# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_CP3D2
_database_code_depnum_ccdc_archive 'CCDC 2326258'
loop_
_audit_author_name
_audit_author_address
'Carsten Strohmann'
;Technische Universitat Dortmund
Germany
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-04-03
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_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:
 C17(H17), C27(H27), C1(H1), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C10(H10A,H10B), C6(H6A,H6B), C2(H2A,H2B), C5(H5A,H5B), C7(H7A,
 H7B), C12(H12A,H12B), C18(H18A,H18B), C32(H32A,H32B), C20(H20A,H20B), C31(H31A,
 H31B), C23(H23A,H23B), C4(H4A,H4B), C3(H3A,H3B), C15(H15A,H15B), C14(H14A,
 H14B), C28(H28A,H28B), C30(H30A,H30B), C22(H22A,H22B), C29(H29A,H29B),
 C26(H26A,H26B), C16(H16A,H16B), C13(H13A,H13B), C21(H21A,H21B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C16 H26 Br Cu S2'
_chemical_formula_moiety         'C16 H26 Br Cu S2'
_chemical_formula_weight         425.94
_chemical_melting_point          ?
_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'
_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, 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                   31.366(2)
_cell_length_b                   10.0042(7)
_cell_length_c                   22.8146(17)
_cell_angle_alpha                90
_cell_angle_beta                 96.959(8)
_cell_angle_gamma                90
_cell_volume                     7106.2(9)
_cell_formula_units_Z            16
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    8096
_cell_measurement_theta_min      2.1302
_cell_measurement_theta_max      29.1202
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    3.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70359
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.525
_shelx_estimated_absorpt_T_max   0.708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            'CCD area detector'
_diffrn_detector_area_resol_mean 16.0560
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            18548
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_theta_min         2.138
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             6118
_reflns_number_gt                4230
_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       'CrysAlis CCD (Oxford Diffraction, 2012)'
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2012)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0355P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6118
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0653
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_restrained_S_all      0.890
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.219
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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
Cu2 Cu 0.500000 0.60020(6) 0.750000 0.02970(16) Uani 1 2 d S T P . .
Cu3 Cu 0.500000 0.30594(6) 0.750000 0.03117(17) Uani 1 2 d S T P . .
Br2 Br 0.44119(2) 0.45402(3) 0.77527(2) 0.02739(10) Uani 1 1 d . . . . .
Br1 Br 0.69433(2) 0.84336(3) 0.46756(2) 0.02942(10) Uani 1 1 d . . . . .
Cu1 Cu 0.73342(2) 0.63061(4) 0.47111(2) 0.02870(12) Uani 1 1 d . . . . .
S1 S 0.70051(3) 0.44529(8) 0.50311(4) 0.0250(2) Uani 1 1 d . . . . .
S2 S 0.75298(3) 0.61093(8) 0.37650(4) 0.0247(2) Uani 1 1 d . . . . .
S3 S 0.47880(3) 0.73511(9) 0.67008(4) 0.0314(2) Uani 1 1 d . . . . .
S4 S 0.47463(3) 0.16811(9) 0.67127(4) 0.0342(2) Uani 1 1 d . . . . .
C19 C 0.35307(11) 0.8364(4) 0.61230(16) 0.0363(10) Uani 1 1 d . . . . .
H19A H 0.341029 0.883948 0.575958 0.044 Uiso 1 1 calc R U . . .
H19B H 0.338627 0.748545 0.612890 0.044 Uiso 1 1 calc R U . . .
C10 C 0.79685(11) 0.4928(3) 0.38526(16) 0.0280(9) Uani 1 1 d . . . . .
H10A H 0.808023 0.481576 0.346792 0.034 Uiso 1 1 calc R U . . .
H10B H 0.820321 0.529937 0.413486 0.034 Uiso 1 1 calc R U . . .
C17 C 0.42079(10) 0.7501(3) 0.66754(15) 0.0242(8) Uani 1 1 d . . . . .
H17 H 0.408318 0.658535 0.670008 0.029 Uiso 1 1 calc R U . . .
C6 C 0.67814(11) 0.6013(3) 0.59598(15) 0.0281(9) Uani 1 1 d . . . . .
H6A H 0.702705 0.566218 0.622947 0.034 Uiso 1 1 calc R U . . .
H6B H 0.688553 0.677395 0.573905 0.034 Uiso 1 1 calc R U . . .
C2 C 0.62124(11) 0.5344(4) 0.51440(16) 0.0334(9) Uani 1 1 d . . . . .
H2A H 0.610102 0.457946 0.489552 0.040 Uiso 1 1 calc R U . . .
H2B H 0.628144 0.607533 0.487885 0.040 Uiso 1 1 calc R U . . .
C5 C 0.64360(12) 0.6495(3) 0.63180(16) 0.0346(10) Uani 1 1 d . . . . .
H5A H 0.635890 0.576442 0.657848 0.041 Uiso 1 1 calc R U . . .
H5B H 0.654783 0.725120 0.657094 0.041 Uiso 1 1 calc R U . . .
C27 C 0.51836(11) 0.1833(3) 0.62624(15) 0.0279(9) Uani 1 1 d . . . . .
H27 H 0.527253 0.279292 0.626145 0.033 Uiso 1 1 calc R U . . .
C9 C 0.71505(11) 0.1377(3) 0.59374(16) 0.0264(8) Uani 1 1 d . . . . .
C1 C 0.66139(11) 0.4926(3) 0.55291(15) 0.0258(8) Uani 1 1 d . . . . .
H1 H 0.654685 0.411911 0.575959 0.031 Uiso 1 1 calc R U . . .
C7 C 0.74172(11) 0.3682(3) 0.55445(15) 0.0261(8) Uani 1 1 d . . . . .
H7A H 0.767449 0.351683 0.534275 0.031 Uiso 1 1 calc R U . . .
H7B H 0.750012 0.430292 0.587665 0.031 Uiso 1 1 calc R U . . .
C12 C 0.72564(13) 0.4907(4) 0.26888(17) 0.0404(10) Uani 1 1 d . . . . .
H12A H 0.754294 0.447789 0.273197 0.048 Uiso 1 1 calc R U . . .
H12B H 0.704990 0.427909 0.247254 0.048 Uiso 1 1 calc R U . . .
C18 C 0.40072(11) 0.8155(3) 0.61133(15) 0.0292(9) Uani 1 1 d . . . . .
H18A H 0.405403 0.758516 0.577204 0.035 Uiso 1 1 calc R U . . .
H18B H 0.414737 0.902769 0.606472 0.035 Uiso 1 1 calc R U . . .
C25 C 0.44694(12) 0.3967(5) 0.61583(16) 0.0358(10) Uani 1 1 d . . . . .
C32 C 0.50728(13) 0.1391(4) 0.56300(16) 0.0396(10) Uani 1 1 d . . . . .
H32A H 0.483184 0.193587 0.543787 0.048 Uiso 1 1 calc R U . . .
H32B H 0.498104 0.044359 0.561920 0.048 Uiso 1 1 calc R U . . .
C20 C 0.34428(12) 0.9166(4) 0.66570(17) 0.0410(10) Uani 1 1 d . . . . .
H20A H 0.356333 1.007626 0.663234 0.049 Uiso 1 1 calc R U . . .
H20B H 0.312881 0.924991 0.666250 0.049 Uiso 1 1 calc R U . . .
C31 C 0.54606(13) 0.1551(4) 0.52991(17) 0.0432(11) Uani 1 1 d . . . . .
H31A H 0.538760 0.123299 0.488825 0.052 Uiso 1 1 calc R U . . .
H31B H 0.553653 0.250985 0.528426 0.052 Uiso 1 1 calc R U . . .
C24 C 0.46329(13) 0.5001(4) 0.60981(16) 0.0351(10) Uani 1 1 d . . . . .
C23 C 0.48413(12) 0.6301(4) 0.60677(17) 0.0401(10) Uani 1 1 d . . . . .
H23A H 0.471466 0.676981 0.570570 0.048 Uiso 1 1 calc R U . . .
H23B H 0.515021 0.616122 0.603692 0.048 Uiso 1 1 calc R U . . .
C4 C 0.60398(13) 0.6937(4) 0.59221(18) 0.0406(11) Uani 1 1 d . . . . .
H4A H 0.611098 0.771686 0.568505 0.049 Uiso 1 1 calc R U . . .
H4B H 0.581549 0.721471 0.616718 0.049 Uiso 1 1 calc R U . . .
C3 C 0.58694(12) 0.5814(4) 0.55131(18) 0.0400(10) Uani 1 1 d . . . . .
H3A H 0.561528 0.612968 0.524982 0.048 Uiso 1 1 calc R U . . .
H3B H 0.577872 0.505769 0.574915 0.048 Uiso 1 1 calc R U . . .
C15 C 0.67173(12) 0.7194(4) 0.28827(17) 0.0377(10) Uani 1 1 d . . . . .
H15A H 0.642920 0.761294 0.283581 0.045 Uiso 1 1 calc R U . . .
H15B H 0.692283 0.783798 0.309008 0.045 Uiso 1 1 calc R U . . .
C14 C 0.68474(13) 0.6891(4) 0.22857(17) 0.0407(10) Uani 1 1 d . . . . .
H14A H 0.686788 0.773698 0.206538 0.049 Uiso 1 1 calc R U . . .
H14B H 0.662406 0.633022 0.206175 0.049 Uiso 1 1 calc R U . . .
C28 C 0.55574(13) 0.1026(4) 0.65634(17) 0.0440(11) Uani 1 1 d . . . . .
H28A H 0.547395 0.007337 0.658001 0.053 Uiso 1 1 calc R U . . .
H28B H 0.563252 0.134846 0.697311 0.053 Uiso 1 1 calc R U . . .
C30 C 0.58417(15) 0.0780(5) 0.5588(2) 0.0622(14) Uani 1 1 d . . . . .
H30A H 0.577958 -0.018973 0.555783 0.075 Uiso 1 1 calc R U . . .
H30B H 0.609397 0.096243 0.537821 0.075 Uiso 1 1 calc R U . . .
C11 C 0.71242(11) 0.5158(3) 0.32975(15) 0.0302(9) Uani 1 1 d . . . . .
H11 H 0.708185 0.427803 0.349025 0.036 Uiso 1 1 calc R U . . .
C22 C 0.41234(11) 0.8285(3) 0.72191(15) 0.0321(9) Uani 1 1 d . . . . .
H22A H 0.427093 0.916045 0.722283 0.039 Uiso 1 1 calc R U . . .
H22B H 0.423896 0.778969 0.757923 0.039 Uiso 1 1 calc R U . . .
C29 C 0.59439(14) 0.1161(5) 0.62264(19) 0.0682(15) Uani 1 1 d . . . . .
H29A H 0.604676 0.209667 0.625258 0.082 Uiso 1 1 calc R U . . .
H29B H 0.617834 0.058250 0.641259 0.082 Uiso 1 1 calc R U . . .
C26 C 0.43247(12) 0.2643(4) 0.62930(19) 0.0441(11) Uani 1 1 d . . . . .
H26A H 0.422671 0.216867 0.592023 0.053 Uiso 1 1 calc R U . . .
H26B H 0.407718 0.271796 0.652213 0.053 Uiso 1 1 calc R U . . .
C16 C 0.67077(11) 0.5931(4) 0.32503(17) 0.0373(10) Uani 1 1 d . . . . .
H16A H 0.664565 0.617488 0.365196 0.045 Uiso 1 1 calc R U . . .
H16B H 0.647165 0.534935 0.307147 0.045 Uiso 1 1 calc R U . . .
C13 C 0.72734(13) 0.6173(4) 0.23309(16) 0.0418(11) Uani 1 1 d . . . . .
H13A H 0.750269 0.676423 0.252110 0.050 Uiso 1 1 calc R U . . .
H13B H 0.734243 0.594911 0.193035 0.050 Uiso 1 1 calc R U . . .
C8 C 0.72730(11) 0.2417(4) 0.57769(15) 0.0260(8) Uani 1 1 d . . . . .
C21 C 0.36401(12) 0.8502(4) 0.72168(17) 0.0385(10) Uani 1 1 d . . . . .
H21A H 0.349864 0.762827 0.725927 0.046 Uiso 1 1 calc R U . . .
H21B H 0.358978 0.906365 0.755897 0.046 Uiso 1 1 calc R U . . .


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
Cu2 Cu3 2.9438(9) . ?
Cu2 Br2 2.4761(5) 2_656 ?
Cu2 Br2 2.4761(5) . ?
Cu2 S3 2.3009(10) 2_656 ?
Cu2 S3 2.3009(10) . ?
Cu3 Br2 2.4874(5) . ?
Cu3 Br2 2.4873(5) 2_656 ?
Cu3 S4 2.3270(10) . ?
Cu3 S4 2.3269(10) 2_656 ?
Br1 Cu1 2.4527(5) . ?
Br1 Cu1 2.5282(6) 7_666 ?
Cu1 Cu1 2.8624(9) 7_666 ?
Cu1 S1 2.2843(10) . ?
Cu1 S2 2.3229(10) . ?
S1 C1 1.833(3) . ?
S1 C7 1.809(3) . ?
S2 C10 1.806(3) . ?
S2 C11 1.826(3) . ?
S3 C17 1.820(3) . ?
S3 C23 1.810(4) . ?
S4 C27 1.817(3) . ?
S4 C26 1.813(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.512(5) . ?
C19 C20 1.512(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.455(5) 7_656 ?
C17 H17 1.0000 . ?
C17 C18 1.508(5) . ?
C17 C22 1.518(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.513(4) . ?
C6 C1 1.516(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.505(5) . ?
C2 C3 1.519(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.511(5) . ?
C27 H27 1.0000 . ?
C27 C32 1.509(5) . ?
C27 C28 1.518(5) . ?
C9 C8 1.182(4) . ?
C1 H1 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.465(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.518(5) . ?
C12 C13 1.511(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C25 C24 1.170(5) . ?
C25 C26 1.445(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.516(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.505(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.506(5) . ?
C24 C23 1.461(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.516(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.499(5) . ?
C15 C16 1.519(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.510(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.518(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.502(6) . ?
C11 H11 1.0000 . ?
C11 C16 1.511(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.531(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 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
Br2 Cu2 Cu3 53.799(14) . . ?
Br2 Cu2 Cu3 53.797(14) 2_656 . ?
Br2 Cu2 Br2 107.60(3) 2_656 . ?
S3 Cu2 Cu3 125.91(3) . . ?
S3 Cu2 Cu3 125.91(3) 2_656 . ?
S3 Cu2 Br2 108.29(2) 2_656 . ?
S3 Cu2 Br2 112.28(2) . . ?
S3 Cu2 Br2 108.29(2) . 2_656 ?
S3 Cu2 Br2 112.27(2) 2_656 2_656 ?
S3 Cu2 S3 108.17(6) 2_656 . ?
Br2 Cu3 Cu2 53.447(14) . . ?
Br2 Cu3 Cu2 53.446(14) 2_656 . ?
Br2 Cu3 Br2 106.89(3) 2_656 . ?
S4 Cu3 Cu2 126.34(3) 2_656 . ?
S4 Cu3 Cu2 126.34(3) . . ?
S4 Cu3 Br2 111.58(2) 2_656 . ?
S4 Cu3 Br2 109.76(3) 2_656 2_656 ?
S4 Cu3 Br2 111.58(2) . 2_656 ?
S4 Cu3 Br2 109.76(3) . . ?
S4 Cu3 S4 107.32(6) 2_656 . ?
Cu2 Br2 Cu3 72.75(2) . . ?
Cu1 Br1 Cu1 70.134(19) . 7_666 ?
Br1 Cu1 Br1 109.867(19) . 7_666 ?
Br1 Cu1 Cu1 56.170(17) . 7_666 ?
Br1 Cu1 Cu1 53.697(17) 7_666 7_666 ?
S1 Cu1 Br1 118.13(3) . . ?
S1 Cu1 Br1 108.43(3) . 7_666 ?
S1 Cu1 Cu1 133.09(3) . 7_666 ?
S1 Cu1 S2 114.12(3) . . ?
S2 Cu1 Br1 101.72(3) . 7_666 ?
S2 Cu1 Br1 103.30(3) . . ?
S2 Cu1 Cu1 112.12(3) . 7_666 ?
C1 S1 Cu1 110.53(11) . . ?
C7 S1 Cu1 103.76(11) . . ?
C7 S1 C1 100.86(16) . . ?
C10 S2 Cu1 103.65(12) . . ?
C10 S2 C11 101.02(16) . . ?
C11 S2 Cu1 110.07(12) . . ?
C17 S3 Cu2 105.38(11) . . ?
C23 S3 Cu2 104.26(12) . . ?
C23 S3 C17 102.18(17) . . ?
C27 S4 Cu3 100.13(12) . . ?
C26 S4 Cu3 104.62(13) . . ?
C26 S4 C27 102.08(17) . . ?
H19A C19 H19B 108.0 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C20 C19 C18 111.3(3) . . ?
S2 C10 H10A 108.8 . . ?
S2 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C9 C10 S2 113.7(2) 7_656 . ?
C9 C10 H10A 108.8 7_656 . ?
C9 C10 H10B 108.8 7_656 . ?
S3 C17 H17 108.6 . . ?
C18 C17 S3 112.1(2) . . ?
C18 C17 H17 108.6 . . ?
C18 C17 C22 112.0(3) . . ?
C22 C17 S3 106.8(2) . . ?
C22 C17 H17 108.6 . . ?
H6A C6 H6B 108.0 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C5 C6 C1 111.3(3) . . ?
C1 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 C3 111.2(3) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C4 C5 C6 111.2(3) . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
S4 C27 H27 108.1 . . ?
C32 C27 S4 114.5(3) . . ?
C32 C27 H27 108.1 . . ?
C32 C27 C28 110.6(3) . . ?
C28 C27 S4 107.1(2) . . ?
C28 C27 H27 108.1 . . ?
C8 C9 C10 175.9(4) . 7_656 ?
S1 C1 H1 108.5 . . ?
C6 C1 S1 112.4(2) . . ?
C6 C1 H1 108.5 . . ?
C2 C1 S1 106.6(2) . . ?
C2 C1 C6 112.3(3) . . ?
C2 C1 H1 108.5 . . ?
S1 C7 H7A 109.2 . . ?
S1 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 S1 112.0(2) . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H12A C12 H12B 107.8 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C13 C12 C11 112.8(3) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 C19 111.1(3) . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C24 C25 C26 171.4(4) . . ?
C27 C32 H32A 109.7 . . ?
C27 C32 H32B 109.7 . . ?
C27 C32 C31 109.9(3) . . ?
H32A C32 H32B 108.2 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 C19 110.7(3) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C30 C31 C32 111.7(3) . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C25 C24 C23 176.0(4) . . ?
S3 C23 H23A 108.9 . . ?
S3 C23 H23B 108.9 . . ?
C24 C23 S3 113.2(3) . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.8 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 C3 110.7(3) . . ?
H4A C4 H4B 108.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C4 C3 C2 110.5(3) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
H15A C15 H15B 108.0 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C14 C15 C16 111.1(3) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C15 C14 C13 111.7(3) . . ?
H14A C14 H14B 107.9 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C27 C28 C29 110.1(3) . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C29 C30 C31 111.0(3) . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
S2 C11 H11 108.8 . . ?
C12 C11 S2 111.9(3) . . ?
C12 C11 H11 108.8 . . ?
C16 C11 S2 108.1(2) . . ?
C16 C11 C12 110.4(3) . . ?
C16 C11 H11 108.8 . . ?
C17 C22 H22A 109.7 . . ?
C17 C22 H22B 109.7 . . ?
C17 C22 C21 110.0(3) . . ?
H22A C22 H22B 108.2 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
C30 C29 C28 112.3(4) . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
S4 C26 H26A 109.3 . . ?
S4 C26 H26B 109.3 . . ?
C25 C26 S4 111.8(3) . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C11 C16 C15 113.0(3) . . ?
C11 C16 H16A 109.0 . . ?
C11 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
C14 C13 C12 110.3(3) . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C9 C8 C7 176.8(4) . . ?
C20 C21 C22 111.8(3) . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?

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
Cu2 S3 C17 C18 -169.9(2) . . . . ?
Cu2 S3 C17 C22 67.1(2) . . . . ?
Cu2 S3 C23 C24 50.3(3) . . . . ?
Cu3 S4 C27 C32 -162.9(2) . . . . ?
Cu3 S4 C27 C28 74.0(3) . . . . ?
Cu3 S4 C26 C25 51.5(3) . . . . ?
Cu1 S1 C1 C6 -42.0(3) . . . . ?
Cu1 S1 C1 C2 81.5(2) . . . . ?
Cu1 S1 C7 C8 -176.8(2) . . . . ?
Cu1 S2 C10 C9 61.0(3) . . . 7_656 ?
Cu1 S2 C11 C12 -175.3(2) . . . . ?
Cu1 S2 C11 C16 62.9(2) . . . . ?
S2 C11 C16 C15 70.6(4) . . . . ?
S3 C17 C18 C19 -175.6(2) . . . . ?
S3 C17 C22 C21 177.8(2) . . . . ?
S4 C27 C32 C31 -179.6(2) . . . . ?
S4 C27 C28 C29 -177.3(3) . . . . ?
C19 C20 C21 C22 56.4(4) . . . . ?
C10 S2 C11 C12 -66.2(3) . . . . ?
C10 S2 C11 C16 172.0(2) . . . . ?
C17 S3 C23 C24 -59.2(3) . . . . ?
C17 C22 C21 C20 -55.3(4) . . . . ?
C6 C5 C4 C3 57.1(4) . . . . ?
C5 C6 C1 S1 173.5(2) . . . . ?
C5 C6 C1 C2 53.3(4) . . . . ?
C5 C4 C3 C2 -57.6(4) . . . . ?
C27 S4 C26 C25 -52.5(3) . . . . ?
C27 C32 C31 C30 57.2(4) . . . . ?
C27 C28 C29 C30 -55.1(5) . . . . ?
C1 S1 C7 C8 68.7(3) . . . . ?
C1 C6 C5 C4 -54.5(4) . . . . ?
C1 C2 C3 C4 56.1(4) . . . . ?
C7 S1 C1 C6 67.3(3) . . . . ?
C7 S1 C1 C2 -169.2(2) . . . . ?
C12 C11 C16 C15 -52.1(4) . . . . ?
C18 C19 C20 C21 -56.4(4) . . . . ?
C18 C17 C22 C21 54.7(4) . . . . ?
C32 C27 C28 C29 57.4(5) . . . . ?
C32 C31 C30 C29 -54.8(5) . . . . ?
C20 C19 C18 C17 55.9(4) . . . . ?
C31 C30 C29 C28 53.9(5) . . . . ?
C23 S3 C17 C18 -61.2(3) . . . . ?
C23 S3 C17 C22 175.8(2) . . . . ?
C3 C2 C1 S1 -177.7(3) . . . . ?
C3 C2 C1 C6 -54.2(4) . . . . ?
C15 C14 C13 C12 56.5(4) . . . . ?
C14 C15 C16 C11 53.8(4) . . . . ?
C28 C27 C32 C31 -58.4(4) . . . . ?
C11 S2 C10 C9 -53.1(3) . . . 7_656 ?
C11 C12 C13 C14 -55.6(4) . . . . ?
C22 C17 C18 C19 -55.6(4) . . . . ?
C26 S4 C27 C32 -55.5(3) . . . . ?
C26 S4 C27 C28 -178.5(3) . . . . ?
C16 C15 C14 C13 -55.6(4) . . . . ?
C13 C12 C11 S2 -67.1(4) . . . . ?
C13 C12 C11 C16 53.3(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_CP11
_database_code_depnum_ccdc_archive 'CCDC 2326267'
loop_
_audit_author_name
_audit_author_address
'Yoann Rousselin'
;ICMUB Universite de Bourgogne
France
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-04-03
_diffrn_radiation_xray_symbol    K-L~3~
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_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:
 C5(H5A,H5B), C7(H7A,H7B)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C3(H3A,H3B,
 H3C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C12 H22 Cl2 Cu S2'
_chemical_formula_moiety         'C12 H22 Cl2 Cu S2'
_chemical_formula_weight         364.85
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -y, -z'

_cell_length_a                   8.7545(14)
_cell_length_b                   10.0042(15)
_cell_length_c                   11.2498(15)
_cell_angle_alpha                64.220(6)
_cell_angle_beta                 70.764(6)
_cell_angle_gamma                82.779(7)
_cell_volume                     837.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    115.0(1)
_cell_measurement_reflns_used    9202
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.39
_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.708
_shelx_estimated_absorpt_T_max   0.837
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      115.0(1)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 600'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_type              'Siemens KFF Mo 2K-180'
_diffrn_source_target            Mo
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD Plate'
_diffrn_detector_type            APEX2
_diffrn_detector_area_resol_mean 8.3
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            27840
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_theta_min         3.311
_diffrn_reflns_theta_max         27.677
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3875
_reflns_number_gt                3337
_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       'APEX5 (Bruker, 2023)'
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    
'SHELXS-97, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0320P)²+0.4390P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3875
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
S1 S 0.65234(6) 0.67921(5) 0.66332(5) 0.01632(10) Uani 1 1 d . . . . .
Cu2 Cu 0.58631(3) 0.87453(3) 0.48712(2) 0.01652(7) Uani 1 1 d . . . . .
Cl2 Cl 0.69569(5) 1.11627(5) 0.42329(5) 0.01809(10) Uani 1 1 d . . . . .
S2 S 0.64685(6) 0.91410(5) 0.25824(5) 0.01845(11) Uani 1 1 d . . . . .
C5 C 0.5049(2) 0.6844(2) 0.81958(19) 0.0197(4) Uani 1 1 d . . . . .
H5A H 0.528473 0.773020 0.828936 0.024 Uiso 1 1 calc R U . . .
H5B H 0.395858 0.695951 0.808385 0.024 Uiso 1 1 calc R U . . .
C6 C 0.5026(2) 0.5531(2) 0.94734(19) 0.0183(4) Uani 1 1 d . . . . .
C7 C 0.8653(2) 0.9392(2) 0.19483(19) 0.0223(4) Uani 1 1 d . . . . .
H7A H 0.895257 0.993967 0.239302 0.027 Uiso 1 1 calc R U . . .
H7B H 0.914207 0.840070 0.225737 0.027 Uiso 1 1 calc R U . . .
C8 C 0.9390(3) 1.0196(2) 0.0415(2) 0.0223(4) Uani 1 1 d . . . . .
C9 C 0.6042(3) 0.7488(2) 0.2395(2) 0.0244(5) Uani 1 1 d . . . . .
C12 C 0.6660(4) 0.7753(3) 0.0878(2) 0.0461(7) Uani 1 1 d . . . . .
H12A H 0.622636 0.868229 0.032322 0.069 Uiso 1 1 calc R U . . .
H12B H 0.630835 0.692762 0.077533 0.069 Uiso 1 1 calc R U . . .
H12C H 0.784518 0.782072 0.055602 0.069 Uiso 1 1 calc R U . . .
C11 C 0.4201(3) 0.7364(3) 0.2927(3) 0.0340(5) Uani 1 1 d . . . . .
H11A H 0.382088 0.724574 0.389032 0.051 Uiso 1 1 calc R U . . .
H11B H 0.384805 0.650160 0.287978 0.051 Uiso 1 1 calc R U . . .
H11C H 0.374863 0.826650 0.235178 0.051 Uiso 1 1 calc R U . . .
C10 C 0.6777(3) 0.6111(3) 0.3271(3) 0.0362(6) Uani 1 1 d . . . . .
H10A H 0.795887 0.621900 0.292316 0.054 Uiso 1 1 calc R U . . .
H10B H 0.645169 0.524059 0.321961 0.054 Uiso 1 1 calc R U . . .
H10C H 0.639456 0.598451 0.423727 0.054 Uiso 1 1 calc R U . . .
C4 C 0.8516(2) 0.7131(2) 0.6713(2) 0.0204(4) Uani 1 1 d . . . . .
C3 C 0.8481(3) 0.8446(3) 0.7056(2) 0.0274(5) Uani 1 1 d . . . . .
H3A H 0.805032 0.930790 0.641744 0.041 Uiso 1 1 calc R U . . .
H3B H 0.958132 0.867823 0.696166 0.041 Uiso 1 1 calc R U . . .
H3C H 0.778937 0.819962 0.801130 0.041 Uiso 1 1 calc R U . . .
C2 C 0.9654(3) 0.7455(3) 0.5256(2) 0.0286(5) Uani 1 1 d . . . . .
H2A H 0.957625 0.664104 0.501432 0.043 Uiso 1 1 calc R U . . .
H2B H 1.076784 0.754863 0.522685 0.043 Uiso 1 1 calc R U . . .
H2C H 0.934809 0.838446 0.459038 0.043 Uiso 1 1 calc R U . . .
C1 C 0.9029(3) 0.5732(3) 0.7761(3) 0.0390(6) Uani 1 1 d . . . . .
H1A H 0.826720 0.550638 0.868951 0.058 Uiso 1 1 calc R U . . .
H1B H 1.011762 0.588514 0.775203 0.058 Uiso 1 1 calc R U . . .
H1C H 0.903414 0.490137 0.751854 0.058 Uiso 1 1 calc R U . . .
Cl1 Cl 0.85448(8) 1.19323(6) -0.03029(6) 0.04275(17) Uani 1 1 d . . . . .


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
S1 Cu2 2.2767(6) . ?
S1 C5 1.8238(19) . ?
S1 C4 1.856(2) . ?
Cu2 Cu2 2.8392(6) 2_676 ?
Cu2 Cl2 2.3459(6) 2_676 ?
Cu2 Cl2 2.4290(6) . ?
Cu2 S2 2.3096(6) . ?
S2 C7 1.815(2) . ?
S2 C9 1.852(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.462(3) . ?
C6 C6 1.190(4) 2_667 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.493(3) . ?
C8 C8 1.312(4) 2_775 ?
C8 Cl1 1.751(2) . ?
C9 C12 1.520(3) . ?
C9 C11 1.524(3) . ?
C9 C10 1.515(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C4 C3 1.518(3) . ?
C4 C2 1.525(3) . ?
C4 C1 1.519(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 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
C5 S1 Cu2 103.94(7) . . ?
C5 S1 C4 105.18(9) . . ?
C4 S1 Cu2 110.69(7) . . ?
S1 Cu2 Cu2 124.538(19) . 2_676 ?
S1 Cu2 Cl2 116.54(2) . . ?
S1 Cu2 Cl2 102.91(2) . 2_676 ?
S1 Cu2 S2 128.70(2) . . ?
Cl2 Cu2 Cu2 52.178(16) . 2_676 ?
Cl2 Cu2 Cu2 54.878(15) 2_676 2_676 ?
Cl2 Cu2 Cl2 107.056(18) 2_676 . ?
S2 Cu2 Cu2 106.751(18) . 2_676 ?
S2 Cu2 Cl2 107.65(2) . 2_676 ?
S2 Cu2 Cl2 92.521(19) . . ?
Cu2 Cl2 Cu2 72.945(18) 2_676 . ?
C7 S2 Cu2 102.55(6) . . ?
C7 S2 C9 106.31(10) . . ?
C9 S2 Cu2 112.79(7) . . ?
S1 C5 H5A 108.7 . . ?
S1 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 S1 114.42(14) . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C6 C6 C5 178.6(3) 2_667 . ?
S2 C7 H7A 108.2 . . ?
S2 C7 H7B 108.2 . . ?
H7A C7 H7B 107.3 . . ?
C8 C7 S2 116.37(15) . . ?
C8 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
C7 C8 Cl1 113.45(15) . . ?
C8 C8 C7 128.6(3) 2_775 . ?
C8 C8 Cl1 117.8(2) 2_775 . ?
C12 C9 S2 110.15(15) . . ?
C12 C9 C11 110.6(2) . . ?
C11 C9 S2 103.12(14) . . ?
C10 C9 S2 111.13(15) . . ?
C10 C9 C12 110.9(2) . . ?
C10 C9 C11 110.70(18) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C4 S1 111.74(14) . . ?
C3 C4 C2 110.55(17) . . ?
C3 C4 C1 111.21(19) . . ?
C2 C4 S1 103.75(14) . . ?
C1 C4 S1 109.45(15) . . ?
C1 C4 C2 109.89(18) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
Cu2 S1 C5 C6 169.16(13) . . . . ?
Cu2 S1 C4 C3 64.10(15) . . . . ?
Cu2 S1 C4 C2 -55.02(15) . . . . ?
Cu2 S1 C4 C1 -172.27(14) . . . . ?
Cu2 S2 C7 C8 -158.68(14) . . . . ?
Cu2 S2 C9 C12 -172.87(17) . . . . ?
Cu2 S2 C9 C11 69.08(15) . . . . ?
Cu2 S2 C9 C10 -49.55(17) . . . . ?
S2 C7 C8 C8 -129.9(3) . . . 2_775 ?
S2 C7 C8 Cl1 54.12(19) . . . . ?
C5 S1 C4 C3 -47.57(16) . . . . ?
C5 S1 C4 C2 -166.69(14) . . . . ?
C5 S1 C4 C1 76.06(17) . . . . ?
C7 S2 C9 C12 -61.2(2) . . . . ?
C7 S2 C9 C11 -179.29(14) . . . . ?
C7 S2 C9 C10 62.08(17) . . . . ?
C9 S2 C7 C8 82.72(17) . . . . ?
C4 S1 C5 C6 -74.45(17) . . . . ?

####################################################################### 
# 
# 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_CP7
_database_code_depnum_ccdc_archive 'CCDC 2326263'
loop_
_audit_author_name
_audit_author_address
'Yoann Rousselin'
;ICMUB Universite de Bourgogne
France
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-04-03
_diffrn_radiation_xray_symbol    K-L~3~
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.563(14)
 0.437(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C6) = Uanis(C7) = Uanis(C20)
Uanis(C12) = Uanis(C13) = Uanis(C14)
4.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C12(H12A,H12B), C15(H15A,H15B), C20(H20A,H20B)
4.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C24 H44 Br2 Cu2 S4'
_chemical_formula_moiety         'C24 H44 Br2 Cu2 S4'
_chemical_formula_weight         747.73
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_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, y+1/2, -z'

_vrf_STRVA01_CP7                 
;PROBLEM: Flack test results are ambiguous.
RESPONSE: During the refinement stages it was found that the crystal
was twinned by inversion with an arbitrary ratio. The TWIN instruction was 
included
in the refinement procedure alongside with a BASF parameter which refined to 
0.437(14).
;
_cell_length_a                   8.7637(14)
_cell_length_b                   15.977(2)
_cell_length_c                   11.262(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.425(5)
_cell_angle_gamma                90
_cell_volume                     1563.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    115(2)
_cell_measurement_reflns_used    1713
_cell_measurement_theta_min      2.6681
_cell_measurement_theta_max      23.9920
_exptl_crystal_description       needle
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    4.194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.679
_shelx_estimated_absorpt_T_max   0.818
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      115.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 600'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_type              'Siemens KFF Mo 2K-180'
_diffrn_source_target            Mo
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD Plate'
_diffrn_detector_type            APEX2
_diffrn_detector_area_resol_mean 8.3
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            11046
_diffrn_reflns_av_unetI/netI     0.1257
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_theta_min         2.344
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.946
_reflns_number_total             6598
_reflns_number_gt                4688
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_max     0.832
_reflns_Friedel_fraction_full    0.893
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'APEX5 (Bruker, 2023)'
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0104P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6598
_refine_ls_number_parameters     278
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.0694
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.437(14)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.563(14)
2 0.437(14)

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'
S S 0.1246 0.1234 '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'
Br Br -0.2901 2.4595 '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'

_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_
_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 0.63085(11) 0.18075(5) 0.59089(10) 0.0156(3) Uani 1 1 d . . . . .
Br2 Br 0.84510(11) 0.04277(5) 0.39060(10) 0.0141(3) Uani 1 1 d . . . . .
Cu1 Cu 0.63636(14) 0.14498(6) 0.37288(13) 0.0147(3) Uani 1 1 d . . . . .
Cu2 Cu 0.85727(14) 0.08863(6) 0.61413(13) 0.0139(3) Uani 1 1 d . . . . .
S1 S 0.3937(2) 0.11364(12) 0.2727(2) 0.0124(5) Uani 1 1 d . . . . .
S2 S 0.6601(3) 0.27243(15) 0.2743(3) 0.0128(6) Uani 1 1 d . . . . .
S3 S 1.0952(2) 0.15089(13) 0.6415(2) 0.0142(5) Uani 1 1 d . . . . .
S4 S 0.8393(3) -0.04009(15) 0.7065(3) 0.0120(6) Uani 1 1 d . . . . .
C1 C 0.3513(10) 0.0010(5) 0.2557(10) 0.013(2) Uani 1 1 d . . . . .
C2 C 0.1895(10) -0.0090(6) 0.1881(10) 0.024(3) Uani 1 1 d . . . . .
H2A H 0.114253 0.015370 0.235324 0.036 Uiso 1 1 calc R U . . .
H2B H 0.166964 -0.068632 0.174779 0.036 Uiso 1 1 calc R U . . .
H2C H 0.183453 0.019729 0.110739 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4685(12) -0.0294(7) 0.1777(11) 0.026(3) Uani 1 1 d . . . . .
H3A H 0.457611 0.002653 0.102839 0.039 Uiso 1 1 calc R U . . .
H3B H 0.451313 -0.088898 0.159645 0.039 Uiso 1 1 calc R U . . .
H3C H 0.572430 -0.021538 0.220051 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3678(13) -0.0423(5) 0.3755(10) 0.035(3) Uani 1 1 d . . . . .
H4A H 0.471337 -0.032345 0.417436 0.053 Uiso 1 1 calc R U . . .
H4B H 0.351610 -0.102521 0.363617 0.053 Uiso 1 1 calc R U . . .
H4C H 0.291253 -0.020044 0.423368 0.053 Uiso 1 1 calc R U . . .
C5 C 0.2677(9) 0.1480(5) 0.3812(9) 0.014(2) Uani 1 1 d . . . . .
H5A H 0.160724 0.129468 0.355436 0.017 Uiso 1 1 calc R U . . .
H5B H 0.302464 0.123506 0.460846 0.017 Uiso 1 1 calc R U . . .
C6 C 0.2744(9) 0.2386(5) 0.3876(9) 0.0123(13) Uani 1 1 d . . . . .
C7 C 0.2892(10) 0.3125(6) 0.3863(9) 0.0123(13) Uani 1 1 d . . . . .
C8 C 0.7564(12) 0.2583(6) 0.1392(10) 0.016(3) Uani 1 1 d . . . . .
C9 C 0.6499(12) 0.1989(7) 0.0595(11) 0.033(3) Uani 1 1 d . . . . .
H9A H 0.651192 0.143493 0.097096 0.050 Uiso 1 1 calc R U . . .
H9B H 0.685815 0.194157 -0.019060 0.050 Uiso 1 1 calc R U . . .
H9C H 0.544775 0.221057 0.049775 0.050 Uiso 1 1 calc R U . . .
C10 C 0.7654(15) 0.3426(7) 0.0766(11) 0.032(3) Uani 1 1 d . . . . .
H10A H 0.662145 0.366924 0.060428 0.048 Uiso 1 1 calc R U . . .
H10B H 0.807567 0.334573 0.000928 0.048 Uiso 1 1 calc R U . . .
H10C H 0.832358 0.380504 0.128246 0.048 Uiso 1 1 calc R U . . .
C11 C 0.9144(11) 0.2183(8) 0.1687(12) 0.030(3) Uani 1 1 d . . . . .
H11A H 0.981072 0.255384 0.221884 0.045 Uiso 1 1 calc R U . . .
H11B H 0.959794 0.209401 0.094573 0.045 Uiso 1 1 calc R U . . .
H11C H 0.904197 0.164453 0.208508 0.045 Uiso 1 1 calc R U . . .
C12 C 0.7886(11) 0.3390(6) 0.3732(10) 0.0174(15) Uani 1 1 d . . . . .
H12A H 0.764877 0.332168 0.456197 0.021 Uiso 1 1 calc R U . . .
H12B H 0.895929 0.320303 0.371146 0.021 Uiso 1 1 calc R U . . .
C13 C 0.7769(10) 0.4289(6) 0.3408(9) 0.0174(15) Uani 1 1 d . . . . .
C14 C 0.7701(10) 0.4985(6) 0.3118(9) 0.0174(15) Uani 1 1 d . . . . .
C15 C 1.2354(10) 0.0857(5) 0.7305(10) 0.023(2) Uani 1 1 d . . . . .
H15A H 1.339710 0.108608 0.727054 0.027 Uiso 1 1 calc R U . . .
H15B H 1.215607 0.087036 0.815083 0.027 Uiso 1 1 calc R U . . .
C16 C 1.1114(11) 0.2493(6) 0.7277(10) 0.015(3) Uani 1 1 d . . . . .
C17 C 1.0381(12) 0.2410(7) 0.8449(11) 0.025(3) Uani 1 1 d . . . . .
H17A H 0.930149 0.224160 0.825903 0.037 Uiso 1 1 calc R U . . .
H17B H 1.043623 0.294996 0.886575 0.037 Uiso 1 1 calc R U . . .
H17C H 1.093938 0.198702 0.896363 0.037 Uiso 1 1 calc R U . . .
C18 C 1.2782(10) 0.2772(6) 0.7518(10) 0.025(3) Uani 1 1 d . . . . .
H18A H 1.335117 0.239255 0.809919 0.037 Uiso 1 1 calc R U . . .
H18B H 1.282961 0.334230 0.784232 0.037 Uiso 1 1 calc R U . . .
H18C H 1.324072 0.276182 0.676989 0.037 Uiso 1 1 calc R U . . .
C19 C 1.0193(10) 0.3122(5) 0.6448(10) 0.023(3) Uani 1 1 d . . . . .
H19A H 1.065364 0.317219 0.570323 0.034 Uiso 1 1 calc R U . . .
H19B H 1.020679 0.366840 0.684356 0.034 Uiso 1 1 calc R U . . .
H19C H 0.912777 0.292727 0.626548 0.034 Uiso 1 1 calc R U . . .
C20 C 0.6936(11) -0.0971(6) 0.6090(10) 0.0123(13) Uani 1 1 d . . . . .
H20A H 0.591127 -0.082483 0.630959 0.015 Uiso 1 1 calc R U . . .
H20B H 0.696625 -0.078430 0.525536 0.015 Uiso 1 1 calc R U . . .
C21 C 0.7593(11) -0.0340(6) 0.8504(10) 0.013(3) Uani 1 1 d . . . . .
C22 C 0.7351(14) -0.1210(6) 0.8992(11) 0.027(3) Uani 1 1 d . . . . .
H22A H 0.653215 -0.149530 0.846865 0.040 Uiso 1 1 calc R U . . .
H22B H 0.705682 -0.116419 0.979999 0.040 Uiso 1 1 calc R U . . .
H22C H 0.830711 -0.153190 0.902220 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6089(11) 0.0151(6) 0.8373(11) 0.022(3) Uani 1 1 d . . . . .
H23A H 0.624458 0.069783 0.801418 0.032 Uiso 1 1 calc R U . . .
H23B H 0.575627 0.022966 0.916349 0.032 Uiso 1 1 calc R U . . .
H23C H 0.529756 -0.016009 0.785708 0.032 Uiso 1 1 calc R U . . .
C24 C 0.8827(11) 0.0121(6) 0.9321(11) 0.022(3) Uani 1 1 d . . . . .
H24A H 0.978862 -0.019847 0.938988 0.034 Uiso 1 1 calc R U . . .
H24B H 0.849730 0.018461 1.011503 0.034 Uiso 1 1 calc R U . . .
H24C H 0.899087 0.067490 0.898550 0.034 Uiso 1 1 calc R U . . .


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 2.5273(19) . ?
Br1 Cu2 2.4573(16) . ?
Br2 Cu1 2.4410(15) . ?
Br2 Cu2 2.6106(19) . ?
Cu1 S1 2.330(3) . ?
Cu1 S2 2.341(3) . ?
Cu2 S3 2.295(2) . ?
Cu2 S4 2.319(3) . ?
S1 C1 1.842(9) . ?
S1 C5 1.834(8) . ?
S2 C8 1.846(12) . ?
S2 C12 1.821(10) . ?
S3 C15 1.812(9) . ?
S3 C16 1.844(10) . ?
S4 C20 1.818(10) . ?
S4 C21 1.848(12) . ?
C1 C2 1.529(11) . ?
C1 C3 1.515(15) . ?
C1 C4 1.506(14) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.450(11) . ?
C6 C7 1.187(11) . ?
C7 C20 1.452(12) 2_656 ?
C8 C9 1.536(14) . ?
C8 C10 1.528(15) . ?
C8 C11 1.522(14) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.481(13) . ?
C13 C14 1.159(11) . ?
C14 C15 1.471(11) 2_756 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.546(16) . ?
C16 C18 1.519(12) . ?
C16 C19 1.528(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.520(13) . ?
C21 C23 1.525(13) . ?
C21 C24 1.517(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
Cu2 Br1 Cu1 81.46(6) . . ?
Cu1 Br2 Cu2 80.09(5) . . ?
Br2 Cu1 Br1 100.37(6) . . ?
S1 Cu1 Br1 112.85(8) . . ?
S1 Cu1 Br2 121.56(7) . . ?
S1 Cu1 S2 95.09(9) . . ?
S2 Cu1 Br1 106.13(9) . . ?
S2 Cu1 Br2 120.61(9) . . ?
Br1 Cu2 Br2 97.68(6) . . ?
S3 Cu2 Br1 117.50(8) . . ?
S3 Cu2 Br2 100.04(9) . . ?
S3 Cu2 S4 115.95(10) . . ?
S4 Cu2 Br1 118.56(9) . . ?
S4 Cu2 Br2 100.78(9) . . ?
C1 S1 Cu1 114.8(3) . . ?
C5 S1 Cu1 101.7(3) . . ?
C5 S1 C1 103.3(4) . . ?
C8 S2 Cu1 111.2(3) . . ?
C12 S2 Cu1 107.7(3) . . ?
C12 S2 C8 105.2(5) . . ?
C15 S3 Cu2 111.4(3) . . ?
C15 S3 C16 101.4(4) . . ?
C16 S3 Cu2 116.6(3) . . ?
C20 S4 Cu2 104.9(3) . . ?
C20 S4 C21 103.9(5) . . ?
C21 S4 Cu2 113.7(3) . . ?
C2 C1 S1 108.4(6) . . ?
C3 C1 S1 103.3(7) . . ?
C3 C1 C2 109.4(9) . . ?
C4 C1 S1 111.1(7) . . ?
C4 C1 C2 111.9(9) . . ?
C4 C1 C3 112.3(8) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S1 C5 H5A 110.1 . . ?
S1 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 S1 107.9(6) . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
C7 C6 C5 174.3(9) . . ?
C6 C7 C20 177.2(10) . 2_656 ?
C9 C8 S2 104.4(7) . . ?
C10 C8 S2 109.2(8) . . ?
C10 C8 C9 109.8(10) . . ?
C11 C8 S2 111.8(8) . . ?
C11 C8 C9 109.6(9) . . ?
C11 C8 C10 111.7(10) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S2 C12 H12A 108.9 . . ?
S2 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 S2 113.5(7) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C14 C13 C12 177.5(11) . . ?
C13 C14 C15 177.2(11) . 2_756 ?
S3 C15 H15A 109.2 . . ?
S3 C15 H15B 109.2 . . ?
C14 C15 S3 111.9(7) 2_746 . ?
C14 C15 H15A 109.2 2_746 . ?
C14 C15 H15B 109.2 2_746 . ?
H15A C15 H15B 107.9 . . ?
C17 C16 S3 111.3(7) . . ?
C18 C16 S3 110.6(7) . . ?
C18 C16 C17 111.6(9) . . ?
C18 C16 C19 109.7(8) . . ?
C19 C16 S3 103.9(7) . . ?
C19 C16 C17 109.4(8) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S4 C20 H20A 108.6 . . ?
S4 C20 H20B 108.6 . . ?
C7 C20 S4 114.5(6) 2_646 . ?
C7 C20 H20A 108.6 2_646 . ?
C7 C20 H20B 108.6 2_646 . ?
H20A C20 H20B 107.6 . . ?
C22 C21 S4 110.8(8) . . ?
C22 C21 C23 110.2(9) . . ?
C23 C21 S4 111.3(8) . . ?
C24 C21 S4 103.7(7) . . ?
C24 C21 C22 110.3(10) . . ?
C24 C21 C23 110.4(9) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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 C1 C2 -179.7(6) . . . . ?
Cu1 S1 C1 C3 -63.7(8) . . . . ?
Cu1 S1 C1 C4 56.9(8) . . . . ?
Cu1 S1 C5 C6 69.3(6) . . . . ?
Cu1 S2 C8 C9 61.2(7) . . . . ?
Cu1 S2 C8 C10 178.6(7) . . . . ?
Cu1 S2 C8 C11 -57.2(8) . . . . ?
Cu1 S2 C12 C13 -161.9(7) . . . . ?
Cu2 S3 C15 C14 47.7(8) . . . 2_746 ?
Cu2 S3 C16 C17 48.1(8) . . . . ?
Cu2 S3 C16 C18 172.8(6) . . . . ?
Cu2 S3 C16 C19 -69.5(7) . . . . ?
Cu2 S4 C20 C7 152.3(7) . . . 2_646 ?
Cu2 S4 C21 C22 174.0(7) . . . . ?
Cu2 S4 C21 C23 51.0(8) . . . . ?
Cu2 S4 C21 C24 -67.7(7) . . . . ?
C1 S1 C5 C6 -171.4(7) . . . . ?
C5 S1 C1 C2 70.4(8) . . . . ?
C5 S1 C1 C3 -173.6(7) . . . . ?
C5 S1 C1 C4 -53.0(8) . . . . ?
C8 S2 C12 C13 79.3(8) . . . . ?
C12 S2 C8 C9 177.6(7) . . . . ?
C12 S2 C8 C10 -65.0(9) . . . . ?
C12 S2 C8 C11 59.1(9) . . . . ?
C15 S3 C16 C17 -73.0(8) . . . . ?
C15 S3 C16 C18 51.7(8) . . . . ?
C15 S3 C16 C19 169.3(6) . . . . ?
C16 S3 C15 C14 172.4(7) . . . 2_746 ?
C20 S4 C21 C22 60.6(9) . . . . ?
C20 S4 C21 C23 -62.4(8) . . . . ?
C20 S4 C21 C24 178.9(6) . . . . ?
C21 S4 C20 C7 -88.1(8) . . . 2_646 ?

####################################################################### 
# 
# 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_CP8
_database_code_depnum_ccdc_archive 'CCDC 2326264'
loop_
_audit_author_name
_audit_author_address
'Yoann Rousselin'
;ICMUB Universite de Bourgogne
France
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-04-03
_diffrn_radiation_xray_symbol    K-L~3~
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_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:
 C1(H1A,H1B), C4(H4A,H4B)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C12 H22 Cl Cu S2'
_chemical_formula_moiety         'C12 H22 Cl Cu S2'
_chemical_formula_weight         329.40
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.0784(5)
_cell_length_b                   9.6471(4)
_cell_length_c                   13.6377(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.3257(12)
_cell_angle_gamma                90
_cell_volume                     1516.98(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      3.42
_cell_measurement_theta_max      27.426
_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_recrystallization_method 
'The material was recrystallised from acetonitrile by slow evaporation'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.865
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7656
_exptl_absorpt_correction_T_max  0.8926
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0583 before and 0.0522 after correction.
The Ratio of minimum to maximum transmission is 0.8577.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_type              ?
_diffrn_source_target            Mo
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            'Photon 100'
_diffrn_detector_area_resol_mean '1024 x 1024'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       "φ and ω scans'"
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            43880
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_theta_min         2.895
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3493
_reflns_number_gt                3037
_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       'APEX2 (Bruker, 2012)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0188P)²+0.8428P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3493
_refine_ls_number_parameters     151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0470
_refine_ls_wR_factor_gt          0.0441
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
C1 C 0.29355(14) -0.27471(15) 0.80240(11) 0.0139(3) Uani 1 1 d . . . . .
H1A H 0.364637 -0.326496 0.803385 0.017 Uiso 1 1 calc R U . . .
H1B H 0.227402 -0.319653 0.751324 0.017 Uiso 1 1 calc R U . . .
C2 C 0.30430(13) -0.13236(16) 0.76947(11) 0.0130(3) Uani 1 1 d . . . . .
C3 C 0.32203(13) -0.01828(16) 0.74401(11) 0.0127(3) Uani 1 1 d . . . . .
C4 C 0.34834(14) 0.11868(15) 0.71088(11) 0.0136(3) Uani 1 1 d . . . . .
H4A H 0.432735 0.127962 0.721516 0.016 Uiso 1 1 calc R U . . .
H4B H 0.323957 0.191826 0.751002 0.016 Uiso 1 1 calc R U . . .
C5 C 0.29049(13) 0.31939(15) 0.54384(11) 0.0125(3) Uani 1 1 d . . . . .
C6 C 0.41864(14) 0.35411(17) 0.56769(14) 0.0210(3) Uani 1 1 d . . . . .
H6A H 0.455769 0.349093 0.642022 0.032 Uiso 1 1 calc R U . . .
H6B H 0.427120 0.447990 0.543420 0.032 Uiso 1 1 calc R U . . .
H6C H 0.455585 0.287624 0.532981 0.032 Uiso 1 1 calc R U . . .
C7 C 0.23248(14) 0.41566(16) 0.60283(12) 0.0164(3) Uani 1 1 d . . . . .
H7A H 0.149910 0.392617 0.586038 0.025 Uiso 1 1 calc R U . . .
H7B H 0.240997 0.512014 0.583494 0.025 Uiso 1 1 calc R U . . .
H7C H 0.269332 0.404055 0.676782 0.025 Uiso 1 1 calc R U . . .
C8 C 0.22802(15) 0.32798(17) 0.42862(12) 0.0194(3) Uani 1 1 d . . . . .
H8A H 0.261184 0.259644 0.392194 0.029 Uiso 1 1 calc R U . . .
H8B H 0.237532 0.421173 0.403682 0.029 Uiso 1 1 calc R U . . .
H8C H 0.145322 0.308632 0.416165 0.029 Uiso 1 1 calc R U . . .
C9 C 0.11200(13) -0.19237(15) 0.39790(11) 0.0125(3) Uani 1 1 d . . . . .
C10 C 0.07141(14) -0.05463(16) 0.34406(13) 0.0179(3) Uani 1 1 d . . . . .
H10A H 0.109865 0.021919 0.388476 0.027 Uiso 1 1 calc R U . . .
H10B H -0.012772 -0.046216 0.329747 0.027 Uiso 1 1 calc R U . . .
H10C H 0.091092 -0.051167 0.279383 0.027 Uiso 1 1 calc R U . . .
C11 C 0.05205(14) -0.31276(17) 0.33045(12) 0.0178(3) Uani 1 1 d . . . . .
H11A H 0.074006 -0.313309 0.266822 0.027 Uiso 1 1 calc R U . . .
H11B H -0.032210 -0.302144 0.313928 0.027 Uiso 1 1 calc R U . . .
H11C H 0.075796 -0.400246 0.367224 0.027 Uiso 1 1 calc R U . . .
C12 C 0.08771(14) -0.19615(17) 0.50162(12) 0.0166(3) Uani 1 1 d . . . . .
H12A H 0.110235 -0.286735 0.533934 0.025 Uiso 1 1 calc R U . . .
H12B H 0.004797 -0.180909 0.491318 0.025 Uiso 1 1 calc R U . . .
H12C H 0.132512 -0.123243 0.546133 0.025 Uiso 1 1 calc R U . . .
S1 S 0.26904(3) 0.13587(4) 0.57453(3) 0.00973(8) Uani 1 1 d . . . . .
S2 S 0.27163(3) -0.21248(4) 0.42942(3) 0.01015(8) Uani 1 1 d . . . . .
Cl1 Cl 0.45367(3) 0.07956(4) 0.37732(3) 0.01187(8) Uani 1 1 d . . . . .
Cu1 Cu 0.36722(2) -0.00969(2) 0.49747(2) 0.01086(5) Uani 1 1 d . . . . .


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
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.463(2) . ?
C1 S2 1.8329(15) 4_556 ?
C2 C3 1.193(2) . ?
C3 C4 1.462(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 S1 1.8280(15) . ?
C5 C6 1.521(2) . ?
C5 C7 1.529(2) . ?
C5 C8 1.529(2) . ?
C5 S1 1.8551(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.527(2) . ?
C9 C11 1.524(2) . ?
C9 C12 1.528(2) . ?
C9 S2 1.8564(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
S1 Cu1 2.2858(4) . ?
S2 Cu1 2.3202(4) . ?
Cl1 Cu1 2.3526(4) . ?
Cl1 Cu1 2.4187(4) 3_656 ?

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
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
C2 C1 S2 113.86(11) . 4_556 ?
S2 C1 H1A 108.8 4_556 . ?
S2 C1 H1B 108.8 4_556 . ?
C3 C2 C1 174.91(16) . . ?
C2 C3 C4 177.12(16) . . ?
C3 C4 H4A 110.2 . . ?
C3 C4 H4B 110.2 . . ?
C3 C4 S1 107.47(10) . . ?
H4A C4 H4B 108.5 . . ?
S1 C4 H4A 110.2 . . ?
S1 C4 H4B 110.2 . . ?
C6 C5 C7 110.52(13) . . ?
C6 C5 C8 111.53(13) . . ?
C6 C5 S1 111.31(10) . . ?
C7 C5 C8 110.16(12) . . ?
C7 C5 S1 110.14(10) . . ?
C8 C5 S1 102.96(10) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C12 110.08(13) . . ?
C10 C9 S2 111.40(11) . . ?
C11 C9 C10 110.25(12) . . ?
C11 C9 C12 110.66(13) . . ?
C11 C9 S2 109.52(10) . . ?
C12 C9 S2 104.81(10) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 S1 C5 104.48(7) . . ?
C4 S1 Cu1 103.04(5) . . ?
C5 S1 Cu1 110.86(5) . . ?
C1 S2 C9 102.74(7) 4 . ?
C1 S2 Cu1 103.89(5) 4 . ?
C9 S2 Cu1 111.30(5) . . ?
Cu1 Cl1 Cu1 84.002(13) . 3_656 ?
S1 Cu1 S2 115.936(15) . . ?
S1 Cu1 Cl1 108.905(14) . 3_656 ?
S1 Cu1 Cl1 119.605(14) . . ?
S2 Cu1 Cl1 107.532(14) . . ?
S2 Cu1 Cl1 106.340(14) . 3_656 ?
Cl1 Cu1 Cl1 95.998(13) . 3_656 ?

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
C3 C4 S1 C5 172.29(10) . . . . ?
C3 C4 S1 Cu1 -71.78(10) . . . . ?
C6 C5 S1 C4 57.86(12) . . . . ?
C6 C5 S1 Cu1 -52.49(12) . . . . ?
C7 C5 S1 C4 -65.09(12) . . . . ?
C7 C5 S1 Cu1 -175.44(9) . . . . ?
C8 C5 S1 C4 177.46(10) . . . . ?
C8 C5 S1 Cu1 67.11(10) . . . . ?
C10 C9 S2 C1 -66.62(12) . . . 4 ?
C10 C9 S2 Cu1 44.01(11) . . . . ?
C11 C9 S2 C1 55.62(12) . . . 4 ?
C11 C9 S2 Cu1 166.25(9) . . . . ?
C12 C9 S2 C1 174.36(10) . . . 4 ?
C12 C9 S2 Cu1 -75.00(10) . . . . ?

####################################################################### 
# 
# 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_CP4
_database_code_depnum_ccdc_archive 'CCDC 2326259'
loop_
_audit_author_name
_audit_author_address
'Yoann Rousselin'
;ICMUB Universite de Bourgogne
France
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-04-03
_diffrn_radiation_xray_symbol    K-L~3~
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_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:
 C5(H5), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C6(H6A,H6B), C12(H12A,H12B), C10(H10A,H10B),
 C13(H13A,H13B), C7(H7A,H7B), C16(H16A,H16B), C15(H15A,H15B), C14(H14A,H14B),
 C4(H4A,H4B), C1(H1A,H1B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C16 H26 Cl Cu S2'
_chemical_formula_moiety         'C16 H26 Cl Cu S2'
_chemical_formula_weight         381.48
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3631(5)
_cell_length_b                   9.2959(4)
_cell_length_c                   17.5929(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.3267(13)
_cell_angle_gamma                90
_cell_volume                     1774.01(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    115.0(1)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      2.504
_cell_measurement_theta_max      27.482
_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of acetonitrile and methanol by slow evaporation'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6835
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0518 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.9167.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      115.0(1)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 600'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_type              'Siemens KFF Mo 2K-180'
_diffrn_source_target            Mo
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD Plate'
_diffrn_detector_type            APEX2
_diffrn_detector_area_resol_mean 8.3
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            33599
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_theta_min         2.886
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4063
_reflns_number_gt                3536
_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       'APEX5 (Bruker, 2023)'
_computing_cell_refinement       
;
Bruker (2013). SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
;
_computing_data_reduction        
;
Bruker (2013). SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0158P)²+0.9583P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4063
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_ref         0.0472
_refine_ls_wR_factor_gt          0.0445
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.06710(2) 0.10658(2) 0.47626(2) 0.01378(5) Uani 1 1 d . . . . .
Cl1 Cl -0.00965(3) -0.10215(3) 0.40434(2) 0.01523(7) Uani 1 1 d . . . . .
S1 S -0.02869(3) 0.30422(4) 0.40382(2) 0.01232(7) Uani 1 1 d . . . . .
S2 S 0.27830(3) 0.11780(4) 0.52463(2) 0.01343(7) Uani 1 1 d . . . . .
C8 C 0.47291(15) 0.24981(19) 0.33869(10) 0.0280(4) Uani 1 1 d . . . . .
H8A H 0.532576 0.169473 0.353512 0.034 Uiso 1 1 calc R U . . .
H8B H 0.489943 0.303641 0.294562 0.034 Uiso 1 1 calc R U . . .
C9 C 0.34212(15) 0.18946(18) 0.31076(9) 0.0240(3) Uani 1 1 d . . . . .
H9A H 0.335452 0.119792 0.267115 0.029 Uiso 1 1 calc R U . . .
H9B H 0.283183 0.268669 0.289707 0.029 Uiso 1 1 calc R U . . .
C5 C 0.32474(12) 0.21770(14) 0.44908(8) 0.0134(3) Uani 1 1 d . . . . .
H5 H 0.267659 0.301170 0.431266 0.016 Uiso 1 1 calc R U . . .
C6 C 0.45650(13) 0.27353(17) 0.47811(9) 0.0213(3) Uani 1 1 d . . . . .
H6A H 0.513817 0.192360 0.497974 0.026 Uiso 1 1 calc R U . . .
H6B H 0.464799 0.341797 0.522597 0.026 Uiso 1 1 calc R U . . .
C12 C -0.23989(12) 0.31904(15) 0.27055(8) 0.0156(3) Uani 1 1 d . . . . .
H12A H -0.205982 0.408090 0.254368 0.019 Uiso 1 1 calc R U . . .
H12B H -0.289870 0.346137 0.305786 0.019 Uiso 1 1 calc R U . . .
C10 C 0.30867(14) 0.11487(16) 0.37894(8) 0.0185(3) Uani 1 1 d . . . . .
H10A H 0.222075 0.081488 0.360102 0.022 Uiso 1 1 calc R U . . .
H10B H 0.362167 0.029678 0.396467 0.022 Uiso 1 1 calc R U . . .
C13 C -0.32139(13) 0.24143(16) 0.19652(8) 0.0181(3) Uani 1 1 d . . . . .
H13A H -0.360429 0.156801 0.213250 0.022 Uiso 1 1 calc R U . . .
H13B H -0.387747 0.307047 0.166711 0.022 Uiso 1 1 calc R U . . .
C7 C 0.48986(15) 0.34929(18) 0.40996(10) 0.0268(4) Uani 1 1 d . . . . .
H7A H 0.437007 0.435271 0.393426 0.032 Uiso 1 1 calc R U . . .
H7B H 0.576684 0.381823 0.428887 0.032 Uiso 1 1 calc R U . . .
C16 C -0.05704(13) 0.17595(16) 0.26169(8) 0.0161(3) Uani 1 1 d . . . . .
H16A H 0.010006 0.111012 0.291328 0.019 Uiso 1 1 calc R U . . .
H16B H -0.019100 0.262140 0.245636 0.019 Uiso 1 1 calc R U . . .
C11 C -0.13466(12) 0.22072(14) 0.31529(8) 0.0131(3) Uani 1 1 d . . . . .
H11 H -0.170507 0.132329 0.332084 0.016 Uiso 1 1 calc R U . . .
C15 C -0.13776(14) 0.09906(16) 0.18753(8) 0.0206(3) Uani 1 1 d . . . . .
H15A H -0.087352 0.074732 0.152110 0.025 Uiso 1 1 calc R U . . .
H15B H -0.169095 0.008152 0.203542 0.025 Uiso 1 1 calc R U . . .
C14 C -0.24630(13) 0.19241(16) 0.14226(8) 0.0196(3) Uani 1 1 d . . . . .
H14A H -0.299921 0.137065 0.097043 0.023 Uiso 1 1 calc R U . . .
H14B H -0.215319 0.277692 0.120454 0.023 Uiso 1 1 calc R U . . .
C4 C 0.29823(13) 0.24945(15) 0.60468(8) 0.0166(3) Uani 1 1 d . . . . .
H4A H 0.266521 0.207547 0.646474 0.020 Uiso 1 1 calc R U . . .
H4B H 0.387458 0.267603 0.628749 0.020 Uiso 1 1 calc R U . . .
C2 C 0.18868(12) 0.50063(15) 0.56064(8) 0.0152(3) Uani 1 1 d . . . . .
C3 C 0.23638(13) 0.38671(15) 0.57955(8) 0.0152(3) Uani 1 1 d . . . . .
C1 C 0.13024(13) 0.64099(15) 0.53792(8) 0.0164(3) Uani 1 1 d . . . . .
H1A H 0.081787 0.638020 0.480936 0.020 Uiso 1 1 calc R U . . .
H1B H 0.195425 0.714562 0.544137 0.020 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.7766(3) 3_556 ?
Cu1 Cl1 2.3785(4) 3_556 ?
Cu1 Cl1 2.3387(4) . ?
Cu1 S1 2.3148(4) . ?
Cu1 S2 2.2973(4) . ?
S1 C11 1.8332(13) . ?
S1 C1 1.8293(14) 3_566 ?
S2 C5 1.8236(14) . ?
S2 C4 1.8281(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.526(2) . ?
C8 C7 1.523(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.528(2) . ?
C5 H5 1.0000 . ?
C5 C6 1.5220(19) . ?
C5 C10 1.5282(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.532(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5348(19) . ?
C12 C11 1.5245(18) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.527(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C11 1.5283(18) . ?
C16 C15 1.530(2) . ?
C11 H11 1.0000 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.524(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.4603(19) . ?
C2 C3 1.191(2) . ?
C2 C1 1.4646(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 Cu1 54.612(10) . 3_556 ?
Cl1 Cu1 Cu1 53.279(10) 3_556 3_556 ?
Cl1 Cu1 Cl1 107.892(11) . 3_556 ?
S1 Cu1 Cu1 121.449(13) . 3_556 ?
S1 Cu1 Cl1 106.991(13) . 3_556 ?
S1 Cu1 Cl1 108.796(13) . . ?
S2 Cu1 Cu1 121.849(13) . 3_556 ?
S2 Cu1 Cl1 114.721(14) . . ?
S2 Cu1 Cl1 101.817(13) . 3_556 ?
S2 Cu1 S1 115.850(14) . . ?
Cu1 Cl1 Cu1 72.109(11) . 3_556 ?
C11 S1 Cu1 102.35(4) . . ?
C1 S1 Cu1 100.61(5) 3_566 . ?
C1 S1 C11 103.27(6) 3_566 . ?
C5 S2 Cu1 104.49(4) . . ?
C5 S2 C4 102.96(6) . . ?
C4 S2 Cu1 101.06(5) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C7 C8 C9 111.12(13) . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C8 C9 C10 111.10(13) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
S2 C5 H5 108.8 . . ?
C6 C5 S2 113.47(10) . . ?
C6 C5 H5 108.8 . . ?
C6 C5 C10 110.70(11) . . ?
C10 C5 S2 106.21(9) . . ?
C10 C5 H5 108.8 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C5 C6 C7 110.00(12) . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C11 C12 C13 109.79(11) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C5 C10 C9 110.61(12) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 C12 111.25(12) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C8 C7 C6 111.41(13) . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
H16A C16 H16B 108.2 . . ?
C11 C16 H16A 109.6 . . ?
C11 C16 H16B 109.6 . . ?
C11 C16 C15 110.11(11) . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
S1 C11 H11 108.6 . . ?
C12 C11 S1 113.61(9) . . ?
C12 C11 C16 110.65(11) . . ?
C12 C11 H11 108.6 . . ?
C16 C11 S1 106.60(9) . . ?
C16 C11 H11 108.6 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C14 C15 C16 111.46(12) . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 C13 111.05(12) . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
S2 C4 H4A 108.7 . . ?
S2 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C3 C4 S2 114.44(9) . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C3 C2 C1 179.64(14) . . ?
C2 C3 C4 178.09(15) . . ?
S1 C1 H1A 108.8 3_566 . ?
S1 C1 H1B 108.8 3_566 . ?
C2 C1 S1 113.92(10) . 3_566 ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?

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 S1 C11 C12 160.24(9) . . . . ?
Cu1 S1 C11 C16 -77.62(9) . . . . ?
Cu1 S2 C5 C6 164.27(9) . . . . ?
Cu1 S2 C5 C10 -73.90(9) . . . . ?
Cu1 S2 C4 C3 -55.40(11) . . . . ?
S2 C5 C6 C7 177.19(10) . . . . ?
S2 C5 C10 C9 178.53(10) . . . . ?
C8 C9 C10 C5 56.08(17) . . . . ?
C9 C8 C7 C6 55.45(19) . . . . ?
C5 S2 C4 C3 52.45(12) . . . . ?
C5 C6 C7 C8 -56.83(17) . . . . ?
C6 C5 C10 C9 -57.88(16) . . . . ?
C12 C13 C14 C15 55.26(16) . . . . ?
C10 C5 C6 C7 57.89(16) . . . . ?
C13 C12 C11 S1 178.55(9) . . . . ?
C13 C12 C11 C16 58.68(15) . . . . ?
C7 C8 C9 C10 -54.91(19) . . . . ?
C16 C15 C14 C13 -54.93(16) . . . . ?
C11 C12 C13 C14 -57.04(15) . . . . ?
C11 C16 C15 C14 56.35(16) . . . . ?
C15 C16 C11 S1 177.60(9) . . . . ?
C15 C16 C11 C12 -58.41(15) . . . . ?
C4 S2 C5 C6 59.03(11) . . . . ?
C4 S2 C5 C10 -179.14(9) . . . . ?
C1 S1 C11 C12 56.04(11) 3_566 . . . ?
C1 S1 C11 C16 178.18(9) 3_566 . . . ?

####################################################################### 
# 
# 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_CP5
_database_code_depnum_ccdc_archive 'CCDC 2326261'
loop_
_audit_author_name
_audit_author_address
'Carsten Strohmann'
;Technische Universitat Dortmund
Germany
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-04-03
_diffrn_radiation_xray_symbol    K-L~3~
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.02(2)
 -0.02(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C8(H8A,H8B), C17(H17A,H17B), C20(H20A,H20B)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C24 H44 Cu4 I4 S4'
_chemical_formula_moiety         'C24 H44 Cu4 I4 S4'
_chemical_formula_weight         1222.59
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_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+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.9428(8)
_cell_length_b                   18.9973(17)
_cell_length_c                   19.2437(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3634.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    9064
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      34.88
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.234
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.081
_exptl_absorpt_coefficient_mu    5.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2876
_exptl_absorpt_correction_T_max  0.5105
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1205 before and 0.0601 after correction. The Ratio of minimum to maximum transmission is 0.5634. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.492
_shelx_estimated_absorpt_T_max   0.644
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_type              ?
_diffrn_source_target            Mo
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            32078
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_theta_min         2.144
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8319
_reflns_number_gt                7981
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+0.3929P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8319
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0732
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.079
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.02(2)
2 -0.02(2)

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'

_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_
_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 0.64185(4) 0.29316(2) 0.80675(2) 0.01591(10) Uani 1 1 d . . . . .
I2 I 0.29449(4) 0.43272(2) 0.82572(2) 0.01525(10) Uani 1 1 d . . . . .
I3 I 0.57998(4) 0.45973(2) 0.65234(2) 0.01778(10) Uani 1 1 d . . . . .
I4 I 0.29899(4) 0.28527(2) 0.65417(2) 0.01513(10) Uani 1 1 d . . . . .
Cu1 Cu 0.55709(8) 0.32204(5) 0.67543(5) 0.01842(18) Uani 1 1 d . . . . .
Cu2 Cu 0.33538(9) 0.41945(4) 0.68933(4) 0.01811(18) Uani 1 1 d . . . . .
Cu3 Cu 0.55541(9) 0.42344(5) 0.78849(5) 0.01868(18) Uani 1 1 d . . . . .
Cu4 Cu 0.38014(9) 0.30469(5) 0.78538(5) 0.01785(18) Uani 1 1 d . . . . .
S1 S 0.33195(17) 0.00859(9) 0.64668(9) 0.0177(3) Uani 1 1 d . . . . .
S2 S 0.68104(17) 0.25033(9) 0.60147(9) 0.0167(3) Uani 1 1 d . . . . .
S3 S 0.16477(16) 0.48889(9) 0.64367(9) 0.0150(3) Uani 1 1 d . . . . .
S4 S -0.26534(17) 0.71131(9) 0.66307(8) 0.0160(3) Uani 1 1 d . . . . .
C1 C 0.1469(7) -0.0034(4) 0.6517(4) 0.0180(14) Uani 1 1 d . . . . .
C2 C 0.1169(8) -0.0629(4) 0.6007(4) 0.0280(17) Uani 1 1 d . . . . .
H2A H 0.143408 -0.048425 0.553773 0.042 Uiso 1 1 calc R U . . .
H2B H 0.020486 -0.073429 0.601448 0.042 Uiso 1 1 calc R U . . .
H2C H 0.167730 -0.104915 0.614172 0.042 Uiso 1 1 calc R U . . .
C3 C 0.1030(8) -0.0230(5) 0.7249(4) 0.0286(18) Uani 1 1 d . . . . .
H3A H 0.140353 -0.069115 0.737153 0.043 Uiso 1 1 calc R U . . .
H3B H 0.004593 -0.025060 0.726947 0.043 Uiso 1 1 calc R U . . .
H3C H 0.135789 0.012468 0.757740 0.043 Uiso 1 1 calc R U . . .
C4 C 0.0745(7) 0.0637(4) 0.6283(4) 0.0272(17) Uani 1 1 d . . . . .
H4A H 0.092572 0.101562 0.661645 0.041 Uiso 1 1 calc R U . . .
H4B H -0.022483 0.054907 0.626139 0.041 Uiso 1 1 calc R U . . .
H4C H 0.107258 0.077555 0.582294 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3572(7) 0.0881(4) 0.6995(4) 0.0216(15) Uani 1 1 d . . . . .
H5A H 0.290220 0.124370 0.686491 0.026 Uiso 1 1 calc R U . . .
H5B H 0.344766 0.076776 0.749341 0.026 Uiso 1 1 calc R U . . .
C6 C 0.4944(7) 0.1154(4) 0.6879(4) 0.0215(15) Uani 1 1 d . . . . .
C7 C 0.6004(8) 0.1400(4) 0.6759(4) 0.0197(14) Uani 1 1 d . . . . .
C8 C 0.7251(7) 0.1756(4) 0.6565(4) 0.0199(15) Uani 1 1 d . . . . .
H8A H 0.784735 0.142893 0.630985 0.024 Uiso 1 1 calc R U . . .
H8B H 0.772863 0.192097 0.698603 0.024 Uiso 1 1 calc R U . . .
C9 C 0.8466(7) 0.2908(4) 0.5803(4) 0.0183(14) Uani 1 1 d . . . . .
C10 C 0.9044(7) 0.3272(4) 0.6434(4) 0.0234(16) Uani 1 1 d . . . . .
H10A H 0.842034 0.363830 0.659204 0.035 Uiso 1 1 calc R U . . .
H10B H 0.990888 0.348724 0.631305 0.035 Uiso 1 1 calc R U . . .
H10C H 0.917799 0.292760 0.680676 0.035 Uiso 1 1 calc R U . . .
C11 C 0.8135(8) 0.3433(4) 0.5225(4) 0.0236(16) Uani 1 1 d . . . . .
H11A H 0.775060 0.318123 0.482701 0.035 Uiso 1 1 calc R U . . .
H11B H 0.895854 0.367563 0.507970 0.035 Uiso 1 1 calc R U . . .
H11C H 0.748353 0.377898 0.539651 0.035 Uiso 1 1 calc R U . . .
C12 C 0.9412(7) 0.2336(4) 0.5528(4) 0.0230(16) Uani 1 1 d . . . . .
H12A H 0.969445 0.203197 0.591301 0.034 Uiso 1 1 calc R U . . .
H12B H 1.020430 0.255641 0.531791 0.034 Uiso 1 1 calc R U . . .
H12C H 0.894164 0.205351 0.517827 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1867(7) 0.5049(4) 0.5489(4) 0.0170(14) Uani 1 1 d . . . . .
C14 C 0.0551(7) 0.5359(4) 0.5212(4) 0.0236(16) Uani 1 1 d . . . . .
H14A H -0.018704 0.502855 0.529853 0.035 Uiso 1 1 calc R U . . .
H14B H 0.063347 0.544161 0.471066 0.035 Uiso 1 1 calc R U . . .
H14C H 0.036394 0.580551 0.544764 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3030(7) 0.5544(4) 0.5350(4) 0.0255(16) Uani 1 1 d . . . . .
H15A H 0.281014 0.601337 0.552656 0.038 Uiso 1 1 calc R U . . .
H15B H 0.319443 0.556947 0.484824 0.038 Uiso 1 1 calc R U . . .
H15C H 0.383840 0.536790 0.558395 0.038 Uiso 1 1 calc R U . . .
C16 C 0.2131(9) 0.4330(4) 0.5176(4) 0.0264(17) Uani 1 1 d . . . . .
H16A H 0.302520 0.416627 0.531729 0.040 Uiso 1 1 calc R U . . .
H16B H 0.208991 0.436188 0.466862 0.040 Uiso 1 1 calc R U . . .
H16C H 0.144919 0.399692 0.534107 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1907(7) 0.5746(3) 0.6858(4) 0.0193(14) Uani 1 1 d . . . . .
H17A H 0.201979 0.566471 0.736297 0.023 Uiso 1 1 calc R U . . .
H17B H 0.276126 0.594641 0.668282 0.023 Uiso 1 1 calc R U . . .
C18 C 0.0850(7) 0.6273(4) 0.6763(4) 0.0189(14) Uani 1 1 d . . . . .
C19 C 0.0058(7) 0.6744(4) 0.6737(4) 0.0186(14) Uani 1 1 d . . . . .
C20 C -0.0872(7) 0.7350(4) 0.6722(4) 0.0200(14) Uani 1 1 d . . . . .
H20A H -0.061743 0.765989 0.632945 0.024 Uiso 1 1 calc R U . . .
H20B H -0.075734 0.762299 0.715569 0.024 Uiso 1 1 calc R U . . .
C21 C -0.2934(7) 0.7074(4) 0.5676(3) 0.0184(14) Uani 1 1 d . . . . .
C22 C -0.1834(7) 0.6624(4) 0.5347(4) 0.0243(16) Uani 1 1 d . . . . .
H22A H -0.095789 0.684770 0.542286 0.036 Uiso 1 1 calc R U . . .
H22B H -0.200157 0.658019 0.484749 0.036 Uiso 1 1 calc R U . . .
H22C H -0.183681 0.615598 0.556091 0.036 Uiso 1 1 calc R U . . .
C23 C -0.4296(8) 0.6715(4) 0.5608(4) 0.0247(16) Uani 1 1 d . . . . .
H23A H -0.424236 0.623853 0.580175 0.037 Uiso 1 1 calc R U . . .
H23B H -0.454785 0.668830 0.511653 0.037 Uiso 1 1 calc R U . . .
H23C H -0.497408 0.698632 0.586254 0.037 Uiso 1 1 calc R U . . .
C24 C -0.2953(9) 0.7808(4) 0.5360(4) 0.0274(17) Uani 1 1 d . . . . .
H24A H -0.370684 0.807552 0.555369 0.041 Uiso 1 1 calc R U . . .
H24B H -0.305708 0.777098 0.485477 0.041 Uiso 1 1 calc R U . . .
H24C H -0.210680 0.804876 0.546740 0.041 Uiso 1 1 calc R U . . .


