# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2016

####################################################################### 
# 
# 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_b0264_0m
_audit_block_doi                 10.5517/ccdc.csd.cc1lyg66
_database_code_depnum_ccdc_archive 'CCDC 1488068'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6CP04728A 2016
_audit_update_record             
;
2016-06-28 deposited with the CCDC.
2017-11-13 downloaded from the CCDC.
;
_audit_creation_date             2016-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H36 Br4 Cu4 S4'
_chemical_formula_sum            'C16 H36 Br4 Cu4 S4'
_chemical_formula_weight         930.49
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.0497(5)
_cell_length_b                   6.8656(4)
_cell_length_c                   10.9978(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.868(2)
_cell_angle_gamma                90
_cell_volume                     646.59(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.752
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1471 before and 0.0510 after correction. The Ratio of minimum to maximum transmission is 0.6927. 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    2.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17487
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.993
_diffrn_reflns_theta_min         3.536
_diffrn_ambient_temperature      123.01
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CMOS PHOTON100 area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS 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_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1470
_reflns_number_total             1545
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0056(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0145
_refine_ls_restrained_S_all      1.076
_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)+(0.0131P)²+0.4862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0333
_refine_ls_wR_factor_ref         0.0337
_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), C3(H3A,H3B), C4(H4A,H4B)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.63532(2) 0.35439(2) 0.44731(2) 0.00954(6) Uani 1 1 d . . . . .
Cu1 Cu 0.36073(2) 0.46082(3) 0.35173(2) 0.00872(7) Uani 1 1 d . . . . .
S1 S 0.17099(4) 0.22135(5) 0.29311(4) 0.00560(9) Uani 1 1 d . . . . .
C1 C -0.0388(2) 0.5128(2) 0.30892(16) 0.0116(3) Uani 1 1 d . . . . .
H1A H -0.1336 0.5852 0.2626 0.017 Uiso 1 1 calc GR . . . .
H1B H 0.0505 0.6020 0.3343 0.017 Uiso 1 1 calc GR . . . .
H1C H -0.0516 0.4529 0.3858 0.017 Uiso 1 1 calc GR . . . .
C2 C -0.01041(19) 0.3551(2) 0.22240(15) 0.0083(3) Uani 1 1 d . . . . .
H2A H -0.0088 0.4156 0.1411 0.010 Uiso 1 1 calc R . . . .
H2B H -0.0986 0.2620 0.2011 0.010 Uiso 1 1 calc R . . . .
C3 C 0.15258(19) 0.1398(2) 0.44542(14) 0.0074(3) Uani 1 1 d . . . . .
H3A H 0.2402 0.0505 0.4872 0.009 Uiso 1 1 calc R . . . .
H3B H 0.1627 0.2543 0.5023 0.009 Uiso 1 1 calc R . . . .
C4 C -0.00031(19) 0.0362(2) 0.43398(15) 0.0084(3) Uani 1 1 d . . . . .
H4A H -0.0143 -0.0756 0.3745 0.010 Uiso 1 1 calc R . . . .
H4B H -0.0888 0.1270 0.3982 0.010 Uiso 1 1 calc R . . . .


_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 2.4748(3) . ?
Br1 Cu1 2.5385(3) 3_666 ?
Cu1 Br1 2.5385(3) 3_666 ?
Cu1 S1 2.3133(4) . ?
Cu1 S1 2.3501(4) 2 ?
S1 Cu1 2.3501(4) 2_545 ?
S1 C2 1.8213(16) . ?
S1 C3 1.8243(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.517(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.524(2) . ?
C4 C4 1.533(3) 3_556 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Br1 Cu1 87.235(8) . 3_666 ?
Br1 Cu1 Br1 92.765(9) . 3_666 ?
S1 Cu1 Br1 113.456(13) . 3_666 ?
S1 Cu1 Br1 117.477(13) . . ?
S1 Cu1 Br1 100.018(13) 2 3_666 ?
S1 Cu1 Br1 113.478(13) 2 . ?
S1 Cu1 S1 115.791(10) . 2 ?
Cu1 S1 Cu1 130.301(17) . 2_545 ?
C2 S1 Cu1 104.24(5) . . ?
C2 S1 Cu1 101.46(5) . 2_545 ?
C2 S1 C3 102.09(7) . . ?
C3 S1 Cu1 104.02(5) . . ?
C3 S1 Cu1 111.18(5) . 2_545 ?
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 . . ?
S1 C2 H2A 108.8 . . ?
S1 C2 H2B 108.8 . . ?
C1 C2 S1 113.84(11) . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
S1 C3 H3A 108.6 . . ?
S1 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 S1 114.67(11) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C3 C4 C4 110.36(16) . 3_556 ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C4 C4 H4A 109.6 3_556 . ?
C4 C4 H4B 109.6 3_556 . ?
H4A C4 H4B 108.1 . . ?

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
Cu1 S1 C2 C1 -54.06(12) . . . . ?
Cu1 S1 C2 C1 168.86(11) 2_545 . . . ?
Cu1 S1 C3 C4 -56.27(12) 2_545 . . . ?
Cu1 S1 C3 C4 159.46(10) . . . . ?
S1 C3 C4 C4 176.76(14) . . . 3_556 ?
C2 S1 C3 C4 51.24(13) . . . . ?
C3 S1 C2 C1 54.00(13) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method Acetonitrile
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_cu_harvey_ab_2884_0m
_audit_block_doi                 10.5517/ccdc.csd.cc1q0h5d
_database_code_depnum_ccdc_archive 'CCDC 1579393'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6CP04728A 2016
_audit_update_record             
;
2017-10-11 deposited with the CCDC.
2017-11-13 downloaded from the CCDC.
