121(3) . ?
I5 Sb1 2.8367(3) . ?
N1 C1 1.352(4) . ?
N1 C5 1.343(4) . ?
N1 C7 1.479(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.374(4) . ?
C2 C3 1.389(4) . ?
C2 C6 1.504(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(4) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Cu1 Cu1 58.584(15) 2_566 2_566 ?
I1 Cu1 Cu1 58.545(14) . 2_566 ?
I1 Cu1 I1 117.129(15) 2_566 . ?
I1 Cu1 I3 113.383(15) 2_566 . ?
I1 Cu1 I3 107.009(15) . . ?
I2 Cu1 Cu1 118.61(2) . 2_566 ?
I2 Cu1 I1 107.744(15) . . ?
I2 Cu1 I1 101.223(15) . 2_566 ?
I2 Cu1 I3 110.024(15) . . ?
I3 Cu1 Cu1 131.37(2) . 2_566 ?
Cu1 I1 Cu1 62.872(15) 2_566 . ?
Cu1 I1 Sb1 84.828(11) . 2_666 ?
Cu1 I1 Sb1 116.787(12) 2_566 2_666 ?
Cu1 I3 Sb1 83.546(11) . . ?
I3 Sb1 I1 169.947(8) . 2_666 ?
I4 Sb1 I1 92.583(9) . 2_666 ?
I4 Sb1 I3 95.277(10) . . ?
I4 Sb1 I5 94.252(8) . . ?
I5 Sb1 I1 92.019(7) . 2_666 ?
I5 Sb1 I3 93.635(8) . . ?
C1 N1 C7 119.3(3) . . ?
C5 N1 C1 121.4(3) . . ?
C5 N1 C7 119.4(3) . . ?
N1 C1 H1 119.4 . . ?
N1 C1 C2 121.2(3) . . ?
C2 C1 H1 119.4 . . ?
C1 C2 C3 117.7(3) . . ?
C1 C2 C6 120.2(3) . . ?
C3 C2 C6 122.0(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 119.8(3) . . ?
N1 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.2(5) . . . . ?
N1 C1 C2 C6 178.5(3) . . . . ?
C1 N1 C5 C4 0.6(5) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C4 C5 N1 -0.6(5) . . . . ?
C5 N1 C1 C2 -0.2(5) . . . . ?
C6 C2 C3 C4 -178.4(3) . . . . ?
C7 N1 C1 C2 179.1(3) . . . . ?
C7 N1 C5 C4 -178.7(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_is86p
_database_code_depnum_ccdc_archive 'CCDC 2280431'
loop_
_audit_author_name
_audit_author_address
'Nikita Korobeynikov'
;Nikolaev Institute of Inorganic Chemistry of SB RAS (NIIC SB RAS)
Russia
;
_audit_update_record             
;
2023-07-10 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;
_audit_creation_date             2023-05-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu I5 Sb, C6 H7 Br N'
_chemical_formula_sum            'C6 H7 Br Cu I5 N Sb'
_chemical_formula_weight         992.83
_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'
Br Br -0.2901 2.4595 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.1878(4)
_cell_length_b                   15.4248(7)
_cell_length_c                   14.6310(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.228(2)
_cell_angle_gamma                90
_cell_volume                     1791.14(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7121
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.89
_shelx_estimated_absorpt_T_max   0.345
_shelx_estimated_absorpt_T_min   0.173
_exptl_absorpt_coefficient_mu    13.521
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17064
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.119
_diffrn_reflns_theta_min         2.566
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker X8Apex'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3549
_reflns_number_total             3954
_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       'SAINT (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_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         0.941
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       0.00084(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3954
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.209
_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)+(0.0038P)²+9.5988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0608
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.05117(7) 0.76754(3) 0.21811(4) 0.01917(13) Uani 1 1 d . . . . .
I1 I -0.10636(7) 1.00404(3) 0.30356(4) 0.02503(14) Uani 1 1 d . . . . .
I3 I 0.11208(6) 0.87371(3) -0.04035(3) 0.01686(13) Uani 1 1 d . . . . .
I4 I 0.35218(6) 0.98963(3) 0.22226(3) 0.01833(13) Uani 1 1 d . . . . .
I5 I 0.63821(6) 0.87853(3) 0.03919(4) 0.01648(13) Uani 1 1 d . . . . .
Br1 Br 0.34718(12) 0.88961(7) 0.54656(7) 0.0376(3) Uani 1 1 d . . . . .
Cu1 Cu 0.37041(12) 0.97017(6) 0.04452(7) 0.0220(2) Uani 1 1 d . . . . .
Sb1 Sb -0.00050(6) 0.93838(3) 0.14607(3) 0.01323(13) Uani 1 1 d . . . . .
N1 N 0.6056(9) 0.7933(4) 0.3637(4) 0.0212(15) Uani 1 1 d . . . . .
C1 C 0.5618(13) 0.7483(6) 0.2710(6) 0.035(2) Uani 1 1 d . . . . .
H1A H 0.661991 0.744391 0.245897 0.053 Uiso 1 1 calc R U . . .
H1B H 0.473702 0.780922 0.226956 0.053 Uiso 1 1 calc R U . . .
H1C H 0.520627 0.689797 0.279092 0.053 Uiso 1 1 calc R U . . .
C2 C 0.7659(10) 0.8074(5) 0.4047(6) 0.0232(19) Uani 1 1 d . . . . .
H2 H 0.850472 0.788959 0.374726 0.028 Uiso 1 1 calc R U . . .
C3 C 0.8120(12) 0.8491(6) 0.4918(6) 0.030(2) Uani 1 1 d . . . . .
H3 H 0.927279 0.859613 0.521099 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6886(11) 0.8748(5) 0.5346(6) 0.025(2) Uani 1 1 d . . . . .
H4 H 0.717336 0.903508 0.593870 0.030 Uiso 1 1 calc R U . . .
C5 C 0.5213(10) 0.8583(5) 0.4903(6) 0.0205(18) Uani 1 1 d . . . . .
C6 C 0.4819(10) 0.8178(5) 0.4041(5) 0.0212(18) Uani 1 1 d . . . . .
H6 H 0.367486 0.806924 0.373115 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
I2 Sb1 2.8311(7) . ?
I1 Sb1 2.8404(7) . ?
I3 Cu1 2.6341(11) . ?
I4 Cu1 2.6581(11) . ?