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 2.7199(10) . ?
I1 Cu3 2.6434(10) . ?
I1 Cu4 2.6435(10) . ?
I2 Cu2 2.6679(10) . ?
I2 Cu3 2.6971(10) . ?
I2 Cu4 2.6914(10) . ?
I3 Cu1 2.6628(10) . ?
I3 Cu2 2.6470(10) . ?
I3 Cu3 2.7202(10) . ?
I4 Cu1 2.6910(10) . ?
I4 Cu2 2.6621(10) . ?
I4 Cu4 2.6764(10) . ?
Cu1 Cu2 2.8905(12) . ?
Cu1 Cu3 2.9060(13) . ?
Cu1 Cu4 2.7715(13) . ?
Cu1 S2 2.3239(19) . ?
Cu2 Cu3 2.9039(12) . ?
Cu2 Cu4 2.8927(12) . ?
Cu2 S3 2.3216(18) . ?
Cu3 Cu4 2.8512(12) . ?
Cu3 S1 2.330(2) 3_656 ?
Cu4 S4 2.3311(19) 3_546 ?
S1 C1 1.857(7) . ?
S1 C5 1.839(7) . ?
S2 C8 1.824(7) . ?
S2 C9 1.862(7) . ?
S3 C13 1.861(7) . ?
S3 C17 1.837(7) . ?
S4 C20 1.836(7) . ?
S4 C21 1.860(7) . ?
C1 C2 1.525(10) . ?
C1 C3 1.521(10) . ?
C1 C4 1.531(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.476(10) . ?
C6 C7 1.176(11) . ?
C7 C8 1.461(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.511(10) . ?
C9 C11 1.531(10) . ?
C9 C12 1.531(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.532(10) . ?
C13 C15 1.514(10) . ?
C13 C16 1.515(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.463(10) . ?
C18 C19 1.192(10) . ?
C19 C20 1.477(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.525(10) . ?
C21 C23 1.522(10) . ?
C21 C24 1.520(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
Cu3 I1 Cu1 65.60(3) . . ?
Cu3 I1 Cu4 65.27(3) . . ?
Cu4 I1 Cu1 62.21(3) . . ?
Cu2 I2 Cu3 65.54(3) . . ?
Cu2 I2 Cu4 65.33(3) . . ?
Cu4 I2 Cu3 63.89(3) . . ?
Cu1 I3 Cu3 65.33(3) . . ?
Cu2 I3 Cu1 65.96(3) . . ?
Cu2 I3 Cu3 65.49(3) . . ?
Cu2 I4 Cu1 65.36(3) . . ?
Cu2 I4 Cu4 65.62(3) . . ?
Cu4 I4 Cu1 62.18(3) . . ?
I1 Cu1 Cu2 106.23(4) . . ?
I1 Cu1 Cu3 55.93(3) . . ?
I1 Cu1 Cu4 57.54(3) . . ?
I3 Cu1 I1 109.07(3) . . ?
I3 Cu1 I4 108.13(3) . . ?
I3 Cu1 Cu2 56.75(3) . . ?
I3 Cu1 Cu3 58.29(3) . . ?
I3 Cu1 Cu4 107.36(4) . . ?
I4 Cu1 I1 112.60(3) . . ?
I4 Cu1 Cu2 56.84(3) . . ?
I4 Cu1 Cu3 106.29(3) . . ?
I4 Cu1 Cu4 58.65(3) . . ?
Cu2 Cu1 Cu3 60.13(3) . . ?
Cu4 Cu1 Cu2 61.40(3) . . ?
Cu4 Cu1 Cu3 60.23(3) . . ?
S2 Cu1 I1 106.64(5) . . ?
S2 Cu1 I3 115.36(6) . . ?
S2 Cu1 I4 105.10(5) . . ?
S2 Cu1 Cu2 146.76(6) . . ?
S2 Cu1 Cu3 148.23(6) . . ?
S2 Cu1 Cu4 137.27(6) . . ?
I2 Cu2 Cu1 105.53(3) . . ?
I2 Cu2 Cu3 57.71(3) . . ?
I2 Cu2 Cu4 57.73(3) . . ?
I3 Cu2 I2 112.16(3) . . ?
I3 Cu2 I4 109.47(3) . . ?
I3 Cu2 Cu1 57.28(3) . . ?
I3 Cu2 Cu3 58.47(3) . . ?
I3 Cu2 Cu4 104.38(3) . . ?
I4 Cu2 I2 108.65(3) . . ?
I4 Cu2 Cu1 57.80(3) . . ?
I4 Cu2 Cu3 107.12(3) . . ?
I4 Cu2 Cu4 57.43(3) . . ?
Cu1 Cu2 Cu3 60.20(3) . . ?
Cu1 Cu2 Cu4 57.27(3) . . ?
Cu4 Cu2 Cu3 58.93(3) . . ?
S3 Cu2 I2 101.96(5) . . ?
S3 Cu2 I3 113.91(5) . . ?
S3 Cu2 I4 110.40(5) . . ?
S3 Cu2 Cu1 152.37(6) . . ?
S3 Cu2 Cu3 141.66(6) . . ?
S3 Cu2 Cu4 141.49(6) . . ?
I1 Cu3 I2 109.80(3) . . ?
I1 Cu3 I3 109.64(3) . . ?
I1 Cu3 Cu1 58.47(3) . . ?
I1 Cu3 Cu2 107.93(4) . . ?
I1 Cu3 Cu4 57.37(3) . . ?
I2 Cu3 I3 109.00(3) . . ?
I2 Cu3 Cu1 104.35(3) . . ?
I2 Cu3 Cu2 56.75(3) . . ?
I2 Cu3 Cu4 57.96(3) . . ?
I3 Cu3 Cu1 56.38(3) . . ?
I3 Cu3 Cu2 56.04(3) . . ?
I3 Cu3 Cu4 103.60(4) . . ?
Cu2 Cu3 Cu1 59.67(3) . . ?
Cu4 Cu3 Cu1 57.55(3) . . ?
Cu4 Cu3 Cu2 60.34(3) . . ?
S1 Cu3 I1 115.00(6) 3_656 . ?
S1 Cu3 I2 105.95(5) 3_656 . ?
S1 Cu3 I3 107.25(6) 3_656 . ?
S1 Cu3 Cu1 149.14(6) 3_656 . ?
S1 Cu3 Cu2 137.06(6) 3_656 . ?
S1 Cu3 Cu4 148.70(6) 3_656 . ?
I1 Cu4 I2 109.97(3) . . ?
I1 Cu4 I4 115.60(3) . . ?
I1 Cu4 Cu1 60.25(3) . . ?
I1 Cu4 Cu2 108.26(3) . . ?
I1 Cu4 Cu3 57.36(3) . . ?
I2 Cu4 Cu1 108.27(4) . . ?
I2 Cu4 Cu2 56.94(3) . . ?
I2 Cu4 Cu3 58.15(3) . . ?
I4 Cu4 I2 107.54(3) . . ?
I4 Cu4 Cu1 59.17(3) . . ?
I4 Cu4 Cu2 56.95(3) . . ?
I4 Cu4 Cu3 108.25(4) . . ?
Cu1 Cu4 Cu2 61.33(3) . . ?
Cu1 Cu4 Cu3 62.22(3) . . ?
Cu3 Cu4 Cu2 60.73(3) . . ?
S4 Cu4 I1 110.65(5) 3_546 . ?
S4 Cu4 I2 114.21(5) 3_546 . ?
S4 Cu4 I4 98.57(5) 3_546 . ?
S4 Cu4 Cu1 136.57(6) 3_546 . ?
S4 Cu4 Cu2 140.37(6) 3_546 . ?
S4 Cu4 Cu3 153.18(6) 3_546 . ?
C1 S1 Cu3 111.3(2) . 3_646 ?
C5 S1 Cu3 102.1(3) . 3_646 ?
C5 S1 C1 102.0(3) . . ?
C8 S2 Cu1 103.2(2) . . ?
C8 S2 C9 103.6(3) . . ?
C9 S2 Cu1 111.1(2) . . ?
C13 S3 Cu2 112.2(2) . . ?
C17 S3 Cu2 103.5(2) . . ?
C17 S3 C13 105.7(3) . . ?
C20 S4 Cu4 104.2(2) . 3_556 ?
C20 S4 C21 104.4(3) . . ?
C21 S4 Cu4 112.2(2) . 3_556 ?
C2 C1 S1 104.5(5) . . ?
C2 C1 C4 109.6(6) . . ?
C3 C1 S1 111.2(5) . . ?
C3 C1 C2 111.0(6) . . ?
C3 C1 C4 110.0(6) . . ?
C4 C1 S1 110.4(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S1 C5 H5A 109.8 . . ?
S1 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 S1 109.3(5) . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
C7 C6 C5 176.0(8) . . ?
C6 C7 C8 174.2(8) . . ?
S2 C8 H8A 110.1 . . ?
S2 C8 H8B 110.1 . . ?
C7 C8 S2 107.8(5) . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.5 . . ?
C10 C9 S2 110.5(5) . . ?
C10 C9 C11 111.6(6) . . ?
C10 C9 C12 111.7(6) . . ?
C11 C9 S2 103.7(5) . . ?
C12 C9 S2 109.0(5) . . ?
C12 C9 C11 110.1(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 S3 107.7(5) . . ?
C15 C13 S3 111.4(5) . . ?
C15 C13 C14 110.6(6) . . ?
C15 C13 C16 110.9(6) . . ?
C16 C13 S3 105.2(5) . . ?
C16 C13 C14 110.9(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S3 C17 H17A 108.1 . . ?
S3 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
C18 C17 S3 116.8(5) . . ?
C18 C17 H17A 108.1 . . ?
C18 C17 H17B 108.1 . . ?
C19 C18 C17 173.1(8) . . ?
C18 C19 C20 177.1(8) . . ?
S4 C20 H20A 108.6 . . ?
S4 C20 H20B 108.6 . . ?
C19 C20 S4 114.5(5) . . ?
C19 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C22 C21 S4 108.9(5) . . ?
C23 C21 S4 103.6(5) . . ?
C23 C21 C22 110.5(6) . . ?
C24 C21 S4 111.2(5) . . ?
C24 C21 C22 110.9(6) . . ?
C24 C21 C23 111.4(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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 S2 C8 C7 64.1(5) . . . . ?
Cu1 S2 C9 C10 38.4(6) . . . . ?
Cu1 S2 C9 C11 -81.3(5) . . . . ?
Cu1 S2 C9 C12 161.4(4) . . . . ?
Cu2 S3 C13 C14 167.2(4) . . . . ?
Cu2 S3 C13 C15 -71.3(5) . . . . ?
Cu2 S3 C13 C16 48.9(5) . . . . ?
Cu2 S3 C17 C18 -170.3(5) . . . . ?
Cu3 S1 C1 C2 -79.3(5) 3_646 . . . ?
Cu3 S1 C1 C3 40.5(6) 3_646 . . . ?
Cu3 S1 C1 C4 162.9(5) 3_646 . . . ?
Cu3 S1 C5 C6 78.2(5) 3_646 . . . ?
Cu4 S4 C20 C19 153.5(5) 3_556 . . . ?
Cu4 S4 C21 C22 161.7(4) 3_556 . . . ?
Cu4 S4 C21 C23 -80.6(5) 3_556 . . . ?
Cu4 S4 C21 C24 39.2(6) 3_556 . . . ?
C1 S1 C5 C6 -166.6(5) . . . . ?
C5 S1 C1 C2 172.5(5) . . . . ?
C5 S1 C1 C3 -67.6(6) . . . . ?
C5 S1 C1 C4 54.7(6) . . . . ?
C8 S2 C9 C10 -71.8(6) . . . . ?
C8 S2 C9 C11 168.5(5) . . . . ?
C8 S2 C9 C12 51.2(6) . . . . ?
C9 S2 C8 C7 -179.9(5) . . . . ?
C13 S3 C17 C18 71.5(6) . . . . ?
C17 S3 C13 C14 -80.6(6) . . . . ?
C17 S3 C13 C15 40.9(6) . . . . ?
C17 S3 C13 C16 161.1(5) . . . . ?
C20 S4 C21 C22 49.5(6) . . . . ?
C20 S4 C21 C23 167.2(5) . . . . ?
C20 S4 C21 C24 -73.0(6) . . . . ?
C21 S4 C20 C19 -88.7(6) . . . . ?

####################################################################### 
# 
# 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_CP6
_database_code_depnum_ccdc_archive 'CCDC 2326262'
loop_
_audit_author_name
_audit_author_address
'Carsten Strohmann'
;Technische Universitat Dortmund
Germany
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-04-03
_diffrn_radiation_xray_symbol    K-L~3~
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_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:
 C5(H5A,H5B), C8(H8A,H8B)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C12 H22 Cu I S2'
_chemical_formula_moiety         'C12 H22 Cu I S2'
_chemical_formula_weight         420.85
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.4251(3)
_cell_length_b                   16.2605(4)
_cell_length_c                   8.8793(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.6380(10)
_cell_angle_gamma                90
_cell_volume                     1626.29(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    9835
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      36.27
_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.073
_exptl_absorpt_coefficient_mu    3.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3313
_exptl_absorpt_correction_T_max  0.4383
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0880 before and 0.0484 after correction. The Ratio of minimum to maximum transmission is 0.7884. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.456
_shelx_estimated_absorpt_T_max   0.786
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_type              ?
_diffrn_source_target            Mo
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            25701
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_theta_min         2.200
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3733
_reflns_number_gt                3552
_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       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0196P)²+1.3760P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3733
_refine_ls_number_parameters     151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0176
_refine_ls_wR_factor_ref         0.0438
_refine_ls_wR_factor_gt          0.0430
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.289
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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 0.09087(2) 0.42614(2) 0.37409(2) 0.01624(4) Uani 1 1 d . . . . .
Cu1 Cu 0.13404(2) 0.52995(2) 0.59964(2) 0.01606(6) Uani 1 1 d . . . . .
S1 S 0.24500(4) 0.49456(3) 0.83588(5) 0.01595(9) Uani 1 1 d . . . . .
S2 S 0.22702(4) 0.84373(3) 1.06974(5) 0.01522(9) Uani 1 1 d . . . . .
C1 C 0.24909(18) 0.38332(12) 0.8798(2) 0.0193(4) Uani 1 1 d . . . . .
C2 C 0.1248(2) 0.34836(15) 0.8643(3) 0.0381(6) Uani 1 1 d . . . . .
H2A H 0.086180 0.369504 0.947016 0.057 Uiso 1 1 calc R U . . .
H2B H 0.128974 0.288229 0.870304 0.057 Uiso 1 1 calc R U . . .
H2C H 0.078833 0.364737 0.765654 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3163(2) 0.34595(14) 0.7622(2) 0.0297(5) Uani 1 1 d . . . . .
H3A H 0.271529 0.355175 0.659397 0.045 Uiso 1 1 calc R U . . .
H3B H 0.326017 0.286728 0.780654 0.045 Uiso 1 1 calc R U . . .
H3C H 0.394548 0.371878 0.770717 0.045 Uiso 1 1 calc R U . . .
C4 C 0.3186(2) 0.37046(15) 1.0403(2) 0.0326(5) Uani 1 1 d . . . . .
H4A H 0.396967 0.396132 1.047982 0.049 Uiso 1 1 calc R U . . .
H4B H 0.328051 0.311422 1.060989 0.049 Uiso 1 1 calc R U . . .
H4C H 0.275395 0.395564 1.115057 0.049 Uiso 1 1 calc R U . . .
C5 C 0.15248(19) 0.53377(12) 0.9686(2) 0.0206(4) Uani 1 1 d . . . . .
H5A H 0.071325 0.510890 0.942372 0.025 Uiso 1 1 calc R U . . .
H5B H 0.185841 0.516450 1.073937 0.025 Uiso 1 1 calc R U . . .
C6 C 0.14775(18) 0.62318(12) 0.9601(2) 0.0198(4) Uani 1 1 d . . . . .
C7 C 0.14033(17) 0.69579(12) 0.9478(2) 0.0186(4) Uani 1 1 d . . . . .
C8 C 0.12558(18) 0.78457(12) 0.9307(2) 0.0194(4) Uani 1 1 d . . . . .
H8A H 0.043034 0.799094 0.940532 0.023 Uiso 1 1 calc R U . . .
H8B H 0.137683 0.800401 0.826797 0.023 Uiso 1 1 calc R U . . .
C9 C 0.36357(17) 0.85262(12) 0.9832(2) 0.0181(4) Uani 1 1 d . . . . .
C10 C 0.3395(2) 0.89897(15) 0.8325(2) 0.0268(5) Uani 1 1 d . . . . .
H10A H 0.285109 0.866897 0.757716 0.040 Uiso 1 1 calc R U . . .
H10B H 0.414313 0.907537 0.794530 0.040 Uiso 1 1 calc R U . . .
H10C H 0.303485 0.952345 0.848012 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4127(2) 0.76721(14) 0.9614(3) 0.0281(5) Uani 1 1 d . . . . .
H11A H 0.425027 0.737812 1.059098 0.042 Uiso 1 1 calc R U . . .
H11B H 0.488527 0.772161 0.924326 0.042 Uiso 1 1 calc R U . . .
H11C H 0.356205 0.736676 0.886610 0.042 Uiso 1 1 calc R U . . .
C12 C 0.4489(2) 0.90092(15) 1.1013(3) 0.0296(5) Uani 1 1 d . . . . .
H12A H 0.416826 0.956093 1.112206 0.044 Uiso 1 1 calc R U . . .
H12B H 0.526098 0.905336 1.067711 0.044 Uiso 1 1 calc R U . . .
H12C H 0.458552 0.872372 1.199779 0.044 Uiso 1 1 calc R U . . .


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 2.6025(3) . ?
I1 Cu1 2.7143(3) 3_566 ?
Cu1 S1 2.3340(5) . ?
Cu1 S2 2.3480(5) 4_575 ?
S1 C1 1.849(2) . ?
S1 C5 1.825(2) . ?
S2 C8 1.820(2) . ?
S2 C9 1.856(2) . ?
C1 C2 1.514(3) . ?
C1 C3 1.523(3) . ?
C1 C4 1.525(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.456(3) . ?
C6 C7 1.187(3) . ?
C7 C8 1.458(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.521(3) . ?
C9 C11 1.523(3) . ?
C9 C12 1.524(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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 79.831(8) . 3_566 ?
I1 Cu1 I1 100.169(8) . 3_566 ?
S1 Cu1 I1 111.540(15) . 3_566 ?
S1 Cu1 I1 122.422(15) . . ?
S1 Cu1 S2 97.433(18) . 4_575 ?
S2 Cu1 I1 103.435(14) 4_575 3_566 ?
S2 Cu1 I1 120.763(14) 4_575 . ?
C1 S1 Cu1 114.93(7) . . ?
C5 S1 Cu1 102.01(7) . . ?
C5 S1 C1 101.68(9) . . ?
C8 S2 Cu1 106.87(7) . 4_576 ?
C8 S2 C9 104.15(9) . . ?
C9 S2 Cu1 113.96(6) . 4_576 ?
C2 C1 S1 110.96(14) . . ?
C2 C1 C3 111.14(19) . . ?
C2 C1 C4 111.53(19) . . ?
C3 C1 S1 104.09(14) . . ?
C3 C1 C4 110.06(17) . . ?
C4 C1 S1 108.79(15) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S1 C5 H5A 109.7 . . ?
S1 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 S1 109.63(14) . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
C7 C6 C5 177.2(2) . . ?
C6 C7 C8 177.5(2) . . ?
S2 C8 H8A 108.8 . . ?
S2 C8 H8B 108.8 . . ?
C7 C8 S2 113.79(14) . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 S2 111.23(14) . . ?
C10 C9 C11 110.86(17) . . ?
C10 C9 C12 110.53(18) . . ?
C11 C9 S2 109.58(14) . . ?
C11 C9 C12 110.53(18) . . ?
C12 C9 S2 103.92(14) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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 C1 C2 -53.82(17) . . . . ?
Cu1 S1 C1 C3 65.80(15) . . . . ?
Cu1 S1 C1 C4 -176.88(13) . . . . ?
Cu1 S1 C5 C6 -66.17(14) . . . . ?
Cu1 S2 C8 C7 -153.53(13) 4_576 . . . ?
Cu1 S2 C9 C10 -54.08(16) 4_576 . . . ?
Cu1 S2 C9 C11 -177.01(12) 4_576 . . . ?
Cu1 S2 C9 C12 64.86(15) 4_576 . . . ?
C1 S1 C5 C6 174.89(14) . . . . ?
C5 S1 C1 C2 55.47(18) . . . . ?
C5 S1 C1 C3 175.10(14) . . . . ?
C5 S1 C1 C4 -67.59(16) . . . . ?
C8 S2 C9 C10 61.99(16) . . . . ?
C8 S2 C9 C11 -60.93(16) . . . . ?
C8 S2 C9 C12 -179.07(14) . . . . ?
C9 S2 C8 C7 85.53(16) . . . . ?

####################################################################### 
# 
# 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_CP9
_database_code_depnum_ccdc_archive 'CCDC 2326265'
loop_
_audit_author_name
_audit_author_address
'Yoann Rousselin'
;ICMUB Universite de Bourgogne
France
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-04-03
_diffrn_radiation_xray_symbol    K-L~3~
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_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:
 C7(H7A,H7B)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C8 H14 Br2 Cu N S'
_chemical_formula_moiety         'C8 H14 Br2 Cu N S'
_chemical_formula_weight         379.62
_chemical_melting_point          ?
_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'
_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.1661(4)
_cell_length_b                   10.2416(5)
_cell_length_c                   15.1301(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.034(2)
_cell_angle_gamma                90
_cell_volume                     1252.97(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    2923
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      29.27
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.334
_exptl_crystal_size_min          0.192
_exptl_absorpt_coefficient_mu    8.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2944
_exptl_absorpt_correction_T_max  0.5662
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1077 before and 0.0499 after correction. The Ratio of minimum to maximum transmission is 0.5200. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.123
_shelx_estimated_absorpt_T_max   0.300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_type              ?
_diffrn_source_target            Mo
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            10454
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_theta_min         2.409
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2860
_reflns_number_gt                2559
_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       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0140P)²+1.2812P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2860
_refine_ls_number_parameters     122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0576
_refine_ls_wR_factor_gt          0.0554
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
N N 0.0061 0.0033 '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'

_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_
_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 0.06522(3) 0.48077(3) 0.37791(2) 0.01159(7) Uani 1 1 d . . . . .
Br2 Br 0.09880(4) 0.97458(3) 0.36589(2) 0.01930(8) Uani 1 1 d . . . . .
Cu1 Cu 0.18165(4) 0.52343(3) 0.53621(2) 0.01279(9) Uani 1 1 d . . . . .
S1 S 0.25197(7) 0.74020(6) 0.52170(4) 0.00921(13) Uani 1 1 d . . . . .
N1 N 0.3497(3) 0.4031(2) 0.59261(14) 0.0161(5) Uani 1 1 d . . . . .
C1 C 0.5947(3) 0.2776(3) 0.68218(16) 0.0162(6) Uani 1 1 d . . . . .
H1A H 0.616626 0.197401 0.650501 0.024 Uiso 1 1 calc R U . . .
H1B H 0.567002 0.255371 0.741333 0.024 Uiso 1 1 calc R U . . .
H1C H 0.693207 0.333272 0.688741 0.024 Uiso 1 1 calc R U . . .
C2 C 0.4568(3) 0.3470(3) 0.63163(15) 0.0131(5) Uani 1 1 d . . . . .
C3 C 0.3690(3) 0.8045(3) 0.62628(15) 0.0127(5) Uani 1 1 d . . . . .
C4 C 0.5373(3) 0.7379(3) 0.62914(19) 0.0223(6) Uani 1 1 d . . . . .
H4A H 0.523035 0.642986 0.630581 0.033 Uiso 1 1 calc R U . . .
H4B H 0.610367 0.766008 0.682718 0.033 Uiso 1 1 calc R U . . .
H4C H 0.586459 0.762168 0.575950 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2872(4) 0.7675(3) 0.70680(16) 0.0224(7) Uani 1 1 d . . . . .
H5A H 0.176693 0.806596 0.701303 0.034 Uiso 1 1 calc R U . . .
H5B H 0.354217 0.799647 0.761217 0.034 Uiso 1 1 calc R U . . .
H5C H 0.277694 0.672224 0.709887 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3892(4) 0.9518(3) 0.62123(18) 0.0194(6) Uani 1 1 d . . . . .
H6A H 0.434810 0.974388 0.566636 0.029 Uiso 1 1 calc R U . . .
H6B H 0.464624 0.982003 0.673323 0.029 Uiso 1 1 calc R U . . .
H6C H 0.281276 0.993874 0.620484 0.029 Uiso 1 1 calc R U . . .
C7 C 0.0461(3) 0.8103(3) 0.51155(16) 0.0110(5) Uani 1 1 d . . . . .
H7A H -0.028764 0.756070 0.469391 0.013 Uiso 1 1 calc R U . . .
H7B H 0.006811 0.804721 0.570444 0.013 Uiso 1 1 calc R U . . .
C8 C 0.0307(3) 0.9490(3) 0.48054(15) 0.0105(5) Uani 1 1 d . . . . .


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 2.4888(4) . ?
Br1 Cu1 2.5469(4) 3_566 ?
Br2 C8 1.912(2) . ?
Cu1 Cu1 3.0534(7) 3_566 ?
Cu1 S1 2.3112(7) . ?
Cu1 N1 1.950(2) . ?
S1 C3 1.851(2) . ?
S1 C7 1.815(3) . ?
N1 C2 1.140(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.455(3) . ?
C3 C4 1.529(4) . ?
C3 C5 1.517(4) . ?
C3 C6 1.521(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.496(4) . ?
C8 C8 1.331(5) 3_576 ?

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 74.643(14) . 3_566 ?
Br1 Cu1 Br1 105.358(14) . 3_566 ?
Br1 Cu1 Cu1 53.545(11) . 3_566 ?
Br1 Cu1 Cu1 51.813(11) 3_566 3_566 ?
S1 Cu1 Br1 106.83(2) . 3_566 ?
S1 Cu1 Br1 98.269(19) . . ?
S1 Cu1 Cu1 111.02(2) . 3_566 ?
N1 Cu1 Br1 117.45(7) . . ?
N1 Cu1 Br1 108.95(7) . 3_566 ?
N1 Cu1 Cu1 130.28(8) . 3_566 ?
N1 Cu1 S1 118.67(8) . . ?
C3 S1 Cu1 111.46(9) . . ?
C7 S1 Cu1 98.55(9) . . ?
C7 S1 C3 107.05(12) . . ?
C2 N1 Cu1 170.8(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 179.0(3) . . ?
C4 C3 S1 102.74(18) . . ?
C5 C3 S1 111.38(18) . . ?
C5 C3 C4 111.2(2) . . ?
C5 C3 C6 110.6(2) . . ?
C6 C3 S1 110.88(18) . . ?
C6 C3 C4 109.9(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S1 C7 H7A 108.3 . . ?
S1 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 S1 116.02(18) . . ?
C8 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
C7 C8 Br2 113.09(18) . . ?
C8 C8 Br2 118.0(3) 3_576 . ?
C8 C8 C7 128.8(3) 3_576 . ?

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 C3 C4 72.23(19) . . . . ?
Cu1 S1 C3 C5 -46.9(2) . . . . ?
Cu1 S1 C3 C6 -170.42(17) . . . . ?
Cu1 S1 C7 C8 -166.95(16) . . . . ?
S1 C7 C8 Br2 59.1(2) . . . . ?
S1 C7 C8 C8 -124.8(3) . . . 3_576 ?
C3 S1 C7 C8 77.4(2) . . . . ?
C7 S1 C3 C4 178.94(19) . . . . ?
C7 S1 C3 C5 59.9(2) . . . . ?
C7 S1 C3 C6 -63.7(2) . . . . ?

####################################################################### 
# 
# 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_CP2D1_140K
_database_code_depnum_ccdc_archive 'CCDC 2326502'
loop_
_audit_author_name
_audit_author_address
'Carsten Strohmann'
;Technische Universitat Dortmund
Germany
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-04-03
_diffrn_radiation_xray_symbol    K-L~3~
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_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
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C16 H26 Cu I S2'
_chemical_formula_moiety         'C16 H26 Cu I S2'
_chemical_formula_weight         472.93
_chemical_melting_point          ?
_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'
_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, 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                   31.853(2)
_cell_length_b                   10.1612(6)
_cell_length_c                   22.9100(14)
_cell_angle_alpha                90
_cell_angle_beta                 96.804(2)
_cell_angle_gamma                90
_cell_volume                     7363.0(8)
_cell_formula_units_Z            16
_cell_measurement_temperature    140.0(1)
_cell_measurement_reflns_used    9117
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      41.15
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.247
_exptl_absorpt_coefficient_mu    3.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4249
_exptl_absorpt_correction_T_max  0.5704
_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_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.319
_shelx_estimated_absorpt_T_max   0.517
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      140.0(1)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_type              ?
_diffrn_source_target            Mo
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_detector_area_resol_mean 10.4167
_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_reflns_number            85404
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_theta_min         2.714
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8436
_reflns_number_gt                8303
_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       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0142P)²+10.1904P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8436
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0162
_refine_ls_wR_factor_ref         0.0391
_refine_ls_wR_factor_gt          0.0390
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_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_extinction_coef       .

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'

_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_
_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_
_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_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_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) . . . . ?

####################################################################### 
# 
# 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_CP1_300K
_database_code_depnum_ccdc_archive 'CCDC 2326653'
loop_
_audit_author_name
_audit_author_address
'Marek Kubicki'
;ICMUB Universite de Bourgogne
France
;
_audit_update_record             
;
2024-04-08 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-04-03
_diffrn_radiation_xray_symbol    K-L~3~
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C6-C1 = C2A-C1A = C2-C1 = C6A-C1A = C6A-C5A = C5A-C4A = C5-C4 = C6-C5 = C3A-
 C2A = C4A-C3A = C3-C2 = C4-C3 = C16-C15 = C16-C11 = C16A-C11 = C12-C11 = C12A-
 C11 = C13A-C12A = C15A-C14A = C14-C13 = C15-C14 = C14A-C13A = C16A-C15A = C13-
 C12 = C34A-C33 = C34-C33 = C38A-C33 = C38A-C37A = C37A-C36A = C36-C35 = C35-
 C34 = C35A-C34A = C38-C37 = C37-C36 = C36A-C35A = C38-C33 = C48-C43 = C44A-
 C43A = C48A-C43A = C44-C43 = C45-C44 = C48A-C47A = C46-C45 = C47A-C46A = C47-
 C46 = C46A-C45A = C45A-C44A = C48-C47 = C18-C17 = C22-C17 = C22-C21 = C21-C20 =
  C20-C19 = C19-C18 = C32-C27 = C28-C27 = C29-C28 = C31-C30 = C30-C29 = C32-C31
 = C50-C49 = C54-C49 = C54-C53 = C53-C52 = C52-C51 = C51-C50 = C61-C60 = C64A-
 C63A = C60-C59 = C64A-C59A = C60A-C59A = C64-C59 = C64-C63 = C61A-C60A = C62-
 C61 = C62A-C61A = C63-C62
 1.5 with sigma of 0.005
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C45A)=Sof(H45C)=
 Sof(H45D)=Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C47A)=Sof(H47C)=Sof(H47D)=
 Sof(C48A)=Sof(H48C)=Sof(H48D)=1-FVAR(1)
 Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48A)=
 Sof(H48B)=FVAR(1)
 Sof(H33A)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35C)=Sof(H35D)=
 Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(C38A)=
 Sof(H38C)=Sof(H38D)=1-FVAR(2)
 Sof(H33)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=
 Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 FVAR(2)
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=
 Sof(H6AB)=1-FVAR(3)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=FVAR(3)
 Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60C)=Sof(H60D)=Sof(C61A)=Sof(H61C)=
 Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C63A)=Sof(H63C)=Sof(H63D)=
 Sof(C64A)=Sof(H64C)=Sof(H64D)=1-FVAR(4)
 Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(C61)=Sof(H61A)=Sof(H61B)=
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C64)=Sof(H64A)=
 Sof(H64B)=FVAR(4)
 Sof(H11A)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=Sof(H13C)=Sof(H13D)=
 Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=
 Sof(H16C)=Sof(H16D)=1-FVAR(5)
 Sof(H11)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=
 Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C1A(H1A), C11(H11), C11(H11A), C17(H17), C27(H27), C33(H33),
 C33(H33A), C43(H43), C43A(H43A), C49(H49), C59(H59), C59A(H59A)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C2A(H2AA,H2AB), C3(H3A,H3B), C3A(H3AA,H3AB), C4(H4A,H4B),
 C4A(H4AA,H4AB), C5(H5A,H5B), C5A(H5AA,H5AB), C6(H6A,H6B), C6A(H6AA,H6AB),
 C7(H7A,H7B), C10(H10A,H10B), C12(H12A,H12B), C12A(H12C,H12D), C13(H13A,H13B),
 C13A(H13C,H13D), C14(H14A,H14B), C14A(H14C,H14D), C15(H15A,H15B), C15A(H15C,
 H15D), C16(H16A,H16B), C16A(H16C,H16D), 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), C34(H34A,H34B), C34A(H34C,H34D), C35(H35A,H35B), C35A(H35C,H35D),
 C36(H36A,H36B), C36A(H36C,H36D), C37(H37A,H37B), C37A(H37C,H37D), C38(H38A,
 H38B), C38A(H38C,H38D), C39(H39A,H39B), C42(H42A,H42B), C44(H44A,H44B),
 C44A(H44C,H44D), C45(H45A,H45B), C45A(H45C,H45D), C46(H46A,H46B), C46A(H46C,
 H46D), C47(H47A,H47B), C47A(H47C,H47D), C48(H48A,H48B), C48A(H48C,H48D),
 C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B),
  C55(H55A,H55B), C58(H58A,H58B), C60(H60A,H60B), C60A(H60C,H60D), C61(H61A,
 H61B), C61A(H61C,H61D), C62(H62A,H62B), C62A(H62C,H62D), C63(H63A,H63B),
 C63A(H63C,H63D), C64(H64A,H64B), C64A(H64C,H64D)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C64 H104 Cu8 I8 S8'
_chemical_formula_moiety         'C64 H104 Cu8 I8 S8'
_chemical_formula_weight         2653.47
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -y, -z'

_cell_length_a                   11.9606(16)
_cell_length_b                   19.095(3)
_cell_length_c                   21.026(3)
_cell_angle_alpha                96.658(4)
_cell_angle_beta                 105.219(4)
_cell_angle_gamma                105.342(4)
_cell_volume                     4378.9(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    300.0(1)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      32.82
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    4.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6535
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0961 before and 0.0585 after correction. The Ratio of minimum to maximum transmission is 0.8754. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.490
_shelx_estimated_absorpt_T_max   0.681
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      300.0(1)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_type              ?
_diffrn_source_target            Mo
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            100554
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_theta_min         1.024
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15416
_reflns_number_gt                10833
_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       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0823P)²+11.6776P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         15416
_refine_ls_number_parameters     910
_refine_ls_number_restraints     675
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1673
_refine_ls_wR_factor_gt          0.1493
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.057
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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 0.08280(6) 0.05138(4) -0.31758(3) 0.0849(2) Uani 1 1 d . . . . .
I2 I 0.54612(7) 0.54416(4) 0.20281(4) 0.0892(2) Uani 1 1 d . . . . .
I3 I 0.17616(7) 0.56254(4) 0.18688(4) 0.0880(2) Uani 1 1 d . . . . .
I4 I 0.25137(6) 0.35226(3) 0.21336(3) 0.07205(18) Uani 1 1 d . . . . .
I5 I -0.57653(7) 0.54507(4) 0.38458(3) 0.0877(2) Uani 1 1 d . . . . .
I6 I 0.84492(6) 0.84914(3) 0.71366(3) 0.06969(17) Uani 1 1 d . . . . .
I7 I 0.72546(6) 1.05320(4) 0.70638(4) 0.0806(2) Uani 1 1 d . . . . .
I8 I 2.01472(7) 1.04550(4) 0.88401(3) 0.0848(2) Uani 1 1 d . . . . .
Cu1 Cu -0.03217(13) 0.09516(7) -0.23727(6) 0.0853(4) Uani 1 1 d . . . . .
Cu2 Cu 0.30932(12) 0.47484(7) 0.16170(6) 0.0819(4) Uani 1 1 d . . . . .
Cu3 Cu 0.40312(14) 0.59618(7) 0.26273(7) 0.0895(4) Uani 1 1 d . . . . .
Cu4 Cu 0.23376(12) 0.47577(7) 0.27977(6) 0.0834(3) Uani 1 1 d . . . . .
Cu5 Cu -0.54624(13) 0.46387(8) 0.28526(7) 0.0875(4) Uani 1 1 d . . . . .
Cu6 Cu 0.85009(12) 0.97328(7) 0.66278(6) 0.0793(3) Uani 1 1 d . . . . .
Cu7 Cu 1.03547(12) 0.96858(8) 0.77783(7) 0.0861(4) Uani 1 1 d . . . . .
Cu8 Cu 1.81956(11) 0.96714(7) 0.78769(6) 0.0807(3) Uani 1 1 d . . . . .
S1 S 0.0392(3) 0.21899(14) -0.18724(13) 0.0855(8) Uani 1 1 d . . . . .
S2 S 0.2464(3) 0.42599(15) 0.04768(12) 0.0841(7) Uani 1 1 d . . . . .
S3 S 0.4986(3) 0.71872(13) 0.31416(12) 0.0828(7) Uani 1 1 d . . . . .
S4 S 0.7407(2) 0.92249(15) 0.55117(12) 0.0817(7) Uani 1 1 d . . . . .
S5 S 0.0568(3) 0.45071(16) 0.30799(14) 0.0876(7) Uani 1 1 d . . . . .
S6 S -0.3840(3) 0.42154(18) 0.32589(15) 0.0968(8) Uani 1 1 d . . . . .
S7 S 1.2154(2) 0.94120(17) 0.80810(14) 0.0855(7) Uani 1 1 d . . . . .
S8 S 1.6544(2) 0.92650(16) 0.82464(13) 0.0813(7) Uani 1 1 d . . . . .
C1 C 0.0021(12) 0.2840(10) -0.2426(8) 0.089(4) Uani 0.635(16) 1 d D . P A 1
H1 H -0.002305 0.326982 -0.214111 0.107 Uiso 0.635(16) 1 calc R U P A 1
C1A C 0.054(3) 0.2716(14) -0.2578(16) 0.098(11) Uiso 0.365(16) 1 d D . P A 2
H1A H 0.121171 0.263462 -0.272854 0.117 Uiso 0.365(16) 1 calc R U P A 2
C2 C 0.1080(17) 0.3105(14) -0.2686(12) 0.141(9) Uani 0.635(16) 1 d D . P A 1
H2A H 0.181529 0.331281 -0.230695 0.170 Uiso 0.635(16) 1 calc R U P A 1
H2B H 0.116959 0.268289 -0.294927 0.170 Uiso 0.635(16) 1 calc R U P A 1
C2A C -0.060(3) 0.244(2) -0.3166(15) 0.117(13) Uiso 0.365(16) 1 d D . P A 2
H2AA H -0.127813 0.250986 -0.302129 0.140 Uiso 0.365(16) 1 calc R U P A 2
H2AB H -0.077273 0.191517 -0.332494 0.140 Uiso 0.365(16) 1 calc R U P A 2
C3 C 0.0966(17) 0.3676(12) -0.3113(11) 0.115(7) Uani 0.635(16) 1 d D . P A 1
H3A H 0.102986 0.413568 -0.283440 0.138 Uiso 0.635(16) 1 calc R U P A 1
H3B H 0.162369 0.377154 -0.331131 0.138 Uiso 0.635(16) 1 calc R U P A 1
C3A C -0.049(4) 0.2840(19) -0.3732(17) 0.116(13) Uiso 0.365(16) 1 d D . P A 2
H3AA H -0.126281 0.268686 -0.408981 0.139 Uiso 0.365(16) 1 calc R U P A 2
H3AB H 0.012776 0.274142 -0.391313 0.139 Uiso 0.365(16) 1 calc R U P A 2
C4 C -0.0232(14) 0.3411(17) -0.3658(11) 0.122(7) Uani 0.635(16) 1 d D . P A 1
H4A H -0.035241 0.382341 -0.386769 0.146 Uiso 0.635(16) 1 calc R U P A 1
H4B H -0.019719 0.303599 -0.399858 0.146 Uiso 0.635(16) 1 calc R U P A 1
C4A C -0.015(6) 0.364(2) -0.342(3) 0.21(4) Uiso 0.365(16) 1 d D . P A 2
H4AA H 0.004912 0.392521 -0.375530 0.253 Uiso 0.365(16) 1 calc R U P A 2
H4AB H -0.087364 0.373440 -0.335067 0.253 Uiso 0.365(16) 1 calc R U P A 2
C5 C -0.1309(16) 0.3096(11) -0.3428(10) 0.112(6) Uani 0.635(16) 1 d D . P A 1
H5A H -0.201142 0.285878 -0.382052 0.135 Uiso 0.635(16) 1 calc R U P A 1
H5B H -0.147774 0.350001 -0.318567 0.135 Uiso 0.635(16) 1 calc R U P A 1
C5A C 0.087(5) 0.397(3) -0.278(2) 0.17(2) Uiso 0.365(16) 1 d D . P A 2
H5AA H 0.163346 0.406720 -0.287746 0.201 Uiso 0.365(16) 1 calc R U P A 2
H5AB H 0.081006 0.444998 -0.259462 0.201 Uiso 0.365(16) 1 calc R U P A 2
C6 C -0.1163(14) 0.2543(9) -0.2984(8) 0.094(5) Uani 0.635(16) 1 d D . P A 1
H6A H -0.118550 0.208640 -0.324972 0.113 Uiso 0.635(16) 1 calc R U P A 1
H6B H -0.183242 0.243396 -0.279516 0.113 Uiso 0.635(16) 1 calc R U P A 1
C6A C 0.090(3) 0.3516(13) -0.2244(15) 0.097(10) Uiso 0.365(16) 1 d D . P A 2
H6AA H 0.034113 0.358734 -0.199980 0.116 Uiso 0.365(16) 1 calc R U P A 2
H6AB H 0.171344 0.366360 -0.192682 0.116 Uiso 0.365(16) 1 calc R U P A 2
C7 C -0.0725(11) 0.2283(6) -0.1447(5) 0.097(3) Uani 1 1 d . . . . .
H7A H -0.138034 0.240369 -0.174998 0.117 Uiso 1 1 calc R U . . .
H7B H -0.106999 0.181470 -0.132979 0.117 Uiso 1 1 calc R U . . .
C8 C -0.0170(11) 0.2866(5) -0.0832(5) 0.087(3) Uani 1 1 d . . . . .
C9 C 0.0285(11) 0.3309(6) -0.0330(5) 0.088(3) Uani 1 1 d . . . . .
C10 C 0.0849(12) 0.3828(7) 0.0309(5) 0.104(3) Uani 1 1 d . . . . .
H10A H 0.072188 0.356856 0.066654 0.125 Uiso 1 1 calc R U . . .
H10B H 0.045321 0.421023 0.031166 0.125 Uiso 1 1 calc R U . . .
C11 C 0.2469(14) 0.4985(7) 0.0013(5) 0.121(4) Uani 1 1 d D . . . .
H11 H 0.179972 0.516120 0.007673 0.146 Uiso 0.681(14) 1 calc R U P B 1
H11A H 0.183866 0.469924 -0.040435 0.146 Uiso 0.319(14) 1 calc R U P B 2
C12 C 0.357(2) 0.5657(11) 0.0283(10) 0.212(13) Uani 0.681(14) 1 d D . P B 1
H12A H 0.427145 0.552567 0.021969 0.254 Uiso 0.681(14) 1 calc R U P B 1
H12B H 0.372324 0.580486 0.076242 0.254 Uiso 0.681(14) 1 calc R U P B 1
C12A C 0.356(3) 0.507(2) -0.023(2) 0.119(14) Uiso 0.319(14) 1 d D . P B 2
H12C H 0.348151 0.460258 -0.050310 0.142 Uiso 0.319(14) 1 calc R U P B 2
H12D H 0.428656 0.519252 0.015198 0.142 Uiso 0.319(14) 1 calc R U P B 2
C13 C 0.346(4) 0.6304(11) -0.0044(9) 0.255(16) Uani 0.681(14) 1 d D . P B 1
H13A H 0.278459 0.645956 0.002805 0.306 Uiso 0.681(14) 1 calc R U P B 1
H13B H 0.419989 0.671857 0.014162 0.306 Uiso 0.681(14) 1 calc R U P B 1
C13A C 0.368(4) 0.5663(19) -0.064(2) 0.110(13) Uiso 0.319(14) 1 d D . P B 2
H13C H 0.321331 0.544403 -0.110446 0.132 Uiso 0.319(14) 1 calc R U P B 2
H13D H 0.453108 0.585148 -0.062053 0.132 Uiso 0.319(14) 1 calc R U P B 2
C14 C 0.324(3) 0.6041(15) -0.0779(8) 0.184(11) Uani 0.681(14) 1 d D . P B 1
H14A H 0.316499 0.644458 -0.101209 0.221 Uiso 0.681(14) 1 calc R U P B 1
H14B H 0.393022 0.590138 -0.084046 0.221 Uiso 0.681(14) 1 calc R U P B 1
C14A C 0.328(5) 0.630(2) -0.041(4) 0.18(3) Uiso 0.319(14) 1 d D . P B 2
H14C H 0.373055 0.654510 0.004809 0.218 Uiso 0.319(14) 1 calc R U P B 2
H14D H 0.334001 0.666200 -0.070273 0.218 Uiso 0.319(14) 1 calc R U P B 2
C15 C 0.211(2) 0.5395(11) -0.1083(11) 0.178(10) Uani 0.681(14) 1 d D . P B 1
H15A H 0.201326 0.523669 -0.155446 0.213 Uiso 0.681(14) 1 calc R U P B 1
H15B H 0.140637 0.554465 -0.105425 0.213 Uiso 0.681(14) 1 calc R U P B 1
C15A C 0.197(5) 0.590(3) -0.049(2) 0.18(3) Uiso 0.319(14) 1 d D . P B 2
H15C H 0.163921 0.549926 -0.087844 0.221 Uiso 0.319(14) 1 calc R U P B 2
H15D H 0.149049 0.623805 -0.054632 0.221 Uiso 0.319(14) 1 calc R U P B 2
C16 C 0.216(2) 0.4758(9) -0.0732(6) 0.141(8) Uani 0.681(14) 1 d D . P B 1
H16A H 0.137153 0.437693 -0.090162 0.169 Uiso 0.681(14) 1 calc R U P B 1
H16B H 0.275889 0.454800 -0.083397 0.169 Uiso 0.681(14) 1 calc R U P B 1
C16A C 0.195(3) 0.5602(15) 0.0139(16) 0.091(11) Uiso 0.319(14) 1 d D . P B 2
H16C H 0.246485 0.596593 0.054194 0.109 Uiso 0.319(14) 1 calc R U P B 2
H16D H 0.113239 0.542136 0.016706 0.109 Uiso 0.319(14) 1 calc R U P B 2
C17 C 0.0550(11) 0.4045(6) 0.3784(5) 0.102(3) Uani 1 1 d D . . . .
H17 H -0.030547 0.380537 0.374270 0.123 Uiso 1 1 calc R U . . .
C18 C 0.1155(17) 0.3450(8) 0.3784(7) 0.148(6) Uani 1 1 d D . . . .
H18A H 0.199500 0.365979 0.379666 0.178 Uiso 1 1 calc R U . . .
H18B H 0.073926 0.307275 0.337822 0.178 Uiso 1 1 calc R U . . .
C19 C 0.111(2) 0.3112(9) 0.4392(7) 0.198(8) Uani 1 1 d D . . . .
H19A H 0.026826 0.285838 0.434981 0.238 Uiso 1 1 calc R U . . .
H19B H 0.153950 0.274533 0.440684 0.238 Uiso 1 1 calc R U . . .
C20 C 0.1663(18) 0.3672(9) 0.5038(8) 0.196(8) Uani 1 1 d D . . . .
H20A H 0.252722 0.388950 0.510902 0.235 Uiso 1 1 calc R U . . .
H20B H 0.156607 0.343108 0.541009 0.235 Uiso 1 1 calc R U . . .
C21 C 0.1064(17) 0.4270(9) 0.5019(6) 0.150(5) Uani 1 1 d D . . . .
H21A H 0.147986 0.464741 0.542517 0.180 Uiso 1 1 calc R U . . .
H21B H 0.022717 0.406049 0.501225 0.180 Uiso 1 1 calc R U . . .
C22 C 0.1076(14) 0.4624(6) 0.4419(5) 0.121(4) Uani 1 1 d D . . . .
H22A H 0.060406 0.496729 0.440295 0.146 Uiso 1 1 calc R U . . .
H22B H 0.190571 0.490076 0.445811 0.146 Uiso 1 1 calc R U . . .
C23 C -0.0496(11) 0.3791(8) 0.2390(6) 0.110(4) Uani 1 1 d . . . . .
H23A H -0.047563 0.394364 0.196823 0.132 Uiso 1 1 calc R U . . .
H23B H -0.026413 0.334110 0.239486 0.132 Uiso 1 1 calc R U . . .
C24 C -0.1746(11) 0.3642(8) 0.2443(6) 0.107(4) Uani 1 1 d . . . . .
C25 C -0.2732(11) 0.3570(7) 0.2501(6) 0.102(3) Uani 1 1 d . . . . .
C26 C -0.3923(11) 0.3549(8) 0.2546(7) 0.121(4) Uani 1 1 d . . . . .
H26A H -0.434509 0.305539 0.258715 0.145 Uiso 1 1 calc R U . . .
H26B H -0.439054 0.365255 0.213585 0.145 Uiso 1 1 calc R U . . .
C27 C -0.4008(10) 0.3759(7) 0.3916(8) 0.128(4) Uani 1 1 d D . . . .
H27 H -0.387111 0.415714 0.429316 0.153 Uiso 1 1 calc R U . . .
C28 C -0.3059(15) 0.3394(12) 0.4170(9) 0.190(8) Uani 1 1 d D . . . .
H28A H -0.225924 0.375027 0.426648 0.229 Uiso 1 1 calc R U . . .
H28B H -0.313916 0.298933 0.381970 0.229 Uiso 1 1 calc R U . . .
C29 C -0.3154(13) 0.3099(10) 0.4793(8) 0.178(7) Uani 1 1 d D . . . .
H29A H -0.255482 0.284227 0.491682 0.214 Uiso 1 1 calc R U . . .
H29B H -0.297454 0.351001 0.516012 0.214 Uiso 1 1 calc R U . . .
C30 C -0.4398(11) 0.2579(8) 0.4688(10) 0.170(6) Uani 1 1 d D . . . .
H30A H -0.443699 0.242317 0.510703 0.204 Uiso 1 1 calc R U . . .
H30B H -0.453968 0.214193 0.435651 0.204 Uiso 1 1 calc R U . . .
C31 C -0.5376(12) 0.2931(8) 0.4457(7) 0.139(4) Uani 1 1 d D . . . .
H31A H -0.531262 0.332565 0.481164 0.167 Uiso 1 1 calc R U . . .
H31B H -0.617165 0.256534 0.434657 0.167 Uiso 1 1 calc R U . . .
C32 C -0.5230(11) 0.3237(9) 0.3847(7) 0.153(6) Uani 1 1 d D . . . .
H32A H -0.541501 0.282451 0.348033 0.184 Uiso 1 1 calc R U . . .
H32B H -0.583181 0.349193 0.371823 0.184 Uiso 1 1 calc R U . . .
C33 C 0.5339(16) 0.7794(7) 0.2570(7) 0.139(5) Uani 1 1 d D . . . .
H33 H 0.597952 0.823723 0.285432 0.167 Uiso 0.680(14) 1 calc R U P C 1
H33A H 0.620310 0.783331 0.266705 0.167 Uiso 0.320(14) 1 calc R U P C 2
C34 C 0.4263(19) 0.8050(14) 0.2300(12) 0.179(10) Uani 0.680(14) 1 d D . P C 1
H34A H 0.396692 0.820830 0.266234 0.215 Uiso 0.680(14) 1 calc R U P C 1
H34B H 0.361100 0.765186 0.197485 0.215 Uiso 0.680(14) 1 calc R U P C 1
C34A C 0.495(4) 0.7471(17) 0.1831(7) 0.100(12) Uiso 0.320(14) 1 d D . P C 2
H34C H 0.556868 0.726517 0.175034 0.120 Uiso 0.320(14) 1 calc R U P C 2
H34D H 0.421043 0.705792 0.173553 0.120 Uiso 0.320(14) 1 calc R U P C 2
C35 C 0.468(3) 0.8687(15) 0.1973(14) 0.183(12) Uani 0.680(14) 1 d D . P C 1
H35A H 0.397608 0.882912 0.175323 0.220 Uiso 0.680(14) 1 calc R U P C 1
H35B H 0.522821 0.910523 0.232169 0.220 Uiso 0.680(14) 1 calc R U P C 1
C35A C 0.470(4) 0.7944(19) 0.1322(17) 0.103(13) Uiso 0.320(14) 1 d D . P C 2
H35C H 0.533320 0.800662 0.110197 0.124 Uiso 0.320(14) 1 calc R U P C 2
H35D H 0.393419 0.767787 0.098159 0.124 Uiso 0.320(14) 1 calc R U P C 2
C36 C 0.531(2) 0.8543(16) 0.1465(12) 0.162(10) Uani 0.680(14) 1 d D . P C 1
H36A H 0.469170 0.830656 0.103745 0.194 Uiso 0.680(14) 1 calc R U P C 1
H36B H 0.578103 0.901824 0.141033 0.194 Uiso 0.680(14) 1 calc R U P C 1
C36A C 0.466(6) 0.870(2) 0.158(3) 0.20(3) Uiso 0.320(14) 1 d D . P C 2
H36C H 0.479194 0.901495 0.126521 0.234 Uiso 0.320(14) 1 calc R U P C 2
H36D H 0.385678 0.865564 0.162765 0.234 Uiso 0.320(14) 1 calc R U P C 2
C37 C 0.614(2) 0.8078(11) 0.1611(10) 0.134(7) Uani 0.680(14) 1 d D . P C 1
H37A H 0.696435 0.840639 0.182765 0.161 Uiso 0.680(14) 1 calc R U P C 1
H37B H 0.612927 0.781192 0.118601 0.161 Uiso 0.680(14) 1 calc R U P C 1
C37A C 0.560(4) 0.903(2) 0.2252(16) 0.121(16) Uiso 0.320(14) 1 d D . P C 2
H37C H 0.555877 0.952371 0.240142 0.146 Uiso 0.320(14) 1 calc R U P C 2
H37D H 0.640185 0.909772 0.219503 0.146 Uiso 0.320(14) 1 calc R U P C 2
C38 C 0.585(2) 0.7526(9) 0.2045(8) 0.112(6) Uani 0.680(14) 1 d D . P C 1
H38A H 0.527481 0.706901 0.176102 0.134 Uiso 0.680(14) 1 calc R U P C 1
H38B H 0.659303 0.741829 0.226508 0.134 Uiso 0.680(14) 1 calc R U P C 1
C38A C 0.550(3) 0.8597(8) 0.2793(12) 0.066(8) Uiso 0.320(14) 1 d D . P C 2
H38C H 0.622128 0.880665 0.317831 0.079 Uiso 0.320(14) 1 calc R U P C 2
H38D H 0.480445 0.864035 0.293532 0.079 Uiso 0.320(14) 1 calc R U P C 2
C39 C 0.6511(11) 0.7165(6) 0.3542(6) 0.103(3) Uani 1 1 d . . . . .
H39A H 0.645820 0.670157 0.369795 0.124 Uiso 1 1 calc R U . . .
H39B H 0.694620 0.717633 0.321193 0.124 Uiso 1 1 calc R U . . .
C40 C 0.7209(10) 0.7782(6) 0.4114(5) 0.087(3) Uani 1 1 d . . . . .
C41 C 0.7754(11) 0.8249(6) 0.4588(5) 0.089(3) Uani 1 1 d . . . . .
C42 C 0.8398(11) 0.8797(6) 0.5216(5) 0.101(3) Uani 1 1 d . . . . .
H42A H 0.904696 0.917740 0.514426 0.121 Uiso 1 1 calc R U . . .
H42B H 0.876646 0.855648 0.555831 0.121 Uiso 1 1 calc R U . . .
C43 C 0.7222(19) 1.0003(12) 0.5090(7) 0.102(5) Uani 0.619(17) 1 d D . P D 1
H43 H 0.664886 1.018638 0.526658 0.122 Uiso 0.619(17) 1 calc R U P D 1
C43A C 0.734(2) 0.9797(17) 0.4887(18) 0.086(11) Uiso 0.381(17) 1 d D . P D 2
H43A H 0.723735 0.948351 0.445878 0.103 Uiso 0.381(17) 1 calc R U P D 2
C44 C 0.660(2) 0.9748(10) 0.4347(7) 0.127(7) Uani 0.619(17) 1 d D . P D 1
H44A H 0.582115 0.937436 0.427124 0.152 Uiso 0.619(17) 1 calc R U P D 1
H44B H 0.709149 0.952337 0.414456 0.152 Uiso 0.619(17) 1 calc R U P D 1
C44A C 0.848(3) 1.0438(18) 0.5026(19) 0.118(15) Uiso 0.381(17) 1 d D . P D 2
H44C H 0.913091 1.025296 0.496767 0.141 Uiso 0.381(17) 1 calc R U P D 2
H44D H 0.871401 1.069383 0.549026 0.141 Uiso 0.381(17) 1 calc R U P D 2
C45 C 0.639(2) 1.0378(12) 0.4017(13) 0.149(10) Uani 0.619(17) 1 d D . P D 1
H45A H 0.607268 1.020673 0.353314 0.178 Uiso 0.619(17) 1 calc R U P D 1
H45B H 0.578213 1.054905 0.416317 0.178 Uiso 0.619(17) 1 calc R U P D 1
C45A C 0.830(3) 1.0976(19) 0.457(2) 0.108(11) Uiso 0.381(17) 1 d D . P D 2
H45C H 0.902227 1.140435 0.472115 0.130 Uiso 0.381(17) 1 calc R U P D 2
H45D H 0.823529 1.074438 0.412206 0.130 Uiso 0.381(17) 1 calc R U P D 2
C46 C 0.754(3) 1.1009(14) 0.4190(9) 0.148(9) Uani 0.619(17) 1 d D . P D 1
H46A H 0.736655 1.141343 0.398564 0.178 Uiso 0.619(17) 1 calc R U P D 1
H46B H 0.811124 1.084916 0.400023 0.178 Uiso 0.619(17) 1 calc R U P D 1
C46A C 0.721(2) 1.1242(17) 0.453(2) 0.119(13) Uiso 0.381(17) 1 d D . P D 2
H46C H 0.729259 1.152148 0.496113 0.143 Uiso 0.381(17) 1 calc R U P D 2
H46D H 0.715282 1.156207 0.420208 0.143 Uiso 0.381(17) 1 calc R U P D 2
C47 C 0.812(3) 1.1284(11) 0.4932(9) 0.144(9) Uani 0.619(17) 1 d D . P D 1
H47A H 0.759737 1.149447 0.511928 0.173 Uiso 0.619(17) 1 calc R U P D 1
H47B H 0.889081 1.166915 0.501712 0.173 Uiso 0.619(17) 1 calc R U P D 1
C47A C 0.610(3) 1.0577(16) 0.4315(17) 0.108(12) Uiso 0.381(17) 1 d D . P D 2
H47C H 0.598341 1.032348 0.386419 0.130 Uiso 0.381(17) 1 calc R U P D 2
H47D H 0.538756 1.073153 0.431074 0.130 Uiso 0.381(17) 1 calc R U P D 2
C48 C 0.834(2) 1.0658(12) 0.5264(12) 0.121(8) Uani 0.619(17) 1 d D . P D 1
H48A H 0.897152 1.050383 0.512783 0.145 Uiso 0.619(17) 1 calc R U P D 1
H48B H 0.864168 1.083170 0.574761 0.145 Uiso 0.619(17) 1 calc R U P D 1
C48A C 0.625(3) 1.0065(19) 0.4798(19) 0.119(12) Uiso 0.381(17) 1 d D . P D 2
H48C H 0.628588 1.031543 0.523475 0.142 Uiso 0.381(17) 1 calc R U P D 2
H48D H 0.552935 0.963497 0.465020 0.142 Uiso 0.381(17) 1 calc R U P D 2
C49 C 1.2372(9) 0.8942(6) 0.8789(5) 0.097(3) Uani 1 1 d D . . . .
H49 H 1.292239 0.865400 0.873973 0.117 Uiso 1 1 calc R U . . .
C50 C 1.1217(9) 0.8415(7) 0.8820(6) 0.113(4) Uani 1 1 d D . . . .
H50A H 1.085517 0.804283 0.840814 0.135 Uiso 1 1 calc R U . . .
H50B H 1.064430 0.868500 0.885202 0.135 Uiso 1 1 calc R U . . .
C51 C 1.1434(18) 0.8039(8) 0.9411(6) 0.180(7) Uani 1 1 d D . . . .
H51A H 1.066259 0.773204 0.943402 0.216 Uiso 1 1 calc R U . . .
H51B H 1.192892 0.772128 0.935565 0.216 Uiso 1 1 calc R U . . .
C52 C 1.2069(15) 0.8606(9) 1.0049(7) 0.178(6) Uani 1 1 d D . . . .
H52A H 1.227883 0.835353 1.041691 0.214 Uiso 1 1 calc R U . . .
H52B H 1.150841 0.886119 1.013927 0.214 Uiso 1 1 calc R U . . .
C53 C 1.3203(14) 0.9170(9) 1.0039(6) 0.150(5) Uani 1 1 d D . . . .
H53A H 1.383203 0.893543 1.004792 0.180 Uiso 1 1 calc R U . . .
H53B H 1.348943 0.955639 1.043966 0.180 Uiso 1 1 calc R U . . .
C54 C 1.2992(13) 0.9512(6) 0.9429(4) 0.117(4) Uani 1 1 d D . . . .
H54A H 1.376807 0.981549 0.940852 0.141 Uiso 1 1 calc R U . . .
H54B H 1.249563 0.983269 0.946807 0.141 Uiso 1 1 calc R U . . .
C55 C 1.1982(10) 0.8688(8) 0.7403(6) 0.106(3) Uani 1 1 d . . . . .
H55A H 1.145652 0.822457 0.744613 0.127 Uiso 1 1 calc R U . . .
H55B H 1.160455 0.880442 0.697766 0.127 Uiso 1 1 calc R U . . .
C56 C 1.3196(10) 0.8610(7) 0.7416(5) 0.093(3) Uani 1 1 d . . . . .
C57 C 1.4200(10) 0.8622(6) 0.7467(5) 0.087(3) Uani 1 1 d . . . . .
C58 C 1.5451(9) 0.8687(7) 0.7487(5) 0.092(3) Uani 1 1 d . . . . .
H58A H 1.561015 0.888940 0.710617 0.111 Uiso 1 1 calc R U . . .
H58B H 1.554888 0.819680 0.744516 0.111 Uiso 1 1 calc R U . . .
C59 C 1.6688(12) 0.8436(12) 0.8677(7) 0.092(5) Uani 0.626(17) 1 d D . P E 1
H59 H 1.666632 0.802800 0.834112 0.110 Uiso 0.626(17) 1 calc R U P E 1
C59A C 1.687(2) 0.8887(14) 0.8955(15) 0.075(8) Uiso 0.374(17) 1 d D . P E 2
H59A H 1.746024 0.928875 0.931625 0.090 Uiso 0.374(17) 1 calc R U P E 2
C60 C 1.5630(15) 0.8184(13) 0.8941(11) 0.111(7) Uani 0.626(17) 1 d D . P E 1
H60A H 1.488589 0.796465 0.856919 0.133 Uiso 0.626(17) 1 calc R U P E 1
H60B H 1.554272 0.860408 0.920815 0.133 Uiso 0.626(17) 1 calc R U P E 1
C60A C 1.746(3) 0.8296(15) 0.8874(15) 0.079(8) Uiso 0.374(17) 1 d D . P E 2
H60C H 1.821042 0.850679 0.877124 0.095 Uiso 0.374(17) 1 calc R U P E 2
H60D H 1.692691 0.790757 0.849407 0.095 Uiso 0.374(17) 1 calc R U P E 2
C61 C 1.5840(18) 0.7623(13) 0.9366(11) 0.136(8) Uani 0.626(17) 1 d D . P E 1
H61A H 1.521701 0.752892 0.959017 0.163 Uiso 0.626(17) 1 calc R U P E 1
H61B H 1.571896 0.716383 0.906860 0.163 Uiso 0.626(17) 1 calc R U P E 1
C61A C 1.775(3) 0.796(3) 0.948(2) 0.096(16) Uiso 0.374(17) 1 d D . P E 2
H61C H 1.803037 0.753622 0.937296 0.115 Uiso 0.374(17) 1 calc R U P E 2
H61D H 1.840641 0.831637 0.984134 0.115 Uiso 0.374(17) 1 calc R U P E 2
C62 C 1.7055(17) 0.7813(18) 0.9891(11) 0.119(8) Uani 0.626(17) 1 d D . P E 1
H62A H 1.712822 0.738153 1.007994 0.142 Uiso 0.626(17) 1 calc R U P E 1
H62B H 1.711985 0.820249 1.025169 0.142 Uiso 0.626(17) 1 calc R U P E 1
C62A C 1.666(4) 0.770(3) 0.972(2) 0.112(14) Uiso 0.374(17) 1 d D . P E 2
H62C H 1.605751 0.728807 0.938195 0.134 Uiso 0.374(17) 1 calc R U P E 2
H62D H 1.689656 0.752625 1.013028 0.134 Uiso 0.374(17) 1 calc R U P E 2
C63 C 1.806(3) 0.8067(14) 0.9590(13) 0.097(6) Uani 0.626(17) 1 d D . P E 1
H63A H 1.808033 0.765074 0.928557 0.116 Uiso 0.626(17) 1 calc R U P E 1
H63B H 1.883536 0.824549 0.994478 0.116 Uiso 0.626(17) 1 calc R U P E 1
C63A C 1.614(3) 0.8237(19) 0.9824(16) 0.102(10) Uiso 0.374(17) 1 d D . P E 2
H63C H 1.669446 0.862487 1.019924 0.122 Uiso 0.374(17) 1 calc R U P E 2
H63D H 1.540348 0.802746 0.994080 0.122 Uiso 0.374(17) 1 calc R U P E 2
C64 C 1.7900(12) 0.8673(10) 0.9213(8) 0.083(4) Uani 0.626(17) 1 d D . P E 1
H64A H 1.854446 0.880618 0.900840 0.100 Uiso 0.626(17) 1 calc R U P E 1
H64B H 1.796299 0.910778 0.952582 0.100 Uiso 0.626(17) 1 calc R U P E 1
C64A C 1.583(3) 0.856(2) 0.9211(16) 0.114(14) Uiso 0.374(17) 1 d D . P E 2
H64C H 1.547271 0.895041 0.931158 0.137 Uiso 0.374(17) 1 calc R U P E 2
H64D H 1.520610 0.818176 0.885364 0.137 Uiso 0.374(17) 1 calc R U P E 2