;

_audit_creation_date             2016-05-27T10:27:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C4 H9 Br1 Cu1 S1'
_chemical_formula_sum            'C4 H9 Br Cu S'
_chemical_formula_weight         232.62
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.0604(9)
_cell_length_b                   6.9028(7)
_cell_length_c                   11.0330(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.698(4)
_cell_angle_gamma                90
_cell_volume                     653.61(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4113
_cell_measurement_theta_min      4.2304
_cell_measurement_theta_max      70.741
_cell_measurement_wavelength     1.54186

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    2.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             452
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    13.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.372
_exptl_absorpt_correction_T_max  0.753

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_ub_11      -0.106096
_diffrn_orient_matrix_ub_12      0.58591E-1
_diffrn_orient_matrix_ub_13      -0.201647E-1
_diffrn_orient_matrix_ub_21      -0.466224E-1
_diffrn_orient_matrix_ub_22      -0.132448
_diffrn_orient_matrix_ub_23      -0.652251E-2
_diffrn_orient_matrix_ub_31      0.12119E-1
_diffrn_orient_matrix_ub_32      0.34034E-2
_diffrn_orient_matrix_ub_33      0.933111E-1
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_number            6122
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         5.52
_diffrn_reflns_theta_max         71.14
_diffrn_reflns_theta_full        70
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.931
_reflns_number_total             1180
_reflns_number_gt                1050
_reflns_threshold_expression     >2σ(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.27B integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1539P)²+8.3248P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0058(12)
_refine_ls_number_reflns         1180
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.2358
_refine_ls_wR_factor_gt          0.2152
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.369
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.31

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.63507(12) 0.85359(16) 0.44778(10) 0.0355(6) Uani 1 1 d . . .
Cu1 Cu 0.36112(17) 0.9591(2) 0.35276(15) 0.0350(6) Uani 1 1 d . . .
S S 0.1712(3) 0.7187(3) 0.2938(2) 0.0243(7) Uani 1 1 d . . .
C3 C 0.1518(11) 0.6420(14) 0.4455(9) 0.028(2) Uani 1 1 d . . .
H3A H 0.2396 0.5597 0.4889 0.033 Uiso 1 1 calc R . .
H3B H 0.1569 0.7555 0.4984 0.033 Uiso 1 1 calc R . .
C4 C 0.0005(12) 0.5316(14) 0.4337(9) 0.028(2) Uani 1 1 d . . .
H4A H -0.0885 0.6144 0.3944 0.034 Uiso 1 1 calc R . .
H4B H -0.0073 0.4187 0.3797 0.034 Uiso 1 1 calc R . .
C1 C -0.0088(13) 0.8532(15) 0.2232(10) 0.034(2) Uani 1 1 d . . .
H1A H -0.0068 0.9097 0.1433 0.04 Uiso 1 1 calc R . .
H1B H -0.0954 0.7631 0.2033 0.04 Uiso 1 1 calc R . .
C2 C -0.0385(14) 1.0157(14) 0.3082(10) 0.035(2) Uani 1 1 d . . .
H2A H -0.0547 0.96 0.3826 0.053 Uiso 1 1 calc R . .
H2B H -0.1294 1.0877 0.2609 0.053 Uiso 1 1 calc R . .
H2C H 0.0499 1.1007 0.3339 0.053 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 2.4741(18) . ?
Br1 Cu1 2.5432(19) 3_676 ?
Cu1 S 2.328(3) . ?
Cu1 S 2.368(3) 2 ?
Cu1 Br1 2.5432(19) 3_676 ?
S C3 1.817(9) . ?
S C1 1.821(11) . ?
S Cu1 2.368(3) 2_545 ?
C3 C4 1.537(13) . ?
C4 C4 1.529(17) 3_566 ?
C1 C2 1.539(14) . ?

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 87.16(6) . 3_676 ?
S Cu1 S 115.47(7) . 2 ?
S Cu1 Br1 117.38(9) . . ?
S Cu1 Br1 113.56(8) 2 . ?
S Cu1 Br1 114.09(8) . 3_676 ?
S Cu1 Br1 99.80(8) 2 3_676 ?
Br1 Cu1 Br1 92.84(6) . 3_676 ?
C3 S C1 101.8(5) . . ?
C3 S Cu1 103.4(3) . . ?
C1 S Cu1 103.7(4) . . ?
C3 S Cu1 112.4(3) . 2_545 ?
C1 S Cu1 101.3(3) . 2_545 ?
Cu1 S Cu1 130.46(9) . 2_545 ?
C4 C3 S 114.5(7) . . ?
C4 C4 C3 109.8(10) 3_566 . ?
C2 C1 S 114.8(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 Br1 Cu1 S -119.07(10) 3_676 . . . ?
Cu1 Br1 Cu1 S 101.98(10) 3_676 . . 2 ?
Cu1 Br1 Cu1 Br1 0 3_676 . . 3_676 ?
S Cu1 S C3 -145.4(3) 2 . . . ?
Br1 Cu1 S C3 76.5(3) . . . . ?
Br1 Cu1 S C3 -30.6(3) 3_676 . . . ?
S Cu1 S C1 -39.4(4) 2 . . . ?
Br1 Cu1 S C1 -177.6(3) . . . . ?
Br1 Cu1 S C1 75.4(4) 3_676 . . . ?
S Cu1 S Cu1 78.80(18) 2 . . 2_545 ?
Br1 Cu1 S Cu1 -59.38(15) . . . 2_545 ?
Br1 Cu1 S Cu1 -166.40(11) 3_676 . . 2_545 ?
C1 S C3 C4 54.3(8) . . . . ?
Cu1 S C3 C4 161.6(6) . . . . ?
Cu1 S C3 C4 -53.4(8) 2_545 . . . ?
