#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:19:20 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292943 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/86/7248620.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7248620
loop_
_publ_author_name
'Knorr, Michael'
'Viau, Lydie'
'Knauer, Lena'
'Strohmann, Carsten'
'Rousselin, Yoann'
'Kubicki, Marek M.'
_publ_section_title
;
 Polymeric CuX coordination compounds assembled from acetylenic thioether
 ligands RSCH2CCCH2R (R = C6H11, t-Bu): effect of the RS-group,
 halide and stoichiometry on the network architecture and the luminescence
 properties
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              2953
_journal_page_last               2975
_journal_paper_doi               10.1039/D4CE00173G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C16 H26 Cu I S2'
_chemical_formula_sum            'C16 H26 Cu I S2'
_chemical_formula_weight         472.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2024-04-03
_audit_creation_method
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-04-09 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.804(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   31.853(2)
_cell_length_b                   10.1612(6)
_cell_length_c                   22.9100(14)
_cell_measurement_reflns_used    9117
_cell_measurement_temperature    140.0(1)
_cell_measurement_theta_max      41.15
_cell_measurement_theta_min      2.33
_cell_volume                     7362.9(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.0(1)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.997
_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       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            85404
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.714
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    3.080
_exptl_absorpt_correction_T_max  0.5704
_exptl_absorpt_correction_T_min  0.4249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0851 before and 0.0542 after correction. The Ratio of minimum to maximum transmission is 0.7449. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_description       block
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.247
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         8436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0142P)²+10.1904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0390
_refine_ls_wR_factor_ref         0.0391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8303
_reflns_number_total             8436
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00173g2.cif
_cod_data_source_block           CP2D1_140K
_cod_depositor_comments
'Adding full bibliography for 7248612--7248631.cif.'
_cod_original_cell_volume        7363.0(8)
_cod_database_code               7248620
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C11(H11), C17(H17), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
  C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C26(H26A,H26B), C28(H28A,H28B),
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.319
_shelx_estimated_absorpt_t_max   0.517
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
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'
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 0.69021(2) 0.84703(2) 0.46225(2) 0.02003(3) Uani 1 1 d . . . . .
Cu1 Cu 0.73556(2) 0.63000(2) 0.47155(2) 0.01913(4) Uani 1 1 d . . . . .
S1 S 0.74445(2) -0.10662(4) 0.62311(2) 0.01651(7) Uani 1 1 d . . . . .
S2 S 0.70189(2) 0.44510(4) 0.50292(2) 0.01734(7) Uani 1 1 d . . . . .
C1 C 0.78473(5) -0.01419(16) 0.67055(7) 0.0216(3) Uani 1 1 d . . . . .
H1 H 0.788506 0.073802 0.652331 0.026 Uiso 1 1 calc R U . . .
C2 C 0.82640(5) -0.08941(18) 0.67364(7) 0.0250(3) Uani 1 1 d . . . . .
H2A H 0.832299 -0.110684 0.633237 0.030 Uiso 1 1 calc R U . . .
H2B H 0.849544 -0.032319 0.691777 0.030 Uiso 1 1 calc R U . . .
C3 C 0.82595(6) -0.21618(17) 0.70892(8) 0.0265(3) Uani 1 1 d . . . . .
H3A H 0.805693 -0.278775 0.687855 0.032 Uiso 1 1 calc R U . . .
H3B H 0.854381 -0.256888 0.712482 0.032 Uiso 1 1 calc R U . . .
C4 C 0.81349(6) -0.19066(19) 0.76992(8) 0.0289(4) Uani 1 1 d . . . . .
H4A H 0.835390 -0.135795 0.792521 0.035 Uiso 1 1 calc R U . . .
H4B H 0.811879 -0.275351 0.790900 0.035 Uiso 1 1 calc R U . . .
C5 C 0.77094(6) -0.1209(2) 0.76653(7) 0.0305(4) Uani 1 1 d . . . . .