I4 Sb1 2.9366(7) . ?
I5 Cu1 2.6261(11) . ?
I5 Cu1 2.6285(11) 3_675 ?
I5 Sb1 3.1264(7) 1_655 ?
Br1 C5 1.876(8) . ?
Cu1 Cu1 2.899(2) 3_675 ?
N1 C1 1.487(10) . ?
N1 C2 1.320(10) . ?
N1 C6 1.347(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.394(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(11) . ?
C5 C6 1.372(11) . ?
C6 H6 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
Cu1 I4 Sb1 83.38(3) . . ?
Cu1 I5 Cu1 66.98(4) . 3_675 ?
Cu1 I5 Sb1 121.36(3) . 1_655 ?
Cu1 I5 Sb1 83.38(3) 3_675 1_655 ?
I3 Cu1 I4 107.05(4) . . ?
I3 Cu1 Cu1 123.99(6) . 3_675 ?
I4 Cu1 Cu1 128.83(6) . 3_675 ?
I5 Cu1 I3 105.16(4) . . ?
I5 Cu1 I3 110.82(4) 3_675 . ?
I5 Cu1 I4 109.75(4) . . ?
I5 Cu1 I4 110.74(4) 3_675 . ?
I5 Cu1 I5 113.02(4) . 3_675 ?
I5 Cu1 Cu1 56.47(3) 3_675 3_675 ?
I5 Cu1 Cu1 56.55(3) . 3_675 ?
I2 Sb1 I1 94.43(2) . . ?
I2 Sb1 I4 93.79(2) . . ?
I2 Sb1 I5 87.008(19) . 1_455 ?
I1 Sb1 I4 93.65(2) . . ?
I1 Sb1 I5 94.08(2) . 1_455 ?
I4 Sb1 I5 172.14(2) . 1_455 ?
C2 N1 C1 118.8(7) . . ?
C2 N1 C6 121.7(7) . . ?
C6 N1 C1 119.5(7) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2 119.8 . . ?
N1 C2 C3 120.5(8) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.1(8) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(8) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 Br1 121.1(6) . . ?
C6 C5 Br1 119.2(6) . . ?
C6 C5 C4 119.7(8) . . ?
N1 C6 C5 119.9(7) . . ?
N1 C6 H6 120.0 . . ?
C5 C6 H6 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
Br1 C5 C6 N1 -178.7(6) . . . . ?
N1 C2 C3 C4 0.5(12) . . . . ?
C1 N1 C2 C3 -179.7(7) . . . . ?
C1 N1 C6 C5 179.1(7) . . . . ?
C2 N1 C6 C5 -0.1(12) . . . . ?
C2 C3 C4 C5 0.2(12) . . . . ?
C3 C4 C5 Br1 178.6(6) . . . . ?
C3 C4 C5 C6 -0.8(12) . . . . ?
C4 C5 C6 N1 0.7(12) . . . . ?
C6 N1 C2 C3 -0.6(11) . . . . ?

_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_is82p
_database_code_depnum_ccdc_archive 'CCDC 2280430'
loop_
_audit_author_name
_audit_author_address
'Nikita Korobeynikov'
;Nikolaev Institute of Inorganic Chemistry of SB RAS (NIIC SB RAS)
Russia
;
_audit_update_record             
;
2023-07-10 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;
_audit_creation_date             2023-04-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu I5 Sb, C6 H7 Cl N'
_chemical_formula_sum            'C6 H7 Cl Cu I5 N Sb'
_chemical_formula_weight         948.37
_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'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.1539(5)
_cell_length_b                   15.3736(9)
_cell_length_c                   14.6001(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.809(2)
_cell_angle_gamma                90
_cell_volume                     1777.29(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      31.52
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   0.540
_shelx_estimated_absorpt_T_min   0.366
_exptl_absorpt_coefficient_mu    11.528
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0910 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.6222.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24400
_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         31.537
_diffrn_reflns_theta_min         2.572
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ 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'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5447
_reflns_number_total             5915
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_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         0.616
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         5915
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0221
_refine_ls_restrained_S_all      1.167
_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)+(0.0037P)²+1.0215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0465
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.63819(2) 0.37831(2) 0.53996(2) 0.01942(4) Uani 1 1 d . . . . .
I2 I 0.11327(2) 0.37300(2) 0.46030(2) 0.02002(4) Uani 1 1 d . . . . .
I3 I 0.35118(2) 0.49113(2) 0.72249(2) 0.02158(4) Uani 1 1 d . . . . .
I4 I 0.04957(3) 0.26846(2) 0.71930(2) 0.02301(5) Uani 1 1 d . . . . .
I5 I -0.11233(3) 0.50546(2) 0.80303(2) 0.02811(5) Uani 1 1 d . . . . .
Sb1 Sb -0.00259(2) 0.43938(2) 0.64675(2) 0.01648(4) Uani 1 1 d . . . . .
Cu1 Cu 0.36981(5) 0.47045(3) 0.54479(3) 0.02484(8) Uani 1 1 d . . . . .
Cl1 Cl 0.35822(14) 0.10991(8) 0.54355(8) 0.0525(3) Uani 1 1 d . . . . .
N7 N 0.6034(4) 0.20557(17) 0.36612(18) 0.0246(5) Uani 1 1 d . . . . .
C1 C 0.4791(4) 0.1810(2) 0.4061(2) 0.0272(7) Uani 1 1 d . . . . .
H1 H 0.364510 0.192207 0.375622 0.033 Uiso 1 1 calc R U . . .
C2 C 0.5195(4) 0.1392(2) 0.4920(2) 0.0279(7) Uani 1 1 d . . . . .
C3 C 0.6847(5) 0.1227(2) 0.5367(2) 0.0317(7) Uani 1 1 d . . . . .
H3 H 0.712292 0.093503 0.595749 0.038 Uiso 1 1 calc R U . . .
C4 C 0.8103(5) 0.1495(2) 0.4938(3) 0.0327(7) Uani 1 1 d . . . . .
H4 H 0.925731 0.139486 0.523397 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7659(4) 0.1911(2) 0.4076(2) 0.0287(7) Uani 1 1 d . . . . .
H5 H 0.851234 0.209474 0.377500 0.034 Uiso 1 1 calc R U . . .
C6 C 0.5585(5) 0.2512(3) 0.2741(3) 0.0375(8) Uani 1 1 d . . . . .
