# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

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

data_TMSCu2Br3
_database_code_depnum_ccdc_archive 'CCDC 2446618'
loop_
_audit_author_name
_audit_author_address
'Victor N. Khrustalev'
;Zelinsky Institute of Organic Chemistry
Russia
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        'trimethylsulfonium bromocuprate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br3 Cu2, C3 H9 S'
_chemical_formula_sum            'C3 H9 Br3 Cu2 S'
_chemical_formula_weight         443.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   17.0099(2)
_cell_length_b                   6.00199(8)
_cell_length_c                   28.8341(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2943.77(6)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11112
_cell_measurement_theta_min      3.048
_cell_measurement_theta_max      79.615

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.005
_exptl_crystal_F_000             2472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    21.028
_shelx_estimated_absorpt_T_min   0.070
_shelx_estimated_absorpt_T_max   0.571
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.066
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.124a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 2 0.0157
1 1 -2 0.1184
-1 0 -1 0.0205
0 1 -2 0.1197
2 0 1 0.0222
-1 0 0 0.0163
-1 1 0 0.1186
-2 0 1 0.0163
-2 1 2 0.0945
1 1 0 0.1226
1 0 -1 0.0232
0 1 2 0.1116
-1 0 2 0.0127
1 0 -2 0.0222
0 0 -1 0.0212
0 0 1 0.0116
-2 -2 1 0.1274

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18385
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.016
_diffrn_reflns_theta_max         80.165
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3494
_reflns_number_gt                3291
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.017P)²+99.9P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3494
_refine_ls_number_parameters     168
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1329
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Br1 Br 0.41249(7) 0.2500 0.00335(4) 0.0209(3) Uani 1 2 d S T P . .
Br2 Br 0.59861(7) 0.2500 0.08874(4) 0.0241(3) Uani 1 2 d S T P . .
Br3 Br 0.42827(8) 0.7500 0.09701(4) 0.0243(3) Uani 1 2 d S T P . .
Br4 Br 0.59880(7) 1.2500 0.43655(4) 0.0256(3) Uani 1 2 d S T P . .
Br5 Br 0.67743(9) 0.7500 0.34597(7) 0.0433(4) Uani 1 2 d S T P . .
Br6 Br 0.45604(8) 0.7500 0.39403(4) 0.0267(3) Uani 1 2 d S T P A .
Br7 Br 0.53842(8) 1.2500 0.30364(5) 0.0427(5) Uani 1 2 d S T P A .
Br8 Br 0.31929(8) 1.2500 0.34518(5) 0.0357(4) Uani 1 2 d S T P A .
Br9 Br 0.37200(15) 0.7500 0.26279(8) 0.0229(5) Uani 0.5 2 d S T P A 1
Br9' Br 0.43081(16) 0.7500 0.25409(8) 0.0247(5) Uani 0.5 2 d S T P A 2
Cu1 Cu 0.50613(8) 0.4973(3) 0.05019(5) 0.0305(3) Uani 1 1 d . . . . .
Cu2 Cu 0.57424(8) 0.9943(3) 0.37289(5) 0.0361(4) Uani 1 1 d . . . . .
Cu3 Cu 0.42320(9) 0.9920(3) 0.32341(5) 0.0368(4) Uani 1 1 d . . . . .
S1 S 0.3357(2) 0.1108(7) 0.17110(13) 0.0202(8) Uani 0.5 1 d . . P . .
C1 C 0.2750(8) 0.2500 0.2120(4) 0.026(3) Uani 1 2 d S T P . .
H1A H 0.2862 0.1924 0.2431 0.039 Uiso 0.5 1 d . U P . .
H1B H 0.2861 0.4103 0.2111 0.039 Uiso 0.5 1 d . U P . .
H1C H 0.2199 0.2238 0.2043 0.039 Uiso 0.5 1 d . U P . .
C2 C 0.4287(7) 0.2500 0.1795(4) 0.025(2) Uani 1 2 d S T P . .
H2A H 0.4539 0.1920 0.2076 0.037 Uiso 0.5 1 d . U P . .
H2B H 0.4626 0.2225 0.1527 0.037 Uiso 0.5 1 d . U P . .
H2C H 0.4199 0.4106 0.1829 0.037 Uiso 0.5 1 d . U P . .
C3 C 0.3032(7) 0.2500 0.1178(4) 0.030(3) Uani 1 2 d S T P . .
H3A H 0.2519 0.1907 0.1086 0.045 Uiso 0.5 1 d . U P . .
H3B H 0.2989 0.4107 0.1233 0.045 Uiso 0.5 1 d . U P . .
H3C H 0.3415 0.2225 0.0931 0.045 Uiso 0.5 1 d . U P . .
S2 S 0.29504(19) 0.2500 0.46954(12) 0.0365(8) Uani 1 2 d DS T P . .