H5A H 0.748554 -0.179335 0.747332 0.037 Uiso 1 1 calc R U . . .
H5B H 0.764258 -0.101524 0.806762 0.037 Uiso 1 1 calc R U . . .
C6 C 0.77161(6) 0.00659(19) 0.73196(8) 0.0300(4) Uani 1 1 d . . . . .
H6A H 0.791559 0.068757 0.753916 0.036 Uiso 1 1 calc R U . . .
H6B H 0.743118 0.046834 0.728299 0.036 Uiso 1 1 calc R U . . .
C7 C 0.70120(5) 0.01204(16) 0.61514(7) 0.0199(3) Uani 1 1 d . . . . .
H7A H 0.677738 -0.023656 0.587451 0.024 Uiso 1 1 calc R U . . .
H7B H 0.690597 0.024076 0.653700 0.024 Uiso 1 1 calc R U . . .
C8 C 0.71371(5) 0.13957(16) 0.59375(7) 0.0203(3) Uani 1 1 d . . . . .
C9 C 0.72645(5) 0.24142(16) 0.57685(7) 0.0202(3) Uani 1 1 d . . . . .
C10 C 0.74176(5) 0.36464(15) 0.55425(7) 0.0194(3) Uani 1 1 d . . . . .
H10A H 0.767047 0.346486 0.534253 0.023 Uiso 1 1 calc R U . . .
H10B H 0.750313 0.424729 0.587562 0.023 Uiso 1 1 calc R U . . .
C11 C 0.66337(5) 0.49054(15) 0.55273(6) 0.0178(3) Uani 1 1 d . . . . .
H11 H 0.657077 0.411021 0.575901 0.021 Uiso 1 1 calc R U . . .
C12 C 0.68001(5) 0.59885(16) 0.59548(7) 0.0211(3) Uani 1 1 d . . . . .
H12A H 0.689917 0.673823 0.573148 0.025 Uiso 1 1 calc R U . . .
H12B H 0.704433 0.565018 0.621978 0.025 Uiso 1 1 calc R U . . .
C13 C 0.64589(6) 0.64657(18) 0.63219(8) 0.0271(4) Uani 1 1 d . . . . .
H13A H 0.638534 0.574683 0.658319 0.032 Uiso 1 1 calc R U . . .
H13B H 0.656965 0.721255 0.657166 0.032 Uiso 1 1 calc R U . . .
C14 C 0.60640(6) 0.68992(19) 0.59291(9) 0.0326(4) Uani 1 1 d . . . . .
H14A H 0.584416 0.717064 0.617588 0.039 Uiso 1 1 calc R U . . .
H14B H 0.613203 0.766693 0.569138 0.039 Uiso 1 1 calc R U . . .
C15 C 0.58953(6) 0.5785(2) 0.55229(8) 0.0311(4) Uani 1 1 d . . . . .
H15A H 0.564303 0.609331 0.526503 0.037 Uiso 1 1 calc R U . . .
H15B H 0.580848 0.504154 0.576056 0.037 Uiso 1 1 calc R U . . .
C16 C 0.62310(5) 0.53151(18) 0.51443(7) 0.0245(3) Uani 1 1 d . . . . .
H16A H 0.611957 0.455900 0.490100 0.029 Uiso 1 1 calc R U . . .
H16B H 0.629630 0.603201 0.487664 0.029 Uiso 1 1 calc R U . . .
I2 I 0.56317(2) 0.54768(2) 0.22313(2) 0.02119(3) Uani 1 1 d . . . . .
Cu2 Cu 0.500000 0.40200(3) 0.250000 0.02366(6) Uani 1 2 d S T P . .
Cu3 Cu 0.500000 0.69555(3) 0.250000 0.02381(6) Uani 1 2 d S T P . .
S3 S 0.52077(2) 0.26641(4) 0.33033(2) 0.02533(8) Uani 1 1 d . . . . .