H6A H 0.661875 0.268360 0.255749 0.056 Uiso 1 1 calc R U . . .
H6B H 0.491745 0.303085 0.279591 0.056 Uiso 1 1 calc R U . . .
H6C H 0.492167 0.212215 0.226176 0.056 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 Sb1 3.1163(3) 1_655 ?
I1 Cu1 2.6273(5) 3_666 ?
I1 Cu1 2.6218(4) . ?
I2 Cu1 2.6287(4) . ?
I3 Sb1 2.9417(3) . ?
I3 Cu1 2.6539(5) . ?
I4 Sb1 2.8271(3) . ?
I5 Sb1 2.8307(3) . ?
Cu1 Cu1 2.8930(8) 3_666 ?
Cl1 C2 1.724(3) . ?
N7 C1 1.339(4) . ?
N7 C5 1.337(4) . ?
N7 C6 1.481(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.377(5) . ?
C2 C3 1.373(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(5) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Sb1 83.326(11) 3_666 1_655 ?
Cu1 I1 Sb1 120.972(12) . 1_655 ?
Cu1 I1 Cu1 66.891(16) . 3_666 ?
Cu1 I3 Sb1 83.106(11) . . ?
I3 Sb1 I1 171.786(9) . 1_455 ?
I4 Sb1 I1 86.952(8) . 1_455 ?
I4 Sb1 I3 93.681(8) . . ?
I4 Sb1 I5 94.577(9) . . ?
I5 Sb1 I1 94.084(9) . 1_455 ?
I5 Sb1 I3 94.028(9) . . ?
I1 Cu1 I1 113.109(15) . 3_666 ?
I1 Cu1 I2 104.791(15) . . ?
I1 Cu1 I2 110.842(16) 3_666 . ?
I1 Cu1 I3 110.707(16) 3_666 . ?
I1 Cu1 I3 109.510(15) . . ?
I1 Cu1 Cu1 56.464(14) 3_666 3_666 ?
I1 Cu1 Cu1 56.645(14) . 3_666 ?
I2 Cu1 I3 107.590(15) . . ?
I2 Cu1 Cu1 123.67(2) . 3_666 ?
I3 Cu1 Cu1 128.59(2) . 3_666 ?
C1 N7 C6 118.7(3) . . ?
C5 N7 C1 121.8(3) . . ?
C5 N7 C6 119.5(3) . . ?
N7 C1 H1 120.4 . . ?
N7 C1 C2 119.2(3) . . ?
C2 C1 H1 120.4 . . ?
C1 C2 Cl1 118.5(3) . . ?
C3 C2 Cl1 120.6(3) . . ?
C3 C2 C1 120.9(3) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.5(3) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.4 . . ?
N7 C5 C4 120.3(3) . . ?
N7 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
N7 C6 H6A 109.5 . . ?
N7 C6 H6B 109.5 . . ?
N7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C2 C3 C4 -178.2(3) . . . . ?
N7 C1 C2 Cl1 178.8(2) . . . . ?
N7 C1 C2 C3 0.0(5) . . . . ?
C1 N7 C5 C4 0.2(5) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C3 C4 C5 N7 0.3(5) . . . . ?
C5 N7 C1 C2 -0.4(5) . . . . ?
C6 N7 C1 C2 -179.5(3) . . . . ?
C6 N7 C5 C4 179.3(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_is84b
_database_code_depnum_ccdc_archive 'CCDC 2280432'
loop_
_audit_author_name
_audit_author_address
'Nikita Korobeynikov'
;Nikolaev Institute of Inorganic Chemistry of SB RAS (NIIC SB RAS)
Russia
;
_audit_update_record             
;
2023-07-10 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;
_audit_creation_date             2023-05-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu I5 Sb, C8 H13 N2'
_chemical_formula_sum            'C8 H13 Cu I5 N2 Sb'
_chemical_formula_weight         956.99
_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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0766(6)
_cell_length_b                   10.0734(8)
_cell_length_c                   13.1297(10)
_cell_angle_alpha                107.997(2)
_cell_angle_beta                 97.929(2)
_cell_angle_gamma                104.914(2)
_cell_volume                     953.85(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.484
_shelx_estimated_absorpt_T_min   0.282
_exptl_absorpt_coefficient_mu    10.607
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16437
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.626
_diffrn_reflns_theta_min         2.267
_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 0.961
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ 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'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4988
_reflns_number_total             5211
_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         1.107
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.00242(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         5211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.168
_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)+0.2769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0566
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.40158(3) 0.10707(2) 0.63314(2) 0.01983(6) Uani 1 1 d . . . . .
I2 I 0.33093(3) 0.48020(2) 0.83967(2) 0.02440(6) Uani 1 1 d . . . . .
I3 I 0.81733(2) 0.51664(2) 0.74612(2) 0.01806(5) Uani 1 1 d . . . . .
I4 I 0.55083(2) 0.29816(2) 0.40444(2) 0.01671(5) Uani 1 1 d . . . . .
I5 I 0.94873(2) 0.71357(2) 0.50769(2) 0.01644(5) Uani 1 1 d . . . . .
Sb1 Sb 0.43377(2) 0.39324(2) 0.63691(2) 0.01418(5) Uani 1 1 d . . . . .
Cu1 Cu 0.85646(5) 0.46205(4) 0.54145(3) 0.02212(9) Uani 1 1 d . . . . .
N1 N 0.1461(3) -0.0841(3) 0.2134(2) 0.0198(5) Uani 1 1 d . . . . .
N2 N 0.2704(4) -0.0017(3) -0.0606(2) 0.0210(5) Uani 1 1 d . . . . .
C1 C 0.1053(5) -0.1114(4) 0.3130(3) 0.0274(7) Uani 1 1 d . . . . .
H1A H 0.058540 -0.217723 0.296130 0.041 Uiso 1 1 calc R U . . .
H1B H 0.017318 -0.065226 0.336745 0.041 Uiso 1 1 calc R U . . .
H1C H 0.213054 -0.069420 0.372188 0.041 Uiso 1 1 calc R U . . .
C2 C 0.1606(4) 0.0487(3) 0.2052(2) 0.0212(6) Uani 1 1 d . . . . .
H2 H 0.142637 0.123009 0.263725 0.025 Uiso 1 1 calc R U . . .
C3 C 0.2000(4) 0.0794(3) 0.1161(2) 0.0204(6) Uani 1 1 d . . . . .