C4 C 0.3994(9) 0.2500 0.4787(6) 0.060(4) Uani 1 2 d S T P . .
H4A H 0.4263 0.2500 0.4487 0.090 Uiso 1 2 d S U P . .
H4B H 0.4140 0.3833 0.4963 0.090 Uiso 0.5 1 d . U P . .
H4C H 0.4140 0.1167 0.4963 0.090 Uiso 0.5 1 d . U P . .
C5 C 0.2578(9) 0.2500 0.5275(6) 0.060(4) Uani 1 2 d S T P . .
H5A H 0.2001 0.2500 0.5268 0.090 Uiso 1 2 d S U P . .
H5B H 0.2765 0.1167 0.5435 0.090 Uiso 0.5 1 d . U P . .
H5C H 0.2765 0.3833 0.5435 0.090 Uiso 0.5 1 d . U P . .
C6 C 0.2792(12) 0.5428(10) 0.4602(8) 0.060(4) Uani 0.5 1 d D . P . .
H6A H 0.2959 0.5822 0.4288 0.090 Uiso 0.5 1 d . U P . .
H6B H 0.2230 0.5763 0.4639 0.090 Uiso 0.5 1 d . U P . .
H6C H 0.3095 0.6294 0.4828 0.090 Uiso 0.5 1 d . U P . .
S3 S 0.6158(4) 0.7500 0.1732(2) 0.0337(16) Uani 0.5 2 d DS T P B 1
C7 C 0.6379(14) 0.979(4) 0.2109(7) 0.042(5) Uani 0.5 1 d . . P B 1
H7A H 0.5974 0.9891 0.2348 0.064 Uiso 0.5 1 d . U P C 1
H7B H 0.6893 0.9481 0.2264 0.064 Uiso 0.5 1 d . U P D 1
H7C H 0.6415 1.1135 0.1932 0.064 Uiso 0.5 1 d . U P E 1
C8 C 0.7003(14) 0.7500 0.1356(10) 0.042(5) Uani 0.5 2 d DS T P B 1
H8A H 0.6956 0.6390 0.1107 0.064 Uiso 0.25 1 d . U P F 1
H8B H 0.7011 0.8979 0.1211 0.064 Uiso 0.25 1 d . U P G 1
H8C H 0.7492 0.7500 0.1534 0.064 Uiso 0.5 2 d S U P H 1
S4 S 0.6472(5) 0.8880(15) 0.1878(3) 0.0242(17) Uani 0.25 1 d D . P I 2
C9 C 0.677(2) 0.7500 0.1353(6) 0.049(5) Uani 0.5 2 d DS T P I 2
H9A H 0.6451 0.8011 0.1092 0.074 Uiso 0.25 1 d . U P J 2
H9B H 0.7323 0.7834 0.1297 0.074 Uiso 0.25 1 d . U P K 2
H9C H 0.6701 0.5889 0.1394 0.074 Uiso 0.25 1 d . U P L 2
C10 C 0.719(2) 0.7500 0.2249(11) 0.049(5) Uani 0.5 2 d S T P I 2
H10A H 0.7126 0.8025 0.2571 0.074 Uiso 0.25 1 d . U P M 2
H10B H 0.7097 0.5888 0.2239 0.074 Uiso 0.25 1 d . U P N 2
H10C H 0.7720 0.7832 0.2142 0.074 Uiso 0.25 1 d . U P O 2
C11 C 0.5582(8) 0.7500 0.2053(10) 0.049(5) Uani 0.5 2 d DS T P I 2
H11D H 0.5139 0.8094 0.1880 0.074 Uiso 0.25 1 d . U P P 2
H11A H 0.5637 0.5900 0.1994 0.074 Uiso 0.25 1 d . U P Q 2
H11B H 0.5499 0.7742 0.2387 0.074 Uiso 0.25 1 d . U P R 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.5619(17) . ?
Br1 Cu1 2.5689(17) 5_665 ?
Br2 Cu1 2.4317(17) . ?
Br3 Cu1 2.4245(17) . ?
Br4 Cu2 2.4287(17) . ?
Br5 Cu2 2.4153(18) . ?
Br6 Cu2 2.562(2) . ?
Br6 Cu3 2.5629(18) . ?
Br7 Cu3 2.562(2) . ?
Br7 Cu2 2.5913(19) . ?
Br8 Cu3 2.4322(19) . ?
Br9 Cu3 2.434(2) . ?
Br9' Cu3 2.474(2) . ?
S1 C1 1.776(12) . ?
S1 C2 1.805(12) . ?
S1 C3 1.834(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9808 . ?
C1 H1C 0.9762 . ?
C2 H2A 0.9806 . ?
C2 H2B 0.9787 . ?
C2 H2C 0.9802 . ?
C3 H3A 0.9797 . ?