S C3 C4 C4 178.0(9) . . . 3_566 ?
C3 S C1 C2 54.1(8) . . . . ?
Cu1 S C1 C2 -53.0(8) . . . . ?
Cu1 S C1 C2 170.1(7) 2_545 . . . ?

# END of CIF
####################################################################### 
# 
# 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_b0223_0m
_audit_block_doi                 10.5517/ccdc.csd.cc1lyf54
_database_code_depnum_ccdc_archive 'CCDC 1488036'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6CP04728A 2016
_audit_update_record             
;
2016-06-28 deposited with the CCDC.
2017-11-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT987_mo_b0223_0m         
;
PROBLEM: The Flack x is &gt;&gt; 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: Did TWIN -1 0 0 0 -1 0 0 0 -1 2 refinement
;
# Added during the CSD deposition process: Tuesday 28 June 2016 11:41 AM
# end Validation Reply Form

_audit_creation_date             2016-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C16 H36 Cu4 I4 S4)'
_chemical_formula_sum            'C8 H18 Cu2 I2 S2'
_chemical_formula_weight         559.22
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   11.8564(11)
_cell_length_b                   11.8564(11)
_cell_length_c                   21.415(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3010.4(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9558
_cell_measurement_temperature    105
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.172
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1244 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.7353.
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    2.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.099
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            135148
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.609
_diffrn_ambient_temperature      104.94
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CMOS PHOTON100 area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS 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_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7084
_reflns_number_total             7273
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         7273
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.093
_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)+(0.0229P)²+8.2891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0533
_refine_special_details          
'Refined as a 2-component perfect inversion twin., Twin'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3A) = Uanis(C3B)
Uanis(C4A) = Uanis(C4B)
Uanis(C5B) = Uanis(C5A)
Uanis(C6B) = Uanis(C6A)
3. Others
 Sof(S2B)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(C5B)=
 Sof(H5BA)=Sof(H5BB)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(H7BC)=Sof(H7BD)=1-FVAR(1)
 Sof(S2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=
 Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H7AA)=Sof(H7AB)=FVAR(1)
 Fixed Sof: C15A(0.4) H15A(0.4) H15B(0.4) C15B(0.6) H15C(0.6) H15D(0.6)
 C16A(0.4) H16A(0.4) H16B(0.4) H16C(0.4) C16B(0.6) H16D(0.6) H16E(0.6) H16F(0.6)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3A(H3AA,H3AB), C3B(H3BA,H3BB), C4A(H4AA,H4AB), C4B(H4BA,H4BB),
 C5A(H5AA,H5AB), C5B(H5BA,H5BB), C6A(H6AA,H6AB), C6B(H6BA,H6BB), C7(H7AA,H7AB),
 C7(H7BC,H7BD), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15A(H15A,H15B), C15B(H15C,H15D)
4.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C4AA(H4AC,H4AD,H4AE), C16A(H16A,H16B,H16C),
 C16B(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.06126(4) 0.34207(3) 0.29909(2) 0.01988(9) Uani 1 1 d . . . . .
I2 I 0.19617(4) -0.40492(4) 0.43710(2) 0.02292(10) Uani 1 1 d . . . . .
Cu1 Cu 0.05860(7) 0.41970(8) 0.41578(4) 0.02316(18) Uani 1 1 d . . . . .
Cu2 Cu -0.02163(7) -0.36220(7) 0.41793(4) 0.02197(18) Uani 1 1 d . . . . .
S1 S 0.12554(18) 0.27730(15) 0.47984(9) 0.0288(4) Uani 1 1 d . . . . .
S2A S -0.0993(3) -0.2207(2) 0.47966(14) 0.0208(6) Uani 0.734(8) 1 d . . P A 1
S2B S -0.0525(10) -0.1989(8) 0.4695(4) 0.0258(19) Uani 0.266(8) 1 d . . P A 2
C1 C 0.1653(8) 0.2590(8) 0.6085(4) 0.040(2) Uani 1 1 d . . . . .
H1A H 0.1398 0.1810 0.6030 0.060 Uiso 1 1 calc GR . . . .
H1B H 0.1418 0.2863 0.6497 0.060 Uiso 1 1 calc GR . . . .
H1C H 0.2477 0.2621 0.6053 0.060 Uiso 1 1 calc GR . . . .
C2 C 0.1129(7) 0.3335(6) 0.5578(3) 0.0280(15) Uani 1 1 d . . . . .
H2A H 0.1495 0.4085 0.5590 0.034 Uiso 1 1 calc R . . . .
H2B H 0.0319 0.3444 0.5673 0.034 Uiso 1 1 calc R . . . .