H3 H 0.208843 0.173992 0.113144 0.024 Uiso 1 1 calc R U . . .
C4 C 0.2281(4) -0.0291(3) 0.0270(2) 0.0187(6) Uani 1 1 d . . . . .
C5 C 0.2101(4) -0.1682(3) 0.0386(3) 0.0223(6) Uani 1 1 d . . . . .
H5 H 0.224978 -0.246019 -0.018611 0.027 Uiso 1 1 calc R U . . .
C6 C 0.1720(4) -0.1898(3) 0.1307(3) 0.0227(6) Uani 1 1 d . . . . .
H6 H 0.163197 -0.282575 0.137199 0.027 Uiso 1 1 calc R U . . .
C7 C 0.2913(5) 0.1425(4) -0.0683(3) 0.0275(7) Uani 1 1 d . . . . .
H7A H 0.180033 0.164354 -0.066587 0.041 Uiso 1 1 calc R U . . .
H7B H 0.323576 0.142869 -0.137532 0.041 Uiso 1 1 calc R U . . .
H7C H 0.384308 0.217522 -0.006037 0.041 Uiso 1 1 calc R U . . .
C8 C 0.2907(5) -0.1160(4) -0.1545(3) 0.0276(7) Uani 1 1 d . . . . .
H8A H 0.383565 -0.152965 -0.129478 0.041 Uiso 1 1 calc R U . . .
H8B H 0.322900 -0.074367 -0.210074 0.041 Uiso 1 1 calc R U . . .
H8C H 0.179229 -0.197179 -0.186879 0.041 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 Sb1 2.8111(3) . ?
I2 Sb1 2.8440(3) . ?
I3 Sb1 2.9814(3) . ?
I3 Cu1 2.6522(5) . ?
I4 Cu1 2.6262(5) . ?
I5 Sb1 3.1168(3) 2_666 ?
I5 Cu1 2.6512(4) 2_766 ?
I5 Cu1 2.6429(5) . ?
Cu1 Cu1 2.7282(8) 2_766 ?
N1 C1 1.480(4) . ?
N1 C2 1.352(4) . ?
N1 C6 1.349(4) . ?
N2 C4 1.331(4) . ?
N2 C7 1.456(4) . ?
N2 C8 1.466(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.357(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.423(4) . ?
C4 C5 1.429(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.354(4) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I3 Sb1 83.765(11) . . ?
Cu1 I5 Sb1 117.521(12) 2_766 2_666 ?
Cu1 I5 Sb1 85.678(11) . 2_666 ?
Cu1 I5 Cu1 62.039(15) . 2_766 ?
I1 Sb1 I2 93.762(8) . . ?
I1 Sb1 I3 94.857(8) . . ?
I1 Sb1 I5 91.059(8) . 2_666 ?
I2 Sb1 I3 93.270(9) . . ?
I2 Sb1 I5 94.194(9) . 2_666 ?
I3 Sb1 I5 170.151(9) . 2_666 ?
I3 Cu1 Cu1 132.20(2) . 2_766 ?
I4 Cu1 I3 108.705(15) . . ?
I4 Cu1 I5 107.461(15) . . ?
I4 Cu1 I5 101.595(15) . 2_766 ?
I4 Cu1 Cu1 119.08(2) . 2_766 ?
I5 Cu1 I3 111.729(15) 2_766 . ?
I5 Cu1 I3 108.784(15) . . ?
I5 Cu1 I5 117.960(15) . 2_766 ?
I5 Cu1 Cu1 58.829(15) 2_766 2_766 ?
I5 Cu1 Cu1 59.131(15) . 2_766 ?
C2 N1 C1 120.1(3) . . ?
C6 N1 C1 120.8(3) . . ?
C6 N1 C2 119.1(3) . . ?
C4 N2 C7 120.8(3) . . ?
C4 N2 C8 121.8(3) . . ?
C7 N2 C8 117.5(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2 118.9 . . ?
N1 C2 C3 122.1(3) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
N2 C4 C3 122.0(3) . . ?
N2 C4 C5 122.4(3) . . ?
C3 C4 C5 115.6(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
N1 C6 C5 122.3(3) . . ?
N1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C4 -0.1(5) . . . . ?
N2 C4 C5 C6 178.0(3) . . . . ?
C1 N1 C2 C3 179.2(3) . . . . ?
C1 N1 C6 C5 -179.8(3) . . . . ?
C2 N1 C6 C5 -0.8(5) . . . . ?
C2 C3 C4 N2 -178.6(3) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 C6 -1.2(4) . . . . ?
C4 C5 C6 N1 1.3(5) . . . . ?
C6 N1 C2 C3 0.2(4) . . . . ?
C7 N2 C4 C3 0.6(5) . . . . ?
C7 N2 C4 C5 -178.7(3) . . . . ?
C8 N2 C4 C3 -176.9(3) . . . . ?
C8 N2 C4 C5 3.9(5) . . . . ?

_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_is80_a
_database_code_depnum_ccdc_archive 'CCDC 2280433'
loop_
_audit_author_name
_audit_author_address
'Nikita Korobeynikov'
;Nikolaev Institute of Inorganic Chemistry of SB RAS (NIIC SB RAS)
Russia
;
_audit_update_record             
;
2023-07-10 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;
_audit_creation_date             2023-05-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu I5 Sb, C8 H20 N'
_chemical_formula_sum            'C8 H20 Cu I5 N Sb'
_chemical_formula_weight         950.04
_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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5175(6)
_cell_length_b                   10.8315(9)
_cell_length_c                   11.3710(9)
_cell_angle_alpha                93.316(3)
_cell_angle_beta                 99.798(3)
_cell_angle_gamma                97.943(3)
_cell_volume                     1020.27(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3711
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.504
_shelx_estimated_absorpt_T_min   0.437
_exptl_absorpt_coefficient_mu    9.914
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.092
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9410
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.465
_diffrn_reflns_theta_min         1.905
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3046
_reflns_number_total             4119
_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       'SAINT (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_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         0.858
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         4119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      0.934
_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)+(0.0160P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0565
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   difmap
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 0.16305(6) 0.94104(4) 0.11533(4) 0.05087(14) Uani 1 1 d . . . . .
I2 I 0.31804(5) 0.61658(4) 0.24194(4) 0.04642(13) Uani 1 1 d . . . . .
I3 I 0.66130(5) 0.93368(4) 0.22453(3) 0.04051(12) Uani 1 1 d . . . . .