C3 H3B 0.9798 . ?
C3 H3C 0.9809 . ?
S2 C5 1.788(17) . ?
S2 C4 1.794(16) . ?
S2 C6 1.798(3) . ?
C4 H4A 0.9775 . ?
C4 H4B 0.9793 . ?
C4 H4C 0.9793 . ?
C5 H5A 0.9819 . ?
C5 H5B 0.9761 . ?
C5 H5C 0.9761 . ?
C6 H6A 0.9773 . ?
C6 H6B 0.9828 . ?
C6 H6C 0.9801 . ?
S3 C7 1.79(2) . ?
S3 C8 1.800(3) . ?
C7 H7A 0.9768 . ?
C7 H7B 0.9988 . ?
C7 H7C 0.9564 . ?
C8 H8A 0.9818 . ?
C8 H8B 0.9810 . ?
C8 H8C 0.9771 . ?
S4 C11 1.799(3) . ?
S4 C9 1.800(3) . ?
S4 C10 1.82(3) . ?
C9 H9A 0.9810 . ?
C9 H9B 0.9689 . ?
C9 H9C 0.9820 . ?
C10 H10A 0.9849 . ?
C10 H10B 0.9805 . ?
C10 H10C 0.9746 . ?
C11 H11D 0.9728 . ?
C11 H11A 0.9799 . ?
C11 H11B 0.9831 . ?

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 Br1 Cu1 70.80(7) 7_565 . ?
Cu1 Br1 Cu1 68.88(5) . 5_665 ?
Cu1 Br1 Cu1 108.89(5) . 3_645 ?
Cu1 Br2 Cu1 75.22(8) . 7_565 ?
Cu1 Br3 Cu1 77.46(8) . 7_575 ?
Cu2 Br4 Cu2 78.38(9) . 7_585 ?
Cu2 Br5 Cu2 74.76(9) 7_575 . ?
Cu2 Br6 Cu2 69.82(8) . 7_575 ?
Cu2 Br6 Cu3 107.85(7) . 7_575 ?
Cu2 Br6 Cu3 69.98(5) . . ?
Cu2 Br6 Cu3 107.84(7) 7_575 . ?
Cu3 Br6 Cu3 69.06(8) 7_575 . ?
Cu3 Br7 Cu3 74.37(8) 7_585 . ?
Cu3 Br7 Cu2 111.49(7) . 7_585 ?
Cu3 Br7 Cu2 69.54(5) . . ?
Cu2 Br7 Cu2 72.64(8) 7_585 . ?
Cu3 Br8 Cu3 79.07(9) . 7_585 ?
Cu3 Br9 Cu3 73.29(10) . 7_575 ?
Cu3 Br9' Cu3 71.90(10) . 7_575 ?
Br3 Cu1 Br2 118.72(7) . . ?
Br3 Cu1 Br1 108.45(6) . . ?
Br2 Cu1 Br1 106.84(6) . . ?
Br3 Cu1 Br1 105.04(6) . 5_665 ?
Br2 Cu1 Br1 106.65(6) . 5_665 ?
Br1 Cu1 Br1 111.12(5) . 5_665 ?
Br5 Cu2 Br4 120.10(8) . . ?
Br5 Cu2 Br6 107.42(7) . . ?
Br4 Cu2 Br6 108.47(6) . . ?
Br5 Cu2 Br7 106.43(7) . . ?
Br4 Cu2 Br7 104.39(7) . . ?
Br6 Cu2 Br7 109.74(6) . . ?
Br8 Cu3 Br9 107.77(8) . . ?
Br8 Cu3 Br9' 128.33(9) . . ?
Br8 Cu3 Br7 103.22(7) . . ?
Br9 Cu3 Br7 118.34(8) . . ?
Br9' Cu3 Br7 97.76(8) . . ?
Br8 Cu3 Br6 108.31(7) . . ?
Br9 Cu3 Br6 108.07(7) . . ?
Br9' Cu3 Br6 107.32(7) . . ?
Br7 Cu3 Br6 110.65(7) . . ?
C1 S1 C2 101.7(5) . . ?
C1 S1 C3 99.6(5) . . ?
C2 S1 C3 99.5(5) . . ?
S1 C1 H1A 109.2 . . ?
S1 C1 H1B 109.4 . . ?
H1A C1 H1B 109.4 . . ?
S1 C1 H1C 109.3 . . ?
H1A C1 H1C 109.8 . . ?
H1B C1 H1C 109.7 . . ?
S1 C2 H2A 109.3 . . ?
S1 C2 H2B 109.4 . . ?
H2A C2 H2B 109.5 . . ?
S1 C2 H2C 109.6 . . ?
H2A C2 H2C 109.4 . . ?
H2B C2 H2C 109.6 . . ?
S1 C3 H3A 109.3 . . ?