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 2.6345(16) . ?
I1 Cu6 2.6830(15) 1_444 ?
I1 Cu7 2.7754(15) 1_444 ?
I2 Cu2 2.6433(15) . ?
I2 Cu3 2.6908(17) . ?
I2 Cu5 2.7023(15) 1_655 ?
I3 Cu2 2.6962(16) . ?
I3 Cu3 2.6252(17) . ?
I3 Cu4 2.7715(15) . ?
I4 Cu2 2.6953(14) . ?
I4 Cu4 2.6851(15) . ?
I4 Cu5 2.6997(15) 1_655 ?
I5 Cu3 2.8200(15) 1_455 ?
I5 Cu4 2.6203(15) 1_455 ?
I5 Cu5 2.6153(15) . ?
I6 Cu6 2.7043(14) . ?
I6 Cu7 2.6717(15) . ?
I6 Cu8 2.7181(14) 1_455 ?
I7 Cu1 2.6827(16) 1_666 ?
I7 Cu6 2.6435(15) . ?
I7 Cu8 2.7404(15) 1_455 ?
I8 Cu1 2.7942(15) 1_766 ?
I8 Cu7 2.6317(15) 1_655 ?
I8 Cu8 2.5992(14) . ?
Cu1 Cu6 2.7191(17) 1_444 ?
Cu1 Cu7 2.7704(19) 1_444 ?
Cu1 Cu8 2.8087(18) 1_344 ?
Cu1 S1 2.304(3) . ?
Cu2 Cu3 2.7150(17) . ?
Cu2 Cu4 2.8557(17) . ?
Cu2 Cu5 2.7818(18) 1_655 ?
Cu2 S2 2.312(3) . ?
Cu3 Cu4 2.7613(18) . ?
Cu3 Cu5 2.8127(19) 1_655 ?
Cu3 S3 2.302(3) . ?
Cu4 Cu5 2.674(2) 1_655 ?
Cu4 S5 2.291(3) . ?
Cu5 S6 2.295(3) . ?
Cu6 Cu7 2.8489(17) . ?
Cu6 Cu8 2.7563(17) 1_455 ?
Cu6 S4 2.313(3) . ?
Cu7 Cu8 2.6377(19) 1_455 ?
Cu7 S7 2.294(3) . ?
Cu8 S8 2.289(3) . ?
S1 C1 1.856(16) . ?
S1 C1A 1.90(4) . ?
S1 C7 1.826(12) . ?
S2 C10 1.807(13) . ?
S2 C11 1.784(12) . ?
S3 C33 1.816(12) . ?
S3 C39 1.812(13) . ?
S4 C42 1.801(12) . ?
S4 C43 1.85(2) . ?
S4 C43A 1.80(3) . ?
S5 C17 1.810(11) . ?
S5 C23 1.801(12) . ?
S6 C26 1.813(13) . ?
S6 C27 1.744(13) . ?
S7 C49 1.822(11) . ?
S7 C55 1.794(12) . ?
S8 C58 1.791(10) . ?
S8 C59 1.94(2) . ?
S8 C59A 1.73(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.501(5) . ?
C1 C6 1.501(5) . ?
C1A H1A 0.9800 . ?
C1A C2A 1.500(5) . ?
C1A C6A 1.502(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.500(5) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3A 1.499(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.498(5) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.500(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.497(5) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C5A 1.500(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.501(5) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.499(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.475(14) . ?
C8 C9 1.172(13) . ?
C9 C10 1.450(14) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11 0.9800 . ?
C11 H11A 0.9800 . ?
C11 C12 1.500(5) . ?
C11 C12A 1.499(5) . ?
C11 C16 1.493(5) . ?
C11 C16A 1.496(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.501(5) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.499(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.499(5) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.500(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.496(5) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C15A 1.499(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.499(5) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C15A C16A 1.501(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C17 H17 0.9800 . ?
C17 C18 1.500(5) . ?
C17 C22 1.499(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.504(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.498(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.498(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.500(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.482(16) . ?
C24 C25 1.192(15) . ?
C25 C26 1.442(17) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9800 . ?
C27 C28 1.498(5) . ?
C27 C32 1.495(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.504(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.498(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.500(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.502(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33 0.9800 . ?
C33 H33A 0.9800 . ?
C33 C34 1.493(5) . ?
C33 C34A 1.501(5) . ?
C33 C38 1.501(5) . ?
C33 C38A 1.497(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.502(5) . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C34A C35A 1.500(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.499(5) . ?
C35A H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C35A C36A 1.499(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.496(5) . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?
C36A C37A 1.499(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.502(5) . ?
C37A H37C 0.9700 . ?
C37A H37D 0.9700 . ?
C37A C38A 1.500(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.468(14) . ?
C40 C41 1.165(13) . ?
C41 C42 1.467(14) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43 0.9800 . ?
C43 C44 1.501(5) . ?
C43 C48 1.499(5) . ?
C43A H43A 0.9800 . ?
C43A C44A 1.499(5) . ?
C43A C48A 1.500(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.502(5) . ?
C44A H44C 0.9700 . ?
C44A H44D 0.9700 . ?
C44A C45A 1.500(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.498(5) . ?
C45A H45C 0.9700 . ?
C45A H45D 0.9700 . ?
C45A C46A 1.499(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.498(5) . ?
C46A H46C 0.9700 . ?
C46A H46D 0.9700 . ?
C46A C47A 1.499(5) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.499(5) . ?
C47A H47C 0.9700 . ?
C47A H47D 0.9700 . ?
C47A C48A 1.501(5) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C49 H49 0.9800 . ?
C49 C50 1.501(5) . ?
C49 C54 1.501(5) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.506(5) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.498(5) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.499(5) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.500(5) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.493(16) . ?
C56 C57 1.171(14) . ?
C57 C58 1.458(15) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59 0.9800 . ?
C59 C60 1.500(5) . ?
C59 C64 1.501(5) . ?
C59A H59A 0.9800 . ?
C59A C60A 1.500(5) . ?
C59A C64A 1.500(5) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.501(5) . ?
C60A H60C 0.9700 . ?
C60A H60D 0.9700 . ?
C60A C61A 1.501(5) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.499(5) . ?
C61A H61C 0.9700 . ?
C61A H61D 0.9700 . ?
C61A C62A 1.500(5) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.500(5) . ?
C62A H62C 0.9700 . ?
C62A H62D 0.9700 . ?
C62A C63A 1.36(6) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.501(5) . ?
C63A H63C 0.9700 . ?
C63A H63D 0.9700 . ?
C63A C64A 1.500(5) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64A H64C 0.9700 . ?
C64A H64D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu6 61.50(4) . 1_444 ?
Cu1 I1 Cu7 61.54(4) . 1_444 ?
Cu6 I1 Cu7 62.90(4) 1_444 1_444 ?
Cu2 I2 Cu3 61.19(4) . . ?
Cu2 I2 Cu5 62.71(4) . 1_655 ?
Cu3 I2 Cu5 62.87(4) . 1_655 ?
Cu2 I3 Cu4 62.95(4) . . ?
Cu3 I3 Cu2 61.34(4) . . ?
Cu3 I3 Cu4 61.48(4) . . ?
Cu2 I4 Cu5 62.08(4) . 1_655 ?
Cu4 I4 Cu2 64.11(4) . . ?
Cu4 I4 Cu5 59.56(4) . 1_655 ?
Cu4 I5 Cu3 60.87(4) 1_455 1_455 ?
Cu5 I5 Cu3 62.19(4) . 1_455 ?
Cu5 I5 Cu4 61.44(4) . 1_455 ?
Cu6 I6 Cu8 61.10(4) . 1_455 ?
Cu7 I6 Cu6 64.00(4) . . ?
Cu7 I6 Cu8 58.59(4) . 1_455 ?
Cu1 I7 Cu8 62.37(4) 1_666 1_455 ?
Cu6 I7 Cu1 61.39(4) . 1_666 ?
Cu6 I7 Cu8 61.56(4) . 1_455 ?
Cu7 I8 Cu1 61.32(4) 1_655 1_766 ?
Cu8 I8 Cu1 62.64(4) . 1_766 ?
Cu8 I8 Cu7 60.56(4) . 1_655 ?
I1 Cu1 I7 113.29(5) . 1_444 ?
I1 Cu1 I8 113.06(5) . 1_344 ?
I1 Cu1 Cu6 60.13(4) . 1_444 ?
I1 Cu1 Cu7 61.73(4) . 1_444 ?
I1 Cu1 Cu8 107.19(5) . 1_344 ?
I7 Cu1 I8 107.66(5) 1_444 1_344 ?
I7 Cu1 Cu6 58.60(4) 1_444 1_444 ?
I7 Cu1 Cu7 107.84(5) 1_444 1_444 ?
I7 Cu1 Cu8 59.82(4) 1_444 1_344 ?
I8 Cu1 Cu8 55.28(4) 1_344 1_344 ?
Cu6 Cu1 I8 107.15(5) 1_444 1_344 ?
Cu6 Cu1 Cu7 62.52(5) 1_444 1_444 ?
Cu6 Cu1 Cu8 59.79(4) 1_444 1_344 ?
Cu7 Cu1 I8 56.45(4) 1_444 1_344 ?
Cu7 Cu1 Cu8 56.43(5) 1_444 1_344 ?
S1 Cu1 I1 116.27(10) . . ?
S1 Cu1 I7 110.18(10) . 1_444 ?
S1 Cu1 I8 94.70(8) . 1_344 ?
S1 Cu1 Cu6 157.51(9) . 1_444 ?
S1 Cu1 Cu7 137.91(9) . 1_444 ?
S1 Cu1 Cu8 134.72(10) . 1_344 ?
I2 Cu2 I3 113.27(5) . . ?
I2 Cu2 I4 112.34(5) . . ?
I2 Cu2 Cu3 60.27(4) . . ?
I2 Cu2 Cu4 106.24(5) . . ?
I2 Cu2 Cu5 59.69(4) . 1_655 ?
I3 Cu2 Cu3 58.04(5) . . ?
I3 Cu2 Cu4 59.81(4) . . ?
I3 Cu2 Cu5 107.27(5) . 1_655 ?
I4 Cu2 I3 109.59(5) . . ?
I4 Cu2 Cu3 109.33(5) . . ?
I4 Cu2 Cu4 57.77(4) . . ?
I4 Cu2 Cu5 59.04(4) . 1_655 ?
Cu3 Cu2 Cu4 59.37(5) . . ?
Cu3 Cu2 Cu5 61.54(5) . 1_655 ?
Cu5 Cu2 Cu4 56.62(5) 1_655 . ?
S2 Cu2 I2 109.71(9) . . ?
S2 Cu2 I3 109.36(9) . . ?
S2 Cu2 I4 101.95(8) . . ?
S2 Cu2 Cu3 148.63(9) . . ?
S2 Cu2 Cu4 143.55(9) . . ?
S2 Cu2 Cu5 142.82(10) . 1_655 ?
I2 Cu3 I5 107.28(5) . 1_655 ?
I2 Cu3 Cu2 58.54(4) . . ?
I2 Cu3 Cu4 107.62(5) . . ?
I2 Cu3 Cu5 58.77(4) . 1_655 ?
I3 Cu3 I2 114.04(5) . . ?
I3 Cu3 I5 112.57(5) . 1_655 ?
I3 Cu3 Cu2 60.62(4) . . ?
I3 Cu3 Cu4 61.87(5) . . ?
I3 Cu3 Cu5 108.38(5) . 1_655 ?
Cu2 Cu3 I5 107.14(5) . 1_655 ?
Cu2 Cu3 Cu4 62.85(5) . . ?
Cu2 Cu3 Cu5 60.40(5) . 1_655 ?
Cu4 Cu3 I5 55.99(4) . 1_655 ?
Cu4 Cu3 Cu5 57.33(5) . 1_655 ?
Cu5 Cu3 I5 55.33(4) 1_655 1_655 ?
S3 Cu3 I2 110.13(10) . . ?
S3 Cu3 I3 116.45(10) . . ?
S3 Cu3 I5 94.43(8) . 1_655 ?
S3 Cu3 Cu2 157.70(9) . . ?
S3 Cu3 Cu4 137.67(9) . . ?
S3 Cu3 Cu5 133.35(10) . 1_655 ?
I3 Cu4 Cu2 57.23(4) . . ?
I4 Cu4 I3 107.66(5) . . ?
I4 Cu4 Cu2 58.12(4) . . ?
I4 Cu4 Cu3 108.26(5) . . ?
I5 Cu4 I3 114.32(5) 1_655 . ?
I5 Cu4 I4 113.90(6) 1_655 . ?
I5 Cu4 Cu2 108.77(5) 1_655 . ?
I5 Cu4 Cu3 63.14(4) 1_655 . ?
I5 Cu4 Cu5 59.19(4) 1_655 1_655 ?
Cu3 Cu4 I3 56.65(4) . . ?
Cu3 Cu4 Cu2 57.78(4) . . ?
Cu5 Cu4 I3 108.19(5) 1_655 . ?
Cu5 Cu4 I4 60.49(4) 1_655 . ?
Cu5 Cu4 Cu2 60.30(5) 1_655 . ?
Cu5 Cu4 Cu3 62.30(5) 1_655 . ?
S5 Cu4 I3 97.72(9) . . ?
S5 Cu4 I4 110.59(9) . . ?
S5 Cu4 I5 111.47(9) . 1_655 ?
S5 Cu4 Cu2 138.88(10) . . ?
S5 Cu4 Cu3 138.64(10) . . ?
S5 Cu4 Cu5 154.04(10) . 1_655 ?
I2 Cu5 Cu2 57.61(4) 1_455 1_455 ?
I2 Cu5 Cu3 58.37(4) 1_455 1_455 ?
I4 Cu5 I2 110.37(5) 1_455 1_455 ?
I4 Cu5 Cu2 58.89(4) 1_455 1_455 ?
I4 Cu5 Cu3 106.38(6) 1_455 1_455 ?
I5 Cu5 I2 113.16(5) . 1_455 ?
I5 Cu5 I4 113.58(6) . 1_455 ?
I5 Cu5 Cu2 111.18(6) . 1_455 ?
I5 Cu5 Cu3 62.48(4) . 1_455 ?
I5 Cu5 Cu4 59.37(4) . 1_455 ?
Cu2 Cu5 Cu3 58.06(4) 1_455 1_455 ?
Cu4 Cu5 I2 109.86(6) 1_455 1_455 ?
Cu4 Cu5 I4 59.95(4) 1_455 1_455 ?
Cu4 Cu5 Cu2 63.09(5) 1_455 1_455 ?
Cu4 Cu5 Cu3 60.37(5) 1_455 1_455 ?
S6 Cu5 I2 97.47(10) . 1_455 ?
S6 Cu5 I4 111.86(10) . 1_455 ?
S6 Cu5 I5 109.32(9) . . ?
S6 Cu5 Cu2 138.35(10) . 1_455 ?
S6 Cu5 Cu3 140.28(10) . 1_455 ?
S6 Cu5 Cu4 152.66(11) . 1_455 ?
I1 Cu6 I6 108.83(5) 1_666 . ?
I1 Cu6 Cu1 58.38(4) 1_666 1_666 ?
I1 Cu6 Cu7 60.14(4) 1_666 . ?
I1 Cu6 Cu8 107.34(5) 1_666 1_455 ?
I6 Cu6 Cu1 109.93(5) . 1_666 ?
I6 Cu6 Cu7 57.45(4) . . ?
I6 Cu6 Cu8 59.70(4) . 1_455 ?
I7 Cu6 I1 112.99(5) . 1_666 ?
I7 Cu6 I6 114.44(5) . . ?
I7 Cu6 Cu1 60.01(4) . 1_666 ?
I7 Cu6 Cu7 106.67(5) . . ?
I7 Cu6 Cu8 60.95(4) . 1_455 ?
Cu1 Cu6 Cu7 59.62(5) 1_666 . ?
Cu1 Cu6 Cu8 61.72(5) 1_666 1_455 ?
Cu8 Cu6 Cu7 56.12(5) 1_455 . ?
S4 Cu6 I1 113.94(9) . 1_666 ?
S4 Cu6 I6 100.71(8) . . ?
S4 Cu6 I7 105.37(9) . . ?
S4 Cu6 Cu1 149.28(9) . 1_666 ?
S4 Cu6 Cu7 146.73(9) . . ?
S4 Cu6 Cu8 138.38(9) . 1_455 ?
I1 Cu7 Cu6 56.97(4) 1_666 . ?
I6 Cu7 I1 107.07(5) . 1_666 ?
I6 Cu7 Cu1 109.36(5) . 1_666 ?
I6 Cu7 Cu6 58.56(4) . . ?
I8 Cu7 I1 113.76(5) 1_455 1_666 ?
I8 Cu7 I6 115.19(5) 1_455 . ?
I8 Cu7 Cu1 62.23(4) 1_455 1_666 ?
I8 Cu7 Cu6 108.03(5) 1_455 . ?
I8 Cu7 Cu8 59.11(4) 1_455 1_455 ?
Cu1 Cu7 I1 56.73(4) 1_666 1_666 ?
Cu1 Cu7 Cu6 57.86(4) 1_666 . ?
Cu8 Cu7 I1 108.08(5) 1_455 1_666 ?
Cu8 Cu7 I6 61.58(4) 1_455 . ?
Cu8 Cu7 Cu1 62.52(5) 1_455 1_666 ?
Cu8 Cu7 Cu6 60.17(5) 1_455 . ?
S7 Cu7 I1 98.19(9) . 1_666 ?
S7 Cu7 I6 112.62(10) . . ?
S7 Cu7 I8 108.79(9) . 1_455 ?
S7 Cu7 Cu1 136.08(10) . 1_666 ?
S7 Cu7 Cu6 141.74(10) . . ?
S7 Cu7 Cu8 153.68(10) . 1_455 ?
I6 Cu8 I7 110.92(5) 1_655 1_655 ?
I6 Cu8 Cu1 106.92(5) 1_655 1_766 ?
I6 Cu8 Cu6 59.20(4) 1_655 1_655 ?
I7 Cu8 Cu1 57.80(4) 1_655 1_766 ?
I7 Cu8 Cu6 57.49(4) 1_655 1_655 ?
I8 Cu8 I6 114.70(5) . 1_655 ?
I8 Cu8 I7 111.78(5) . 1_655 ?
I8 Cu8 Cu1 62.08(4) . 1_766 ?
I8 Cu8 Cu6 111.84(5) . 1_655 ?
I8 Cu8 Cu7 60.33(4) . 1_655 ?
Cu6 Cu8 Cu1 58.49(4) 1_655 1_766 ?
Cu7 Cu8 I6 59.83(4) 1_655 1_655 ?
Cu7 Cu8 I7 110.06(5) 1_655 1_655 ?
Cu7 Cu8 Cu1 61.06(5) 1_655 1_766 ?
Cu7 Cu8 Cu6 63.72(5) 1_655 1_655 ?
S8 Cu8 I6 108.56(9) . 1_655 ?
S8 Cu8 I7 96.52(9) . 1_655 ?
S8 Cu8 I8 112.90(8) . . ?
S8 Cu8 Cu1 142.00(10) . 1_766 ?
S8 Cu8 Cu6 134.20(9) . 1_655 ?
S8 Cu8 Cu7 153.27(10) . 1_655 ?
C1 S1 Cu1 116.1(5) . . ?
C1A S1 Cu1 105.8(7) . . ?
C7 S1 Cu1 102.6(4) . . ?
C7 S1 C1 93.0(7) . . ?
C7 S1 C1A 118.7(12) . . ?
C10 S2 Cu2 102.1(4) . . ?
C11 S2 Cu2 110.0(4) . . ?
C11 S2 C10 101.3(7) . . ?
C33 S3 Cu3 114.0(5) . . ?
C39 S3 Cu3 100.8(4) . . ?
C39 S3 C33 98.5(7) . . ?
C42 S4 Cu6 103.2(4) . . ?
C42 S4 C43 110.7(10) . . ?
C42 S4 C43A 93.1(10) . . ?
C43 S4 Cu6 107.0(5) . . ?
C43A S4 Cu6 120.8(11) . . ?
C17 S5 Cu4 116.0(4) . . ?
C23 S5 Cu4 103.6(4) . . ?
C23 S5 C17 101.4(6) . . ?
C26 S6 Cu5 103.3(5) . . ?
C27 S6 Cu5 111.3(4) . . ?
C27 S6 C26 108.9(7) . . ?
C49 S7 Cu7 115.5(4) . . ?
C55 S7 Cu7 103.9(4) . . ?
C55 S7 C49 100.9(6) . . ?
C58 S8 Cu8 100.5(4) . . ?
C58 S8 C59 93.5(6) . . ?
C59 S8 Cu8 109.2(5) . . ?
C59A S8 Cu8 113.0(8) . . ?
C59A S8 C58 118.9(11) . . ?
S1 C1 H1 107.2 . . ?
C2 C1 S1 107.1(12) . . ?
C2 C1 H1 107.2 . . ?
C2 C1 C6 111.8(15) . . ?
C6 C1 S1 115.8(10) . . ?
C6 C1 H1 107.2 . . ?
S1 C1A H1A 108.3 . . ?
C2A C1A S1 111(2) . . ?
C2A C1A H1A 108.3 . . ?
C2A C1A C6A 116(3) . . ?
C6A C1A S1 104(2) . . ?
C6A C1A H1A 108.3 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 C1 114.3(15) . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C1A C2A H2AA 109.2 . . ?
C1A C2A H2AB 109.2 . . ?
C1A C2A C3A 112(3) . . ?
H2AA C2A H2AB 107.9 . . ?
C3A C2A H2AA 109.2 . . ?
C3A C2A H2AB 109.2 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 C2 110.4(17) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C2A C3A H3AA 110.8 . . ?
C2A C3A H3AB 110.8 . . ?
C2A C3A C4A 105(4) . . ?
H3AA C3A H3AB 108.9 . . ?
C4A C3A H3AA 110.8 . . ?
C4A C3A H3AB 110.8 . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 C3 114.7(17) . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
C3A C4A H4AA 107.2 . . ?
C3A C4A H4AB 107.2 . . ?
H4AA C4A H4AB 106.8 . . ?
C5A C4A C3A 121(5) . . ?
C5A C4A H4AA 107.2 . . ?
C5A C4A H4AB 107.2 . . ?
C4 C5 H5A 108.5 . . ?
C4 C5 H5B 108.5 . . ?
C4 C5 C6 115.0(16) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C4A C5A H5AA 108.3 . . ?
C4A C5A H5AB 108.3 . . ?
H5AA C5A H5AB 107.4 . . ?
C6A C5A C4A 116(5) . . ?
C6A C5A H5AA 108.3 . . ?
C6A C5A H5AB 108.3 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C5 C6 C1 110.7(14) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C1A C6A H6AA 110.0 . . ?
C1A C6A H6AB 110.0 . . ?
C5A C6A C1A 108(3) . . ?
C5A C6A H6AA 110.0 . . ?
C5A C6A H6AB 110.0 . . ?
H6AA C6A H6AB 108.4 . . ?
S1 C7 H7A 109.3 . . ?
S1 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 S1 111.5(8) . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C9 C8 C7 177.4(12) . . ?
C8 C9 C10 177.2(12) . . ?
S2 C10 H10A 109.0 . . ?
S2 C10 H10B 109.0 . . ?
C9 C10 S2 113.1(9) . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
S2 C11 H11 104.4 . . ?
S2 C11 H11A 98.5 . . ?
C12 C11 S2 115.1(10) . . ?
C12 C11 H11 104.4 . . ?
C12A C11 S2 104.9(16) . . ?
C12A C11 H11A 98.5 . . ?
C16 C11 S2 116.1(10) . . ?
C16 C11 H11 104.4 . . ?
C16 C11 C12 110.9(14) . . ?
C16A C11 S2 124.9(15) . . ?
C16A C11 H11A 98.5 . . ?
C16A C11 C12A 124(2) . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C11 C12 C13 113.8(17) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C11 C12A H12C 109.4 . . ?
C11 C12A H12D 109.4 . . ?
C11 C12A C13A 111(3) . . ?
H12C C12A H12D 108.0 . . ?
C13A C12A H12C 109.4 . . ?
C13A C12A H12D 109.4 . . ?
C12 C13 H13A 110.5 . . ?
C12 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
C14 C13 C12 106.1(16) . . ?
C14 C13 H13A 110.5 . . ?
C14 C13 H13B 110.5 . . ?
C12A C13A H13C 108.6 . . ?
C12A C13A H13D 108.6 . . ?
C12A C13A C14A 114(4) . . ?
H13C C13A H13D 107.6 . . ?
C14A C13A H13C 108.6 . . ?
C14A C13A H13D 108.6 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 112(2) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13A C14A H14C 111.7 . . ?
C13A C14A H14D 111.7 . . ?
H14C C14A H14D 109.5 . . ?
C15A C14A C13A 100(4) . . ?
C15A C14A H14C 111.7 . . ?
C15A C14A H14D 111.7 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C14 C15 C16 111.6(19) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14A C15A H15C 110.2 . . ?
C14A C15A H15D 110.2 . . ?
C14A C15A C16A 107(5) . . ?
H15C C15A H15D 108.5 . . ?
C16A C15A H15C 110.2 . . ?
C16A C15A H15D 110.2 . . ?
C11 C16 C15 112.4(14) . . ?
C11 C16 H16A 109.1 . . ?
C11 C16 H16B 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
C11 C16A C15A 99(3) . . ?
C11 C16A H16C 112.0 . . ?
C11 C16A H16D 112.0 . . ?
C15A C16A H16C 112.0 . . ?
C15A C16A H16D 112.0 . . ?
H16C C16A H16D 109.7 . . ?
S5 C17 H17 107.2 . . ?
C18 C17 S5 113.1(7) . . ?
C18 C17 H17 107.2 . . ?
C22 C17 S5 108.3(7) . . ?
C22 C17 H17 107.2 . . ?
C22 C17 C18 113.5(11) . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
C17 C18 C19 108.9(10) . . ?
H18A C18 H18B 108.3 . . ?
C19 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 112.9(14) . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C19 C20 C21 110.5(14) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C20 C21 C22 112.7(12) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C17 C22 C21 110.5(10) . . ?
C17 C22 H22A 109.6 . . ?
C17 C22 H22B 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
S5 C23 H23A 109.6 . . ?
S5 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 S5 110.4(9) . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C25 C24 C23 175.8(16) . . ?
C24 C25 C26 174.4(16) . . ?
S6 C26 H26A 109.2 . . ?
S6 C26 H26B 109.2 . . ?
C25 C26 S6 112.0(9) . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
S6 C27 H27 104.2 . . ?
C28 C27 S6 115.5(10) . . ?
C28 C27 H27 104.2 . . ?
C32 C27 S6 118.4(9) . . ?
C32 C27 H27 104.2 . . ?
C32 C27 C28 108.6(12) . . ?
C27 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
C27 C28 C29 112.9(13) . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 C28 111.6(14) . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C29 C30 C31 112.0(13) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C30 C31 H31A 109.9 . . ?
C30 C31 H31B 109.9 . . ?
C30 C31 C32 108.8(12) . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
C27 C32 C31 116.6(12) . . ?
C27 C32 H32A 108.2 . . ?
C27 C32 H32B 108.2 . . ?
C31 C32 H32A 108.2 . . ?
C31 C32 H32B 108.2 . . ?
H32A C32 H32B 107.3 . . ?
S3 C33 H33 105.2 . . ?
S3 C33 H33A 97.7 . . ?
C34 C33 S3 108.2(10) . . ?
C34 C33 H33 105.2 . . ?
C34 C33 C38 114.4(14) . . ?
C34A C33 S3 118.8(16) . . ?
C34A C33 H33A 97.7 . . ?
C38 C33 S3 117.5(8) . . ?
C38 C33 H33 105.2 . . ?
C38A C33 S3 116.7(11) . . ?
C38A C33 H33A 97.7 . . ?
C38A C33 C34A 119.3(17) . . ?
C33 C34 H34A 110.3 . . ?
C33 C34 H34B 110.3 . . ?
C33 C34 C35 107.0(15) . . ?
H34A C34 H34B 108.6 . . ?
C35 C34 H34A 110.3 . . ?
C35 C34 H34B 110.3 . . ?
C33 C34A H34C 107.2 . . ?
C33 C34A H34D 107.2 . . ?
H34C C34A H34D 106.8 . . ?
C35A C34A C33 120(2) . . ?
C35A C34A H34C 107.2 . . ?
C35A C34A H34D 107.2 . . ?
C34 C35 H35A 108.4 . . ?
C34 C35 H35B 108.4 . . ?
H35A C35 H35B 107.4 . . ?
C36 C35 C34 115.7(18) . . ?
C36 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
C34A C35A H35C 108.2 . . ?
C34A C35A H35D 108.2 . . ?
H35C C35A H35D 107.4 . . ?
C36A C35A C34A 116(4) . . ?
C36A C35A H35C 108.2 . . ?
C36A C35A H35D 108.2 . . ?
C35 C36 H36A 107.9 . . ?
C35 C36 H36B 107.9 . . ?
H36A C36 H36B 107.2 . . ?
C37 C36 C35 117.5(17) . . ?
C37 C36 H36A 107.9 . . ?
C37 C36 H36B 107.9 . . ?
C35A C36A H36C 109.5 . . ?
C35A C36A H36D 109.5 . . ?
H36C C36A H36D 108.1 . . ?
C37A C36A C35A 111(4) . . ?
C37A C36A H36C 109.5 . . ?
C37A C36A H36D 109.5 . . ?
C36 C37 H37A 108.2 . . ?
C36 C37 H37B 108.2 . . ?
C36 C37 C38 116.2(16) . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 H37A 108.2 . . ?
C38 C37 H37B 108.2 . . ?
C36A C37A H37C 108.5 . . ?
C36A C37A H37D 108.5 . . ?
C36A C37A C38A 115(4) . . ?
H37C C37A H37D 107.5 . . ?
C38A C37A H37C 108.5 . . ?
C38A C37A H37D 108.5 . . ?
C33 C38 C37 113.0(13) . . ?
C33 C38 H38A 109.0 . . ?
C33 C38 H38B 109.0 . . ?
C37 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C33 C38A C37A 113(2) . . ?
C33 C38A H38C 109.0 . . ?
C33 C38A H38D 109.0 . . ?
C37A C38A H38C 109.0 . . ?
C37A C38A H38D 109.0 . . ?
H38C C38A H38D 107.8 . . ?
S3 C39 H39A 108.9 . . ?
S3 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 S3 113.4(9) . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C41 C40 C39 176.7(12) . . ?
C40 C41 C42 175.5(12) . . ?
S4 C42 H42A 109.1 . . ?
S4 C42 H42B 109.1 . . ?
C41 C42 S4 112.5(9) . . ?
C41 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
S4 C43 H43 104.9 . . ?
C44 C43 S4 112.1(14) . . ?
C44 C43 H43 104.9 . . ?
C48 C43 S4 115.3(13) . . ?
C48 C43 H43 104.9 . . ?
C48 C43 C44 113.4(17) . . ?
S4 C43A H43A 107.2 . . ?
C44A C43A S4 114(2) . . ?
C44A C43A H43A 107.2 . . ?
C44A C43A C48A 110(3) . . ?
C48A C43A S4 110(2) . . ?
C48A C43A H43A 107.2 . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
C43 C44 C45 111.7(15) . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C43A C44A H44C 109.2 . . ?
C43A C44A H44D 109.2 . . ?
C43A C44A C45A 112(3) . . ?
H44C C44A H44D 107.9 . . ?
C45A C44A H44C 109.2 . . ?
C45A C44A H44D 109.2 . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 C44 111.1(19) . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C44A C45A H45C 108.2 . . ?
C44A C45A H45D 108.2 . . ?
H45C C45A H45D 107.3 . . ?
C46A C45A C44A 116(3) . . ?
C46A C45A H45C 108.2 . . ?
C46A C45A H45D 108.2 . . ?
C45 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
C45 C46 C47 113(2) . . ?
H46A C46 H46B 107.8 . . ?
C47 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
C45A C46A H46C 110.1 . . ?
C45A C46A H46D 110.1 . . ?
H46C C46A H46D 108.4 . . ?
C47A C46A C45A 108(3) . . ?
C47A C46A H46C 110.1 . . ?
C47A C46A H46D 110.1 . . ?
C46 C47 H47A 109.7 . . ?
C46 C47 H47B 109.7 . . ?
C46 C47 C48 109.9(18) . . ?
H47A C47 H47B 108.2 . . ?
C48 C47 H47A 109.7 . . ?
C48 C47 H47B 109.7 . . ?
C46A C47A H47C 109.9 . . ?
C46A C47A H47D 109.9 . . ?
C46A C47A C48A 109(3) . . ?
H47C C47A H47D 108.3 . . ?
C48A C47A H47C 109.9 . . ?
C48A C47A H47D 109.9 . . ?
C43 C48 C47 112.8(19) . . ?
C43 C48 H48A 109.0 . . ?
C43 C48 H48B 109.0 . . ?
C47 C48 H48A 109.0 . . ?
C47 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C43A C48A C47A 117(3) . . ?
C43A C48A H48C 108.1 . . ?
C43A C48A H48D 108.1 . . ?
C47A C48A H48C 108.1 . . ?
C47A C48A H48D 108.1 . . ?
H48C C48A H48D 107.3 . . ?
S7 C49 H49 107.6 . . ?
C50 C49 S7 113.6(7) . . ?
C50 C49 H49 107.6 . . ?
C54 C49 S7 109.0(7) . . ?
C54 C49 H49 107.6 . . ?
C54 C49 C50 111.1(10) . . ?
C49 C50 H50A 109.2 . . ?
C49 C50 H50B 109.2 . . ?
C49 C50 C51 112.0(10) . . ?
H50A C50 H50B 107.9 . . ?
C51 C50 H50A 109.2 . . ?
C51 C50 H50B 109.2 . . ?
C50 C51 H51A 109.7 . . ?
C50 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C52 C51 C50 110.0(12) . . ?
C52 C51 H51A 109.7 . . ?
C52 C51 H51B 109.7 . . ?
C51 C52 H52A 108.7 . . ?
C51 C52 H52B 108.7 . . ?
C51 C52 C53 114.3(14) . . ?
H52A C52 H52B 107.6 . . ?
C53 C52 H52A 108.7 . . ?
C53 C52 H52B 108.7 . . ?
C52 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
C52 C53 C54 112.0(12) . . ?
H53A C53 H53B 107.9 . . ?
C54 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
C49 C54 H54A 109.1 . . ?
C49 C54 H54B 109.1 . . ?
C53 C54 C49 112.5(10) . . ?
C53 C54 H54A 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
S7 C55 H55A 109.6 . . ?
S7 C55 H55B 109.6 . . ?
H55A C55 H55B 108.2 . . ?
C56 C55 S7 110.1(8) . . ?
C56 C55 H55A 109.6 . . ?
C56 C55 H55B 109.6 . . ?
C57 C56 C55 172.8(14) . . ?
C56 C57 C58 174.5(13) . . ?
S8 C58 H58A 109.0 . . ?
S8 C58 H58B 109.0 . . ?
C57 C58 S8 112.8(8) . . ?
C57 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
S8 C59 H59 108.6 . . ?
C60 C59 S8 109.5(13) . . ?
C60 C59 H59 108.6 . . ?
C60 C59 C64 113.4(14) . . ?
C64 C59 S8 108.1(12) . . ?
C64 C59 H59 108.6 . . ?
S8 C59A H59A 106.7 . . ?
C60A C59A S8 112.9(19) . . ?
C60A C59A H59A 106.7 . . ?
C64A C59A S8 116.8(18) . . ?
C64A C59A H59A 106.7 . . ?
C64A C59A C60A 106(2) . . ?
C59 C60 H60A 109.8 . . ?
C59 C60 H60B 109.8 . . ?
C59 C60 C61 109.4(16) . . ?
H60A C60 H60B 108.2 . . ?
C61 C60 H60A 109.8 . . ?
C61 C60 H60B 109.8 . . ?
C59A C60A H60C 108.7 . . ?
C59A C60A H60D 108.7 . . ?
C59A C60A C61A 114(3) . . ?
H60C C60A H60D 107.6 . . ?
C61A C60A H60C 108.7 . . ?
C61A C60A H60D 108.7 . . ?
C60 C61 H61A 108.0 . . ?
C60 C61 H61B 108.0 . . ?
H61A C61 H61B 107.2 . . ?
C62 C61 C60 117.4(18) . . ?
C62 C61 H61A 108.0 . . ?
C62 C61 H61B 108.0 . . ?
C60A C61A H61C 109.4 . . ?
C60A C61A H61D 109.4 . . ?
H61C C61A H61D 108.0 . . ?
C62A C61A C60A 111(3) . . ?
C62A C61A H61C 109.4 . . ?
C62A C61A H61D 109.4 . . ?
C61 C62 H62A 109.6 . . ?
C61 C62 H62B 109.6 . . ?
C61 C62 C63 110(2) . . ?
H62A C62 H62B 108.1 . . ?
C63 C62 H62A 109.6 . . ?
C63 C62 H62B 109.6 . . ?
C61A C62A H62C 108.8 . . ?
C61A C62A H62D 108.8 . . ?
H62C C62A H62D 107.7 . . ?
C63A C62A C61A 114(4) . . ?
C63A C62A H62C 108.8 . . ?
C63A C62A H62D 108.8 . . ?
C62 C63 H63A 109.3 . . ?
C62 C63 H63B 109.3 . . ?
C62 C63 C64 111.7(19) . . ?
H63A C63 H63B 107.9 . . ?
C64 C63 H63A 109.3 . . ?
C64 C63 H63B 109.3 . . ?
C62A C63A H63C 109.4 . . ?
C62A C63A H63D 109.4 . . ?
C62A C63A C64A 111(3) . . ?
H63C C63A H63D 108.0 . . ?
C64A C63A H63C 109.4 . . ?
C64A C63A H63D 109.4 . . ?
C59 C64 H64A 109.3 . . ?
C59 C64 H64B 109.3 . . ?
C63 C64 C59 111.4(19) . . ?
C63 C64 H64A 109.3 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
C59A C64A H64C 108.4 . . ?
C59A C64A H64D 108.4 . . ?
C63A C64A C59A 115(3) . . ?
C63A C64A H64C 108.4 . . ?
C63A C64A H64D 108.4 . . ?
H64C C64A H64D 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 C2 -94.1(15) . . . . ?
Cu1 S1 C1 C6 31.4(16) . . . . ?
Cu1 S1 C7 C8 149.4(7) . . . . ?
Cu2 S2 C10 C9 -164.2(8) . . . . ?
Cu2 S2 C11 C12 44.3(18) . . . . ?
Cu2 S2 C11 C12A 105.8(19) . . . . ?
Cu2 S2 C11 C16 176.3(13) . . . . ?
Cu2 S2 C11 C16A -46(2) . . . . ?
Cu3 S3 C33 C34 88.1(13) . . . . ?
Cu3 S3 C33 C34A 3(2) . . . . ?
Cu3 S3 C33 C38 -43.2(17) . . . . ?
Cu3 S3 C33 C38A 156.9(15) . . . . ?
Cu3 S3 C39 C40 -157.6(8) . . . . ?
Cu4 S5 C17 C18 -40.6(11) . . . . ?
Cu4 S5 C17 C22 86.1(9) . . . . ?
Cu4 S5 C23 C24 -171.4(9) . . . . ?
Cu5 S6 C26 C25 142.3(10) . . . . ?
Cu5 S6 C27 C28 174.0(12) . . . . ?
Cu5 S6 C27 C32 42.8(14) . . . . ?
Cu6 S4 C42 C41 162.1(8) . . . . ?
Cu6 S4 C43 C44 176.0(17) . . . . ?
Cu6 S4 C43 C48 44(2) . . . . ?
Cu6 S4 C43A C44A 32(3) . . . . ?
Cu6 S4 C43A C48A -93(3) . . . . ?
Cu7 S7 C49 C50 34.5(10) . . . . ?
Cu7 S7 C49 C54 -90.0(8) . . . . ?
Cu7 S7 C55 C56 162.6(8) . . . . ?
Cu8 S8 C58 C57 -153.3(8) . . . . ?
Cu8 S8 C59A C60A -53(3) . . . . ?
Cu8 S8 C59A C64A -176(2) . . . . ?
S1 C1 C2 C3 -176.4(18) . . . . ?
S1 C1 C6 C5 -175.3(14) . . . . ?
S1 C1A C2A C3A -179(3) . . . . ?
S1 C1A C6A C5A -172(3) . . . . ?
S2 C11 C12 C13 -170.2(18) . . . . ?
S2 C11 C12A C13A 180(3) . . . . ?
S2 C11 C16 C15 176.5(17) . . . . ?
S2 C11 C16A C15A -168(2) . . . . ?
S3 C33 C34 C35 166.2(16) . . . . ?
S3 C33 C34A C35A 153(3) . . . . ?
S3 C33 C38 C37 -178.6(15) . . . . ?
S3 C33 C38A C37A -172(2) . . . . ?
S4 C43 C44 C45 177(2) . . . . ?
S4 C43 C48 C47 -177.3(19) . . . . ?
S4 C43A C44A C45A -169(3) . . . . ?
S4 C43A C48A C47A 177(3) . . . . ?
S5 C17 C18 C19 179.0(12) . . . . ?
S5 C17 C22 C21 179.1(10) . . . . ?
S6 C27 C28 C29 172.3(13) . . . . ?
S6 C27 C32 C31 -172.5(11) . . . . ?
S7 C49 C50 C51 -180.0(11) . . . . ?
S7 C49 C54 C53 179.8(10) . . . . ?
S8 C59 C60 C61 -171.3(16) . . . . ?
S8 C59 C64 C63 177.9(14) . . . . ?
S8 C59A C60A C61A -180(2) . . . . ?
S8 C59A C64A C63A 180(2) . . . . ?
C1 S1 C7 C8 -93.1(9) . . . . ?
C1 C2 C3 C4 -52(3) . . . . ?
C1A S1 C7 C8 -94.4(12) . . . . ?
C1A C2A C3A C4A -55(5) . . . . ?
C2 C1 C6 C5 -52(2) . . . . ?
C2 C3 C4 C5 47(3) . . . . ?
C2A C1A C6A C5A -49(5) . . . . ?
C2A C3A C4A C5A 49(7) . . . . ?
C3 C4 C5 C6 -48(3) . . . . ?
C3A C4A C5A C6A -43(8) . . . . ?
C4 C5 C6 C1 49(3) . . . . ?
C4A C5A C6A C1A 38(6) . . . . ?
C6 C1 C2 C3 56(3) . . . . ?
C6A C1A C2A C3A 62(5) . . . . ?
C7 S1 C1 C2 160.3(16) . . . . ?
C7 S1 C1 C6 -74.2(15) . . . . ?
C10 S2 C11 C12 151.8(17) . . . . ?
C10 S2 C11 C12A -146.8(19) . . . . ?
C10 S2 C11 C16 -76.2(15) . . . . ?
C10 S2 C11 C16A 61(2) . . . . ?
C11 S2 C10 C9 82.2(10) . . . . ?
C11 C12 C13 C14 -59(3) . . . . ?
C11 C12A C13A C14A 34(5) . . . . ?
C12 C11 C16 C15 -50(3) . . . . ?
C12 C13 C14 C15 59(4) . . . . ?
C12A C11 C16A C15A 45(4) . . . . ?
C12A C13A C14A C15A -59(6) . . . . ?
C13 C14 C15 C16 -58(4) . . . . ?
C13A C14A C15A C16A 84(6) . . . . ?
C14 C15 C16 C11 51(3) . . . . ?
C14A C15A C16A C11 -73(4) . . . . ?
C16 C11 C12 C13 55(3) . . . . ?
C16A C11 C12A C13A -28(4) . . . . ?
C17 S5 C23 C24 68.0(11) . . . . ?
C17 C18 C19 C20 -56(2) . . . . ?
C18 C17 C22 C21 -54.4(16) . . . . ?
C18 C19 C20 C21 56(2) . . . . ?
C19 C20 C21 C22 -54(2) . . . . ?
C20 C21 C22 C17 53.1(19) . . . . ?
C22 C17 C18 C19 55.2(18) . . . . ?
C23 S5 C17 C18 70.7(12) . . . . ?
C23 S5 C17 C22 -162.5(9) . . . . ?
C26 S6 C27 C28 60.8(15) . . . . ?
C26 S6 C27 C32 -70.4(13) . . . . ?
C27 S6 C26 C25 -99.3(11) . . . . ?
C27 C28 C29 C30 55(2) . . . . ?
C28 C27 C32 C31 53.3(19) . . . . ?
C28 C29 C30 C31 -56(2) . . . . ?
C29 C30 C31 C32 53(2) . . . . ?
C30 C31 C32 C27 -54.2(19) . . . . ?
C32 C27 C28 C29 -52(2) . . . . ?
C33 S3 C39 C40 85.8(10) . . . . ?
C33 C34 C35 C36 52(3) . . . . ?
C33 C34A C35A C36A -11(6) . . . . ?
C34 C33 C38 C37 53(2) . . . . ?
C34 C35 C36 C37 -38(4) . . . . ?
C34A C33 C38A C37A -18(4) . . . . ?
C34A C35A C36A C37A 39(7) . . . . ?
C35 C36 C37 C38 27(4) . . . . ?
C35A C36A C37A C38A -59(7) . . . . ?
C36 C37 C38 C33 -34(3) . . . . ?
C36A C37A C38A C33 48(5) . . . . ?
C38 C33 C34 C35 -61(2) . . . . ?
C38A C33 C34A C35A -1(5) . . . . ?
C39 S3 C33 C34 -165.9(13) . . . . ?
C39 S3 C33 C34A 109(2) . . . . ?
C39 S3 C33 C38 62.8(16) . . . . ?
C39 S3 C33 C38A -97.2(16) . . . . ?
C42 S4 C43 C44 64(2) . . . . ?
C42 S4 C43 C48 -67(2) . . . . ?
C42 S4 C43A C44A -75(3) . . . . ?
C42 S4 C43A C48A 160(3) . . . . ?
C43 S4 C42 C41 -83.7(10) . . . . ?
C43 C44 C45 C46 52(3) . . . . ?
C43A S4 C42 C41 -75.3(14) . . . . ?
C43A C44A C45A C46A 51(5) . . . . ?
C44 C43 C48 C47 52(3) . . . . ?
C44 C45 C46 C47 -56(4) . . . . ?
C44A C43A C48A C47A 50(5) . . . . ?
C44A C45A C46A C47A -56(5) . . . . ?
C45 C46 C47 C48 56(4) . . . . ?
C45A C46A C47A C48A 56(5) . . . . ?
C46 C47 C48 C43 -53(4) . . . . ?
C46A C47A C48A C43A -57(4) . . . . ?
C48 C43 C44 C45 -51(3) . . . . ?
C48A C43A C44A C45A -44(5) . . . . ?
C49 S7 C55 C56 -77.4(10) . . . . ?
C49 C50 C51 C52 55(2) . . . . ?
C50 C49 C54 C53 53.8(15) . . . . ?
C50 C51 C52 C53 -52(2) . . . . ?
C51 C52 C53 C54 50(2) . . . . ?
C52 C53 C54 C49 -50.4(19) . . . . ?
C54 C49 C50 C51 -56.6(16) . . . . ?
C55 S7 C49 C50 -76.7(10) . . . . ?
C55 S7 C49 C54 158.8(9) . . . . ?
C58 S8 C59A C60A 65(3) . . . . ?
C58 S8 C59A C64A -59(3) . . . . ?
C59 S8 C58 C57 96.4(10) . . . . ?
C59 C60 C61 C62 49(3) . . . . ?
C59A S8 C58 C57 82.9(12) . . . . ?
C59A C60A C61A C62A 51(5) . . . . ?
C60 C59 C64 C63 56(3) . . . . ?
C60 C61 C62 C63 -50(3) . . . . ?
C60A C59A C64A C63A 52(4) . . . . ?
C60A C61A C62A C63A -54(6) . . . . ?
C61 C62 C63 C64 52(3) . . . . ?
C61A C62A C63A C64A 55(5) . . . . ?
C62 C63 C64 C59 -56(3) . . . . ?
C62A C63A C64A C59A -57(5) . . . . ?
C64 C59 C60 C61 -50(3) . . . . ?
C64A C59A C60A C61A -50(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_CP1_250K
_database_code_depnum_ccdc_archive 'CCDC 2326780'
loop_
_audit_author_name
_audit_author_address
'Marek Kubicki'
;ICMUB Universite de Bourgogne
France
;
_audit_update_record             
;
2024-04-08 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-04-02
_diffrn_radiation_xray_symbol    K-L~3~
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C32A-C27 = C28B-C27 = C28A-C27 = C29A-C28A = C29B-C28B = C31B-C30B = C30B-
 C29B = C30A-C29A = C31A-C30A = C32B-C31B = C51A-C50A = C51B-C50B = C50B-C49B =
 C50A-C49A = C54B-C49B = C54A-C49A = C54B-C53B = C54A-C53A = C53B-C52B = C53A-
 C52A = C52B-C51B = C61B-C60B = C62B-C61B = C62A-C61A = C61A-C60A = C64B-C59B =
 C64A-C59A = C64A-C63A = C64B-C63B = C63A-C62A = C60A-C59A = C60B-C59B = C4A-
 C3A = C5A-C4A = C6A-C5A = C6A-C1A = C3B-C2B = C3A-C2A = C2A-C1A = C2B-C1B =
 C6B-C1B = C4B-C3B = C5B-C4B = C6B-C5B = C18B-C17B = C22B-C17B = C18A-C17A =
 C22A-C17A = C22A-C21A = C22B-C21B = C21A-C20A = C21B-C20B = C20B-C19B = C20A-
 C19A = C19B-C18B = C19A-C18A
 1.5 with sigma of 0.05
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=
 Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(C6B)=Sof(H6BA)=
 Sof(H6BB)=1-FVAR(1)
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=
 Sof(H6AB)=FVAR(1)
 Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18C)=Sof(H18D)=Sof(C19B)=Sof(H19C)=
 Sof(H19D)=Sof(C20B)=Sof(H20C)=Sof(H20D)=Sof(C21B)=Sof(H21C)=Sof(H21D)=
 Sof(C22B)=Sof(H22C)=Sof(H22D)=1-FVAR(2)
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=Sof(H19A)=
 Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=Sof(H21B)=
 Sof(C22A)=Sof(H22A)=Sof(H22B)=FVAR(2)
 Sof(H27A)=Sof(C28B)=Sof(H28C)=Sof(H28D)=Sof(C29B)=Sof(H29C)=Sof(H29D)=
 Sof(C30B)=Sof(H30C)=Sof(H30D)=Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(C32B)=
 Sof(H32C)=Sof(H32D)=1-FVAR(3)
 Sof(H27)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(C29A)=Sof(H29A)=Sof(H29B)=
 Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=
 Sof(H32A)=Sof(H32B)=FVAR(3)
 Sof(C49B)=Sof(H49B)=Sof(C50B)=Sof(H50C)=Sof(H50D)=Sof(C51B)=Sof(H51C)=
 Sof(H51D)=Sof(C52B)=Sof(H52C)=Sof(H52D)=Sof(C53B)=Sof(H53C)=Sof(H53D)=
 Sof(C54B)=Sof(H54C)=Sof(H54D)=1-FVAR(4)
 Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50A)=Sof(H50B)=Sof(C51A)=Sof(H51A)=
 Sof(H51B)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(C53A)=Sof(H53A)=Sof(H53B)=
 Sof(C54A)=Sof(H54A)=Sof(H54B)=FVAR(4)
 Sof(C59B)=Sof(H59B)=Sof(C60B)=Sof(H60C)=Sof(H60D)=Sof(C61B)=Sof(H61C)=
 Sof(H61D)=Sof(C62B)=Sof(H62C)=Sof(H62D)=Sof(C63B)=Sof(H63C)=Sof(H63D)=
 Sof(C64B)=Sof(H64C)=Sof(H64D)=1-FVAR(5)
 Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(C61A)=Sof(H61A)=
 Sof(H61B)=Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(C63A)=Sof(H63A)=Sof(H63B)=
 Sof(C64A)=Sof(H64A)=Sof(H64B)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C27(H27), C27(H27A), C33(H33), C43(H43), C1A(H1A), C17A(H17A),
 C49A(H49A), C59A(H59A), C1B(H1B), C17B(H17B), C49B(H49B), C59B(H59B)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C23(H23A,H23B), C26(H26A,H26B), C34(H34A,H34B),
  C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,
 H39B), C42(H42A,H42B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
 C47(H47A,H47B), C48(H48A,H48B), C55(H55A,H55B), C58(H58A,H58B), C2A(H2AA,H2AB),
  C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C18A(H18A,
 H18B), C19A(H19A,H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,H22B),
 C28A(H28A,H28B), C29A(H29A,H29B), C30A(H30A,H30B), C31A(H31A,H31B), C32A(H32A,
 H32B), C50A(H50A,H50B), C51A(H51A,H51B), C52A(H52A,H52B), C53A(H53A,H53B),
 C54A(H54A,H54B), C60A(H60A,H60B), C61A(H61A,H61B), C62A(H62A,H62B), C63A(H63A,
 H63B), C64A(H64A,H64B), C2B(H2BA,H2BB), C3B(H3BA,H3BB), C4B(H4BA,H4BB),
 C5B(H5BA,H5BB), C6B(H6BA,H6BB), C18B(H18C,H18D), C19B(H19C,H19D), C20B(H20C,
 H20D), C21B(H21C,H21D), C22B(H22C,H22D), C28B(H28C,H28D), C29B(H29C,H29D),
 C30B(H30C,H30D), C31B(H31C,H31D), C32B(H32C,H32D), C50B(H50C,H50D), C51B(H51C,
 H51D), C52B(H52C,H52D), C53B(H53C,H53D), C54B(H54C,H54D), C60B(H60C,H60D),
 C61B(H61C,H61D), C62B(H62C,H62D), C63B(H63C,H63D), C64B(H64C,H64D)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C64 H104 Cu8 I8 S8'
_chemical_formula_moiety         'C64 H104 Cu8 I8 S8'
_chemical_formula_weight         2653.47
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -y, -z'

_cell_length_a                   11.8961(4)
_cell_length_b                   18.9380(7)
_cell_length_c                   20.9008(7)
_cell_angle_alpha                97.0884(14)
_cell_angle_beta                 104.7460(13)
_cell_angle_gamma                104.3167(13)
_cell_volume                     4324.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    250.0(1)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      2.283
_cell_measurement_theta_max      27.149
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    5.011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4772
_exptl_absorpt_correction_T_max  0.5644
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0805 before and 0.0534 after correction.
The Ratio of minimum to maximum transmission is 0.8455.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.479
_shelx_estimated_absorpt_T_max   0.678
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      250.0(1)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_type              ?
_diffrn_source_target            Mo
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            260876
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_theta_min         2.141
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19874
_reflns_number_gt                15694
_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       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0366P)²+10.5258P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         19874
_refine_ls_number_parameters     914
_refine_ls_number_restraints     734
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1021
_refine_ls_wR_factor_gt          0.0899
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.609
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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 0.34970(3) -0.15260(2) -0.28628(2) 0.05815(9) Uani 1 1 d . . . . .
I2 I 0.22901(3) 0.05471(2) -0.29295(2) 0.06535(10) Uani 1 1 d . . . . .
I3 I 0.51698(4) 0.04501(2) -0.11561(2) 0.06749(10) Uani 1 1 d . . . . .
I4 I 0.58540(3) 0.04768(2) -0.31938(2) 0.06823(10) Uani 1 1 d . . . . .
I5 I 0.75575(3) 0.35223(2) 0.21311(2) 0.05894(9) Uani 1 1 d . . . . .
I6 I 0.67594(4) 0.56350(2) 0.18598(2) 0.07487(11) Uani 1 1 d . . . . .
I7 I 0.92187(4) 0.54517(2) 0.38489(2) 0.06981(11) Uani 1 1 d . . . . .
I8 I 1.04744(4) 0.54288(2) 0.20174(2) 0.07581(12) Uani 1 1 d . . . . .
Cu1 Cu 0.32339(6) -0.03247(4) -0.21211(4) 0.06525(17) Uani 1 1 d . . . . .
Cu2 Cu 0.35419(7) -0.02796(4) -0.33688(3) 0.06481(17) Uani 1 1 d . . . . .
Cu3 Cu 0.53802(7) -0.03339(4) -0.22261(4) 0.06932(18) Uani 1 1 d . . . . .
Cu4 Cu 0.47081(7) 0.09390(4) -0.23793(4) 0.06958(18) Uani 1 1 d . . . . .
Cu5 Cu 0.73447(7) 0.47654(4) 0.27937(4) 0.06673(18) Uani 1 1 d . . . . .
Cu6 Cu 0.81161(7) 0.47475(4) 0.16135(3) 0.06888(19) Uani 1 1 d . . . . .
Cu7 Cu 0.95506(7) 0.46409(4) 0.28461(4) 0.07046(18) Uani 1 1 d . . . . .
Cu8 Cu 0.90141(8) 0.59572(4) 0.26197(4) 0.0741(2) Uani 1 1 d . . . . .
S1 S 0.15687(13) -0.07319(9) -0.17579(7) 0.0655(3) Uani 1 1 d . . . . .
S2 S -0.28266(13) -0.06239(9) -0.19288(8) 0.0671(4) Uani 1 1 d . . . . .
S3 S 0.54160(15) 0.21805(8) -0.18778(7) 0.0729(4) Uani 1 1 d . . . . .
S4 S 0.74820(16) 0.42626(9) 0.04677(7) 0.0712(4) Uani 1 1 d . . . . .
S5 S 0.55630(14) 0.45109(9) 0.30724(8) 0.0690(4) Uani 1 1 d . . . . .
S6 S 0.11873(15) 0.42176(10) 0.32641(9) 0.0776(4) Uani 1 1 d . . . . .
S7 S 0.99483(16) 0.71835(8) 0.31366(7) 0.0709(4) Uani 1 1 d . . . . .
S8 S 1.24191(14) 0.92157(8) 0.55204(7) 0.0670(4) Uani 1 1 d . . . . .
C7 C 0.0500(5) -0.1311(4) -0.2536(3) 0.0780(17) Uani 1 1 d . . . . .
H7A H 0.065256 -0.108640 -0.291509 0.094 Uiso 1 1 calc R U . . .
H7B H 0.064362 -0.179926 -0.259083 0.094 Uiso 1 1 calc R U . . .
C8 C -0.0763(5) -0.1412(4) -0.2562(3) 0.0704(15) Uani 1 1 d . . . . .
C9 C -0.1772(5) -0.1434(4) -0.2596(3) 0.0725(15) Uani 1 1 d . . . . .
C10 C -0.2969(6) -0.1368(4) -0.2603(3) 0.0833(19) Uani 1 1 d . . . . .
H10A H -0.347059 -0.183726 -0.254575 0.100 Uiso 1 1 calc R U . . .
H10B H -0.336840 -0.126557 -0.303819 0.100 Uiso 1 1 calc R U . . .
C11 C -0.2607(6) -0.1084(4) -0.1211(3) 0.0735(15) Uani 1 1 d . . . . .
H11 H -0.205012 -0.138524 -0.125729 0.088 Uiso 1 1 calc R U . . .
C12 C -0.1995(7) -0.0496(5) -0.0573(3) 0.094(2) Uani 1 1 d . . . . .
H12A H -0.251310 -0.017566 -0.052549 0.113 Uiso 1 1 calc R U . . .
H12B H -0.122336 -0.018603 -0.060114 0.113 Uiso 1 1 calc R U . . .
C13 C -0.1758(9) -0.0855(6) 0.0042(4) 0.124(3) Uani 1 1 d . . . . .
H13A H -0.115633 -0.112222 0.002262 0.148 Uiso 1 1 calc R U . . .
H13B H -0.142307 -0.046646 0.045235 0.148 Uiso 1 1 calc R U . . .
C14 C -0.2903(11) -0.1385(8) 0.0073(5) 0.151(4) Uani 1 1 d . . . . .
H14A H -0.270798 -0.163119 0.045527 0.181 Uiso 1 1 calc R U . . .
H14B H -0.346177 -0.110459 0.015233 0.181 Uiso 1 1 calc R U . . .
C15 C -0.3512(10) -0.1954(6) -0.0549(6) 0.142(4) Uani 1 1 d . . . . .
H15A H -0.427757 -0.226424 -0.051333 0.171 Uiso 1 1 calc R U . . .
H15B H -0.299624 -0.227568 -0.059978 0.171 Uiso 1 1 calc R U . . .
C16 C -0.3779(7) -0.1600(4) -0.1185(4) 0.094(2) Uani 1 1 d . . . . .
H16A H -0.412646 -0.199131 -0.159324 0.113 Uiso 1 1 calc R U . . .
H16B H -0.436685 -0.132255 -0.116279 0.113 Uiso 1 1 calc R U . . .
C23 C 0.4304(6) 0.2289(4) -0.1438(3) 0.0873(19) Uani 1 1 d . . . . .
H23A H 0.363595 0.240985 -0.174443 0.105 Uiso 1 1 calc R U . . .
H23B H 0.396664 0.181674 -0.131501 0.105 Uiso 1 1 calc R U . . .
C24 C 0.4830(6) 0.2870(3) -0.0831(3) 0.0756(17) Uani 1 1 d . . . . .
C25 C 0.5288(6) 0.3309(3) -0.0328(3) 0.0762(17) Uani 1 1 d . . . . .
C26 C 0.5875(7) 0.3830(4) 0.0321(3) 0.087(2) Uani 1 1 d . . . . .
H26A H 0.576979 0.356425 0.068502 0.104 Uiso 1 1 calc R U . . .
H26B H 0.546776 0.421992 0.033875 0.104 Uiso 1 1 calc R U . . .
C27 C 0.7442(8) 0.5000(4) -0.0004(4) 0.098(2) Uani 1 1 d D . . . .
H27 H 0.678048 0.519367 0.007996 0.117 Uiso 0.731(9) 1 calc R U P A 1
H27A H 0.682880 0.472339 -0.043570 0.117 Uiso 0.269(9) 1 calc R U P A 2
C33 C 0.5588(6) 0.4063(3) 0.3793(3) 0.0716(15) Uani 1 1 d . . . . .
H33 H 0.473688 0.381256 0.376580 0.086 Uiso 1 1 calc R U . . .
C34 C 0.6113(8) 0.4651(4) 0.4423(3) 0.091(2) Uani 1 1 d . . . . .
H34A H 0.563593 0.500663 0.440686 0.109 Uiso 1 1 calc R U . . .
H34B H 0.694863 0.492258 0.445629 0.109 Uiso 1 1 calc R U . . .
C35 C 0.6103(9) 0.4296(5) 0.5045(4) 0.108(2) Uani 1 1 d . . . . .
H35A H 0.649334 0.468097 0.545600 0.130 Uiso 1 1 calc R U . . .
H35B H 0.526155 0.406938 0.503449 0.130 Uiso 1 1 calc R U . . .
C36 C 0.6745(10) 0.3727(7) 0.5058(5) 0.137(4) Uani 1 1 d . . . . .
H36A H 0.670421 0.349821 0.545048 0.164 Uiso 1 1 calc R U . . .
H36B H 0.760293 0.396359 0.510801 0.164 Uiso 1 1 calc R U . . .
C37 C 0.6218(13) 0.3138(6) 0.4432(5) 0.156(5) Uani 1 1 d . . . . .
H37A H 0.537883 0.287397 0.439775 0.187 Uiso 1 1 calc R U . . .
H37B H 0.668616 0.277765 0.445351 0.187 Uiso 1 1 calc R U . . .
C38 C 0.6245(9) 0.3490(4) 0.3801(4) 0.107(3) Uani 1 1 d . . . . .
H38A H 0.708730 0.371776 0.381505 0.129 Uiso 1 1 calc R U . . .
H38B H 0.585655 0.310448 0.339060 0.129 Uiso 1 1 calc R U . . .
C39 C 0.4538(6) 0.3765(4) 0.2391(3) 0.088(2) Uani 1 1 d . . . . .
H39A H 0.454910 0.390669 0.195723 0.106 Uiso 1 1 calc R U . . .
H39B H 0.480875 0.331733 0.240969 0.106 Uiso 1 1 calc R U . . .
C40 C 0.3299(6) 0.3605(4) 0.2445(3) 0.0830(18) Uani 1 1 d . . . . .
C41 C 0.2317(6) 0.3534(4) 0.2506(3) 0.0795(17) Uani 1 1 d . . . . .
C42 C 0.1119(6) 0.3502(4) 0.2573(4) 0.090(2) Uani 1 1 d . . . . .
H42A H 0.074701 0.301171 0.265280 0.108 Uiso 1 1 calc R U . . .
H42B H 0.060340 0.356712 0.214972 0.108 Uiso 1 1 calc R U . . .
C43 C 0.0994(7) 0.3756(4) 0.3950(4) 0.0903(19) Uani 1 1 d . . . . .
H43 H 0.108638 0.415155 0.433275 0.108 Uiso 1 1 calc R U . . .
C44 C 0.1977(8) 0.3401(5) 0.4186(5) 0.116(3) Uani 1 1 d . . . . .
H44A H 0.277300 0.377056 0.429718 0.140 Uiso 1 1 calc R U . . .
H44B H 0.192954 0.300130 0.382531 0.140 Uiso 1 1 calc R U . . .
C45 C 0.1836(9) 0.3081(6) 0.4816(5) 0.131(3) Uani 1 1 d . . . . .
H45A H 0.245114 0.282223 0.495011 0.157 Uiso 1 1 calc R U . . .
H45B H 0.197370 0.348932 0.518983 0.157 Uiso 1 1 calc R U . . .
C46 C 0.0601(9) 0.2552(5) 0.4682(6) 0.142(4) Uani 1 1 d . . . . .
H46A H 0.049345 0.211981 0.433762 0.170 Uiso 1 1 calc R U . . .
H46B H 0.053441 0.237505 0.509660 0.170 Uiso 1 1 calc R U . . .
C47 C -0.0378(8) 0.2906(5) 0.4449(4) 0.105(2) Uani 1 1 d . . . . .
H47A H -0.033140 0.330505 0.481051 0.126 Uiso 1 1 calc R U . . .
H47B H -0.117520 0.253700 0.433553 0.126 Uiso 1 1 calc R U . . .
C48 C -0.0223(7) 0.3229(4) 0.3819(4) 0.093(2) Uani 1 1 d . . . . .
H48A H -0.035387 0.281971 0.344697 0.112 Uiso 1 1 calc R U . . .
H48B H -0.084146 0.348399 0.368031 0.112 Uiso 1 1 calc R U . . .
C55 C 1.1469(7) 0.7145(4) 0.3520(3) 0.089(2) Uani 1 1 d . . . . .
H55A H 1.141940 0.667644 0.368011 0.107 Uiso 1 1 calc R U . . .
H55B H 1.189542 0.714549 0.317629 0.107 Uiso 1 1 calc R U . . .
C56 C 1.2182(6) 0.7764(3) 0.4088(3) 0.0733(16) Uani 1 1 d . . . . .
C57 C 1.2748(6) 0.8232(3) 0.4564(3) 0.0755(16) Uani 1 1 d . . . . .
C58 C 1.3404(6) 0.8803(4) 0.5176(3) 0.0865(19) Uani 1 1 d . . . . .
H58A H 1.400151 0.919465 0.507171 0.104 Uiso 1 1 calc R U . . .
H58B H 1.384789 0.858029 0.551812 0.104 Uiso 1 1 calc R U . . .
C1A C 0.1705(8) -0.1551(5) -0.1331(5) 0.063(2) Uani 0.638(12) 1 d D . P B 1
H1A H 0.167387 -0.197338 -0.167182 0.075 Uiso 0.638(12) 1 calc R U P B 1
C2A C 0.2935(9) -0.1322(6) -0.0788(5) 0.069(3) Uani 0.638(12) 1 d D . P B 1
H2AA H 0.358878 -0.120635 -0.099813 0.083 Uiso 0.638(12) 1 calc R U P B 1
H2AB H 0.300701 -0.087359 -0.047182 0.083 Uiso 0.638(12) 1 calc R U P B 1
C3A C 0.306(2) -0.1938(12) -0.0411(9) 0.078(4) Uani 0.638(12) 1 d D . P B 1
H3AA H 0.384077 -0.177666 -0.005626 0.093 Uiso 0.638(12) 1 calc R U P B 1
H3AB H 0.305323 -0.237150 -0.072228 0.093 Uiso 0.638(12) 1 calc R U P B 1
C4A C 0.2042(15) -0.2160(9) -0.0094(7) 0.097(5) Uani 0.638(12) 1 d D . P B 1
H4AA H 0.213073 -0.257830 0.012655 0.117 Uiso 0.638(12) 1 calc R U P B 1
H4AB H 0.209355 -0.174192 0.025001 0.117 Uiso 0.638(12) 1 calc R U P B 1
C5A C 0.0823(13) -0.2378(8) -0.0622(7) 0.109(5) Uani 0.638(12) 1 d D . P B 1
H5AA H 0.018319 -0.247501 -0.039998 0.131 Uiso 0.638(12) 1 calc R U P B 1
H5AB H 0.073013 -0.283981 -0.092581 0.131 Uiso 0.638(12) 1 calc R U P B 1
C6A C 0.0658(11) -0.1784(9) -0.1037(7) 0.093(4) Uani 0.638(12) 1 d D . P B 1
H6AA H -0.010673 -0.197772 -0.140368 0.111 Uiso 0.638(12) 1 calc R U P B 1
H6AB H 0.060872 -0.134958 -0.074947 0.111 Uiso 0.638(12) 1 calc R U P B 1
C17A C 0.5052(8) 0.2847(5) -0.2414(5) 0.061(2) Uani 0.622(10) 1 d D . P C 1
H17A H 0.499793 0.328354 -0.212286 0.073 Uiso 0.622(10) 1 calc R U P C 1
C18A C 0.3868(10) 0.2547(6) -0.2991(5) 0.074(3) Uani 0.622(10) 1 d D . P C 1
H18A H 0.387202 0.208687 -0.326136 0.088 Uiso 0.622(10) 1 calc R U P C 1
H18B H 0.318211 0.243027 -0.280532 0.088 Uiso 0.622(10) 1 calc R U P C 1
C19A C 0.3707(11) 0.3109(7) -0.3441(6) 0.090(3) Uani 0.622(10) 1 d D . P C 1
H19A H 0.297566 0.288577 -0.382556 0.107 Uiso 0.622(10) 1 calc R U P C 1
H19B H 0.359492 0.354256 -0.318576 0.107 Uiso 0.622(10) 1 calc R U P C 1
C20A C 0.4786(15) 0.3355(10) -0.3697(8) 0.107(4) Uani 0.622(10) 1 d D . P C 1
H20A H 0.484639 0.292845 -0.398903 0.128 Uiso 0.622(10) 1 calc R U P C 1
H20B H 0.465853 0.372902 -0.397049 0.128 Uiso 0.622(10) 1 calc R U P C 1
C21A C 0.5956(12) 0.3676(8) -0.3141(7) 0.089(3) Uani 0.622(10) 1 d D . P C 1
H21A H 0.594619 0.413781 -0.287512 0.107 Uiso 0.622(10) 1 calc R U P C 1
H21B H 0.663746 0.379128 -0.333080 0.107 Uiso 0.622(10) 1 calc R U P C 1
C22A C 0.6111(10) 0.3096(8) -0.2679(7) 0.097(4) Uani 0.622(10) 1 d D . P C 1
H22A H 0.621646 0.266109 -0.293759 0.116 Uiso 0.622(10) 1 calc R U P C 1
H22B H 0.684855 0.331531 -0.229777 0.116 Uiso 0.622(10) 1 calc R U P C 1
C28A C 0.7131(12) 0.4786(6) -0.0725(4) 0.116(4) Uani 0.731(9) 1 d D . P A 1
H28A H 0.632456 0.442238 -0.089308 0.139 Uiso 0.731(9) 1 calc R U P A 1
H28B H 0.771475 0.454531 -0.083735 0.139 Uiso 0.731(9) 1 calc R U P A 1
C29A C 0.7125(15) 0.5421(8) -0.1068(6) 0.156(7) Uani 0.731(9) 1 d D . P A 1
H29A H 0.703504 0.524897 -0.154533 0.187 Uiso 0.731(9) 1 calc R U P A 1
H29B H 0.640912 0.557994 -0.104729 0.187 Uiso 0.731(9) 1 calc R U P A 1
C30A C 0.8153(15) 0.6042(9) -0.0810(6) 0.131(6) Uani 0.731(9) 1 d D . P A 1
H30A H 0.799773 0.645317 -0.102651 0.157 Uiso 0.731(9) 1 calc R U P A 1
H30B H 0.883921 0.592116 -0.092848 0.157 Uiso 0.731(9) 1 calc R U P A 1
C31A C 0.850(2) 0.6297(8) -0.0051(6) 0.197(11) Uani 0.731(9) 1 d D . P A 1
H31A H 0.929014 0.668199 0.010610 0.237 Uiso 0.731(9) 1 calc R U P A 1
H31B H 0.789584 0.651062 0.006727 0.237 Uiso 0.731(9) 1 calc R U P A 1
C32A C 0.8585(16) 0.5646(8) 0.0284(6) 0.175(8) Uani 0.731(9) 1 d D . P A 1
H32A H 0.872084 0.580011 0.076974 0.209 Uiso 0.731(9) 1 calc R U P A 1
H32B H 0.928100 0.548649 0.022417 0.209 Uiso 0.731(9) 1 calc R U P A 1
C49A C 1.0452(14) 0.7809(7) 0.2596(6) 0.074(3) Uani 0.589(11) 1 d D . P D 1
H49A H 1.114207 0.822906 0.288765 0.089 Uiso 0.589(11) 1 calc R U P D 1
C50A C 1.0831(13) 0.7504(7) 0.2029(6) 0.082(3) Uani 0.589(11) 1 d D . P D 1
H50A H 1.017337 0.707308 0.174262 0.099 Uiso 0.589(11) 1 calc R U P D 1
H50B H 1.154211 0.733394 0.220554 0.099 Uiso 0.589(11) 1 calc R U P D 1
C51A C 1.1143(15) 0.8085(9) 0.1604(7) 0.110(5) Uani 0.589(11) 1 d D . P D 1
H51A H 1.189202 0.847169 0.186647 0.132 Uiso 0.589(11) 1 calc R U P D 1
H51B H 1.128895 0.784768 0.120117 0.132 Uiso 0.589(11) 1 calc R U P D 1
C52A C 1.0129(18) 0.8442(13) 0.1389(8) 0.117(6) Uani 0.589(11) 1 d D . P D 1
H52A H 1.041487 0.885160 0.117116 0.140 Uiso 0.589(11) 1 calc R U P D 1
H52B H 0.943891 0.807298 0.105132 0.140 Uiso 0.589(11) 1 calc R U P D 1
C53A C 0.972(2) 0.8720(12) 0.1919(10) 0.133(7) Uani 0.589(11) 1 d D . P D 1
H53A H 0.899064 0.887036 0.172959 0.160 Uiso 0.589(11) 1 calc R U P D 1
H53B H 1.034725 0.915970 0.221144 0.160 Uiso 0.589(11) 1 calc R U P D 1
C54A C 0.941(2) 0.8104(15) 0.2349(12) 0.201(14) Uani 0.589(11) 1 d D . P D 1
H54A H 0.919415 0.831928 0.273555 0.241 Uiso 0.589(11) 1 calc R U P D 1
H54B H 0.870673 0.769504 0.207017 0.241 Uiso 0.589(11) 1 calc R U P D 1
C59A C 1.2192(9) 1.0001(6) 0.5114(5) 0.070(2) Uani 0.693(13) 1 d D . P E 1
H59A H 1.165075 1.020690 0.532178 0.084 Uiso 0.693(13) 1 calc R U P E 1
C60A C 1.1525(11) 0.9756(6) 0.4374(5) 0.098(4) Uani 0.693(13) 1 d D . P E 1
H60A H 1.073801 0.939355 0.430918 0.118 Uiso 0.693(13) 1 calc R U P E 1
H60B H 1.199453 0.951554 0.414385 0.118 Uiso 0.693(13) 1 calc R U P E 1
C61A C 1.1325(14) 1.0431(9) 0.4066(7) 0.118(5) Uani 0.693(13) 1 d D . P E 1
H61A H 1.097212 1.026899 0.357591 0.141 Uiso 0.693(13) 1 calc R U P E 1
H61B H 1.073804 1.061304 0.424231 0.141 Uiso 0.693(13) 1 calc R U P E 1
C62A C 1.2425(14) 1.1034(8) 0.4209(7) 0.115(4) Uani 0.693(13) 1 d D . P E 1
H62A H 1.221840 1.145616 0.403148 0.138 Uiso 0.693(13) 1 calc R U P E 1
H62B H 1.296010 1.087558 0.397159 0.138 Uiso 0.693(13) 1 calc R U P E 1
C63A C 1.3087(15) 1.1282(7) 0.4934(7) 0.119(5) Uani 0.693(13) 1 d D . P E 1
H63A H 1.260607 1.151163 0.516416 0.143 Uiso 0.693(13) 1 calc R U P E 1
H63B H 1.385756 1.165761 0.499274 0.143 Uiso 0.693(13) 1 calc R U P E 1
C64A C 1.3342(12) 1.0634(7) 0.5254(7) 0.084(4) Uani 0.693(13) 1 d D . P E 1
H64A H 1.392767 1.045464 0.507465 0.100 Uiso 0.693(13) 1 calc R U P E 1
H64B H 1.370372 1.080638 0.574300 0.100 Uiso 0.693(13) 1 calc R U P E 1
C1B C 0.1882(15) -0.1115(10) -0.1036(9) 0.063(4) Uiso 0.362(12) 1 d D . P B 2
H1B H 0.244205 -0.070499 -0.066531 0.076 Uiso 0.362(12) 1 calc R U P B 2
C2B C 0.2544(19) -0.1678(11) -0.1125(10) 0.072(5) Uiso 0.362(12) 1 d D . P B 2
H2BA H 0.330665 -0.143645 -0.121026 0.086 Uiso 0.362(12) 1 calc R U P B 2
H2BB H 0.205140 -0.206463 -0.152321 0.086 Uiso 0.362(12) 1 calc R U P B 2
C3B C 0.284(4) -0.205(3) -0.050(2) 0.089(13) Uiso 0.362(12) 1 d D . P B 2
H3BA H 0.316634 -0.246390 -0.061307 0.107 Uiso 0.362(12) 1 calc R U P B 2
H3BB H 0.345630 -0.169051 -0.012194 0.107 Uiso 0.362(12) 1 calc R U P B 2
C4B C 0.172(3) -0.2345(17) -0.0298(16) 0.091(9) Uiso 0.362(12) 1 d D . P B 2
H4BA H 0.116431 -0.276551 -0.064889 0.109 Uiso 0.362(12) 1 calc R U P B 2
H4BB H 0.194854 -0.253018 0.012027 0.109 Uiso 0.362(12) 1 calc R U P B 2
C5B C 0.109(2) -0.1775(12) -0.0191(11) 0.088(6) Uiso 0.362(12) 1 d D . P B 2
H5BA H 0.160446 -0.138658 0.020115 0.106 Uiso 0.362(12) 1 calc R U P B 2
H5BB H 0.033294 -0.200633 -0.009710 0.106 Uiso 0.362(12) 1 calc R U P B 2
C6B C 0.081(2) -0.1423(12) -0.0819(11) 0.076(6) Uiso 0.362(12) 1 d D . P B 2
H6BA H 0.020118 -0.180024 -0.119173 0.092 Uiso 0.362(12) 1 calc R U P B 2
H6BB H 0.044889 -0.102383 -0.071870 0.092 Uiso 0.362(12) 1 calc R U P B 2
C17B C 0.5557(17) 0.2677(9) -0.2608(8) 0.066(4) Uiso 0.378(10) 1 d D . P C 2
H17B H 0.625494 0.258368 -0.274430 0.079 Uiso 0.378(10) 1 calc R U P C 2
C18B C 0.451(2) 0.2394(13) -0.3188(11) 0.105(7) Uiso 0.378(10) 1 d D . P C 2
H18C H 0.378529 0.238584 -0.304691 0.127 Uiso 0.378(10) 1 calc R U P C 2
H18D H 0.445424 0.187970 -0.337155 0.127 Uiso 0.378(10) 1 calc R U P C 2
C19B C 0.453(2) 0.2838(13) -0.3737(12) 0.105(7) Uiso 0.378(10) 1 d D . P C 2
H19C H 0.372613 0.267927 -0.407160 0.127 Uiso 0.378(10) 1 calc R U P C 2
H19D H 0.511573 0.273678 -0.396488 0.127 Uiso 0.378(10) 1 calc R U P C 2
C20B C 0.487(3) 0.3663(15) -0.3463(14) 0.110(10) Uiso 0.378(10) 1 d D . P C 2
H20C H 0.504600 0.393167 -0.381454 0.132 Uiso 0.378(10) 1 calc R U P C 2
H20D H 0.417086 0.378047 -0.335766 0.132 Uiso 0.378(10) 1 calc R U P C 2
C21B C 0.593(3) 0.3932(16) -0.2853(13) 0.111(9) Uiso 0.378(10) 1 d D . P C 2
H21C H 0.600041 0.444998 -0.267242 0.133 Uiso 0.378(10) 1 calc R U P C 2
H21D H 0.665648 0.393171 -0.298869 0.133 Uiso 0.378(10) 1 calc R U P C 2
C22B C 0.5920(18) 0.3513(10) -0.2297(9) 0.080(5) Uiso 0.378(10) 1 d D . P C 2
H22C H 0.533605 0.361348 -0.206736 0.096 Uiso 0.378(10) 1 calc R U P C 2
H22D H 0.672692 0.366471 -0.196536 0.096 Uiso 0.378(10) 1 calc R U P C 2
C28B C 0.859(3) 0.5125(17) -0.0209(16) 0.098(9) Uiso 0.269(9) 1 d D . P A 2
H28C H 0.929188 0.529672 0.019700 0.118 Uiso 0.269(9) 1 calc R U P A 2
H28D H 0.861294 0.465148 -0.044696 0.118 Uiso 0.269(9) 1 calc R U P A 2
C29B C 0.868(3) 0.5686(16) -0.0658(16) 0.092(8) Uiso 0.269(9) 1 d D . P A 2
H29C H 0.953336 0.588093 -0.065021 0.110 Uiso 0.269(9) 1 calc R U P A 2
H29D H 0.820323 0.544653 -0.112406 0.110 Uiso 0.269(9) 1 calc R U P A 2
C30B C 0.823(3) 0.631(2) -0.042(3) 0.109(12) Uiso 0.269(9) 1 d D . P A 2
H30C H 0.875693 0.657283 0.002911 0.131 Uiso 0.269(9) 1 calc R U P A 2
H30D H 0.828426 0.666645 -0.072709 0.131 Uiso 0.269(9) 1 calc R U P A 2
C31B C 0.701(3) 0.606(2) -0.0408(19) 0.124(12) Uiso 0.269(9) 1 d D . P A 2
H31C H 0.648440 0.576377 -0.085005 0.149 Uiso 0.269(9) 1 calc R U P A 2
H31D H 0.671313 0.647907 -0.029313 0.149 Uiso 0.269(9) 1 calc R U P A 2
C32B C 0.700(2) 0.5568(14) 0.0136(12) 0.076(7) Uiso 0.269(9) 1 d D . P A 2
H32C H 0.750102 0.587330 0.057864 0.091 Uiso 0.269(9) 1 calc R U P A 2
H32D H 0.617236 0.537557 0.015494 0.091 Uiso 0.269(9) 1 calc R U P A 2
C49B C 0.9746(17) 0.7771(9) 0.2453(8) 0.062(4) Uiso 0.411(11) 1 d D . P D 2
H49B H 0.889459 0.778930 0.233088 0.074 Uiso 0.411(11) 1 calc R U P D 2
C50B C 0.997(2) 0.7450(12) 0.1843(10) 0.102(6) Uiso 0.411(11) 1 d D . P D 2
H50C H 0.940000 0.695005 0.166006 0.122 Uiso 0.411(11) 1 calc R U P D 2
H50D H 1.079471 0.740569 0.195403 0.122 Uiso 0.411(11) 1 calc R U P D 2
C51B C 0.980(2) 0.7931(13) 0.1317(13) 0.114(9) Uiso 0.411(11) 1 d D . P D 2
H51C H 0.898098 0.798361 0.120359 0.137 Uiso 0.411(11) 1 calc R U P D 2
H51D H 0.993957 0.770956 0.090465 0.137 Uiso 0.411(11) 1 calc R U P D 2
C52B C 1.079(2) 0.8727(12) 0.1648(12) 0.100(7) Uiso 0.411(11) 1 d D . P D 2
H52C H 1.161263 0.867181 0.178764 0.120 Uiso 0.411(11) 1 calc R U P D 2
H52D H 1.076533 0.906046 0.132515 0.120 Uiso 0.411(11) 1 calc R U P D 2
C53B C 1.0467(19) 0.9014(11) 0.2225(10) 0.085(5) Uiso 0.411(11) 1 d D . P D 2
H53C H 0.963275 0.904403 0.207432 0.102 Uiso 0.411(11) 1 calc R U P D 2
H53D H 1.100288 0.951858 0.242616 0.102 Uiso 0.411(11) 1 calc R U P D 2
C54B C 1.0554(14) 0.8548(7) 0.2750(7) 0.061(4) Uiso 0.411(11) 1 d D . P D 2
H54C H 1.031128 0.876173 0.312594 0.073 Uiso 0.411(11) 1 calc R U P D 2
H54D H 1.139663 0.853984 0.292530 0.073 Uiso 0.411(11) 1 calc R U P D 2
C59B C 1.2382(18) 0.9788(12) 0.4874(12) 0.060(6) Uiso 0.307(13) 1 d D . P E 2
H59B H 1.231984 0.948277 0.443904 0.072 Uiso 0.307(13) 1 calc R U P E 2
C60B C 1.1184(19) 1.0006(12) 0.4817(12) 0.078(7) Uiso 0.307(13) 1 d D . P E 2
H60C H 1.048808 0.955796 0.464846 0.093 Uiso 0.307(13) 1 calc R U P E 2
H60D H 1.118920 1.023442 0.526523 0.093 Uiso 0.307(13) 1 calc R U P E 2
C61B C 1.105(3) 1.0553(16) 0.4339(15) 0.089(9) Uiso 0.307(13) 1 d D . P E 2
H61C H 1.094674 1.030557 0.387947 0.107 Uiso 0.307(13) 1 calc R U P E 2
H61D H 1.031744 1.070706 0.433610 0.107 Uiso 0.307(13) 1 calc R U P E 2
C62B C 1.208(2) 1.1193(15) 0.4545(17) 0.091(8) Uiso 0.307(13) 1 d D . P E 2
H62C H 1.214991 1.145586 0.499310 0.109 Uiso 0.307(13) 1 calc R U P E 2
H62D H 1.197274 1.152970 0.422925 0.109 Uiso 0.307(13) 1 calc R U P E 2
C63B C 1.327(2) 1.0986(13) 0.4568(14) 0.076(6) Uiso 0.307(13) 1 d D . P E 2
H63C H 1.396932 1.143276 0.473660 0.091 Uiso 0.307(13) 1 calc R U P E 2
H63D H 1.324557 1.076323 0.411351 0.091 Uiso 0.307(13) 1 calc R U P E 2
C64B C 1.339(3) 1.0424(16) 0.5043(16) 0.090(11) Uiso 0.307(13) 1 d D . P E 2
H64C H 1.411555 1.026454 0.503552 0.108 Uiso 0.307(13) 1 calc R U P E 2
H64D H 1.352466 1.067725 0.550516 0.108 Uiso 0.307(13) 1 calc R U P E 2