I4 I 0.61319(5) 0.83518(4) 0.57218(3) 0.03813(12) Uani 1 1 d . . . . .
I5 I 1.07496(5) 0.82265(4) 0.46283(4) 0.03706(11) Uani 1 1 d . . . . .
Sb1 Sb 0.36425(5) 0.88126(4) 0.31832(3) 0.03168(11) Uani 1 1 d . . . . .
Cu1 Cu 0.82203(11) 0.94254(8) 0.44832(8) 0.0535(2) Uani 1 1 d . . . . .
N1 N 0.2198(6) 0.5834(4) 0.7986(4) 0.0320(12) Uani 1 1 d . . . . .
C1 C 0.4480(9) 0.7521(7) 0.9097(6) 0.066(2) Uani 1 1 d . . . . .
H1A H 0.375764 0.795066 0.947147 0.099 Uiso 1 1 calc R U . . .
H1B H 0.535887 0.811465 0.895323 0.099 Uiso 1 1 calc R U . . .
H1C H 0.489011 0.692387 0.961311 0.099 Uiso 1 1 calc R U . . .
C2 C 0.3586(8) 0.6850(6) 0.7921(6) 0.0508(18) Uani 1 1 d . . . . .
H2A H 0.435481 0.648021 0.752674 0.061 Uiso 1 1 calc R U . . .
H2B H 0.317334 0.746758 0.741627 0.061 Uiso 1 1 calc R U . . .
C3 C 0.1649(9) 0.3683(6) 0.8788(6) 0.058(2) Uani 1 1 d . . . . .
H3A H 0.076746 0.393266 0.912136 0.088 Uiso 1 1 calc R U . . .
H3B H 0.215863 0.311493 0.928891 0.088 Uiso 1 1 calc R U . . .
H3C H 0.125364 0.327798 0.799963 0.088 Uiso 1 1 calc R U . . .
C4 C 0.2860(8) 0.4825(6) 0.8718(5) 0.0463(18) Uani 1 1 d . . . . .
H4A H 0.373826 0.455892 0.837486 0.056 Uiso 1 1 calc R U . . .
H4B H 0.330358 0.519038 0.952534 0.056 Uiso 1 1 calc R U . . .
C5 C 0.2492(9) 0.4765(7) 0.5970(6) 0.065(2) Uani 1 1 d . . . . .
H5A H 0.340123 0.538012 0.592586 0.097 Uiso 1 1 calc R U . . .
H5B H 0.189823 0.450724 0.517822 0.097 Uiso 1 1 calc R U . . .
H5C H 0.286056 0.405366 0.633320 0.097 Uiso 1 1 calc R U . . .
C6 C 0.1402(8) 0.5326(6) 0.6724(5) 0.0494(19) Uani 1 1 d . . . . .
H6A H 0.097064 0.599892 0.631150 0.059 Uiso 1 1 calc R U . . .
H6B H 0.050057 0.468882 0.677041 0.059 Uiso 1 1 calc R U . . .
C7 C 0.0156(9) 0.7367(6) 0.8026(6) 0.060(2) Uani 1 1 d . . . . .
H7A H 0.096093 0.796822 0.779391 0.091 Uiso 1 1 calc R U . . .
H7B H -0.037537 0.776934 0.858635 0.091 Uiso 1 1 calc R U . . .
H7C H -0.062030 0.702140 0.733035 0.091 Uiso 1 1 calc R U . . .
C8 C 0.0944(8) 0.6334(6) 0.8600(5) 0.0439(17) Uani 1 1 d . . . . .
H8A H 0.010630 0.564373 0.864570 0.053 Uiso 1 1 calc R U . . .
H8B H 0.144833 0.663816 0.941498 0.053 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 Sb1 2.7959(6) . ?
I2 Sb1 2.9003(6) . ?
I3 Sb1 2.9074(6) . ?
I3 Cu1 2.6662(10) . ?
I4 Sb1 3.2147(6) 2_676 ?
I4 Cu1 2.6401(10) . ?
I5 Sb1 3.2002(6) 1_655 ?
I5 Cu1 2.6539(10) 2_776 ?
I5 Cu1 2.6517(9) . ?
N1 C2 1.515(8) . ?
N1 C4 1.523(7) . ?
N1 C6 1.515(7) . ?
N1 C8 1.514(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.512(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C4 1.512(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C6 1.527(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C8 1.507(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

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
Cu1 I3 Sb1 88.07(2) . . ?
Cu1 I4 Sb1 81.81(2) . 2_676 ?
Cu1 I5 Sb1 81.88(2) 2_776 1_655 ?
Cu1 I5 Sb1 125.02(3) . 1_655 ?
Cu1 I5 Cu1 71.88(3) . 2_776 ?
I1 Sb1 I2 94.093(17) . . ?
I1 Sb1 I3 95.647(19) . . ?
I1 Sb1 I4 88.103(16) . 2_676 ?
I1 Sb1 I5 93.500(18) . 1_455 ?
I2 Sb1 I3 93.466(16) . . ?
I2 Sb1 I4 172.64(2) . 2_676 ?
I2 Sb1 I5 87.910(16) . 1_455 ?
I3 Sb1 I4 93.309(16) . 2_676 ?
I3 Sb1 I5 170.627(17) . 1_455 ?
I5 Sb1 I4 84.940(14) 1_455 2_676 ?
I4 Cu1 I3 105.54(3) . . ?
I4 Cu1 I5 109.80(3) . 2_776 ?
I4 Cu1 I5 110.15(3) . . ?
I5 Cu1 I3 110.93(3) 2_776 . ?
I5 Cu1 I3 112.28(3) . . ?
I5 Cu1 I5 108.12(3) . 2_776 ?
C2 N1 C4 108.3(5) . . ?
C2 N1 C6 108.7(5) . . ?
C6 N1 C4 112.0(4) . . ?
C8 N1 C2 111.5(5) . . ?
C8 N1 C4 108.1(5) . . ?
C8 N1 C6 108.3(5) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 H2A 108.2 . . ?
N1 C2 H2B 108.2 . . ?
C1 C2 N1 116.6(6) . . ?
C1 C2 H2A 108.2 . . ?
C1 C2 H2B 108.2 . . ?
H2A C2 H2B 107.3 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
N1 C4 H4A 108.5 . . ?
N1 C4 H4B 108.5 . . ?