S1 C3 H3B 109.7 . . ?
H3A C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.4 . . ?
H3B C3 H3C 109.4 . . ?
C5 S2 C4 102.3(8) . . ?
C5 S2 C6 95.0(7) . 7_565 ?
C4 S2 C6 99.8(7) . 7_565 ?
C5 S2 C6 95.0(7) . . ?
C4 S2 C6 99.8(7) . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.1 . . ?
H4A C4 H4B 109.7 . . ?
S2 C4 H4C 109.1 . . ?
H4A C4 H4C 109.7 . . ?
H4B C4 H4C 109.6 . . ?
S2 C5 H5A 109.5 . . ?
S2 C5 H5B 109.0 . . ?
H5A C5 H5B 109.6 . . ?
S2 C5 H5C 109.0 . . ?
H5A C5 H5C 109.6 . . ?
H5B C5 H5C 110.1 . . ?
S2 C6 H6A 109.4 . . ?
S2 C6 H6B 109.2 . . ?
H6A C6 H6B 109.5 . . ?
S2 C6 H6C 109.8 . . ?
H6A C6 H6C 109.7 . . ?
H6B C6 H6C 109.2 . . ?
C7 S3 C7 100.1(16) . 7_575 ?
C7 S3 C8 101.4(10) . . ?
S3 C7 H7A 109.1 . . ?
S3 C7 H7B 108.2 . . ?
H7A C7 H7B 108.2 . . ?
S3 C7 H7C 109.7 . . ?
H7A C7 H7C 111.7 . . ?
H7B C7 H7C 109.9 . . ?
S3 C8 H8A 111.9 . . ?
S3 C8 H8B 105.4 . . ?
H8A C8 H8B 107.8 . . ?
S3 C8 H8C 111.3 . . ?
H8A C8 H8C 117.0 . . ?
H8B C8 H8C 102.3 . . ?
C11 S4 C9 105.4(13) . . ?
C11 S4 C10 100.9(13) . . ?
C9 S4 C10 95.4(14) . . ?
S4 C9 H9A 110.0 . . ?
S4 C9 H9B 108.7 . . ?
H9A C9 H9B 110.3 . . ?
S4 C9 H9C 108.4 . . ?
H9A C9 H9C 109.2 . . ?
H9B C9 H9C 110.2 . . ?
S4 C10 H10A 109.6 . . ?
S4 C10 H10B 108.9 . . ?
H10A C10 H10B 109.0 . . ?
S4 C10 H10C 109.9 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.9 . . ?
S4 C11 H11D 109.8 . . ?
S4 C11 H11A 108.8 . . ?
H11D C11 H11A 110.1 . . ?
S4 C11 H11B 109.2 . . ?
H11D C11 H11B 109.8 . . ?
H11A C11 H11B 109.2 . . ?

_refine_diff_density_max         1.587
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.248

_shelxl_version_number           2013-4



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

data_mo_cxy2086_0m
_database_code_depnum_ccdc_archive 'CCDC 2446620'
loop_
_audit_author_name
_audit_author_address
'Chang Xiaoyong'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-04-25 downloaded from the CCDC.
;
_audit_creation_date             2024-12-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        'trimethylsulfonium bromocuprate'
_chemical_formula_moiety         'Br3 Cu, 2(C3 H9 S)'
_chemical_formula_sum            'C6 H18 Br3 Cu S2'
_chemical_formula_weight         457.59
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.3468(9)
_cell_length_b                   10.2589(6)
_cell_length_c                   12.0601(8)
_cell_angle_alpha                90
_cell_angle_beta                 124.698(2)
_cell_angle_gamma                90
_cell_volume                     1459.37(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6392
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.956
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1109 before and 0.0869 after correction.
The Ratio of minimum to maximum transmission is 0.6925.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12727
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.531
_diffrn_reflns_theta_min         2.631
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON II area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1841
_reflns_number_total             2236
_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 V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2014'
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       0.00115(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         2236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0213P)²+0.1065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0689
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_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
Br1 Br 0.000000 0.20118(3) 0.250000 0.01507(11) Uani 1 2 d S T P . .
Br2 Br -0.17560(2) 0.54520(3) 0.12456(3) 0.01438(9) Uani 1 1 d . . . . .
Cu1 Cu 0.000000 0.43489(5) 0.250000 0.01550(13) Uani 1 2 d S T P . .
S1 S 0.39784(6) 0.36241(7) 0.40952(7) 0.01447(15) Uani 1 1 d . . . . .
C1 C 0.5233(3) 0.2783(3) 0.4511(3) 0.0255(7) Uani 1 1 d . . . . .
H1A H 0.503399 0.212481 0.382077 0.038 Uiso 1 1 calc R U . . .
H1B H 0.558399 0.235689 0.539009 0.038 Uiso 1 1 calc R U . . .