C3A C 0.0344(9) 0.1593(8) 0.4819(5) 0.027(2) Uani 0.734(8) 1 d . . P A 1
H3AA H 0.0401 0.1222 0.5232 0.032 Uiso 0.734(8) 1 calc R . P A 1
H3AB H -0.0444 0.1848 0.4762 0.032 Uiso 0.734(8) 1 calc R . P A 1
C3B C -0.024(3) 0.194(2) 0.4853(14) 0.027(2) Uani 0.266(8) 1 d . . P A 2
H3BA H -0.0443 0.1832 0.5297 0.032 Uiso 0.266(8) 1 calc R . P A 2
H3BB H -0.0836 0.2402 0.4654 0.032 Uiso 0.266(8) 1 calc R . P A 2
C4A C 0.0638(9) 0.0752(8) 0.4313(5) 0.0271(19) Uani 0.734(8) 1 d . . P A 1
H4AA H 0.1423 0.0492 0.4377 0.033 Uiso 0.734(8) 1 calc R . P A 1
H4AB H 0.0606 0.1137 0.3903 0.033 Uiso 0.734(8) 1 calc R . P A 1
C4B C -0.016(2) 0.079(2) 0.4526(14) 0.0271(19) Uani 0.266(8) 1 d . . P A 2
H4BA H -0.0917 0.0439 0.4516 0.033 Uiso 0.266(8) 1 calc R . P A 2
H4BB H 0.0093 0.0902 0.4090 0.033 Uiso 0.266(8) 1 calc R . P A 2
C5A C -0.0151(9) -0.0290(8) 0.4295(6) 0.032(2) Uani 0.734(8) 1 d . . P A 1
H5AA H -0.0943 -0.0030 0.4269 0.039 Uiso 0.734(8) 1 calc R . P A 1
H5AB H 0.0013 -0.0734 0.3914 0.039 Uiso 0.734(8) 1 calc R . P A 1
C5B C 0.065(3) 0.003(2) 0.4859(16) 0.032(2) Uani 0.266(8) 1 d . . P A 2
H5BA H 0.0445 0.0029 0.5308 0.039 Uiso 0.266(8) 1 calc R . P A 2
H5BB H 0.1410 0.0362 0.4823 0.039 Uiso 0.266(8) 1 calc R . P A 2
C6A C -0.0019(9) -0.1046(8) 0.4863(5) 0.0266(19) Uani 0.734(8) 1 d . . P A 1
H6AA H -0.0178 -0.0612 0.5248 0.032 Uiso 0.734(8) 1 calc R . P A 1
H6AB H 0.0763 -0.1334 0.4887 0.032 Uiso 0.734(8) 1 calc R . P A 1
C6B C 0.071(2) -0.119(2) 0.4640(14) 0.0266(19) Uani 0.266(8) 1 d . . P A 2
H6BA H 0.1302 -0.1577 0.4886 0.032 Uiso 0.266(8) 1 calc R . P A 2
H6BB H 0.0956 -0.1193 0.4199 0.032 Uiso 0.266(8) 1 calc R . P A 2
C7 C -0.1071(10) -0.2658(10) 0.5584(5) 0.060(3) Uani 1 1 d . . . . .
H7AA H -0.1292 -0.2003 0.5844 0.072 Uiso 0.734(8) 1 calc R . P A 1
H7AB H -0.1684 -0.3223 0.5617 0.072 Uiso 0.734(8) 1 calc R . P A 1
H7BC H -0.1373 -0.2052 0.5855 0.072 Uiso 0.266(8) 1 calc R . P A 2
H7BD H -0.1661 -0.3240 0.5527 0.072 Uiso 0.266(8) 1 calc R . P A 2
C8 C -0.0037(10) -0.3155(9) 0.5857(5) 0.051(2) Uani 1 1 d . . . . .
H8A H 0.0103 -0.3894 0.5667 0.077 Uiso 1 1 calc GR . . . .
H8B H -0.0135 -0.3244 0.6309 0.077 Uiso 1 1 calc GR . . . .
H8C H 0.0605 -0.2656 0.5775 0.077 Uiso 1 1 calc GR . . . .
I3 I -0.15543(4) 0.46580(4) 0.45069(2) 0.02458(10) Uani 1 1 d . . . . .
I4 I -1.04964(3) 0.70893(3) 0.29896(2) 0.01876(9) Uani 1 1 d . . . . .
Cu3 Cu -0.09843(7) 0.49071(7) 0.33163(4) 0.01874(16) Uani 1 1 d . . . . .
Cu4 Cu -0.88820(7) 0.56213(7) 0.32029(4) 0.02027(17) Uani 1 1 d . . . . .
S3 S -0.25402(14) 0.45054(14) 0.27173(8) 0.0208(3) Uani 1 1 d . . . . .
S4 S -0.73154(15) 0.60230(18) 0.26196(9) 0.0292(4) Uani 1 1 d . . . . .
C4AA C -0.2824(8) 0.4179(8) 0.1433(4) 0.0384(19) Uani 1 1 d . . . . .
H4AC H -0.2449 0.4126 0.1026 0.058 Uiso 1 1 calc GR . . . .
H4AD H -0.3375 0.4796 0.1424 0.058 Uiso 1 1 calc GR . . . .
H4AE H -0.3212 0.3468 0.1524 0.058 Uiso 1 1 calc GR . . . .
C10 C -0.1946(6) 0.4410(7) 0.1940(4) 0.0311(16) Uani 1 1 d . . . . .
H10A H -0.1555 0.5126 0.1842 0.037 Uiso 1 1 calc R . . . .
H10B H -0.1377 0.3800 0.1933 0.037 Uiso 1 1 calc R . . . .
C11 C -0.3351(6) 0.5820(6) 0.2682(4) 0.0297(17) Uani 1 1 d . . . . .
H11A H -0.2967 0.6404 0.2935 0.036 Uiso 1 1 calc R . . . .
H11B H -0.3382 0.6089 0.2245 0.036 Uiso 1 1 calc R . . . .
C12 C -0.4545(6) 0.5651(6) 0.2926(3) 0.0213(13) Uani 1 1 d . . . . .
H12A H -0.4506 0.5318 0.3349 0.026 Uiso 1 1 calc R . . . .
H12B H -0.4916 0.6396 0.2963 0.026 Uiso 1 1 calc R . . . .
C13 C -0.5255(6) 0.4904(8) 0.2518(5) 0.039(2) Uani 1 1 d . . . . .
H13A H -0.4905 0.4147 0.2498 0.047 Uiso 1 1 calc R . . . .
H13B H -0.5263 0.5217 0.2089 0.047 Uiso 1 1 calc R . . . .
C14 C -0.6456(7) 0.4785(7) 0.2744(5) 0.044(2) Uani 1 1 d . . . . .