S4 S 0.52583(2) 0.82956(4) 0.32990(2) 0.02665(9) Uani 1 1 d . . . . .
C17 C 0.57806(5) 0.25403(16) 0.33212(7) 0.0206(3) Uani 1 1 d . . . . .
H17 H 0.589873 0.344452 0.328523 0.025 Uiso 1 1 calc R U . . .
C18 C 0.58653(6) 0.17382(18) 0.27842(7) 0.0276(4) Uani 1 1 d . . . . .
H18A H 0.573440 0.217930 0.242235 0.033 Uiso 1 1 calc R U . . .
H18B H 0.573674 0.085442 0.280286 0.033 Uiso 1 1 calc R U . . .
C19 C 0.63415(6) 0.1602(2) 0.27636(8) 0.0346(4) Uani 1 1 d . . . . .
H19A H 0.639258 0.104028 0.242601 0.042 Uiso 1 1 calc R U . . .
H19B H 0.646423 0.248019 0.270465 0.042 Uiso 1 1 calc R U . . .
C20 C 0.65587(6) 0.0999(2) 0.33280(9) 0.0379(5) Uani 1 1 d . . . . .
H20A H 0.645853 0.008421 0.336543 0.045 Uiso 1 1 calc R U . . .
H20B H 0.686779 0.097221 0.331143 0.045 Uiso 1 1 calc R U . . .
C21 C 0.64666(6) 0.1792(2) 0.38612(8) 0.0306(4) Uani 1 1 d . . . . .
H21A H 0.659183 0.268044 0.384312 0.037 Uiso 1 1 calc R U . . .
H21B H 0.659924 0.135567 0.422336 0.037 Uiso 1 1 calc R U . . .
C22 C 0.59917(5) 0.19158(18) 0.38860(7) 0.0243(3) Uani 1 1 d . . . . .
H22A H 0.586905 0.103386 0.393689 0.029 Uiso 1 1 calc R U . . .
H22B H 0.593931 0.246511 0.422686 0.029 Uiso 1 1 calc R U . . .
C23 C 0.51514(6) 0.3694(2) 0.39416(8) 0.0317(4) Uani 1 1 d . . . . .
H23A H 0.484689 0.382644 0.397207 0.038 Uiso 1 1 calc R U . . .
H23B H 0.527574 0.322860 0.430076 0.038 Uiso 1 1 calc R U . . .
C24 C 0.53542(6) 0.4972(2) 0.39149(7) 0.0289(4) Uani 1 1 d . . . . .
C25 C 0.55141(6) 0.6008(2) 0.38496(8) 0.0296(4) Uani 1 1 d . . . . .
C26 C 0.56676(6) 0.7309(2) 0.37244(9) 0.0338(4) Uani 1 1 d . . . . .
H26A H 0.591402 0.722540 0.350122 0.041 Uiso 1 1 calc R U . . .
H26B H 0.576247 0.776459 0.409883 0.041 Uiso 1 1 calc R U . . .
C27 C 0.48233(5) 0.82124(17) 0.37482(7) 0.0239(3) Uani 1 1 d . . . . .
H27 H 0.471341 0.728968 0.373502 0.029 Uiso 1 1 calc R U . . .
C28 C 0.49408(7) 0.8593(2) 0.43884(8) 0.0331(4) Uani 1 1 d . . . . .
H28A H 0.505151 0.950430 0.441384 0.040 Uiso 1 1 calc R U . . .
H28B H 0.516390 0.799743 0.457359 0.040 Uiso 1 1 calc R U . . .
C29 C 0.45478(7) 0.8493(2) 0.47099(8) 0.0357(4) Uani 1 1 d . . . . .
H29A H 0.444733 0.757058 0.469915 0.043 Uiso 1 1 calc R U . . .
H29B H 0.462214 0.874552 0.512674 0.043 Uiso 1 1 calc R U . . .
C30 C 0.41969(9) 0.9379(3) 0.44320(11) 0.0553(7) Uani 1 1 d . . . . .