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 2.7214(8) . ?
I1 Cu2 2.6972(8) . ?
I1 Cu3 2.6694(8) . ?
I2 Cu1 2.7350(8) . ?
I2 Cu2 2.6469(8) . ?
I2 Cu4 2.6828(9) . ?
I3 Cu1 2.5997(8) . ?
I3 Cu3 2.6301(9) . ?
I3 Cu4 2.7957(8) . ?
I4 Cu2 2.6760(8) . ?
I4 Cu3 2.7720(8) . ?
I4 Cu4 2.6317(9) . ?
I5 Cu5 2.6819(8) . ?
I5 Cu6 2.6867(8) . ?
I5 Cu7 2.6970(8) . ?
I6 Cu5 2.7704(8) . ?
I6 Cu6 2.6919(9) . ?
I6 Cu8 2.6213(9) . ?
I7 Cu5 2.6229(8) . ?
I7 Cu7 2.6141(9) . ?
I7 Cu8 2.8250(8) . ?
I8 Cu6 2.6426(9) . ?
I8 Cu7 2.6890(9) . ?
I8 Cu8 2.6957(10) . ?
Cu1 Cu2 2.7326(10) . ?
Cu1 Cu3 2.6218(10) . ?
Cu1 Cu4 2.7962(10) . ?
Cu1 S1 2.2912(15) . ?
Cu2 Cu3 2.8302(10) . ?
Cu2 Cu4 2.7029(10) . ?
Cu2 S8 2.3087(15) 1_444 ?
Cu3 Cu4 2.7507(11) . ?
Cu3 S2 2.2863(16) 1_655 ?
Cu4 S3 2.3019(16) . ?
Cu5 Cu6 2.8416(10) . ?
Cu5 Cu7 2.6683(11) . ?
Cu5 Cu8 2.7429(10) . ?
Cu5 S5 2.2928(17) . ?
Cu6 Cu7 2.7660(10) . ?
Cu6 Cu8 2.6962(10) . ?
Cu6 S4 2.3114(15) . ?
Cu7 Cu8 2.7876(11) . ?
Cu7 S6 2.2967(18) 1_655 ?
Cu8 S7 2.2997(16) . ?
S1 C7 1.811(6) . ?
S1 C1A 1.902(9) . ?
S1 C1B 1.748(16) . ?
S2 C10 1.809(7) . ?
S2 C11 1.820(6) . ?
S3 C23 1.828(8) . ?
S3 C17A 1.845(9) . ?
S3 C17B 1.911(18) . ?
S4 C26 1.812(7) . ?
S4 C27 1.809(7) . ?
S5 C33 1.815(6) . ?
S5 C39 1.810(7) . ?
S6 C42 1.825(7) . ?
S6 C43 1.803(8) . ?
S7 C55 1.806(8) . ?
S7 C49A 1.833(10) . ?
S7 C49B 1.921(17) . ?
S8 C58 1.801(7) . ?
S8 C59A 1.844(9) . ?
S8 C59B 1.83(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C8 1.452(8) . ?
C8 C9 1.175(8) . ?
C9 C10 1.456(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11 0.9900 . ?
C11 C12 1.513(9) . ?
C11 C16 1.510(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 C13 1.521(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 C14 1.501(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 C15 1.471(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 C16 1.558(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 C24 1.457(8) . ?
C24 C25 1.167(8) . ?
C25 C26 1.465(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 H27 0.9900 . ?
C27 H27A 0.9900 . ?
C27 C28A 1.436(11) . ?
C27 C32A 1.513(14) . ?
C27 C28B 1.51(3) . ?
C27 C32B 1.34(2) . ?
C33 H33 0.9900 . ?
C33 C34 1.497(9) . ?
C33 C38 1.485(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 C35 1.537(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 C36 1.466(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 C37 1.492(14) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 C38 1.553(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 C40 1.466(9) . ?
C40 C41 1.184(9) . ?
C41 C42 1.454(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 H43 0.9900 . ?
C43 C44 1.497(10) . ?
C43 C48 1.478(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 C45 1.545(13) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 C46 1.495(13) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 C47 1.492(12) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 C48 1.551(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 C56 1.467(8) . ?
C56 C57 1.172(8) . ?
C57 C58 1.467(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C1A H1A 0.9900 . ?
C1A C2A 1.529(13) . ?
C1A C6A 1.521(13) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A C3A 1.50(2) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A C4A 1.52(2) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A C5A 1.51(2) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A C6A 1.522(17) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C17A H17A 0.9900 . ?
C17A C18A 1.527(12) . ?
C17A C22A 1.498(14) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A C19A 1.518(13) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A C20A 1.505(18) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A C21A 1.497(19) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A C22A 1.564(16) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A C29A 1.475(15) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A C30A 1.402(17) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A C31A 1.516(16) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A C32A 1.503(19) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C49A H49A 0.9900 . ?
C49A C50A 1.475(14) . ?
C49A C54A 1.484(19) . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A C51A 1.532(15) . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A C52A 1.52(2) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A C53A 1.41(2) . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A C54A 1.59(2) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C59A H59A 0.9900 . ?
C59A C60A 1.501(14) . ?
C59A C64A 1.514(14) . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A C61A 1.541(16) . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A C62A 1.444(18) . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A C63A 1.474(18) . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A C64A 1.525(15) . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C1B H1B 0.9900 . ?
C1B C2B 1.50(2) . ?
C1B C6B 1.48(2) . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B C3B 1.57(4) . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B C4B 1.49(4) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B C5B 1.49(3) . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B C6B 1.54(3) . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C17B H17B 0.9900 . ?
C17B C18B 1.43(2) . ?
C17B C22B 1.54(2) . ?
C18B H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B C19B 1.51(3) . ?
C19B H19C 0.9800 . ?
C19B H19D 0.9800 . ?
C19B C20B 1.51(3) . ?
C20B H20C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B C21B 1.47(3) . ?
C21B H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B C22B 1.49(3) . ?
C22B H22C 0.9800 . ?
C22B H22D 0.9800 . ?
C28B H28C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B C29B 1.51(3) . ?
C29B H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B C30B 1.50(4) . ?
C30B H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B C31B 1.43(4) . ?
C31B H31C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B C32B 1.55(3) . ?
C32B H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C49B H49B 0.9900 . ?
C49B C50B 1.46(2) . ?
C49B C54B 1.498(19) . ?
C50B H50C 0.9800 . ?
C50B H50D 0.9800 . ?
C50B C51B 1.52(3) . ?
C51B H51C 0.9800 . ?
C51B H51D 0.9800 . ?
C51B C52B 1.61(3) . ?
C52B H52C 0.9800 . ?
C52B H52D 0.9800 . ?
C52B C53B 1.44(2) . ?
C53B H53C 0.9800 . ?
C53B H53D 0.9800 . ?
C53B C54B 1.49(2) . ?
C54B H54C 0.9800 . ?
C54B H54D 0.9800 . ?
C59B H59B 0.9900 . ?
C59B C60B 1.56(3) . ?
C59B C64B 1.41(3) . ?
C60B H60C 0.9800 . ?
C60B H60D 0.9800 . ?
C60B C61B 1.53(3) . ?
C61B H61C 0.9800 . ?
C61B H61D 0.9800 . ?
C61B C62B 1.43(3) . ?
C62B H62C 0.9800 . ?
C62B H62D 0.9800 . ?
C62B C63B 1.55(4) . ?
C63B H63C 0.9800 . ?
C63B H63D 0.9800 . ?
C63B C64B 1.55(3) . ?
C64B H64C 0.9800 . ?
C64B H64D 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
Cu2 I1 Cu1 60.57(2) . . ?
Cu3 I1 Cu1 58.19(2) . . ?
Cu3 I1 Cu2 63.65(2) . . ?
Cu2 I2 Cu1 61.00(2) . . ?
Cu2 I2 Cu4 60.94(2) . . ?
Cu4 I2 Cu1 62.14(2) . . ?
Cu1 I3 Cu3 60.17(2) . . ?
Cu1 I3 Cu4 62.31(2) . . ?
Cu3 I3 Cu4 60.83(2) . . ?
Cu2 I4 Cu3 62.57(2) . . ?
Cu4 I4 Cu2 61.22(2) . . ?
Cu4 I4 Cu3 61.13(2) . . ?
Cu5 I5 Cu6 63.91(2) . . ?
Cu5 I5 Cu7 59.48(2) . . ?
Cu6 I5 Cu7 61.83(2) . . ?
Cu6 I6 Cu5 62.67(2) . . ?
Cu8 I6 Cu5 61.08(2) . . ?
Cu8 I6 Cu6 60.97(2) . . ?
Cu5 I7 Cu8 60.33(2) . . ?
Cu7 I7 Cu5 61.26(2) . . ?
Cu7 I7 Cu8 61.52(2) . . ?
Cu6 I8 Cu7 62.49(2) . . ?
Cu6 I8 Cu8 60.66(2) . . ?
Cu7 I8 Cu8 62.35(2) . . ?
I1 Cu1 I2 111.39(3) . . ?
I1 Cu1 Cu2 59.28(2) . . ?
I1 Cu1 Cu4 106.93(3) . . ?
I2 Cu1 Cu4 58.02(2) . . ?
I3 Cu1 I1 114.79(3) . . ?
I3 Cu1 I2 111.81(3) . . ?
I3 Cu1 Cu2 112.17(3) . . ?
I3 Cu1 Cu3 60.49(2) . . ?
I3 Cu1 Cu4 62.28(2) . . ?
Cu2 Cu1 I2 57.91(2) . . ?
Cu2 Cu1 Cu4 58.52(2) . . ?
Cu3 Cu1 I1 59.91(2) . . ?
Cu3 Cu1 I2 110.37(3) . . ?
Cu3 Cu1 Cu2 63.78(3) . . ?
Cu3 Cu1 Cu4 60.92(3) . . ?
S1 Cu1 I1 107.49(5) . . ?
S1 Cu1 I2 96.30(5) . . ?
S1 Cu1 I3 113.53(5) . . ?
S1 Cu1 Cu2 133.39(5) . . ?
S1 Cu1 Cu3 153.07(5) . . ?
S1 Cu1 Cu4 142.89(5) . . ?
I1 Cu2 Cu1 60.15(2) . . ?
I1 Cu2 Cu3 57.69(2) . . ?
I1 Cu2 Cu4 110.38(3) . . ?
I2 Cu2 I1 115.00(3) . . ?
I2 Cu2 I4 113.21(3) . . ?
I2 Cu2 Cu1 61.09(2) . . ?
I2 Cu2 Cu3 106.80(3) . . ?
I2 Cu2 Cu4 60.18(2) . . ?
I4 Cu2 I1 108.85(3) . . ?
I4 Cu2 Cu1 107.81(3) . . ?
I4 Cu2 Cu3 60.38(2) . . ?
I4 Cu2 Cu4 58.58(2) . . ?
Cu1 Cu2 Cu3 56.21(3) . . ?
Cu4 Cu2 Cu1 61.92(3) . . ?
Cu4 Cu2 Cu3 59.57(3) . . ?
S8 Cu2 I1 100.58(4) 1_444 . ?
S8 Cu2 I2 104.06(5) 1_444 . ?
S8 Cu2 I4 114.54(5) 1_444 . ?
S8 Cu2 Cu1 137.41(5) 1_444 . ?
S8 Cu2 Cu3 147.78(5) 1_444 . ?
S8 Cu2 Cu4 148.88(5) 1_444 . ?
I1 Cu3 I4 106.86(3) . . ?
I1 Cu3 Cu2 58.65(2) . . ?
I1 Cu3 Cu4 109.76(3) . . ?
I3 Cu3 I1 115.55(3) . . ?
I3 Cu3 I4 114.29(3) . . ?
I3 Cu3 Cu2 108.24(3) . . ?
I3 Cu3 Cu4 62.56(2) . . ?
I4 Cu3 Cu2 57.06(2) . . ?
Cu1 Cu3 I1 61.90(2) . . ?
Cu1 Cu3 I3 59.34(2) . . ?
Cu1 Cu3 I4 108.22(3) . . ?
Cu1 Cu3 Cu2 60.02(3) . . ?
Cu1 Cu3 Cu4 62.67(3) . . ?
Cu4 Cu3 I4 56.91(2) . . ?
Cu4 Cu3 Cu2 57.91(2) . . ?
S2 Cu3 I1 112.34(5) 1_655 . ?
S2 Cu3 I3 108.56(5) 1_655 . ?
S2 Cu3 I4 97.95(5) 1_655 . ?
S2 Cu3 Cu1 153.78(5) 1_655 . ?
S2 Cu3 Cu2 141.79(5) 1_655 . ?
S2 Cu3 Cu4 135.88(5) 1_655 . ?
I2 Cu4 I3 107.50(3) . . ?
I2 Cu4 Cu1 59.85(2) . . ?
I2 Cu4 Cu2 58.87(2) . . ?
I2 Cu4 Cu3 108.09(3) . . ?
I3 Cu4 Cu1 55.41(2) . . ?
I4 Cu4 I2 113.49(3) . . ?
I4 Cu4 I3 113.46(3) . . ?
I4 Cu4 Cu1 107.22(3) . . ?
I4 Cu4 Cu2 60.20(2) . . ?
I4 Cu4 Cu3 61.95(2) . . ?
Cu2 Cu4 I3 107.19(3) . . ?
Cu2 Cu4 Cu1 59.56(3) . . ?
Cu2 Cu4 Cu3 62.52(3) . . ?
Cu3 Cu4 I3 56.61(2) . . ?
Cu3 Cu4 Cu1 56.41(3) . . ?
S3 Cu4 I2 109.90(5) . . ?
S3 Cu4 I3 94.26(4) . . ?
S3 Cu4 I4 116.43(6) . . ?
S3 Cu4 Cu1 134.54(6) . . ?
S3 Cu4 Cu2 157.85(5) . . ?
S3 Cu4 Cu3 137.72(5) . . ?
I5 Cu5 I6 107.74(3) . . ?
I5 Cu5 Cu6 58.12(2) . . ?
I5 Cu5 Cu8 108.13(3) . . ?
I6 Cu5 Cu6 57.31(2) . . ?
I7 Cu5 I5 113.69(3) . . ?
I7 Cu5 I6 114.71(3) . . ?
I7 Cu5 Cu6 108.99(3) . . ?
I7 Cu5 Cu7 59.20(2) . . ?
I7 Cu5 Cu8 63.49(2) . . ?
Cu7 Cu5 I5 60.54(2) . . ?
Cu7 Cu5 I6 108.08(3) . . ?
Cu7 Cu5 Cu6 60.17(3) . . ?
Cu7 Cu5 Cu8 62.00(3) . . ?
Cu8 Cu5 I6 56.77(2) . . ?
Cu8 Cu5 Cu6 57.70(2) . . ?
S5 Cu5 I5 110.07(5) . . ?
S5 Cu5 I6 97.77(5) . . ?
S5 Cu5 I7 111.70(5) . . ?
S5 Cu5 Cu6 138.57(5) . . ?
S5 Cu5 Cu7 154.07(5) . . ?
S5 Cu5 Cu8 139.24(6) . . ?
I5 Cu6 I6 109.94(3) . . ?
I5 Cu6 Cu5 57.96(2) . . ?
I5 Cu6 Cu7 59.27(2) . . ?
I5 Cu6 Cu8 109.38(3) . . ?
I6 Cu6 Cu5 60.02(2) . . ?
I6 Cu6 Cu7 107.54(3) . . ?
I6 Cu6 Cu8 58.22(3) . . ?
I8 Cu6 I5 112.21(3) . . ?
I8 Cu6 I6 113.65(3) . . ?
I8 Cu6 Cu5 106.56(3) . . ?
I8 Cu6 Cu7 59.57(2) . . ?
I8 Cu6 Cu8 60.64(3) . . ?
Cu7 Cu6 Cu5 56.81(3) . . ?
Cu8 Cu6 Cu5 59.31(3) . . ?
Cu8 Cu6 Cu7 61.36(3) . . ?
S4 Cu6 I5 102.11(5) . . ?
S4 Cu6 I6 108.18(5) . . ?
S4 Cu6 I8 110.06(5) . . ?
S4 Cu6 Cu5 142.99(5) . . ?
S4 Cu6 Cu7 143.73(6) . . ?
S4 Cu6 Cu8 148.36(5) . . ?
I5 Cu7 Cu6 58.90(2) . . ?
I5 Cu7 Cu8 106.42(3) . . ?
I7 Cu7 I5 113.48(3) . . ?
I7 Cu7 I8 114.04(3) . . ?
I7 Cu7 Cu5 59.53(2) . . ?
I7 Cu7 Cu6 111.59(3) . . ?
I7 Cu7 Cu8 62.97(3) . . ?
I8 Cu7 I5 110.44(3) . . ?
I8 Cu7 Cu6 57.93(2) . . ?
I8 Cu7 Cu8 58.94(3) . . ?
Cu5 Cu7 I5 59.98(2) . . ?
Cu5 Cu7 I8 110.34(3) . . ?
Cu5 Cu7 Cu6 63.02(3) . . ?
Cu5 Cu7 Cu8 60.32(3) . . ?
Cu6 Cu7 Cu8 58.09(3) . . ?
S6 Cu7 I5 112.05(5) 1_655 . ?
S6 Cu7 I7 108.40(5) 1_655 . ?
S6 Cu7 I8 97.33(5) 1_655 . ?
S6 Cu7 Cu5 152.30(6) 1_655 . ?
S6 Cu7 Cu6 138.95(6) 1_655 . ?
S6 Cu7 Cu8 140.22(6) 1_655 . ?
I6 Cu8 I7 112.96(3) . . ?
I6 Cu8 I8 114.22(3) . . ?
I6 Cu8 Cu5 62.14(3) . . ?
I6 Cu8 Cu6 60.81(3) . . ?
I6 Cu8 Cu7 108.94(3) . . ?
I8 Cu8 I7 107.35(3) . . ?
I8 Cu8 Cu5 107.91(3) . . ?
I8 Cu8 Cu6 58.70(3) . . ?
I8 Cu8 Cu7 58.70(3) . . ?
Cu5 Cu8 I7 56.18(2) . . ?
Cu5 Cu8 Cu7 57.69(3) . . ?
Cu6 Cu8 I7 107.40(3) . . ?
Cu6 Cu8 Cu5 62.98(3) . . ?
Cu6 Cu8 Cu7 60.55(3) . . ?
Cu7 Cu8 I7 55.51(2) . . ?
S7 Cu8 I6 116.42(6) . . ?
S7 Cu8 I7 94.03(4) . . ?
S7 Cu8 I8 109.84(5) . . ?
S7 Cu8 Cu5 137.56(5) . . ?
S7 Cu8 Cu6 157.78(5) . . ?
S7 Cu8 Cu7 132.89(6) . . ?
C7 S1 Cu1 100.0(2) . . ?
C7 S1 C1A 93.9(4) . . ?
C1A S1 Cu1 109.7(3) . . ?
C1B S1 Cu1 113.2(5) . . ?
C1B S1 C7 119.5(7) . . ?
C10 S2 Cu3 104.9(2) . 1_455 ?
C10 S2 C11 100.6(3) . . ?
C11 S2 Cu3 115.2(2) . 1_455 ?
C23 S3 Cu4 102.7(2) . . ?
C23 S3 C17A 92.6(4) . . ?
C23 S3 C17B 120.1(6) . . ?
C17A S3 Cu4 117.1(3) . . ?
C17B S3 Cu4 104.0(5) . . ?
C26 S4 Cu6 101.6(2) . . ?
C27 S4 Cu6 110.2(3) . . ?
C27 S4 C26 101.1(4) . . ?
C33 S5 Cu5 114.7(2) . . ?
C39 S5 Cu5 103.7(2) . . ?
C39 S5 C33 101.2(3) . . ?
C42 S6 Cu7 104.3(2) . 1_455 ?
C43 S6 Cu7 110.6(2) . 1_455 ?
C43 S6 C42 106.5(4) . . ?
C55 S7 Cu8 100.3(2) . . ?
C55 S7 C49A 92.7(5) . . ?
C55 S7 C49B 117.1(6) . . ?
C49A S7 Cu8 116.0(4) . . ?
C49B S7 Cu8 107.6(4) . . ?
C58 S8 Cu2 104.0(2) . 1_666 ?
C58 S8 C59A 109.3(5) . . ?
C58 S8 C59B 88.1(7) . . ?
C59A S8 Cu2 106.6(3) . 1_666 ?
S1 C7 H7A 108.8 . . ?
S1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 S1 113.7(4) . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C9 C8 C7 174.3(7) . . ?
C8 C9 C10 173.2(8) . . ?
S2 C10 H10A 109.7 . . ?
S2 C10 H10B 109.7 . . ?
C9 C10 S2 109.9(5) . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
S2 C11 H11 107.9 . . ?
C12 C11 S2 108.6(5) . . ?
C12 C11 H11 107.9 . . ?
C16 C11 S2 112.4(5) . . ?
C16 C11 H11 107.9 . . ?
C16 C11 C12 112.0(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 C13 110.6(7) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 C12 111.3(7) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 112.7(8) . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C14 C15 C16 111.8(8) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C11 C16 C15 108.9(7) . . ?
C11 C16 H16A 109.9 . . ?
C11 C16 H16B 109.9 . . ?
C15 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
S3 C23 H23A 109.1 . . ?
S3 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 S3 112.4(5) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C25 C24 C23 176.1(7) . . ?
C24 C25 C26 177.2(7) . . ?
S4 C26 H26A 108.8 . . ?
S4 C26 H26B 108.8 . . ?
C25 C26 S4 113.6(5) . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
S4 C27 H27 105.3 . . ?
S4 C27 H27A 100.8 . . ?
C28A C27 S4 116.5(7) . . ?
C28A C27 H27 105.3 . . ?
C28A C27 C32A 112.2(8) . . ?
C32A C27 S4 111.2(7) . . ?
C32A C27 H27 105.3 . . ?
C28B C27 S4 104.0(12) . . ?
C28B C27 H27A 100.8 . . ?
C32B C27 S4 125.0(11) . . ?
C32B C27 H27A 100.8 . . ?
C32B C27 C28B 120.5(16) . . ?
S5 C33 H33 107.7 . . ?
C34 C33 S5 108.5(4) . . ?
C34 C33 H33 107.7 . . ?
C38 C33 S5 112.8(4) . . ?
C38 C33 H33 107.7 . . ?
C38 C33 C34 112.1(6) . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C33 C34 C35 110.1(6) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 C34 110.8(7) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C35 C36 C37 112.0(8) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C36 C37 H37A 109.6 . . ?
C36 C37 H37B 109.6 . . ?
C36 C37 C38 110.2(8) . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
C33 C38 C37 109.2(6) . . ?
C33 C38 H38A 109.8 . . ?
C33 C38 H38B 109.8 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
S5 C39 H39A 109.6 . . ?
S5 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 S5 110.5(5) . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C41 C40 C39 174.9(9) . . ?
C40 C41 C42 175.8(9) . . ?
S6 C42 H42A 109.2 . . ?
S6 C42 H42B 109.2 . . ?
C41 C42 S6 112.0(5) . . ?
C41 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
S6 C43 H43 106.0 . . ?
C44 C43 S6 112.1(6) . . ?
C44 C43 H43 106.0 . . ?
C48 C43 S6 114.5(5) . . ?
C48 C43 H43 106.0 . . ?
C48 C43 C44 111.4(7) . . ?
C43 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
C43 C44 C45 109.8(8) . . ?
H44A C44 H44B 108.2 . . ?
C45 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
C44 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 C44 111.6(8) . . ?
C46 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C45 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 C45 111.8(7) . . ?
C47 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C46 C47 H47A 109.8 . . ?
C46 C47 H47B 109.8 . . ?
C46 C47 C48 109.2(8) . . ?
H47A C47 H47B 108.3 . . ?
C48 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
C43 C48 C47 112.2(6) . . ?
C43 C48 H48A 109.2 . . ?
C43 C48 H48B 109.2 . . ?
C47 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
S7 C55 H55A 108.8 . . ?
S7 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 S7 113.7(5) . . ?
C56 C55 H55A 108.8 . . ?
C56 C55 H55B 108.8 . . ?
C57 C56 C55 176.5(7) . . ?
C56 C57 C58 176.9(7) . . ?
S8 C58 H58A 109.0 . . ?
S8 C58 H58B 109.0 . . ?
C57 C58 S8 113.0(5) . . ?
C57 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
S1 C1A H1A 108.9 . . ?
C2A C1A S1 108.3(6) . . ?
C2A C1A H1A 108.9 . . ?
C6A C1A S1 110.2(8) . . ?
C6A C1A H1A 108.9 . . ?
C6A C1A C2A 111.7(8) . . ?
C1A C2A H2AA 109.6 . . ?
C1A C2A H2AB 109.6 . . ?
H2AA C2A H2AB 108.1 . . ?
C3A C2A C1A 110.3(12) . . ?
C3A C2A H2AA 109.6 . . ?
C3A C2A H2AB 109.6 . . ?
C2A C3A H3AA 109.2 . . ?
C2A C3A H3AB 109.2 . . ?
C2A C3A C4A 111.9(15) . . ?
H3AA C3A H3AB 107.9 . . ?
C4A C3A H3AA 109.2 . . ?
C4A C3A H3AB 109.2 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 108.1 . . ?
C5A C4A C3A 110.6(13) . . ?
C5A C4A H4AA 109.5 . . ?
C5A C4A H4AB 109.5 . . ?
C4A C5A H5AA 109.0 . . ?
C4A C5A H5AB 109.0 . . ?
C4A C5A C6A 112.9(10) . . ?
H5AA C5A H5AB 107.8 . . ?
C6A C5A H5AA 109.0 . . ?
C6A C5A H5AB 109.0 . . ?
C1A C6A C5A 111.2(11) . . ?
C1A C6A H6AA 109.4 . . ?
C1A C6A H6AB 109.4 . . ?
C5A C6A H6AA 109.4 . . ?
C5A C6A H6AB 109.4 . . ?
H6AA C6A H6AB 108.0 . . ?
S3 C17A H17A 108.1 . . ?
C18A C17A S3 115.2(6) . . ?
C18A C17A H17A 108.1 . . ?
C22A C17A S3 106.3(8) . . ?
C22A C17A H17A 108.1 . . ?
C22A C17A C18A 110.7(9) . . ?
C17A C18A H18A 109.4 . . ?
C17A C18A H18B 109.4 . . ?
H18A C18A H18B 108.0 . . ?
C19A C18A C17A 111.3(8) . . ?
C19A C18A H18A 109.4 . . ?
C19A C18A H18B 109.4 . . ?
C18A C19A H19A 109.3 . . ?
C18A C19A H19B 109.3 . . ?
H19A C19A H19B 108.0 . . ?
C20A C19A C18A 111.6(11) . . ?
C20A C19A H19A 109.3 . . ?
C20A C19A H19B 109.3 . . ?
C19A C20A H20A 109.0 . . ?
C19A C20A H20B 109.0 . . ?
H20A C20A H20B 107.8 . . ?
C21A C20A C19A 112.9(12) . . ?
C21A C20A H20A 109.0 . . ?
C21A C20A H20B 109.0 . . ?
C20A C21A H21A 110.0 . . ?
C20A C21A H21B 110.0 . . ?
C20A C21A C22A 108.6(11) . . ?
H21A C21A H21B 108.3 . . ?
C22A C21A H21A 110.0 . . ?
C22A C21A H21B 110.0 . . ?
C17A C22A C21A 113.0(10) . . ?
C17A C22A H22A 109.0 . . ?
C17A C22A H22B 109.0 . . ?
C21A C22A H22A 109.0 . . ?
C21A C22A H22B 109.0 . . ?
H22A C22A H22B 107.8 . . ?
C27 C28A H28A 109.0 . . ?
C27 C28A H28B 109.0 . . ?
C27 C28A C29A 112.9(10) . . ?
H28A C28A H28B 107.8 . . ?
C29A C28A H28A 109.0 . . ?
C29A C28A H28B 109.0 . . ?
C28A C29A H29A 108.3 . . ?
C28A C29A H29B 108.3 . . ?
H29A C29A H29B 107.4 . . ?
C30A C29A C28A 116.0(12) . . ?
C30A C29A H29A 108.3 . . ?
C30A C29A H29B 108.3 . . ?
C29A C30A H30A 108.8 . . ?
C29A C30A H30B 108.8 . . ?
C29A C30A C31A 113.7(11) . . ?
H30A C30A H30B 107.7 . . ?
C31A C30A H30A 108.8 . . ?
C31A C30A H30B 108.8 . . ?
C30A C31A H31A 109.8 . . ?
C30A C31A H31B 109.8 . . ?
H31A C31A H31B 108.2 . . ?
C32A C31A C30A 109.5(13) . . ?
C32A C31A H31A 109.8 . . ?
C32A C31A H31B 109.8 . . ?
C27 C32A H32A 109.3 . . ?
C27 C32A H32B 109.3 . . ?
C31A C32A C27 111.7(12) . . ?
C31A C32A H32A 109.3 . . ?
C31A C32A H32B 109.3 . . ?
H32A C32A H32B 107.9 . . ?
S7 C49A H49A 107.8 . . ?
C50A C49A S7 118.3(8) . . ?
C50A C49A H49A 107.8 . . ?
C50A C49A C54A 110.8(12) . . ?
C54A C49A S7 104.0(10) . . ?
C54A C49A H49A 107.8 . . ?
C49A C50A H50A 109.3 . . ?
C49A C50A H50B 109.3 . . ?
C49A C50A C51A 111.4(10) . . ?
H50A C50A H50B 108.0 . . ?
C51A C50A H50A 109.3 . . ?
C51A C50A H50B 109.3 . . ?
C50A C51A H51A 109.3 . . ?
C50A C51A H51B 109.3 . . ?
H51A C51A H51B 107.9 . . ?
C52A C51A C50A 111.8(13) . . ?
C52A C51A H51A 109.3 . . ?
C52A C51A H51B 109.3 . . ?
C51A C52A H52A 108.5 . . ?
C51A C52A H52B 108.5 . . ?
H52A C52A H52B 107.5 . . ?
C53A C52A C51A 115.0(12) . . ?
C53A C52A H52A 108.5 . . ?
C53A C52A H52B 108.5 . . ?
C52A C53A H53A 109.6 . . ?
C52A C53A H53B 109.6 . . ?
C52A C53A C54A 110.4(15) . . ?
H53A C53A H53B 108.1 . . ?
C54A C53A H53A 109.6 . . ?
C54A C53A H53B 109.6 . . ?
C49A C54A C53A 111.7(14) . . ?
C49A C54A H54A 109.3 . . ?
C49A C54A H54B 109.3 . . ?
C53A C54A H54A 109.3 . . ?
C53A C54A H54B 109.3 . . ?
H54A C54A H54B 107.9 . . ?
S8 C59A H59A 105.8 . . ?
C60A C59A S8 112.4(8) . . ?
C60A C59A H59A 105.8 . . ?
C60A C59A C64A 112.2(9) . . ?
C64A C59A S8 113.8(7) . . ?
C64A C59A H59A 105.8 . . ?
C59A C60A H60A 109.6 . . ?
C59A C60A H60B 109.6 . . ?
C59A C60A C61A 110.2(10) . . ?
H60A C60A H60B 108.1 . . ?
C61A C60A H60A 109.6 . . ?
C61A C60A H60B 109.6 . . ?
C60A C61A H61A 108.9 . . ?
C60A C61A H61B 108.9 . . ?
H61A C61A H61B 107.7 . . ?
C62A C61A C60A 113.5(11) . . ?
C62A C61A H61A 108.9 . . ?
C62A C61A H61B 108.9 . . ?
C61A C62A H62A 108.9 . . ?
C61A C62A H62B 108.9 . . ?
C61A C62A C63A 113.5(12) . . ?
H62A C62A H62B 107.7 . . ?
C63A C62A H62A 108.9 . . ?
C63A C62A H62B 108.9 . . ?
C62A C63A H63A 109.3 . . ?
C62A C63A H63B 109.3 . . ?
C62A C63A C64A 111.4(12) . . ?
H63A C63A H63B 108.0 . . ?
C64A C63A H63A 109.3 . . ?
C64A C63A H63B 109.3 . . ?
C59A C64A C63A 111.4(11) . . ?
C59A C64A H64A 109.3 . . ?
C59A C64A H64B 109.3 . . ?
C63A C64A H64A 109.3 . . ?
C63A C64A H64B 109.3 . . ?
H64A C64A H64B 108.0 . . ?
S1 C1B H1B 106.8 . . ?
C2B C1B S1 110.7(13) . . ?
C2B C1B H1B 106.8 . . ?
C6B C1B S1 114.1(13) . . ?
C6B C1B H1B 106.8 . . ?
C6B C1B C2B 111.2(16) . . ?
C1B C2B H2BA 108.9 . . ?
C1B C2B H2BB 108.9 . . ?
C1B C2B C3B 114(2) . . ?
H2BA C2B H2BB 107.7 . . ?
C3B C2B H2BA 108.9 . . ?
C3B C2B H2BB 108.9 . . ?
C2B C3B H3BA 109.5 . . ?
C2B C3B H3BB 109.5 . . ?
H3BA C3B H3BB 108.1 . . ?
C4B C3B C2B 111(3) . . ?
C4B C3B H3BA 109.5 . . ?
C4B C3B H3BB 109.5 . . ?
C3B C4B H4BA 109.0 . . ?
C3B C4B H4BB 109.0 . . ?
H4BA C4B H4BB 107.8 . . ?
C5B C4B C3B 113(3) . . ?
C5B C4B H4BA 109.0 . . ?
C5B C4B H4BB 109.0 . . ?
C4B C5B H5BA 109.4 . . ?
C4B C5B H5BB 109.4 . . ?
C4B C5B C6B 111(2) . . ?
H5BA C5B H5BB 108.0 . . ?
C6B C5B H5BA 109.4 . . ?
C6B C5B H5BB 109.4 . . ?
C1B C6B C5B 113.6(18) . . ?
C1B C6B H6BA 108.9 . . ?
C1B C6B H6BB 108.9 . . ?
C5B C6B H6BA 108.9 . . ?
C5B C6B H6BB 108.9 . . ?
H6BA C6B H6BB 107.7 . . ?
S3 C17B H17B 107.1 . . ?
C18B C17B S3 112.7(15) . . ?
C18B C17B H17B 107.1 . . ?
C18B C17B C22B 117.3(16) . . ?
C22B C17B S3 105.0(12) . . ?
C22B C17B H17B 107.1 . . ?
C17B C18B H18C 108.8 . . ?
C17B C18B H18D 108.8 . . ?
C17B C18B C19B 114(2) . . ?
H18C C18B H18D 107.7 . . ?
C19B C18B H18C 108.8 . . ?
C19B C18B H18D 108.8 . . ?
C18B C19B H19C 109.2 . . ?
C18B C19B H19D 109.2 . . ?
C18B C19B C20B 112(2) . . ?
H19C C19B H19D 107.9 . . ?
C20B C19B H19C 109.2 . . ?
C20B C19B H19D 109.2 . . ?
C19B C20B H20C 108.8 . . ?
C19B C20B H20D 108.8 . . ?
H20C C20B H20D 107.7 . . ?
C21B C20B C19B 114(3) . . ?
C21B C20B H20C 108.8 . . ?
C21B C20B H20D 108.8 . . ?
C20B C21B H21C 108.0 . . ?
C20B C21B H21D 108.0 . . ?
C20B C21B C22B 117(2) . . ?
H21C C21B H21D 107.3 . . ?
C22B C21B H21C 108.0 . . ?
C22B C21B H21D 108.0 . . ?
C17B C22B H22C 110.1 . . ?
C17B C22B H22D 110.1 . . ?
C21B C22B C17B 107.9(17) . . ?
C21B C22B H22C 110.1 . . ?
C21B C22B H22D 110.1 . . ?
H22C C22B H22D 108.4 . . ?
C27 C28B H28C 109.1 . . ?
C27 C28B H28D 109.1 . . ?
H28C C28B H28D 107.9 . . ?
C29B C28B C27 112(2) . . ?
C29B C28B H28C 109.1 . . ?
C29B C28B H28D 109.1 . . ?
C28B C29B H29C 109.6 . . ?
C28B C29B H29D 109.6 . . ?
H29C C29B H29D 108.1 . . ?
C30B C29B C28B 110(3) . . ?
C30B C29B H29C 109.6 . . ?
C30B C29B H29D 109.6 . . ?
C29B C30B H30C 109.2 . . ?
C29B C30B H30D 109.2 . . ?
H30C C30B H30D 107.9 . . ?
C31B C30B C29B 112(3) . . ?
C31B C30B H30C 109.2 . . ?
C31B C30B H30D 109.2 . . ?
C30B C31B H31C 110.3 . . ?
C30B C31B H31D 110.3 . . ?
C30B C31B C32B 107(3) . . ?
H31C C31B H31D 108.5 . . ?
C32B C31B H31C 110.3 . . ?
C32B C31B H31D 110.3 . . ?
C27 C32B C31B 111(2) . . ?
C27 C32B H32C 109.4 . . ?
C27 C32B H32D 109.4 . . ?
C31B C32B H32C 109.4 . . ?
C31B C32B H32D 109.4 . . ?
H32C C32B H32D 108.0 . . ?
S7 C49B H49B 107.9 . . ?
C50B C49B S7 112.2(14) . . ?
C50B C49B H49B 107.9 . . ?
C50B C49B C54B 112.6(14) . . ?
C54B C49B S7 108.3(11) . . ?
C54B C49B H49B 107.9 . . ?
C49B C50B H50C 109.5 . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B C51B 110.6(19) . . ?
H50C C50B H50D 108.1 . . ?
C51B C50B H50C 109.5 . . ?
C51B C50B H50D 109.5 . . ?
C50B C51B H51C 110.5 . . ?
C50B C51B H51D 110.5 . . ?
C50B C51B C52B 106.2(19) . . ?
H51C C51B H51D 108.7 . . ?
C52B C51B H51C 110.5 . . ?
C52B C51B H51D 110.5 . . ?
C51B C52B H52C 110.6 . . ?
C51B C52B H52D 110.6 . . ?
H52C C52B H52D 108.8 . . ?
C53B C52B C51B 105.5(19) . . ?
C53B C52B H52C 110.6 . . ?
C53B C52B H52D 110.6 . . ?
C52B C53B H53C 109.0 . . ?
C52B C53B H53D 109.0 . . ?
C52B C53B C54B 113.0(18) . . ?
H53C C53B H53D 107.8 . . ?
C54B C53B H53C 109.0 . . ?
C54B C53B H53D 109.0 . . ?
C49B C54B H54C 109.7 . . ?
C49B C54B H54D 109.7 . . ?
C53B C54B C49B 109.9(13) . . ?
C53B C54B H54C 109.7 . . ?
C53B C54B H54D 109.7 . . ?
H54C C54B H54D 108.2 . . ?
S8 C59B H59B 109.5 . . ?
C60B C59B S8 103.2(14) . . ?
C60B C59B H59B 109.5 . . ?
C64B C59B S8 113.6(18) . . ?
C64B C59B H59B 109.5 . . ?
C64B C59B C60B 111(2) . . ?
C59B C60B H60C 109.4 . . ?
C59B C60B H60D 109.4 . . ?
H60C C60B H60D 108.0 . . ?
C61B C60B C59B 111.1(19) . . ?
C61B C60B H60C 109.4 . . ?
C61B C60B H60D 109.4 . . ?
C60B C61B H61C 109.4 . . ?
C60B C61B H61D 109.4 . . ?
H61C C61B H61D 108.0 . . ?
C62B C61B C60B 111(2) . . ?
C62B C61B H61C 109.4 . . ?
C62B C61B H61D 109.4 . . ?
C61B C62B H62C 109.2 . . ?
C61B C62B H62D 109.2 . . ?
C61B C62B C63B 112(2) . . ?
H62C C62B H62D 107.9 . . ?
C63B C62B H62C 109.2 . . ?
C63B C62B H62D 109.2 . . ?
C62B C63B H63C 110.0 . . ?
C62B C63B H63D 110.0 . . ?
C62B C63B C64B 108(2) . . ?
H63C C63B H63D 108.4 . . ?
C64B C63B H63C 110.0 . . ?
C64B C63B H63D 110.0 . . ?
C59B C64B C63B 114(3) . . ?
C59B C64B H64C 108.7 . . ?
C59B C64B H64D 108.7 . . ?
C63B C64B H64C 108.7 . . ?
C63B C64B H64D 108.7 . . ?
H64C C64B H64D 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C7 C8 -156.1(5) . . . . ?
Cu1 S1 C1B C2B -50.0(16) . . . . ?
Cu1 S1 C1B C6B -176.4(12) . . . . ?
Cu2 S8 C58 C57 159.3(5) 1_666 . . . ?
Cu2 S8 C59A C60A 177.0(8) 1_666 . . . ?
Cu2 S8 C59A C64A 47.9(10) 1_666 . . . ?
Cu2 S8 C59B C60B -97.3(14) 1_666 . . . ?
Cu2 S8 C59B C64B 23(2) 1_666 . . . ?
Cu3 S2 C10 C9 161.0(5) 1_455 . . . ?
Cu3 S2 C11 C12 -89.6(5) 1_455 . . . ?
Cu3 S2 C11 C16 34.9(6) 1_455 . . . ?
Cu4 S3 C23 C24 150.1(5) . . . . ?
Cu4 S3 C17A C18A 29.2(9) . . . . ?
Cu4 S3 C17A C22A -93.9(8) . . . . ?
Cu5 S5 C33 C34 84.7(5) . . . . ?
Cu5 S5 C33 C38 -40.2(6) . . . . ?
Cu5 S5 C39 C40 -172.1(5) . . . . ?
Cu6 S4 C26 C25 -164.8(5) . . . . ?
Cu6 S4 C27 C28A 176.5(8) . . . . ?
Cu6 S4 C27 C32A 46.2(10) . . . . ?
Cu6 S4 C27 C28B 101.2(14) . . . . ?
Cu6 S4 C27 C32B -43.2(16) . . . . ?
Cu7 S6 C42 C41 139.4(5) 1_455 . . . ?
Cu7 S6 C43 C44 173.8(5) 1_455 . . . ?
Cu7 S6 C43 C48 45.7(6) 1_455 . . . ?
Cu8 S7 C55 C56 -158.5(5) . . . . ?
Cu8 S7 C49A C50A -31.1(13) . . . . ?
Cu8 S7 C49A C54A 92.3(14) . . . . ?
S1 C1A C2A C3A 177.1(10) . . . . ?
S1 C1A C6A C5A -173.4(9) . . . . ?
S1 C1B C2B C3B -179(2) . . . . ?
S1 C1B C6B C5B 178.6(14) . . . . ?
S2 C11 C12 C13 -178.4(6) . . . . ?
S2 C11 C16 C15 -178.7(7) . . . . ?
S3 C17A C18A C19A -174.7(8) . . . . ?
S3 C17A C22A C21A -179.2(10) . . . . ?
S3 C17B C18B C19B 172.6(17) . . . . ?
S3 C17B C22B C21B -174.5(16) . . . . ?
S4 C27 C28A C29A -179.7(10) . . . . ?
S4 C27 C32A C31A -173.5(12) . . . . ?
S4 C27 C28B C29B 176(2) . . . . ?
S4 C27 C32B C31B -175.1(17) . . . . ?
S5 C33 C34 C35 177.8(5) . . . . ?
S5 C33 C38 C37 -179.9(7) . . . . ?
S6 C43 C44 C45 174.6(6) . . . . ?
S6 C43 C48 C47 -174.5(6) . . . . ?
S7 C49A C50A C51A 176.3(11) . . . . ?
S7 C49A C54A C53A 174.9(16) . . . . ?
S7 C49B C50B C51B -179.7(15) . . . . ?
S7 C49B C54B C53B 177.4(12) . . . . ?
S8 C59A C60A C61A 178.2(10) . . . . ?
S8 C59A C64A C63A -177.2(10) . . . . ?
S8 C59B C60B C61B 174.8(17) . . . . ?
S8 C59B C64B C63B -169.5(18) . . . . ?
C7 S1 C1B C2B 67.4(15) . . . . ?
C7 S1 C1B C6B -59.0(15) . . . . ?
C10 S2 C11 C12 158.2(5) . . . . ?
C10 S2 C11 C16 -77.3(6) . . . . ?
C11 S2 C10 C9 -79.1(6) . . . . ?
C11 C12 C13 C14 -54.4(11) . . . . ?
C12 C11 C16 C15 -56.1(9) . . . . ?
C12 C13 C14 C15 54.8(13) . . . . ?
C13 C14 C15 C16 -55.3(13) . . . . ?
C14 C15 C16 C11 55.2(11) . . . . ?
C16 C11 C12 C13 56.9(8) . . . . ?
C23 S3 C17A C18A -76.4(8) . . . . ?
C23 S3 C17A C22A 160.5(8) . . . . ?
C26 S4 C27 C28A -76.7(9) . . . . ?
C26 S4 C27 C32A 153.1(10) . . . . ?
C26 S4 C27 C28B -151.9(14) . . . . ?
C26 S4 C27 C32B 63.7(16) . . . . ?
C27 S4 C26 C25 81.7(6) . . . . ?
C27 C28A C29A C30A 49(2) . . . . ?
C27 C28B C29B C30B 39(4) . . . . ?
C33 S5 C39 C40 68.8(6) . . . . ?
C33 C34 C35 C36 55.7(10) . . . . ?
C34 C33 C38 C37 57.2(10) . . . . ?
C34 C35 C36 C37 -57.1(12) . . . . ?
C35 C36 C37 C38 57.5(12) . . . . ?
C36 C37 C38 C33 -56.4(12) . . . . ?
C38 C33 C34 C35 -57.0(8) . . . . ?
C39 S5 C33 C34 -164.5(5) . . . . ?
C39 S5 C33 C38 70.7(6) . . . . ?
C42 S6 C43 C44 61.0(7) . . . . ?
C42 S6 C43 C48 -67.1(6) . . . . ?
C43 S6 C42 C41 -103.5(6) . . . . ?
C43 C44 C45 C46 55.5(11) . . . . ?
C44 C43 C48 C47 57.0(10) . . . . ?
C44 C45 C46 C47 -56.8(13) . . . . ?
C45 C46 C47 C48 55.5(11) . . . . ?
C46 C47 C48 C43 -56.0(9) . . . . ?
C48 C43 C44 C45 -55.6(10) . . . . ?
C55 S7 C49A C50A 71.8(11) . . . . ?
C55 S7 C49A C54A -164.8(14) . . . . ?
C58 S8 C59A C60A 65.1(9) . . . . ?
C58 S8 C59A C64A -63.9(10) . . . . ?
C58 S8 C59B C60B 157.4(15) . . . . ?
C58 S8 C59B C64B -82(2) . . . . ?
C1A S1 C7 C8 93.1(6) . . . . ?
C1A C2A C3A C4A -57.2(18) . . . . ?
C2A C1A C6A C5A -52.9(14) . . . . ?
C2A C3A C4A C5A 56(2) . . . . ?
C3A C4A C5A C6A -54(2) . . . . ?
C4A C5A C6A C1A 52.5(17) . . . . ?
C6A C1A C2A C3A 55.6(14) . . . . ?
C17A S3 C23 C24 -91.4(6) . . . . ?
C17A C18A C19A C20A 54.5(15) . . . . ?
C18A C17A C22A C21A 54.9(15) . . . . ?
C18A C19A C20A C21A -56.7(18) . . . . ?
C19A C20A C21A C22A 55.1(18) . . . . ?
C20A C21A C22A C17A -55.0(17) . . . . ?
C22A C17A C18A C19A -53.9(14) . . . . ?
C28A C27 C32A C31A 54.0(19) . . . . ?
C28A C29A C30A C31A -50(3) . . . . ?
C29A C30A C31A C32A 51(3) . . . . ?
C30A C31A C32A C27 -53(2) . . . . ?
C32A C27 C28A C29A -49.9(17) . . . . ?
C49A S7 C55 C56 84.4(6) . . . . ?
C49A C50A C51A C52A -51.8(19) . . . . ?
C50A C49A C54A C53A -57(2) . . . . ?
C50A C51A C52A C53A 51(3) . . . . ?
C51A C52A C53A C54A -51(3) . . . . ?
C52A C53A C54A C49A 54(3) . . . . ?
C54A C49A C50A C51A 56.4(19) . . . . ?
C59A S8 C58 C57 -87.1(6) . . . . ?
C59A C60A C61A C62A 52.2(18) . . . . ?
C60A C59A C64A C63A 53.6(16) . . . . ?
C60A C61A C62A C63A -54(2) . . . . ?
C61A C62A C63A C64A 54(2) . . . . ?
C62A C63A C64A C59A -53(2) . . . . ?
C64A C59A C60A C61A -51.9(15) . . . . ?
C1B S1 C7 C8 79.9(8) . . . . ?
C1B C2B C3B C4B 51(4) . . . . ?
C2B C1B C6B C5B 52(2) . . . . ?
C2B C3B C4B C5B -53(4) . . . . ?
C3B C4B C5B C6B 54(3) . . . . ?
C4B C5B C6B C1B -54(3) . . . . ?
C6B C1B C2B C3B -51(3) . . . . ?
C17B S3 C23 C24 -95.3(7) . . . . ?
C17B C18B C19B C20B -47(3) . . . . ?
C18B C17B C22B C21B -48(3) . . . . ?
C18B C19B C20B C21B 46(4) . . . . ?
C19B C20B C21B C22B -49(4) . . . . ?
C20B C21B C22B C17B 47(3) . . . . ?
C22B C17B C18B C19B 50(3) . . . . ?
C28B C27 C32B C31B 46(3) . . . . ?
C28B C29B C30B C31B -58(5) . . . . ?
C29B C30B C31B C32B 65(5) . . . . ?
C30B C31B C32B C27 -58(4) . . . . ?
C32B C27 C28B C29B -38(3) . . . . ?
C49B S7 C55 C56 85.4(7) . . . . ?
C49B C50B C51B C52B 61(3) . . . . ?
C50B C49B C54B C53B 53(2) . . . . ?
C50B C51B C52B C53B -63(3) . . . . ?
C51B C52B C53B C54B 63(2) . . . . ?
C52B C53B C54B C49B -58(2) . . . . ?
C54B C49B C50B C51B -57(2) . . . . ?
C59B S8 C58 C57 -79.2(8) . . . . ?
C59B C60B C61B C62B -55(3) . . . . ?
C60B C59B C64B C63B -54(3) . . . . ?
C60B C61B C62B C63B 58(3) . . . . ?
C61B C62B C63B C64B -56(3) . . . . ?
C62B C63B C64B C59B 55(3) . . . . ?
C64B C59B C60B C61B 53(3) . . . . ?

####################################################################### 
# 
# 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_CP1_200K
_database_code_depnum_ccdc_archive 'CCDC 2326779'
loop_
_audit_author_name
_audit_author_address
'Marek Kubicki'
;ICMUB, Dijon, France
France
;
_audit_update_record             
;
2024-04-08 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-04-02
_diffrn_radiation_xray_symbol    K-L~3~
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C64B-C59B = C64A-C59A = C64B-C63B = C64A-C63A = C63A-C62A = C63B-C62B = C62A-
 C61A = C62B-C61B = C61A-C60A = C61B-C60B = C60A-C59A = C60B-C59B = C54A-C49A =
 C50B-C49B = C54A-C53A = C51B-C50B = C53A-C52A = C52B-C51B = C52A-C51A = C53B-
 C52B = C51A-C50A = C54B-C53B = C50A-C49A = C54B-C49B = C32B-C27 = C32A-C27 =
 C32B-C31B = C31B-C30B = C30B-C29B = C29B-C28B = C28B-C27 = C32A-C31A = C31A-
 C30A = C30A-C29A = C29A-C28A = C28A-C27 = C22A-C17A = C22B-C17B = C22B-C21B =
 C21B-C20B = C21A-C20A = C20B-C19B = C20A-C19A = C18B-C17B = C19A-C18A = C18A-
 C17A = C19B-C18B = C6B-C1B = C6A-C1A = C6A-C5A = C6B-C5B = C5A-C4A = C5B-C4B =
 C4B-C3B = C4A-C3A = C3B-C2B = C3A-C2A = C2A-C1A = C2B-C1B
 1.5 with sigma of 0.05
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=
 Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(C6B)=Sof(H6BA)=
 Sof(H6BB)=1-FVAR(1)
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=
 Sof(H6AB)=FVAR(1)
 Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18C)=Sof(H18D)=Sof(C19B)=Sof(H19C)=
 Sof(H19D)=Sof(C20B)=Sof(H20C)=Sof(H20D)=Sof(C21B)=Sof(H21C)=Sof(H21D)=
 Sof(C22B)=Sof(H22C)=Sof(H22D)=1-FVAR(2)
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=Sof(H19A)=
 Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=Sof(H21B)=
 Sof(C22A)=Sof(H22A)=Sof(H22B)=FVAR(2)
 Sof(H27A)=Sof(C28B)=Sof(H28C)=Sof(H28D)=Sof(C29B)=Sof(H29C)=Sof(H29D)=
 Sof(C30B)=Sof(H30C)=Sof(H30D)=Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(C32B)=
 Sof(H32C)=Sof(H32D)=1-FVAR(3)
 Sof(H27)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(C29A)=Sof(H29A)=Sof(H29B)=
 Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=
 Sof(H32A)=Sof(H32B)=FVAR(3)
 Sof(C49B)=Sof(H49B)=Sof(C50B)=Sof(H50C)=Sof(H50D)=Sof(C51B)=Sof(H51C)=
 Sof(H51D)=Sof(C52B)=Sof(H52C)=Sof(H52D)=Sof(C53B)=Sof(H53C)=Sof(H53D)=
 Sof(C54B)=Sof(H54C)=Sof(H54D)=1-FVAR(4)
 Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50A)=Sof(H50B)=Sof(C51A)=Sof(H51A)=
 Sof(H51B)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(C53A)=Sof(H53A)=Sof(H53B)=
 Sof(C54A)=Sof(H54A)=Sof(H54B)=FVAR(4)
 Sof(C59B)=Sof(H59B)=Sof(C60B)=Sof(H60C)=Sof(H60D)=Sof(C61B)=Sof(H61C)=
 Sof(H61D)=Sof(C62B)=Sof(H62C)=Sof(H62D)=Sof(C63B)=Sof(H63C)=Sof(H63D)=
 Sof(C64B)=Sof(H64C)=Sof(H64D)=1-FVAR(5)
 Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(C61A)=Sof(H61A)=
 Sof(H61B)=Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(C63A)=Sof(H63A)=Sof(H63B)=
 Sof(C64A)=Sof(H64A)=Sof(H64B)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C1A(H1A), C1B(H1B), C11(H11), C17A(H17A), C17B(H17B), C27(H27), C27(H27A),
 C33(H33), C43(H43), C49A(H49A), C49B(H49B), C59A(H59A), C59B(H59B)
5.b Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C2B(H2BA,H2BB), 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(H7A,H7B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C18A(H18A,H18B), C18B(H18C,
 H18D), C19A(H19A,H19B), C19B(H19C,H19D), C20A(H20A,H20B), C20B(H20C,H20D),
 C21A(H21A,H21B), C21B(H21C,H21D), C22A(H22A,H22B), C22B(H22C,H22D), C23(H23A,
 H23B), C26(H26A,H26B), C28A(H28A,H28B), C28B(H28C,H28D), C29A(H29A,H29B),
 C29B(H29C,H29D), C30A(H30A,H30B), C30B(H30C,H30D), C31A(H31A,H31B), C31B(H31C,
 H31D), C32A(H32A,H32B), C32B(H32C,H32D), C34(H34A,H34B), C35(H35A,H35B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C42(H42A,H42B),
  C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,
 H48B), C50A(H50A,H50B), C50B(H50C,H50D), C51A(H51A,H51B), C51B(H51C,H51D),
 C52A(H52A,H52B), C52B(H52C,H52D), C53A(H53A,H53B), C53B(H53C,H53D), C54A(H54A,
 H54B), C54B(H54C,H54D), C55(H55A,H55B), C58(H58A,H58B), C60A(H60A,H60B),
 C60B(H60C,H60D), C61A(H61A,H61B), C61B(H61C,H61D), C62A(H62A,H62B), C62B(H62C,
 H62D), C63A(H63A,H63B), C63B(H63C,H63D), C64A(H64A,H64B), C64B(H64C,H64D)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C64 H104 Cu8 I8 S8'
_chemical_formula_moiety         'C64 H104 Cu8 I8 S8'
_chemical_formula_weight         2653.47
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -y, -z'

_cell_length_a                   11.8439(4)
_cell_length_b                   18.8172(5)
_cell_length_c                   20.8187(6)
_cell_angle_alpha                97.3254(10)
_cell_angle_beta                 104.5536(10)
_cell_angle_gamma                103.6389(10)
_cell_volume                     4277.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200.0(1)
_cell_measurement_reflns_used    9511
_cell_measurement_theta_min      2.549
_cell_measurement_theta_max      29.852
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    5.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4840
_exptl_absorpt_correction_T_max  0.5644
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0676 before and 0.0490 after correction.
The Ratio of minimum to maximum transmission is 0.8575.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.476
_shelx_estimated_absorpt_T_max   0.676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      200.0(1)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_type              ?
_diffrn_source_target            Mo
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            386877
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_theta_min         2.148
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19652
_reflns_number_gt                17398
_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       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0223P)²+10.7421P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         19652
_refine_ls_number_parameters     914
_refine_ls_number_restraints     737
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.431
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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 0.35148(2) -0.15401(2) -0.28622(2) 0.04404(6) Uani 1 1 d . . . . .
I2 I 0.22981(2) 0.05584(2) -0.29264(2) 0.04944(7) Uani 1 1 d . . . . .
I3 I 0.51755(3) 0.04447(2) -0.11526(2) 0.05045(7) Uani 1 1 d . . . . .
I4 I 0.58638(2) 0.04531(2) -0.32028(2) 0.05116(7) Uani 1 1 d . . . . .
I5 I 0.75826(2) 0.35221(2) 0.21297(2) 0.04379(6) Uani 1 1 d . . . . .
I6 I 0.67411(3) 0.56390(2) 0.18459(2) 0.05847(8) Uani 1 1 d . . . . .
I7 I 0.92051(3) 0.54600(2) 0.38487(2) 0.05114(7) Uani 1 1 d . . . . .
I8 I 1.04782(3) 0.54271(2) 0.20079(2) 0.06014(8) Uani 1 1 d . . . . .
Cu1 Cu 0.32446(5) -0.03220(3) -0.21207(3) 0.04889(12) Uani 1 1 d . . . . .
Cu2 Cu 0.35573(5) -0.02892(3) -0.33659(2) 0.04895(12) Uani 1 1 d . . . . .
Cu3 Cu 0.53848(5) -0.03489(3) -0.22281(3) 0.05200(12) Uani 1 1 d . . . . .
Cu4 Cu 0.47159(5) 0.09305(3) -0.23845(3) 0.05267(12) Uani 1 1 d . . . . .
Cu5 Cu 0.73437(5) 0.47741(3) 0.27867(3) 0.04886(12) Uani 1 1 d . . . . .
Cu6 Cu 0.81265(5) 0.47472(3) 0.16094(2) 0.05262(13) Uani 1 1 d . . . . .
Cu7 Cu 0.95531(5) 0.46477(3) 0.28401(3) 0.05206(12) Uani 1 1 d . . . . .
Cu8 Cu 0.89887(5) 0.59570(3) 0.26097(3) 0.05629(14) Uani 1 1 d . . . . .
S1 S 0.15698(9) -0.07347(6) -0.17652(5) 0.0494(2) Uani 1 1 d . . . . .
S2 S -0.28220(9) -0.06509(6) -0.19345(5) 0.0491(2) Uani 1 1 d . . . . .
S3 S 0.54167(11) 0.21744(6) -0.18742(6) 0.0585(3) Uani 1 1 d . . . . .
S4 S 0.74816(12) 0.42582(6) 0.04618(5) 0.0554(3) Uani 1 1 d . . . . .
S5 S 0.55603(10) 0.45173(6) 0.30673(5) 0.0501(2) Uani 1 1 d . . . . .
S6 S 0.12038(10) 0.42261(7) 0.32659(6) 0.0569(3) Uani 1 1 d . . . . .
S7 S 0.98908(12) 0.71871(6) 0.31259(5) 0.0567(3) Uani 1 1 d . . . . .
S8 S 1.24131(10) 0.92115(6) 0.55252(5) 0.0518(2) Uani 1 1 d . . . . .
C1A C 0.1720(6) -0.1541(3) -0.1328(3) 0.0480(15) Uani 0.705(8) 1 d D . P A 1
H1A H 0.169319 -0.197603 -0.166763 0.058 Uiso 0.705(8) 1 calc R U P A 1
C1B C 0.1915(12) -0.1107(8) -0.1020(7) 0.041(3) Uiso 0.295(8) 1 d D . P A 2
H1B H 0.247488 -0.069042 -0.064637 0.049 Uiso 0.295(8) 1 calc R U P A 2
C2A C 0.2936(6) -0.1313(4) -0.0786(3) 0.0541(16) Uani 0.705(8) 1 d D . P A 1
H2AA H 0.300769 -0.085917 -0.046275 0.065 Uiso 0.705(8) 1 calc R U P A 1
H2AB H 0.360800 -0.120730 -0.099343 0.065 Uiso 0.705(8) 1 calc R U P A 1
C2B C 0.2583(15) -0.1682(9) -0.1122(8) 0.050(4) Uiso 0.295(8) 1 d D . P A 2
H2BA H 0.328306 -0.146658 -0.128378 0.061 Uiso 0.295(8) 1 calc R U P A 2
H2BB H 0.203530 -0.211739 -0.147087 0.061 Uiso 0.295(8) 1 calc R U P A 2
C3A C 0.299(2) -0.1986(13) -0.0412(12) 0.068(4) Uani 0.705(8) 1 d D . P A 1
H3AA H 0.302104 -0.241740 -0.072563 0.082 Uiso 0.705(8) 1 calc R U P A 1
H3AB H 0.373260 -0.184232 -0.002232 0.082 Uiso 0.705(8) 1 calc R U P A 1
C3B C 0.303(4) -0.193(3) -0.047(3) 0.061(10) Uiso 0.295(8) 1 d D . P A 2
H3BA H 0.339503 -0.233637 -0.056410 0.073 Uiso 0.295(8) 1 calc R U P A 2
H3BB H 0.368961 -0.150645 -0.015916 0.073 Uiso 0.295(8) 1 calc R U P A 2
C4A C 0.1873(14) -0.2203(10) -0.0164(9) 0.100(5) Uani 0.705(8) 1 d D . P A 1
H4AA H 0.192320 -0.263325 0.006028 0.120 Uiso 0.705(8) 1 calc R U P A 1
H4AB H 0.190426 -0.178235 0.018420 0.120 Uiso 0.705(8) 1 calc R U P A 1
C4B C 0.215(2) -0.2197(17) -0.0077(15) 0.057(6) Uiso 0.295(8) 1 d D . P A 2
H4BA H 0.259352 -0.209837 0.041165 0.069 Uiso 0.295(8) 1 calc R U P A 2
H4BB H 0.178006 -0.274122 -0.023113 0.069 Uiso 0.295(8) 1 calc R U P A 2
C5A C 0.0821(8) -0.2380(5) -0.0624(5) 0.089(3) Uani 0.705(8) 1 d D . P A 1
H5AA H 0.016900 -0.248301 -0.040130 0.106 Uiso 0.705(8) 1 calc R U P A 1
H5AB H 0.073265 -0.284282 -0.094019 0.106 Uiso 0.705(8) 1 calc R U P A 1
C5B C 0.1102(16) -0.1768(10) -0.0193(9) 0.064(5) Uiso 0.295(8) 1 d D . P A 2
H5BA H 0.034177 -0.212909 -0.019591 0.077 Uiso 0.295(8) 1 calc R U P A 2
H5BB H 0.131955 -0.136804 0.021108 0.077 Uiso 0.295(8) 1 calc R U P A 2
C6A C 0.0657(7) -0.1760(6) -0.1031(4) 0.071(2) Uani 0.705(8) 1 d D . P A 1
H6AA H -0.011596 -0.194170 -0.140211 0.085 Uiso 0.705(8) 1 calc R U P A 1
H6AB H 0.062039 -0.131871 -0.073172 0.085 Uiso 0.705(8) 1 calc R U P A 1
C6B C 0.0803(16) -0.1418(10) -0.0807(9) 0.050(4) Uiso 0.295(8) 1 d D . P A 2
H6BA H 0.019695 -0.179795 -0.118694 0.060 Uiso 0.295(8) 1 calc R U P A 2
H6BB H 0.043738 -0.101205 -0.070190 0.060 Uiso 0.295(8) 1 calc R U P A 2
C7 C 0.0525(4) -0.1312(3) -0.2555(3) 0.0607(12) Uani 1 1 d . . . . .
H7A H 0.066793 -0.107201 -0.293471 0.073 Uiso 1 1 calc R U . . .
H7B H 0.069780 -0.180175 -0.261976 0.073 Uiso 1 1 calc R U . . .
C8 C -0.0740(4) -0.1432(3) -0.2578(2) 0.0561(10) Uani 1 1 d . . . . .
C9 C -0.1761(4) -0.1469(3) -0.2607(2) 0.0558(10) Uani 1 1 d . . . . .
C10 C -0.2969(4) -0.1414(3) -0.2609(2) 0.0607(12) Uani 1 1 d . . . . .
H10A H -0.345211 -0.188789 -0.253747 0.073 Uiso 1 1 calc R U . . .
H10B H -0.339263 -0.132196 -0.305120 0.073 Uiso 1 1 calc R U . . .
C11 C -0.2593(4) -0.1105(3) -0.1206(2) 0.0544(10) Uani 1 1 d . . . . .
H11 H -0.203387 -0.141926 -0.125399 0.065 Uiso 1 1 calc R U . . .
C12 C -0.1967(5) -0.0505(3) -0.0571(2) 0.0708(13) Uani 1 1 d . . . . .
H12A H -0.248735 -0.017142 -0.052253 0.085 Uiso 1 1 calc R U . . .
H12B H -0.118968 -0.020021 -0.060779 0.085 Uiso 1 1 calc R U . . .
C13 C -0.1725(6) -0.0859(5) 0.0050(3) 0.096(2) Uani 1 1 d . . . . .
H13A H -0.112394 -0.114139 0.002709 0.115 Uiso 1 1 calc R U . . .
H13B H -0.137588 -0.046244 0.046313 0.115 Uiso 1 1 calc R U . . .
C14 C -0.2877(8) -0.1379(5) 0.0095(4) 0.120(3) Uani 1 1 d . . . . .
H14A H -0.267796 -0.162636 0.048411 0.144 Uiso 1 1 calc R U . . .
H14B H -0.343657 -0.108515 0.017690 0.144 Uiso 1 1 calc R U . . .
C15 C -0.3501(7) -0.1961(5) -0.0536(4) 0.112(2) Uani 1 1 d . . . . .
H15A H -0.427404 -0.226837 -0.049532 0.134 Uiso 1 1 calc R U . . .
H15B H -0.298245 -0.229395 -0.058989 0.134 Uiso 1 1 calc R U . . .
C16 C -0.3767(5) -0.1610(3) -0.1165(3) 0.0715(14) Uani 1 1 d . . . . .
H16A H -0.413134 -0.200747 -0.157719 0.086 Uiso 1 1 calc R U . . .
H16B H -0.435205 -0.131763 -0.113594 0.086 Uiso 1 1 calc R U . . .
C17A C 0.5068(6) 0.2850(3) -0.2415(3) 0.0448(15) Uani 0.648(7) 1 d D . P B 1
H17A H 0.502373 0.330118 -0.212179 0.054 Uiso 0.648(7) 1 calc R U P B 1
C17B C 0.5596(13) 0.2654(7) -0.2615(7) 0.054(3) Uiso 0.352(7) 1 d D . P B 2
H17B H 0.628069 0.253290 -0.276328 0.064 Uiso 0.352(7) 1 calc R U P B 2
C18A C 0.3881(6) 0.2554(4) -0.2990(3) 0.0528(17) Uani 0.648(7) 1 d D . P B 1
H18A H 0.388162 0.208321 -0.326223 0.063 Uiso 0.648(7) 1 calc R U P B 1
H18B H 0.318973 0.244510 -0.279725 0.063 Uiso 0.648(7) 1 calc R U P B 1
C18B C 0.4491(16) 0.2381(10) -0.3191(8) 0.075(4) Uiso 0.352(7) 1 d D . P B 2
H18C H 0.378242 0.243122 -0.303715 0.090 Uiso 0.352(7) 1 calc R U P B 2
H18D H 0.436475 0.184606 -0.336830 0.090 Uiso 0.352(7) 1 calc R U P B 2
C19A C 0.3720(7) 0.3117(4) -0.3444(4) 0.063(2) Uani 0.648(7) 1 d D . P B 1
H19A H 0.298055 0.289392 -0.383210 0.076 Uiso 0.648(7) 1 calc R U P B 1
H19B H 0.360911 0.356221 -0.318661 0.076 Uiso 0.648(7) 1 calc R U P B 1
C19B C 0.4583(18) 0.2822(10) -0.3757(9) 0.083(5) Uiso 0.352(7) 1 d D . P B 2
H19C H 0.522982 0.272449 -0.394868 0.100 Uiso 0.352(7) 1 calc R U P B 2
H19D H 0.380552 0.265521 -0.412385 0.100 Uiso 0.352(7) 1 calc R U P B 2
C20A C 0.4811(9) 0.3349(6) -0.3705(5) 0.072(2) Uani 0.648(7) 1 d D . P B 1
H20A H 0.487089 0.291136 -0.399930 0.086 Uiso 0.648(7) 1 calc R U P B 1
H20B H 0.469228 0.372983 -0.398302 0.086 Uiso 0.648(7) 1 calc R U P B 1
C20B C 0.4872(19) 0.3653(11) -0.3479(10) 0.080(6) Uiso 0.352(7) 1 d D . P B 2
H20C H 0.497863 0.393345 -0.384154 0.096 Uiso 0.352(7) 1 calc R U P B 2
H20D H 0.418395 0.375566 -0.333202 0.096 Uiso 0.352(7) 1 calc R U P B 2
C21A C 0.5966(9) 0.3659(5) -0.3145(5) 0.072(2) Uani 0.648(7) 1 d D . P B 1
H21A H 0.594154 0.412271 -0.287145 0.086 Uiso 0.648(7) 1 calc R U P B 1
H21B H 0.665707 0.378402 -0.333658 0.086 Uiso 0.648(7) 1 calc R U P B 1
C21B C 0.601(2) 0.3915(12) -0.2892(10) 0.083(6) Uiso 0.352(7) 1 d D . P B 2
H21C H 0.614433 0.445175 -0.271350 0.100 Uiso 0.352(7) 1 calc R U P B 2
H21D H 0.670341 0.386342 -0.305613 0.100 Uiso 0.352(7) 1 calc R U P B 2
C22A C 0.6148(7) 0.3074(4) -0.2686(4) 0.064(2) Uani 0.648(7) 1 d D . P B 1
H22A H 0.624048 0.262755 -0.295149 0.076 Uiso 0.648(7) 1 calc R U P B 1
H22B H 0.689738 0.329104 -0.230327 0.076 Uiso 0.648(7) 1 calc R U P B 1
C22B C 0.5969(14) 0.3494(8) -0.2319(8) 0.067(4) Uiso 0.352(7) 1 d D . P B 2
H22C H 0.537618 0.361397 -0.209248 0.080 Uiso 0.352(7) 1 calc R U P B 2
H22D H 0.677856 0.364081 -0.197949 0.080 Uiso 0.352(7) 1 calc R U P B 2
C23 C 0.4300(5) 0.2288(3) -0.1433(3) 0.0708(14) Uani 1 1 d . . . . .
H23A H 0.362603 0.241561 -0.174197 0.085 Uiso 1 1 calc R U . . .
H23B H 0.395975 0.180964 -0.130980 0.085 Uiso 1 1 calc R U . . .
C24 C 0.4819(5) 0.2866(2) -0.0826(2) 0.0611(12) Uani 1 1 d . . . . .
C25 C 0.5285(5) 0.3311(3) -0.0318(2) 0.0626(12) Uani 1 1 d . . . . .
C26 C 0.5874(5) 0.3830(3) 0.0327(2) 0.0708(14) Uani 1 1 d . . . . .
H26A H 0.577836 0.356122 0.069766 0.085 Uiso 1 1 calc R U . . .
H26B H 0.545979 0.422804 0.035057 0.085 Uiso 1 1 calc R U . . .
C27 C 0.7422(6) 0.5000(3) -0.0011(3) 0.0719(14) Uani 1 1 d D . . . .
H27 H 0.674899 0.519743 0.007606 0.086 Uiso 0.753(7) 1 calc R U P C 1
H27A H 0.680468 0.472305 -0.044828 0.086 Uiso 0.247(7) 1 calc R U P C 2
C28A C 0.7111(8) 0.4777(5) -0.0740(3) 0.084(3) Uani 0.753(7) 1 d D . P C 1
H28A H 0.630660 0.440235 -0.090793 0.101 Uiso 0.753(7) 1 calc R U P C 1
H28B H 0.771559 0.453872 -0.085451 0.101 Uiso 0.753(7) 1 calc R U P C 1
C28B C 0.859(2) 0.5128(15) -0.0217(14) 0.086(7) Uiso 0.247(7) 1 d D . P C 2
H28C H 0.929819 0.531178 0.019395 0.103 Uiso 0.247(7) 1 calc R U P C 2
H28D H 0.863618 0.464824 -0.045233 0.103 Uiso 0.247(7) 1 calc R U P C 2
C29A C 0.7076(10) 0.5417(6) -0.1090(4) 0.116(4) Uani 0.753(7) 1 d D . P C 1
H29A H 0.694465 0.524023 -0.157857 0.139 Uiso 0.753(7) 1 calc R U P C 1
H29B H 0.637302 0.559582 -0.104262 0.139 Uiso 0.753(7) 1 calc R U P C 1
C29B C 0.866(3) 0.5690(14) -0.0681(14) 0.084(7) Uiso 0.247(7) 1 d D . P C 2
H29C H 0.951261 0.588748 -0.067831 0.101 Uiso 0.247(7) 1 calc R U P C 2
H29D H 0.817456 0.543702 -0.114983 0.101 Uiso 0.247(7) 1 calc R U P C 2
C30A C 0.8162(11) 0.6036(6) -0.0836(4) 0.100(3) Uani 0.753(7) 1 d D . P C 1
H30A H 0.804047 0.645438 -0.106405 0.120 Uiso 0.753(7) 1 calc R U P C 1
H30B H 0.884721 0.588300 -0.094495 0.120 Uiso 0.753(7) 1 calc R U P C 1
C30B C 0.819(2) 0.6324(15) -0.0459(19) 0.084(8) Uiso 0.247(7) 1 d D . P C 2
H30C H 0.873384 0.660951 -0.001143 0.101 Uiso 0.247(7) 1 calc R U P C 2
H30D H 0.820698 0.666346 -0.078445 0.101 Uiso 0.247(7) 1 calc R U P C 2
C31A C 0.8483(15) 0.6303(5) -0.0063(5) 0.145(6) Uani 0.753(7) 1 d D . P C 1
H31A H 0.926929 0.669575 0.010170 0.174 Uiso 0.753(7) 1 calc R U P C 1
H31B H 0.785055 0.651730 0.004587 0.174 Uiso 0.753(7) 1 calc R U P C 1
C31B C 0.696(3) 0.6085(19) -0.0409(17) 0.115(11) Uiso 0.247(7) 1 d D . P C 2
H31C H 0.639295 0.579343 -0.085032 0.138 Uiso 0.247(7) 1 calc R U P C 2
H31D H 0.667720 0.652395 -0.027858 0.138 Uiso 0.247(7) 1 calc R U P C 2
C32A C 0.8567(11) 0.5646(5) 0.0279(4) 0.119(4) Uani 0.753(7) 1 d D . P C 1
H32A H 0.869880 0.580391 0.077068 0.143 Uiso 0.753(7) 1 calc R U P C 1
H32B H 0.927294 0.547861 0.021918 0.143 Uiso 0.753(7) 1 calc R U P C 1
C32B C 0.698(2) 0.5595(12) 0.0140(11) 0.069(6) Uiso 0.247(7) 1 d D . P C 2
H32C H 0.749255 0.590410 0.058452 0.083 Uiso 0.247(7) 1 calc R U P C 2
H32D H 0.614423 0.540627 0.017253 0.083 Uiso 0.247(7) 1 calc R U P C 2
C33 C 0.5608(4) 0.4073(2) 0.3797(2) 0.0513(9) Uani 1 1 d . . . . .
H33 H 0.475307 0.381396 0.377223 0.062 Uiso 1 1 calc R U . . .
C34 C 0.6121(5) 0.4671(3) 0.4432(2) 0.0628(12) Uani 1 1 d . . . . .
H34A H 0.562076 0.502555 0.441525 0.075 Uiso 1 1 calc R U . . .
H34B H 0.695818 0.495099 0.446102 0.075 Uiso 1 1 calc R U . . .
C35 C 0.6134(6) 0.4321(3) 0.5056(3) 0.0756(15) Uani 1 1 d . . . . .
H35A H 0.650937 0.471683 0.546887 0.091 Uiso 1 1 calc R U . . .
H35B H 0.528845 0.408336 0.504684 0.091 Uiso 1 1 calc R U . . .
C36 C 0.6821(7) 0.3755(4) 0.5081(3) 0.098(2) Uani 1 1 d . . . . .
H36A H 0.678349 0.352513 0.548028 0.117 Uiso 1 1 calc R U . . .
H36B H 0.768404 0.400142 0.513307 0.117 Uiso 1 1 calc R U . . .
C37 C 0.6318(8) 0.3159(4) 0.4454(3) 0.108(3) Uani 1 1 d . . . . .
H37A H 0.548117 0.287927 0.442540 0.129 Uiso 1 1 calc R U . . .
H37B H 0.681965 0.280513 0.447680 0.129 Uiso 1 1 calc R U . . .
C38 C 0.6303(6) 0.3499(3) 0.3813(3) 0.0770(16) Uani 1 1 d . . . . .
H38A H 0.714617 0.373452 0.381619 0.092 Uiso 1 1 calc R U . . .
H38B H 0.591753 0.310015 0.340300 0.092 Uiso 1 1 calc R U . . .
C39 C 0.4556(4) 0.3746(3) 0.2395(2) 0.0661(13) Uani 1 1 d . . . . .
H39A H 0.455900 0.387626 0.194930 0.079 Uiso 1 1 calc R U . . .
H39B H 0.485179 0.329776 0.242588 0.079 Uiso 1 1 calc R U . . .
C40 C 0.3320(4) 0.3584(3) 0.2451(2) 0.0641(12) Uani 1 1 d . . . . .
C41 C 0.2334(4) 0.3511(3) 0.2519(2) 0.0599(11) Uani 1 1 d . . . . .
C42 C 0.1134(4) 0.3484(3) 0.2588(3) 0.0648(13) Uani 1 1 d . . . . .
H42A H 0.077269 0.299404 0.268566 0.078 Uiso 1 1 calc R U . . .
H42B H 0.060377 0.353489 0.215551 0.078 Uiso 1 1 calc R U . . .
C43 C 0.1014(4) 0.3767(3) 0.3960(3) 0.0610(11) Uani 1 1 d . . . . .
H43 H 0.110601 0.416958 0.434806 0.073 Uiso 1 1 calc R U . . .
C44 C 0.2011(5) 0.3398(3) 0.4193(3) 0.0775(15) Uani 1 1 d . . . . .
H44A H 0.281341 0.376892 0.430609 0.093 Uiso 1 1 calc R U . . .
H44B H 0.196443 0.299468 0.382380 0.093 Uiso 1 1 calc R U . . .
C45 C 0.1876(6) 0.3071(4) 0.4818(3) 0.096(2) Uani 1 1 d . . . . .
H45A H 0.250276 0.280649 0.494917 0.115 Uiso 1 1 calc R U . . .
H45B H 0.201024 0.348204 0.520126 0.115 Uiso 1 1 calc R U . . .
C46 C 0.0631(6) 0.2535(4) 0.4682(4) 0.101(2) Uani 1 1 d . . . . .
H46A H 0.053003 0.209882 0.433113 0.122 Uiso 1 1 calc R U . . .
H46B H 0.056297 0.235454 0.510088 0.122 Uiso 1 1 calc R U . . .
C47 C -0.0363(6) 0.2899(3) 0.4449(3) 0.0774(15) Uani 1 1 d . . . . .
H47A H -0.032226 0.329938 0.481879 0.093 Uiso 1 1 calc R U . . .
H47B H -0.116359 0.252472 0.433502 0.093 Uiso 1 1 calc R U . . .
C48 C -0.0237(4) 0.3231(3) 0.3823(2) 0.0624(12) Uani 1 1 d . . . . .
H48A H -0.037643 0.282256 0.343667 0.075 Uiso 1 1 calc R U . . .
H48B H -0.086235 0.349779 0.369733 0.075 Uiso 1 1 calc R U . . .
C49A C 0.9800(10) 0.7755(4) 0.2449(4) 0.064(2) Uani 0.612(8) 1 d D . P D 1
H49A H 0.893018 0.775573 0.229074 0.077 Uiso 0.612(8) 1 calc R U P D 1
C49B C 1.0512(11) 0.7830(6) 0.2612(6) 0.044(3) Uiso 0.388(8) 1 d D . P D 2
H49B H 1.120335 0.824381 0.292278 0.052 Uiso 0.388(8) 1 calc R U P D 2
C50A C 1.0082(14) 0.7439(5) 0.1845(5) 0.099(4) Uani 0.612(8) 1 d D . P D 1
H50A H 0.953224 0.693015 0.165093 0.119 Uiso 0.612(8) 1 calc R U P D 1
H50B H 1.092715 0.740322 0.197349 0.119 Uiso 0.612(8) 1 calc R U P D 1
C50B C 0.9453(15) 0.8137(10) 0.2368(8) 0.079(4) Uiso 0.388(8) 1 d D . P D 2
H50C H 0.928214 0.839280 0.276390 0.094 Uiso 0.388(8) 1 calc R U P D 2
H50D H 0.872502 0.771881 0.212166 0.094 Uiso 0.388(8) 1 calc R U P D 2
C51A C 0.9931(15) 0.7935(7) 0.1308(5) 0.125(6) Uani 0.612(8) 1 d D . P D 1
H51A H 1.015174 0.772712 0.091042 0.150 Uiso 0.612(8) 1 calc R U P D 1
H51B H 0.907317 0.794314 0.115411 0.150 Uiso 0.612(8) 1 calc R U P D 1
C51B C 0.9693(19) 0.8700(11) 0.1890(9) 0.090(5) Uiso 0.388(8) 1 d D . P D 2
H51C H 0.893074 0.882487 0.168839 0.108 Uiso 0.388(8) 1 calc R U P D 2
H51D H 1.030235 0.916648 0.216048 0.108 Uiso 0.388(8) 1 calc R U P D 2
C52A C 1.0747(13) 0.8727(5) 0.1612(6) 0.086(3) Uani 0.612(8) 1 d D . P D 1
H52A H 1.160763 0.872240 0.175206 0.103 Uiso 0.612(8) 1 calc R U P D 1
H52B H 1.065009 0.904531 0.126912 0.103 Uiso 0.612(8) 1 calc R U P D 1
C52B C 1.0122(16) 0.8401(11) 0.1356(8) 0.071(4) Uiso 0.388(8) 1 d D . P D 2
H52C H 1.036443 0.879824 0.110727 0.085 Uiso 0.388(8) 1 calc R U P D 2
H52D H 0.945017 0.799620 0.103279 0.085 Uiso 0.388(8) 1 calc R U P D 2
C53A C 1.0414(10) 0.9033(5) 0.2202(5) 0.076(3) Uani 0.612(8) 1 d D . P D 1
H53A H 0.956852 0.906492 0.205071 0.091 Uiso 0.612(8) 1 calc R U P D 1
H53B H 1.095002 0.954496 0.239946 0.091 Uiso 0.612(8) 1 calc R U P D 1
C53B C 1.1207(12) 0.8093(7) 0.1618(7) 0.063(3) Uiso 0.388(8) 1 d D . P D 2
H53C H 1.141903 0.785566 0.122975 0.076 Uiso 0.388(8) 1 calc R U P D 2
H53D H 1.191997 0.850937 0.188943 0.076 Uiso 0.388(8) 1 calc R U P D 2
C54A C 1.0515(8) 0.8561(4) 0.2750(4) 0.060(2) Uani 0.612(8) 1 d D . P D 1
H54A H 1.137930 0.859121 0.295521 0.072 Uiso 0.612(8) 1 calc R U P D 1
H54B H 1.019908 0.875963 0.311085 0.072 Uiso 0.612(8) 1 calc R U P D 1
C54B C 1.0912(12) 0.7521(8) 0.2055(7) 0.056(3) Uiso 0.388(8) 1 d D . P D 2
H54C H 1.026401 0.707798 0.176953 0.068 Uiso 0.388(8) 1 calc R U P D 2
H54D H 1.164201 0.735836 0.224209 0.068 Uiso 0.388(8) 1 calc R U P D 2
C55 C 1.1428(5) 0.7149(3) 0.3492(3) 0.0732(15) Uani 1 1 d . . . . .
H55A H 1.139500 0.666974 0.364582 0.088 Uiso 1 1 calc R U . . .
H55B H 1.184700 0.715636 0.313603 0.088 Uiso 1 1 calc R U . . .
C56 C 1.2151(5) 0.7763(2) 0.4067(2) 0.0585(11) Uani 1 1 d . . . . .
C57 C 1.2726(5) 0.8234(3) 0.4544(2) 0.0587(11) Uani 1 1 d . . . . .
C58 C 1.3389(5) 0.8799(3) 0.5151(2) 0.0690(13) Uani 1 1 d . . . . .
H58A H 1.397471 0.919709 0.503763 0.083 Uiso 1 1 calc R U . . .
H58B H 1.385947 0.857061 0.548810 0.083 Uiso 1 1 calc R U . . .
C59A C 1.2161(6) 1.0013(4) 0.5134(3) 0.0479(15) Uani 0.687(9) 1 d D . P E 1
H59A H 1.161385 1.022440 0.534859 0.057 Uiso 0.687(9) 1 calc R U P E 1
C59B C 1.2349(12) 0.9798(8) 0.4884(8) 0.044(3) Uiso 0.313(9) 1 d D . P E 2
H59B H 1.230579 0.948951 0.444500 0.053 Uiso 0.313(9) 1 calc R U P E 2
C60A C 1.1504(7) 0.9764(4) 0.4381(3) 0.065(2) Uani 0.687(9) 1 d D . P E 1
H60A H 1.071759 0.939077 0.431039 0.078 Uiso 0.687(9) 1 calc R U P E 1
H60B H 1.199896 0.952734 0.415066 0.078 Uiso 0.687(9) 1 calc R U P E 1
C60B C 1.1167(15) 1.0002(10) 0.4805(9) 0.066(5) Uiso 0.313(9) 1 d D . P E 2
H60C H 1.114290 1.023381 0.525373 0.079 Uiso 0.313(9) 1 calc R U P E 2
H60D H 1.048071 0.954275 0.463164 0.079 Uiso 0.313(9) 1 calc R U P E 2
C61A C 1.1286(10) 1.0434(6) 0.4076(5) 0.080(3) Uani 0.687(9) 1 d D . P E 1
H61A H 1.090925 1.026948 0.358111 0.096 Uiso 0.687(9) 1 calc R U P E 1
H61B H 1.070724 1.062834 0.426796 0.096 Uiso 0.687(9) 1 calc R U P E 1
C61B C 1.102(2) 1.0539(12) 0.4324(11) 0.071(6) Uiso 0.313(9) 1 d D . P E 2
H61C H 1.090674 1.028085 0.385822 0.085 Uiso 0.313(9) 1 calc R U P E 2
H61D H 1.027916 1.070044 0.432541 0.085 Uiso 0.313(9) 1 calc R U P E 2
C62A C 1.2411(9) 1.1040(5) 0.4208(4) 0.079(2) Uani 0.687(9) 1 d D . P E 1
H62A H 1.221334 1.146601 0.401648 0.094 Uiso 0.687(9) 1 calc R U P E 1
H62B H 1.296064 1.086250 0.397881 0.094 Uiso 0.687(9) 1 calc R U P E 1
C62B C 1.2096(15) 1.1208(9) 0.4524(10) 0.064(4) Uiso 0.313(9) 1 d D . P E 2
H62C H 1.213655 1.150363 0.496298 0.077 Uiso 0.313(9) 1 calc R U P E 2
H62D H 1.199908 1.152606 0.418156 0.077 Uiso 0.313(9) 1 calc R U P E 2
C63A C 1.3049(9) 1.1296(4) 0.4956(4) 0.075(3) Uani 0.687(9) 1 d D . P E 1
H63A H 1.252544 1.150850 0.518174 0.091 Uiso 0.687(9) 1 calc R U P E 1
H63B H 1.381245 1.169101 0.502831 0.091 Uiso 0.687(9) 1 calc R U P E 1
C63B C 1.3258(14) 1.0999(9) 0.4588(9) 0.059(4) Uiso 0.313(9) 1 d D . P E 2
H63C H 1.395175 1.145443 0.476636 0.071 Uiso 0.313(9) 1 calc R U P E 2
H63D H 1.327341 1.077510 0.413489 0.071 Uiso 0.313(9) 1 calc R U P E 2
C64A C 1.3336(8) 1.0640(5) 0.5270(5) 0.059(2) Uani 0.687(9) 1 d D . P E 1
H64A H 1.391268 1.045172 0.507217 0.071 Uiso 0.687(9) 1 calc R U P E 1
H64B H 1.372036 1.080904 0.576473 0.071 Uiso 0.687(9) 1 calc R U P E 1
C64B C 1.3400(19) 1.0445(11) 0.5060(10) 0.058(5) Uiso 0.313(9) 1 d D . P E 2
H64C H 1.412481 1.027557 0.504432 0.069 Uiso 0.313(9) 1 calc R U P E 2
H64D H 1.353789 1.070173 0.553013 0.069 Uiso 0.313(9) 1 calc R U P E 2