C3 C4 N1 115.2(5) . . ?
C3 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
N1 C6 C5 115.6(5) . . ?
N1 C6 H6A 108.4 . . ?
N1 C6 H6B 108.4 . . ?
C5 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
H6A C6 H6B 107.4 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
N1 C8 H8A 108.2 . . ?
N1 C8 H8B 108.2 . . ?
C7 C8 N1 116.5(5) . . ?
C7 C8 H8A 108.2 . . ?
C7 C8 H8B 108.2 . . ?
H8A C8 H8B 107.3 . . ?

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
C2 N1 C4 C3 -175.3(5) . . . . ?
C2 N1 C6 C5 59.4(7) . . . . ?
C2 N1 C8 C7 60.1(7) . . . . ?
C4 N1 C2 C1 -61.2(7) . . . . ?
C4 N1 C6 C5 -60.2(8) . . . . ?
C4 N1 C8 C7 178.9(5) . . . . ?
C6 N1 C2 C1 176.9(6) . . . . ?
C6 N1 C4 C3 -55.4(7) . . . . ?
C6 N1 C8 C7 -59.5(7) . . . . ?
C8 N1 C2 C1 57.5(7) . . . . ?
C8 N1 C4 C3 63.9(6) . . . . ?
C8 N1 C6 C5 -179.3(6) . . . . ?

_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_is111_a
_database_code_depnum_ccdc_archive 'CCDC 2280429'
loop_
_audit_author_name
_audit_author_address
'Nikita Korobeynikov'
;Nikolaev Institute of Inorganic Chemistry of SB RAS (NIIC SB RAS)
Russia
;
_audit_update_record             
;
2023-07-10 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;
_audit_creation_date             2023-04-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu I5 Sb, C8 H12 N'
_chemical_formula_sum            'C8 H12 Cu I5 N Sb'
_chemical_formula_weight         941.98
_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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2528(4)
_cell_length_b                   10.0963(4)
_cell_length_c                   11.6978(5)
_cell_angle_alpha                105.739(2)
_cell_angle_beta                 92.468(2)
_cell_angle_gamma                99.4690(10)
_cell_volume                     921.41(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9746
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.976
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.4612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0842 before and 0.0451 after correction.
The Ratio of minimum to maximum transmission is 0.6178.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.395
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 1.00 0.0430
-1.00 1.00 -1.00 0.0470
1.00 0.00 1.00 0.0460
-1.00 0.00 -1.00 0.0520
1.00 1.00 0.00 0.0550
-1.00 -1.00 0.00 0.0650
1.00 -1.00 -1.00 0.0400
-1.00 1.00 1.00 0.0480
0.00 1.00 -1.00 0.0490
0.00 -1.00 1.00 0.0590
0.00 1.00 1.00 0.0210
0.00 -1.00 -1.00 0.0610
-1.00 0.00 1.00 0.0590

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19373
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.150
_diffrn_reflns_theta_min         2.379
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ 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                6570
_reflns_number_total             7012
_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         0.901
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.00301(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         7012
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0192
_refine_ls_restrained_S_all      1.155
_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)+0.4000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0425
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.58188(2) 0.30463(2) 0.49537(2) 0.01901(3) Uani 1 1 d . . . . .
I2 I 0.91413(2) 0.69864(2) 0.59388(2) 0.01695(3) Uani 1 1 d . . . . .
I3 I 0.73972(2) 0.51454(2) 0.23272(2) 0.02073(4) Uani 1 1 d . . . . .
I4 I 1.21460(2) 0.49004(2) 0.12258(2) 0.02541(4) Uani 1 1 d . . . . .
I5 I 1.12380(2) 0.87355(2) 0.31534(2) 0.02419(4) Uani 1 1 d . . . . .
Sb1 Sb 1.08401(2) 0.59847(2) 0.33880(2) 0.01463(3) Uani 1 1 d . . . . .
Cu1 Cu 0.65357(4) 0.54854(3) 0.45196(3) 0.02307(6) Uani 1 1 d . . . . .
N1 N 0.3311(2) 0.0768(2) 0.76734(17) 0.0184(3) Uani 1 1 d . . . . .
C1 C 0.3166(4) 0.0598(3) 0.6376(2) 0.0266(5) Uani 1 1 d . . . . .
H1A H 0.283291 0.142765 0.622566 0.040 Uiso 1 1 calc R U . . .
H1B H 0.233564 -0.023221 0.597842 0.040 Uiso 1 1 calc R U . . .
H1C H 0.423338 0.048474 0.606390 0.040 Uiso 1 1 calc R U . . .
C2 C 0.4299(3) 0.1895(2) 0.8400(2) 0.0210(4) Uani 1 1 d . . . . .
H2 H 0.491845 0.256563 0.807835 0.025 Uiso 1 1 calc R U . . .
C3 C 0.4420(3) 0.2084(2) 0.9619(2) 0.0223(4) Uani 1 1 d . . . . .
H3 H 0.512134 0.288720 1.012989 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3520(3) 0.1106(2) 1.0104(2) 0.0200(4) Uani 1 1 d . . . . .
C5 C 0.3627(4) 0.1327(3) 1.1425(2) 0.0299(5) Uani 1 1 d . . . . .
H5A H 0.452688 0.210679 1.180888 0.045 Uiso 1 1 calc R U . . .
H5B H 0.384051 0.047453 1.160409 0.045 Uiso 1 1 calc R U . . .
H5C H 0.258357 0.154445 1.172625 0.045 Uiso 1 1 calc R U . . .
C6 C 0.2510(3) -0.0083(2) 0.9320(2) 0.0195(4) Uani 1 1 d . . . . .
C7 C 0.1507(3) -0.1212(3) 0.9753(2) 0.0287(5) Uani 1 1 d . . . . .
H7A H 0.078200 -0.187356 0.908484 0.043 Uiso 1 1 calc R U . . .
H7B H 0.083800 -0.078556 1.037383 0.043 Uiso 1 1 calc R U . . .
H7C H 0.224990 -0.170823 1.008156 0.043 Uiso 1 1 calc R U . . .
C8 C 0.2439(3) -0.0211(2) 0.8116(2) 0.0205(4) Uani 1 1 d . . . . .
H8 H 0.175943 -0.100769 0.757956 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 Sb1 3.1537(2) 2_766 ?
I1 Cu1 2.6284(4) 2_666 ?