H1C H 0.576841 0.340759 0.455088 0.038 Uiso 1 1 calc R U . . .
C2 C 0.3346(3) 0.4037(3) 0.2362(3) 0.0223(6) Uani 1 1 d . . . . .
H2A H 0.379388 0.472098 0.230550 0.034 Uiso 1 1 calc R U . . .
H2B H 0.257148 0.435165 0.196013 0.034 Uiso 1 1 calc R U . . .
H2C H 0.332605 0.326313 0.187213 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3089(2) 0.2299(3) 0.3898(3) 0.0152(5) Uani 1 1 d . . . . .
H3A H 0.304874 0.166186 0.326584 0.023 Uiso 1 1 calc R U . . .
H3B H 0.232681 0.262606 0.354479 0.023 Uiso 1 1 calc R U . . .
H3C H 0.340407 0.188111 0.477346 0.023 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
Br1 Cu1 2.3976(6) . ?
Br2 Cu1 2.3616(4) . ?
S1 C1 1.791(3) . ?
S1 C2 1.792(3) . ?
S1 C3 1.785(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 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
Br2 Cu1 Br1 118.635(12) . . ?
Br2 Cu1 Br1 118.634(12) 2 . ?
Br2 Cu1 Br2 122.73(2) 2 . ?
C1 S1 C2 101.62(15) . . ?
C3 S1 C1 101.45(14) . . ?
C3 S1 C2 100.09(14) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S1 C3 H3A 109.5 . . ?
S1 C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_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_mo_cxy2103_0ma
_database_code_depnum_ccdc_archive 'CCDC 2446619'
loop_
_audit_author_name
_audit_author_address
'Chang Xiaoyong'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-04-25 downloaded from the CCDC.
;
_audit_creation_date             2025-03-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7181)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'trimethylsulfonium iodocuprate'
_chemical_formula_moiety         'C3 H9 I3 Cu2 S'
_chemical_formula_sum            'C3 H9 I3 Cu2 S'
_chemical_formula_weight         1751.80
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        Pnma
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   17.7139(14)
_cell_length_b                   6.3941(6)
_cell_length_c                   29.860(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3382.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9039
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.207
_shelx_estimated_absorpt_T_min   0.145
_exptl_absorpt_coefficient_mu    12.107
_exptl_absorpt_correction_T_max  0.7218
_exptl_absorpt_correction_T_min  0.4301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1499 before and 0.1241 after correction.
The Ratio of minimum to maximum transmission is 0.5959.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1174
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            107527
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.431
_diffrn_reflns_theta_min         1.784
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON II area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3947
_reflns_number_total             4624
_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 V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT 2014'
_refine_diff_density_max         1.965
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.270
_refine_ls_extinction_coef       0.00037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4624
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.062
_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)+(0.0245P)²+28.8348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0792
_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. Restrained distances
 S3-C10 \\sim S3-C7 \\sim S4-C10A \\sim S4-C8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S3 \\sim C7 \\sim C10 \\sim S4 \\sim C8 \\sim C9 \\sim C10A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 2.5 within 2A
Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C10) = Uanis(C10A)
4. Others
 Fixed Sof: I8(0.5) I9(0.25) I10(0.25) H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5)
 H2A(0.5) H2B(0.5) H2C(0.5) H3A(0.5) H3B(0.5) H3C(0.5) S2(0.5) S3(0.25) C7(0.5)
 H7A(0.5) H7B(0.5) H7C(0.5) C10(0.25) H10D(0.25) H10E(0.25) H10F(0.25) S4(0.25)
 C8(0.25) H8A(0.25) H8B(0.25) H8C(0.25) C9(0.25) H9A(0.25) H9B(0.25) H9C(0.25)
 C10A(0.25) H10A(0.25) H10B(0.25) H10C(0.25)
5.a Riding coordinates:
 C1(H1A,H1B,H1C), C10(H10D,H10E,H10F)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
5.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10A(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.09183(3) 0.750000 0.49649(2) 0.01689(11) Uani 1 2 d S T P . .
I2 I 0.09650(3) 1.250000 0.59041(2) 0.01834(12) Uani 1 2 d S T P . .
I3 I -0.07386(3) 0.750000 0.59882(2) 0.01802(12) Uani 1 2 d S T P . .
Cu1 Cu 0.00464(4) 0.99795(12) 0.54770(2) 0.02449(17) Uani 1 1 d . . . . .
I4 I 0.32054(3) 1.250000 0.65498(2) 0.02838(15) Uani 1 2 d S T P A .
I5 I 0.45480(3) 0.750000 0.60182(2) 0.02302(13) Uani 1 2 d S T P A .
I6 I 0.59913(3) 0.250000 0.56180(2) 0.01706(12) Uani 1 2 d S T P A .