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 2.7261(6) . ?
I1 Cu2 2.6912(6) . ?
I1 Cu3 2.6659(6) . ?
I2 Cu1 2.7302(6) . ?
I2 Cu2 2.6535(6) . ?
I2 Cu4 2.6819(6) . ?
I3 Cu1 2.5999(6) . ?
I3 Cu3 2.6279(6) . ?
I3 Cu4 2.8000(6) . ?
I4 Cu2 2.6725(6) . ?
I4 Cu3 2.7699(6) . ?
I4 Cu4 2.6282(6) . ?
I5 Cu5 2.6812(6) . ?
I5 Cu6 2.6814(6) . ?
I5 Cu7 2.6937(6) . ?
I6 Cu5 2.7662(6) . ?
I6 Cu6 2.6915(7) . ?
I6 Cu8 2.6176(7) . ?
I7 Cu5 2.6259(6) . ?
I7 Cu7 2.6133(6) . ?
I7 Cu8 2.8266(6) . ?
I8 Cu6 2.6402(6) . ?
I8 Cu7 2.6827(6) . ?
I8 Cu8 2.7015(7) . ?
Cu1 Cu2 2.7155(7) . ?
Cu1 Cu3 2.6116(7) . ?
Cu1 Cu4 2.7870(7) . ?
Cu1 S1 2.2900(11) . ?
Cu2 Cu3 2.8132(7) . ?
Cu2 Cu4 2.6899(7) . ?
Cu2 S8 2.3070(11) 1_444 ?
Cu3 Cu4 2.7386(8) . ?
Cu3 S2 2.2832(11) 1_655 ?
Cu4 S3 2.3027(12) . ?
Cu5 Cu6 2.8288(7) . ?
Cu5 Cu7 2.6591(8) . ?
Cu5 Cu8 2.7224(7) . ?
Cu5 S5 2.2906(12) . ?
Cu6 Cu7 2.7478(8) . ?
Cu6 Cu8 2.6811(7) . ?
Cu6 S4 2.3085(11) . ?
Cu7 Cu8 2.7683(8) . ?
Cu7 S6 2.2974(13) 1_655 ?
Cu8 S7 2.2971(11) . ?
S1 C1A 1.887(6) . ?
S1 C1B 1.777(13) . ?
S1 C7 1.818(5) . ?
S2 C10 1.819(5) . ?
S2 C11 1.826(4) . ?
S3 C17A 1.853(6) . ?
S3 C17B 1.916(14) . ?
S3 C23 1.825(6) . ?
S4 C26 1.817(5) . ?
S4 C27 1.812(5) . ?
S5 C33 1.820(4) . ?
S5 C39 1.820(5) . ?
S6 C42 1.826(5) . ?
S6 C43 1.809(5) . ?
S7 C49A 1.871(8) . ?
S7 C49B 1.859(11) . ?
S7 C55 1.811(6) . ?
S8 C58 1.808(6) . ?
S8 C59A 1.853(6) . ?
S8 C59B 1.836(14) . ?
C1A H1A 1.0000 . ?
C1A C2A 1.516(9) . ?
C1A C6A 1.532(9) . ?
C1B H1B 1.0000 . ?
C1B C2B 1.507(19) . ?
C1B C6B 1.51(2) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.574(18) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.51(4) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.52(2) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.50(4) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.305(16) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.62(3) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.547(11) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.51(2) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.449(6) . ?
C8 C9 1.180(6) . ?
C9 C10 1.457(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 1.0000 . ?
C11 C12 1.520(7) . ?
C11 C16 1.517(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.524(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.512(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.495(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.537(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17A H17A 1.0000 . ?
C17A C18A 1.528(9) . ?
C17A C22A 1.517(9) . ?
C17B H17B 1.0000 . ?
C17B C18B 1.465(19) . ?
C17B C22B 1.536(19) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.519(9) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C18B C19B 1.54(2) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.518(12) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C19B C20B 1.52(2) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.489(13) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C20B C21B 1.50(3) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.566(12) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.52(2) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.449(6) . ?
C24 C25 1.178(6) . ?
C25 C26 1.455(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 1.0000 . ?
C27 H27A 1.0000 . ?
C27 C28A 1.450(8) . ?
C27 C28B 1.53(2) . ?
C27 C32A 1.518(10) . ?
C27 C32B 1.38(2) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A C29A 1.488(11) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C28B C29B 1.52(3) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.444(12) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C30B 1.50(3) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30A C31A 1.543(11) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C30B C31B 1.46(3) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.516(12) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.56(3) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33 H33 1.0000 . ?
C33 C34 1.509(6) . ?
C33 C38 1.503(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.527(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.484(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.495(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.550(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.461(6) . ?
C40 C41 1.190(6) . ?
C41 C42 1.453(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43 1.0000 . ?
C43 C44 1.516(7) . ?
C43 C48 1.517(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.535(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.512(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.506(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.540(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49A H49A 1.0000 . ?
C49A C50A 1.469(13) . ?
C49A C54A 1.517(10) . ?
C49B H49B 1.0000 . ?
C49B C50B 1.503(18) . ?
C49B C54B 1.463(16) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C50A C51A 1.549(13) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C50B C51B 1.57(2) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51A C52A 1.526(15) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C51B C52B 1.44(2) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C52A C53A 1.472(13) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C52B C53B 1.54(2) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C53A C54A 1.530(11) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C53B C54B 1.529(17) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.471(6) . ?
C56 C57 1.178(6) . ?
C57 C58 1.452(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59A H59A 1.0000 . ?
C59A C60A 1.520(9) . ?
C59A C64A 1.533(10) . ?
C59B H59B 1.0000 . ?
C59B C60B 1.51(2) . ?
C59B C64B 1.45(2) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C60A C61A 1.528(11) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C60B C61B 1.52(2) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.473(13) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C62B 1.49(2) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C62A C63A 1.509(12) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C62B C63B 1.50(2) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C63A C64A 1.536(10) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C63B C64B 1.53(2) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C64B H64C 0.9900 . ?
C64B H64D 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
Cu2 I1 Cu1 60.164(16) . . ?
Cu3 I1 Cu1 57.927(17) . . ?
Cu3 I1 Cu2 63.354(17) . . ?
Cu2 I2 Cu1 60.563(17) . . ?
Cu2 I2 Cu4 60.548(17) . . ?
Cu4 I2 Cu1 61.981(17) . . ?
Cu1 I3 Cu3 59.939(17) . . ?
Cu1 I3 Cu4 62.013(17) . . ?
Cu3 I3 Cu4 60.501(17) . . ?
Cu2 I4 Cu3 62.219(16) . . ?
Cu4 I4 Cu2 60.981(17) . . ?
Cu4 I4 Cu3 60.903(17) . . ?
Cu5 I5 Cu6 63.675(17) . . ?
Cu5 I5 Cu7 59.303(17) . . ?
Cu6 I5 Cu7 61.488(17) . . ?
Cu6 I6 Cu5 62.420(17) . . ?
Cu8 I6 Cu5 60.675(17) . . ?
Cu8 I6 Cu6 60.643(18) . . ?
Cu5 I7 Cu8 59.771(17) . . ?
Cu7 I7 Cu5 61.000(18) . . ?
Cu7 I7 Cu8 61.031(18) . . ?
Cu6 I8 Cu7 62.152(17) . . ?
Cu6 I8 Cu8 60.241(18) . . ?
Cu7 I8 Cu8 61.882(18) . . ?
I1 Cu1 I2 111.78(2) . . ?
I1 Cu1 Cu4 106.90(2) . . ?
I2 Cu1 Cu4 58.158(17) . . ?
I3 Cu1 I1 114.69(2) . . ?
I3 Cu1 I2 111.94(2) . . ?
I3 Cu1 Cu2 112.35(2) . . ?
I3 Cu1 Cu3 60.563(18) . . ?
I3 Cu1 Cu4 62.523(17) . . ?
Cu2 Cu1 I1 59.281(16) . . ?
Cu2 Cu1 I2 58.320(17) . . ?
Cu2 Cu1 Cu4 58.511(18) . . ?
Cu3 Cu1 I1 59.880(18) . . ?
Cu3 Cu1 I2 110.63(2) . . ?
Cu3 Cu1 Cu2 63.72(2) . . ?
Cu3 Cu1 Cu4 60.86(2) . . ?
S1 Cu1 I1 106.53(3) . . ?
S1 Cu1 I2 96.29(3) . . ?
S1 Cu1 I3 114.08(3) . . ?
S1 Cu1 Cu2 132.84(4) . . ?
S1 Cu1 Cu3 152.70(4) . . ?
S1 Cu1 Cu4 143.75(4) . . ?
I1 Cu2 Cu1 60.555(17) . . ?
I1 Cu2 Cu3 57.884(16) . . ?
I2 Cu2 I1 115.40(2) . . ?
I2 Cu2 I4 113.30(2) . . ?
I2 Cu2 Cu1 61.116(18) . . ?
I2 Cu2 Cu3 106.91(2) . . ?
I2 Cu2 Cu4 60.249(18) . . ?
I4 Cu2 I1 108.96(2) . . ?
I4 Cu2 Cu1 108.17(2) . . ?
I4 Cu2 Cu3 60.589(17) . . ?
I4 Cu2 Cu4 58.696(17) . . ?
Cu1 Cu2 Cu3 56.343(19) . . ?
Cu4 Cu2 I1 110.79(2) . . ?
Cu4 Cu2 Cu1 62.072(19) . . ?
Cu4 Cu2 Cu3 59.64(2) . . ?
S8 Cu2 I1 100.62(3) 1_444 . ?
S8 Cu2 I2 103.08(4) 1_444 . ?
S8 Cu2 I4 114.89(4) 1_444 . ?
S8 Cu2 Cu1 136.79(4) 1_444 . ?
S8 Cu2 Cu3 148.59(4) 1_444 . ?
S8 Cu2 Cu4 148.36(4) 1_444 . ?
I1 Cu3 I4 106.84(2) . . ?
I1 Cu3 Cu2 58.763(16) . . ?
I1 Cu3 Cu4 110.07(2) . . ?
I3 Cu3 I1 115.81(2) . . ?
I3 Cu3 I4 114.61(2) . . ?
I3 Cu3 Cu2 108.46(2) . . ?
I3 Cu3 Cu4 62.862(18) . . ?
I4 Cu3 Cu2 57.192(16) . . ?
Cu1 Cu3 I1 62.192(18) . . ?
Cu1 Cu3 I3 59.498(17) . . ?
Cu1 Cu3 I4 108.33(2) . . ?
Cu1 Cu3 Cu2 59.939(19) . . ?
Cu1 Cu3 Cu4 62.73(2) . . ?
Cu4 Cu3 I4 56.992(17) . . ?
Cu4 Cu3 Cu2 57.941(18) . . ?
S2 Cu3 I1 112.08(4) 1_655 . ?
S2 Cu3 I3 108.45(4) 1_655 . ?
S2 Cu3 I4 97.65(3) 1_655 . ?
S2 Cu3 Cu1 153.98(4) 1_655 . ?
S2 Cu3 Cu2 141.68(4) 1_655 . ?
S2 Cu3 Cu4 135.73(4) 1_655 . ?
I2 Cu4 I3 107.37(2) . . ?
I2 Cu4 Cu1 59.861(17) . . ?
I2 Cu4 Cu2 59.203(17) . . ?
I2 Cu4 Cu3 108.28(2) . . ?
I4 Cu4 I2 113.82(2) . . ?
I4 Cu4 I3 113.61(2) . . ?
I4 Cu4 Cu1 107.34(2) . . ?
I4 Cu4 Cu2 60.323(18) . . ?
I4 Cu4 Cu3 62.105(18) . . ?
Cu1 Cu4 I3 55.464(16) . . ?
Cu2 Cu4 I3 107.09(2) . . ?
Cu2 Cu4 Cu1 59.416(19) . . ?
Cu2 Cu4 Cu3 62.42(2) . . ?
Cu3 Cu4 I3 56.637(17) . . ?
Cu3 Cu4 Cu1 56.404(19) . . ?
S3 Cu4 I2 109.54(4) . . ?
S3 Cu4 I3 93.61(3) . . ?
S3 Cu4 I4 116.88(4) . . ?
S3 Cu4 Cu1 133.90(4) . . ?
S3 Cu4 Cu2 158.48(4) . . ?
S3 Cu4 Cu3 137.48(4) . . ?
I5 Cu5 I6 107.842(19) . . ?
I5 Cu5 Cu6 58.167(16) . . ?
I5 Cu5 Cu8 108.22(2) . . ?
I6 Cu5 Cu6 57.495(17) . . ?
I7 Cu5 I5 113.55(2) . . ?
I7 Cu5 I6 115.15(2) . . ?
I7 Cu5 Cu6 109.14(2) . . ?
I7 Cu5 Cu7 59.266(18) . . ?
I7 Cu5 Cu8 63.780(17) . . ?
Cu7 Cu5 I5 60.583(17) . . ?
Cu7 Cu5 I6 108.15(2) . . ?
Cu7 Cu5 Cu6 60.00(2) . . ?
Cu7 Cu5 Cu8 61.90(2) . . ?
Cu8 Cu5 I6 56.962(18) . . ?
Cu8 Cu5 Cu6 57.722(19) . . ?
S5 Cu5 I5 109.75(3) . . ?
S5 Cu5 I6 97.89(3) . . ?
S5 Cu5 I7 111.51(3) . . ?
S5 Cu5 Cu6 138.72(4) . . ?
S5 Cu5 Cu7 153.87(4) . . ?
S5 Cu5 Cu8 139.56(4) . . ?
I5 Cu6 I6 110.06(2) . . ?
I5 Cu6 Cu5 58.159(16) . . ?
I5 Cu6 Cu7 59.476(17) . . ?
I6 Cu6 Cu5 60.084(18) . . ?
I6 Cu6 Cu7 107.75(2) . . ?
I8 Cu6 I5 112.36(2) . . ?
I8 Cu6 I6 113.93(2) . . ?
I8 Cu6 Cu5 106.85(2) . . ?
I8 Cu6 Cu7 59.682(18) . . ?
I8 Cu6 Cu8 61.013(19) . . ?
Cu7 Cu6 Cu5 56.935(19) . . ?
Cu8 Cu6 I5 109.44(2) . . ?
Cu8 Cu6 I6 58.315(19) . . ?
Cu8 Cu6 Cu5 59.146(19) . . ?
Cu8 Cu6 Cu7 61.30(2) . . ?
S4 Cu6 I5 101.97(3) . . ?
S4 Cu6 I6 107.25(4) . . ?
S4 Cu6 I8 110.49(4) . . ?
S4 Cu6 Cu5 142.34(4) . . ?
S4 Cu6 Cu7 144.39(4) . . ?
S4 Cu6 Cu8 148.34(4) . . ?
I5 Cu7 Cu6 59.036(16) . . ?
I5 Cu7 Cu8 106.53(2) . . ?
I7 Cu7 I5 113.55(2) . . ?
I7 Cu7 I8 114.55(2) . . ?
I7 Cu7 Cu5 59.733(17) . . ?
I7 Cu7 Cu6 112.04(2) . . ?
I7 Cu7 Cu8 63.291(18) . . ?
I8 Cu7 I5 110.64(2) . . ?
I8 Cu7 Cu6 58.166(17) . . ?
I8 Cu7 Cu8 59.394(19) . . ?
Cu5 Cu7 I5 60.114(17) . . ?
Cu5 Cu7 I8 110.67(2) . . ?
Cu5 Cu7 Cu6 63.07(2) . . ?
Cu5 Cu7 Cu8 60.17(2) . . ?
Cu6 Cu7 Cu8 58.161(19) . . ?
S6 Cu7 I5 111.99(4) 1_655 . ?
S6 Cu7 I7 107.84(4) 1_655 . ?
S6 Cu7 I8 97.11(4) 1_655 . ?
S6 Cu7 Cu5 152.19(4) 1_655 . ?
S6 Cu7 Cu6 139.10(4) 1_655 . ?
S6 Cu7 Cu8 140.26(4) 1_655 . ?
I6 Cu8 I7 113.41(2) . . ?
I6 Cu8 I8 114.34(2) . . ?
I6 Cu8 Cu5 62.363(19) . . ?
I6 Cu8 Cu6 61.042(19) . . ?
I6 Cu8 Cu7 109.30(2) . . ?
I8 Cu8 I7 107.39(2) . . ?
I8 Cu8 Cu5 108.20(2) . . ?
I8 Cu8 Cu7 58.724(18) . . ?
Cu5 Cu8 I7 56.449(16) . . ?
Cu5 Cu8 Cu7 57.92(2) . . ?
Cu6 Cu8 I7 107.63(2) . . ?
Cu6 Cu8 I8 58.747(19) . . ?
Cu6 Cu8 Cu5 63.132(19) . . ?
Cu6 Cu8 Cu7 60.54(2) . . ?
Cu7 Cu8 I7 55.678(17) . . ?
S7 Cu8 I6 116.02(4) . . ?
S7 Cu8 I7 93.69(3) . . ?
S7 Cu8 I8 109.93(4) . . ?
S7 Cu8 Cu5 137.23(4) . . ?
S7 Cu8 Cu6 157.90(4) . . ?
S7 Cu8 Cu7 132.92(4) . . ?
C1A S1 Cu1 109.98(19) . . ?
C1B S1 Cu1 112.3(4) . . ?
C1B S1 C7 121.2(5) . . ?
C7 S1 Cu1 99.64(16) . . ?
C7 S1 C1A 95.0(3) . . ?
C10 S2 Cu3 104.95(15) . 1_455 ?
C10 S2 C11 100.5(2) . . ?
C11 S2 Cu3 115.25(15) . 1_455 ?
C17A S3 Cu4 116.8(2) . . ?
C17B S3 Cu4 102.6(4) . . ?
C23 S3 Cu4 102.74(16) . . ?
C23 S3 C17A 93.3(3) . . ?
C23 S3 C17B 122.1(5) . . ?
C26 S4 Cu6 101.43(16) . . ?
C27 S4 Cu6 110.05(19) . . ?
C27 S4 C26 101.0(3) . . ?
C33 S5 Cu5 114.30(15) . . ?
C39 S5 Cu5 103.76(16) . . ?
C39 S5 C33 100.3(2) . . ?
C42 S6 Cu7 104.51(17) . 1_455 ?
C43 S6 Cu7 110.64(16) . 1_455 ?
C43 S6 C42 105.0(2) . . ?
C49A S7 Cu8 107.7(3) . . ?
C49B S7 Cu8 117.5(4) . . ?
C55 S7 Cu8 99.84(17) . . ?
C55 S7 C49A 111.8(4) . . ?
C55 S7 C49B 87.4(4) . . ?
C58 S8 Cu2 104.61(16) . 1_666 ?
C58 S8 C59A 109.2(3) . . ?
C58 S8 C59B 87.7(5) . . ?
C59A S8 Cu2 106.0(2) . 1_666 ?
S1 C1A H1A 108.9 . . ?
C2A C1A S1 108.7(4) . . ?
C2A C1A H1A 108.9 . . ?
C2A C1A C6A 111.9(5) . . ?
C6A C1A S1 109.4(5) . . ?
C6A C1A H1A 108.9 . . ?
S1 C1B H1B 107.6 . . ?
C2B C1B S1 109.5(10) . . ?
C2B C1B H1B 107.6 . . ?
C6B C1B S1 112.4(10) . . ?
C6B C1B H1B 107.6 . . ?
C6B C1B C2B 111.9(12) . . ?
C1A C2A H2AA 110.4 . . ?
C1A C2A H2AB 110.4 . . ?
C1A C2A C3A 106.8(10) . . ?
H2AA C2A H2AB 108.6 . . ?
C3A C2A H2AA 110.4 . . ?
C3A C2A H2AB 110.4 . . ?
C1B C2B H2BA 109.6 . . ?
C1B C2B H2BB 109.6 . . ?
C1B C2B C3B 110(3) . . ?
H2BA C2B H2BB 108.2 . . ?
C3B C2B H2BA 109.6 . . ?
C3B C2B H2BB 109.6 . . ?
C2A C3A H3AA 109.6 . . ?
C2A C3A H3AB 109.6 . . ?
H3AA C3A H3AB 108.2 . . ?
C4A C3A C2A 110.1(15) . . ?
C4A C3A H3AA 109.6 . . ?
C4A C3A H3AB 109.6 . . ?
C2B C3B H3BA 107.4 . . ?
C2B C3B H3BB 107.4 . . ?
H3BA C3B H3BB 106.9 . . ?
C4B C3B C2B 120(3) . . ?
C4B C3B H3BA 107.4 . . ?
C4B C3B H3BB 107.4 . . ?
C3A C4A H4AA 108.2 . . ?
C3A C4A H4AB 108.2 . . ?
H4AA C4A H4AB 107.4 . . ?
C5A C4A C3A 116.2(15) . . ?
C5A C4A H4AA 108.2 . . ?
C5A C4A H4AB 108.2 . . ?
C3B C4B H4BA 109.7 . . ?
C3B C4B H4BB 109.7 . . ?
C3B C4B C5B 110(3) . . ?
H4BA C4B H4BB 108.2 . . ?
C5B C4B H4BA 109.7 . . ?
C5B C4B H4BB 109.7 . . ?
C4A C5A H5AA 109.0 . . ?
C4A C5A H5AB 109.0 . . ?
C4A C5A C6A 113.0(9) . . ?
H5AA C5A H5AB 107.8 . . ?
C6A C5A H5AA 109.0 . . ?
C6A C5A H5AB 109.0 . . ?
C4B C5B H5BA 107.0 . . ?
C4B C5B H5BB 107.0 . . ?
H5BA C5B H5BB 106.8 . . ?
C6B C5B C4B 121.3(17) . . ?
C6B C5B H5BA 107.0 . . ?
C6B C5B H5BB 107.0 . . ?
C1A C6A C5A 109.9(7) . . ?
C1A C6A H6AA 109.7 . . ?
C1A C6A H6AB 109.7 . . ?
C5A C6A H6AA 109.7 . . ?
C5A C6A H6AB 109.7 . . ?
H6AA C6A H6AB 108.2 . . ?
C1B C6B C5B 111.8(14) . . ?
C1B C6B H6BA 109.3 . . ?
C1B C6B H6BB 109.3 . . ?
C5B C6B H6BA 109.3 . . ?
C5B C6B H6BB 109.3 . . ?
H6BA C6B H6BB 107.9 . . ?
S1 C7 H7A 108.9 . . ?
S1 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 S1 113.3(3) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C9 C8 C7 174.3(5) . . ?
C8 C9 C10 172.9(5) . . ?
S2 C10 H10A 109.9 . . ?
S2 C10 H10B 109.9 . . ?
C9 C10 S2 108.9(3) . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
S2 C11 H11 108.0 . . ?
C12 C11 S2 108.3(3) . . ?
C12 C11 H11 108.0 . . ?
C16 C11 S2 112.6(3) . . ?
C16 C11 H11 108.0 . . ?
C16 C11 C12 111.9(4) . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C11 C12 C13 110.2(5) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 C12 111.4(5) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 112.1(6) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C14 C15 C16 111.5(6) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C11 C16 C15 109.4(5) . . ?
C11 C16 H16A 109.8 . . ?
C11 C16 H16B 109.8 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
S3 C17A H17A 108.4 . . ?
C18A C17A S3 114.7(4) . . ?
C18A C17A H17A 108.4 . . ?
C22A C17A S3 105.6(5) . . ?
C22A C17A H17A 108.4 . . ?
C22A C17A C18A 111.2(6) . . ?
S3 C17B H17B 108.3 . . ?
C18B C17B S3 111.0(11) . . ?
C18B C17B H17B 108.3 . . ?
C18B C17B C22B 115.5(13) . . ?
C22B C17B S3 105.2(9) . . ?
C22B C17B H17B 108.3 . . ?
C17A C18A H18A 109.4 . . ?
C17A C18A H18B 109.4 . . ?
H18A C18A H18B 108.0 . . ?
C19A C18A C17A 111.2(6) . . ?
C19A C18A H18A 109.4 . . ?
C19A C18A H18B 109.4 . . ?
C17B C18B H18C 109.4 . . ?
C17B C18B H18D 109.4 . . ?
C17B C18B C19B 111.0(14) . . ?
H18C C18B H18D 108.0 . . ?
C19B C18B H18C 109.4 . . ?
C19B C18B H18D 109.4 . . ?
C18A C19A H19A 109.4 . . ?
C18A C19A H19B 109.4 . . ?
H19A C19A H19B 108.0 . . ?
C20A C19A C18A 111.2(7) . . ?
C20A C19A H19A 109.4 . . ?
C20A C19A H19B 109.4 . . ?
C18B C19B H19C 109.6 . . ?
C18B C19B H19D 109.6 . . ?
H19C C19B H19D 108.1 . . ?
C20B C19B C18B 110.1(16) . . ?
C20B C19B H19C 109.6 . . ?
C20B C19B H19D 109.6 . . ?
C19A C20A H20A 109.2 . . ?
C19A C20A H20B 109.2 . . ?
H20A C20A H20B 107.9 . . ?
C21A C20A C19A 112.2(7) . . ?
C21A C20A H20A 109.2 . . ?
C21A C20A H20B 109.2 . . ?
C19B C20B H20C 109.4 . . ?
C19B C20B H20D 109.4 . . ?
H20C C20B H20D 108.0 . . ?
C21B C20B C19B 111.1(17) . . ?
C21B C20B H20C 109.4 . . ?
C21B C20B H20D 109.4 . . ?
C20A C21A H21A 109.7 . . ?
C20A C21A H21B 109.7 . . ?
C20A C21A C22A 109.9(7) . . ?
H21A C21A H21B 108.2 . . ?
C22A C21A H21A 109.7 . . ?
C22A C21A H21B 109.7 . . ?
C20B C21B H21C 108.8 . . ?
C20B C21B H21D 108.8 . . ?
C20B C21B C22B 114.0(17) . . ?
H21C C21B H21D 107.7 . . ?
C22B C21B H21C 108.8 . . ?
C22B C21B H21D 108.8 . . ?
C17A C22A C21A 110.4(7) . . ?
C17A C22A H22A 109.6 . . ?
C17A C22A H22B 109.6 . . ?
C21A C22A H22A 109.6 . . ?
C21A C22A H22B 109.6 . . ?
H22A C22A H22B 108.1 . . ?
C17B C22B H22C 110.0 . . ?
C17B C22B H22D 110.0 . . ?
C21B C22B C17B 108.5(14) . . ?
C21B C22B H22C 110.0 . . ?
C21B C22B H22D 110.0 . . ?
H22C C22B H22D 108.4 . . ?
S3 C23 H23A 109.1 . . ?
S3 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 S3 112.4(4) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C25 C24 C23 176.2(5) . . ?
C24 C25 C26 177.0(5) . . ?
S4 C26 H26A 108.9 . . ?
S4 C26 H26B 108.9 . . ?
C25 C26 S4 113.5(4) . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
S4 C27 H27 105.6 . . ?
S4 C27 H27A 101.2 . . ?
C28A C27 S4 115.9(5) . . ?
C28A C27 H27 105.6 . . ?
C28A C27 C32A 112.6(5) . . ?
C28B C27 S4 103.6(10) . . ?
C28B C27 H27A 101.2 . . ?
C32A C27 S4 110.7(5) . . ?
C32A C27 H27 105.6 . . ?
C32B C27 S4 125.4(10) . . ?
C32B C27 H27A 101.2 . . ?
C32B C27 C28B 119.7(14) . . ?
C27 C28A H28A 109.1 . . ?
C27 C28A H28B 109.1 . . ?
C27 C28A C29A 112.5(7) . . ?
H28A C28A H28B 107.8 . . ?
C29A C28A H28A 109.1 . . ?
C29A C28A H28B 109.1 . . ?
C27 C28B H28C 109.3 . . ?
C27 C28B H28D 109.3 . . ?
H28C C28B H28D 107.9 . . ?
C29B C28B C27 111.8(19) . . ?
C29B C28B H28C 109.3 . . ?
C29B C28B H28D 109.3 . . ?
C28A C29A H29A 108.7 . . ?
C28A C29A H29B 108.7 . . ?
H29A C29A H29B 107.6 . . ?
C30A C29A C28A 114.1(8) . . ?
C30A C29A H29A 108.7 . . ?
C30A C29A H29B 108.7 . . ?
C28B C29B H29C 109.4 . . ?
C28B C29B H29D 109.4 . . ?
H29C C29B H29D 108.0 . . ?
C30B C29B C28B 111(2) . . ?
C30B C29B H29C 109.4 . . ?
C30B C29B H29D 109.4 . . ?
C29A C30A H30A 109.3 . . ?
C29A C30A H30B 109.3 . . ?
C29A C30A C31A 111.8(8) . . ?
H30A C30A H30B 107.9 . . ?
C31A C30A H30A 109.3 . . ?
C31A C30A H30B 109.3 . . ?
C29B C30B H30C 108.9 . . ?
C29B C30B H30D 108.9 . . ?
H30C C30B H30D 107.7 . . ?
C31B C30B C29B 114(3) . . ?
C31B C30B H30C 108.9 . . ?
C31B C30B H30D 108.9 . . ?
C30A C31A H31A 109.9 . . ?
C30A C31A H31B 109.9 . . ?
H31A C31A H31B 108.3 . . ?
C32A C31A C30A 109.0(8) . . ?
C32A C31A H31A 109.9 . . ?
C32A C31A H31B 109.9 . . ?
C30B C31B H31C 110.2 . . ?
C30B C31B H31D 110.2 . . ?
C30B C31B C32B 107(3) . . ?
H31C C31B H31D 108.5 . . ?
C32B C31B H31C 110.2 . . ?
C32B C31B H31D 110.2 . . ?
C27 C32A H32A 109.3 . . ?
C27 C32A H32B 109.3 . . ?
C31A C32A C27 111.5(8) . . ?
C31A C32A H32A 109.3 . . ?
C31A C32A H32B 109.3 . . ?
H32A C32A H32B 108.0 . . ?
C27 C32B C31B 111.6(19) . . ?
C27 C32B H32C 109.3 . . ?
C27 C32B H32D 109.3 . . ?
C31B C32B H32C 109.3 . . ?
C31B C32B H32D 109.3 . . ?
H32C C32B H32D 108.0 . . ?
S5 C33 H33 107.7 . . ?
C34 C33 S5 108.7(3) . . ?
C34 C33 H33 107.7 . . ?
C38 C33 S5 113.1(3) . . ?
C38 C33 H33 107.7 . . ?
C38 C33 C34 111.6(4) . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C33 C34 C35 110.3(4) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 C34 111.4(4) . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C35 C36 C37 111.4(6) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
C36 C37 C38 111.0(6) . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C33 C38 C37 109.8(4) . . ?
C33 C38 H38A 109.7 . . ?
C33 C38 H38B 109.7 . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
S5 C39 H39A 109.6 . . ?
S5 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 S5 110.3(4) . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C41 C40 C39 174.7(6) . . ?
C40 C41 C42 175.2(6) . . ?
S6 C42 H42A 109.3 . . ?
S6 C42 H42B 109.3 . . ?
C41 C42 S6 111.4(3) . . ?
C41 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
S6 C43 H43 106.3 . . ?
C44 C43 S6 111.9(4) . . ?
C44 C43 H43 106.3 . . ?
C44 C43 C48 111.6(4) . . ?
C48 C43 S6 113.9(3) . . ?
C48 C43 H43 106.3 . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
C43 C44 C45 110.2(5) . . ?
H44A C44 H44B 108.1 . . ?
C45 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C44 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 C44 111.5(5) . . ?
C46 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C45 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 C45 111.7(5) . . ?
C47 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 C48 110.7(5) . . ?
H47A C47 H47B 108.1 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C43 C48 C47 111.2(4) . . ?
C43 C48 H48A 109.4 . . ?
C43 C48 H48B 109.4 . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
S7 C49A H49A 105.7 . . ?
C50A C49A S7 114.8(7) . . ?
C50A C49A H49A 105.7 . . ?
C50A C49A C54A 113.8(7) . . ?
C54A C49A S7 110.1(6) . . ?
C54A C49A H49A 105.7 . . ?
S7 C49B H49B 108.5 . . ?
C50B C49B S7 100.1(9) . . ?
C50B C49B H49B 108.5 . . ?
C54B C49B S7 118.4(8) . . ?
C54B C49B H49B 108.5 . . ?
C54B C49B C50B 112.3(11) . . ?
C49A C50A H50A 109.6 . . ?
C49A C50A H50B 109.6 . . ?
C49A C50A C51A 110.5(10) . . ?
H50A C50A H50B 108.1 . . ?
C51A C50A H50A 109.6 . . ?
C51A C50A H50B 109.6 . . ?
C49B C50B H50C 109.1 . . ?
C49B C50B H50D 109.1 . . ?
C49B C50B C51B 112.4(13) . . ?
H50C C50B H50D 107.9 . . ?
C51B C50B H50C 109.1 . . ?
C51B C50B H50D 109.1 . . ?
C50A C51A H51A 109.7 . . ?
C50A C51A H51B 109.7 . . ?
H51A C51A H51B 108.2 . . ?
C52A C51A C50A 109.7(8) . . ?
C52A C51A H51A 109.7 . . ?
C52A C51A H51B 109.7 . . ?
C50B C51B H51C 109.2 . . ?
C50B C51B H51D 109.2 . . ?
H51C C51B H51D 107.9 . . ?
C52B C51B C50B 112.2(16) . . ?
C52B C51B H51C 109.2 . . ?
C52B C51B H51D 109.2 . . ?
C51A C52A H52A 109.8 . . ?
C51A C52A H52B 109.8 . . ?
H52A C52A H52B 108.2 . . ?
C53A C52A C51A 109.4(9) . . ?
C53A C52A H52A 109.8 . . ?
C53A C52A H52B 109.8 . . ?
C51B C52B H52C 109.0 . . ?
C51B C52B H52D 109.0 . . ?
C51B C52B C53B 112.8(14) . . ?
H52C C52B H52D 107.8 . . ?
C53B C52B H52C 109.0 . . ?
C53B C52B H52D 109.0 . . ?
C52A C53A H53A 109.0 . . ?
C52A C53A H53B 109.0 . . ?
C52A C53A C54A 112.9(8) . . ?
H53A C53A H53B 107.8 . . ?
C54A C53A H53A 109.0 . . ?
C54A C53A H53B 109.0 . . ?
C52B C53B H53C 109.4 . . ?
C52B C53B H53D 109.4 . . ?
H53C C53B H53D 108.0 . . ?
C54B C53B C52B 111.1(12) . . ?
C54B C53B H53C 109.4 . . ?
C54B C53B H53D 109.4 . . ?
C49A C54A C53A 110.4(7) . . ?
C49A C54A H54A 109.6 . . ?
C49A C54A H54B 109.6 . . ?
C53A C54A H54A 109.6 . . ?
C53A C54A H54B 109.6 . . ?
H54A C54A H54B 108.1 . . ?
C49B C54B C53B 111.6(11) . . ?
C49B C54B H54C 109.3 . . ?
C49B C54B H54D 109.3 . . ?
C53B C54B H54C 109.3 . . ?
C53B C54B H54D 109.3 . . ?
H54C C54B H54D 108.0 . . ?
S7 C55 H55A 108.7 . . ?
S7 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
C56 C55 S7 114.2(4) . . ?
C56 C55 H55A 108.7 . . ?
C56 C55 H55B 108.7 . . ?
C57 C56 C55 177.3(5) . . ?
C56 C57 C58 176.9(5) . . ?
S8 C58 H58A 109.0 . . ?
S8 C58 H58B 109.0 . . ?
C57 C58 S8 113.1(4) . . ?
C57 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
S8 C59A H59A 107.0 . . ?
C60A C59A S8 111.3(5) . . ?
C60A C59A H59A 107.0 . . ?
C60A C59A C64A 111.5(6) . . ?
C64A C59A S8 112.6(5) . . ?
C64A C59A H59A 107.0 . . ?
S8 C59B H59B 108.5 . . ?
C60B C59B S8 105.4(11) . . ?
C60B C59B H59B 108.5 . . ?
C64B C59B S8 112.9(12) . . ?
C64B C59B H59B 108.5 . . ?
C64B C59B C60B 113.0(14) . . ?
C59A C60A H60A 109.7 . . ?
C59A C60A H60B 109.7 . . ?
C59A C60A C61A 110.0(6) . . ?
H60A C60A H60B 108.2 . . ?
C61A C60A H60A 109.7 . . ?
C61A C60A H60B 109.7 . . ?
C59B C60B H60C 109.2 . . ?
C59B C60B H60D 109.2 . . ?
C59B C60B C61B 112.1(14) . . ?
H60C C60B H60D 107.9 . . ?
C61B C60B H60C 109.2 . . ?
C61B C60B H60D 109.2 . . ?
C60A C61A H61A 109.0 . . ?
C60A C61A H61B 109.0 . . ?
H61A C61A H61B 107.8 . . ?
C62A C61A C60A 112.7(7) . . ?
C62A C61A H61A 109.0 . . ?
C62A C61A H61B 109.0 . . ?
C60B C61B H61C 109.4 . . ?
C60B C61B H61D 109.4 . . ?
H61C C61B H61D 108.0 . . ?
C62B C61B C60B 111.2(17) . . ?
C62B C61B H61C 109.4 . . ?
C62B C61B H61D 109.4 . . ?
C61A C62A H62A 109.3 . . ?
C61A C62A H62B 109.3 . . ?
C61A C62A C63A 111.4(7) . . ?
H62A C62A H62B 108.0 . . ?
C63A C62A H62A 109.3 . . ?
C63A C62A H62B 109.3 . . ?
C61B C62B H62C 109.2 . . ?
C61B C62B H62D 109.2 . . ?
C61B C62B C63B 112.1(15) . . ?
H62C C62B H62D 107.9 . . ?
C63B C62B H62C 109.2 . . ?
C63B C62B H62D 109.2 . . ?
C62A C63A H63A 109.6 . . ?
C62A C63A H63B 109.6 . . ?
C62A C63A C64A 110.5(7) . . ?
H63A C63A H63B 108.1 . . ?
C64A C63A H63A 109.6 . . ?
C64A C63A H63B 109.6 . . ?
C62B C63B H63C 109.3 . . ?
C62B C63B H63D 109.3 . . ?
C62B C63B C64B 111.7(15) . . ?
H63C C63B H63D 107.9 . . ?
C64B C63B H63C 109.3 . . ?
C64B C63B H63D 109.3 . . ?
C59A C64A C63A 109.6(7) . . ?
C59A C64A H64A 109.7 . . ?
C59A C64A H64B 109.7 . . ?
C63A C64A H64A 109.7 . . ?
C63A C64A H64B 109.7 . . ?
H64A C64A H64B 108.2 . . ?
C59B C64B C63B 113.0(16) . . ?
C59B C64B H64C 109.0 . . ?
C59B C64B H64D 109.0 . . ?
C63B C64B H64C 109.0 . . ?
C63B C64B H64D 109.0 . . ?
H64C C64B H64D 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1A C2A 51.9(5) . . . . ?
Cu1 S1 C1A C6A 174.4(4) . . . . ?
Cu1 S1 C1B C2B -51.8(11) . . . . ?
Cu1 S1 C1B C6B -176.8(9) . . . . ?
Cu1 S1 C7 C8 -157.9(4) . . . . ?
Cu2 S8 C58 C57 159.1(4) 1_666 . . . ?
Cu2 S8 C59A C60A 175.1(5) 1_666 . . . ?
Cu2 S8 C59A C64A 49.0(6) 1_666 . . . ?
Cu2 S8 C59B C60B -99.6(10) 1_666 . . . ?
Cu2 S8 C59B C64B 24.2(14) 1_666 . . . ?
Cu3 S2 C10 C9 159.6(3) 1_455 . . . ?
Cu3 S2 C11 C12 -90.0(3) 1_455 . . . ?
Cu3 S2 C11 C16 34.3(4) 1_455 . . . ?
Cu4 S3 C17A C18A 30.4(6) . . . . ?
Cu4 S3 C17A C22A -92.4(5) . . . . ?
Cu4 S3 C23 C24 150.2(4) . . . . ?
Cu5 S5 C33 C34 84.8(3) . . . . ?
Cu5 S5 C33 C38 -39.7(4) . . . . ?
Cu5 S5 C39 C40 -172.1(4) . . . . ?
Cu6 S4 C26 C25 -165.0(4) . . . . ?
Cu6 S4 C27 C28A 175.8(5) . . . . ?
Cu6 S4 C27 C28B 100.4(11) . . . . ?
Cu6 S4 C27 C32A 46.1(6) . . . . ?
Cu6 S4 C27 C32B -42.5(13) . . . . ?
Cu7 S6 C42 C41 139.3(4) 1_455 . . . ?
Cu7 S6 C43 C44 172.8(3) 1_455 . . . ?
Cu7 S6 C43 C48 45.1(4) 1_455 . . . ?
Cu8 S7 C49A C50A -43.1(9) . . . . ?
Cu8 S7 C49A C54A -173.1(6) . . . . ?
Cu8 S7 C49B C50B 94.9(8) . . . . ?
Cu8 S7 C49B C54B -27.5(11) . . . . ?
Cu8 S7 C55 C56 -158.0(4) . . . . ?
S1 C1A C2A C3A 177.1(10) . . . . ?
S1 C1A C6A C5A -175.6(6) . . . . ?
S1 C1B C2B C3B 173(2) . . . . ?
S1 C1B C6B C5B 177.1(11) . . . . ?
S2 C11 C12 C13 -178.5(4) . . . . ?
S2 C11 C16 C15 -179.2(5) . . . . ?
S3 C17A C18A C19A -175.0(5) . . . . ?
S3 C17A C22A C21A -179.1(6) . . . . ?
S3 C17B C18B C19B 174.2(12) . . . . ?
S3 C17B C22B C21B -174.3(12) . . . . ?
S4 C27 C28A C29A 179.7(7) . . . . ?
S4 C27 C28B C29B 174.7(18) . . . . ?
S4 C27 C32A C31A -174.3(8) . . . . ?
S4 C27 C32B C31B -174.8(15) . . . . ?
S5 C33 C34 C35 178.0(4) . . . . ?
S5 C33 C38 C37 179.0(5) . . . . ?
S6 C43 C44 C45 175.3(4) . . . . ?
S6 C43 C48 C47 -176.4(4) . . . . ?
S7 C49A C50A C51A 177.8(9) . . . . ?
S7 C49A C54A C53A -178.3(7) . . . . ?
S7 C49B C50B C51B -178.5(12) . . . . ?
S7 C49B C54B C53B 171.1(9) . . . . ?
S8 C59A C60A C61A 178.7(7) . . . . ?
S8 C59A C64A C63A -177.7(6) . . . . ?
S8 C59B C60B C61B 175.8(13) . . . . ?
S8 C59B C64B C63B -170.7(12) . . . . ?
C1A S1 C7 C8 90.9(4) . . . . ?
C1A C2A C3A C4A -53.6(18) . . . . ?
C1B S1 C7 C8 78.5(6) . . . . ?
C1B C2B C3B C4B 52(5) . . . . ?
C2A C1A C6A C5A -55.1(9) . . . . ?
C2A C3A C4A C5A 57(2) . . . . ?
C2B C1B C6B C5B 53.4(18) . . . . ?
C2B C3B C4B C5B -31(6) . . . . ?
C3A C4A C5A C6A -55.6(19) . . . . ?
C3B C4B C5B C6B 22(4) . . . . ?
C4A C5A C6A C1A 53.6(13) . . . . ?
C4B C5B C6B C1B -34(2) . . . . ?
C6A C1A C2A C3A 56.2(12) . . . . ?
C6B C1B C2B C3B -62(3) . . . . ?
C7 S1 C1A C2A 154.1(4) . . . . ?
C7 S1 C1A C6A -83.4(5) . . . . ?
C7 S1 C1B C2B 65.6(11) . . . . ?
C7 S1 C1B C6B -59.3(12) . . . . ?
C10 S2 C11 C12 157.9(3) . . . . ?
C10 S2 C11 C16 -77.9(4) . . . . ?
C11 S2 C10 C9 -80.5(4) . . . . ?
C11 C12 C13 C14 -54.7(8) . . . . ?
C12 C11 C16 C15 -57.0(6) . . . . ?
C12 C13 C14 C15 54.9(9) . . . . ?
C13 C14 C15 C16 -55.5(9) . . . . ?
C14 C15 C16 C11 55.9(8) . . . . ?
C16 C11 C12 C13 56.9(6) . . . . ?
C17A S3 C23 C24 -91.4(4) . . . . ?
C17A C18A C19A C20A 54.4(9) . . . . ?
C17B S3 C23 C24 -95.9(6) . . . . ?
C17B C18B C19B C20B -55(2) . . . . ?
C18A C17A C22A C21A 55.9(9) . . . . ?
C18A C19A C20A C21A -56.6(10) . . . . ?
C18B C17B C22B C21B -51.6(19) . . . . ?
C18B C19B C20B C21B 56(2) . . . . ?
C19A C20A C21A C22A 57.0(11) . . . . ?
C19B C20B C21B C22B -56(2) . . . . ?
C20A C21A C22A C17A -56.7(10) . . . . ?
C20B C21B C22B C17B 51(2) . . . . ?
C22A C17A C18A C19A -55.3(8) . . . . ?
C22B C17B C18B C19B 55(2) . . . . ?
C23 S3 C17A C18A -75.6(5) . . . . ?
C23 S3 C17A C22A 161.6(5) . . . . ?
C26 S4 C27 C28A -77.6(6) . . . . ?
C26 S4 C27 C28B -153.0(11) . . . . ?
C26 S4 C27 C32A 152.7(6) . . . . ?
C26 S4 C27 C32B 64.1(13) . . . . ?
C27 S4 C26 C25 81.7(5) . . . . ?
C27 C28A C29A C30A 52.7(13) . . . . ?
C27 C28B C29B C30B 40(3) . . . . ?
C28A C27 C32A C31A 54.2(12) . . . . ?
C28A C29A C30A C31A -53.9(16) . . . . ?
C28B C27 C32B C31B 48(3) . . . . ?
C28B C29B C30B C31B -56(4) . . . . ?
C29A C30A C31A C32A 54.4(16) . . . . ?
C29B C30B C31B C32B 62(4) . . . . ?
C30A C31A C32A C27 -53.9(14) . . . . ?
C30B C31B C32B C27 -57(3) . . . . ?
C32A C27 C28A C29A -51.4(11) . . . . ?
C32B C27 C28B C29B -40(3) . . . . ?
C33 S5 C39 C40 69.5(4) . . . . ?
C33 C34 C35 C36 56.3(7) . . . . ?
C34 C33 C38 C37 56.1(7) . . . . ?
C34 C35 C36 C37 -56.7(8) . . . . ?
C35 C36 C37 C38 56.3(8) . . . . ?
C36 C37 C38 C33 -55.6(8) . . . . ?
C38 C33 C34 C35 -56.6(6) . . . . ?
C39 S5 C33 C34 -164.9(3) . . . . ?
C39 S5 C33 C38 70.6(4) . . . . ?
C42 S6 C43 C44 60.6(4) . . . . ?
C42 S6 C43 C48 -67.1(4) . . . . ?
C43 S6 C42 C41 -104.2(4) . . . . ?
C43 C44 C45 C46 55.7(7) . . . . ?
C44 C43 C48 C47 55.8(6) . . . . ?
C44 C45 C46 C47 -56.3(8) . . . . ?
C45 C46 C47 C48 55.4(7) . . . . ?
C46 C47 C48 C43 -55.1(6) . . . . ?
C48 C43 C44 C45 -55.7(6) . . . . ?
C49A S7 C55 C56 88.3(5) . . . . ?
C49A C50A C51A C52A 57.4(16) . . . . ?
C49B S7 C55 C56 84.6(5) . . . . ?
C49B C50B C51B C52B 50(2) . . . . ?
C50A C49A C54A C53A 51.1(12) . . . . ?
C50A C51A C52A C53A -59.3(16) . . . . ?
C50B C49B C54B C53B 55.2(15) . . . . ?
C50B C51B C52B C53B -51(2) . . . . ?
C51A C52A C53A C54A 58.3(14) . . . . ?
C51B C52B C53B C54B 54(2) . . . . ?
C52A C53A C54A C49A -53.2(12) . . . . ?
C52B C53B C54B C49B -55.2(16) . . . . ?
C54A C49A C50A C51A -54.0(14) . . . . ?
C54B C49B C50B C51B -52.0(17) . . . . ?
C55 S7 C49A C50A 65.6(8) . . . . ?
C55 S7 C49A C54A -64.4(8) . . . . ?
C55 S7 C49B C50B -165.4(9) . . . . ?
C55 S7 C49B C54B 72.3(10) . . . . ?
C58 S8 C59A C60A 62.9(6) . . . . ?
C58 S8 C59A C64A -63.2(6) . . . . ?
C58 S8 C59B C60B 154.8(11) . . . . ?
C58 S8 C59B C64B -81.5(12) . . . . ?
C59A S8 C58 C57 -87.8(5) . . . . ?
C59A C60A C61A C62A 54.9(11) . . . . ?
C59B S8 C58 C57 -79.9(6) . . . . ?
C59B C60B C61B C62B -53(2) . . . . ?
C60A C59A C64A C63A 56.4(10) . . . . ?
C60A C61A C62A C63A -56.8(11) . . . . ?
C60B C59B C64B C63B -51(2) . . . . ?
C60B C61B C62B C63B 54(2) . . . . ?
C61A C62A C63A C64A 57.5(11) . . . . ?
C61B C62B C63B C64B -53(2) . . . . ?
C62A C63A C64A C59A -56.8(11) . . . . ?
C62B C63B C64B C59B 52(2) . . . . ?
C64A C59A C60A C61A -54.6(10) . . . . ?
C64B C59B C60B C61B 52(2) . . . . ?

####################################################################### 
# 
# 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_CP2D1_300k
_database_code_depnum_ccdc_archive 'CCDC 2326506'
loop_
_audit_author_name
_audit_author_address
'Carsten Strohmann'
;Technische Universitat Dortmund
Germany
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-04-03
_diffrn_radiation_xray_symbol    K-L~3~
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C1, C5, C6, C4, C3, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 C1(H1), C11(H11), C17(H17), C27(H27)
3.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
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C16 H26 Cu I S2'
_chemical_formula_moiety         'C16 H26 Cu I S2'
_chemical_formula_weight         472.93
_chemical_melting_point          ?
_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'
_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, 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                   31.9681(8)
_cell_length_b                   10.2932(2)
_cell_length_c                   23.1990(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.0950(10)
_cell_angle_gamma                90
_cell_volume                     7575.3(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    300.0(1)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      30.47
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.247
_exptl_absorpt_coefficient_mu    2.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4061
_exptl_absorpt_correction_T_max  0.5645
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0846 before and 0.0567 after correction. The Ratio of minimum to maximum transmission is 0.7194. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.327
_shelx_estimated_absorpt_T_max   0.525
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      300.0(1)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_type              ?
_diffrn_source_target            Mo
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS with Photon 2'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            72825
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_theta_min         2.762
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8681
_reflns_number_gt                7570
_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       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0246P)²+2.7850P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8681
_refine_ls_number_parameters     362
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0527
_refine_ls_wR_factor_gt          0.0511
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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 0.30928(2) 0.84456(2) 0.53829(2) 0.04607(4) Uani 1 1 d . . . . .
Cu1 Cu 0.26458(2) 0.62891(2) 0.52802(2) 0.04481(6) Uani 1 1 d . . . . .
S1 S 0.25612(2) -0.10127(4) 0.37867(2) 0.03744(9) Uani 1 1 d . . . . .
S2 S 0.29842(2) 0.44649(4) 0.49644(2) 0.04002(10) Uani 1 1 d . . . . .
C1 C 0.21581(7) -0.0133(2) 0.33078(9) 0.0511(4) Uani 1 1 d . U . . .
H1 H 0.211449 0.071622 0.348202 0.061 Uiso 1 1 calc R U . . .
C2 C 0.17508(7) -0.0878(3) 0.32651(9) 0.0575(5) Uani 1 1 d . U . . .
H2A H 0.152407 -0.032868 0.308773 0.069 Uiso 1 1 calc R U . . .
H2B H 0.169074 -0.109635 0.365327 0.069 Uiso 1 1 calc R U . . .
C3 C 0.17608(8) -0.2108(2) 0.29151(11) 0.0644(5) Uani 1 1 d . U . . .
H3A H 0.148445 -0.251081 0.287589 0.077 Uiso 1 1 calc R U . . .
H3B H 0.196014 -0.271027 0.311943 0.077 Uiso 1 1 calc R U . . .
C4 C 0.18849(9) -0.1847(3) 0.23200(10) 0.0751(6) Uani 1 1 d . U . . .
H4A H 0.190225 -0.266187 0.211456 0.090 Uiso 1 1 calc R U . . .
H4B H 0.167108 -0.131434 0.210052 0.090 Uiso 1 1 calc R U . . .
C5 C 0.23012(10) -0.1166(3) 0.23627(10) 0.0830(7) Uani 1 1 d . U . . .
H5A H 0.236879 -0.097212 0.197556 0.100 Uiso 1 1 calc R U . . .
H5B H 0.251943 -0.173113 0.255086 0.100 Uiso 1 1 calc R U . . .
C6 C 0.22916(9) 0.0086(3) 0.27062(11) 0.0751(6) Uani 1 1 d . U . . .
H6A H 0.209698 0.068800 0.249248 0.090 Uiso 1 1 calc R U . . .
H6B H 0.256962 0.047791 0.274738 0.090 Uiso 1 1 calc R U . . .
C7 C 0.29879(6) 0.01758(19) 0.38730(8) 0.0448(4) Uani 1 1 d . . . . .
H7A H 0.321680 -0.016252 0.414506 0.054 Uiso 1 1 calc R U . . .
H7B H 0.309364 0.029396 0.350214 0.054 Uiso 1 1 calc R U . . .
C8 C 0.28598(7) 0.14333(19) 0.40803(8) 0.0442(4) Uani 1 1 d . . . . .
C9 C 0.27359(7) 0.2441(2) 0.42423(8) 0.0453(4) Uani 1 1 d . . . . .
C10 C 0.25867(7) 0.36634(19) 0.44577(8) 0.0449(4) Uani 1 1 d . . . . .
H10A H 0.233895 0.349911 0.464949 0.054 Uiso 1 1 calc R U . . .
H10B H 0.250470 0.423754 0.413170 0.054 Uiso 1 1 calc R U . . .
C11 C 0.33661(6) 0.49230(19) 0.44729(8) 0.0410(4) Uani 1 1 d . . . . .
H11 H 0.342633 0.415513 0.424744 0.049 Uiso 1 1 calc R U . . .
C12 C 0.32020(7) 0.5984(2) 0.40538(8) 0.0488(5) Uani 1 1 d . . . . .
H12A H 0.310636 0.671002 0.426997 0.059 Uiso 1 1 calc R U . . .
H12B H 0.296250 0.565895 0.379694 0.059 Uiso 1 1 calc R U . . .
C13 C 0.35398(8) 0.6454(2) 0.36921(10) 0.0642(6) Uani 1 1 d . . . . .
H13A H 0.360881 0.576069 0.343682 0.077 Uiso 1 1 calc R U . . .
H13B H 0.343143 0.718066 0.345254 0.077 Uiso 1 1 calc R U . . .
C14 C 0.39313(9) 0.6867(3) 0.40747(13) 0.0788(8) Uani 1 1 d . . . . .
H14A H 0.386771 0.761385 0.430335 0.095 Uiso 1 1 calc R U . . .
H14B H 0.414499 0.712237 0.383449 0.095 Uiso 1 1 calc R U . . .
C15 C 0.41011(8) 0.5778(3) 0.44784(12) 0.0747(7) Uani 1 1 d . . . . .
H15A H 0.434715 0.608136 0.472863 0.090 Uiso 1 1 calc R U . . .
H15B H 0.418678 0.505626 0.425078 0.090 Uiso 1 1 calc R U . . .
C16 C 0.37678(7) 0.5316(2) 0.48504(10) 0.0566(5) Uani 1 1 d . . . . .
H16A H 0.387611 0.458026 0.508422 0.068 Uiso 1 1 calc R U . . .
H16B H 0.370629 0.600737 0.511113 0.068 Uiso 1 1 calc R U . . .
I2 I 0.56306(2) 0.54306(2) 0.72275(2) 0.04902(4) Uani 1 1 d . . . . .
Cu2 Cu 0.500000 0.40032(4) 0.750000 0.05394(9) Uani 1 2 d S T P . .
Cu3 Cu 0.500000 0.68754(4) 0.750000 0.05420(9) Uani 1 2 d S T P . .
S3 S 0.47878(2) 0.26588(6) 0.67010(3) 0.05748(13) Uani 1 1 d . . . . .
S4 S 0.47353(2) 0.82187(6) 0.67137(3) 0.05947(14) Uani 1 1 d . . . . .
C17 C 0.42184(7) 0.2506(2) 0.66877(9) 0.0498(5) Uani 1 1 d . . . . .
H17 H 0.409954 0.337515 0.672593 0.060 Uiso 1 1 calc R U . . .
C18 C 0.41396(9) 0.1705(3) 0.72153(10) 0.0659(6) Uani 1 1 d . . . . .
H18A H 0.426679 0.213061 0.756691 0.079 Uiso 1 1 calc R U . . .
H18B H 0.426764 0.085442 0.719518 0.079 Uiso 1 1 calc R U . . .
C19 C 0.36655(10) 0.1558(3) 0.72317(12) 0.0843(9) Uani 1 1 d . . . . .
H19A H 0.361692 0.100759 0.755621 0.101 Uiso 1 1 calc R U . . .
H19B H 0.354371 0.240361 0.729089 0.101 Uiso 1 1 calc R U . . .
C20 C 0.34522(10) 0.0976(4) 0.66776(13) 0.0903(9) Uani 1 1 d . . . . .
H20A H 0.355239 0.009393 0.663960 0.108 Uiso 1 1 calc R U . . .
H20B H 0.315060 0.093941 0.669344 0.108 Uiso 1 1 calc R U . . .
C21 C 0.35373(8) 0.1752(3) 0.61582(12) 0.0740(7) Uani 1 1 d . . . . .
H21A H 0.341120 0.260588 0.617592 0.089 Uiso 1 1 calc R U . . .
H21B H 0.340800 0.132573 0.580793 0.089 Uiso 1 1 calc R U . . .
C22 C 0.40060(8) 0.1896(3) 0.61316(10) 0.0601(6) Uani 1 1 d . . . . .
H22A H 0.405216 0.243658 0.580286 0.072 Uiso 1 1 calc R U . . .
H22B H 0.412883 0.104943 0.607792 0.072 Uiso 1 1 calc R U . . .
C23 C 0.48321(9) 0.3683(3) 0.60686(10) 0.0704(7) Uani 1 1 d . . . . .
H23A H 0.512812 0.380719 0.602991 0.084 Uiso 1 1 calc R U . . .
H23B H 0.470356 0.323678 0.572303 0.084 Uiso 1 1 calc R U . . .
C24 C 0.46341(8) 0.4943(3) 0.61017(9) 0.0621(6) Uani 1 1 d . . . . .
C25 C 0.44791(8) 0.5961(3) 0.61666(10) 0.0652(7) Uani 1 1 d . . . . .
C26 C 0.43300(8) 0.7242(3) 0.62931(12) 0.0738(7) Uani 1 1 d . . . . .
H26A H 0.408979 0.716000 0.650832 0.089 Uiso 1 1 calc R U . . .
H26B H 0.423616 0.768436 0.593103 0.089 Uiso 1 1 calc R U . . .
C27 C 0.51623(8) 0.8188(2) 0.62591(9) 0.0570(5) Uani 1 1 d . . . . .
H27 H 0.527076 0.729758 0.625932 0.068 Uiso 1 1 calc R U . . .
C28 C 0.50398(11) 0.8585(3) 0.56386(11) 0.0812(8) Uani 1 1 d . . . . .
H28A H 0.492892 0.946347 0.562367 0.097 Uiso 1 1 calc R U . . .
H28B H 0.482183 0.801037 0.545692 0.097 Uiso 1 1 calc R U . . .
C29 C 0.54271(12) 0.8518(3) 0.53122(12) 0.0913(10) Uani 1 1 d . . . . .
H29A H 0.552179 0.762392 0.530111 0.110 Uiso 1 1 calc R U . . .
H29B H 0.535019 0.880597 0.491516 0.110 Uiso 1 1 calc R U . . .
C30 C 0.57822(14) 0.9350(4) 0.55963(16) 0.1250(16) Uani 1 1 d . . . . .
H30A H 0.602853 0.922760 0.539657 0.150 Uiso 1 1 calc R U . . .
H30B H 0.570086 1.025732 0.555898 0.150 Uiso 1 1 calc R U . . .
C31 C 0.58908(12) 0.9035(5) 0.62127(15) 0.1232(15) Uani 1 1 d . . . . .
H31A H 0.609684 0.965799 0.638602 0.148 Uiso 1 1 calc R U . . .
H31B H 0.602010 0.818154 0.624576 0.148 Uiso 1 1 calc R U . . .
C32 C 0.55103(9) 0.9047(3) 0.65513(11) 0.0788(8) Uani 1 1 d . . . . .
H32A H 0.559452 0.874008 0.694384 0.095 Uiso 1 1 calc R U . . .
H32B H 0.540677 0.992860 0.657403 0.095 Uiso 1 1 calc R U . . .


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 2.6348(3) . ?
I1 Cu1 2.6683(3) 7_566 ?
Cu1 Cu1 2.9112(5) 7_566 ?
Cu1 S1 2.3577(5) 7_556 ?
Cu1 S2 2.3298(5) . ?
S1 C1 1.833(2) . ?
S1 C7 1.825(2) . ?
S2 C10 1.8189(19) . ?
S2 C11 1.8320(18) . ?
C1 H1 0.9800 . ?
C1 C2 1.504(3) . ?
C1 C6 1.526(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.506(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.507(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.496(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.517(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.457(3) . ?
C8 C9 1.187(3) . ?
C9 C10 1.456(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11 0.9800 . ?
C11 C12 1.513(3) . ?
C11 C16 1.517(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.525(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.503(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.517(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.527(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
I2 Cu2 2.6338(3) . ?
I2 Cu3 2.6438(3) . ?
Cu2 Cu3 2.9564(6) . ?
Cu2 S3 2.3453(6) . ?
Cu2 S3 2.3454(6) 2_656 ?
Cu3 S4 2.3609(6) 2_656 ?
Cu3 S4 2.3609(6) . ?
S3 C17 1.824(2) . ?
S3 C23 1.826(3) . ?
S4 C26 1.825(3) . ?
S4 C27 1.826(2) . ?
C17 H17 0.9800 . ?
C17 C18 1.522(3) . ?
C17 C22 1.518(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.528(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.503(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.499(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.515(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.450(4) . ?
C24 C25 1.176(4) . ?
C25 C26 1.445(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9800 . ?
C27 C28 1.501(3) . ?
C27 C32 1.514(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.531(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.508(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.466(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.527(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 66.587(10) . 7_566 ?
I1 Cu1 I1 113.413(10) . 7_566 ?
I1 Cu1 Cu1 56.156(9) 7_566 7_566 ?
I1 Cu1 Cu1 57.258(8) . 7_566 ?
S1 Cu1 I1 103.253(14) 7_556 . ?
S1 Cu1 I1 102.296(15) 7_556 7_566 ?
S1 Cu1 Cu1 113.746(17) 7_556 7_566 ?
S2 Cu1 I1 108.262(15) . 7_566 ?
S2 Cu1 I1 116.084(16) . . ?
S2 Cu1 Cu1 133.249(17) . 7_566 ?
S2 Cu1 S1 112.666(18) . 7_556 ?
C1 S1 Cu1 111.10(7) . 7_556 ?
C7 S1 Cu1 105.72(6) . 7_556 ?
C7 S1 C1 101.26(10) . . ?
C10 S2 Cu1 104.74(7) . . ?
C10 S2 C11 100.40(9) . . ?
C11 S2 Cu1 111.05(6) . . ?
S1 C1 H1 108.4 . . ?
C2 C1 S1 109.02(15) . . ?
C2 C1 H1 108.4 . . ?
C2 C1 C6 110.65(18) . . ?
C6 C1 S1 111.85(17) . . ?
C6 C1 H1 108.4 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C1 C2 C3 112.85(19) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C2 C3 C4 111.7(2) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 C3 110.8(2) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 C6 110.9(2) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C1 C6 H6A 109.1 . . ?
C1 C6 H6B 109.1 . . ?
C5 C6 C1 112.4(2) . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
S1 C7 H7A 108.9 . . ?
S1 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 S1 113.25(14) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C9 C8 C7 176.9(2) . . ?
C8 C9 C10 178.4(2) . . ?
S2 C10 H10A 109.1 . . ?
S2 C10 H10B 109.1 . . ?
C9 C10 S2 112.43(15) . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
S2 C11 H11 108.3 . . ?
C12 C11 S2 112.41(13) . . ?
C12 C11 H11 108.3 . . ?
C12 C11 C16 112.34(18) . . ?
C16 C11 S2 106.92(13) . . ?
C16 C11 H11 108.3 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C11 C12 C13 111.70(18) . . ?
H12A C12 H12B 107.9 . . ?
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 111.03(19) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C13 C14 C15 111.3(2) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 C16 110.9(2) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C11 C16 C15 110.90(18) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.0 . . ?
Cu2 I2 Cu3 68.138(12) . . ?
I2 Cu2 I2 112.182(17) 2_656 . ?
I2 Cu2 Cu3 56.091(8) 2_656 . ?
I2 Cu2 Cu3 56.091(8) . . ?
S3 Cu2 I2 107.134(15) 2_656 2_656 ?
S3 Cu2 I2 111.326(15) . 2_656 ?
S3 Cu2 I2 111.327(14) 2_656 . ?
S3 Cu2 I2 107.137(15) . . ?
S3 Cu2 Cu3 126.158(18) 2_656 . ?
S3 Cu2 Cu3 126.158(18) . . ?
S3 Cu2 S3 107.68(4) . 2_656 ?
I2 Cu3 I2 111.540(17) 2_656 . ?
I2 Cu3 Cu2 55.771(8) . . ?
I2 Cu3 Cu2 55.770(8) 2_656 . ?
S4 Cu3 I2 107.642(16) . 2_656 ?
S4 Cu3 I2 110.844(15) . . ?
S4 Cu3 I2 110.846(15) 2_656 2_656 ?
S4 Cu3 I2 107.638(16) 2_656 . ?
S4 Cu3 Cu2 125.850(18) . . ?
S4 Cu3 Cu2 125.850(18) 2_656 . ?
S4 Cu3 S4 108.30(4) . 2_656 ?
C17 S3 Cu2 104.76(7) . . ?
C17 S3 C23 102.26(11) . . ?
C23 S3 Cu2 104.53(9) . . ?
C26 S4 Cu3 104.68(9) . . ?
C26 S4 C27 102.35(12) . . ?
C27 S4 Cu3 102.36(8) . . ?
S3 C17 H17 108.5 . . ?
C18 C17 S3 107.27(16) . . ?
C18 C17 H17 108.5 . . ?
C22 C17 S3 113.00(15) . . ?
C22 C17 H17 108.5 . . ?
C22 C17 C18 110.98(19) . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
C17 C18 C19 109.7(2) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 C18 111.4(2) . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 111.5(2) . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C20 C21 C22 111.3(2) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C17 C22 H22A 109.6 . . ?
C17 C22 H22B 109.6 . . ?
C21 C22 C17 110.29(19) . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
S3 C23 H23A 108.9 . . ?
S3 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 S3 113.35(17) . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C25 C24 C23 175.7(2) . . ?
C24 C25 C26 173.5(3) . . ?
S4 C26 H26A 109.1 . . ?
S4 C26 H26B 109.1 . . ?
C25 C26 S4 112.42(17) . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
S4 C27 H27 107.8 . . ?
C28 C27 S4 115.1(2) . . ?
C28 C27 H27 107.8 . . ?
C28 C27 C32 111.1(2) . . ?
C32 C27 S4 106.97(16) . . ?
C32 C27 H27 107.8 . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
C27 C28 C29 109.3(3) . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 C28 111.7(3) . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 C29 112.1(3) . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C30 C31 C32 113.1(4) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C27 C32 C31 110.7(2) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 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 C1 C2 -58.78(15) 7_556 . . . ?
Cu1 S1 C1 C6 178.54(15) 7_556 . . . ?
Cu1 S1 C7 C8 -61.27(15) 7_556 . . . ?
Cu1 S2 C10 C9 -176.19(12) . . . . ?
Cu1 S2 C11 C12 -40.67(15) . . . . ?
Cu1 S2 C11 C16 83.05(15) . . . . ?
S1 C1 C2 C3 -71.6(2) . . . . ?
S1 C1 C6 C5 69.4(3) . . . . ?
S2 C11 C12 C13 173.94(15) . . . . ?
S2 C11 C16 C15 -177.35(18) . . . . ?
C1 S1 C7 C8 54.67(16) . . . . ?
C1 C2 C3 C4 -54.4(3) . . . . ?
C2 C1 C6 C5 -52.3(3) . . . . ?
C2 C3 C4 C5 56.2(3) . . . . ?
C3 C4 C5 C6 -56.5(3) . . . . ?
C4 C5 C6 C1 55.3(3) . . . . ?
C6 C1 C2 C3 51.8(3) . . . . ?
C7 S1 C1 C2 -170.67(14) . . . . ?
C7 S1 C1 C6 66.64(18) . . . . ?
C10 S2 C11 C12 69.68(16) . . . . ?
C10 S2 C11 C16 -166.59(15) . . . . ?
C11 S2 C10 C9 68.59(15) . . . . ?
C11 C12 C13 C14 -54.4(3) . . . . ?
C12 C11 C16 C15 -53.6(3) . . . . ?
C12 C13 C14 C15 56.4(3) . . . . ?
C13 C14 C15 C16 -57.1(3) . . . . ?
C14 C15 C16 C11 55.1(3) . . . . ?
C16 C11 C12 C13 53.3(2) . . . . ?
Cu2 S3 C17 C18 -68.99(16) . . . . ?
Cu2 S3 C17 C22 168.37(15) . . . . ?
Cu2 S3 C23 C24 -48.9(2) . . . . ?
Cu3 S4 C26 C25 -50.4(2) . . . . ?
Cu3 S4 C27 C28 160.87(18) . . . . ?
Cu3 S4 C27 C32 -75.12(19) . . . . ?
S3 C17 C18 C19 179.29(18) . . . . ?
S3 C17 C22 C21 177.89(18) . . . . ?
S4 C27 C28 C29 179.82(19) . . . . ?
S4 C27 C32 C31 177.6(3) . . . . ?
C17 S3 C23 C24 60.1(2) . . . . ?
C17 C18 C19 C20 55.9(3) . . . . ?
C18 C17 C22 C21 57.3(3) . . . . ?
C18 C19 C20 C21 -55.9(4) . . . . ?
C19 C20 C21 C22 56.0(4) . . . . ?
C20 C21 C22 C17 -56.5(3) . . . . ?
C22 C17 C18 C19 -56.8(3) . . . . ?
C23 S3 C17 C18 -177.82(16) . . . . ?
C23 S3 C17 C22 59.53(19) . . . . ?
C26 S4 C27 C28 52.6(2) . . . . ?
C26 S4 C27 C32 176.6(2) . . . . ?
C27 S4 C26 C25 56.1(2) . . . . ?
C27 C28 C29 C30 -56.8(4) . . . . ?
C28 C27 C32 C31 -56.0(4) . . . . ?
C28 C29 C30 C31 54.3(5) . . . . ?
C29 C30 C31 C32 -52.2(5) . . . . ?
C30 C31 C32 C27 52.9(5) . . . . ?
C32 C27 C28 C29 58.0(3) . . . . ?