I1 Cu1 2.6262(4) . ?
I2 Cu1 2.6329(3) . ?
I3 Sb1 2.9436(2) . ?
I3 Cu1 2.6382(4) . ?
I4 Sb1 2.8068(2) . ?
I5 Sb1 2.8315(2) . ?
Cu1 Cu1 2.9453(6) 2_666 ?
N1 C1 1.477(3) . ?
N1 C2 1.339(3) . ?
N1 C8 1.356(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.383(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(3) . ?
C4 C5 1.496(3) . ?
C4 C6 1.409(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.510(3) . ?
C6 C8 1.377(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 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
Cu1 I1 Sb1 118.275(9) 2_666 2_766 ?
Cu1 I1 Sb1 85.200(9) . 2_766 ?
Cu1 I1 Cu1 68.183(12) . 2_666 ?
Cu1 I3 Sb1 86.967(9) . . ?
I3 Sb1 I1 167.677(7) . 2_766 ?
I4 Sb1 I1 97.956(7) . 2_766 ?
I4 Sb1 I3 93.881(7) . . ?
I4 Sb1 I5 93.992(7) . . ?
I5 Sb1 I1 87.471(6) . 2_766 ?
I5 Sb1 I3 95.138(6) . . ?
I1 Cu1 I1 111.818(12) . 2_666 ?
I1 Cu1 I2 104.971(12) 2_666 . ?
I1 Cu1 I2 108.964(12) . . ?
I1 Cu1 I3 114.709(12) 2_666 . ?
I1 Cu1 I3 109.998(13) . . ?
I1 Cu1 Cu1 55.943(11) . 2_666 ?
I1 Cu1 Cu1 55.875(11) 2_666 2_666 ?
I2 Cu1 I3 105.956(12) . . ?
I2 Cu1 Cu1 121.353(17) . 2_666 ?
I3 Cu1 Cu1 132.687(17) . 2_666 ?
C2 N1 C1 119.5(2) . . ?
C2 N1 C8 120.7(2) . . ?
C8 N1 C1 119.81(19) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2 119.9 . . ?
N1 C2 C3 120.1(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 120.5(2) . . ?
C3 C4 C6 118.3(2) . . ?
C6 C4 C5 121.3(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 C7 122.4(2) . . ?
C8 C6 C4 118.4(2) . . ?
C8 C6 C7 119.2(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C6 121.9(2) . . ?
N1 C8 H8 119.1 . . ?
C6 C8 H8 119.1 . . ?

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
N1 C2 C3 C4 0.1(4) . . . . ?
C1 N1 C2 C3 178.6(2) . . . . ?
C1 N1 C8 C6 -178.7(2) . . . . ?
C2 N1 C8 C6 0.9(3) . . . . ?
C2 C3 C4 C5 -178.8(2) . . . . ?
C2 C3 C4 C6 0.9(3) . . . . ?
C3 C4 C6 C7 179.1(2) . . . . ?
C3 C4 C6 C8 -1.0(3) . . . . ?
C4 C6 C8 N1 0.2(3) . . . . ?
C5 C4 C6 C7 -1.2(4) . . . . ?
C5 C4 C6 C8 178.7(2) . . . . ?
C7 C6 C8 N1 180.0(2) . . . . ?
C8 N1 C2 C3 -1.1(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_is109_a
_database_code_depnum_ccdc_archive 'CCDC 2280434'
loop_
_audit_author_name
_audit_author_address
'Nikita Korobeynikov'
;Nikolaev Institute of Inorganic Chemistry of SB RAS (NIIC SB RAS)
Russia
;
_audit_update_record             
;
2023-07-10 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;
_audit_creation_date             2023-04-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ag I5 Sb, C8 H20 N'
_chemical_formula_sum            'C8 H20 Ag I5 N Sb'
_chemical_formula_weight         994.37
_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'
Ag Ag -0.8971 1.1015 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8155(3)
_cell_length_b                   10.4685(4)
_cell_length_c                   11.2611(4)
_cell_angle_alpha                91.2470(10)
_cell_angle_beta                 100.6810(10)
_cell_angle_gamma                96.8060(10)
_cell_volume                     1013.01(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      33.17
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.588
_shelx_estimated_absorpt_T_min   0.383
_exptl_absorpt_coefficient_mu    9.902
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0751 before and 0.0414 after correction.
The Ratio of minimum to maximum transmission is 0.8013.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.260
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             876
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 1.00 0.0430
-1.00 1.00 -1.00 0.0470
1.00 0.00 1.00 0.0460
-1.00 0.00 -1.00 0.0520
1.00 1.00 0.00 0.0550
-1.00 -1.00 0.00 0.0650
1.00 -1.00 -1.00 0.0400
-1.00 1.00 1.00 0.0480
0.00 1.00 -1.00 0.0490
0.00 -1.00 1.00 0.0590
0.00 1.00 1.00 0.0210
0.00 -1.00 -1.00 0.0610
-1.00 0.00 1.00 0.0590

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21976
_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         33.226
_diffrn_reflns_theta_min         1.842
_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 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ 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                6363
_reflns_number_total             7736
_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         0.851
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.00094(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         7736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.013
_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)+(0.0094P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0395
_refine_ls_wR_factor_ref         0.0418
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.36676(2) 0.87725(2) 0.31584(2) 0.01647(4) Uani 1 1 d . . . . .
I1 I 0.16845(2) 0.94594(2) 0.11073(2) 0.02524(5) Uani 1 1 d . . . . .
Ag1 Ag 0.81900(3) 0.93297(2) 0.44825(2) 0.02930(6) Uani 1 1 d . . . . .
C1 C 0.0311(4) 0.7428(3) 0.8027(3) 0.0308(7) Uani 1 1 d . . . . .
H1A H 0.116128 0.810710 0.797972 0.046 Uiso 1 1 calc R U . . .
H1B H -0.039809 0.775445 0.850216 0.046 Uiso 1 1 calc R U . . .
H1C H -0.025860 0.716396 0.720961 0.046 Uiso 1 1 calc R U . . .
N1 N 0.2167(2) 0.5713(2) 0.8039(2) 0.0178(5) Uani 1 1 d . . . . .
I2 I 0.32056(2) 0.60681(2) 0.24462(2) 0.02360(5) Uani 1 1 d . . . . .
C2 C 0.0971(3) 0.6284(3) 0.8628(3) 0.0216(6) Uani 1 1 d . . . . .