I7 I 0.67931(3) 0.750000 0.65393(2) 0.03134(15) Uani 1 2 d S T P A .
I8 I 0.54061(3) 1.21549(19) 0.69795(2) 0.0145(3) Uani 0.5 1 d . . P A -1
I9 I 0.42961(6) 0.750000 0.74794(3) 0.0166(2) Uani 0.5 2 d S T P A 1
I10 I 0.37519(6) 0.750000 0.73881(3) 0.01577(19) Uani 0.5 2 d S T P A 2
Cu2 Cu 0.42842(5) 0.98313(12) 0.67458(2) 0.02833(18) Uani 1 1 d . . . . .
Cu3 Cu 0.57027(4) 0.50666(14) 0.62818(3) 0.03018(19) Uani 1 1 d . . . . .
S1 S 0.29472(12) 1.250000 0.52955(8) 0.0321(5) Uani 1 2 d S T P . .
C1 C 0.2610(7) 1.250000 0.4726(4) 0.068(4) Uani 1 2 d S T P . .
H1A H 0.271476 1.385967 0.458782 0.102 Uiso 0.5 1 d R U P B -1
H1B H 0.206421 1.224384 0.472412 0.102 Uiso 0.5 1 d R U P B -1
H1C H 0.286577 1.139649 0.455618 0.102 Uiso 0.5 1 d R U P B -1
C2 C 0.2783(7) 1.004(2) 0.5399(4) 0.027(3) Uani 0.5 1 d . . P . .
H2A H 0.298612 0.918262 0.515549 0.041 Uiso 0.5 1 calc R U P . .
H2B H 0.223746 0.981267 0.542341 0.041 Uiso 0.5 1 calc R U P . .
H2C H 0.302687 0.964622 0.568160 0.041 Uiso 0.5 1 calc R U P . .
C3 C 0.3947(5) 1.250000 0.5218(3) 0.031(2) Uani 1 2 d S T P . .
H3A H 0.419485 1.289485 0.549956 0.046 Uiso 0.5 1 calc R U P C -1
H3B H 0.408208 1.350636 0.498418 0.046 Uiso 0.5 1 calc R U P C -1
H3C H 0.411386 1.109879 0.512941 0.046 Uiso 0.5 1 calc R U P C -1
S2 S 0.33417(13) 1.1193(4) 0.82800(8) 0.0140(5) Uani 0.5 1 d . . P . .
C4 C 0.4236(4) 1.250000 0.8201(3) 0.0215(17) Uani 1 2 d S T P . .
H4A H 0.460010 1.249997 0.845258 0.026 Uiso 1 2 calc R U P . .
H4B H 0.446124 1.250003 0.789795 0.026 Uiso 1 2 calc R U P . .
C5 C 0.3021(4) 1.250000 0.8789(2) 0.0190(16) Uani 1 2 d S T P . .
H5A H 0.247361 1.250004 0.885643 0.023 Uiso 1 2 calc R U P . .
H5B H 0.335928 1.249996 0.905289 0.023 Uiso 1 2 calc R U P . .
C6 C 0.2770(5) 1.250000 0.7879(3) 0.0231(17) Uani 1 2 d S T P . .
H6A H 0.221681 1.250002 0.792403 0.028 Uiso 1 2 calc R U P . .
H6B H 0.293854 1.250000 0.756252 0.028 Uiso 1 2 calc R U P . .
S3 S 0.1223(2) 0.750000 0.67271(14) 0.0226(8) Uani 0.5 2 d DS TU P D 1
C7 C 0.1413(8) 0.9667(19) 0.7090(4) 0.032(3) Uani 0.5 1 d D U P D 1
H7A H 0.190070 0.945776 0.723838 0.048 Uiso 0.5 1 calc R U P D 1
H7B H 0.101395 0.976987 0.731612 0.048 Uiso 0.5 1 calc R U P D 1
H7C H 0.142853 1.095995 0.691387 0.048 Uiso 0.5 1 calc R U P D 1
C10 C 0.2045(9) 0.750000 0.6384(6) 0.024(4) Uani 0.5 2 d DS TU P D 1
H10D H 0.205171 0.876738 0.619931 0.036 Uiso 0.25 1 d R U P D 1
H10E H 0.203998 0.626519 0.618944 0.036 Uiso 0.25 1 d R U P D 1
H10F H 0.249637 0.750000 0.657370 0.036 Uiso 0.5 2 d R U P D 1
S4 S 0.1466(3) 0.8720(10) 0.6868(2) 0.0228(11) Uani 0.25 1 d D U P E -2
C8 C 0.0708(13) 0.699(5) 0.7017(10) 0.048(9) Uani 0.25 1 d D U P E -2
H8A H 0.091612 0.571216 0.715008 0.073 Uiso 0.25 1 calc R U P E -2
H8B H 0.041944 0.662811 0.674765 0.073 Uiso 0.25 1 calc R U P E -2
H8C H 0.037600 0.768051 0.723323 0.073 Uiso 0.25 1 calc R U P E -2
C9 C 0.2188(11) 0.778(7) 0.7219(7) 0.024(8) Uani 0.25 1 d . U P E -2
H9A H 0.205316 0.803840 0.753251 0.036 Uiso 0.25 1 calc R U P E -2
H9B H 0.266112 0.850595 0.714893 0.036 Uiso 0.25 1 calc R U P E -2
H9C H 0.225300 0.627545 0.717103 0.036 Uiso 0.25 1 calc R U P E -2
C10A C 0.1720(11) 0.769(8) 0.6333(6) 0.024(4) Uani 0.25 1 d D U P E -2
H10A H 0.202833 0.871822 0.617217 0.036 Uiso 0.25 1 calc R U P E -2
H10B H 0.126181 0.739463 0.616058 0.036 Uiso 0.25 1 calc R U P E -2
H10C H 0.200912 0.639882 0.637324 0.036 Uiso 0.25 1 calc R U P E -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6902(8) . ?