####################################################################### 
# 
# 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_CP2D1_220K
_database_code_depnum_ccdc_archive 'CCDC 2326504'
loop_
_audit_author_name
_audit_author_address
'Carsten Strohmann'
;Technische Universitat Dortmund
Germany
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-04-03
_diffrn_radiation_xray_symbol    K-L~3~
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_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
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C16 H26 Cu I S2'
_chemical_formula_moiety         'C16 H26 Cu I S2'
_chemical_formula_weight         472.93
_chemical_melting_point          ?
_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'
_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, 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                   31.903(2)
_cell_length_b                   10.2246(7)
_cell_length_c                   23.0547(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.911(2)
_cell_angle_gamma                90
_cell_volume                     7465.8(9)
_cell_formula_units_Z            16
_cell_measurement_temperature    220.0(1)
_cell_measurement_reflns_used    9014
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      36.28
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.247
_exptl_absorpt_coefficient_mu    3.038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4114
_exptl_absorpt_correction_T_max  0.5676
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0863 before and 0.0489 after correction. The Ratio of minimum to maximum transmission is 0.7248. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.323
_shelx_estimated_absorpt_T_max   0.521
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      220.0(1)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_type              ?
_diffrn_source_target            Mo
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS with Photon 2'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            85128
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_theta_min         2.697
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8547
_reflns_number_gt                8365
_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       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0151P)²+7.2474P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8547
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0165
_refine_ls_wR_factor_ref         0.0414
_refine_ls_wR_factor_gt          0.0411
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00022(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

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'

_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_
_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 0.30954(2) 0.84593(2) 0.53794(2) 0.03174(4) Uani 1 1 d . . . . .
Cu1 Cu 0.26452(2) 0.62943(2) 0.52828(2) 0.03056(5) Uani 1 1 d . . . . .
S1 S 0.25580(2) -0.10417(4) 0.37770(2) 0.02574(7) Uani 1 1 d . . . . .
S2 S 0.29825(2) 0.44566(4) 0.49679(2) 0.02735(8) Uani 1 1 d . . . . .
C1 C 0.21563(5) -0.01362(16) 0.33003(7) 0.0343(3) Uani 1 1 d . . . . .
H1 H 0.211598 0.072855 0.347871 0.041 Uiso 1 1 calc R U . . .
C2 C 0.17424(5) -0.0889(2) 0.32652(8) 0.0394(4) Uani 1 1 d . . . . .
H2A H 0.168390 -0.110582 0.366159 0.047 Uiso 1 1 calc R U . . .
H2B H 0.151294 -0.032811 0.308739 0.047 Uiso 1 1 calc R U . . .
C3 C 0.17493(6) -0.21369(19) 0.29124(9) 0.0432(4) Uani 1 1 d . . . . .
H3A H 0.194998 -0.275252 0.311948 0.052 Uiso 1 1 calc R U . . .
H3B H 0.146882 -0.254090 0.287491 0.052 Uiso 1 1 calc R U . . .
C4 C 0.18738(7) -0.1880(2) 0.23109(8) 0.0485(5) Uani 1 1 d . . . . .
H4A H 0.165705 -0.134109 0.208795 0.058 Uiso 1 1 calc R U . . .
H4B H 0.189076 -0.271181 0.210380 0.058 Uiso 1 1 calc R U . . .
C5 C 0.22953(7) -0.1187(3) 0.23473(8) 0.0530(5) Uani 1 1 d . . . . .
H5A H 0.236156 -0.099209 0.195220 0.064 Uiso 1 1 calc R U . . .
H5B H 0.251706 -0.176181 0.253597 0.064 Uiso 1 1 calc R U . . .
C6 C 0.22873(7) 0.0076(2) 0.26930(9) 0.0502(5) Uani 1 1 d . . . . .
H6A H 0.208978 0.068789 0.247725 0.060 Uiso 1 1 calc R U . . .
H6B H 0.256865 0.047430 0.273092 0.060 Uiso 1 1 calc R U . . .
C7 C 0.29878(5) 0.01447(16) 0.38596(7) 0.0304(3) Uani 1 1 d . . . . .
H7A H 0.321947 -0.020316 0.413409 0.037 Uiso 1 1 calc R U . . .
H7B H 0.309388 0.026349 0.348143 0.037 Uiso 1 1 calc R U . . .
C8 C 0.28613(5) 0.14115(16) 0.40701(7) 0.0313(3) Uani 1 1 d . . . . .
C9 C 0.27352(5) 0.24254(16) 0.42363(7) 0.0313(3) Uani 1 1 d . . . . .
C10 C 0.25839(5) 0.36537(16) 0.44575(7) 0.0306(3) Uani 1 1 d . . . . .
H10A H 0.233357 0.348069 0.465351 0.037 Uiso 1 1 calc R U . . .
H10B H 0.250025 0.424179 0.412819 0.037 Uiso 1 1 calc R U . . .
C11 C 0.33664(5) 0.49121(15) 0.44729(7) 0.0281(3) Uani 1 1 d . . . . .
H11 H 0.342812 0.413053 0.424434 0.034 Uiso 1 1 calc R U . . .
C12 C 0.32003(5) 0.59878(17) 0.40489(7) 0.0333(3) Uani 1 1 d . . . . .
H12A H 0.310283 0.672540 0.426877 0.040 Uiso 1 1 calc R U . . .
H12B H 0.295858 0.565589 0.378792 0.040 Uiso 1 1 calc R U . . .
C13 C 0.35406(6) 0.6460(2) 0.36854(8) 0.0432(4) Uani 1 1 d . . . . .
H13A H 0.361223 0.575309 0.342765 0.052 Uiso 1 1 calc R U . . .
H13B H 0.343132 0.719624 0.344010 0.052 Uiso 1 1 calc R U . . .
C14 C 0.39344(7) 0.6885(2) 0.40739(10) 0.0528(5) Uani 1 1 d . . . . .
H14A H 0.386828 0.764210 0.430742 0.063 Uiso 1 1 calc R U . . .
H14B H 0.415138 0.714973 0.383070 0.063 Uiso 1 1 calc R U . . .
C15 C 0.41028(6) 0.5783(2) 0.44776(10) 0.0503(5) Uani 1 1 d . . . . .
H15A H 0.435222 0.608709 0.473140 0.060 Uiso 1 1 calc R U . . .
H15B H 0.418884 0.505082 0.424422 0.060 Uiso 1 1 calc R U . . .
C16 C 0.37687(5) 0.53144(19) 0.48535(8) 0.0385(4) Uani 1 1 d . . . . .
H16A H 0.387888 0.456844 0.509162 0.046 Uiso 1 1 calc R U . . .
H16B H 0.370496 0.601800 0.511793 0.046 Uiso 1 1 calc R U . . .
I2 I 0.56313(2) 0.54524(2) 0.72293(2) 0.03388(4) Uani 1 1 d . . . . .
Cu2 Cu 0.500000 0.40092(3) 0.750000 0.03747(7) Uani 1 2 d S T P . .
Cu3 Cu 0.500000 0.69151(3) 0.750000 0.03789(7) Uani 1 2 d S T P . .
S3 S 0.47901(2) 0.26592(5) 0.66987(2) 0.03992(10) Uani 1 1 d . . . . .
S4 S 0.47390(2) 0.82582(5) 0.67075(2) 0.04201(10) Uani 1 1 d . . . . .
C17 C 0.42187(5) 0.25232(17) 0.66833(7) 0.0330(3) Uani 1 1 d . . . . .
H17 H 0.410026 0.341019 0.672021 0.040 Uiso 1 1 calc R U . . .
C18 C 0.41367(6) 0.1723(2) 0.72141(8) 0.0438(4) Uani 1 1 d . . . . .
H18A H 0.426621 0.215679 0.757047 0.053 Uiso 1 1 calc R U . . .
H18B H 0.426533 0.085656 0.719435 0.053 Uiso 1 1 calc R U . . .
C19 C 0.36620(7) 0.1578(3) 0.72358(10) 0.0562(6) Uani 1 1 d . . . . .
H19A H 0.361349 0.101928 0.756656 0.067 Uiso 1 1 calc R U . . .
H19B H 0.353927 0.243883 0.729656 0.067 Uiso 1 1 calc R U . . .
C20 C 0.34459(7) 0.0985(3) 0.66748(10) 0.0609(6) Uani 1 1 d . . . . .
H20A H 0.354567 0.008648 0.663674 0.073 Uiso 1 1 calc R U . . .
H20B H 0.314049 0.095503 0.669116 0.073 Uiso 1 1 calc R U . . .
C21 C 0.35351(6) 0.1771(2) 0.61476(9) 0.0496(5) Uani 1 1 d . . . . .
H21A H 0.340964 0.264316 0.616565 0.059 Uiso 1 1 calc R U . . .
H21B H 0.340402 0.134064 0.579144 0.059 Uiso 1 1 calc R U . . .
C22 C 0.40075(6) 0.19043(19) 0.61216(8) 0.0393(4) Uani 1 1 d . . . . .
H22A H 0.405715 0.244920 0.578689 0.047 Uiso 1 1 calc R U . . .
H22B H 0.413023 0.103971 0.606962 0.047 Uiso 1 1 calc R U . . .
C23 C 0.48411(7) 0.3685(2) 0.60634(9) 0.0496(5) Uani 1 1 d . . . . .
H23A H 0.514156 0.381395 0.602929 0.059 Uiso 1 1 calc R U . . .
H23B H 0.471526 0.322839 0.571102 0.059 Uiso 1 1 calc R U . . .
C24 C 0.46398(6) 0.4956(2) 0.60925(8) 0.0447(5) Uani 1 1 d . . . . .
C25 C 0.44822(6) 0.5984(2) 0.61587(8) 0.0461(5) Uani 1 1 d . . . . .
C26 C 0.43316(6) 0.7275(2) 0.62836(10) 0.0529(5) Uani 1 1 d . . . . .
H26A H 0.408775 0.719366 0.650215 0.064 Uiso 1 1 calc R U . . .
H26B H 0.423798 0.772324 0.591509 0.064 Uiso 1 1 calc R U . . .
C27 C 0.51714(6) 0.81971(19) 0.62559(8) 0.0388(4) Uani 1 1 d . . . . .
H27 H 0.528067 0.729029 0.626340 0.047 Uiso 1 1 calc R U . . .
C28 C 0.50514(8) 0.8587(2) 0.56233(9) 0.0548(5) Uani 1 1 d . . . . .
H28A H 0.493967 0.948053 0.560305 0.066 Uiso 1 1 calc R U . . .
H28B H 0.483160 0.799938 0.543970 0.066 Uiso 1 1 calc R U . . .
C29 C 0.54413(9) 0.8507(2) 0.53002(9) 0.0608(6) Uani 1 1 d . . . . .
H29A H 0.554004 0.759981 0.530065 0.073 Uiso 1 1 calc R U . . .
H29B H 0.536528 0.877529 0.489296 0.073 Uiso 1 1 calc R U . . .
C30 C 0.57929(11) 0.9369(3) 0.55786(13) 0.0877(10) Uani 1 1 d . . . . .
H30A H 0.604299 0.925462 0.537514 0.105 Uiso 1 1 calc R U . . .
H30B H 0.570581 1.028721 0.554069 0.105 Uiso 1 1 calc R U . . .
C31 C 0.59017(9) 0.9036(4) 0.62142(12) 0.0883(10) Uani 1 1 d . . . . .
H31A H 0.611403 0.965500 0.639156 0.106 Uiso 1 1 calc R U . . .
H31B H 0.602575 0.815823 0.624739 0.106 Uiso 1 1 calc R U . . .
C32 C 0.55185(7) 0.9077(3) 0.65490(9) 0.0564(6) Uani 1 1 d . . . . .
H32A H 0.559936 0.878612 0.695190 0.068 Uiso 1 1 calc R U . . .
H32B H 0.541405 0.997730 0.656042 0.068 Uiso 1 1 calc R U . . .


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 2.6336(3) . ?
I1 Cu1 2.6660(3) 7_566 ?
Cu1 Cu1 2.8889(4) 7_566 ?
Cu1 S1 2.3504(4) 7_556 ?
Cu1 S2 2.3246(4) . ?
S1 C1 1.8352(16) . ?
S1 C7 1.8236(16) . ?
S2 C10 1.8208(16) . ?
S2 C11 1.8317(15) . ?
C1 H1 0.9900 . ?
C1 C2 1.522(3) . ?
C1 C6 1.524(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 C3 1.515(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C4 1.511(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 C5 1.513(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.520(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C8 1.457(2) . ?
C8 C9 1.192(2) . ?
C9 C10 1.459(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11 0.9900 . ?
C11 C12 1.524(2) . ?
C11 C16 1.521(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 C13 1.527(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 C14 1.516(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 C15 1.518(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 C16 1.529(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
I2 Cu2 2.6316(3) . ?
I2 Cu3 2.6429(3) . ?
Cu2 Cu3 2.9712(5) . ?
Cu2 S3 2.3386(5) . ?
Cu2 S3 2.3386(5) 2_656 ?
Cu3 S4 2.3561(5) . ?
Cu3 S4 2.3560(5) 2_656 ?
S3 C17 1.8243(17) . ?
S3 C23 1.824(2) . ?
S4 C26 1.830(2) . ?
S4 C27 1.8266(19) . ?
C17 H17 0.9900 . ?
C17 C18 1.520(3) . ?
C17 C22 1.524(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 C19 1.529(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 C20 1.517(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 C21 1.512(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 C22 1.522(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 C24 1.455(3) . ?
C24 C25 1.182(3) . ?
C25 C26 1.445(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 H27 0.9900 . ?
C27 C28 1.516(3) . ?
C27 C32 1.521(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 C29 1.527(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 C30 1.507(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 C31 1.504(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 C32 1.523(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 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 66.063(9) . 7_566 ?
I1 Cu1 I1 113.937(8) . 7_566 ?
I1 Cu1 Cu1 56.429(7) 7_566 7_566 ?
I1 Cu1 Cu1 57.508(8) . 7_566 ?
S1 Cu1 I1 102.854(12) 7_556 . ?
S1 Cu1 I1 102.401(12) 7_556 7_566 ?
S1 Cu1 Cu1 113.640(14) 7_556 7_566 ?
S2 Cu1 I1 108.011(12) . 7_566 ?
S2 Cu1 I1 115.949(13) . . ?
S2 Cu1 Cu1 133.175(15) . 7_566 ?
S2 Cu1 S1 112.870(15) . 7_556 ?
C1 S1 Cu1 110.95(6) . 7_556 ?
C7 S1 Cu1 105.31(5) . 7_556 ?
C7 S1 C1 100.90(8) . . ?
C10 S2 Cu1 104.64(5) . . ?
C10 S2 C11 100.33(7) . . ?
C11 S2 Cu1 111.00(5) . . ?
S1 C1 H1 108.6 . . ?
C2 C1 S1 108.40(12) . . ?
C2 C1 H1 108.6 . . ?
C2 C1 C6 110.80(14) . . ?
C6 C1 S1 111.90(13) . . ?
C6 C1 H1 108.6 . . ?
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 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.64(17) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C3 C4 C5 111.13(15) . . ?
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 . . ?
C4 C5 C6 110.84(17) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C1 C6 H6A 109.1 . . ?
C1 C6 H6B 109.1 . . ?
C5 C6 C1 112.62(16) . . ?
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 113.02(11) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C9 C8 C7 176.39(17) . . ?
C8 C9 C10 178.31(18) . . ?
S2 C10 H10A 109.1 . . ?
S2 C10 H10B 109.1 . . ?
C9 C10 S2 112.29(12) . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
S2 C11 H11 108.5 . . ?
C12 C11 S2 112.10(11) . . ?
C12 C11 H11 108.5 . . ?
C16 C11 S2 106.88(11) . . ?
C16 C11 H11 108.5 . . ?
C16 C11 C12 112.26(14) . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C11 C12 C13 111.41(14) . . ?
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 111.07(15) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 C15 110.87(17) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C14 C15 C16 111.12(16) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C11 C16 C15 110.80(15) . . ?
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 68.570(11) . . ?
I2 Cu2 I2 111.788(14) . 2_656 ?
I2 Cu2 Cu3 55.894(7) . . ?
I2 Cu2 Cu3 55.895(7) 2_656 . ?
S3 Cu2 I2 111.327(11) 2_656 . ?
S3 Cu2 I2 107.351(12) . . ?
S3 Cu2 I2 107.349(12) 2_656 2_656 ?
S3 Cu2 I2 111.325(12) . 2_656 ?
S3 Cu2 Cu3 126.171(14) 2_656 . ?
S3 Cu2 Cu3 126.172(14) . . ?
S3 Cu2 S3 107.66(3) . 2_656 ?
I2 Cu3 I2 111.074(14) . 2_656 ?
I2 Cu3 Cu2 55.538(7) 2_656 . ?
I2 Cu3 Cu2 55.536(7) . . ?
S4 Cu3 I2 107.739(13) 2_656 . ?
S4 Cu3 I2 110.792(12) 2_656 2_656 ?
S4 Cu3 I2 110.791(12) . . ?
S4 Cu3 I2 107.737(13) . 2_656 ?
S4 Cu3 Cu2 125.652(15) 2_656 . ?
S4 Cu3 Cu2 125.650(15) . . ?
S4 Cu3 S4 108.70(3) 2_656 . ?
C17 S3 Cu2 104.53(6) . . ?
C17 S3 C23 102.35(9) . . ?
C23 S3 Cu2 104.49(7) . . ?
C26 S4 Cu3 104.82(7) . . ?
C27 S4 Cu3 101.62(6) . . ?
C27 S4 C26 102.32(10) . . ?
S3 C17 H17 108.6 . . ?
C18 C17 S3 107.07(12) . . ?
C18 C17 H17 108.6 . . ?
C18 C17 C22 111.06(15) . . ?
C22 C17 S3 112.75(12) . . ?
C22 C17 H17 108.6 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C17 C18 C19 110.22(16) . . ?
H18A C18 H18B 108.1 . . ?
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 111.18(18) . . ?
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 111.26(18) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C20 C21 C22 111.23(18) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C17 C22 H22A 109.7 . . ?
C17 C22 H22B 109.7 . . ?
C21 C22 C17 110.02(15) . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
S3 C23 H23A 108.9 . . ?
S3 C23 H23B 108.9 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 S3 113.19(14) . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C25 C24 C23 175.3(2) . . ?
C24 C25 C26 173.6(2) . . ?
S4 C26 H26A 109.2 . . ?
S4 C26 H26B 109.2 . . ?
C25 C26 S4 112.11(13) . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
S4 C27 H27 108.1 . . ?
C28 C27 S4 114.76(15) . . ?
C28 C27 H27 108.1 . . ?
C28 C27 C32 110.98(17) . . ?
C32 C27 S4 106.62(13) . . ?
C32 C27 H27 108.1 . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
C27 C28 C29 109.23(19) . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 C28 111.7(2) . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 C29 110.8(2) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C30 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
C30 C31 C32 112.5(3) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C27 C32 C31 110.14(19) . . ?
C27 C32 H32A 109.6 . . ?
C27 C32 H32B 109.6 . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 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 C1 C2 -59.25(12) 7_556 . . . ?
Cu1 S1 C1 C6 178.27(11) 7_556 . . . ?
Cu1 S1 C7 C8 -60.96(12) 7_556 . . . ?
Cu1 S2 C10 C9 -176.90(10) . . . . ?
Cu1 S2 C11 C12 -40.65(12) . . . . ?
Cu1 S2 C11 C16 82.76(11) . . . . ?
S1 C1 C2 C3 -71.38(17) . . . . ?
S1 C1 C6 C5 68.57(19) . . . . ?
S2 C11 C12 C13 173.77(12) . . . . ?
S2 C11 C16 C15 -177.04(14) . . . . ?
C1 S1 C7 C8 54.52(13) . . . . ?
C1 C2 C3 C4 -54.0(2) . . . . ?
C2 C1 C6 C5 -52.5(2) . . . . ?
C2 C3 C4 C5 55.9(2) . . . . ?
C3 C4 C5 C6 -56.2(2) . . . . ?
C4 C5 C6 C1 55.2(2) . . . . ?
C6 C1 C2 C3 51.8(2) . . . . ?
C7 S1 C1 C2 -170.45(11) . . . . ?
C7 S1 C1 C6 67.06(14) . . . . ?
C10 S2 C11 C12 69.55(12) . . . . ?
C10 S2 C11 C16 -167.05(12) . . . . ?
C11 S2 C10 C9 68.00(13) . . . . ?
C11 C12 C13 C14 -54.6(2) . . . . ?
C12 C11 C16 C15 -53.7(2) . . . . ?
C12 C13 C14 C15 56.9(2) . . . . ?
C13 C14 C15 C16 -57.5(2) . . . . ?
C14 C15 C16 C11 55.6(2) . . . . ?
C16 C11 C12 C13 53.44(19) . . . . ?
Cu2 S3 C17 C18 -69.02(12) . . . . ?
Cu2 S3 C17 C22 168.54(12) . . . . ?
Cu2 S3 C23 C24 -49.64(15) . . . . ?
Cu3 S4 C26 C25 -50.56(16) . . . . ?
Cu3 S4 C27 C28 160.74(14) . . . . ?
Cu3 S4 C27 C32 -75.96(15) . . . . ?
S3 C17 C18 C19 179.37(14) . . . . ?
S3 C17 C22 C21 177.77(14) . . . . ?
S4 C27 C28 C29 179.34(15) . . . . ?
S4 C27 C32 C31 177.4(2) . . . . ?
C17 S3 C23 C24 59.13(15) . . . . ?
C17 C18 C19 C20 55.8(3) . . . . ?
C18 C17 C22 C21 57.6(2) . . . . ?
C18 C19 C20 C21 -55.5(3) . . . . ?
C19 C20 C21 C22 56.1(3) . . . . ?
C20 C21 C22 C17 -56.8(2) . . . . ?
C22 C17 C18 C19 -57.1(2) . . . . ?
C23 S3 C17 C18 -177.76(13) . . . . ?
C23 S3 C17 C22 59.79(15) . . . . ?
C26 S4 C27 C28 52.54(17) . . . . ?
C26 S4 C27 C32 175.84(16) . . . . ?
C27 S4 C26 C25 55.17(17) . . . . ?
C27 C28 C29 C30 -57.9(3) . . . . ?
C28 C27 C32 C31 -56.9(3) . . . . ?
C28 C29 C30 C31 55.8(4) . . . . ?
C29 C30 C31 C32 -54.2(4) . . . . ?
C30 C31 C32 C27 54.7(4) . . . . ?
C32 C27 C28 C29 58.4(2) . . . . ?

####################################################################### 
# 
# 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_CP2D1_260K
_database_code_depnum_ccdc_archive 'CCDC 2326505'
loop_
_audit_author_name
_audit_author_address
'Carsten Strohmann'
;Technische Universitat Dortmund
Germany
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-04-03
_diffrn_radiation_xray_symbol    K-L~3~
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_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
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C16 H26 Cu I S2'
_chemical_formula_moiety         'C16 H26 Cu I S2'
_chemical_formula_weight         472.93
_chemical_melting_point          ?
_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'
_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, 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                   31.932(2)
_cell_length_b                   10.2558(7)
_cell_length_c                   23.1217(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.952(3)
_cell_angle_gamma                90
_cell_volume                     7516.5(9)
_cell_formula_units_Z            16
_cell_measurement_temperature    260.0(1)
_cell_measurement_reflns_used    9037
_cell_measurement_theta_min      2.298
_cell_measurement_theta_max      33.16
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.247
_exptl_absorpt_coefficient_mu    3.017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4152
_exptl_absorpt_correction_T_max  0.5676
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0840 before and 0.0462 after correction. The Ratio of minimum to maximum transmission is 0.7315. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.325
_shelx_estimated_absorpt_T_max   0.523
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      260.0(1)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_type              ?
_diffrn_source_target            Mo
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS with Photon 2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            67034
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_theta_min         2.835
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8597
_reflns_number_gt                8198
_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       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0158P)²+6.7333P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8597
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0177
_refine_ls_wR_factor_ref         0.0438
_refine_ls_wR_factor_gt          0.0432
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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 0.30942(2) 0.84527(2) 0.53810(2) 0.03819(3) Uani 1 1 d . . . . .
Cu1 Cu 0.26455(2) 0.62915(2) 0.52816(2) 0.03692(5) Uani 1 1 d . . . . .
S1 S 0.25596(2) -0.10274(4) 0.37819(2) 0.03093(8) Uani 1 1 d . . . . .
S2 S 0.29833(2) 0.44604(4) 0.49662(2) 0.03294(8) Uani 1 1 d . . . . .
C1 C 0.21564(6) -0.01347(17) 0.33038(8) 0.0419(4) Uani 1 1 d . . . . .
H1 H 0.211462 0.071813 0.347919 0.050 Uiso 1 1 calc R U . . .
C2 C 0.17460(6) -0.0884(2) 0.32662(9) 0.0480(4) Uani 1 1 d . . . . .
H2A H 0.168783 -0.110341 0.365669 0.058 Uiso 1 1 calc R U . . .
H2B H 0.151866 -0.033086 0.309129 0.058 Uiso 1 1 calc R U . . .
C3 C 0.17544(7) -0.2121(2) 0.29125(10) 0.0535(5) Uani 1 1 d . . . . .
H3A H 0.195299 -0.272882 0.311663 0.064 Uiso 1 1 calc R U . . .
H3B H 0.147726 -0.252212 0.287423 0.064 Uiso 1 1 calc R U . . .
C4 C 0.18785(8) -0.1865(2) 0.23161(9) 0.0604(6) Uani 1 1 d . . . . .
H4A H 0.166423 -0.133289 0.209573 0.072 Uiso 1 1 calc R U . . .
H4B H 0.189574 -0.268504 0.211140 0.072 Uiso 1 1 calc R U . . .
C5 C 0.22981(8) -0.1176(3) 0.23549(9) 0.0661(7) Uani 1 1 d . . . . .
H5A H 0.236435 -0.098112 0.196567 0.079 Uiso 1 1 calc R U . . .
H5B H 0.251714 -0.174288 0.254171 0.079 Uiso 1 1 calc R U . . .
C6 C 0.22890(8) 0.0081(2) 0.27003(10) 0.0633(6) Uani 1 1 d . . . . .
H6A H 0.209423 0.068545 0.248674 0.076 Uiso 1 1 calc R U . . .
H6B H 0.256734 0.047374 0.273990 0.076 Uiso 1 1 calc R U . . .
C7 C 0.29876(5) 0.01597(17) 0.38654(8) 0.0368(3) Uani 1 1 d . . . . .
H7A H 0.321687 -0.018193 0.413658 0.044 Uiso 1 1 calc R U . . .
H7B H 0.309249 0.027846 0.349241 0.044 Uiso 1 1 calc R U . . .
C8 C 0.28603(6) 0.14211(17) 0.40752(7) 0.0375(4) Uani 1 1 d . . . . .
C9 C 0.27359(6) 0.24335(17) 0.42391(7) 0.0375(4) Uani 1 1 d . . . . .
C10 C 0.25852(5) 0.36567(16) 0.44583(7) 0.0366(3) Uani 1 1 d . . . . .
H10A H 0.233774 0.348658 0.465195 0.044 Uiso 1 1 calc R U . . .
H10B H 0.250205 0.423528 0.413267 0.044 Uiso 1 1 calc R U . . .
C11 C 0.33662(5) 0.49159(16) 0.44732(7) 0.0339(3) Uani 1 1 d . . . . .
H11 H 0.342734 0.414458 0.424775 0.041 Uiso 1 1 calc R U . . .
C12 C 0.32013(6) 0.59865(19) 0.40503(8) 0.0404(4) Uani 1 1 d . . . . .
H12A H 0.310441 0.671421 0.426689 0.048 Uiso 1 1 calc R U . . .
H12B H 0.296244 0.565865 0.379209 0.048 Uiso 1 1 calc R U . . .
C13 C 0.35405(7) 0.6458(2) 0.36892(9) 0.0526(5) Uani 1 1 d . . . . .
H13A H 0.361041 0.576243 0.343333 0.063 Uiso 1 1 calc R U . . .
H13B H 0.343256 0.718711 0.344861 0.063 Uiso 1 1 calc R U . . .
C14 C 0.39339(8) 0.6876(2) 0.40747(11) 0.0640(6) Uani 1 1 d . . . . .
H14A H 0.387007 0.762616 0.430394 0.077 Uiso 1 1 calc R U . . .
H14B H 0.414853 0.713112 0.383379 0.077 Uiso 1 1 calc R U . . .
C15 C 0.41015(7) 0.5780(3) 0.44790(11) 0.0607(6) Uani 1 1 d . . . . .
H15A H 0.434782 0.608229 0.473006 0.073 Uiso 1 1 calc R U . . .
H15B H 0.418719 0.505644 0.425010 0.073 Uiso 1 1 calc R U . . .
C16 C 0.37676(6) 0.5316(2) 0.48525(9) 0.0465(4) Uani 1 1 d . . . . .
H16A H 0.387627 0.457975 0.508801 0.056 Uiso 1 1 calc R U . . .
H16B H 0.370477 0.601081 0.511319 0.056 Uiso 1 1 calc R U . . .
I2 I 0.56310(2) 0.54409(2) 0.72282(2) 0.04068(4) Uani 1 1 d . . . . .
Cu2 Cu 0.500000 0.40055(4) 0.750000 0.04487(8) Uani 1 2 d S T P . .
Cu3 Cu 0.500000 0.68944(4) 0.750000 0.04530(8) Uani 1 2 d S T P . .
S3 S 0.47890(2) 0.26583(5) 0.66997(2) 0.04780(11) Uani 1 1 d . . . . .
S4 S 0.47371(2) 0.82382(5) 0.67108(2) 0.05025(11) Uani 1 1 d . . . . .
C17 C 0.42182(5) 0.25158(18) 0.66857(8) 0.0401(4) Uani 1 1 d . . . . .
H17 H 0.410033 0.338959 0.672335 0.048 Uiso 1 1 calc R U . . .
C18 C 0.41386(7) 0.1717(2) 0.72135(9) 0.0536(5) Uani 1 1 d . . . . .
H18A H 0.426609 0.214479 0.756561 0.064 Uiso 1 1 calc R U . . .
H18B H 0.426679 0.086300 0.719357 0.064 Uiso 1 1 calc R U . . .
C19 C 0.36635(8) 0.1567(3) 0.72338(11) 0.0691(7) Uani 1 1 d . . . . .
H19A H 0.361583 0.101429 0.755985 0.083 Uiso 1 1 calc R U . . .
H19B H 0.354139 0.241516 0.729400 0.083 Uiso 1 1 calc R U . . .
C20 C 0.34485(8) 0.0979(3) 0.66764(12) 0.0742(7) Uani 1 1 d . . . . .
H20A H 0.354789 0.009259 0.663850 0.089 Uiso 1 1 calc R U . . .
H20B H 0.314660 0.094616 0.669282 0.089 Uiso 1 1 calc R U . . .
C21 C 0.35358(7) 0.1759(3) 0.61541(10) 0.0606(6) Uani 1 1 d . . . . .
H21A H 0.341045 0.261712 0.617218 0.073 Uiso 1 1 calc R U . . .
H21B H 0.340602 0.133248 0.580286 0.073 Uiso 1 1 calc R U . . .
C22 C 0.40067(6) 0.1900(2) 0.61251(9) 0.0481(4) Uani 1 1 d . . . . .
H22A H 0.405347 0.244251 0.579524 0.058 Uiso 1 1 calc R U . . .
H22B H 0.412934 0.105006 0.607154 0.058 Uiso 1 1 calc R U . . .
C23 C 0.48380(7) 0.3684(2) 0.60662(9) 0.0592(6) Uani 1 1 d . . . . .
H23A H 0.513482 0.381219 0.603136 0.071 Uiso 1 1 calc R U . . .
H23B H 0.471266 0.323453 0.571854 0.071 Uiso 1 1 calc R U . . .
C24 C 0.46372(7) 0.4949(3) 0.60968(8) 0.0529(5) Uani 1 1 d . . . . .
C25 C 0.44810(7) 0.5971(3) 0.61628(9) 0.0555(5) Uani 1 1 d . . . . .
C26 C 0.43306(7) 0.7259(3) 0.62878(11) 0.0632(6) Uani 1 1 d . . . . .
H26A H 0.408937 0.717805 0.650320 0.076 Uiso 1 1 calc R U . . .
H26B H 0.423790 0.770174 0.592414 0.076 Uiso 1 1 calc R U . . .
C27 C 0.51674(6) 0.8191(2) 0.62582(8) 0.0472(4) Uani 1 1 d . . . . .
H27 H 0.527557 0.729642 0.626235 0.057 Uiso 1 1 calc R U . . .
C28 C 0.50458(9) 0.8583(3) 0.56303(10) 0.0667(6) Uani 1 1 d . . . . .
H28A H 0.493443 0.946409 0.561227 0.080 Uiso 1 1 calc R U . . .
H28B H 0.482842 0.800300 0.544895 0.080 Uiso 1 1 calc R U . . .
C29 C 0.54341(10) 0.8511(3) 0.53059(11) 0.0744(7) Uani 1 1 d . . . . .
H29A H 0.553095 0.761510 0.530127 0.089 Uiso 1 1 calc R U . . .
H29B H 0.535809 0.878608 0.490560 0.089 Uiso 1 1 calc R U . . .
C30 C 0.57874(12) 0.9363(4) 0.55872(15) 0.1049(12) Uani 1 1 d . . . . .
H30A H 0.603439 0.924925 0.538588 0.126 Uiso 1 1 calc R U . . .
H30B H 0.570267 1.027050 0.555141 0.126 Uiso 1 1 calc R U . . .
C31 C 0.58961(10) 0.9032(5) 0.62127(14) 0.1058(13) Uani 1 1 d . . . . .
H31A H 0.610523 0.964621 0.638769 0.127 Uiso 1 1 calc R U . . .
H31B H 0.602097 0.816900 0.624361 0.127 Uiso 1 1 calc R U . . .
C32 C 0.55147(8) 0.9060(3) 0.65512(11) 0.0671(7) Uani 1 1 d . . . . .
H32A H 0.559701 0.876154 0.694669 0.081 Uiso 1 1 calc R U . . .
H32B H 0.541139 0.994691 0.656873 0.081 Uiso 1 1 calc R U . . .


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 2.6341(3) . ?
I1 Cu1 2.6679(3) 7_566 ?
Cu1 Cu1 2.9000(5) 7_566 ?
Cu1 S1 2.3526(5) 7_556 ?
Cu1 S2 2.3264(5) . ?
S1 C1 1.8365(17) . ?
S1 C7 1.8230(17) . ?
S2 C10 1.8203(17) . ?
S2 C11 1.8303(17) . ?
C1 H1 0.9800 . ?
C1 C2 1.513(3) . ?
C1 C6 1.523(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.512(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.503(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.508(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.518(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.457(2) . ?
C8 C9 1.190(3) . ?
C9 C10 1.456(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11 0.9800 . ?
C11 C12 1.521(2) . ?
C11 C16 1.519(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.524(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.512(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.517(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.527(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
I2 Cu2 2.6321(3) . ?
I2 Cu3 2.6426(3) . ?
Cu2 Cu3 2.9628(6) . ?
Cu2 S3 2.3421(5) . ?
Cu2 S3 2.3421(5) 2_656 ?
Cu3 S4 2.3586(6) . ?
Cu3 S4 2.3586(6) 2_656 ?
S3 C17 1.8246(18) . ?
S3 C23 1.825(2) . ?
S4 C26 1.829(2) . ?
S4 C27 1.826(2) . ?
C17 H17 0.9800 . ?
C17 C18 1.517(3) . ?
C17 C22 1.524(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.531(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.511(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.503(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.520(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.453(4) . ?
C24 C25 1.179(4) . ?
C25 C26 1.446(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9800 . ?
C27 C28 1.511(3) . ?
C27 C32 1.517(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.527(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.510(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.485(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.526(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 66.314(9) . 7_566 ?
I1 Cu1 I1 113.685(9) . 7_566 ?
I1 Cu1 Cu1 56.282(8) 7_566 7_566 ?
I1 Cu1 Cu1 57.404(9) . 7_566 ?
S1 Cu1 I1 103.039(12) 7_556 . ?
S1 Cu1 I1 102.368(13) 7_556 7_566 ?
S1 Cu1 Cu1 113.701(15) 7_556 7_566 ?
S2 Cu1 I1 108.131(13) . 7_566 ?
S2 Cu1 I1 116.019(14) . . ?
S2 Cu1 Cu1 133.215(16) . 7_566 ?
S2 Cu1 S1 112.757(16) . 7_556 ?
C1 S1 Cu1 111.00(7) . 7_556 ?
C7 S1 Cu1 105.54(6) . 7_556 ?
C7 S1 C1 101.11(9) . . ?
C10 S2 Cu1 104.70(6) . . ?
C10 S2 C11 100.42(8) . . ?
C11 S2 Cu1 111.05(6) . . ?
S1 C1 H1 108.5 . . ?
C2 C1 S1 108.71(13) . . ?
C2 C1 H1 108.5 . . ?
C2 C1 C6 110.86(16) . . ?
C6 C1 S1 111.81(14) . . ?
C6 C1 H1 108.5 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 112.67(16) . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 C2 111.92(19) . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C3 C4 C5 111.00(17) . . ?
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 . . ?
C4 C5 C6 110.8(2) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C1 C6 H6A 109.1 . . ?
C1 C6 H6B 109.1 . . ?
C5 C6 C1 112.57(18) . . ?
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 113.12(12) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C9 C8 C7 176.74(19) . . ?
C8 C9 C10 178.20(18) . . ?
S2 C10 H10A 109.1 . . ?
S2 C10 H10B 109.1 . . ?
C9 C10 S2 112.34(13) . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
S2 C11 H11 108.4 . . ?
C12 C11 S2 112.28(12) . . ?
C12 C11 H11 108.4 . . ?
C16 C11 S2 106.86(12) . . ?
C16 C11 H11 108.4 . . ?
C16 C11 C12 112.24(15) . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C11 C12 C13 111.56(16) . . ?
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 111.22(17) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C13 C14 C15 111.07(19) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C14 C15 C16 111.16(18) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C11 C16 C15 110.84(16) . . ?
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 68.346(11) . . ?
I2 Cu2 I2 111.990(15) . 2_656 ?
I2 Cu2 Cu3 55.994(8) . . ?
I2 Cu2 Cu3 55.996(8) 2_656 . ?
S3 Cu2 I2 111.293(13) 2_656 . ?
S3 Cu2 I2 107.258(14) . . ?
S3 Cu2 I2 107.257(14) 2_656 2_656 ?
S3 Cu2 I2 111.295(13) . 2_656 ?
S3 Cu2 Cu3 126.149(16) 2_656 . ?
S3 Cu2 Cu3 126.150(16) . . ?
S3 Cu2 S3 107.70(3) . 2_656 ?
I2 Cu3 I2 111.320(15) . 2_656 ?
I2 Cu3 Cu2 55.661(8) 2_656 . ?
I2 Cu3 Cu2 55.659(8) . . ?
S4 Cu3 I2 107.659(14) 2_656 . ?
S4 Cu3 I2 110.848(13) 2_656 2_656 ?
S4 Cu3 I2 110.848(13) . . ?
S4 Cu3 I2 107.659(14) . 2_656 ?
S4 Cu3 Cu2 125.756(16) 2_656 . ?
S4 Cu3 Cu2 125.756(16) . . ?
S4 Cu3 S4 108.49(3) 2_656 . ?
C17 S3 Cu2 104.63(6) . . ?
C17 S3 C23 102.38(10) . . ?
C23 S3 Cu2 104.46(7) . . ?
C26 S4 Cu3 104.83(8) . . ?
C27 S4 Cu3 101.88(7) . . ?
C27 S4 C26 102.33(11) . . ?
S3 C17 H17 108.6 . . ?
C18 C17 S3 107.06(13) . . ?
C18 C17 H17 108.6 . . ?
C18 C17 C22 111.12(16) . . ?
C22 C17 S3 112.78(13) . . ?
C22 C17 H17 108.6 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
C17 C18 C19 109.99(18) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 C18 111.3(2) . . ?
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 111.3(2) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C20 C21 C22 111.5(2) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C17 C22 H22A 109.7 . . ?
C17 C22 H22B 109.7 . . ?
C21 C22 C17 109.95(17) . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
S3 C23 H23A 108.9 . . ?
S3 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 S3 113.22(15) . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C25 C24 C23 175.4(2) . . ?
C24 C25 C26 173.7(2) . . ?
S4 C26 H26A 109.2 . . ?
S4 C26 H26B 109.2 . . ?
C25 C26 S4 112.15(15) . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
S4 C27 H27 107.9 . . ?
C28 C27 S4 114.83(16) . . ?
C28 C27 H27 107.9 . . ?
C28 C27 C32 111.21(19) . . ?
C32 C27 S4 106.77(15) . . ?
C32 C27 H27 107.9 . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
C27 C28 C29 109.2(2) . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 C28 111.7(2) . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 C29 111.2(3) . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C30 C31 C32 112.9(3) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C27 C32 C31 110.2(2) . . ?
C27 C32 H32A 109.6 . . ?
C27 C32 H32B 109.6 . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 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 C1 C2 -58.93(13) 7_556 . . . ?
Cu1 S1 C1 C6 178.35(13) 7_556 . . . ?
Cu1 S1 C7 C8 -61.01(13) 7_556 . . . ?
Cu1 S2 C10 C9 -176.71(11) . . . . ?
Cu1 S2 C11 C12 -40.69(13) . . . . ?
Cu1 S2 C11 C16 82.78(12) . . . . ?
S1 C1 C2 C3 -71.76(19) . . . . ?
S1 C1 C6 C5 69.1(2) . . . . ?
S2 C11 C12 C13 173.71(13) . . . . ?
S2 C11 C16 C15 -177.20(15) . . . . ?
C1 S1 C7 C8 54.69(14) . . . . ?
C1 C2 C3 C4 -54.0(2) . . . . ?
C2 C1 C6 C5 -52.4(2) . . . . ?
C2 C3 C4 C5 55.9(3) . . . . ?
C3 C4 C5 C6 -56.2(3) . . . . ?
C4 C5 C6 C1 55.1(3) . . . . ?
C6 C1 C2 C3 51.5(2) . . . . ?
C7 S1 C1 C2 -170.52(12) . . . . ?
C7 S1 C1 C6 66.76(15) . . . . ?
C10 S2 C11 C12 69.63(13) . . . . ?
C10 S2 C11 C16 -166.90(13) . . . . ?
C11 S2 C10 C9 68.09(14) . . . . ?
C11 C12 C13 C14 -54.3(2) . . . . ?
C12 C11 C16 C15 -53.7(2) . . . . ?
C12 C13 C14 C15 56.4(2) . . . . ?
C13 C14 C15 C16 -57.2(3) . . . . ?
C14 C15 C16 C11 55.4(3) . . . . ?
C16 C11 C12 C13 53.3(2) . . . . ?
Cu2 S3 C17 C18 -69.04(13) . . . . ?
Cu2 S3 C17 C22 168.44(13) . . . . ?
Cu2 S3 C23 C24 -49.56(16) . . . . ?
Cu3 S4 C26 C25 -50.36(18) . . . . ?
Cu3 S4 C27 C28 160.71(16) . . . . ?
Cu3 S4 C27 C32 -75.53(17) . . . . ?
S3 C17 C18 C19 179.45(16) . . . . ?
S3 C17 C22 C21 177.58(16) . . . . ?
S4 C27 C28 C29 179.51(17) . . . . ?
S4 C27 C32 C31 177.7(2) . . . . ?
C17 S3 C23 C24 59.33(17) . . . . ?
C17 C18 C19 C20 55.8(3) . . . . ?
C18 C17 C22 C21 57.4(2) . . . . ?
C18 C19 C20 C21 -55.5(3) . . . . ?
C19 C20 C21 C22 56.1(3) . . . . ?
C20 C21 C22 C17 -56.6(3) . . . . ?
C22 C17 C18 C19 -57.0(2) . . . . ?
C23 S3 C17 C18 -177.79(14) . . . . ?
C23 S3 C17 C22 59.69(16) . . . . ?
C26 S4 C27 C28 52.43(19) . . . . ?
C26 S4 C27 C32 176.19(17) . . . . ?
C27 S4 C26 C25 55.65(19) . . . . ?
C27 C28 C29 C30 -57.4(3) . . . . ?
C28 C27 C32 C31 -56.4(3) . . . . ?
C28 C29 C30 C31 55.3(4) . . . . ?
C29 C30 C31 C32 -53.6(5) . . . . ?
C30 C31 C32 C27 54.1(4) . . . . ?
C32 C27 C28 C29 58.1(3) . . . . ?

####################################################################### 
# 
# 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_CP1_100K
_database_code_depnum_ccdc_archive 'CCDC 2326781'
loop_
_audit_author_name
_audit_author_address
'Marek Kubicki'
;ICMUB, Dijon, France
France
;
_audit_update_record             
;
2024-04-08 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-04-02
_diffrn_radiation_xray_symbol    K-L~3~
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C32B-C27 = C32B-C31B = C31B-C30B = C30B-C29B = C29B-C28B = C28B-C27 = C32A-
 C27 = C32A-C31A = C31A-C30A = C30A-C29A = C29A-C28A = C22A-C17A = C22B-C17B =
 C22B-C21B = C22A-C21A = C21B-C20B = C20B-C19B = C21A-C20A = C20A-C19A = C19B-
 C18B = C18B-C17B = C18A-C17A = C64A-C59A = C64B-C59B = C64B-C63B = C64A-C63A =
 C63A-C62A = C63B-C62B = C62B-C61B = C62A-C61A = C61A-C60A = C61B-C60B = C60A-
 C59A = C60B-C59B = C2A-C1A = C2B-C1B = C3A-C2A = C3B-C2B = C4B-C3B = C4A-C3A =
 C5A-C4A = C5B-C4B = C6B-C5B = C6A-C5A = C6A-C1A = C6B-C1B
 1.5 with sigma of 0.05
 C50A-C49A = C50B-C49B = C51B-C50B = C51A-C50A = C52A-C51A = C52B-C51B = C53B-
 C52B = C53A-C52A = C54B-C53B = C54A-C53A = C54A-C49A = C54B-C49B
 1.5 with sigma of 0.05
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18C)=Sof(H18D)=Sof(C19B)=Sof(H19C)=
 Sof(H19D)=Sof(C20B)=Sof(H20C)=Sof(H20D)=Sof(C21B)=Sof(H21C)=Sof(H21D)=
 Sof(C22B)=Sof(H22C)=Sof(H22D)=1-FVAR(1)
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=Sof(H19A)=
 Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=Sof(H21B)=
 Sof(C22A)=Sof(H22A)=Sof(H22B)=FVAR(1)
 Sof(H27A)=Sof(C28B)=Sof(H28C)=Sof(H28D)=Sof(C29B)=Sof(H29C)=Sof(H29D)=
 Sof(C30B)=Sof(H30C)=Sof(H30D)=Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(C32B)=
 Sof(H32C)=Sof(H32D)=1-FVAR(2)
 Sof(H27)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(C29A)=Sof(H29A)=Sof(H29B)=
 Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=
 Sof(H32A)=Sof(H32B)=FVAR(2)
 Sof(C59B)=Sof(H59B)=Sof(C60B)=Sof(H60C)=Sof(H60D)=Sof(C61B)=Sof(H61C)=
 Sof(H61D)=Sof(C62B)=Sof(H62C)=Sof(H62D)=Sof(C63B)=Sof(H63C)=Sof(H63D)=
 Sof(C64B)=Sof(H64C)=Sof(H64D)=1-FVAR(3)
 Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(C61A)=Sof(H61A)=
 Sof(H61B)=Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(C63A)=Sof(H63A)=Sof(H63B)=
 Sof(C64A)=Sof(H64A)=Sof(H64B)=FVAR(3)
 Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=
 Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(C6B)=Sof(H6BA)=
 Sof(H6BB)=1-FVAR(4)
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=
 Sof(H6AB)=FVAR(4)
 Sof(C49B)=Sof(H49B)=Sof(C50B)=Sof(H50C)=Sof(H50D)=Sof(C51B)=Sof(H51C)=
 Sof(H51D)=Sof(C52B)=Sof(H52C)=Sof(H52D)=Sof(C53B)=Sof(H53C)=Sof(H53D)=
 Sof(C54B)=Sof(H54C)=Sof(H54D)=1-FVAR(5)
 Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50A)=Sof(H50B)=Sof(C51A)=Sof(H51A)=
 Sof(H51B)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(C53A)=Sof(H53A)=Sof(H53B)=
 Sof(C54A)=Sof(H54A)=Sof(H54B)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C1A(H1A), C1B(H1B), C11(H11), C17A(H17A), C17B(H17B), C27(H27), C27(H27A),
 C33(H33), C43(H43), C49A(H49A), C49B(H49B), C59A(H59A), C59B(H59B)
5.b Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C2B(H2BA,H2BB), 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(H7A,H7B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C18A(H18A,H18B), C18B(H18C,
 H18D), C19A(H19A,H19B), C19B(H19C,H19D), C20A(H20A,H20B), C20B(H20C,H20D),
 C21A(H21A,H21B), C21B(H21C,H21D), C22A(H22A,H22B), C22B(H22C,H22D), C23(H23A,
 H23B), C26(H26A,H26B), C28A(H28A,H28B), C28B(H28C,H28D), C29A(H29A,H29B),
 C29B(H29C,H29D), C30A(H30A,H30B), C30B(H30C,H30D), C31A(H31A,H31B), C31B(H31C,
 H31D), C32A(H32A,H32B), C32B(H32C,H32D), C34(H34A,H34B), C35(H35A,H35B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C42(H42A,H42B),
  C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,
 H48B), C50A(H50A,H50B), C50B(H50C,H50D), C51A(H51A,H51B), C51B(H51C,H51D),
 C52A(H52A,H52B), C52B(H52C,H52D), C53A(H53A,H53B), C53B(H53C,H53D), C54A(H54A,
 H54B), C54B(H54C,H54D), C55(H55A,H55B), C58(H58A,H58B), C60A(H60A,H60B),
 C60B(H60C,H60D), C61A(H61A,H61B), C61B(H61C,H61D), C62A(H62A,H62B), C62B(H62C,
 H62D), C63A(H63A,H63B), C63B(H63C,H63D), C64A(H64A,H64B), C64B(H64C,H64D)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C64 H104 Cu8 I8 S8'
_chemical_formula_moiety         'C64 H104 Cu8 I8 S8'
_chemical_formula_weight         2653.47
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -y, -z'

_cell_length_a                   11.7692(4)
_cell_length_b                   18.6908(5)
_cell_length_c                   20.6753(6)
_cell_angle_alpha                97.2090(10)
_cell_angle_beta                 104.8990(10)
_cell_angle_gamma                103.0370(10)
_cell_volume                     4199.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    9225
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      35.69
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    5.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4881
_exptl_absorpt_correction_T_max  0.5658
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0643 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.8627.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.471
_shelx_estimated_absorpt_T_max   0.671
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_type              ?
_diffrn_source_target            Mo
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            240995
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_theta_min         2.167
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19283
_reflns_number_gt                17366
_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       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0113P)²+18.7614P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         19283
_refine_ls_number_parameters     914
_refine_ls_number_restraints     736
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0601
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.514
_refine_diff_density_min         -2.881
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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 0.34927(2) -0.15523(2) -0.28612(2) 0.02573(5) Uani 1 1 d . . . . .
I2 I 0.22851(2) 0.05781(2) -0.29333(2) 0.03048(5) Uani 1 1 d . . . . .
I3 I 0.51702(2) 0.04289(2) -0.11432(2) 0.03407(6) Uani 1 1 d . . . . .
I4 I 0.58592(2) 0.04269(2) -0.32100(2) 0.03237(5) Uani 1 1 d . . . . .
I5 I 0.75872(2) 0.35204(2) 0.21241(2) 0.03101(5) Uani 1 1 d . . . . .
I6 I 0.66827(3) 0.56364(2) 0.18259(2) 0.04348(7) Uani 1 1 d . . . . .
I7 I 0.92006(2) 0.54606(2) 0.38500(2) 0.03374(6) Uani 1 1 d . . . . .
I8 I 1.04570(3) 0.54463(2) 0.19955(2) 0.05522(10) Uani 1 1 d . . . . .
Cu1 Cu 0.32274(4) -0.03176(3) -0.21255(2) 0.02854(9) Uani 1 1 d . . . . .
Cu2 Cu 0.35429(4) -0.02931(2) -0.33659(2) 0.02876(9) Uani 1 1 d . . . . .
Cu3 Cu 0.53646(4) -0.03660(3) -0.22289(2) 0.03106(10) Uani 1 1 d . . . . .
Cu4 Cu 0.47127(4) 0.09129(3) -0.23874(3) 0.03440(10) Uani 1 1 d . . . . .
Cu5 Cu 0.73347(4) 0.47791(3) 0.27761(2) 0.03043(10) Uani 1 1 d . . . . .
Cu6 Cu 0.81108(5) 0.47524(3) 0.16038(2) 0.04044(13) Uani 1 1 d . . . . .
Cu7 Cu 0.95447(5) 0.46564(3) 0.28270(3) 0.03780(11) Uani 1 1 d . . . . .
Cu8 Cu 0.89360(5) 0.59529(3) 0.26039(2) 0.03794(12) Uani 1 1 d . . . . .
S1 S 0.15437(8) -0.07316(5) -0.17766(5) 0.03098(19) Uani 1 1 d . . . . .
S2 S -0.28383(8) -0.06839(5) -0.19394(5) 0.02837(18) Uani 1 1 d . . . . .
S3 S 0.54288(11) 0.21563(6) -0.18672(6) 0.0450(3) Uani 1 1 d . . . . .
S4 S 0.74606(11) 0.42494(6) 0.04523(5) 0.0417(2) Uani 1 1 d . . . . .
S5 S 0.55476(9) 0.45226(5) 0.30560(5) 0.03236(19) Uani 1 1 d . . . . .
S6 S 0.12096(10) 0.42344(7) 0.32581(7) 0.0487(3) Uani 1 1 d . . . . .
S7 S 0.97941(10) 0.71906(5) 0.31152(5) 0.0362(2) Uani 1 1 d . . . . .
S8 S 1.23923(9) 0.92114(6) 0.55203(5) 0.0346(2) Uani 1 1 d . . . . .
C1A C 0.1701(5) -0.1531(3) -0.1347(3) 0.0293(12) Uani 0.692(7) 1 d D . P A 1
H1A H 0.168527 -0.196573 -0.168782 0.035 Uiso 0.692(7) 1 calc R U P A 1
C1B C 0.1910(11) -0.1126(7) -0.0994(6) 0.028(3) Uiso 0.308(7) 1 d D . P A 2
H1B H 0.249993 -0.071506 -0.062286 0.034 Uiso 0.308(7) 1 calc R U P A 2
C2A C 0.0632(5) -0.1753(4) -0.1051(4) 0.0413(16) Uani 0.692(7) 1 d D . P A 1
H2AA H -0.014218 -0.193304 -0.142754 0.050 Uiso 0.692(7) 1 calc R U P A 1
H2AB H 0.058797 -0.131013 -0.075186 0.050 Uiso 0.692(7) 1 calc R U P A 1
C2B C 0.0794(12) -0.1404(8) -0.0762(7) 0.033(3) Uiso 0.308(7) 1 d D . P A 2
H2BA H 0.016215 -0.178279 -0.113488 0.039 Uiso 0.308(7) 1 calc R U P A 2
H2BB H 0.045271 -0.098077 -0.065575 0.039 Uiso 0.308(7) 1 calc R U P A 2
C3A C 0.0792(6) -0.2372(4) -0.0641(3) 0.0491(18) Uani 0.692(7) 1 d D . P A 1
H3AA H 0.012743 -0.247964 -0.042594 0.059 Uiso 0.692(7) 1 calc R U P A 1
H3AB H 0.073148 -0.283509 -0.095321 0.059 Uiso 0.692(7) 1 calc R U P A 1
C3B C 0.1122(14) -0.1751(8) -0.0126(7) 0.044(4) Uiso 0.308(7) 1 d D . P A 2
H3BA H 0.167773 -0.135567 0.026182 0.053 Uiso 0.308(7) 1 calc R U P A 2
H3BB H 0.036995 -0.195626 -0.000387 0.053 Uiso 0.308(7) 1 calc R U P A 2
C4A C 0.2022(8) -0.2144(5) -0.0089(4) 0.047(2) Uani 0.692(7) 1 d D . P A 1
H4AA H 0.211548 -0.256366 0.015040 0.056 Uiso 0.692(7) 1 calc R U P A 1
H4AB H 0.205218 -0.171074 0.025070 0.056 Uiso 0.692(7) 1 calc R U P A 1
C4B C 0.1715(18) -0.2354(11) -0.0235(11) 0.043(5) Uiso 0.308(7) 1 d D . P A 2
H4BA H 0.113257 -0.277578 -0.058836 0.052 Uiso 0.308(7) 1 calc R U P A 2
H4BB H 0.195429 -0.254100 0.019397 0.052 Uiso 0.308(7) 1 calc R U P A 2
C5A C 0.3076(10) -0.1934(6) -0.0402(5) 0.037(2) Uani 0.692(7) 1 d D . P A 1
H5AA H 0.386452 -0.177208 -0.003641 0.045 Uiso 0.692(7) 1 calc R U P A 1
H5AB H 0.308319 -0.237680 -0.071738 0.045 Uiso 0.692(7) 1 calc R U P A 1
C5B C 0.281(2) -0.2071(14) -0.0453(13) 0.033(6) Uiso 0.308(7) 1 d D . P A 2
H5BA H 0.317421 -0.248946 -0.054256 0.039 Uiso 0.308(7) 1 calc R U P A 2
H5BB H 0.342515 -0.168743 -0.007560 0.039 Uiso 0.308(7) 1 calc R U P A 2
C6A C 0.2921(5) -0.1303(3) -0.0790(3) 0.0328(13) Uani 0.692(7) 1 d D . P A 1
H6AA H 0.296549 -0.085040 -0.046867 0.039 Uiso 0.692(7) 1 calc R U P A 1
H6AB H 0.359297 -0.117789 -0.099782 0.039 Uiso 0.692(7) 1 calc R U P A 1
C6B C 0.2538(12) -0.1724(8) -0.1106(7) 0.034(3) Uiso 0.308(7) 1 d D . P A 2
H6BA H 0.331027 -0.150625 -0.120345 0.040 Uiso 0.308(7) 1 calc R U P A 2
H6BB H 0.201130 -0.211776 -0.150197 0.040 Uiso 0.308(7) 1 calc R U P A 2
C7 C 0.0516(4) -0.1312(3) -0.2581(3) 0.0519(13) Uani 1 1 d . . . . .
H7A H 0.063767 -0.105813 -0.296017 0.062 Uiso 1 1 calc R U . . .
H7B H 0.072579 -0.179430 -0.265215 0.062 Uiso 1 1 calc R U . . .
C8 C -0.0766(4) -0.1461(3) -0.2601(3) 0.0465(11) Uani 1 1 d . . . . .
C9 C -0.1794(4) -0.1512(2) -0.2624(2) 0.0415(10) Uani 1 1 d . . . . .
C10 C -0.3009(3) -0.1466(2) -0.2610(2) 0.0372(9) Uani 1 1 d . . . . .
H10A H -0.346267 -0.193714 -0.251781 0.045 Uiso 1 1 calc R U . . .
H10B H -0.347092 -0.138765 -0.305589 0.045 Uiso 1 1 calc R U . . .
C11 C -0.2590(4) -0.1130(2) -0.1198(2) 0.0365(9) Uani 1 1 d . . . . .
H11 H -0.204053 -0.145755 -0.124741 0.044 Uiso 1 1 calc R U . . .
C12 C -0.3776(4) -0.1620(3) -0.1141(3) 0.0478(11) Uani 1 1 d . . . . .
H12A H -0.416339 -0.201914 -0.155419 0.057 Uiso 1 1 calc R U . . .
H12B H -0.434986 -0.131253 -0.110805 0.057 Uiso 1 1 calc R U . . .
C13 C -0.3506(6) -0.1972(4) -0.0507(4) 0.085(2) Uani 1 1 d . . . . .
H13A H -0.428115 -0.226791 -0.045968 0.103 Uiso 1 1 calc R U . . .
H13B H -0.299507 -0.231678 -0.056217 0.103 Uiso 1 1 calc R U . . .
C14 C -0.2857(6) -0.1385(5) 0.0122(3) 0.098(3) Uani 1 1 d . . . . .
H14A H -0.265991 -0.163091 0.051825 0.117 Uiso 1 1 calc R U . . .
H14B H -0.340620 -0.107565 0.020253 0.117 Uiso 1 1 calc R U . . .
C15 C -0.1681(5) -0.0878(4) 0.0071(3) 0.0762(19) Uani 1 1 d . . . . .
H15A H -0.108917 -0.117500 0.004655 0.091 Uiso 1 1 calc R U . . .
H15B H -0.131476 -0.047873 0.048449 0.091 Uiso 1 1 calc R U . . .
C16 C -0.1934(4) -0.0524(3) -0.0563(2) 0.0502(12) Uani 1 1 d . . . . .
H16A H -0.244418 -0.017749 -0.051405 0.060 Uiso 1 1 calc R U . . .
H16B H -0.115440 -0.023203 -0.060895 0.060 Uiso 1 1 calc R U . . .
C17A C 0.5095(5) 0.2845(3) -0.2418(3) 0.0330(13) Uani 0.658(6) 1 d D . P B 1
H17A H 0.505867 0.330269 -0.212451 0.040 Uiso 0.658(6) 1 calc R U P B 1
C17B C 0.5680(12) 0.2633(7) -0.2586(6) 0.038(3) Uiso 0.342(6) 1 d D . P B 2
H17B H 0.639570 0.251729 -0.270913 0.046 Uiso 0.342(6) 1 calc R U P B 2
C18A C 0.3907(6) 0.2563(3) -0.2999(3) 0.0356(14) Uani 0.658(6) 1 d D . P B 1
H18A H 0.321115 0.245728 -0.280746 0.043 Uiso 0.658(6) 1 calc R U P B 1
H18B H 0.390516 0.208983 -0.327493 0.043 Uiso 0.658(6) 1 calc R U P B 1
C18B C 0.4573(12) 0.2357(7) -0.3199(6) 0.041(3) Uiso 0.342(6) 1 d D . P B 2
H18C H 0.383822 0.240432 -0.306714 0.049 Uiso 0.342(6) 1 calc R U P B 2
H18D H 0.446139 0.182152 -0.338053 0.049 Uiso 0.342(6) 1 calc R U P B 2
C19A C 0.3749(6) 0.3138(4) -0.3457(4) 0.0419(16) Uani 0.658(6) 1 d D . P B 1
H19A H 0.300463 0.292194 -0.384883 0.050 Uiso 0.658(6) 1 calc R U P B 1
H19B H 0.363991 0.358636 -0.319606 0.050 Uiso 0.658(6) 1 calc R U P B 1
C19B C 0.4727(14) 0.2816(8) -0.3751(7) 0.051(4) Uiso 0.342(6) 1 d D . P B 2
H19C H 0.540167 0.271954 -0.392201 0.062 Uiso 0.342(6) 1 calc R U P B 2
H19D H 0.396921 0.265957 -0.413925 0.062 Uiso 0.342(6) 1 calc R U P B 2
C20A C 0.4832(7) 0.3367(4) -0.3718(4) 0.0452(17) Uani 0.658(6) 1 d D . P B 1
H20A H 0.472369 0.376517 -0.398336 0.054 Uiso 0.658(6) 1 calc R U P B 1
H20B H 0.487750 0.293240 -0.402807 0.054 Uiso 0.658(6) 1 calc R U P B 1
C20B C 0.5005(16) 0.3650(10) -0.3464(9) 0.052(4) Uiso 0.342(6) 1 d D . P B 2
H20C H 0.514710 0.393486 -0.382138 0.063 Uiso 0.342(6) 1 calc R U P B 2
H20D H 0.428347 0.374939 -0.334645 0.063 Uiso 0.342(6) 1 calc R U P B 2
C21A C 0.6024(7) 0.3653(4) -0.3138(4) 0.0449(17) Uani 0.658(6) 1 d D . P B 1
H21A H 0.601731 0.411787 -0.285224 0.054 Uiso 0.658(6) 1 calc R U P B 1
H21B H 0.671913 0.377163 -0.332847 0.054 Uiso 0.658(6) 1 calc R U P B 1
C21B C 0.6078(17) 0.3923(11) -0.2852(10) 0.064(5) Uiso 0.342(6) 1 d D . P B 2
H21C H 0.615927 0.445345 -0.266841 0.076 Uiso 0.342(6) 1 calc R U P B 2
H21D H 0.682204 0.390065 -0.298479 0.076 Uiso 0.342(6) 1 calc R U P B 2
C22A C 0.6185(6) 0.3055(4) -0.2693(4) 0.0405(15) Uani 0.658(6) 1 d D . P B 1
H22A H 0.625674 0.260411 -0.296942 0.049 Uiso 0.658(6) 1 calc R U P B 1
H22B H 0.694435 0.325377 -0.230785 0.049 Uiso 0.658(6) 1 calc R U P B 1
C22B C 0.5991(13) 0.3473(7) -0.2300(7) 0.046(3) Uiso 0.342(6) 1 d D . P B 2
H22C H 0.535338 0.357706 -0.209941 0.056 Uiso 0.342(6) 1 calc R U P B 2
H22D H 0.677886 0.362711 -0.193388 0.056 Uiso 0.342(6) 1 calc R U P B 2
C23 C 0.4284(4) 0.2281(3) -0.1447(3) 0.0521(12) Uani 1 1 d . . . . .
H23A H 0.361652 0.241313 -0.176779 0.062 Uiso 1 1 calc R U . . .
H23B H 0.393085 0.180189 -0.132428 0.062 Uiso 1 1 calc R U . . .
C24 C 0.4790(4) 0.2861(2) -0.0834(2) 0.0437(10) Uani 1 1 d . . . . .
C25 C 0.5246(5) 0.3311(3) -0.0328(2) 0.0477(11) Uani 1 1 d . . . . .
C26 C 0.5841(5) 0.3833(3) 0.0318(2) 0.0634(16) Uani 1 1 d . . . . .
H26A H 0.574512 0.356790 0.069428 0.076 Uiso 1 1 calc R U . . .
H26B H 0.542679 0.423786 0.033665 0.076 Uiso 1 1 calc R U . . .
C27 C 0.7386(5) 0.4983(3) -0.0040(2) 0.0479(11) Uani 1 1 d D . . . .
H27 H 0.669329 0.518012 0.002651 0.058 Uiso 0.692(6) 1 calc R U P C 1
H27A H 0.672750 0.472882 -0.047311 0.058 Uiso 0.308(6) 1 calc R U P C 2
C28A C 0.7126(6) 0.4741(4) -0.0758(3) 0.0463(17) Uani 0.692(6) 1 d D . P C 1
H28A H 0.634129 0.434747 -0.093353 0.056 Uiso 0.692(6) 1 calc R U P C 1
H28B H 0.777389 0.452158 -0.084914 0.056 Uiso 0.692(6) 1 calc R U P C 1
C28B C 0.8553(14) 0.5143(9) -0.0263(8) 0.047(4) Uiso 0.308(6) 1 d D . P C 2
H28C H 0.926303 0.531843 0.015277 0.056 Uiso 0.308(6) 1 calc R U P C 2
H28D H 0.860872 0.466571 -0.050295 0.056 Uiso 0.308(6) 1 calc R U P C 2
C29A C 0.7052(8) 0.5379(5) -0.1126(4) 0.067(2) Uani 0.692(6) 1 d D . P C 1
H29A H 0.694342 0.520133 -0.161544 0.080 Uiso 0.692(6) 1 calc R U P C 1
H29B H 0.632570 0.554666 -0.109174 0.080 Uiso 0.692(6) 1 calc R U P C 1
C29B C 0.8666(15) 0.5715(9) -0.0723(8) 0.046(4) Uiso 0.308(6) 1 d D . P C 2
H29C H 0.951238 0.585748 -0.075109 0.055 Uiso 0.308(6) 1 calc R U P C 2
H29D H 0.811170 0.549321 -0.118887 0.055 Uiso 0.308(6) 1 calc R U P C 2
C30A C 0.8141(8) 0.6020(5) -0.0854(3) 0.059(2) Uani 0.692(6) 1 d D . P C 1
H30A H 0.801289 0.643821 -0.108956 0.070 Uiso 0.692(6) 1 calc R U P C 1
H30B H 0.885259 0.587577 -0.094548 0.070 Uiso 0.692(6) 1 calc R U P C 1
C30B C 0.8339(15) 0.6408(10) -0.0439(10) 0.051(4) Uiso 0.308(6) 1 d D . P C 2
H30C H 0.895402 0.665763 0.000448 0.062 Uiso 0.308(6) 1 calc R U P C 2
H30D H 0.837081 0.676243 -0.075522 0.062 Uiso 0.308(6) 1 calc R U P C 2
C31A C 0.8411(12) 0.6284(4) -0.0077(4) 0.090(4) Uani 0.692(6) 1 d D . P C 1
H31A H 0.917556 0.669404 0.010134 0.108 Uiso 0.692(6) 1 calc R U P C 1
H31B H 0.773800 0.647605 0.001510 0.108 Uiso 0.692(6) 1 calc R U P C 1
C31B C 0.7100(17) 0.6228(11) -0.0339(10) 0.064(5) Uiso 0.308(6) 1 d D . P C 2
H31C H 0.647087 0.599719 -0.078135 0.077 Uiso 0.308(6) 1 calc R U P C 2
H31D H 0.692775 0.669159 -0.014947 0.077 Uiso 0.308(6) 1 calc R U P C 2
C32A C 0.8536(9) 0.5623(4) 0.0277(3) 0.072(3) Uani 0.692(6) 1 d D . P C 1
H32A H 0.925586 0.546112 0.022047 0.087 Uiso 0.692(6) 1 calc R U P C 1
H32B H 0.865231 0.577388 0.077066 0.087 Uiso 0.692(6) 1 calc R U P C 1
C32B C 0.7072(14) 0.5677(8) 0.0162(7) 0.043(3) Uiso 0.308(6) 1 d D . P C 2
H32C H 0.764543 0.593926 0.061357 0.052 Uiso 0.308(6) 1 calc R U P C 2
H32D H 0.624267 0.554280 0.021572 0.052 Uiso 0.308(6) 1 calc R U P C 2
C33 C 0.5622(4) 0.4078(2) 0.3797(2) 0.0327(8) Uani 1 1 d . . . . .
H33 H 0.476954 0.381187 0.377252 0.039 Uiso 1 1 calc R U . . .
C34 C 0.6126(4) 0.4686(2) 0.4437(2) 0.0385(9) Uani 1 1 d . . . . .
H34A H 0.560538 0.503593 0.441663 0.046 Uiso 1 1 calc R U . . .
H34B H 0.696028 0.497283 0.446558 0.046 Uiso 1 1 calc R U . . .
C35 C 0.6158(4) 0.4333(3) 0.5068(2) 0.0439(10) Uani 1 1 d . . . . .
H35A H 0.652295 0.473090 0.548247 0.053 Uiso 1 1 calc R U . . .
H35B H 0.531287 0.408818 0.505723 0.053 Uiso 1 1 calc R U . . .
C36 C 0.6883(5) 0.3765(3) 0.5102(3) 0.0614(14) Uani 1 1 d . . . . .
H36A H 0.684981 0.353191 0.550393 0.074 Uiso 1 1 calc R U . . .
H36B H 0.774752 0.401696 0.515827 0.074 Uiso 1 1 calc R U . . .
C37 C 0.6388(7) 0.3167(3) 0.4465(3) 0.0719(18) Uani 1 1 d . . . . .
H37A H 0.555315 0.287959 0.443471 0.086 Uiso 1 1 calc R U . . .
H37B H 0.690729 0.281534 0.448771 0.086 Uiso 1 1 calc R U . . .
C38 C 0.6355(5) 0.3510(3) 0.3821(3) 0.0524(12) Uani 1 1 d . . . . .
H38A H 0.719704 0.375428 0.382631 0.063 Uiso 1 1 calc R U . . .
H38B H 0.598220 0.310909 0.340807 0.063 Uiso 1 1 calc R U . . .
C39 C 0.4561(4) 0.3741(3) 0.2384(2) 0.0439(10) Uani 1 1 d . . . . .
H39A H 0.455163 0.386963 0.193282 0.053 Uiso 1 1 calc R U . . .
H39B H 0.488036 0.329625 0.242008 0.053 Uiso 1 1 calc R U . . .
C40 C 0.3323(4) 0.3568(3) 0.2441(2) 0.0481(11) Uani 1 1 d . . . . .
C41 C 0.2335(4) 0.3493(3) 0.2508(3) 0.0526(12) Uani 1 1 d . . . . .
C42 C 0.1128(4) 0.3471(3) 0.2583(3) 0.0640(16) Uani 1 1 d . . . . .
H42A H 0.077922 0.298435 0.269401 0.077 Uiso 1 1 calc R U . . .
H42B H 0.058118 0.351302 0.214537 0.077 Uiso 1 1 calc R U . . .
C43 C 0.1020(4) 0.3778(2) 0.3962(3) 0.0497(12) Uani 1 1 d . . . . .
H43 H 0.111021 0.418423 0.435031 0.060 Uiso 1 1 calc R U . . .
C44 C 0.2038(5) 0.3410(3) 0.4201(4) 0.0736(18) Uani 1 1 d . . . . .
H44A H 0.199846 0.300574 0.383031 0.088 Uiso 1 1 calc R U . . .
H44B H 0.283840 0.378430 0.431340 0.088 Uiso 1 1 calc R U . . .
C45 C 0.1917(6) 0.3087(3) 0.4825(4) 0.087(2) Uani 1 1 d . . . . .
H45A H 0.204615 0.350035 0.520883 0.105 Uiso 1 1 calc R U . . .
H45B H 0.255774 0.282447 0.495969 0.105 Uiso 1 1 calc R U . . .
C46 C 0.0661(6) 0.2538(3) 0.4694(4) 0.088(2) Uani 1 1 d . . . . .
H46A H 0.056674 0.209601 0.434645 0.105 Uiso 1 1 calc R U . . .
H46B H 0.060135 0.236464 0.511981 0.105 Uiso 1 1 calc R U . . .
C47 C -0.0353(5) 0.2902(3) 0.4448(3) 0.0605(14) Uani 1 1 d . . . . .
H47A H -0.032675 0.329980 0.481966 0.073 Uiso 1 1 calc R U . . .
H47B H -0.115047 0.252301 0.432961 0.073 Uiso 1 1 calc R U . . .
C48 C -0.0239(4) 0.3238(2) 0.3826(2) 0.0468(11) Uani 1 1 d . . . . .
H48A H -0.087215 0.350913 0.370350 0.056 Uiso 1 1 calc R U . . .
H48B H -0.038159 0.283144 0.343461 0.056 Uiso 1 1 calc R U . . .
C49A C 0.9777(6) 0.7774(3) 0.2451(3) 0.0439(14) Uani 0.816(7) 1 d D . P D 1
H49A H 0.891632 0.780352 0.228113 0.053 Uiso 0.816(7) 1 calc R U P D 1
C49B C 1.049(2) 0.7792(11) 0.2621(10) 0.024(4) Uiso 0.184(7) 1 d D . P D 2
H49B H 1.117725 0.819848 0.294521 0.029 Uiso 0.184(7) 1 calc R U P D 2
C50A C 1.0084(9) 0.7458(3) 0.1844(3) 0.071(3) Uani 0.816(7) 1 d D . P D 1
H50A H 0.952182 0.695418 0.163683 0.086 Uiso 0.816(7) 1 calc R U P D 1
H50B H 1.092603 0.740507 0.198474 0.086 Uiso 0.816(7) 1 calc R U P D 1
C50B C 1.094(2) 0.7472(12) 0.2062(12) 0.035(5) Uiso 0.184(7) 1 d D . P D 2
H50C H 1.031129 0.702527 0.176877 0.042 Uiso 0.184(7) 1 calc R U P D 2
H50D H 1.168193 0.731362 0.226669 0.042 Uiso 0.184(7) 1 calc R U P D 2
C51A C 0.9983(10) 0.7966(4) 0.1311(3) 0.102(4) Uani 0.816(7) 1 d D . P D 1
H51A H 1.022145 0.775528 0.091790 0.123 Uiso 0.816(7) 1 calc R U P D 1
H51B H 0.912680 0.798833 0.114130 0.123 Uiso 0.816(7) 1 calc R U P D 1
C51B C 1.125(2) 0.8053(12) 0.1624(11) 0.037(5) Uiso 0.184(7) 1 d D . P D 2
H51C H 1.197386 0.846144 0.190126 0.045 Uiso 0.184(7) 1 calc R U P D 2
H51D H 1.146465 0.781203 0.123375 0.045 Uiso 0.184(7) 1 calc R U P D 2
C52A C 1.0814(7) 0.8754(3) 0.1631(3) 0.0579(18) Uani 0.816(7) 1 d D . P D 1
H52A H 1.167472 0.873515 0.177991 0.069 Uiso 0.816(7) 1 calc R U P D 1
H52B H 1.073834 0.908014 0.128850 0.069 Uiso 0.816(7) 1 calc R U P D 1
C52B C 1.018(3) 0.8384(18) 0.1355(13) 0.044(6) Uiso 0.184(7) 1 d D . P D 2
H52C H 1.044994 0.877784 0.110548 0.052 Uiso 0.184(7) 1 calc R U P D 2
H52D H 0.951026 0.798494 0.102194 0.052 Uiso 0.184(7) 1 calc R U P D 2
C53A C 1.0470(6) 0.9069(3) 0.2226(3) 0.0526(15) Uani 0.816(7) 1 d D . P D 1
H53A H 0.962658 0.911654 0.206827 0.063 Uiso 0.816(7) 1 calc R U P D 1
H53B H 1.102035 0.957663 0.243249 0.063 Uiso 0.816(7) 1 calc R U P D 1
C53B C 0.970(3) 0.8705(17) 0.1866(15) 0.061(8) Uiso 0.184(7) 1 d D . P D 2
H53C H 0.892676 0.881605 0.164110 0.073 Uiso 0.184(7) 1 calc R U P D 2
H53D H 1.028969 0.917963 0.213729 0.073 Uiso 0.184(7) 1 calc R U P D 2
C54A C 1.0547(5) 0.8577(3) 0.2768(3) 0.0359(12) Uani 0.816(7) 1 d D . P D 1
H54A H 1.140810 0.857900 0.296852 0.043 Uiso 0.816(7) 1 calc R U P D 1
H54B H 1.025083 0.878274 0.313825 0.043 Uiso 0.816(7) 1 calc R U P D 1
C54B C 0.946(3) 0.8122(17) 0.2357(15) 0.054(7) Uiso 0.184(7) 1 d D . P D 2
H54C H 0.928218 0.838091 0.275150 0.064 Uiso 0.184(7) 1 calc R U P D 2
H54D H 0.872949 0.770988 0.210452 0.064 Uiso 0.184(7) 1 calc R U P D 2
C55 C 1.1366(4) 0.7175(3) 0.3449(2) 0.0442(10) Uani 1 1 d . . . . .
H55A H 1.137657 0.668496 0.358073 0.053 Uiso 1 1 calc R U . . .
H55B H 1.175802 0.721512 0.308020 0.053 Uiso 1 1 calc R U . . .
C56 C 1.2098(4) 0.7768(2) 0.4038(2) 0.0377(9) Uani 1 1 d . . . . .
C57 C 1.2696(4) 0.8232(2) 0.4528(2) 0.0413(10) Uani 1 1 d . . . . .
C58 C 1.3374(4) 0.8795(3) 0.5143(2) 0.0517(12) Uani 1 1 d . . . . .
H58A H 1.395853 0.919320 0.502857 0.062 Uiso 1 1 calc R U . . .
H58B H 1.384914 0.856033 0.548068 0.062 Uiso 1 1 calc R U . . .
C59A C 1.2148(5) 1.0041(3) 0.5130(3) 0.0319(14) Uani 0.661(7) 1 d D . P E 1
H59A H 1.158631 1.024942 0.534139 0.038 Uiso 0.661(7) 1 calc R U P E 1
C59B C 1.2306(9) 0.9781(6) 0.4886(6) 0.023(2) Uiso 0.339(7) 1 d D . P E 2
H59B H 1.226449 0.947996 0.444073 0.028 Uiso 0.339(7) 1 calc R U P E 2
C60A C 1.1500(6) 0.9798(3) 0.4369(3) 0.0384(15) Uani 0.661(7) 1 d D . P E 1
H60A H 1.071264 0.942230 0.429207 0.046 Uiso 0.661(7) 1 calc R U P E 1
H60B H 1.200746 0.956204 0.414210 0.046 Uiso 0.661(7) 1 calc R U P E 1
C60B C 1.1126(10) 1.0005(6) 0.4823(6) 0.030(3) Uiso 0.339(7) 1 d D . P E 2
H60C H 1.112773 1.024619 0.527843 0.036 Uiso 0.339(7) 1 calc R U P E 2
H60D H 1.042634 0.955255 0.465691 0.036 Uiso 0.339(7) 1 calc R U P E 2
C61A C 1.1272(7) 1.0473(4) 0.4059(4) 0.0437(17) Uani 0.661(7) 1 d D . P E 1
H61A H 1.090219 1.031139 0.355950 0.052 Uiso 0.661(7) 1 calc R U P E 1
H61B H 1.068627 1.066951 0.424819 0.052 Uiso 0.661(7) 1 calc R U P E 1
C61B C 1.0979(12) 1.0546(7) 0.4333(7) 0.034(3) Uiso 0.339(7) 1 d D . P E 2
H61C H 1.023248 1.070896 0.432320 0.041 Uiso 0.339(7) 1 calc R U P E 2
H61D H 1.088723 1.028706 0.386659 0.041 Uiso 0.339(7) 1 calc R U P E 2
C62A C 1.2439(7) 1.1089(4) 0.4207(4) 0.0442(17) Uani 0.661(7) 1 d D . P E 1
H62A H 1.299730 1.090846 0.398149 0.053 Uiso 0.661(7) 1 calc R U P E 1
H62B H 1.225033 1.152346 0.401642 0.053 Uiso 0.661(7) 1 calc R U P E 1
C62B C 1.2092(10) 1.1233(6) 0.4553(6) 0.033(3) Uiso 0.339(7) 1 d D . P E 2
H62C H 1.199767 1.156410 0.421609 0.040 Uiso 0.339(7) 1 calc R U P E 2
H62D H 1.213689 1.151858 0.500024 0.040 Uiso 0.339(7) 1 calc R U P E 2
C63A C 1.3062(6) 1.1331(3) 0.4966(3) 0.0420(17) Uani 0.661(7) 1 d D . P E 1
H63A H 1.253428 1.155449 0.518562 0.050 Uiso 0.661(7) 1 calc R U P E 1
H63B H 1.383921 1.171838 0.504821 0.050 Uiso 0.661(7) 1 calc R U P E 1
C63B C 1.3247(10) 1.1006(7) 0.4608(6) 0.032(3) Uiso 0.339(7) 1 d D . P E 2
H63C H 1.394911 1.145751 0.477016 0.038 Uiso 0.339(7) 1 calc R U P E 2
H63D H 1.323412 1.076529 0.415022 0.038 Uiso 0.339(7) 1 calc R U P E 2
C64A C 1.3319(6) 1.0667(4) 0.5284(4) 0.0361(15) Uani 0.661(7) 1 d D . P E 1
H64A H 1.391526 1.047729 0.509956 0.043 Uiso 0.661(7) 1 calc R U P E 1
H64B H 1.368060 1.083322 0.578387 0.043 Uiso 0.661(7) 1 calc R U P E 1
C64B C 1.3418(12) 1.0456(7) 0.5103(7) 0.025(3) Uiso 0.339(7) 1 d D . P E 2
H64C H 1.415823 1.028922 0.510053 0.030 Uiso 0.339(7) 1 calc R U P E 2
H64D H 1.352774 1.071191 0.557290 0.030 Uiso 0.339(7) 1 calc R U P E 2