H14A H -0.6445 0.4611 0.3196 0.053 Uiso 1 1 calc R . . . .
H14B H -0.6810 0.4138 0.2527 0.053 Uiso 1 1 calc R . . . .
C15A C -0.7628(16) 0.531(2) 0.1811(9) 0.033(4) Uani 0.4 1 d . . P B -1
H15A H -0.6917 0.5189 0.1578 0.039 Uiso 0.4 1 calc R . P B -1
H15B H -0.8007 0.4579 0.1870 0.039 Uiso 0.4 1 calc R . P B -1
C15B C -0.7607(11) 0.6267(13) 0.1809(6) 0.034(3) Uani 0.6 1 d . . P B 1
H15C H -0.8031 0.6982 0.1764 0.040 Uiso 0.6 1 calc R . P B 1
H15D H -0.6886 0.6348 0.1580 0.040 Uiso 0.6 1 calc R . P B 1
C16A C -0.840(2) 0.613(3) 0.1452(11) 0.050(6) Uani 0.4 1 d . . P B -1
H16A H -0.8667 0.5769 0.1068 0.075 Uiso 0.4 1 calc GR . P B -1
H16B H -0.7978 0.6816 0.1345 0.075 Uiso 0.4 1 calc GR . P B -1
H16C H -0.9048 0.6332 0.1713 0.075 Uiso 0.4 1 calc GR . P B -1
C16B C -0.8272(15) 0.5332(16) 0.1527(8) 0.043(4) Uani 0.6 1 d . . P B 1
H16D H -0.8385 0.5481 0.1081 0.065 Uiso 0.6 1 calc GR . P B 1
H16E H -0.9006 0.5280 0.1736 0.065 Uiso 0.6 1 calc GR . P B 1
H16F H -0.7863 0.4620 0.1579 0.065 Uiso 0.6 1 calc GR . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6633(10) . ?
I1 Cu3 2.6788(9) . ?
I1 Cu4 2.7153(10) 1_655 ?
I2 Cu1 2.6818(10) 1_545 ?
I2 Cu2 2.6633(10) . ?
I2 Cu4 2.7222(10) 1_645 ?
Cu1 I2 2.6818(10) 1_565 ?
Cu1 Cu2 2.7557(13) 1_565 ?
Cu1 S1 2.316(2) . ?
Cu1 I3 2.7014(10) . ?
Cu1 Cu3 2.7245(11) . ?
Cu1 Cu4 2.7260(12) 1_655 ?
Cu2 Cu1 2.7556(13) 1_545 ?
Cu2 S2A 2.326(3) . ?
Cu2 S2B 2.259(8) . ?
Cu2 I3 2.6773(10) 1_545 ?
Cu2 I4 2.7043(10) 1_645 ?
Cu2 Cu3 2.6993(11) 1_545 ?
Cu2 Cu4 2.7712(11) 1_645 ?
S1 C2 1.803(8) . ?
S1 C3A 1.769(10) . ?
S1 C3B 2.03(3) . ?
S2A C6A 1.803(10) . ?
S2A C7 1.773(11) . ?
S2B C6B 1.75(3) . ?
S2B C7 2.164(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.532(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.512(13) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.54(4) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.550(13) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.50(4) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.520(15) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.52(4) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7 H7AA 0.9900 . ?
C7 H7AB 0.9900 . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C7 C8 1.480(15) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
I3 Cu2 2.6773(10) 1_565 ?
I3 Cu3 2.6542(10) . ?
I4 Cu2 2.7043(10) 1_465 ?
I4 Cu3 2.7420(9) 1_455 ?
I4 Cu4 2.6271(10) . ?
Cu3 Cu2 2.6993(11) 1_565 ?
Cu3 I4 2.7420(9) 1_655 ?
Cu3 Cu4 2.6436(12) 1_655 ?
Cu3 S3 2.2968(18) . ?
Cu4 I1 2.7152(10) 1_455 ?
Cu4 I2 2.7222(10) 1_465 ?
Cu4 Cu1 2.7260(12) 1_455 ?
Cu4 Cu2 2.7712(11) 1_465 ?
Cu4 Cu3 2.6436(12) 1_455 ?
Cu4 S4 2.2885(19) . ?
S3 C10 1.812(8) . ?
S3 C11 1.833(7) . ?
S4 C14 1.806(9) . ?
S4 C15A 1.96(2) . ?
S4 C15B 1.794(14) . ?
C4AA H4AC 0.9800 . ?
C4AA H4AD 0.9800 . ?
C4AA H4AE 0.9800 . ?
C4AA C10 1.528(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.522(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.503(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.510(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C15B 1.13(3) . ?
C15A C16A 1.54(3) . ?
C15A C16B 0.98(2) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16A 1.22(3) . ?
C15B C16B 1.49(2) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16A C16B 0.97(3) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 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 Cu3 61.33(3) . . ?
Cu1 I1 Cu4 60.90(3) . 1_655 ?
Cu3 I1 Cu4 58.69(3) . 1_655 ?
Cu1 I2 Cu4 60.58(3) 1_545 1_645 ?
Cu2 I2 Cu1 62.07(3) . 1_545 ?
Cu2 I2 Cu4 61.93(2) . 1_645 ?
I1 Cu1 I2 114.87(3) . 1_565 ?
I1 Cu1 Cu2 110.12(3) . 1_565 ?
I1 Cu1 I3 109.92(3) . . ?
I1 Cu1 Cu3 59.62(3) . . ?
I1 Cu1 Cu4 60.49(3) . 1_655 ?
I2 Cu1 Cu2 58.64(3) 1_565 1_565 ?
I2 Cu1 I3 111.55(4) 1_565 . ?
I2 Cu1 Cu3 106.78(4) 1_565 . ?