H30A H 0.428712 1.030956 0.447592 0.066 Uiso 1 1 calc R U . . .
H30B H 0.394269 0.926233 0.463696 0.066 Uiso 1 1 calc R U . . .
C31 C 0.40884(8) 0.9059(3) 0.37847(10) 0.0573(7) Uani 1 1 d . . . . .
H31A H 0.387585 0.969687 0.360605 0.069 Uiso 1 1 calc R U . . .
H31B H 0.396153 0.816959 0.374465 0.069 Uiso 1 1 calc R U . . .
C32 C 0.44763(6) 0.9107(2) 0.34552(8) 0.0364(4) Uani 1 1 d . . . . .
H32A H 0.458255 1.002207 0.344995 0.044 Uiso 1 1 calc R U . . .
H32B H 0.439764 0.882304 0.304336 0.044 Uiso 1 1 calc R U . . .
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'
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 65.516(8) . 7_666 ?
I1 Cu1 I1 114.485(8) . 7_666 ?
I1 Cu1 Cu1 56.692(7) 7_666 7_666 ?
I1 Cu1 Cu1 57.793(8) . 7_666 ?
S1 Cu1 I1 102.520(12) 7_656 . ?
S1 Cu1 I1 102.447(12) 7_656 7_666 ?
S1 Cu1 Cu1 113.544(14) 7_656 7_666 ?
S2 Cu1 I1 107.843(12) . 7_666 ?
S2 Cu1 I1 115.759(13) . . ?
S2 Cu1 Cu1 133.155(14) . 7_666 ?
S2 Cu1 S1 113.007(15) . 7_656 ?
C1 S1 Cu1 110.60(6) . 7_656 ?
C7 S1 Cu1 105.03(5) . 7_656 ?
C7 S1 C1 100.81(8) . . ?
C10 S2 Cu1 104.56(5) . . ?
C10 S2 C11 100.27(7) . . ?
C11 S2 Cu1 110.94(5) . . ?
S1 C1 H1 108.7 . . ?
C2 C1 S1 108.29(11) . . ?
C2 C1 H1 108.7 . . ?
C2 C1 C6 110.94(13) . . ?
C6 C1 S1 111.53(12) . . ?
C6 C1 H1 108.7 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 112.70(14) . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.33(15) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C3 C4 C5 111.13(14) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 C4 110.84(15) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C1 C6 H6A 109.1 . . ?
C1 C6 H6B 109.1 . . ?
C5 C6 C1 112.59(14) . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
S1 C7 H7A 109.0 . . ?
S1 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 S1 112.84(11) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C9 C8 C7 175.99(17) . . ?
C8 C9 C10 178.20(17) . . ?
S2 C10 H10A 109.2 . . ?
S2 C10 H10B 109.2 . . ?
C9 C10 S2 112.18(11) . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
S2 C11 H11 108.6 . . ?
C12 C11 S2 111.99(11) . . ?
C12 C11 H11 108.6 . . ?
C16 C11 S2 106.89(10) . . ?
C16 C11 H11 108.6 . . ?
C16 C11 C12 112.16(13) . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C11 C12 C13 111.48(13) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 C12 110.97(14) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 C13 110.70(15) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C14 C15 C16 111.02(15) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C11 C16 C15 110.85(14) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
Cu2 I2 Cu3 68.927(9) . . ?
I2 Cu2 I2 111.472(13) . 2_655 ?
I2 Cu2 Cu3 55.736(7) . . ?
I2 Cu2 Cu3 55.736(6) 2_655 . ?
S3 Cu2 I2 111.352(11) . . ?
S3 Cu2 I2 107.540(11) 2_655 . ?
S3 Cu2 I2 107.542(11) . 2_655 ?
S3 Cu2 I2 111.354(11) 2_655 2_655 ?
S3 Cu2 Cu3 126.229(13) . . ?
S3 Cu2 Cu3 126.229(13) 2_655 . ?