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 2.7249(5) . ?
I1 Cu2 2.6864(5) . ?
I1 Cu3 2.6583(5) . ?
I2 Cu1 2.7218(5) . ?
I2 Cu2 2.6543(5) . ?
I2 Cu4 2.6807(5) . ?
I3 Cu1 2.6003(5) . ?
I3 Cu3 2.6228(5) . ?
I3 Cu4 2.7961(6) . ?
I4 Cu2 2.6703(5) . ?
I4 Cu3 2.7608(5) . ?
I4 Cu4 2.6238(6) . ?
I5 Cu5 2.6768(5) . ?
I5 Cu6 2.6762(6) . ?
I5 Cu7 2.6879(5) . ?
I6 Cu5 2.7541(5) . ?
I6 Cu6 2.6879(7) . ?
I6 Cu8 2.6133(6) . ?
I7 Cu5 2.6260(5) . ?
I7 Cu7 2.6105(6) . ?
I7 Cu8 2.8096(5) . ?
I8 Cu6 2.6331(6) . ?
I8 Cu7 2.6755(6) . ?
I8 Cu8 2.7031(7) . ?
Cu1 Cu2 2.6885(7) . ?
Cu1 Cu3 2.5991(6) . ?
Cu1 Cu4 2.7611(7) . ?
Cu1 S1 2.2868(10) . ?
Cu2 Cu3 2.7860(6) . ?
Cu2 Cu4 2.6632(6) . ?
Cu2 S8 2.2998(10) 1_444 ?
Cu3 Cu4 2.7027(7) . ?
Cu3 S2 2.2781(10) 1_655 ?
Cu4 S3 2.3002(11) . ?
Cu5 Cu6 2.8001(7) . ?
Cu5 Cu7 2.6388(7) . ?
Cu5 Cu8 2.6772(6) . ?
Cu5 S5 2.2868(11) . ?
Cu6 Cu7 2.7077(8) . ?
Cu6 Cu8 2.6595(7) . ?
Cu6 S4 2.3051(11) . ?
Cu7 Cu8 2.7371(8) . ?
Cu7 S6 2.2873(13) 1_655 ?
Cu8 S7 2.2962(11) . ?
S1 C1A 1.853(5) . ?
S1 C1B 1.852(12) . ?
S1 C7 1.824(4) . ?
S2 C10 1.820(4) . ?
S2 C11 1.825(4) . ?
S3 C17A 1.864(6) . ?
S3 C17B 1.877(13) . ?
S3 C23 1.822(5) . ?
S4 C26 1.822(5) . ?
S4 C27 1.811(5) . ?
S5 C33 1.824(4) . ?
S5 C39 1.819(4) . ?
S6 C42 1.835(5) . ?
S6 C43 1.813(6) . ?
S7 C49A 1.856(5) . ?
S7 C49B 1.811(19) . ?
S7 C55 1.809(5) . ?
S8 C58 1.807(5) . ?
S8 C59A 1.880(6) . ?
S8 C59B 1.787(10) . ?
C1A H1A 1.0000 . ?
C1A C2A 1.533(7) . ?
C1A C6A 1.523(8) . ?
C1B H1B 1.0000 . ?
C1B C2B 1.518(17) . ?
C1B C6B 1.497(17) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.534(9) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.538(18) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.526(10) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.48(2) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.540(13) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.48(3) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.526(11) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.56(3) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.460(6) . ?
C8 C9 1.179(6) . ?
C9 C10 1.459(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 1.0000 . ?
C11 C12 1.528(6) . ?
C11 C16 1.520(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.533(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.494(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.528(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.534(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17A H17A 1.0000 . ?
C17A C18A 1.523(8) . ?
C17A C22A 1.527(8) . ?
C17B H17B 1.0000 . ?
C17B C18B 1.502(16) . ?
C17B C22B 1.532(17) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.531(8) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C18B C19B 1.534(18) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.505(9) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C19B C20B 1.53(2) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.526(11) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C20B C21B 1.48(2) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.547(10) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.51(2) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.453(6) . ?
C24 C25 1.174(6) . ?
C25 C26 1.452(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 1.0000 . ?
C27 H27A 1.0000 . ?
C27 C28A 1.429(7) . ?
C27 C28B 1.537(15) . ?
C27 C32A 1.519(9) . ?
C27 C32B 1.467(14) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A C29A 1.500(10) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C28B C29B 1.52(2) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.470(10) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C30B 1.52(2) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30A C31A 1.548(10) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C30B C31B 1.49(2) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.529(11) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.55(2) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33 H33 1.0000 . ?
C33 C34 1.519(6) . ?
C33 C38 1.510(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.530(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.503(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.506(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.544(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.459(6) . ?
C40 C41 1.184(6) . ?
C41 C42 1.460(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43 1.0000 . ?
C43 C44 1.518(6) . ?
C43 C48 1.527(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.518(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.533(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.511(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.523(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49A H49A 1.0000 . ?
C49A C50A 1.484(9) . ?
C49A C54A 1.528(7) . ?
C49B H49B 1.0000 . ?
C49B C50B 1.51(3) . ?
C49B C54B 1.49(3) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C50A C51A 1.541(9) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C50B C51B 1.54(3) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51A C52A 1.529(9) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C51B C52B 1.54(3) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C52A C53A 1.485(9) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C52B C53B 1.45(3) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C53A C54A 1.535(7) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C53B C54B 1.61(3) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.464(5) . ?
C56 C57 1.188(6) . ?
C57 C58 1.457(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59A H59A 1.0000 . ?
C59A C60A 1.521(8) . ?
C59A C64A 1.525(8) . ?
C59B H59B 1.0000 . ?
C59B C60B 1.518(15) . ?
C59B C64B 1.523(16) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C60A C61A 1.530(8) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C60B C61B 1.525(16) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.513(10) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C62B 1.537(16) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C62A C63A 1.512(9) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C62B C63B 1.495(16) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C63A C64A 1.528(8) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C63B C64B 1.548(16) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C64B H64C 0.9900 . ?
C64B H64D 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
Cu2 I1 Cu1 59.577(15) . . ?
Cu3 I1 Cu1 57.722(14) . . ?
Cu3 I1 Cu2 62.831(15) . . ?
Cu2 I2 Cu1 59.996(15) . . ?
Cu2 I2 Cu4 59.890(15) . . ?
Cu4 I2 Cu1 61.467(15) . . ?
Cu1 I3 Cu3 59.683(15) . . ?
Cu1 I3 Cu4 61.423(15) . . ?
Cu3 I3 Cu4 59.733(16) . . ?
Cu2 I4 Cu3 61.696(14) . . ?
Cu4 I4 Cu2 60.395(15) . . ?
Cu4 I4 Cu3 60.191(16) . . ?
Cu5 I5 Cu7 58.928(16) . . ?
Cu6 I5 Cu5 63.079(16) . . ?
Cu6 I5 Cu7 60.634(17) . . ?
Cu6 I6 Cu5 61.918(16) . . ?
Cu8 I6 Cu5 59.772(15) . . ?
Cu8 I6 Cu6 60.203(17) . . ?
Cu5 I7 Cu8 58.899(15) . . ?
Cu7 I7 Cu5 60.518(16) . . ?
Cu7 I7 Cu8 60.529(17) . . ?
Cu6 I8 Cu7 61.329(17) . . ?
Cu6 I8 Cu8 59.771(17) . . ?
Cu7 I8 Cu8 61.177(17) . . ?
I1 Cu1 Cu4 106.849(19) . . ?
I2 Cu1 I1 112.417(18) . . ?
I2 Cu1 Cu4 58.534(15) . . ?
I3 Cu1 I1 114.313(18) . . ?
I3 Cu1 I2 112.251(18) . . ?
I3 Cu1 Cu2 112.587(19) . . ?
I3 Cu1 Cu4 62.783(15) . . ?
Cu2 Cu1 I1 59.499(14) . . ?
Cu2 Cu1 I2 58.757(15) . . ?
Cu2 Cu1 Cu4 58.490(17) . . ?
Cu3 Cu1 I1 59.854(15) . . ?
Cu3 Cu1 I2 110.79(2) . . ?
Cu3 Cu1 I3 60.589(15) . . ?
Cu3 Cu1 Cu2 63.565(17) . . ?
Cu3 Cu1 Cu4 60.467(18) . . ?
S1 Cu1 I1 105.63(3) . . ?
S1 Cu1 I2 96.52(3) . . ?
S1 Cu1 I3 114.24(3) . . ?
S1 Cu1 Cu2 132.64(3) . . ?
S1 Cu1 Cu3 152.21(3) . . ?
S1 Cu1 Cu4 144.84(3) . . ?
I1 Cu2 Cu1 60.924(15) . . ?
I1 Cu2 Cu3 58.092(14) . . ?
I2 Cu2 I1 115.893(18) . . ?
I2 Cu2 I4 113.526(18) . . ?
I2 Cu2 Cu1 61.247(15) . . ?
I2 Cu2 Cu3 107.221(19) . . ?
I2 Cu2 Cu4 60.547(16) . . ?
I4 Cu2 I1 108.989(17) . . ?
I4 Cu2 Cu1 108.724(19) . . ?
I4 Cu2 Cu3 60.749(15) . . ?
Cu1 Cu2 Cu3 56.654(16) . . ?
Cu4 Cu2 I1 110.89(2) . . ?
Cu4 Cu2 I4 58.936(15) . . ?
Cu4 Cu2 Cu1 62.118(18) . . ?
Cu4 Cu2 Cu3 59.417(17) . . ?
S8 Cu2 I1 100.31(3) 1_444 . ?
S8 Cu2 I2 102.92(3) 1_444 . ?
S8 Cu2 I4 114.50(3) 1_444 . ?
S8 Cu2 Cu1 136.62(3) 1_444 . ?
S8 Cu2 Cu3 148.49(3) 1_444 . ?
S8 Cu2 Cu4 148.60(3) 1_444 . ?
I1 Cu3 I4 107.145(18) . . ?
I1 Cu3 Cu2 59.076(14) . . ?
I1 Cu3 Cu4 110.531(19) . . ?
I3 Cu3 I1 115.828(19) . . ?
I3 Cu3 I4 115.336(19) . . ?
I3 Cu3 Cu2 108.840(19) . . ?
I3 Cu3 Cu4 63.321(16) . . ?
I4 Cu3 Cu2 57.554(14) . . ?
Cu1 Cu3 I1 62.424(15) . . ?
Cu1 Cu3 I3 59.729(15) . . ?
Cu1 Cu3 I4 108.657(19) . . ?
Cu1 Cu3 Cu2 59.781(17) . . ?
Cu1 Cu3 Cu4 62.736(18) . . ?
Cu4 Cu3 I4 57.391(15) . . ?
Cu4 Cu3 Cu2 58.029(16) . . ?
S2 Cu3 I1 111.73(3) 1_655 . ?
S2 Cu3 I3 108.46(3) 1_655 . ?
S2 Cu3 I4 96.77(3) 1_655 . ?
S2 Cu3 Cu1 154.54(3) 1_655 . ?
S2 Cu3 Cu2 141.28(3) 1_655 . ?
S2 Cu3 Cu4 135.49(3) 1_655 . ?
I2 Cu4 I3 107.570(18) . . ?
I2 Cu4 Cu1 59.999(15) . . ?
I2 Cu4 Cu3 108.907(19) . . ?
I4 Cu4 I2 114.190(19) . . ?
I4 Cu4 I3 114.12(2) . . ?
I4 Cu4 Cu1 107.93(2) . . ?
I4 Cu4 Cu2 60.668(16) . . ?
I4 Cu4 Cu3 62.419(16) . . ?
Cu1 Cu4 I3 55.794(15) . . ?
Cu2 Cu4 I2 59.564(15) . . ?
Cu2 Cu4 I3 107.38(2) . . ?
Cu2 Cu4 Cu1 59.391(17) . . ?
Cu2 Cu4 Cu3 62.553(18) . . ?
Cu3 Cu4 I3 56.946(15) . . ?
Cu3 Cu4 Cu1 56.797(17) . . ?
S3 Cu4 I2 109.04(4) . . ?
S3 Cu4 I3 92.91(3) . . ?
S3 Cu4 I4 116.83(4) . . ?
S3 Cu4 Cu1 133.40(4) . . ?
S3 Cu4 Cu2 158.80(4) . . ?
S3 Cu4 Cu3 137.18(4) . . ?
I5 Cu5 I6 108.086(18) . . ?
I5 Cu5 Cu6 58.449(16) . . ?
I5 Cu5 Cu8 108.90(2) . . ?
I6 Cu5 Cu6 57.880(17) . . ?
I7 Cu5 I5 113.43(2) . . ?
I7 Cu5 I6 115.947(18) . . ?
I7 Cu5 Cu6 109.29(2) . . ?
I7 Cu5 Cu7 59.450(16) . . ?
I7 Cu5 Cu8 63.973(16) . . ?
Cu7 Cu5 I5 60.746(16) . . ?
Cu7 Cu5 I6 108.39(2) . . ?
Cu7 Cu5 Cu6 59.628(19) . . ?
Cu7 Cu5 Cu8 61.97(2) . . ?
Cu8 Cu5 I6 57.501(16) . . ?
Cu8 Cu5 Cu6 58.046(17) . . ?
S5 Cu5 I5 109.52(3) . . ?
S5 Cu5 I6 97.27(3) . . ?
S5 Cu5 I7 111.36(3) . . ?
S5 Cu5 Cu6 138.75(3) . . ?
S5 Cu5 Cu7 154.24(3) . . ?
S5 Cu5 Cu8 139.15(3) . . ?
I5 Cu6 I6 110.09(2) . . ?
I5 Cu6 Cu5 58.472(15) . . ?
I5 Cu6 Cu7 59.898(16) . . ?
I6 Cu6 Cu5 60.202(16) . . ?
I6 Cu6 Cu7 108.33(2) . . ?
I8 Cu6 I5 113.22(2) . . ?
I8 Cu6 I6 114.03(2) . . ?
I8 Cu6 Cu5 107.266(19) . . ?
I8 Cu6 Cu7 60.108(17) . . ?
I8 Cu6 Cu8 61.422(17) . . ?
Cu7 Cu6 Cu5 57.224(18) . . ?
Cu8 Cu6 I5 109.46(2) . . ?
Cu8 Cu6 I6 58.508(18) . . ?
Cu8 Cu6 Cu5 58.662(17) . . ?
Cu8 Cu6 Cu7 61.315(19) . . ?
S4 Cu6 I5 101.02(3) . . ?
S4 Cu6 I6 107.11(4) . . ?
S4 Cu6 I8 110.43(4) . . ?
S4 Cu6 Cu5 141.98(4) . . ?
S4 Cu6 Cu7 143.87(4) . . ?
S4 Cu6 Cu8 149.21(4) . . ?
I5 Cu7 Cu6 59.468(16) . . ?
I5 Cu7 Cu8 106.83(2) . . ?
I7 Cu7 I5 113.57(2) . . ?
I7 Cu7 I8 114.64(2) . . ?
I7 Cu7 Cu5 60.032(16) . . ?
I7 Cu7 Cu6 112.67(2) . . ?
I7 Cu7 Cu8 63.336(17) . . ?
I8 Cu7 I5 111.49(2) . . ?
I8 Cu7 Cu6 58.562(17) . . ?
I8 Cu7 Cu8 59.907(18) . . ?
Cu5 Cu7 I5 60.326(16) . . ?
Cu5 Cu7 I8 110.86(2) . . ?
Cu5 Cu7 Cu6 63.149(19) . . ?
Cu5 Cu7 Cu8 59.703(19) . . ?
Cu6 Cu7 Cu8 58.474(19) . . ?
S6 Cu7 I5 111.49(3) 1_655 . ?
S6 Cu7 I7 107.16(4) 1_655 . ?
S6 Cu7 I8 97.23(4) 1_655 . ?
S6 Cu7 Cu5 151.86(4) 1_655 . ?
S6 Cu7 Cu6 139.25(4) 1_655 . ?
S6 Cu7 Cu8 140.71(4) 1_655 . ?
I6 Cu8 I7 114.49(2) . . ?
I6 Cu8 I8 114.18(2) . . ?
I6 Cu8 Cu5 62.727(16) . . ?
I6 Cu8 Cu6 61.289(18) . . ?
I6 Cu8 Cu7 109.66(2) . . ?
I8 Cu8 I7 107.62(2) . . ?
I8 Cu8 Cu7 58.916(18) . . ?
Cu5 Cu8 I7 57.128(15) . . ?
Cu5 Cu8 I8 108.85(2) . . ?
Cu5 Cu8 Cu7 58.323(18) . . ?
Cu6 Cu8 I7 108.04(2) . . ?
Cu6 Cu8 I8 58.807(18) . . ?
Cu6 Cu8 Cu5 63.292(18) . . ?
Cu6 Cu8 Cu7 60.21(2) . . ?
Cu7 Cu8 I7 56.134(16) . . ?
S7 Cu8 I6 115.09(4) . . ?
S7 Cu8 I7 93.75(3) . . ?
S7 Cu8 I8 109.78(3) . . ?
S7 Cu8 Cu5 137.21(4) . . ?
S7 Cu8 Cu6 157.47(3) . . ?
S7 Cu8 Cu7 133.71(4) . . ?
C1A S1 Cu1 109.81(17) . . ?
C1B S1 Cu1 112.2(4) . . ?
C7 S1 Cu1 99.01(15) . . ?
C7 S1 C1A 94.7(3) . . ?
C7 S1 C1B 121.3(4) . . ?
C10 S2 Cu3 105.04(13) . 1_455 ?
C10 S2 C11 100.2(2) . . ?
C11 S2 Cu3 115.15(13) . 1_455 ?
C17A S3 Cu4 116.48(19) . . ?
C17B S3 Cu4 102.7(4) . . ?
C23 S3 Cu4 102.41(15) . . ?
C23 S3 C17A 92.7(3) . . ?
C23 S3 C17B 123.0(4) . . ?
C26 S4 Cu6 101.34(16) . . ?
C27 S4 Cu6 110.37(16) . . ?
C27 S4 C26 100.5(3) . . ?
C33 S5 Cu5 113.80(13) . . ?
C39 S5 Cu5 103.40(14) . . ?
C39 S5 C33 100.1(2) . . ?
C42 S6 Cu7 104.56(18) . 1_455 ?
C43 S6 Cu7 110.14(15) . 1_455 ?
C43 S6 C42 104.2(3) . . ?
C49A S7 Cu8 109.59(18) . . ?
C49B S7 Cu8 116.5(6) . . ?
C55 S7 Cu8 99.63(15) . . ?
C55 S7 C49A 105.8(3) . . ?
C55 S7 C49B 80.4(7) . . ?
C58 S8 Cu2 104.70(15) . 1_666 ?
C58 S8 C59A 109.1(3) . . ?
C59A S8 Cu2 105.1(2) . 1_666 ?
C59B S8 C58 87.7(4) . . ?
S1 C1A H1A 109.1 . . ?
C2A C1A S1 109.4(4) . . ?
C2A C1A H1A 109.1 . . ?
C6A C1A S1 108.6(4) . . ?
C6A C1A H1A 109.1 . . ?
C6A C1A C2A 111.4(5) . . ?
S1 C1B H1B 107.5 . . ?
C2B C1B S1 112.4(8) . . ?
C2B C1B H1B 107.5 . . ?
C6B C1B S1 109.5(9) . . ?
C6B C1B H1B 107.5 . . ?
C6B C1B C2B 112.3(11) . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
C1A C2A C3A 110.6(5) . . ?
H2AA C2A H2AB 108.1 . . ?
C3A C2A H2AA 109.5 . . ?
C3A C2A H2AB 109.5 . . ?
C1B C2B H2BA 109.4 . . ?
C1B C2B H2BB 109.4 . . ?
C1B C2B C3B 111.0(11) . . ?
H2BA C2B H2BB 108.0 . . ?
C3B C2B H2BA 109.4 . . ?
C3B C2B H2BB 109.4 . . ?
C2A C3A H3AA 109.3 . . ?
C2A C3A H3AB 109.3 . . ?
H3AA C3A H3AB 108.0 . . ?
C4A C3A C2A 111.5(6) . . ?
C4A C3A H3AA 109.3 . . ?
C4A C3A H3AB 109.3 . . ?
C2B C3B H3BA 109.2 . . ?
C2B C3B H3BB 109.2 . . ?
H3BA C3B H3BB 107.9 . . ?
C4B C3B C2B 112.2(14) . . ?
C4B C3B H3BA 109.2 . . ?
C4B C3B H3BB 109.2 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A C5A 110.7(7) . . ?
H4AA C4A H4AB 108.1 . . ?
C5A C4A H4AA 109.5 . . ?
C5A C4A H4AB 109.5 . . ?
C3B C4B H4BA 109.6 . . ?
C3B C4B H4BB 109.6 . . ?
C3B C4B C5B 110.3(18) . . ?
H4BA C4B H4BB 108.1 . . ?
C5B C4B H4BA 109.6 . . ?
C5B C4B H4BB 109.6 . . ?
C4A C5A H5AA 109.7 . . ?
C4A C5A H5AB 109.7 . . ?
H5AA C5A H5AB 108.2 . . ?
C6A C5A C4A 110.0(8) . . ?
C6A C5A H5AA 109.7 . . ?
C6A C5A H5AB 109.7 . . ?
C4B C5B H5BA 108.9 . . ?
C4B C5B H5BB 108.9 . . ?
C4B C5B C6B 113.4(18) . . ?
H5BA C5B H5BB 107.7 . . ?
C6B C5B H5BA 108.9 . . ?
C6B C5B H5BB 108.9 . . ?
C1A C6A C5A 110.7(6) . . ?
C1A C6A H6AA 109.5 . . ?
C1A C6A H6AB 109.5 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 108.1 . . ?
C1B C6B C5B 109.4(14) . . ?
C1B C6B H6BA 109.8 . . ?
C1B C6B H6BB 109.8 . . ?
C5B C6B H6BA 109.8 . . ?
C5B C6B H6BB 109.8 . . ?
H6BA C6B H6BB 108.2 . . ?
S1 C7 H7A 109.1 . . ?
S1 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 S1 112.7(3) . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C9 C8 C7 173.7(5) . . ?
C8 C9 C10 172.0(5) . . ?
S2 C10 H10A 110.0 . . ?
S2 C10 H10B 110.0 . . ?
C9 C10 S2 108.4(3) . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
S2 C11 H11 108.0 . . ?
C12 C11 S2 112.4(3) . . ?
C12 C11 H11 108.0 . . ?
C16 C11 S2 108.5(3) . . ?
C16 C11 H11 108.0 . . ?
C16 C11 C12 111.8(4) . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C11 C12 C13 109.8(4) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 C12 111.1(6) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C13 C14 C15 112.4(5) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 C16 110.9(4) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C11 C16 C15 110.1(5) . . ?
C11 C16 H16A 109.6 . . ?
C11 C16 H16B 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.2 . . ?
S3 C17A H17A 108.4 . . ?
C18A C17A S3 114.7(4) . . ?
C18A C17A H17A 108.4 . . ?
C18A C17A C22A 110.8(5) . . ?
C22A C17A S3 105.8(4) . . ?
C22A C17A H17A 108.4 . . ?
S3 C17B H17B 109.0 . . ?
C18B C17B S3 110.4(9) . . ?
C18B C17B H17B 109.0 . . ?
C18B C17B C22B 113.7(11) . . ?
C22B C17B S3 105.6(9) . . ?
C22B C17B H17B 109.0 . . ?
C17A C18A H18A 109.3 . . ?
C17A C18A H18B 109.3 . . ?
C17A C18A C19A 111.4(5) . . ?
H18A C18A H18B 108.0 . . ?
C19A C18A H18A 109.3 . . ?
C19A C18A H18B 109.3 . . ?
C17B C18B H18C 109.7 . . ?
C17B C18B H18D 109.7 . . ?
C17B C18B C19B 109.8(11) . . ?
H18C C18B H18D 108.2 . . ?
C19B C18B H18C 109.7 . . ?
C19B C18B H18D 109.7 . . ?
C18A C19A H19A 109.3 . . ?
C18A C19A H19B 109.3 . . ?
H19A C19A H19B 107.9 . . ?
C20A C19A C18A 111.7(6) . . ?
C20A C19A H19A 109.3 . . ?
C20A C19A H19B 109.3 . . ?
C18B C19B H19C 109.6 . . ?
C18B C19B H19D 109.6 . . ?
H19C C19B H19D 108.1 . . ?
C20B C19B C18B 110.5(12) . . ?
C20B C19B H19C 109.6 . . ?
C20B C19B H19D 109.6 . . ?
C19A C20A H20A 109.3 . . ?
C19A C20A H20B 109.3 . . ?
C19A C20A C21A 111.8(6) . . ?
H20A C20A H20B 107.9 . . ?
C21A C20A H20A 109.3 . . ?
C21A C20A H20B 109.3 . . ?
C19B C20B H20C 108.9 . . ?
C19B C20B H20D 108.9 . . ?
H20C C20B H20D 107.7 . . ?
C21B C20B C19B 113.4(15) . . ?
C21B C20B H20C 108.9 . . ?
C21B C20B H20D 108.9 . . ?
C20A C21A H21A 109.6 . . ?
C20A C21A H21B 109.6 . . ?
C20A C21A C22A 110.3(5) . . ?
H21A C21A H21B 108.1 . . ?
C22A C21A H21A 109.6 . . ?
C22A C21A H21B 109.6 . . ?
C20B C21B H21C 109.1 . . ?
C20B C21B H21D 109.1 . . ?
C20B C21B C22B 112.6(15) . . ?
H21C C21B H21D 107.8 . . ?
C22B C21B H21C 109.1 . . ?
C22B C21B H21D 109.1 . . ?
C17A C22A C21A 110.1(5) . . ?
C17A C22A H22A 109.6 . . ?
C17A C22A H22B 109.6 . . ?
C21A C22A H22A 109.6 . . ?
C21A C22A H22B 109.6 . . ?
H22A C22A H22B 108.2 . . ?
C17B C22B H22C 109.4 . . ?
C17B C22B H22D 109.4 . . ?
C21B C22B C17B 111.2(13) . . ?
C21B C22B H22C 109.4 . . ?
C21B C22B H22D 109.4 . . ?
H22C C22B H22D 108.0 . . ?
S3 C23 H23A 109.2 . . ?
S3 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 S3 112.2(3) . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C25 C24 C23 176.4(5) . . ?
C24 C25 C26 176.5(6) . . ?
S4 C26 H26A 108.9 . . ?
S4 C26 H26B 108.9 . . ?
C25 C26 S4 113.5(4) . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
S4 C27 H27 106.3 . . ?
S4 C27 H27A 103.7 . . ?
C28A C27 S4 114.9(4) . . ?
C28A C27 H27 106.3 . . ?
C28A C27 C32A 113.9(5) . . ?
C28B C27 S4 106.9(6) . . ?
C28B C27 H27A 103.7 . . ?
C32A C27 S4 108.5(4) . . ?
C32A C27 H27 106.3 . . ?
C32B C27 S4 125.2(6) . . ?
C32B C27 H27A 103.7 . . ?
C32B C27 C28B 111.3(9) . . ?
C27 C28A H28A 109.4 . . ?
C27 C28A H28B 109.4 . . ?
C27 C28A C29A 111.2(6) . . ?
H28A C28A H28B 108.0 . . ?
C29A C28A H28A 109.4 . . ?
C29A C28A H28B 109.4 . . ?
C27 C28B H28C 108.1 . . ?
C27 C28B H28D 108.1 . . ?
H28C C28B H28D 107.3 . . ?
C29B C28B C27 116.7(12) . . ?
C29B C28B H28C 108.1 . . ?
C29B C28B H28D 108.1 . . ?
C28A C29A H29A 109.0 . . ?
C28A C29A H29B 109.0 . . ?
H29A C29A H29B 107.8 . . ?
C30A C29A C28A 113.0(7) . . ?
C30A C29A H29A 109.0 . . ?
C30A C29A H29B 109.0 . . ?
C28B C29B H29C 109.7 . . ?
C28B C29B H29D 109.7 . . ?
H29C C29B H29D 108.2 . . ?
C30B C29B C28B 109.8(14) . . ?
C30B C29B H29C 109.7 . . ?
C30B C29B H29D 109.7 . . ?
C29A C30A H30A 109.4 . . ?
C29A C30A H30B 109.4 . . ?
C29A C30A C31A 111.1(7) . . ?
H30A C30A H30B 108.0 . . ?
C31A C30A H30A 109.4 . . ?
C31A C30A H30B 109.4 . . ?
C29B C30B H30C 109.1 . . ?
C29B C30B H30D 109.1 . . ?
H30C C30B H30D 107.8 . . ?
C31B C30B C29B 112.7(15) . . ?
C31B C30B H30C 109.1 . . ?
C31B C30B H30D 109.1 . . ?
C30A C31A H31A 109.9 . . ?
C30A C31A H31B 109.9 . . ?
H31A C31A H31B 108.3 . . ?
C32A C31A C30A 108.9(7) . . ?
C32A C31A H31A 109.9 . . ?
C32A C31A H31B 109.9 . . ?
C30B C31B H31C 110.0 . . ?
C30B C31B H31D 110.0 . . ?
C30B C31B C32B 108.3(15) . . ?
H31C C31B H31D 108.4 . . ?
C32B C31B H31C 110.0 . . ?
C32B C31B H31D 110.0 . . ?
C27 C32A C31A 108.9(7) . . ?
C27 C32A H32A 109.9 . . ?
C27 C32A H32B 109.9 . . ?
C31A C32A H32A 109.9 . . ?
C31A C32A H32B 109.9 . . ?
H32A C32A H32B 108.3 . . ?
C27 C32B C31B 115.6(12) . . ?
C27 C32B H32C 108.4 . . ?
C27 C32B H32D 108.4 . . ?
C31B C32B H32C 108.4 . . ?
C31B C32B H32D 108.4 . . ?
H32C C32B H32D 107.5 . . ?
S5 C33 H33 107.8 . . ?
C34 C33 S5 108.5(3) . . ?
C34 C33 H33 107.8 . . ?
C38 C33 S5 113.2(3) . . ?
C38 C33 H33 107.8 . . ?
C38 C33 C34 111.5(4) . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C33 C34 C35 109.9(3) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 C34 111.8(4) . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 C37 110.8(5) . . ?
H36A C36 H36B 108.1 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
C36 C37 C38 111.2(5) . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C33 C38 C37 110.1(4) . . ?
C33 C38 H38A 109.6 . . ?
C33 C38 H38B 109.6 . . ?
C37 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.2 . . ?
S5 C39 H39A 109.6 . . ?
S5 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 S5 110.1(3) . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C41 C40 C39 174.3(5) . . ?
C40 C41 C42 174.7(6) . . ?
S6 C42 H42A 109.4 . . ?
S6 C42 H42B 109.4 . . ?
C41 C42 S6 111.1(3) . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
S6 C43 H43 106.3 . . ?
C44 C43 S6 111.1(4) . . ?
C44 C43 H43 106.3 . . ?
C44 C43 C48 111.9(4) . . ?
C48 C43 S6 114.3(3) . . ?
C48 C43 H43 106.3 . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.2 . . ?
C45 C44 C43 110.1(5) . . ?
C45 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C44 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
C44 C45 C46 112.0(5) . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C47 C46 C45 111.2(5) . . ?
C47 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
C46 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
C46 C47 C48 111.5(6) . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C43 C48 H48A 109.3 . . ?
C43 C48 H48B 109.3 . . ?
C47 C48 C43 111.5(4) . . ?
C47 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
S7 C49A H49A 106.0 . . ?
C50A C49A S7 115.2(5) . . ?
C50A C49A H49A 106.0 . . ?
C50A C49A C54A 112.5(5) . . ?
C54A C49A S7 110.5(4) . . ?
C54A C49A H49A 106.0 . . ?
S7 C49B H49B 108.0 . . ?
C50B C49B S7 120.6(14) . . ?
C50B C49B H49B 108.0 . . ?
C54B C49B S7 98.8(15) . . ?
C54B C49B H49B 108.0 . . ?
C54B C49B C50B 112.5(19) . . ?
C49A C50A H50A 109.4 . . ?
C49A C50A H50B 109.4 . . ?
C49A C50A C51A 111.0(7) . . ?
H50A C50A H50B 108.0 . . ?
C51A C50A H50A 109.4 . . ?
C51A C50A H50B 109.4 . . ?
C49B C50B H50C 109.4 . . ?
C49B C50B H50D 109.4 . . ?
C49B C50B C51B 111.0(17) . . ?
H50C C50B H50D 108.0 . . ?
C51B C50B H50C 109.4 . . ?
C51B C50B H50D 109.4 . . ?
C50A C51A H51A 109.7 . . ?
C50A C51A H51B 109.7 . . ?
H51A C51A H51B 108.2 . . ?
C52A C51A C50A 110.0(5) . . ?
C52A C51A H51A 109.7 . . ?
C52A C51A H51B 109.7 . . ?
C50B C51B H51C 109.2 . . ?
C50B C51B H51D 109.2 . . ?
H51C C51B H51D 107.9 . . ?
C52B C51B C50B 112(2) . . ?
C52B C51B H51C 109.2 . . ?
C52B C51B H51D 109.2 . . ?
C51A C52A H52A 109.7 . . ?
C51A C52A H52B 109.7 . . ?
H52A C52A H52B 108.2 . . ?
C53A C52A C51A 109.9(6) . . ?
C53A C52A H52A 109.7 . . ?
C53A C52A H52B 109.7 . . ?
C51B C52B H52C 108.3 . . ?
C51B C52B H52D 108.3 . . ?
H52C C52B H52D 107.4 . . ?
C53B C52B C51B 116(2) . . ?
C53B C52B H52C 108.3 . . ?
C53B C52B H52D 108.3 . . ?
C52A C53A H53A 109.2 . . ?
C52A C53A H53B 109.2 . . ?
C52A C53A C54A 111.9(5) . . ?
H53A C53A H53B 107.9 . . ?
C54A C53A H53A 109.2 . . ?
C54A C53A H53B 109.2 . . ?
C52B C53B H53C 109.8 . . ?
C52B C53B H53D 109.8 . . ?
C52B C53B C54B 109(2) . . ?
H53C C53B H53D 108.3 . . ?
C54B C53B H53C 109.8 . . ?
C54B C53B H53D 109.8 . . ?
C49A C54A C53A 110.4(5) . . ?
C49A C54A H54A 109.6 . . ?
C49A C54A H54B 109.6 . . ?
C53A C54A H54A 109.6 . . ?
C53A C54A H54B 109.6 . . ?
H54A C54A H54B 108.1 . . ?
C49B C54B C53B 115(2) . . ?
C49B C54B H54C 108.4 . . ?
C49B C54B H54D 108.4 . . ?
C53B C54B H54C 108.4 . . ?
C53B C54B H54D 108.4 . . ?
H54C C54B H54D 107.5 . . ?
S7 C55 H55A 108.5 . . ?
S7 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
C56 C55 S7 115.1(3) . . ?
C56 C55 H55A 108.5 . . ?
C56 C55 H55B 108.5 . . ?
C57 C56 C55 178.0(5) . . ?
C56 C57 C58 177.0(5) . . ?
S8 C58 H58A 109.1 . . ?
S8 C58 H58B 109.1 . . ?
C57 C58 S8 112.6(3) . . ?
C57 C58 H58A 109.1 . . ?
C57 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
S8 C59A H59A 106.9 . . ?
C60A C59A S8 110.6(4) . . ?
C60A C59A H59A 106.9 . . ?
C60A C59A C64A 112.1(6) . . ?
C64A C59A S8 113.0(4) . . ?
C64A C59A H59A 106.9 . . ?
S8 C59B H59B 109.7 . . ?
C60B C59B S8 105.3(7) . . ?
C60B C59B H59B 109.7 . . ?
C60B C59B C64B 112.2(10) . . ?
C64B C59B S8 110.1(8) . . ?
C64B C59B H59B 109.7 . . ?
C59A C60A H60A 109.6 . . ?
C59A C60A H60B 109.6 . . ?
C59A C60A C61A 110.2(5) . . ?
H60A C60A H60B 108.1 . . ?
C61A C60A H60A 109.6 . . ?
C61A C60A H60B 109.6 . . ?
C59B C60B H60C 109.4 . . ?
C59B C60B H60D 109.4 . . ?
C59B C60B C61B 111.0(9) . . ?
H60C C60B H60D 108.0 . . ?
C61B C60B H60C 109.4 . . ?
C61B C60B H60D 109.4 . . ?
C60A C61A H61A 109.3 . . ?
C60A C61A H61B 109.3 . . ?
H61A C61A H61B 107.9 . . ?
C62A C61A C60A 111.8(5) . . ?
C62A C61A H61A 109.3 . . ?
C62A C61A H61B 109.3 . . ?
C60B C61B H61C 109.5 . . ?
C60B C61B H61D 109.5 . . ?
C60B C61B C62B 110.7(10) . . ?
H61C C61B H61D 108.1 . . ?
C62B C61B H61C 109.5 . . ?
C62B C61B H61D 109.5 . . ?
C61A C62A H62A 109.4 . . ?
C61A C62A H62B 109.4 . . ?
H62A C62A H62B 108.0 . . ?
C63A C62A C61A 111.0(6) . . ?
C63A C62A H62A 109.4 . . ?
C63A C62A H62B 109.4 . . ?
C61B C62B H62C 109.4 . . ?
C61B C62B H62D 109.4 . . ?
H62C C62B H62D 108.0 . . ?
C63B C62B C61B 111.1(10) . . ?
C63B C62B H62C 109.4 . . ?
C63B C62B H62D 109.4 . . ?
C62A C63A H63A 109.4 . . ?
C62A C63A H63B 109.4 . . ?
C62A C63A C64A 111.0(6) . . ?
H63A C63A H63B 108.0 . . ?
C64A C63A H63A 109.4 . . ?
C64A C63A H63B 109.4 . . ?
C62B C63B H63C 109.2 . . ?
C62B C63B H63D 109.2 . . ?
C62B C63B C64B 112.0(10) . . ?
H63C C63B H63D 107.9 . . ?
C64B C63B H63C 109.2 . . ?
C64B C63B H63D 109.2 . . ?
C59A C64A C63A 110.7(5) . . ?
C59A C64A H64A 109.5 . . ?
C59A C64A H64B 109.5 . . ?
C63A C64A H64A 109.5 . . ?
C63A C64A H64B 109.5 . . ?
H64A C64A H64B 108.1 . . ?
C59B C64B C63B 109.8(10) . . ?
C59B C64B H64C 109.7 . . ?
C59B C64B H64D 109.7 . . ?
C63B C64B H64C 109.7 . . ?
C63B C64B H64D 109.7 . . ?
H64C C64B H64D 108.2 . . ?

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 C1A C2A 174.3(4) . . . . ?
Cu1 S1 C1A C6A 52.5(4) . . . . ?
Cu1 S1 C1B C2B -179.8(8) . . . . ?
Cu1 S1 C1B C6B -54.3(10) . . . . ?
Cu1 S1 C7 C8 -160.4(4) . . . . ?
Cu2 S8 C58 C57 159.4(3) 1_666 . . . ?
Cu2 S8 C59A C60A 174.4(4) 1_666 . . . ?
Cu2 S8 C59A C64A 47.8(6) 1_666 . . . ?
Cu2 S8 C59B C60B -97.8(7) 1_666 . . . ?
Cu2 S8 C59B C64B 23.3(10) 1_666 . . . ?
Cu3 S2 C10 C9 157.7(3) 1_455 . . . ?
Cu3 S2 C11 C12 33.7(4) 1_455 . . . ?
Cu3 S2 C11 C16 -90.4(3) 1_455 . . . ?
Cu4 S3 C17A C18A 30.8(5) . . . . ?
Cu4 S3 C17A C22A -91.7(4) . . . . ?
Cu4 S3 C17B C18B 49.1(9) . . . . ?
Cu4 S3 C17B C22B 172.4(8) . . . . ?
Cu4 S3 C23 C24 150.9(3) . . . . ?
Cu5 S5 C33 C34 85.4(3) . . . . ?
Cu5 S5 C33 C38 -39.0(4) . . . . ?
Cu5 S5 C39 C40 -172.9(3) . . . . ?
Cu6 S4 C26 C25 -165.3(4) . . . . ?
Cu6 S4 C27 C28A 173.2(4) . . . . ?
Cu6 S4 C27 C28B 99.7(7) . . . . ?
Cu6 S4 C27 C32A 44.6(5) . . . . ?
Cu6 S4 C27 C32B -33.1(9) . . . . ?
Cu7 S6 C42 C41 139.1(4) 1_455 . . . ?
Cu7 S6 C43 C44 173.1(3) 1_455 . . . ?
Cu7 S6 C43 C48 45.2(4) 1_455 . . . ?
Cu8 S7 C49A C50A -40.8(5) . . . . ?
Cu8 S7 C49A C54A -169.6(4) . . . . ?
Cu8 S7 C49B C50B -25(2) . . . . ?
Cu8 S7 C49B C54B 98.3(15) . . . . ?
Cu8 S7 C55 C56 -155.4(3) . . . . ?
S1 C1A C2A C3A -175.3(5) . . . . ?
S1 C1A C6A C5A 178.0(5) . . . . ?
S1 C1B C2B C3B 178.1(10) . . . . ?
S1 C1B C6B C5B -178.4(11) . . . . ?
S2 C11 C12 C13 -179.6(4) . . . . ?
S2 C11 C16 C15 -178.7(3) . . . . ?
S3 C17A C18A C19A -175.7(4) . . . . ?
S3 C17A C22A C21A -177.8(5) . . . . ?
S3 C17B C18B C19B 173.2(9) . . . . ?
S3 C17B C22B C21B -173.6(11) . . . . ?
S4 C27 C28A C29A 178.6(5) . . . . ?
S4 C27 C28B C29B 176.5(10) . . . . ?
S4 C27 C32A C31A -172.8(6) . . . . ?
S4 C27 C32B C31B 178.6(10) . . . . ?
S5 C33 C34 C35 178.0(3) . . . . ?
S5 C33 C38 C37 179.3(4) . . . . ?
S6 C43 C44 C45 175.4(3) . . . . ?
S6 C43 C48 C47 -177.5(3) . . . . ?
S7 C49A C50A C51A 177.2(5) . . . . ?
S7 C49A C54A C53A -176.6(4) . . . . ?
S7 C49B C50B C51B 168.6(16) . . . . ?
S7 C49B C54B C53B -179(2) . . . . ?
S8 C59A C60A C61A 178.4(5) . . . . ?
S8 C59A C64A C63A -179.0(5) . . . . ?
S8 C59B C60B C61B 175.7(8) . . . . ?
S8 C59B C64B C63B -171.6(8) . . . . ?
C1A S1 C7 C8 88.7(4) . . . . ?
C1A C2A C3A C4A 54.7(8) . . . . ?
C1B S1 C7 C8 76.7(6) . . . . ?
C1B C2B C3B C4B -55.2(17) . . . . ?
C2A C1A C6A C5A 57.4(7) . . . . ?
C2A C3A C4A C5A -56.2(10) . . . . ?
C2B C1B C6B C5B -52.8(16) . . . . ?
C2B C3B C4B C5B 56(2) . . . . ?
C3A C4A C5A C6A 57.5(10) . . . . ?
C3B C4B C5B C6B -56(2) . . . . ?
C4A C5A C6A C1A -58.1(9) . . . . ?
C4B C5B C6B C1B 55(2) . . . . ?
C6A C1A C2A C3A -55.2(7) . . . . ?
C6B C1B C2B C3B 54.1(15) . . . . ?
C7 S1 C1A C2A -84.3(4) . . . . ?
C7 S1 C1A C6A 153.9(4) . . . . ?
C7 S1 C1B C2B -63.4(10) . . . . ?
C7 S1 C1B C6B 62.1(10) . . . . ?
C10 S2 C11 C12 -78.3(4) . . . . ?
C10 S2 C11 C16 157.5(3) . . . . ?
C11 S2 C10 C9 -82.6(3) . . . . ?
C11 C12 C13 C14 56.2(7) . . . . ?
C12 C11 C16 C15 56.8(5) . . . . ?
C12 C13 C14 C15 -56.0(8) . . . . ?
C13 C14 C15 C16 55.3(8) . . . . ?
C14 C15 C16 C11 -54.6(7) . . . . ?
C16 C11 C12 C13 -57.3(6) . . . . ?
C17A S3 C23 C24 -91.2(4) . . . . ?
C17A C18A C19A C20A 54.5(8) . . . . ?
C17B S3 C23 C24 -94.8(6) . . . . ?
C17B C18B C19B C20B -54.7(16) . . . . ?
C18A C17A C22A C21A 57.3(7) . . . . ?
C18A C19A C20A C21A -54.8(8) . . . . ?
C18B C17B C22B C21B -52.5(17) . . . . ?
C18B C19B C20B C21B 55.4(19) . . . . ?
C19A C20A C21A C22A 56.1(8) . . . . ?
C19B C20B C21B C22B -54(2) . . . . ?
C20A C21A C22A C17A -57.1(8) . . . . ?
C20B C21B C22B C17B 51(2) . . . . ?
C22A C17A C18A C19A -55.9(7) . . . . ?
C22B C17B C18B C19B 54.7(15) . . . . ?
C23 S3 C17A C18A -74.5(5) . . . . ?
C23 S3 C17A C22A 163.0(4) . . . . ?
C23 S3 C17B C18B -65.1(10) . . . . ?
C23 S3 C17B C22B 58.3(10) . . . . ?
C26 S4 C27 C28A -80.4(5) . . . . ?
C26 S4 C27 C28B -153.9(7) . . . . ?
C26 S4 C27 C32A 151.0(5) . . . . ?
C26 S4 C27 C32B 73.3(8) . . . . ?
C27 S4 C26 C25 81.3(5) . . . . ?
C27 C28A C29A C30A 53.8(9) . . . . ?
C27 C28B C29B C30B 46.9(18) . . . . ?
C28A C27 C32A C31A 57.9(9) . . . . ?
C28A C29A C30A C31A -54.4(11) . . . . ?
C28B C27 C32B C31B 47.5(15) . . . . ?
C28B C29B C30B C31B -56(2) . . . . ?
C29A C30A C31A C32A 55.9(12) . . . . ?
C29B C30B C31B C32B 59(2) . . . . ?
C30A C31A C32A C27 -55.7(11) . . . . ?
C30B C31B C32B C27 -56.2(19) . . . . ?
C32A C27 C28A C29A -55.5(8) . . . . ?
C32B C27 C28B C29B -43.5(15) . . . . ?
C33 S5 C39 C40 69.5(4) . . . . ?
C33 C34 C35 C36 56.3(5) . . . . ?
C34 C33 C38 C37 56.6(6) . . . . ?
C34 C35 C36 C37 -56.4(6) . . . . ?
C35 C36 C37 C38 55.9(6) . . . . ?
C36 C37 C38 C33 -56.0(7) . . . . ?
C38 C33 C34 C35 -56.6(5) . . . . ?
C39 S5 C33 C34 -165.0(3) . . . . ?
C39 S5 C33 C38 70.6(4) . . . . ?
C42 S6 C43 C44 61.4(4) . . . . ?
C42 S6 C43 C48 -66.4(4) . . . . ?
C43 S6 C42 C41 -105.3(5) . . . . ?
C43 C44 C45 C46 55.7(6) . . . . ?
C44 C43 C48 C47 55.0(6) . . . . ?
C44 C45 C46 C47 -55.7(8) . . . . ?
C45 C46 C47 C48 54.2(7) . . . . ?
C46 C47 C48 C43 -54.1(5) . . . . ?
C48 C43 C44 C45 -55.5(6) . . . . ?
C49A S7 C55 C56 91.0(4) . . . . ?
C49A C50A C51A C52A 57.2(11) . . . . ?
C49B S7 C55 C56 89.2(7) . . . . ?
C49B C50B C51B C52B -53(3) . . . . ?
C50A C49A C54A C53A 53.1(7) . . . . ?
C50A C51A C52A C53A -58.6(10) . . . . ?
C50B C49B C54B C53B -51(3) . . . . ?
C50B C51B C52B C53B 54(3) . . . . ?
C51A C52A C53A C54A 58.2(8) . . . . ?
C51B C52B C53B C54B -49(4) . . . . ?
C52A C53A C54A C49A -54.9(7) . . . . ?
C52B C53B C54B C49B 48(3) . . . . ?
C54A C49A C50A C51A -54.9(8) . . . . ?
C54B C49B C50B C51B 53(3) . . . . ?
C55 S7 C49A C50A 65.8(5) . . . . ?
C55 S7 C49A C54A -63.0(5) . . . . ?
C55 S7 C49B C50B 71.4(17) . . . . ?
C55 S7 C49B C54B -165.7(15) . . . . ?
C58 S8 C59A C60A 62.6(5) . . . . ?
C58 S8 C59A C64A -64.0(6) . . . . ?
C58 S8 C59B C60B 156.4(8) . . . . ?
C58 S8 C59B C64B -82.5(8) . . . . ?
C59A S8 C58 C57 -88.6(4) . . . . ?
C59A C60A C61A C62A 55.1(8) . . . . ?
C59B S8 C58 C57 -79.2(5) . . . . ?
C59B C60B C61B C62B -55.6(13) . . . . ?
C60A C59A C64A C63A 55.3(8) . . . . ?
C60A C61A C62A C63A -56.7(8) . . . . ?
C60B C59B C64B C63B -54.7(13) . . . . ?
C60B C61B C62B C63B 56.3(14) . . . . ?
C61A C62A C63A C64A 56.7(8) . . . . ?
C61B C62B C63B C64B -56.4(14) . . . . ?
C62A C63A C64A C59A -55.8(9) . . . . ?
C62B C63B C64B C59B 55.2(13) . . . . ?
C64A C59A C60A C61A -54.5(8) . . . . ?
C64B C59B C60B C61B 56.0(13) . . . . ?

####################################################################### 
# 
# 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_CP2D1_180K
_database_code_depnum_ccdc_archive 'CCDC 2326503'
loop_
_audit_author_name
_audit_author_address
'Carsten Strohmann'
;Technische Universitat Dortmund
Germany
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-04-03
_diffrn_radiation_xray_symbol    K-L~3~
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_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
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C16 H26 Cu I S2'
_chemical_formula_moiety         'C16 H26 Cu I S2'
_chemical_formula_weight         472.93
_chemical_melting_point          ?
_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'
_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, 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                   31.8836(12)
_cell_length_b                   10.1900(4)
_cell_length_c                   22.9758(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.8390(10)
_cell_angle_gamma                90
_cell_volume                     7411.6(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    180.0(1)
_cell_measurement_reflns_used    9475
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      40.380
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.247
_exptl_absorpt_coefficient_mu    3.060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4281
_exptl_absorpt_correction_T_max  0.5704
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0832 before and 0.0522 after correction. The Ratio of minimum to maximum transmission is 0.7505. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.321
_shelx_estimated_absorpt_T_max   0.519
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      180.0(1)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_type              ?
_diffrn_source_target            Mo
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS with Photon 2'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            85592
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_theta_min         2.706
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8493
_reflns_number_gt                8322
_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       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0150P)²+8.4777P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8493
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0165
_refine_ls_wR_factor_ref         0.0403
_refine_ls_wR_factor_gt          0.0401
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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 -0.69034(2) -0.15350(2) -0.46218(2) 0.02541(3) Uani 1 1 d . . . . .
Cu1 Cu -0.73552(2) -0.37030(2) -0.47162(2) 0.02435(4) Uani 1 1 d . . . . .
S1 S -0.74434(2) -1.10547(4) -0.62273(2) 0.02063(7) Uani 1 1 d . . . . .
S2 S -0.70182(2) -0.55462(4) -0.50307(2) 0.02190(7) Uani 1 1 d . . . . .
C1 C -0.78456(5) -1.01392(16) -0.67026(7) 0.0272(3) Uani 1 1 d . . . . .
H1 H -0.788468 -0.926216 -0.652141 0.033 Uiso 1 1 calc R U . . .
C2 C -0.82607(5) -1.08915(19) -0.67349(7) 0.0314(4) Uani 1 1 d . . . . .
H2A H -0.831954 -1.110759 -0.633242 0.038 Uiso 1 1 calc R U . . .
H2B H -0.849242 -1.032302 -0.691519 0.038 Uiso 1 1 calc R U . . .
C3 C -0.82550(6) -1.21510(18) -0.70880(8) 0.0342(4) Uani 1 1 d . . . . .
H3A H -0.805237 -1.277509 -0.687825 0.041 Uiso 1 1 calc R U . . .
H3B H -0.853878 -1.255885 -0.712473 0.041 Uiso 1 1 calc R U . . .
C4 C -0.81304(6) -1.1894(2) -0.76945(8) 0.0377(4) Uani 1 1 d . . . . .
H4A H -0.811383 -1.273723 -0.790440 0.045 Uiso 1 1 calc R U . . .
H4B H -0.834926 -1.134652 -0.791993 0.045 Uiso 1 1 calc R U . . .
C5 C -0.77075(6) -1.1200(2) -0.76591(8) 0.0405(4) Uani 1 1 d . . . . .
H5A H -0.764035 -1.100482 -0.805989 0.049 Uiso 1 1 calc R U . . .
H5B H -0.748381 -1.178246 -0.746753 0.049 Uiso 1 1 calc R U . . .
C6 C -0.77146(6) -0.9930(2) -0.73136(8) 0.0390(4) Uani 1 1 d . . . . .
H6A H -0.791404 -0.930954 -0.753240 0.047 Uiso 1 1 calc R U . . .
H6B H -0.743004 -0.952752 -0.727644 0.047 Uiso 1 1 calc R U . . .
C7 C -0.70117(5) -0.98683(16) -0.61466(7) 0.0247(3) Uani 1 1 d . . . . .
H7A H -0.677751 -1.022258 -0.586944 0.030 Uiso 1 1 calc R U . . .
H7B H -0.690519 -0.974830 -0.653056 0.030 Uiso 1 1 calc R U . . .
C8 C -0.71379(5) -0.85960(16) -0.59342(7) 0.0256(3) Uani 1 1 d . . . . .
C9 C -0.72646(5) -0.75793(16) -0.57666(7) 0.0250(3) Uani 1 1 d . . . . .
C10 C -0.74171(5) -0.63501(15) -0.55426(7) 0.0243(3) Uani 1 1 d . . . . .
H10A H -0.766973 -0.652938 -0.534314 0.029 Uiso 1 1 calc R U . . .
H10B H -0.750239 -0.575207 -0.587525 0.029 Uiso 1 1 calc R U . . .
C11 C -0.66341(5) -0.50905(15) -0.55274(7) 0.0225(3) Uani 1 1 d . . . . .
H11 H -0.657142 -0.588315 -0.575868 0.027 Uiso 1 1 calc R U . . .
C12 C -0.67996(5) -0.40127(17) -0.59530(7) 0.0267(3) Uani 1 1 d . . . . .
H12A H -0.689885 -0.326533 -0.573049 0.032 Uiso 1 1 calc R U . . .
H12B H -0.704343 -0.435018 -0.621776 0.032 Uiso 1 1 calc R U . . .
C13 C -0.64590(6) -0.35370(19) -0.63176(8) 0.0346(4) Uani 1 1 d . . . . .
H13A H -0.638593 -0.425334 -0.657864 0.041 Uiso 1 1 calc R U . . .
H13B H -0.656965 -0.279164 -0.656631 0.041 Uiso 1 1 calc R U . . .
C14 C -0.60649(6) -0.3107(2) -0.59280(9) 0.0419(4) Uani 1 1 d . . . . .
H14A H -0.613214 -0.233980 -0.569165 0.050 Uiso 1 1 calc R U . . .
H14B H -0.584559 -0.283892 -0.617491 0.050 Uiso 1 1 calc R U . . .
C15 C -0.58961(6) -0.4213(2) -0.55224(9) 0.0395(4) Uani 1 1 d . . . . .
H15A H -0.564459 -0.390308 -0.526487 0.047 Uiso 1 1 calc R U . . .
H15B H -0.580828 -0.495461 -0.575867 0.047 Uiso 1 1 calc R U . . .
C16 C -0.62315(5) -0.46857(19) -0.51452(8) 0.0309(4) Uani 1 1 d . . . . .
H16A H -0.612010 -0.544185 -0.490401 0.037 Uiso 1 1 calc R U . . .
H16B H -0.629632 -0.397316 -0.487696 0.037 Uiso 1 1 calc R U . . .
I2 I -0.43685(2) -0.45355(2) -0.27697(2) 0.02705(3) Uani 1 1 d . . . . .
Cu2 Cu -0.500000 -0.59858(3) -0.250000 0.03003(6) Uani 1 2 d S T P . .
Cu3 Cu -0.500000 -0.30644(3) -0.250000 0.03035(6) Uani 1 2 d S T P . .
S3 S -0.52088(2) -0.73387(5) -0.33024(2) 0.03209(9) Uani 1 1 d . . . . .
S4 S -0.52594(2) -0.17226(5) -0.32956(2) 0.03387(9) Uani 1 1 d . . . . .
C17 C -0.57809(5) -0.74687(16) -0.33189(7) 0.0264(3) Uani 1 1 d . . . . .
H17 H -0.589971 -0.656818 -0.328231 0.032 Uiso 1 1 calc R U . . .
C18 C -0.58648(6) -0.82686(19) -0.27853(8) 0.0352(4) Uani 1 1 d . . . . .
H18A H -0.573404 -0.782890 -0.242427 0.042 Uiso 1 1 calc R U . . .
H18B H -0.573560 -0.914872 -0.280434 0.042 Uiso 1 1 calc R U . . .
C19 C -0.63400(7) -0.8409(2) -0.27638(9) 0.0446(5) Uani 1 1 d . . . . .
H19A H -0.639000 -0.897217 -0.242769 0.053 Uiso 1 1 calc R U . . .
H19B H -0.646337 -0.753529 -0.270392 0.053 Uiso 1 1 calc R U . . .
C20 C -0.65571(7) -0.9009(2) -0.33274(9) 0.0486(5) Uani 1 1 d . . . . .
H20A H -0.645631 -0.992084 -0.336562 0.058 Uiso 1 1 calc R U . . .
H20B H -0.686578 -0.903884 -0.331077 0.058 Uiso 1 1 calc R U . . .
C21 C -0.64661(6) -0.8217(2) -0.38571(9) 0.0392(4) Uani 1 1 d . . . . .
H21A H -0.659168 -0.733194 -0.383794 0.047 Uiso 1 1 calc R U . . .
H21B H -0.659862 -0.865067 -0.421859 0.047 Uiso 1 1 calc R U . . .
C22 C -0.59921(5) -0.80900(18) -0.38821(7) 0.0308(3) Uani 1 1 d . . . . .
H22A H -0.586906 -0.896841 -0.393367 0.037 Uiso 1 1 calc R U . . .
H22B H -0.594044 -0.754043 -0.422165 0.037 Uiso 1 1 calc R U . . .
C23 C -0.51550(6) -0.6310(2) -0.39391(8) 0.0397(4) Uani 1 1 d . . . . .
H23A H -0.485107 -0.617768 -0.397148 0.048 Uiso 1 1 calc R U . . .
H23B H -0.528057 -0.677263 -0.429685 0.048 Uiso 1 1 calc R U . . .
C24 C -0.53568(6) -0.5036(2) -0.39115(7) 0.0361(4) Uani 1 1 d . . . . .
C25 C -0.55153(6) -0.4004(2) -0.38448(8) 0.0371(4) Uani 1 1 d . . . . .
C26 C -0.56678(6) -0.2707(2) -0.37204(9) 0.0432(5) Uani 1 1 d . . . . .
H26A H -0.591429 -0.278979 -0.349854 0.052 Uiso 1 1 calc R U . . .
H26B H -0.576228 -0.225339 -0.409407 0.052 Uiso 1 1 calc R U . . .
C27 C -0.48254(6) -0.17953(18) -0.37465(7) 0.0306(3) Uani 1 1 d . . . . .
H27 H -0.471537 -0.271505 -0.373611 0.037 Uiso 1 1 calc R U . . .
C28 C -0.49446(7) -0.1411(2) -0.43833(8) 0.0428(5) Uani 1 1 d . . . . .
H28A H -0.505658 -0.050353 -0.440643 0.051 Uiso 1 1 calc R U . . .
H28B H -0.516712 -0.200600 -0.456836 0.051 Uiso 1 1 calc R U . . .
C29 C -0.45531(8) -0.1500(2) -0.47059(9) 0.0474(5) Uani 1 1 d . . . . .
H29A H -0.445313 -0.242072 -0.470064 0.057 Uiso 1 1 calc R U . . .
H29B H -0.462838 -0.123785 -0.511998 0.057 Uiso 1 1 calc R U . . .
C30 C -0.42016(10) -0.0627(3) -0.44268(12) 0.0707(8) Uani 1 1 d . . . . .
H30A H -0.394789 -0.074513 -0.463139 0.085 Uiso 1 1 calc R U . . .
H30B H -0.429020 0.030256 -0.446879 0.085 Uiso 1 1 calc R U . . .
C31 C -0.40936(8) -0.0951(4) -0.37845(11) 0.0715(9) Uani 1 1 d . . . . .
H31A H -0.388086 -0.031696 -0.360565 0.086 Uiso 1 1 calc R U . . .
H31B H -0.396675 -0.183809 -0.374682 0.086 Uiso 1 1 calc R U . . .
C32 C -0.44789(7) -0.0909(2) -0.34530(9) 0.0458(5) Uani 1 1 d . . . . .
H32A H -0.458488 0.000334 -0.344395 0.055 Uiso 1 1 calc R U . . .
H32B H -0.439881 -0.119928 -0.304364 0.055 Uiso 1 1 calc R U . . .


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 2.6322(2) . ?
I1 Cu1 2.6654(2) 7_344 ?
Cu1 Cu1 2.8770(4) 7_344 ?
Cu1 S1 2.3463(4) 7_334 ?
Cu1 S2 2.3215(4) . ?
S1 C1 1.8368(16) . ?
S1 C7 1.8246(16) . ?
S2 C10 1.8209(16) . ?
S2 C11 1.8305(15) . ?
C1 H1 1.0000 . ?
C1 C2 1.524(2) . ?
C1 C6 1.526(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.520(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.517(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.516(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 1.459(2) . ?
C8 C9 1.192(2) . ?
C9 C10 1.459(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 1.0000 . ?
C11 C12 1.522(2) . ?
C11 C16 1.523(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.527(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.518(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.519(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.532(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
I2 Cu2 2.6305(2) . ?
I2 Cu3 2.6424(2) . ?
Cu2 Cu3 2.9769(5) . ?
Cu2 S3 2.3345(5) 2_454 ?
Cu2 S3 2.3345(5) . ?
Cu3 S4 2.3527(5) 2_454 ?
Cu3 S4 2.3527(5) . ?
S3 C17 1.8250(16) . ?
S3 C23 1.824(2) . ?
S4 C26 1.831(2) . ?
S4 C27 1.8262(18) . ?
C17 H17 1.0000 . ?
C17 C18 1.522(2) . ?
C17 C22 1.523(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.529(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.522(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.517(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.525(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.453(3) . ?
C24 C25 1.185(3) . ?
C25 C26 1.448(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 1.0000 . ?
C27 C28 1.519(2) . ?
C27 C32 1.521(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.529(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.513(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.511(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.521(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 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 I1 Cu1 65.784(8) . 7_344 ?
I1 Cu1 I1 114.215(8) . 7_344 ?
I1 Cu1 Cu1 56.553(7) 7_344 7_344 ?
I1 Cu1 Cu1 57.663(7) . 7_344 ?
S1 Cu1 I1 102.679(11) 7_334 . ?
S1 Cu1 I1 102.418(12) 7_334 7_344 ?
S1 Cu1 Cu1 113.581(14) 7_334 7_344 ?
S2 Cu1 I1 107.939(12) . 7_344 ?
S2 Cu1 I1 115.828(12) . . ?
S2 Cu1 Cu1 133.150(14) . 7_344 ?
S2 Cu1 S1 112.966(15) . 7_334 ?
C1 S1 Cu1 110.75(6) . 7_334 ?
C7 S1 Cu1 105.18(5) . 7_334 ?
C7 S1 C1 100.88(8) . . ?
C10 S2 Cu1 104.56(5) . . ?
C10 S2 C11 100.32(7) . . ?
C11 S2 Cu1 110.95(5) . . ?
S1 C1 H1 108.6 . . ?
C2 C1 S1 108.32(12) . . ?
C2 C1 H1 108.6 . . ?
C2 C1 C6 110.90(14) . . ?
C6 C1 S1 111.70(12) . . ?
C6 C1 H1 108.6 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 112.67(14) . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.45(16) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C3 111.10(14) . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 C6 110.89(16) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C1 C6 H6A 109.1 . . ?
C1 C6 H6B 109.1 . . ?
C5 C6 C1 112.58(15) . . ?
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 176.23(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 108.5 . . ?
C12 C11 S2 112.14(11) . . ?
C12 C11 H11 108.5 . . ?
C12 C11 C16 112.26(13) . . ?
C16 C11 S2 106.84(11) . . ?
C16 C11 H11 108.5 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C11 C12 C13 111.49(14) . . ?
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 111.16(15) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 C15 110.83(16) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C14 C15 C16 111.10(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 68.745(9) . . ?
I2 Cu2 I2 111.635(13) 2_454 . ?
I2 Cu2 Cu3 55.818(6) 2_454 . ?
I2 Cu2 Cu3 55.818(6) . . ?
S3 Cu2 I2 111.315(11) . 2_454 ?
S3 Cu2 I2 107.462(11) 2_454 2_454 ?
S3 Cu2 I2 107.460(11) . . ?
S3 Cu2 I2 111.314(11) 2_454 . ?
S3 Cu2 Cu3 126.193(13) . . ?
S3 Cu2 Cu3 126.194(14) 2_454 . ?
S3 Cu2 S3 107.61(3) 2_454 . ?
I2 Cu3 I2 110.874(13) 2_454 . ?
I2 Cu3 Cu2 55.437(7) . . ?
I2 Cu3 Cu2 55.436(6) 2_454 . ?
S4 Cu3 I2 107.741(12) . 2_454 ?
S4 Cu3 I2 110.774(11) . . ?
S4 Cu3 I2 110.775(11) 2_454 2_454 ?
S4 Cu3 I2 107.741(12) 2_454 . ?
S4 Cu3 Cu2 125.532(14) . . ?
S4 Cu3 Cu2 125.533(14) 2_454 . ?
S4 Cu3 S4 108.94(3) . 2_454 ?
C17 S3 Cu2 104.45(5) . . ?
C23 S3 Cu2 104.40(6) . . ?
C23 S3 C17 102.37(9) . . ?
C26 S4 Cu3 104.93(7) . . ?
C27 S4 Cu3 101.37(6) . . ?
C27 S4 C26 102.37(9) . . ?
S3 C17 H17 108.6 . . ?
C18 C17 S3 107.05(12) . . ?
C18 C17 H17 108.6 . . ?
C18 C17 C22 111.06(14) . . ?
C22 C17 S3 112.78(12) . . ?
C22 C17 H17 108.6 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C17 C18 C19 110.24(15) . . ?
H18A C18 H18B 108.1 . . ?
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 111.25(17) . . ?
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 110.96(17) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C20 C21 C22 111.13(17) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C17 C22 C21 110.06(14) . . ?
C17 C22 H22A 109.6 . . ?
C17 C22 H22B 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.2 . . ?
S3 C23 H23A 108.9 . . ?
S3 C23 H23B 108.9 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 S3 113.20(13) . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C25 C24 C23 175.09(19) . . ?
C24 C25 C26 173.73(19) . . ?
S4 C26 H26A 109.3 . . ?
S4 C26 H26B 109.3 . . ?
C25 C26 S4 111.78(13) . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
S4 C27 H27 108.2 . . ?
C28 C27 S4 114.60(13) . . ?
C28 C27 H27 108.2 . . ?
C28 C27 C32 111.05(16) . . ?
C32 C27 S4 106.48(13) . . ?
C32 C27 H27 108.2 . . ?
C27 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
C27 C28 C29 109.05(17) . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 H28A 109.9 . . ?
C29 C28 H28B 109.9 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 C28 111.47(19) . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 C29 110.9(2) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C30 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
C30 C31 C32 112.3(2) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C27 C32 H32A 109.6 . . ?
C27 C32 H32B 109.6 . . ?
C31 C32 C27 110.38(17) . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 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 C1 C2 -59.46(11) 7_334 . . . ?
Cu1 S1 C1 C6 178.11(11) 7_334 . . . ?
Cu1 S1 C7 C8 -60.79(12) 7_334 . . . ?
Cu1 S2 C10 C9 -177.27(10) . . . . ?
Cu1 S2 C11 C12 -40.64(12) . . . . ?
Cu1 S2 C11 C16 82.76(11) . . . . ?
S1 C1 C2 C3 -71.05(16) . . . . ?
S1 C1 C6 C5 68.33(18) . . . . ?
S2 C11 C12 C13 173.65(12) . . . . ?
S2 C11 C16 C15 -176.95(13) . . . . ?
C1 S1 C7 C8 54.41(13) . . . . ?
C1 C2 C3 C4 -54.0(2) . . . . ?
C2 C1 C6 C5 -52.6(2) . . . . ?
C2 C3 C4 C5 55.9(2) . . . . ?
C3 C4 C5 C6 -56.4(2) . . . . ?
C4 C5 C6 C1 55.2(2) . . . . ?
C6 C1 C2 C3 51.87(19) . . . . ?
C7 S1 C1 C2 -170.43(11) . . . . ?
C7 S1 C1 C6 67.14(13) . . . . ?
C10 S2 C11 C12 69.45(12) . . . . ?
C10 S2 C11 C16 -167.16(11) . . . . ?
C11 S2 C10 C9 67.71(12) . . . . ?
C11 C12 C13 C14 -54.6(2) . . . . ?
C12 C11 C16 C15 -53.62(19) . . . . ?
C12 C13 C14 C15 56.8(2) . . . . ?
C13 C14 C15 C16 -57.4(2) . . . . ?
C14 C15 C16 C11 55.5(2) . . . . ?
C16 C11 C12 C13 53.35(18) . . . . ?
Cu2 S3 C17 C18 -68.98(12) . . . . ?
Cu2 S3 C17 C22 168.58(11) . . . . ?
Cu2 S3 C23 C24 -49.88(14) . . . . ?
Cu3 S4 C26 C25 -50.74(15) . . . . ?
Cu3 S4 C27 C28 160.65(13) . . . . ?
Cu3 S4 C27 C32 -76.16(14) . . . . ?
S3 C17 C18 C19 179.38(13) . . . . ?
S3 C17 C22 C21 177.82(13) . . . . ?
S4 C27 C28 C29 179.38(14) . . . . ?
S4 C27 C32 C31 177.6(2) . . . . ?
C17 S3 C23 C24 58.78(15) . . . . ?
C17 C18 C19 C20 55.9(2) . . . . ?
C18 C17 C22 C21 57.7(2) . . . . ?
C18 C19 C20 C21 -55.7(3) . . . . ?
C19 C20 C21 C22 56.3(2) . . . . ?
C20 C21 C22 C17 -57.1(2) . . . . ?
C22 C17 C18 C19 -57.1(2) . . . . ?
C23 S3 C17 C18 -177.61(12) . . . . ?
C23 S3 C17 C22 59.95(14) . . . . ?
C26 S4 C27 C28 52.40(16) . . . . ?
C26 S4 C27 C32 175.59(15) . . . . ?
C27 S4 C26 C25 54.76(16) . . . . ?
C27 C28 C29 C30 -58.2(3) . . . . ?
C28 C27 C32 C31 -57.1(3) . . . . ?
C28 C29 C30 C31 56.0(3) . . . . ?
C29 C30 C31 C32 -54.0(4) . . . . ?
C30 C31 C32 C27 54.5(3) . . . . ?
C32 C27 C28 C29 58.7(2) . . . . ?