H2A H 0.009918 0.560046 0.864748 0.026 Uiso 1 1 calc R U . . .
H2B H 0.145435 0.654739 0.947616 0.026 Uiso 1 1 calc R U . . .
I3 I 0.64124(2) 0.92768(2) 0.20947(2) 0.02189(4) Uani 1 1 d . . . . .
C3 C 0.4351(3) 0.7395(3) 0.9136(3) 0.0274(7) Uani 1 1 d . . . . .
H3A H 0.362184 0.787432 0.946666 0.041 Uiso 1 1 calc R U . . .
H3B H 0.523382 0.799500 0.899306 0.041 Uiso 1 1 calc R U . . .
H3C H 0.472752 0.676374 0.971297 0.041 Uiso 1 1 calc R U . . .
C4 C 0.3531(3) 0.6704(3) 0.7952(2) 0.0212(6) Uani 1 1 d . . . . .
H4A H 0.315935 0.735480 0.738032 0.025 Uiso 1 1 calc R U . . .
H4B H 0.429977 0.627174 0.760451 0.025 Uiso 1 1 calc R U . . .
I4 I 0.60040(2) 0.82613(2) 0.58347(2) 0.02144(4) Uani 1 1 d . . . . .
C5 C 0.1545(3) 0.3498(3) 0.8887(3) 0.0270(7) Uani 1 1 d . . . . .
H5A H 0.069827 0.380416 0.922539 0.040 Uiso 1 1 calc R U . . .
H5B H 0.201873 0.286260 0.941371 0.040 Uiso 1 1 calc R U . . .
H5C H 0.112919 0.309987 0.807905 0.040 Uiso 1 1 calc R U . . .
I5 I 1.08886(2) 0.80956(2) 0.45825(2) 0.02098(4) Uani 1 1 d . . . . .
C6 C 0.2760(3) 0.4623(3) 0.8801(3) 0.0207(6) Uani 1 1 d . . . . .
H6A H 0.360306 0.429927 0.845555 0.025 Uiso 1 1 calc R U . . .
H6B H 0.321687 0.497837 0.962867 0.025 Uiso 1 1 calc R U . . .
C7 C 0.2442(4) 0.4605(3) 0.6048(3) 0.0295(7) Uani 1 1 d . . . . .
H7A H 0.332284 0.524020 0.596526 0.044 Uiso 1 1 calc R U . . .
H7B H 0.185171 0.431298 0.524364 0.044 Uiso 1 1 calc R U . . .
H7C H 0.282969 0.386805 0.647425 0.044 Uiso 1 1 calc R U . . .
C8 C 0.1392(3) 0.5217(3) 0.6762(2) 0.0203(6) Uani 1 1 d . . . . .
H8A H 0.049076 0.457344 0.681519 0.024 Uiso 1 1 calc R U . . .
H8B H 0.098618 0.594342 0.630987 0.024 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
Sb1 I1 2.7896(3) . ?
Sb1 I2 2.8863(3) . ?
Sb1 I3 2.8927(3) . ?
Sb1 I5 3.1891(3) 1_455 ?
Ag1 Ag1 3.3167(5) 2_776 ?
Ag1 I3 2.8461(3) . ?
Ag1 I4 2.8167(3) . ?
Ag1 I5 2.8242(3) . ?
Ag1 I5 2.8413(3) 2_776 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.512(4) . ?
N1 C2 1.516(3) . ?
N1 C4 1.511(3) . ?
N1 C6 1.526(3) . ?
N1 C8 1.524(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.517(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C6 1.512(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C8 1.520(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 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
I1 Sb1 I2 94.182(8) . . ?
I1 Sb1 I3 93.464(8) . . ?
I1 Sb1 I5 92.956(8) . 1_455 ?
I2 Sb1 I3 93.280(7) . . ?
I2 Sb1 I5 85.608(7) . 1_455 ?
I3 Sb1 I5 173.548(8) . 1_455 ?
I3 Ag1 Ag1 128.827(13) . 2_776 ?
I4 Ag1 Ag1 127.629(13) . 2_776 ?
I4 Ag1 I3 103.083(9) . . ?
I4 Ag1 I5 105.734(9) . 2_776 ?
I4 Ag1 I5 116.371(11) . . ?
I5 Ag1 Ag1 54.409(8) . 2_776 ?
I5 Ag1 Ag1 53.928(8) 2_776 2_776 ?
I5 Ag1 I3 110.847(10) 2_776 . ?
I5 Ag1 I3 112.225(10) . . ?
I5 Ag1 I5 108.338(9) . 2_776 ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C2 N1 C6 108.5(2) . . ?
C2 N1 C8 108.4(2) . . ?
C4 N1 C2 111.7(2) . . ?
C4 N1 C6 108.8(2) . . ?
C4 N1 C8 108.3(2) . . ?
C8 N1 C6 111.1(2) . . ?
C1 C2 N1 115.9(2) . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
N1 C2 H2A 108.3 . . ?
N1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
Ag1 I3 Sb1 87.206(8) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
N1 C4 C3 115.4(2) . . ?
N1 C4 H4A 108.4 . . ?
N1 C4 H4B 108.4 . . ?
C3 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
Ag1 I5 Sb1 82.379(7) 2_776 1_655 ?
Ag1 I5 Sb1 127.771(9) . 1_655 ?
Ag1 I5 Ag1 71.662(9) . 2_776 ?
N1 C6 H6A 108.5 . . ?
N1 C6 H6B 108.5 . . ?
C5 C6 N1 115.2(2) . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
N1 C8 H8A 108.5 . . ?
N1 C8 H8B 108.5 . . ?
C7 C8 N1 114.9(2) . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C4 C3 55.1(3) . . . . ?
C2 N1 C6 C5 63.0(3) . . . . ?
C2 N1 C8 C7 -179.7(2) . . . . ?
C4 N1 C2 C1 57.1(3) . . . . ?
C4 N1 C6 C5 -175.2(2) . . . . ?
C4 N1 C8 C7 58.8(3) . . . . ?
C6 N1 C2 C1 177.1(2) . . . . ?
C6 N1 C4 C3 -64.7(3) . . . . ?
C6 N1 C8 C7 -60.6(3) . . . . ?
C8 N1 C2 C1 -62.2(3) . . . . ?
C8 N1 C4 C3 174.4(2) . . . . ?
C8 N1 C6 C5 -56.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