I2 Cu1 Cu4 60.44(3) 1_565 1_655 ?
S1 Cu1 I1 107.45(6) . . ?
S1 Cu1 I2 104.83(6) . 1_565 ?
S1 Cu1 Cu2 142.43(6) . 1_565 ?
S1 Cu1 I3 107.79(6) . . ?
S1 Cu1 Cu3 148.36(7) . . ?
S1 Cu1 Cu4 144.76(6) . 1_655 ?
I3 Cu1 Cu2 58.75(3) . 1_565 ?
I3 Cu1 Cu3 58.57(3) . . ?
I3 Cu1 Cu4 107.43(4) . 1_655 ?
Cu3 Cu1 Cu2 59.01(3) . 1_565 ?
Cu3 Cu1 Cu4 58.03(3) . 1_655 ?
Cu4 Cu1 Cu2 60.73(3) 1_655 1_565 ?
I2 Cu2 Cu1 59.30(3) . 1_545 ?
I2 Cu2 I3 112.91(3) . 1_545 ?
I2 Cu2 I4 108.88(3) . 1_645 ?
I2 Cu2 Cu3 108.04(4) . 1_545 ?
I2 Cu2 Cu4 60.08(3) . 1_645 ?
Cu1 Cu2 Cu4 59.11(3) 1_545 1_645 ?
S2A Cu2 I2 115.70(9) . . ?
S2A Cu2 Cu1 145.39(9) . 1_545 ?
S2A Cu2 I3 99.54(11) . 1_545 ?
S2A Cu2 I4 105.18(8) . 1_645 ?
S2A Cu2 Cu3 136.18(10) . 1_545 ?
S2A Cu2 Cu4 152.67(11) . 1_645 ?
S2B Cu2 I2 104.2(3) . . ?
S2B Cu2 Cu1 150.3(2) . 1_545 ?
S2B Cu2 I3 115.4(3) . 1_545 ?
S2B Cu2 I4 100.0(2) . 1_645 ?
S2B Cu2 Cu3 146.5(3) . 1_545 ?
S2B Cu2 Cu4 137.6(3) . 1_645 ?
I3 Cu2 Cu1 59.61(3) 1_545 1_545 ?
I3 Cu2 I4 114.31(3) 1_545 1_645 ?
I3 Cu2 Cu3 59.16(3) 1_545 1_545 ?
I3 Cu2 Cu4 106.82(4) 1_545 1_645 ?
I4 Cu2 Cu1 108.62(3) 1_645 1_545 ?
I4 Cu2 Cu4 57.33(3) 1_645 1_645 ?
Cu3 Cu2 Cu1 59.92(3) 1_545 1_545 ?
Cu3 Cu2 I4 60.99(3) 1_545 1_645 ?
Cu3 Cu2 Cu4 57.78(3) 1_545 1_645 ?
C2 S1 Cu1 104.5(2) . . ?
C2 S1 C3B 93.1(9) . . ?
C3A S1 Cu1 112.5(4) . . ?
C3A S1 C2 102.7(4) . . ?
C3B S1 Cu1 95.1(9) . . ?
C6A S2A Cu2 110.0(4) . . ?
C7 S2A Cu2 110.1(4) . . ?
C7 S2A C6A 100.9(5) . . ?
C6B S2B Cu2 107.2(10) . . ?
C6B S2B C7 120.5(11) . . ?
C7 S2B Cu2 99.5(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 . . ?
S1 C2 H2A 108.7 . . ?
S1 C2 H2B 108.7 . . ?
C1 C2 S1 114.2(6) . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
S1 C3A H3AA 109.4 . . ?
S1 C3A H3AB 109.4 . . ?
H3AA C3A H3AB 108.0 . . ?
C4A C3A S1 111.3(7) . . ?
C4A C3A H3AA 109.4 . . ?
C4A C3A H3AB 109.4 . . ?
S1 C3B H3BA 109.5 . . ?
S1 C3B H3BB 109.5 . . ?
H3BA C3B H3BB 108.1 . . ?
C4B C3B S1 111(2) . . ?
C4B C3B H3BA 109.5 . . ?
C4B C3B H3BB 109.5 . . ?
C3A C4A H4AA 108.8 . . ?
C3A C4A H4AB 108.8 . . ?
C3A C4A C5A 113.8(9) . . ?
H4AA C4A H4AB 107.7 . . ?
C5A C4A H4AA 108.8 . . ?
C5A C4A H4AB 108.8 . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 108.0 . . ?
C5B C4B C3B 111(2) . . ?
C5B C4B H4BA 109.5 . . ?
C5B C4B H4BB 109.5 . . ?
C4A C5A H5AA 109.0 . . ?
C4A C5A H5AB 109.0 . . ?
H5AA C5A H5AB 107.8 . . ?
C6A C5A C4A 112.8(9) . . ?
C6A C5A H5AA 109.0 . . ?
C6A C5A H5AB 109.0 . . ?
C4B C5B H5BA 108.0 . . ?
C4B C5B H5BB 108.0 . . ?
C4B C5B C6B 117(2) . . ?
H5BA C5B H5BB 107.2 . . ?
C6B C5B H5BA 108.0 . . ?
C6B C5B H5BB 108.0 . . ?
S2A C6A H6AA 109.9 . . ?
S2A C6A H6AB 109.9 . . ?
C5A C6A S2A 108.7(7) . . ?
C5A C6A H6AA 109.9 . . ?
C5A C6A H6AB 109.9 . . ?
H6AA C6A H6AB 108.3 . . ?
S2B C6B H6BA 108.1 . . ?
S2B C6B H6BB 108.1 . . ?
C5B C6B S2B 117(2) . . ?
C5B C6B H6BA 108.1 . . ?
C5B C6B H6BB 108.1 . . ?