I1 Cu1 2.6942(9) 3_546 ?
I1 Cu1 2.6903(8) 7_575 ?
I1 Cu1 2.6942(8) 5_576 ?
I2 Cu1 2.6214(8) 7_585 ?
I2 Cu1 2.6214(8) . ?
I3 Cu1 2.6033(8) 7_575 ?
I3 Cu1 2.6033(8) . ?
Cu1 Cu1 2.8534(14) 5_576 ?
I4 Cu2 2.6279(9) . ?
I4 Cu2 2.6279(9) 7_585 ?
I5 Cu2 2.6759(9) . ?
I5 Cu2 2.6759(9) 7_575 ?
I5 Cu3 2.6878(10) 7_575 ?
I5 Cu3 2.6878(10) . ?
I6 Cu3 2.6236(9) 7_565 ?
I6 Cu3 2.6236(9) . ?
I7 Cu3 2.5967(9) . ?
I7 Cu3 2.5967(9) 7_575 ?
I8 Cu2 2.5777(12) . ?
I9 Cu2 2.6498(11) 7_575 ?
I9 Cu2 2.6498(11) . ?
I10 Cu2 2.6058(11) . ?
I10 Cu2 2.6058(11) 7_575 ?
Cu2 Cu2 2.9813(16) 7_575 ?
Cu2 Cu3 2.8701(11) 7_575 ?
S1 C1 1.803(11) . ?
S1 C2 1.629(13) . ?
S1 C2 1.629(13) 7_585 ?
S1 C3 1.787(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
S2 S2 1.672(5) 7_585 ?
S2 C4 1.806(7) . ?
S2 C5 1.825(7) . ?
S2 C6 1.777(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
S3 C7 1.791(12) 7_575 ?
S3 C7 1.791(12) . ?
S3 C10 1.781(15) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9798 . ?
S4 C8 1.795(16) . ?
S4 C9 1.76(2) . ?
S4 C10A 1.786(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 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 Cu1 72.22(3) . 7_575 ?
Cu1 I1 Cu1 105.47(2) . 3_546 ?
Cu1 I1 Cu1 105.47(2) 7_575 5_576 ?
Cu1 I1 Cu1 64.00(3) . 5_576 ?
Cu1 I1 Cu1 64.00(3) 7_575 3_546 ?
Cu1 I1 Cu1 73.48(3) 3_546 5_576 ?
Cu1 I2 Cu1 75.87(4) 7_585 . ?
Cu1 I3 Cu1 75.03(4) 7_575 . ?
I1 Cu1 I1 116.00(3) . 5_576 ?
I1 Cu1 Cu1 57.93(3) 5_576 5_576 ?
I1 Cu1 Cu1 58.07(3) . 5_576 ?
I2 Cu1 I1 105.32(3) . 5_576 ?
I2 Cu1 I1 106.41(3) . . ?
I2 Cu1 Cu1 121.05(4) . 5_576 ?
I3 Cu1 I1 106.32(3) . . ?
I3 Cu1 I1 108.22(3) . 5_576 ?
I3 Cu1 I2 114.88(3) . . ?
I3 Cu1 Cu1 124.07(4) . 5_576 ?
Cu2 I4 Cu2 80.98(4) 7_585 . ?
Cu2 I5 Cu2 67.71(4) 7_575 . ?
Cu2 I5 Cu3 64.70(3) 7_575 . ?
Cu2 I5 Cu3 64.70(3) . 7_575 ?
Cu2 I5 Cu3 102.57(3) 7_575 7_575 ?
Cu2 I5 Cu3 102.57(3) . . ?
Cu3 I5 Cu3 70.74(4) 7_575 . ?
Cu3 I6 Cu3 77.44(4) 7_565 . ?