S3 Cu2 S3 107.54(3) 2_655 . ?
I2 Cu3 I2 110.674(13) . 2_655 ?
I2 Cu3 Cu2 55.338(7) 2_655 . ?
I2 Cu3 Cu2 55.337(6) . . ?
S4 Cu3 I2 107.759(11) . . ?
S4 Cu3 I2 110.730(11) . 2_655 ?
S4 Cu3 I2 110.728(11) 2_655 . ?
S4 Cu3 I2 107.760(12) 2_655 2_655 ?
S4 Cu3 Cu2 125.403(13) . . ?
S4 Cu3 Cu2 125.402(13) 2_655 . ?
S4 Cu3 S4 109.20(3) . 2_655 ?
C17 S3 Cu2 104.36(5) . . ?
C23 S3 Cu2 104.37(6) . . ?
C23 S3 C17 102.39(8) . . ?
C26 S4 Cu3 105.00(6) . . ?
C27 S4 Cu3 101.16(6) . . ?
C27 S4 C26 102.41(9) . . ?
S3 C17 H17 108.7 . . ?
C18 C17 S3 106.89(11) . . ?
C18 C17 H17 108.7 . . ?
C22 C17 S3 112.78(11) . . ?
C22 C17 H17 108.7 . . ?
C22 C17 C18 111.08(14) . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C17 C18 C19 110.12(15) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 C18 111.30(15) . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 110.98(16) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C20 C21 C22 111.11(16) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C17 C22 C21 110.03(14) . . ?
C17 C22 H22A 109.7 . . ?
C17 C22 H22B 109.7 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
S3 C23 H23A 109.0 . . ?
S3 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 S3 113.08(13) . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C25 C24 C23 175.20(18) . . ?
C24 C25 C26 173.56(19) . . ?
S4 C26 H26A 109.3 . . ?
S4 C26 H26B 109.3 . . ?
C25 C26 S4 111.65(12) . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
S4 C27 H27 108.2 . . ?
C28 C27 S4 114.59(13) . . ?
C28 C27 H27 108.2 . . ?
C28 C27 C32 110.86(15) . . ?
C32 C27 S4 106.48(12) . . ?
C32 C27 H27 108.2 . . ?
C27 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
C27 C28 C29 109.02(16) . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 H28A 109.9 . . ?
C29 C28 H28B 109.9 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 C28 111.31(17) . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 C31 110.77(19) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C30 C31 C32 111.9(2) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C31 C32 C27 110.55(16) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
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 2.6310(3) . ?
I1 Cu1 2.6637(3) 7_666 ?
Cu1 Cu1 2.8651(4) 7_666 ?
Cu1 S1 2.3435(4) 7_656 ?
Cu1 S2 2.3191(4) . ?
S1 C1 1.8382(16) . ?
S1 C7 1.8236(16) . ?
S2 C10 1.8194(16) . ?
S2 C11 1.8312(15) . ?
C1 H1 1.0000 . ?
C1 C2 1.526(2) . ?
C1 C6 1.529(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.522(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.520(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.523(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.520(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.458(2) . ?
C8 C9 1.193(2) . ?
C9 C10 1.461(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 1.0000 . ?
C11 C12 1.526(2) . ?
C11 C16 1.524(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.530(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.522(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.522(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.531(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
I2 Cu2 2.6292(2) . ?
I2 Cu3 2.6418(2) . ?
Cu2 Cu3 2.9828(5) . ?
Cu2 S3 2.3312(5) 2_655 ?
Cu2 S3 2.3312(5) . ?
Cu3 S4 2.3505(5) 2_655 ?
Cu3 S4 2.3505(5) . ?
S3 C17 1.8247(16) . ?
S3 C23 1.824(2) . ?
S4 C26 1.831(2) . ?
S4 C27 1.8232(17) . ?
C17 H17 1.0000 . ?
C17 C18 1.526(2) . ?