H6BA C6B H6BB 107.3 . . ?
S2A C7 H7AA 108.1 . . ?
S2A C7 H7AB 108.1 . . ?
S2B C7 H7BC 110.9 . . ?
S2B C7 H7BD 110.9 . . ?
H7AA C7 H7AB 107.3 . . ?
H7BC C7 H7BD 108.9 . . ?
C8 C7 S2A 116.9(8) . . ?
C8 C7 S2B 104.2(8) . . ?
C8 C7 H7AA 108.1 . . ?
C8 C7 H7AB 108.1 . . ?
C8 C7 H7BC 110.9 . . ?
C8 C7 H7BD 110.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Cu2 I3 Cu1 61.64(3) 1_565 . ?
Cu3 I3 Cu1 61.15(3) . . ?
Cu3 I3 Cu2 60.83(3) . 1_565 ?
Cu2 I4 Cu3 59.42(3) 1_465 1_455 ?
Cu4 I4 Cu2 62.62(3) . 1_465 ?
Cu4 I4 Cu3 58.95(3) . 1_455 ?
I1 Cu3 Cu1 59.06(3) . . ?
I1 Cu3 Cu2 111.39(4) . 1_565 ?
I1 Cu3 I4 113.91(3) . 1_655 ?
Cu1 Cu3 I4 108.43(4) . 1_655 ?
Cu2 Cu3 Cu1 61.07(3) 1_565 . ?
Cu2 Cu3 I4 59.60(3) 1_565 1_655 ?
I3 Cu3 I1 110.90(3) . . ?
I3 Cu3 Cu1 60.28(3) . . ?
I3 Cu3 Cu2 60.01(3) . 1_565 ?
I3 Cu3 I4 113.82(3) . 1_655 ?
Cu4 Cu3 I1 61.34(3) 1_655 . ?
Cu4 Cu3 Cu1 61.02(3) 1_655 . ?
Cu4 Cu3 Cu2 62.48(3) 1_655 1_565 ?
Cu4 Cu3 I3 111.34(3) 1_655 . ?
Cu4 Cu3 I4 58.36(3) 1_655 1_655 ?
S3 Cu3 I1 106.62(5) . . ?
S3 Cu3 Cu1 148.67(6) . . ?
S3 Cu3 Cu2 141.93(6) . 1_565 ?
S3 Cu3 I3 107.99(5) . . ?
S3 Cu3 I4 102.86(5) . 1_655 ?
S3 Cu3 Cu4 140.57(6) . 1_655 ?
I1 Cu4 I2 111.88(3) 1_455 1_465 ?
I1 Cu4 Cu1 58.61(3) 1_455 1_455 ?
I1 Cu4 Cu2 108.14(3) 1_455 1_465 ?
I2 Cu4 Cu1 58.97(3) 1_465 1_455 ?
I2 Cu4 Cu2 57.99(3) 1_465 1_465 ?
Cu1 Cu4 Cu2 60.16(3) 1_455 1_465 ?
I4 Cu4 I1 116.54(3) . 1_455 ?
I4 Cu4 I2 109.42(3) . 1_465 ?
I4 Cu4 Cu1 111.86(3) . 1_455 ?
I4 Cu4 Cu2 60.05(3) . 1_465 ?
I4 Cu4 Cu3 62.70(3) . 1_455 ?
Cu3 Cu4 I1 59.97(3) 1_455 1_455 ?
Cu3 Cu4 I2 107.94(3) 1_455 1_465 ?
Cu3 Cu4 Cu1 60.96(3) 1_455 1_455 ?
Cu3 Cu4 Cu2 59.75(3) 1_455 1_465 ?
S4 Cu4 I1 106.73(6) . 1_455 ?
S4 Cu4 I2 99.99(6) . 1_465 ?
S4 Cu4 Cu1 136.57(6) . 1_455 ?
S4 Cu4 Cu2 143.88(7) . 1_465 ?
S4 Cu4 I4 111.01(6) . . ?
S4 Cu4 Cu3 151.89(6) . 1_455 ?
C10 S3 Cu3 102.4(3) . . ?
C10 S3 C11 102.7(4) . . ?
C11 S3 Cu3 105.5(3) . . ?
C14 S4 Cu4 102.0(3) . . ?
C14 S4 C15A 83.6(8) . . ?
C15A S4 Cu4 103.9(5) . . ?
C15B S4 Cu4 113.9(4) . . ?
C15B S4 C14 112.5(6) . . ?
C15B S4 C15A 34.7(8) . . ?
H4AC C4AA H4AD 109.5 . . ?
H4AC C4AA H4AE 109.5 . . ?
H4AD C4AA H4AE 109.5 . . ?
C10 C4AA H4AC 109.5 . . ?
C10 C4AA H4AD 109.5 . . ?
C10 C4AA H4AE 109.5 . . ?
S3 C10 H10A 108.9 . . ?
S3 C10 H10B 108.9 . . ?
C4AA C10 S3 113.5(6) . . ?
C4AA C10 H10A 108.9 . . ?
C4AA C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
S3 C11 H11A 109.4 . . ?
S3 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 S3 111.2(5) . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 C11 113.5(6) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C12 C13 C14 113.4(7) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
S4 C14 H14A 108.7 . . ?
S4 C14 H14B 108.7 . . ?
C13 C14 S4 114.1(7) . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
S4 C15A H15A 110.4 . . ?
S4 C15A H15B 110.4 . . ?
H15A C15A H15B 108.6 . . ?
C15B C15A S4 64.6(12) . . ?
C15B C15A H15A 97.4 . . ?
C15B C15A H15B 153.1 . . ?
C15B C15A C16A 51.8(16) . . ?
C16A C15A S4 106.5(15) . . ?