Cu3 I7 Cu3 73.62(4) . 7_575 ?
Cu2 I9 Cu2 68.46(4) . 7_575 ?
Cu2 I10 Cu2 69.79(4) . 7_575 ?
I4 Cu2 I5 107.93(3) . . ?
I4 Cu2 I9 123.72(4) . . ?
I4 Cu2 Cu2 130.49(2) . 7_575 ?
I4 Cu2 Cu3 120.96(3) . 7_575 ?
I5 Cu2 Cu2 56.146(18) . 7_575 ?
I5 Cu2 Cu3 57.85(3) . 7_575 ?
I8 Cu2 I4 104.28(4) . . ?
I8 Cu2 I5 113.97(3) . . ?
I8 Cu2 I9 95.40(4) . . ?
I8 Cu2 Cu2 125.20(3) . 7_575 ?
I8 Cu2 Cu3 56.12(3) . 7_575 ?
I9 Cu2 I5 110.88(3) . . ?
I9 Cu2 Cu2 55.77(2) . 7_575 ?
I9 Cu2 Cu3 113.88(4) . 7_575 ?
I10 Cu2 I4 105.80(3) . . ?
I10 Cu2 I5 110.01(3) . . ?
Cu3 Cu2 Cu2 91.30(2) 7_575 7_575 ?
I5 Cu3 Cu2 57.45(2) . 7_575 ?
I6 Cu3 I5 106.81(3) . . ?
I6 Cu3 Cu2 123.33(3) . 7_575 ?
I7 Cu3 I5 107.81(3) . . ?
I7 Cu3 I6 116.97(3) . . ?
I7 Cu3 Cu2 119.65(4) . 7_575 ?
C2 S1 C1 96.9(4) 7_585 . ?
C2 S1 C1 96.9(4) . . ?
C2 S1 C2 149.8(8) 7_585 . ?
C2 S1 C3 101.6(4) 7_585 . ?
C2 S1 C3 101.6(4) . . ?
C3 S1 C1 102.0(5) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.4 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S1 C3 H3A 109.5 . . ?
S1 C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S2 S2 C4 62.43(14) 7_585 . ?
S2 S2 C5 62.75(13) 7_585 . ?
S2 S2 C6 61.95(14) 7_585 . ?
C4 S2 C5 99.8(3) . . ?
C6 S2 C4 101.2(3) . . ?
C6 S2 C5 99.7(3) . . ?
S2 C4 S2 55.1(3) 7_585 . ?
S2 C4 H4A 118.2 . . ?
S2 C4 H4A 118.2 7_585 . ?
S2 C4 H4B 118.2 . . ?
S2 C4 H4B 118.2 7_585 . ?
H4A C4 H4B 115.5 . . ?
S2 C5 S2 54.5(3) 7_585 . ?
S2 C5 H5A 118.3 7_585 . ?
S2 C5 H5A 118.3 . . ?
S2 C5 H5B 118.3 7_585 . ?
S2 C5 H5B 118.3 . . ?
H5A C5 H5B 115.5 . . ?
S2 C6 S2 56.1(3) . 7_585 ?
S2 C6 H6A 118.2 7_585 . ?
S2 C6 H6A 118.2 . . ?
S2 C6 H6B 118.2 7_585 . ?
S2 C6 H6B 118.2 . . ?
H6A C6 H6B 115.4 . . ?
C7 S3 C7 101.4(9) 7_575 . ?
C10 S3 C7 101.2(6) . 7_575 ?
C10 S3 C7 101.2(6) . . ?
S3 C7 H7A 109.5 . . ?
S3 C7 H7B 109.5 . . ?
S3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S3 C10 H10D 109.5 . . ?
S3 C10 H10E 109.5 . . ?
S3 C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 108.4 . . ?
H10E C10 H10F 110.5 . . ?
C9 S4 C8 100.8(15) . . ?
C9 S4 C10A 102.9(14) . . ?
C10A S4 C8 100.5(16) . . ?
S4 C8 H8A 109.5 . . ?
S4 C8 H8B 109.5 . . ?
S4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S4 C9 H9A 109.5 . . ?
S4 C9 H9B 109.5 . . ?
S4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S4 C10A H10A 109.5 . . ?
S4 C10A H10B 109.5 . . ?
S4 C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 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
C4 S2 C5 S2 51.9(3) . . . 7_585 ?
C4 S2 C6 S2 -50.2(3) . . . 7_585 ?
C5 S2 C4 S2 -52.1(3) . . . 7_585 ?
C5 S2 C6 S2 51.8(3) . . . 7_585 ?
C6 S2 C4 S2 49.9(3) . . . 7_585 ?
C6 S2 C5 S2 -51.3(3) . . . 7_585 ?

_olex2_submission_special_instructions 'No special instructions were received'