C17 C22 1.524(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.529(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.521(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.521(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.526(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.455(3) . ?
C24 C25 1.187(3) . ?
C25 C26 1.450(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 1.0000 . ?
C27 C28 1.520(2) . ?
C27 C32 1.524(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.529(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.516(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.517(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.523(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
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 C1 C2 -59.69(11) 7_656 . . . ?
Cu1 S1 C1 C6 177.95(10) 7_656 . . . ?
Cu1 S1 C7 C8 -60.62(12) 7_656 . . . ?
Cu1 S2 C10 C9 -177.51(10) . . . . ?
Cu1 S2 C11 C12 -40.60(12) . . . . ?
Cu1 S2 C11 C16 82.61(11) . . . . ?
S1 C1 C2 C3 -70.71(15) . . . . ?
S1 C1 C6 C5 68.11(17) . . . . ?
S2 C11 C12 C13 173.69(11) . . . . ?
S2 C11 C16 C15 -176.99(12) . . . . ?
C1 S1 C7 C8 54.35(13) . . . . ?
C1 C2 C3 C4 -54.11(19) . . . . ?
C2 C1 C6 C5 -52.71(19) . . . . ?
C2 C3 C4 C5 55.8(2) . . . . ?
C3 C4 C5 C6 -56.3(2) . . . . ?
C4 C5 C6 C1 55.2(2) . . . . ?
C6 C1 C2 C3 52.00(19) . . . . ?
C7 S1 C1 C2 -170.41(11) . . . . ?
C7 S1 C1 C6 67.24(13) . . . . ?
C10 S2 C11 C12 69.45(12) . . . . ?
C10 S2 C11 C16 -167.34(11) . . . . ?
C11 S2 C10 C9 67.50(12) . . . . ?
C11 C12 C13 C14 -54.75(19) . . . . ?
C12 C11 C16 C15 -53.88(19) . . . . ?
C12 C13 C14 C15 57.0(2) . . . . ?
C13 C14 C15 C16 -57.8(2) . . . . ?
C14 C15 C16 C11 55.9(2) . . . . ?
C16 C11 C12 C13 53.50(18) . . . . ?
Cu2 S3 C17 C18 -69.01(11) . . . . ?
Cu2 S3 C17 C22 168.63(11) . . . . ?
Cu2 S3 C23 C24 -50.07(14) . . . . ?
Cu3 S4 C26 C25 -51.02(14) . . . . ?
Cu3 S4 C27 C28 160.65(12) . . . . ?
Cu3 S4 C27 C32 -76.41(13) . . . . ?
S3 C17 C18 C19 179.38(12) . . . . ?
S3 C17 C22 C21 177.71(12) . . . . ?
S4 C27 C28 C29 179.43(13) . . . . ?
S4 C27 C32 C31 177.53(18) . . . . ?
C17 S3 C23 C24 58.50(14) . . . . ?
C17 C18 C19 C20 56.0(2) . . . . ?
C18 C17 C22 C21 57.73(19) . . . . ?
C18 C19 C20 C21 -55.8(2) . . . . ?
C19 C20 C21 C22 56.3(2) . . . . ?
C20 C21 C22 C17 -57.0(2) . . . . ?
C22 C17 C18 C19 -57.20(19) . . . . ?
C23 S3 C17 C18 -177.59(12) . . . . ?
C23 S3 C17 C22 60.05(14) . . . . ?
C26 S4 C27 C28 52.38(15) . . . . ?
C26 S4 C27 C32 175.32(14) . . . . ?
C27 S4 C26 C25 54.29(15) . . . . ?
C27 C28 C29 C30 -58.7(2) . . . . ?
C28 C27 C32 C31 -57.2(2) . . . . ?
C28 C29 C30 C31 56.5(3) . . . . ?
C29 C30 C31 C32 -54.3(3) . . . . ?
C30 C31 C32 C27 54.6(3) . . . . ?
C32 C27 C28 C29 58.9(2) . . . . ?