C16A C15A H15A 110.4 . . ?
C16A C15A H15B 110.4 . . ?
C16B C15A S4 133.5(19) . . ?
C16B C15A H15A 110.8 . . ?
C16B C15A H15B 75.1 . . ?
C16B C15A C15B 90(2) . . ?
C16B C15A C16A 37.8(17) . . ?
S4 C15B H15C 109.2 . . ?
S4 C15B H15D 109.2 . . ?
C15A C15B S4 80.8(13) . . ?
C15A C15B H15C 147.7 . . ?
C15A C15B H15D 96.8 . . ?
C15A C15B C16A 82(2) . . ?
C15A C15B C16B 41.0(13) . . ?
H15C C15B H15D 107.9 . . ?
C16A C15B S4 137.1(17) . . ?
C16A C15B H15C 70.2 . . ?
C16A C15B H15D 111.5 . . ?
C16A C15B C16B 40.7(15) . . ?
C16B C15B S4 111.9(11) . . ?
C16B C15B H15C 109.2 . . ?
C16B C15B H15D 109.2 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
C15B C16A C15A 46.5(13) . . ?
C15B C16A H16A 146.0 . . ?
C15B C16A H16B 69.2 . . ?
C15B C16A H16C 102.4 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C16B C16A C15A 37.9(15) . . ?
C16B C16A C15B 84(2) . . ?
C16B C16A H16A 76.2 . . ?
C16B C16A H16B 139.9 . . ?
C16B C16A H16C 105.3 . . ?
C15A C16B C15B 49.4(16) . . ?
C15A C16B H16D 135.8 . . ?
C15A C16B H16E 114.3 . . ?
C15A C16B H16F 61.5 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
C16A C16B C15A 104(3) . . ?
C16A C16B C15B 54.9(17) . . ?
C16A C16B H16D 69.0 . . ?
C16A C16B H16E 89.9 . . ?
C16A C16B H16F 159.3 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 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
Cu1 S1 C2 C1 -173.2(6) . . . . ?
Cu1 S1 C3A C4A 89.7(7) . . . . ?
Cu2 S2A C6A C5A 83.6(7) . . . . ?
Cu2 S2A C7 C8 49.3(10) . . . . ?
Cu2 S2B C6B C5B 170(2) . . . . ?
S1 C3A C4A C5A -178.5(7) . . . . ?
S1 C3B C4B C5B 65(3) . . . . ?
C2 S1 C3A C4A -158.5(7) . . . . ?
C3A S1 C2 C1 69.2(7) . . . . ?
C3A C4A C5A C6A -67.8(12) . . . . ?
C3B S1 C2 C1 90.7(11) . . . . ?
C3B C4B C5B C6B 173(3) . . . . ?
C4A C5A C6A S2A 178.9(7) . . . . ?
C4B C5B C6B S2B -61(4) . . . . ?
C6A S2A C7 C8 -66.9(10) . . . . ?
C7 S2A C6A C5A -160.1(7) . . . . ?
C7 S2B C6B C5B -77(2) . . . . ?
Cu3 S3 C10 C4AA -178.2(6) . . . . ?
Cu3 S3 C11 C12 -122.7(5) . . . . ?
Cu4 S4 C14 C13 -168.4(6) . . . . ?
Cu4 S4 C15B C15A -79.6(12) . . . . ?
Cu4 S4 C15B C16A -13(3) . . . . ?
Cu4 S4 C15B C16B -52.5(13) . . . . ?
S3 C11 C12 C13 -67.4(8) . . . . ?
S4 C15A C15B C16A -140.7(16) . . . . ?
S4 C15A C15B C16B -139.9(15) . . . . ?
S4 C15A C16A C15B 36.7(15) . . . . ?
S4 C15A C16A C16B -142(2) . . . . ?
S4 C15A C16B C15B 53(2) . . . . ?
S4 C15A C16B C16A 54(3) . . . . ?
S4 C15B C16A C15A -67(2) . . . . ?
S4 C15B C16A C16B -66(3) . . . . ?
S4 C15B C16B C15A -43.3(17) . . . . ?
S4 C15B C16B C16A 138(2) . . . . ?
C10 S3 C11 C12 130.4(6) . . . . ?
C11 S3 C10 C4AA -69.0(7) . . . . ?
C11 C12 C13 C14 -177.1(7) . . . . ?
C12 C13 C14 S4 73.4(10) . . . . ?
C14 S4 C15B C15A 35.9(13) . . . . ?
C14 S4 C15B C16A 103(3) . . . . ?
C14 S4 C15B C16B 63.0(12) . . . . ?
C15A S4 C14 C13 88.7(9) . . . . ?
C15A S4 C15B C16A 67(3) . . . . ?
C15A S4 C15B C16B 27.1(12) . . . . ?
C15A C15B C16A C16B 1(2) . . . . ?
C15A C15B C16B C16A -179(3) . . . . ?
C15A C16A C16B C15B 1(2) . . . . ?
C15B S4 C14 C13 69.1(9) . . . . ?
C15B C15A C16A C16B -179(3) . . . . ?
C15B C15A C16B C16A 1(3) . . . . ?
C15B C16A C16B C15A -1(2) . . . . ?
C16A C15A C15B S4 140.7(16) . . . . ?
C16A C15A C15B C16B 1(2) . . . . ?
C16A C15A C16B C15B -1(3) . . . . ?
C16A C15B C16B C15A 179(3) . . . . ?
C16B C15A C15B S4 139.9(15) . . . . ?
C16B C15A C15B C16A -1(2) . . . . ?
C16B C15A C16A C15B 179(3) . . . . ?
C16B C15B C16A C15A -1(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method Acetonitrile
_exptl_crystal_preparation       ', Luminescent'