####################################################################### 
# 
# 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_CP10
_database_code_depnum_ccdc_archive 'CCDC 2326266'
loop_
_audit_author_name
_audit_author_address
'Yoann Rousselin'
;ICMUB Universite de Bourgogne
France
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-04-03
_diffrn_radiation_xray_symbol    K-L~3~
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_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:
 C5(H5A,H5B), C11(H11A,H11B)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C12 H22 Br2 Cu S2'
_chemical_formula_moiety         'C12 H22 Br2 Cu S2'
_chemical_formula_weight         453.77
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -y, -z'

_cell_length_a                   9.1382(11)
_cell_length_b                   9.9911(8)
_cell_length_c                   11.2700(10)
_cell_angle_alpha                65.156(4)
_cell_angle_beta                 70.131(4)
_cell_angle_gamma                84.401(5)
_cell_volume                     876.92(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    660
_cell_measurement_theta_min      3.67
_cell_measurement_theta_max      23.23
_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.508
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.138
_exptl_absorpt_coefficient_mu    6.020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3655
_exptl_absorpt_correction_T_max  0.5633
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1239 before and 0.0472 after correction.
The Ratio of minimum to maximum transmission is 0.6489.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.150
_shelx_estimated_absorpt_T_max   0.490
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_type              ?
_diffrn_source_target            Mo
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            33300
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_theta_min         2.110
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4027
_reflns_number_gt                3798
_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       ?
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0182P)²+1.1017P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4027
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0197
_refine_ls_wR_factor_ref         0.0479
_refine_ls_wR_factor_gt          0.0470
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.505
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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 0.15267(3) 0.30015(2) 1.04064(2) 0.03480(7) Uani 1 1 d . . . . .
Br2 Br 0.69949(2) 0.63327(2) 0.41863(2) 0.01528(5) Uani 1 1 d . . . . .
Cu1 Cu 0.41213(3) 0.62202(2) 0.51247(2) 0.01460(6) Uani 1 1 d . . . . .
S1 S 0.34773(6) 0.58991(5) 0.74098(5) 0.01676(10) Uani 1 1 d . . . . .
S2 S 0.35081(5) 0.81416(5) 0.33725(5) 0.01498(9) Uani 1 1 d . . . . .
C1 C 0.3847(3) 0.7578(2) 0.7594(2) 0.0233(4) Uani 1 1 d . . . . .
C2 C 0.3169(3) 0.8919(3) 0.6699(3) 0.0334(5) Uani 1 1 d . . . . .
H2A H 0.360323 0.905072 0.573142 0.050 Uiso 1 1 calc R U . . .
H2B H 0.343425 0.980167 0.677364 0.050 Uiso 1 1 calc R U . . .
H2C H 0.203339 0.876774 0.701799 0.050 Uiso 1 1 calc R U . . .
C3 C 0.5623(3) 0.7751(3) 0.7090(3) 0.0317(5) Uani 1 1 d . . . . .
H3A H 0.603386 0.687303 0.767324 0.048 Uiso 1 1 calc R U . . .
H3B H 0.593667 0.862645 0.714724 0.048 Uiso 1 1 calc R U . . .
H3C H 0.603872 0.786313 0.612743 0.048 Uiso 1 1 calc R U . . .
C4 C 0.3176(3) 0.7330(3) 0.9116(2) 0.0381(6) Uani 1 1 d . . . . .
H4A H 0.203564 0.724433 0.941749 0.057 Uiso 1 1 calc R U . . .
H4B H 0.350014 0.816702 0.922343 0.057 Uiso 1 1 calc R U . . .
H4C H 0.356047 0.641951 0.968157 0.057 Uiso 1 1 calc R U . . .
C5 C 0.1374(2) 0.5578(2) 0.80594(19) 0.0187(4) Uani 1 1 d . . . . .
H5A H 0.090381 0.654400 0.773263 0.022 Uiso 1 1 calc R U . . .
H5B H 0.110886 0.498598 0.763535 0.022 Uiso 1 1 calc R U . . .
C6 C 0.0623(2) 0.4813(2) 0.9595(2) 0.0181(4) Uani 1 1 d . . . . .
C7 C 0.1559(2) 0.7807(2) 0.3348(2) 0.0176(4) Uani 1 1 d . . . . .
C8 C 0.1070(3) 0.9220(3) 0.2355(2) 0.0308(5) Uani 1 1 d . . . . .
H8A H 0.107594 1.002209 0.263688 0.046 Uiso 1 1 calc R U . . .
H8B H 0.001812 0.905649 0.237774 0.046 Uiso 1 1 calc R U . . .
H8C H 0.180068 0.948631 0.141201 0.046 Uiso 1 1 calc R U . . .
C9 C 0.0492(2) 0.7441(2) 0.4836(2) 0.0234(4) Uani 1 1 d . . . . .
H9A H 0.076924 0.650190 0.546113 0.035 Uiso 1 1 calc R U . . .
H9B H -0.059364 0.735930 0.489728 0.035 Uiso 1 1 calc R U . . .
H9C H 0.061717 0.822742 0.510308 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1543(3) 0.6528(2) 0.2956(2) 0.0235(4) Uani 1 1 d . . . . .
H10A H 0.218513 0.680932 0.198343 0.035 Uiso 1 1 calc R U . . .
H10B H 0.047050 0.628540 0.308410 0.035 Uiso 1 1 calc R U . . .
H10C H 0.196240 0.566522 0.354658 0.035 Uiso 1 1 calc R U . . .
C11 C 0.4897(2) 0.8126(2) 0.17651(19) 0.0186(4) Uani 1 1 d . . . . .
H11A H 0.594966 0.799399 0.185134 0.022 Uiso 1 1 calc R U . . .
H11B H 0.462286 0.726390 0.165002 0.022 Uiso 1 1 calc R U . . .
C12 C 0.4955(2) 0.9462(2) 0.0517(2) 0.0179(4) Uani 1 1 d . . . . .


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 C6 1.9041(19) . ?
Br2 Cu1 2.4692(4) . ?
Br2 Cu1 2.5405(4) 2_666 ?
Cu1 Cu1 2.8474(5) 2_666 ?
Cu1 S1 2.3225(5) . ?
Cu1 S2 2.2924(5) . ?
S1 C1 1.850(2) . ?
S1 C5 1.817(2) . ?
S2 C7 1.855(2) . ?
S2 C11 1.8301(19) . ?
C1 C2 1.525(3) . ?
C1 C3 1.527(3) . ?
C1 C4 1.528(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.495(3) . ?
C6 C6 1.329(4) 2_567 ?
C7 C8 1.528(3) . ?
C7 C9 1.529(3) . ?
C7 C10 1.521(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.466(3) . ?
C12 C12 1.192(4) 2_675 ?

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 Br2 Cu1 69.258(12) . 2_666 ?
Br2 Cu1 Br2 110.741(12) . 2_666 ?
Br2 Cu1 Cu1 56.551(11) . 2_666 ?
Br2 Cu1 Cu1 54.190(11) 2_666 2_666 ?
S1 Cu1 Br2 93.070(15) . 2_666 ?
S1 Cu1 Br2 106.402(16) . . ?
S1 Cu1 Cu1 107.015(17) . 2_666 ?
S2 Cu1 Br2 102.124(16) . . ?
S2 Cu1 Br2 116.851(16) . 2_666 ?
S2 Cu1 Cu1 125.813(18) . 2_666 ?
S2 Cu1 S1 127.17(2) . . ?
C1 S1 Cu1 113.79(7) . . ?
C5 S1 Cu1 102.63(6) . . ?
C5 S1 C1 105.99(10) . . ?
C7 S2 Cu1 111.40(6) . . ?
C11 S2 Cu1 105.48(6) . . ?
C11 S2 C7 105.47(9) . . ?
C2 C1 S1 111.15(15) . . ?
C2 C1 C3 110.87(19) . . ?
C2 C1 C4 110.8(2) . . ?
C3 C1 S1 103.42(15) . . ?
C3 C1 C4 110.4(2) . . ?
C4 C1 S1 109.97(15) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S1 C5 H5A 108.1 . . ?
S1 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C6 C5 S1 116.85(15) . . ?
C6 C5 H5A 108.1 . . ?
C6 C5 H5B 108.1 . . ?
C5 C6 Br1 113.19(14) . . ?
C6 C6 Br1 118.3(2) 2_567 . ?
C6 C6 C5 128.3(2) 2_567 . ?
C8 C7 S2 109.55(14) . . ?
C8 C7 C9 109.86(17) . . ?
C9 C7 S2 103.68(13) . . ?
C10 C7 S2 111.46(14) . . ?
C10 C7 C8 111.09(18) . . ?
C10 C7 C9 110.96(17) . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S2 C11 H11A 108.6 . . ?
S2 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 S2 114.54(14) . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C12 C12 C11 178.0(3) 2_675 . ?

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 48.80(17) . . . . ?
Cu1 S1 C1 C3 -70.22(15) . . . . ?
Cu1 S1 C1 C4 171.84(16) . . . . ?
Cu1 S1 C5 C6 159.03(13) . . . . ?
Cu1 S2 C7 C8 169.48(13) . . . . ?
Cu1 S2 C7 C9 52.25(14) . . . . ?
Cu1 S2 C7 C10 -67.17(14) . . . . ?
Cu1 S2 C11 C12 -166.58(13) . . . . ?
S1 C5 C6 Br1 -52.91(18) . . . . ?
S1 C5 C6 C6 132.3(3) . . . 2_567 ?
C1 S1 C5 C6 -81.35(16) . . . . ?
C5 S1 C1 C2 -63.22(17) . . . . ?
C5 S1 C1 C3 177.76(14) . . . . ?
C5 S1 C1 C4 59.8(2) . . . . ?
C7 S2 C11 C12 75.42(16) . . . . ?
C11 S2 C7 C8 -76.57(16) . . . . ?
C11 S2 C7 C9 166.20(13) . . . . ?
C11 S2 C7 C10 46.78(16) . . . . ?

####################################################################### 
# 
# 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_CP2D1_100K
_database_code_depnum_ccdc_archive 'CCDC 2326783'
loop_
_audit_author_name
_audit_author_address
'Carsten Strohmann'
;Technische Universitat Dortmund
Germany
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-04-03
_diffrn_radiation_xray_symbol    K-L~3~
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_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
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C16 H26 Cu I S2'
_chemical_formula_moiety         'C16 H26 Cu I S2'
_chemical_formula_weight         472.93
_chemical_melting_point          ?
_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'
_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, 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                   31.839(2)
_cell_length_b                   10.1369(7)
_cell_length_c                   22.8562(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.789(2)
_cell_angle_gamma                90
_cell_volume                     7325.0(9)
_cell_formula_units_Z            16
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    3355
_cell_measurement_theta_min      3.669
_cell_measurement_theta_max      39.815
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.247
_exptl_absorpt_coefficient_mu    3.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4420
_exptl_absorpt_correction_T_max  0.5704
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0821 before and 0.0572 after correction. The Ratio of minimum to maximum transmission is 0.7749. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.317
_shelx_estimated_absorpt_T_max   0.515
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_type              ?
_diffrn_source_target            Mo
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            96786
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_theta_min         2.819
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8412
_reflns_number_gt                8333
_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       ?
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0121P)²+13.0126P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8412
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0161
_refine_ls_wR_factor_ref         0.0389
_refine_ls_wR_factor_gt          0.0388
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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 0.30991(2) 0.84742(2) 0.53775(2) 0.01479(3) Uani 1 1 d . . . . .
Cu1 Cu 0.26437(2) 0.63031(2) 0.52852(2) 0.01404(4) Uani 1 1 d . . . . .
S1 S 0.25552(2) -0.10755(4) 0.37655(2) 0.01244(7) Uani 1 1 d . . . . .
S2 S 0.29802(2) 0.44495(4) 0.49724(2) 0.01293(7) Uani 1 1 d . . . . .
C1 C 0.21524(5) -0.01448(16) 0.32919(7) 0.0161(3) Uani 1 1 d . . . . .
H1 H 0.211628 0.073775 0.347492 0.019 Uiso 1 1 calc R U . . .
C2 C 0.17337(5) -0.08929(18) 0.32627(7) 0.0189(3) Uani 1 1 d . . . . .
H2A H 0.167441 -0.110132 0.366810 0.023 Uiso 1 1 calc R U . . .
H2B H 0.150292 -0.031920 0.307992 0.023 Uiso 1 1 calc R U . . .
C3 C 0.17370(5) -0.21709(17) 0.29102(7) 0.0196(3) Uani 1 1 d . . . . .
H3A H 0.193967 -0.279783 0.312159 0.024 Uiso 1 1 calc R U . . .
H3B H 0.145240 -0.257758 0.287591 0.024 Uiso 1 1 calc R U . . .
C4 C 0.18613(6) -0.19180(18) 0.22959(7) 0.0207(3) Uani 1 1 d . . . . .
H4A H 0.164212 -0.136844 0.206943 0.025 Uiso 1 1 calc R U . . .
H4B H 0.187681 -0.276824 0.208638 0.025 Uiso 1 1 calc R U . . .
C5 C 0.22880(6) -0.12192(19) 0.23277(7) 0.0220(4) Uani 1 1 d . . . . .
H5A H 0.251202 -0.180615 0.251886 0.026 Uiso 1 1 calc R U . . .
H5B H 0.235378 -0.102580 0.192382 0.026 Uiso 1 1 calc R U . . .
C6 C 0.22836(6) 0.00629(18) 0.26752(7) 0.0215(3) Uani 1 1 d . . . . .
H6A H 0.208485 0.068904 0.245557 0.026 Uiso 1 1 calc R U . . .
H6B H 0.256930 0.046199 0.271139 0.026 Uiso 1 1 calc R U . . .
C7 C 0.29893(5) 0.01100(16) 0.38446(7) 0.0153(3) Uani 1 1 d . . . . .
H7A H 0.322386 -0.024859 0.412205 0.018 Uiso 1 1 calc R U . . .
H7B H 0.309520 0.023060 0.345799 0.018 Uiso 1 1 calc R U . . .
C8 C 0.28635(5) 0.13885(16) 0.40595(7) 0.0154(3) Uani 1 1 d . . . . .
C9 C 0.27357(5) 0.24096(16) 0.42300(7) 0.0154(3) Uani 1 1 d . . . . .
C10 C 0.25812(5) 0.36429(16) 0.44570(7) 0.0151(3) Uani 1 1 d . . . . .
H10A H 0.232839 0.345824 0.465746 0.018 Uiso 1 1 calc R U . . .
H10B H 0.249536 0.424592 0.412357 0.018 Uiso 1 1 calc R U . . .
C11 C 0.33655(5) 0.49040(16) 0.44724(7) 0.0138(3) Uani 1 1 d . . . . .
H11 H 0.342851 0.410624 0.424065 0.017 Uiso 1 1 calc R U . . .
C12 C 0.31993(5) 0.59884(16) 0.40434(7) 0.0158(3) Uani 1 1 d . . . . .
H12A H 0.310028 0.674070 0.426692 0.019 Uiso 1 1 calc R U . . .
H12B H 0.295490 0.564884 0.377818 0.019 Uiso 1 1 calc R U . . .
C13 C 0.35406(6) 0.64655(17) 0.36749(7) 0.0200(3) Uani 1 1 d . . . . .
H13A H 0.361451 0.574338 0.341395 0.024 Uiso 1 1 calc R U . . .
H13B H 0.342944 0.721202 0.342347 0.024 Uiso 1 1 calc R U . . .
C14 C 0.39359(6) 0.69046(19) 0.40681(8) 0.0244(4) Uani 1 1 d . . . . .
H14A H 0.386758 0.767493 0.430573 0.029 Uiso 1 1 calc R U . . .
H14B H 0.415571 0.717621 0.382029 0.029 Uiso 1 1 calc R U . . .
C15 C 0.41055(5) 0.57852(19) 0.44775(8) 0.0230(4) Uani 1 1 d . . . . .
H15A H 0.435792 0.609453 0.473559 0.028 Uiso 1 1 calc R U . . .
H15B H 0.419225 0.503848 0.423975 0.028 Uiso 1 1 calc R U . . .
C16 C 0.37693(5) 0.53159(18) 0.48576(7) 0.0185(3) Uani 1 1 d . . . . .
H16A H 0.388048 0.455855 0.510204 0.022 Uiso 1 1 calc R U . . .
H16B H 0.370397 0.603574 0.512533 0.022 Uiso 1 1 calc R U . . .
I2 I 0.56319(2) 0.54874(2) 0.72314(2) 0.01561(3) Uani 1 1 d . . . . .
Cu2 Cu 0.500000 0.40263(3) 0.750000 0.01748(6) Uani 1 2 d S T P . .
Cu3 Cu 0.500000 0.69716(3) 0.750000 0.01759(6) Uani 1 2 d S T P . .
S3 S 0.47932(2) 0.26668(4) 0.66955(2) 0.01903(8) Uani 1 1 d . . . . .
S4 S 0.47411(2) 0.83104(4) 0.66992(2) 0.01993(8) Uani 1 1 d . . . . .
C17 C 0.42196(5) 0.25464(16) 0.66772(7) 0.0157(3) Uani 1 1 d . . . . .
H17 H 0.410215 0.345408 0.671225 0.019 Uiso 1 1 calc R U . . .
C18 C 0.41337(6) 0.17463(18) 0.72167(7) 0.0206(3) Uani 1 1 d . . . . .
H18A H 0.426451 0.219046 0.757890 0.025 Uiso 1 1 calc R U . . .
H18B H 0.426198 0.085963 0.719944 0.025 Uiso 1 1 calc R U . . .
C19 C 0.36568(6) 0.1612(2) 0.72371(8) 0.0254(4) Uani 1 1 d . . . . .
H19A H 0.360532 0.104940 0.757554 0.030 Uiso 1 1 calc R U . . .
H19B H 0.353444 0.249290 0.729619 0.030 Uiso 1 1 calc R U . . .
C20 C 0.34384(6) 0.1007(2) 0.66698(8) 0.0276(4) Uani 1 1 d . . . . .
H20A H 0.353751 0.008797 0.663273 0.033 Uiso 1 1 calc R U . . .
H20B H 0.312913 0.098384 0.668587 0.033 Uiso 1 1 calc R U . . .
C21 C 0.35325(5) 0.18003(19) 0.61346(8) 0.0226(4) Uani 1 1 d . . . . .
H21A H 0.340820 0.269242 0.615233 0.027 Uiso 1 1 calc R U . . .
H21B H 0.339965 0.136396 0.577153 0.027 Uiso 1 1 calc R U . . .
C22 C 0.40085(5) 0.19203(17) 0.61097(7) 0.0179(3) Uani 1 1 d . . . . .
H22A H 0.413056 0.103516 0.605901 0.022 Uiso 1 1 calc R U . . .
H22B H 0.406167 0.247017 0.576812 0.022 Uiso 1 1 calc R U . . .
C23 C 0.48510(6) 0.36985(19) 0.60548(8) 0.0238(4) Uani 1 1 d . . . . .
H23A H 0.515572 0.383275 0.602527 0.029 Uiso 1 1 calc R U . . .
H23B H 0.472731 0.323206 0.569450 0.029 Uiso 1 1 calc R U . . .
C24 C 0.46472(6) 0.4979(2) 0.60817(7) 0.0220(4) Uani 1 1 d . . . . .
C25 C 0.44859(5) 0.60166(19) 0.61469(7) 0.0223(4) Uani 1 1 d . . . . .
C26 C 0.43315(6) 0.7323(2) 0.62713(8) 0.0255(4) Uani 1 1 d . . . . .
H26A H 0.408441 0.723954 0.649405 0.031 Uiso 1 1 calc R U . . .
H26B H 0.423748 0.777930 0.589568 0.031 Uiso 1 1 calc R U . . .
C27 C 0.51777(5) 0.82236(17) 0.62504(7) 0.0186(3) Uani 1 1 d . . . . .
H27 H 0.528848 0.729959 0.626698 0.022 Uiso 1 1 calc R U . . .
C28 C 0.50611(6) 0.85941(19) 0.56065(8) 0.0255(4) Uani 1 1 d . . . . .
H28A H 0.494949 0.950628 0.557747 0.031 Uiso 1 1 calc R U . . .
H28B H 0.483863 0.799258 0.542224 0.031 Uiso 1 1 calc R U . . .
C29 C 0.54555(7) 0.84908(19) 0.52851(8) 0.0276(4) Uani 1 1 d . . . . .
H29A H 0.555719 0.756713 0.529946 0.033 Uiso 1 1 calc R U . . .
H29B H 0.538173 0.873645 0.486633 0.033 Uiso 1 1 calc R U . . .
C30 C 0.58054(8) 0.9389(3) 0.55630(10) 0.0433(6) Uani 1 1 d . . . . .
H30A H 0.571388 1.031988 0.551556 0.052 Uiso 1 1 calc R U . . .
H30B H 0.606060 0.927161 0.535945 0.052 Uiso 1 1 calc R U . . .
C31 C 0.59125(7) 0.9078(3) 0.62141(10) 0.0441(6) Uani 1 1 d . . . . .
H31A H 0.612415 0.972208 0.639197 0.053 Uiso 1 1 calc R U . . .
H31B H 0.604053 0.818855 0.625749 0.053 Uiso 1 1 calc R U . . .
C32 C 0.55237(6) 0.9127(2) 0.65437(8) 0.0282(4) Uani 1 1 d . . . . .
H32A H 0.541647 1.004361 0.654665 0.034 Uiso 1 1 calc R U . . .
H32B H 0.560206 0.884716 0.695713 0.034 Uiso 1 1 calc R U . . .


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 2.6302(3) . ?
I1 Cu1 2.6631(3) 7_566 ?
Cu1 Cu1 2.8535(4) 7_566 ?
Cu1 S1 2.3424(4) 7_556 ?
Cu1 S2 2.3175(4) . ?
S1 C1 1.8382(16) . ?
S1 C7 1.8243(16) . ?
S2 C10 1.8209(16) . ?
S2 C11 1.8314(16) . ?
C1 H1 1.0000 . ?
C1 C2 1.528(2) . ?
C1 C6 1.531(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.526(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.525(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.526(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.524(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.459(2) . ?
C8 C9 1.194(2) . ?
C9 C10 1.461(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 1.0000 . ?
C11 C12 1.525(2) . ?
C11 C16 1.528(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.530(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.524(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.528(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.532(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
I2 Cu2 2.6289(2) . ?
I2 Cu3 2.6421(2) . ?
Cu2 Cu3 2.9856(5) . ?
Cu2 S3 2.3296(5) . ?
Cu2 S3 2.3297(5) 2_656 ?
Cu3 S4 2.3482(5) . ?
Cu3 S4 2.3482(5) 2_656 ?
S3 C17 1.8259(16) . ?
S3 C23 1.8265(19) . ?
S4 C26 1.8323(19) . ?
S4 C27 1.8248(17) . ?
C17 H17 1.0000 . ?
C17 C18 1.527(2) . ?
C17 C22 1.527(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.531(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.526(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.523(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.528(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.456(3) . ?
C24 C25 1.188(3) . ?
C25 C26 1.452(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 1.0000 . ?
C27 C28 1.522(2) . ?
C27 C32 1.526(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.532(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.519(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.520(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.524(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 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 I1 Cu1 65.240(8) . 7_566 ?
I1 Cu1 I1 114.759(8) . 7_566 ?
I1 Cu1 Cu1 56.823(7) 7_566 7_566 ?
I1 Cu1 Cu1 57.936(8) . 7_566 ?
S1 Cu1 I1 102.411(12) 7_556 . ?
S1 Cu1 I1 102.476(13) 7_556 7_566 ?
S1 Cu1 Cu1 113.557(14) 7_556 7_566 ?
S2 Cu1 I1 107.768(12) . 7_566 ?
S2 Cu1 I1 115.632(13) . . ?
S2 Cu1 Cu1 133.121(15) . 7_566 ?
S2 Cu1 S1 113.039(15) . 7_556 ?
C1 S1 Cu1 110.48(5) . 7_556 ?
C7 S1 Cu1 104.94(5) . 7_556 ?
C7 S1 C1 100.83(8) . . ?
C10 S2 Cu1 104.54(5) . . ?
C10 S2 C11 100.18(7) . . ?
C11 S2 Cu1 110.90(5) . . ?
S1 C1 H1 108.6 . . ?
C2 C1 S1 108.38(11) . . ?
C2 C1 H1 108.6 . . ?
C2 C1 C6 111.08(13) . . ?
C6 C1 S1 111.43(12) . . ?
C6 C1 H1 108.6 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 112.58(13) . . ?
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 111.23(14) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C3 C4 C5 111.15(14) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 C4 110.96(14) . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C1 C6 H6A 109.1 . . ?
C1 C6 H6B 109.1 . . ?
C5 C6 C1 112.50(14) . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
S1 C7 H7A 109.1 . . ?
S1 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 S1 112.57(11) . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C9 C8 C7 176.02(17) . . ?
C8 C9 C10 178.24(17) . . ?
S2 C10 H10A 109.2 . . ?
S2 C10 H10B 109.2 . . ?
C9 C10 S2 112.06(11) . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
S2 C11 H11 108.6 . . ?
C12 C11 S2 112.05(11) . . ?
C12 C11 H11 108.6 . . ?
C12 C11 C16 112.19(13) . . ?
C16 C11 S2 106.81(10) . . ?
C16 C11 H11 108.6 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C11 C12 C13 111.52(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 111.01(14) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 C15 110.59(15) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C14 C15 C16 110.97(14) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C11 C16 C15 110.78(13) . . ?
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 69.001(10) . . ?
I2 Cu2 I2 111.419(13) 2_656 . ?
I2 Cu2 Cu3 55.709(7) 2_656 . ?
I2 Cu2 Cu3 55.710(7) . . ?
S3 Cu2 I2 107.551(11) 2_656 2_656 ?
S3 Cu2 I2 111.408(11) . 2_656 ?
S3 Cu2 I2 111.407(11) 2_656 . ?
S3 Cu2 I2 107.554(11) . . ?
S3 Cu2 Cu3 126.269(13) 2_656 . ?
S3 Cu2 Cu3 126.269(13) . . ?
S3 Cu2 S3 107.46(3) . 2_656 ?
I2 Cu3 I2 110.577(13) 2_656 . ?
I2 Cu3 Cu2 55.287(7) 2_656 . ?
I2 Cu3 Cu2 55.289(6) . . ?
S4 Cu3 I2 110.777(11) 2_656 2_656 ?
S4 Cu3 I2 107.665(11) . 2_656 ?
S4 Cu3 I2 107.665(11) 2_656 . ?
S4 Cu3 I2 110.779(11) . . ?
S4 Cu3 Cu2 125.305(13) . . ?
S4 Cu3 Cu2 125.306(13) 2_656 . ?
S4 Cu3 S4 109.39(3) 2_656 . ?
C17 S3 Cu2 104.25(5) . . ?
C17 S3 C23 102.41(8) . . ?
C23 S3 Cu2 104.37(6) . . ?
C26 S4 Cu3 105.21(6) . . ?
C27 S4 Cu3 100.94(6) . . ?
C27 S4 C26 102.41(8) . . ?
S3 C17 H17 108.6 . . ?
C18 C17 S3 106.92(11) . . ?
C18 C17 H17 108.6 . . ?
C22 C17 S3 112.71(11) . . ?
C22 C17 H17 108.6 . . ?
C22 C17 C18 111.23(14) . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C17 C18 C19 110.18(14) . . ?
H18A C18 H18B 108.1 . . ?
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 111.34(15) . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 110.91(15) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C20 C21 C22 111.23(15) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C17 C22 C21 109.91(13) . . ?
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 112.90(12) . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C25 C24 C23 175.25(18) . . ?
C24 C25 C26 173.49(18) . . ?
S4 C26 H26A 109.3 . . ?
S4 C26 H26B 109.3 . . ?
C25 C26 S4 111.51(12) . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
S4 C27 H27 108.2 . . ?
C28 C27 S4 114.64(13) . . ?
C28 C27 H27 108.2 . . ?
C28 C27 C32 110.96(15) . . ?
C32 C27 S4 106.41(12) . . ?
C32 C27 H27 108.2 . . ?
C27 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
C27 C28 C29 109.07(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 111.16(16) . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 C31 110.74(18) . . ?
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 112.1(2) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C27 C32 H32A 109.6 . . ?
C27 C32 H32B 109.6 . . ?
C31 C32 C27 110.48(16) . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 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 C1 C2 -59.69(11) 7_556 . . . ?
Cu1 S1 C1 C6 177.80(10) 7_556 . . . ?
Cu1 S1 C7 C8 -60.57(12) 7_556 . . . ?
Cu1 S2 C10 C9 -177.75(10) . . . . ?
Cu1 S2 C11 C12 -40.57(12) . . . . ?
Cu1 S2 C11 C16 82.66(11) . . . . ?
S1 C1 C2 C3 -70.43(15) . . . . ?
S1 C1 C6 C5 68.20(16) . . . . ?
S2 C11 C12 C13 173.70(11) . . . . ?
S2 C11 C16 C15 -177.06(12) . . . . ?
C1 S1 C7 C8 54.24(13) . . . . ?
C1 C2 C3 C4 -54.29(18) . . . . ?
C2 C1 C6 C5 -52.74(19) . . . . ?
C2 C3 C4 C5 55.84(19) . . . . ?
C3 C4 C5 C6 -56.17(19) . . . . ?
C4 C5 C6 C1 54.98(19) . . . . ?
C6 C1 C2 C3 52.30(18) . . . . ?
C7 S1 C1 C2 -170.27(11) . . . . ?
C7 S1 C1 C6 67.22(13) . . . . ?
C10 S2 C11 C12 69.40(12) . . . . ?
C10 S2 C11 C16 -167.37(11) . . . . ?
C11 S2 C10 C9 67.36(12) . . . . ?
C11 C12 C13 C14 -54.89(19) . . . . ?
C12 C11 C16 C15 -53.92(18) . . . . ?
C12 C13 C14 C15 57.04(19) . . . . ?
C13 C14 C15 C16 -57.80(19) . . . . ?
C14 C15 C16 C11 55.92(19) . . . . ?
C16 C11 C12 C13 53.56(18) . . . . ?
Cu2 S3 C17 C18 -68.90(11) . . . . ?
Cu2 S3 C17 C22 168.57(11) . . . . ?
Cu2 S3 C23 C24 -50.16(13) . . . . ?
Cu3 S4 C26 C25 -50.90(14) . . . . ?
Cu3 S4 C27 C28 160.32(12) . . . . ?
Cu3 S4 C27 C32 -76.63(13) . . . . ?
S3 C17 C18 C19 179.42(12) . . . . ?
S3 C17 C22 C21 177.74(12) . . . . ?
S4 C27 C28 C29 179.49(13) . . . . ?
S4 C27 C32 C31 177.61(17) . . . . ?
C17 S3 C23 C24 58.30(14) . . . . ?
C17 C18 C19 C20 55.8(2) . . . . ?
C18 C17 C22 C21 57.67(19) . . . . ?
C18 C19 C20 C21 -55.6(2) . . . . ?
C19 C20 C21 C22 56.2(2) . . . . ?
C20 C21 C22 C17 -57.00(19) . . . . ?
C22 C17 C18 C19 -57.14(19) . . . . ?
C23 S3 C17 C18 -177.45(12) . . . . ?
C23 S3 C17 C22 60.02(14) . . . . ?
C26 S4 C27 C28 51.89(15) . . . . ?
C26 S4 C27 C32 174.94(13) . . . . ?
C27 S4 C26 C25 54.25(15) . . . . ?
C27 C28 C29 C30 -58.7(2) . . . . ?
C28 C27 C32 C31 -57.1(2) . . . . ?
C28 C29 C30 C31 56.5(3) . . . . ?
C29 C30 C31 C32 -54.3(3) . . . . ?
C30 C31 C32 C27 54.5(3) . . . . ?
C32 C27 C28 C29 58.9(2) . . . . ?

####################################################################### 
# 
# 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_CP1_150K
_database_code_depnum_ccdc_archive 'CCDC 2326782'
loop_
_audit_author_name
_audit_author_address
'Marek Kubicki'
;ICMUB Universite de Bourgogne
France
;
_audit_update_record             
;
2024-04-08 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-04-02
_diffrn_radiation_xray_symbol    K-L~3~
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C64B-C59B = C64A-C59A = C64A-C63A = C64B-C63B = C63A-C62A = C63B-C62B = C62A-
 C61A = C62B-C61B = C61B-C60B = C61A-C60A = C60A-C59A = C60B-C59B = C54B-C49B =
 C54A-C49A = C54A-C53A = C54B-C53B = C53A-C52A = C53B-C52B = C52A-C51A = C52B-
 C51B = C51B-C50B = C50B-C49B = C50A-C49A = C51A-C50A = C28B-C27 = C32A-C27 =
 C32B-C27 = C28A-C27 = C29A-C28A = C29B-C28B = C30A-C29A = C30B-C29B = C31A-
 C30A = C31B-C30B = C32B-C31B = C32A-C31A = C22B-C17B = C22A-C17A = C18A-C17A =
 C18B-C17B = C19B-C18B = C20A-C19A = C20B-C19B = C21A-C20A = C21B-C20B = C22B-
 C21B = C6A-C1A = C6A-C5A = C5A-C4A = C6B-C5B = C6B-C1B = C2A-C1A = C2B-C1B =
 C3B-C2B = C3A-C2A = C4A-C3A = C4B-C3B = C5B-C4B
 1.5 with sigma of 0.05
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=
 Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(C6B)=Sof(H6BA)=
 Sof(H6BB)=1-FVAR(1)
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=
 Sof(H6AB)=FVAR(1)
 Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18C)=Sof(H18D)=Sof(C19B)=Sof(H19C)=
 Sof(H19D)=Sof(C20B)=Sof(H20C)=Sof(H20D)=Sof(C21B)=Sof(H21C)=Sof(H21D)=
 Sof(C22B)=Sof(H22C)=Sof(H22D)=1-FVAR(2)
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=Sof(H19A)=
 Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=Sof(H21B)=
 Sof(C22A)=Sof(H22A)=Sof(H22B)=FVAR(2)
 Sof(H27A)=Sof(C28B)=Sof(H28C)=Sof(H28D)=Sof(C29B)=Sof(H29C)=Sof(H29D)=
 Sof(C30B)=Sof(H30C)=Sof(H30D)=Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(C32B)=
 Sof(H32C)=Sof(H32D)=1-FVAR(3)
 Sof(H27)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(C29A)=Sof(H29A)=Sof(H29B)=
 Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=
 Sof(H32A)=Sof(H32B)=FVAR(3)
 Sof(C59B)=Sof(H59B)=Sof(C60B)=Sof(H60C)=Sof(H60D)=Sof(C61B)=Sof(H61C)=
 Sof(H61D)=Sof(C62B)=Sof(H62C)=Sof(H62D)=Sof(C63B)=Sof(H63C)=Sof(H63D)=
 Sof(C64B)=Sof(H64C)=Sof(H64D)=1-FVAR(4)
 Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(C61A)=Sof(H61A)=
 Sof(H61B)=Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(C63A)=Sof(H63A)=Sof(H63B)=
 Sof(C64A)=Sof(H64A)=Sof(H64B)=FVAR(4)
 Sof(C49B)=Sof(H49B)=Sof(C50B)=Sof(H50C)=Sof(H50D)=Sof(C51B)=Sof(H51C)=
 Sof(H51D)=Sof(C52B)=Sof(H52C)=Sof(H52D)=Sof(C53B)=Sof(H53C)=Sof(H53D)=
 Sof(C54B)=Sof(H54C)=Sof(H54D)=1-FVAR(5)
 Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50A)=Sof(H50B)=Sof(C51A)=Sof(H51A)=
 Sof(H51B)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(C53A)=Sof(H53A)=Sof(H53B)=
 Sof(C54A)=Sof(H54A)=Sof(H54B)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C27(H27), C27(H27A), C33(H33), C43(H43), C1A(H1A), C17A(H17A),
 C49A(H49A), C59A(H59A), C1B(H1B), C17B(H17B), C49B(H49B), C59B(H59B)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C23(H23A,H23B), C26(H26A,H26B), C34(H34A,H34B),
  C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,
 H39B), C42(H42A,H42B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
 C47(H47A,H47B), C48(H48A,H48B), C55(H55A,H55B), C58(H58A,H58B), C2A(H2AA,H2AB),
  C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C18A(H18A,
 H18B), C19A(H19A,H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,H22B),
 C28A(H28A,H28B), C29A(H29A,H29B), C30A(H30A,H30B), C31A(H31A,H31B), C32A(H32A,
 H32B), C50A(H50A,H50B), C51A(H51A,H51B), C52A(H52A,H52B), C53A(H53A,H53B),
 C54A(H54A,H54B), C60A(H60A,H60B), C61A(H61A,H61B), C62A(H62A,H62B), C63A(H63A,
 H63B), C64A(H64A,H64B), C2B(H2BA,H2BB), C3B(H3BA,H3BB), C4B(H4BA,H4BB),
 C5B(H5BA,H5BB), C6B(H6BA,H6BB), C18B(H18C,H18D), C19B(H19C,H19D), C20B(H20C,
 H20D), C21B(H21C,H21D), C22B(H22C,H22D), C28B(H28C,H28D), C29B(H29C,H29D),
 C30B(H30C,H30D), C31B(H31C,H31D), C32B(H32C,H32D), C50B(H50C,H50D), C51B(H51C,
 H51D), C52B(H52C,H52D), C53B(H53C,H53D), C54B(H54C,H54D), C60B(H60C,H60D),
 C61B(H61C,H61D), C62B(H62C,H62D), C63B(H63C,H63D), C64B(H64C,H64D)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C64 H104 Cu8 I8 S8'
_chemical_formula_moiety         'C64 H104 Cu8 I8 S8'
_chemical_formula_weight         2653.47
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -y, -z'

_cell_length_a                   11.7999(4)
_cell_length_b                   18.7275(5)
_cell_length_c                   20.7647(6)
_cell_angle_alpha                97.4108(10)
_cell_angle_beta                 104.6354(10)
_cell_angle_gamma                103.1049(10)
_cell_volume                     4238.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.304
_cell_measurement_theta_max      30.436
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    5.112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4844
_exptl_absorpt_correction_T_max  0.5644
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0590 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.8583.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.473
_shelx_estimated_absorpt_T_max   0.673
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_type              ?
_diffrn_source_target            Mo
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            509188
_diffrn_reflns_av_unetI/netI     0.0090
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_theta_min         2.155
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19468
_reflns_number_gt                17884
_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       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0118P)²+14.4080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         19468
_refine_ls_number_parameters     914
_refine_ls_number_restraints     736
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0604
_refine_ls_wR_factor_gt          0.0568
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.797
_refine_diff_density_min         -1.811
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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 0.35096(2) -0.15499(2) -0.28612(2) 0.03373(5) Uani 1 1 d . . . . .
I2 I 0.22895(2) 0.05692(2) -0.29245(2) 0.03870(6) Uani 1 1 d . . . . .
I3 I 0.51716(2) 0.04377(2) -0.11484(2) 0.03986(6) Uani 1 1 d . . . . .
I4 I 0.58599(2) 0.04356(2) -0.32060(2) 0.03995(6) Uani 1 1 d . . . . .
I5 I 0.75955(2) 0.35225(2) 0.21295(2) 0.03455(5) Uani 1 1 d . . . . .
I6 I 0.67095(3) 0.56382(2) 0.18307(2) 0.04699(7) Uani 1 1 d . . . . .
I7 I 0.91970(2) 0.54699(2) 0.38472(2) 0.03938(6) Uani 1 1 d . . . . .
I8 I 1.04710(3) 0.54345(2) 0.20018(2) 0.05167(8) Uani 1 1 d . . . . .
Cu1 Cu 0.32379(4) -0.03204(3) -0.21206(2) 0.03725(10) Uani 1 1 d . . . . .
Cu2 Cu 0.35519(4) -0.02944(3) -0.33627(2) 0.03751(10) Uani 1 1 d . . . . .
Cu3 Cu 0.53740(4) -0.03601(3) -0.22285(2) 0.03968(10) Uani 1 1 d . . . . .
Cu4 Cu 0.47100(5) 0.09224(3) -0.23870(3) 0.04157(11) Uani 1 1 d . . . . .
Cu5 Cu 0.73394(4) 0.47820(3) 0.27802(2) 0.03692(10) Uani 1 1 d . . . . .
Cu6 Cu 0.81255(5) 0.47482(3) 0.16066(2) 0.04275(11) Uani 1 1 d . . . . .
Cu7 Cu 0.95500(4) 0.46556(3) 0.28342(3) 0.04133(11) Uani 1 1 d . . . . .
Cu8 Cu 0.89550(5) 0.59571(3) 0.26027(2) 0.04375(11) Uani 1 1 d . . . . .
S1 S 0.15563(8) -0.07389(6) -0.17722(5) 0.0384(2) Uani 1 1 d . . . . .
S2 S -0.28303(8) -0.06734(6) -0.19384(5) 0.03693(19) Uani 1 1 d . . . . .
S3 S 0.54073(10) 0.21677(6) -0.18677(5) 0.0487(3) Uani 1 1 d . . . . .
S4 S 0.74722(10) 0.42503(6) 0.04588(5) 0.0443(2) Uani 1 1 d . . . . .
S5 S 0.55567(9) 0.45241(5) 0.30645(5) 0.03798(19) Uani 1 1 d . . . . .
S6 S 0.12121(9) 0.42350(6) 0.32650(6) 0.0464(2) Uani 1 1 d . . . . .
S7 S 0.98228(11) 0.71938(5) 0.31121(5) 0.0442(2) Uani 1 1 d . . . . .
S8 S 1.23974(9) 0.92130(6) 0.55283(5) 0.0419(2) Uani 1 1 d . . . . .
C7 C 0.0529(4) -0.1312(3) -0.2573(2) 0.0511(11) Uani 1 1 d . . . . .
H7A H 0.066348 -0.105990 -0.294839 0.061 Uiso 1 1 calc R U . . .
H7B H 0.072402 -0.179772 -0.264478 0.061 Uiso 1 1 calc R U . . .
C8 C -0.0747(4) -0.1449(2) -0.2597(2) 0.0462(9) Uani 1 1 d . . . . .
C9 C -0.1771(4) -0.1496(2) -0.2620(2) 0.0440(9) Uani 1 1 d . . . . .
C10 C -0.2988(4) -0.1447(3) -0.2612(2) 0.0455(9) Uani 1 1 d . . . . .
H10A H -0.345311 -0.192051 -0.253059 0.055 Uiso 1 1 calc R U . . .
H10B H -0.343308 -0.136233 -0.305570 0.055 Uiso 1 1 calc R U . . .
C11 C -0.2586(4) -0.1120(2) -0.1203(2) 0.0426(9) Uani 1 1 d . . . . .
H11 H -0.203021 -0.144173 -0.125284 0.051 Uiso 1 1 calc R U . . .
C12 C -0.1946(4) -0.0518(3) -0.0570(2) 0.0570(12) Uani 1 1 d . . . . .
H12A H -0.246093 -0.017634 -0.052138 0.068 Uiso 1 1 calc R U . . .
H12B H -0.116929 -0.022210 -0.061352 0.068 Uiso 1 1 calc R U . . .
C13 C -0.1695(5) -0.0868(4) 0.0059(3) 0.0811(18) Uani 1 1 d . . . . .
H13A H -0.109579 -0.115802 0.003685 0.097 Uiso 1 1 calc R U . . .
H13B H -0.134147 -0.046773 0.047058 0.097 Uiso 1 1 calc R U . . .
C14 C -0.2859(6) -0.1381(5) 0.0106(3) 0.098(2) Uani 1 1 d . . . . .
H14A H -0.266047 -0.162547 0.049927 0.118 Uiso 1 1 calc R U . . .
H14B H -0.341290 -0.107663 0.018706 0.118 Uiso 1 1 calc R U . . .
C15 C -0.3499(6) -0.1970(4) -0.0522(4) 0.091(2) Uani 1 1 d . . . . .
H15A H -0.427172 -0.226776 -0.047572 0.109 Uiso 1 1 calc R U . . .
H15B H -0.298558 -0.231158 -0.057657 0.109 Uiso 1 1 calc R U . . .
C16 C -0.3767(4) -0.1620(3) -0.1154(3) 0.0556(11) Uani 1 1 d . . . . .
H16A H -0.413743 -0.201972 -0.156604 0.067 Uiso 1 1 calc R U . . .
H16B H -0.435022 -0.132055 -0.112473 0.067 Uiso 1 1 calc R U . . .
C23 C 0.4275(4) 0.2278(3) -0.1427(2) 0.0567(12) Uani 1 1 d . . . . .
H23A H 0.359328 0.240325 -0.173801 0.068 Uiso 1 1 calc R U . . .
H23B H 0.394502 0.179938 -0.130043 0.068 Uiso 1 1 calc R U . . .
C24 C 0.4795(4) 0.2863(2) -0.0820(2) 0.0496(10) Uani 1 1 d . . . . .
C25 C 0.5261(4) 0.3309(2) -0.0316(2) 0.0513(11) Uani 1 1 d . . . . .
C26 C 0.5862(5) 0.3832(3) 0.0331(2) 0.0608(13) Uani 1 1 d . . . . .
H26A H 0.577039 0.356550 0.070463 0.073 Uiso 1 1 calc R U . . .
H26B H 0.544848 0.423520 0.035487 0.073 Uiso 1 1 calc R U . . .
C27 C 0.7398(5) 0.4991(3) -0.0022(2) 0.0569(12) Uani 1 1 d D . . . .
H27 H 0.671550 0.519017 0.005646 0.068 Uiso 0.755(6) 1 calc R U P A 1
H27A H 0.676040 0.473082 -0.045873 0.068 Uiso 0.245(6) 1 calc R U P A 2
C33 C 0.5631(4) 0.4081(2) 0.38017(19) 0.0383(8) Uani 1 1 d . . . . .
H33 H 0.478067 0.381716 0.378021 0.046 Uiso 1 1 calc R U . . .
C34 C 0.6139(4) 0.4684(2) 0.4438(2) 0.0469(9) Uani 1 1 d . . . . .
H34A H 0.562984 0.503910 0.442073 0.056 Uiso 1 1 calc R U . . .
H34B H 0.697444 0.496580 0.446680 0.056 Uiso 1 1 calc R U . . .
C35 C 0.6161(5) 0.4336(3) 0.5063(2) 0.0541(11) Uani 1 1 d . . . . .
H35A H 0.652528 0.473389 0.547636 0.065 Uiso 1 1 calc R U . . .
H35B H 0.531633 0.409383 0.505258 0.065 Uiso 1 1 calc R U . . .
C36 C 0.6876(5) 0.3767(3) 0.5096(3) 0.0703(15) Uani 1 1 d . . . . .
H36A H 0.683661 0.353499 0.549463 0.084 Uiso 1 1 calc R U . . .
H36B H 0.773887 0.401729 0.515216 0.084 Uiso 1 1 calc R U . . .
C37 C 0.6386(7) 0.3171(3) 0.4462(3) 0.0775(17) Uani 1 1 d . . . . .
H37A H 0.555233 0.288444 0.443286 0.093 Uiso 1 1 calc R U . . .
H37B H 0.690176 0.281996 0.448459 0.093 Uiso 1 1 calc R U . . .
C38 C 0.6356(5) 0.3511(3) 0.3823(3) 0.0602(13) Uani 1 1 d . . . . .
H38A H 0.719675 0.375256 0.382749 0.072 Uiso 1 1 calc R U . . .
H38B H 0.598280 0.310945 0.341275 0.072 Uiso 1 1 calc R U . . .
C39 C 0.4570(4) 0.3740(3) 0.2396(2) 0.0495(10) Uani 1 1 d . . . . .
H39A H 0.456806 0.386400 0.194695 0.059 Uiso 1 1 calc R U . . .
H39B H 0.488327 0.329450 0.243483 0.059 Uiso 1 1 calc R U . . .
C40 C 0.3334(4) 0.3572(3) 0.2451(2) 0.0481(10) Uani 1 1 d . . . . .
C41 C 0.2345(4) 0.3501(3) 0.2520(2) 0.0497(10) Uani 1 1 d . . . . .
C42 C 0.1137(4) 0.3476(3) 0.2590(2) 0.0535(11) Uani 1 1 d . . . . .
H42A H 0.078451 0.298947 0.269685 0.064 Uiso 1 1 calc R U . . .
H42B H 0.059929 0.352135 0.215542 0.064 Uiso 1 1 calc R U . . .
C43 C 0.1023(4) 0.3775(2) 0.3964(2) 0.0463(9) Uani 1 1 d . . . . .
H43 H 0.111390 0.417959 0.435365 0.056 Uiso 1 1 calc R U . . .
C44 C 0.2034(4) 0.3400(3) 0.4197(3) 0.0618(13) Uani 1 1 d . . . . .
H44A H 0.198874 0.299694 0.382477 0.074 Uiso 1 1 calc R U . . .
H44B H 0.283510 0.377168 0.430776 0.074 Uiso 1 1 calc R U . . .
C45 C 0.1914(5) 0.3075(3) 0.4817(3) 0.0747(16) Uani 1 1 d . . . . .
H45A H 0.204348 0.348624 0.520145 0.090 Uiso 1 1 calc R U . . .
H45B H 0.255005 0.281125 0.494642 0.090 Uiso 1 1 calc R U . . .
C46 C 0.0662(5) 0.2531(3) 0.4680(3) 0.0786(17) Uani 1 1 d . . . . .
H46A H 0.056543 0.209428 0.432661 0.094 Uiso 1 1 calc R U . . .
H46B H 0.059932 0.234757 0.509956 0.094 Uiso 1 1 calc R U . . .
C47 C -0.0348(5) 0.2898(3) 0.4447(3) 0.0602(12) Uani 1 1 d . . . . .
H47A H -0.031278 0.329583 0.482132 0.072 Uiso 1 1 calc R U . . .
H47B H -0.114493 0.252250 0.433127 0.072 Uiso 1 1 calc R U . . .
C48 C -0.0231(4) 0.3238(2) 0.3827(2) 0.0470(9) Uani 1 1 d . . . . .
H48A H -0.037201 0.283229 0.343567 0.056 Uiso 1 1 calc R U . . .
H48B H -0.086068 0.350851 0.370738 0.056 Uiso 1 1 calc R U . . .
C55 C 1.1377(4) 0.7171(3) 0.3459(2) 0.0573(12) Uani 1 1 d . . . . .
H55A H 1.137057 0.668399 0.359805 0.069 Uiso 1 1 calc R U . . .
H55B H 1.178144 0.719797 0.309620 0.069 Uiso 1 1 calc R U . . .
C56 C 1.2101(4) 0.7768(2) 0.4041(2) 0.0472(10) Uani 1 1 d . . . . .
C57 C 1.2692(4) 0.8233(2) 0.4531(2) 0.0486(10) Uani 1 1 d . . . . .
C58 C 1.3372(4) 0.8799(3) 0.5142(2) 0.0571(12) Uani 1 1 d . . . . .
H58A H 1.394832 0.919741 0.502452 0.068 Uiso 1 1 calc R U . . .
H58B H 1.385254 0.856690 0.547497 0.068 Uiso 1 1 calc R U . . .
C1A C 0.1713(5) -0.1538(3) -0.1335(3) 0.0362(12) Uani 0.731(8) 1 d D . P B 1
H1A H 0.169379 -0.197545 -0.167312 0.043 Uiso 0.731(8) 1 calc R U P B 1
C2A C 0.2925(5) -0.1311(3) -0.0786(3) 0.0400(13) Uani 0.731(8) 1 d D . P B 1
H2AA H 0.297596 -0.085682 -0.046566 0.048 Uiso 0.731(8) 1 calc R U P B 1
H2AB H 0.359555 -0.119331 -0.099400 0.048 Uiso 0.731(8) 1 calc R U P B 1
C3A C 0.3059(14) -0.1952(9) -0.0398(7) 0.048(2) Uani 0.731(8) 1 d D . P B 1
H3AA H 0.304682 -0.239821 -0.071486 0.057 Uiso 0.731(8) 1 calc R U P B 1
H3AB H 0.384937 -0.179789 -0.003906 0.057 Uiso 0.731(8) 1 calc R U P B 1
C4A C 0.2037(7) -0.2147(4) -0.0080(4) 0.0551(19) Uani 0.731(8) 1 d D . P B 1
H4AA H 0.208009 -0.171088 0.025957 0.066 Uiso 0.731(8) 1 calc R U P B 1
H4AB H 0.212365 -0.256655 0.015644 0.066 Uiso 0.731(8) 1 calc R U P B 1
C5A C 0.0803(6) -0.2369(4) -0.0628(4) 0.063(2) Uani 0.731(8) 1 d D . P B 1
H5AA H 0.073216 -0.283439 -0.093958 0.075 Uiso 0.731(8) 1 calc R U P B 1
H5AB H 0.014322 -0.247054 -0.041025 0.075 Uiso 0.731(8) 1 calc R U P B 1
C6A C 0.0645(6) -0.1755(5) -0.1038(4) 0.0529(17) Uani 0.731(8) 1 d D . P B 1
H6AA H 0.060295 -0.131043 -0.074072 0.064 Uiso 0.731(8) 1 calc R U P B 1
H6AB H -0.012635 -0.193651 -0.141110 0.064 Uiso 0.731(8) 1 calc R U P B 1
C17A C 0.5079(5) 0.2845(3) -0.2416(3) 0.0363(12) Uani 0.709(6) 1 d D . P C 1
H17A H 0.503862 0.330303 -0.212531 0.044 Uiso 0.709(6) 1 calc R U P C 1
C18A C 0.3900(5) 0.2562(3) -0.2993(3) 0.0413(13) Uani 0.709(6) 1 d D . P C 1
H18A H 0.320447 0.245531 -0.280281 0.050 Uiso 0.709(6) 1 calc R U P C 1
H18B H 0.390074 0.208860 -0.326786 0.050 Uiso 0.709(6) 1 calc R U P C 1
C19A C 0.3742(6) 0.3132(4) -0.3450(3) 0.0496(15) Uani 0.709(6) 1 d D . P C 1
H19A H 0.300005 0.291501 -0.383836 0.059 Uiso 0.709(6) 1 calc R U P C 1
H19B H 0.363547 0.358180 -0.318997 0.059 Uiso 0.709(6) 1 calc R U P C 1
C20A C 0.4829(7) 0.3356(5) -0.3712(4) 0.0565(18) Uani 0.709(6) 1 d D . P C 1
H20A H 0.472129 0.374846 -0.398108 0.068 Uiso 0.709(6) 1 calc R U P C 1
H20B H 0.487756 0.291828 -0.401517 0.068 Uiso 0.709(6) 1 calc R U P C 1
C21A C 0.6002(7) 0.3648(4) -0.3138(4) 0.0550(17) Uani 0.709(6) 1 d D . P C 1
H21A H 0.598781 0.411382 -0.285750 0.066 Uiso 0.709(6) 1 calc R U P C 1
H21B H 0.669730 0.376754 -0.332732 0.066 Uiso 0.709(6) 1 calc R U P C 1
C22A C 0.6171(6) 0.3057(4) -0.2686(3) 0.0503(16) Uani 0.709(6) 1 d D . P C 1
H22A H 0.625375 0.260579 -0.295645 0.060 Uiso 0.709(6) 1 calc R U P C 1
H22B H 0.692266 0.326327 -0.230192 0.060 Uiso 0.709(6) 1 calc R U P C 1
C28A C 0.7107(7) 0.4752(4) -0.0751(3) 0.0611(18) Uani 0.755(6) 1 d D . P A 1
H28A H 0.631286 0.436848 -0.091948 0.073 Uiso 0.755(6) 1 calc R U P A 1
H28B H 0.773239 0.452114 -0.085443 0.073 Uiso 0.755(6) 1 calc R U P A 1
C29A C 0.7048(8) 0.5394(5) -0.1111(4) 0.088(3) Uani 0.755(6) 1 d D . P A 1
H29A H 0.692024 0.521413 -0.160015 0.105 Uiso 0.755(6) 1 calc R U P A 1
H29B H 0.633721 0.557092 -0.106525 0.105 Uiso 0.755(6) 1 calc R U P A 1
C30A C 0.8139(8) 0.6021(5) -0.0853(3) 0.073(2) Uani 0.755(6) 1 d D . P A 1
H30A H 0.801518 0.643949 -0.108442 0.088 Uiso 0.755(6) 1 calc R U P A 1
H30B H 0.883416 0.586748 -0.095497 0.088 Uiso 0.755(6) 1 calc R U P A 1
C31A C 0.8438(12) 0.6289(4) -0.0078(4) 0.109(4) Uani 0.755(6) 1 d D . P A 1
H31A H 0.921485 0.668797 0.009159 0.131 Uiso 0.755(6) 1 calc R U P A 1
H31B H 0.778858 0.649710 0.002381 0.131 Uiso 0.755(6) 1 calc R U P A 1
C32A C 0.8540(9) 0.5632(4) 0.0273(3) 0.087(3) Uani 0.755(6) 1 d D . P A 1
H32A H 0.925121 0.546285 0.021412 0.104 Uiso 0.755(6) 1 calc R U P A 1
H32B H 0.866767 0.579107 0.076505 0.104 Uiso 0.755(6) 1 calc R U P A 1
C49A C 0.9789(6) 0.7771(3) 0.2446(3) 0.0467(14) Uani 0.748(7) 1 d D . P D 1
H49A H 0.892699 0.779103 0.227785 0.056 Uiso 0.748(7) 1 calc R U P D 1
C50A C 1.0095(9) 0.7451(3) 0.1842(3) 0.072(2) Uani 0.748(7) 1 d D . P D 1
H50A H 0.953270 0.694754 0.163842 0.086 Uiso 0.748(7) 1 calc R U P D 1
H50B H 1.093265 0.739632 0.198317 0.086 Uiso 0.748(7) 1 calc R U P D 1
C51A C 1.0003(10) 0.7953(5) 0.1305(4) 0.090(3) Uani 0.748(7) 1 d D . P D 1
H51A H 1.025982 0.774259 0.092035 0.107 Uiso 0.748(7) 1 calc R U P D 1
H51B H 0.914898 0.796819 0.112785 0.107 Uiso 0.748(7) 1 calc R U P D 1
C52A C 1.0810(8) 0.8739(4) 0.1622(4) 0.0651(19) Uani 0.748(7) 1 d D . P D 1
H52A H 1.166983 0.872683 0.177453 0.078 Uiso 0.748(7) 1 calc R U P D 1
H52B H 1.073591 0.906074 0.127893 0.078 Uiso 0.748(7) 1 calc R U P D 1
C53A C 1.0453(7) 0.9056(3) 0.2208(4) 0.0596(18) Uani 0.748(7) 1 d D . P D 1
H53A H 0.960910 0.909509 0.204836 0.072 Uiso 0.748(7) 1 calc R U P D 1
H53B H 1.099199 0.956677 0.241061 0.072 Uiso 0.748(7) 1 calc R U P D 1
C54A C 1.0536(5) 0.8575(3) 0.2752(3) 0.0434(13) Uani 0.748(7) 1 d D . P D 1
H54A H 1.139614 0.858611 0.295483 0.052 Uiso 0.748(7) 1 calc R U P D 1
H54B H 1.023089 0.878100 0.311770 0.052 Uiso 0.748(7) 1 calc R U P D 1
C59A C 1.2148(5) 1.0028(3) 0.5141(3) 0.0371(13) Uani 0.706(8) 1 d D . P E 1
H59A H 1.159512 1.023963 0.535585 0.044 Uiso 0.706(8) 1 calc R U P E 1
C60A C 1.1498(6) 0.9785(3) 0.4387(3) 0.0475(16) Uani 0.706(8) 1 d D . P E 1
H60A H 1.071072 0.941223 0.431303 0.057 Uiso 0.706(8) 1 calc R U P E 1
H60B H 1.199730 0.954789 0.415639 0.057 Uiso 0.706(8) 1 calc R U P E 1
C61A C 1.1275(7) 1.0463(4) 0.4083(4) 0.0586(19) Uani 0.706(8) 1 d D . P E 1
H61A H 1.089316 1.030087 0.358704 0.070 Uiso 0.706(8) 1 calc R U P E 1
H61B H 1.070024 1.066270 0.427931 0.070 Uiso 0.706(8) 1 calc R U P E 1
C62A C 1.2422(7) 1.1070(4) 0.4217(3) 0.0554(17) Uani 0.706(8) 1 d D . P E 1
H62A H 1.223045 1.150266 0.402946 0.066 Uiso 0.706(8) 1 calc R U P E 1
H62B H 1.297053 1.088709 0.398632 0.066 Uiso 0.706(8) 1 calc R U P E 1
C63A C 1.3053(7) 1.1312(3) 0.4972(3) 0.0539(18) Uani 0.706(8) 1 d D . P E 1
H63A H 1.253049 1.153382 0.519599 0.065 Uiso 0.706(8) 1 calc R U P E 1
H63B H 1.382511 1.170073 0.504954 0.065 Uiso 0.706(8) 1 calc R U P E 1
C64A C 1.3319(6) 1.0651(4) 0.5285(4) 0.0460(16) Uani 0.706(8) 1 d D . P E 1
H64A H 1.390507 1.045946 0.509353 0.055 Uiso 0.706(8) 1 calc R U P E 1
H64B H 1.369176 1.081861 0.578197 0.055 Uiso 0.706(8) 1 calc R U P E 1
C1B C 0.1905(12) -0.1115(8) -0.1014(7) 0.034(3) Uiso 0.269(8) 1 d D . P B 2
H1B H 0.247321 -0.069848 -0.064225 0.040 Uiso 0.269(8) 1 calc R U P B 2
C2B C 0.2569(16) -0.1691(10) -0.1123(9) 0.046(4) Uiso 0.269(8) 1 d D . P B 2
H2BA H 0.333263 -0.145826 -0.122067 0.055 Uiso 0.269(8) 1 calc R U P B 2
H2BB H 0.206097 -0.209168 -0.151557 0.055 Uiso 0.269(8) 1 calc R U P B 2
C3B C 0.286(4) -0.202(3) -0.048(2) 0.057(12) Uiso 0.269(8) 1 d D . P B 2
H3BA H 0.342493 -0.162593 -0.009971 0.068 Uiso 0.269(8) 1 calc R U P B 2
H3BB H 0.327055 -0.241743 -0.055894 0.068 Uiso 0.269(8) 1 calc R U P B 2
C4B C 0.1700(19) -0.2356(11) -0.0291(11) 0.048(5) Uiso 0.269(8) 1 d D . P B 2
H4BA H 0.113877 -0.276291 -0.066417 0.057 Uiso 0.269(8) 1 calc R U P B 2
H4BB H 0.191155 -0.256731 0.012277 0.057 Uiso 0.269(8) 1 calc R U P B 2
C5B C 0.1106(17) -0.1756(10) -0.0167(9) 0.057(5) Uiso 0.269(8) 1 d D . P B 2
H5BA H 0.165888 -0.136307 0.022113 0.069 Uiso 0.269(8) 1 calc R U P B 2
H5BB H 0.035523 -0.196537 -0.004693 0.069 Uiso 0.269(8) 1 calc R U P B 2
C6B C 0.0792(16) -0.1415(10) -0.0788(9) 0.043(4) Uiso 0.269(8) 1 d D . P B 2
H6BA H 0.042882 -0.100205 -0.068515 0.052 Uiso 0.269(8) 1 calc R U P B 2
H6BB H 0.017901 -0.179759 -0.116348 0.052 Uiso 0.269(8) 1 calc R U P B 2
C17B C 0.5647(15) 0.2642(9) -0.2607(8) 0.047(4) Uiso 0.291(6) 1 d D . P C 2
H17B H 0.634992 0.252006 -0.273902 0.056 Uiso 0.291(6) 1 calc R U P C 2
C18B C 0.4537(15) 0.2366(9) -0.3202(8) 0.054(4) Uiso 0.291(6) 1 d D . P C 2
H18C H 0.381475 0.241743 -0.305938 0.064 Uiso 0.291(6) 1 calc R U P C 2
H18D H 0.441864 0.183021 -0.338184 0.064 Uiso 0.291(6) 1 calc R U P C 2
C19B C 0.4671(19) 0.2822(11) -0.3762(10) 0.069(5) Uiso 0.291(6) 1 d D . P C 2
H19C H 0.532902 0.272106 -0.394548 0.082 Uiso 0.291(6) 1 calc R U P C 2
H19D H 0.390424 0.267029 -0.413883 0.082 Uiso 0.291(6) 1 calc R U P C 2
C20B C 0.497(2) 0.3642(13) -0.3470(12) 0.072(7) Uiso 0.291(6) 1 d D . P C 2
H20C H 0.507465 0.392728 -0.382925 0.086 Uiso 0.291(6) 1 calc R U P C 2
H20D H 0.426375 0.374087 -0.333036 0.086 Uiso 0.291(6) 1 calc R U P C 2
C21B C 0.606(2) 0.3919(14) -0.2884(11) 0.072(7) Uiso 0.291(6) 1 d D . P C 2
H21C H 0.616393 0.445416 -0.270795 0.087 Uiso 0.291(6) 1 calc R U P C 2
H21D H 0.677964 0.387714 -0.303194 0.087 Uiso 0.291(6) 1 calc R U P C 2
C22B C 0.5981(16) 0.3481(9) -0.2316(8) 0.055(4) Uiso 0.291(6) 1 d D . P C 2
H22C H 0.677340 0.363097 -0.195839 0.066 Uiso 0.291(6) 1 calc R U P C 2
H22D H 0.535711 0.359364 -0.210799 0.066 Uiso 0.291(6) 1 calc R U P C 2
C28B C 0.8576(19) 0.5139(12) -0.0230(11) 0.062(6) Uiso 0.245(6) 1 d D . P A 2
H28C H 0.927688 0.533098 0.018430 0.075 Uiso 0.245(6) 1 calc R U P A 2
H28D H 0.864528 0.465984 -0.045819 0.075 Uiso 0.245(6) 1 calc R U P A 2
C29B C 0.865(2) 0.5697(13) -0.0703(13) 0.070(6) Uiso 0.245(6) 1 d D . P A 2
H29C H 0.949741 0.587346 -0.071694 0.084 Uiso 0.245(6) 1 calc R U P A 2
H29D H 0.813109 0.545005 -0.116927 0.084 Uiso 0.245(6) 1 calc R U P A 2
C30B C 0.822(2) 0.6353(14) -0.0452(16) 0.068(6) Uiso 0.245(6) 1 d D . P A 2
H30C H 0.880255 0.662387 -0.000774 0.082 Uiso 0.245(6) 1 calc R U P A 2
H30D H 0.824794 0.669979 -0.077327 0.082 Uiso 0.245(6) 1 calc R U P A 2
C31B C 0.699(2) 0.6159(16) -0.0374(15) 0.088(8) Uiso 0.245(6) 1 d D . P A 2
H31C H 0.638783 0.588963 -0.081176 0.106 Uiso 0.245(6) 1 calc R U P A 2
H31D H 0.677139 0.661492 -0.021465 0.106 Uiso 0.245(6) 1 calc R U P A 2
C32B C 0.7040(19) 0.5648(11) 0.0161(10) 0.058(5) Uiso 0.245(6) 1 d D . P A 2
H32C H 0.761788 0.594033 0.059928 0.070 Uiso 0.245(6) 1 calc R U P A 2
H32D H 0.622571 0.549801 0.023031 0.070 Uiso 0.245(6) 1 calc R U P A 2
C49B C 1.0521(17) 0.7826(9) 0.2621(8) 0.038(4) Uiso 0.252(7) 1 d D . P D 2
H49B H 1.121564 0.823040 0.294078 0.045 Uiso 0.252(7) 1 calc R U P D 2
C50B C 1.0936(17) 0.7495(10) 0.2052(9) 0.046(4) Uiso 0.252(7) 1 d D . P D 2
H50C H 1.028878 0.705309 0.176402 0.055 Uiso 0.252(7) 1 calc R U P D 2
H50D H 1.166937 0.732965 0.224075 0.055 Uiso 0.252(7) 1 calc R U P D 2
C51B C 1.1228(16) 0.8080(10) 0.1621(9) 0.047(4) Uiso 0.252(7) 1 d D . P D 2
H51C H 1.142883 0.784418 0.122501 0.057 Uiso 0.252(7) 1 calc R U P D 2
H51D H 1.195187 0.848652 0.189502 0.057 Uiso 0.252(7) 1 calc R U P D 2
C52B C 1.014(2) 0.8425(15) 0.1363(11) 0.059(5) Uiso 0.252(7) 1 d D . P D 2
H52C H 1.040502 0.882783 0.112451 0.070 Uiso 0.252(7) 1 calc R U P D 2
H52D H 0.946399 0.803249 0.102821 0.070 Uiso 0.252(7) 1 calc R U P D 2
C53B C 0.969(3) 0.8724(15) 0.1886(13) 0.078(7) Uiso 0.252(7) 1 d D . P D 2
H53C H 0.891393 0.883789 0.167824 0.094 Uiso 0.252(7) 1 calc R U P D 2
H53D H 1.028139 0.919648 0.215701 0.094 Uiso 0.252(7) 1 calc R U P D 2
C54B C 0.947(2) 0.8147(13) 0.2366(11) 0.063(6) Uiso 0.252(7) 1 d D . P D 2
H54C H 0.929307 0.840032 0.276204 0.076 Uiso 0.252(7) 1 calc R U P D 2
H54D H 0.874811 0.773083 0.211585 0.076 Uiso 0.252(7) 1 calc R U P D 2
C59B C 1.2318(11) 0.9785(8) 0.4880(7) 0.034(3) Uiso 0.294(8) 1 d D . P E 2
H59B H 1.227100 0.947608 0.443873 0.040 Uiso 0.294(8) 1 calc R U P E 2
C60B C 1.1160(13) 1.0004(8) 0.4817(7) 0.045(4) Uiso 0.294(8) 1 d D . P E 2
H60C H 1.116068 1.024711 0.527040 0.054 Uiso 0.294(8) 1 calc R U P E 2
H60D H 1.046542 0.954986 0.465556 0.054 Uiso 0.294(8) 1 calc R U P E 2
C61B C 1.0995(17) 1.0533(10) 0.4333(10) 0.051(4) Uiso 0.294(8) 1 d D . P E 2
H61C H 1.025698 1.069947 0.433443 0.061 Uiso 0.294(8) 1 calc R U P E 2
H61D H 1.088609 1.027177 0.386642 0.061 Uiso 0.294(8) 1 calc R U P E 2
C62B C 1.2109(14) 1.1216(9) 0.4542(9) 0.049(4) Uiso 0.294(8) 1 d D . P E 2
H62C H 1.201131 1.153929 0.420175 0.059 Uiso 0.294(8) 1 calc R U P E 2
H62D H 1.215466 1.150875 0.498434 0.059 Uiso 0.294(8) 1 calc R U P E 2
C63B C 1.3264(13) 1.0999(8) 0.4599(8) 0.044(4) Uiso 0.294(8) 1 d D . P E 2
H63C H 1.395912 1.145290 0.476587 0.053 Uiso 0.294(8) 1 calc R U P E 2
H63D H 1.326458 1.076366 0.414328 0.053 Uiso 0.294(8) 1 calc R U P E 2
C64B C 1.3429(15) 1.0452(9) 0.5082(8) 0.037(4) Uiso 0.294(8) 1 d D . P E 2
H64C H 1.415663 1.027830 0.506862 0.045 Uiso 0.294(8) 1 calc R U P E 2
H64D H 1.355710 1.070989 0.555179 0.045 Uiso 0.294(8) 1 calc R U P E 2


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 2.7276(5) . ?
I1 Cu2 2.6870(5) . ?
I1 Cu3 2.6631(5) . ?
I2 Cu1 2.7264(5) . ?
I2 Cu2 2.6572(6) . ?
I2 Cu4 2.6801(6) . ?
I3 Cu1 2.6002(5) . ?
I3 Cu3 2.6244(6) . ?
I3 Cu4 2.8024(6) . ?
I4 Cu2 2.6722(5) . ?
I4 Cu3 2.7659(6) . ?
I4 Cu4 2.6250(6) . ?
I5 Cu5 2.6810(5) . ?
I5 Cu6 2.6785(5) . ?
I5 Cu7 2.6903(5) . ?
I6 Cu5 2.7616(5) . ?
I6 Cu6 2.6911(6) . ?
I6 Cu8 2.6147(6) . ?
I7 Cu5 2.6272(5) . ?
I7 Cu7 2.6129(6) . ?
I7 Cu8 2.8187(6) . ?
I8 Cu6 2.6368(6) . ?
I8 Cu7 2.6789(6) . ?
I8 Cu8 2.7058(6) . ?
Cu1 Cu2 2.7018(7) . ?
Cu1 Cu3 2.6030(7) . ?
Cu1 Cu4 2.7793(7) . ?
Cu1 S1 2.2895(10) . ?
Cu2 Cu3 2.7966(7) . ?
Cu2 Cu4 2.6763(7) . ?
Cu2 S8 2.3037(10) 1_444 ?
Cu3 Cu4 2.7236(7) . ?
Cu3 S2 2.2818(10) 1_655 ?
Cu4 S3 2.3047(11) . ?
Cu5 Cu6 2.8164(7) . ?
Cu5 Cu7 2.6480(7) . ?
Cu5 Cu8 2.6972(7) . ?
Cu5 S5 2.2906(10) . ?
Cu6 Cu7 2.7266(7) . ?
Cu6 Cu8 2.6693(7) . ?
Cu6 S4 2.3058(10) . ?
Cu7 Cu8 2.7517(7) . ?
Cu7 S6 2.2941(12) 1_655 ?
Cu8 S7 2.2972(10) . ?
S1 C7 1.821(4) . ?
S1 C1A 1.868(5) . ?
S1 C1B 1.799(13) . ?
S2 C10 1.821(4) . ?
S2 C11 1.825(4) . ?
S3 C23 1.833(5) . ?
S3 C17A 1.852(5) . ?
S3 C17B 1.919(16) . ?
S4 C26 1.820(5) . ?
S4 C27 1.817(4) . ?
S5 C33 1.825(4) . ?
S5 C39 1.822(4) . ?
S6 C42 1.832(4) . ?
S6 C43 1.816(5) . ?
S7 C55 1.805(5) . ?
S7 C49A 1.861(6) . ?
S7 C49B 1.848(16) . ?
S8 C58 1.811(5) . ?
S8 C59A 1.862(5) . ?
S8 C59B 1.823(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.455(5) . ?
C8 C9 1.180(6) . ?
C9 C10 1.463(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 1.0000 . ?
C11 C12 1.515(6) . ?
C11 C16 1.527(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.529(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.520(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.497(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.536(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.454(6) . ?
C24 C25 1.170(6) . ?
C25 C26 1.460(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 1.0000 . ?
C27 H27A 1.0000 . ?
C27 C28A 1.449(7) . ?
C27 C32A 1.514(9) . ?
C27 C28B 1.53(2) . ?
C27 C32B 1.426(19) . ?
C33 H33 1.0000 . ?
C33 C34 1.513(6) . ?
C33 C38 1.511(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.523(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.499(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.502(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.540(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.458(6) . ?
C40 C41 1.191(6) . ?
C41 C42 1.460(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43 1.0000 . ?
C43 C44 1.526(6) . ?
C43 C48 1.523(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.518(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.528(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.514(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.531(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.463(6) . ?
C56 C57 1.190(6) . ?
C57 C58 1.458(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C1A H1A 1.0000 . ?
C1A C2A 1.517(7) . ?
C1A C6A 1.535(7) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.544(13) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.513(15) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.534(10) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.532(9) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C17A H17A 1.0000 . ?
C17A C18A 1.520(7) . ?
C17A C22A 1.525(8) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.529(8) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.511(9) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.514(11) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.555(9) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A C29A 1.500(9) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.459(11) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30A C31A 1.545(10) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.522(10) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C49A H49A 1.0000 . ?
C49A C50A 1.481(9) . ?
C49A C54A 1.521(7) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C50A C51A 1.548(9) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51A C52A 1.518(10) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C52A C53A 1.483(10) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C53A C54A 1.532(8) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C59A H59A 1.0000 . ?
C59A C60A 1.516(8) . ?
C59A C64A 1.527(8) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C60A C61A 1.533(9) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.494(10) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C62A C63A 1.514(9) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C63A C64A 1.528(8) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C1B H1B 1.0000 . ?
C1B C2B 1.50(2) . ?
C1B C6B 1.52(2) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.53(4) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.54(4) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.48(2) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.51(2) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C17B H17B 1.0000 . ?
C17B C18B 1.49(2) . ?
C17B C22B 1.53(2) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C18B C19B 1.55(2) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C19B C20B 1.50(3) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C20B C21B 1.47(3) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.53(3) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C28B C29B 1.53(3) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C30B 1.51(3) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C30B C31B 1.47(3) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.56(3) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C49B H49B 1.0000 . ?
C49B C50B 1.50(2) . ?
C49B C54B 1.50(2) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C50B C51B 1.54(2) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C51B C52B 1.57(2) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C52B C53B 1.43(3) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C53B C54B 1.58(3) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C59B H59B 1.0000 . ?
C59B C60B 1.494(18) . ?
C59B C64B 1.52(2) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C60B C61B 1.51(2) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C62B 1.53(2) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C62B C63B 1.49(2) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C63B C64B 1.53(2) . ?
C64B H64C 0.9900 . ?
C64B H64D 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
Cu2 I1 Cu1 59.859(15) . . ?
Cu3 I1 Cu1 57.731(15) . . ?
Cu3 I1 Cu2 63.028(15) . . ?
Cu2 I2 Cu1 60.228(15) . . ?
Cu2 I2 Cu4 60.186(16) . . ?
Cu4 I2 Cu1 61.863(15) . . ?
Cu1 I3 Cu3 59.762(16) . . ?
Cu1 I3 Cu4 61.786(15) . . ?
Cu3 I3 Cu4 60.143(16) . . ?
Cu2 I4 Cu3 61.867(15) . . ?
Cu4 I4 Cu2 60.684(15) . . ?
Cu4 I4 Cu3 60.626(16) . . ?
Cu5 I5 Cu7 59.074(16) . . ?
Cu6 I5 Cu5 63.403(15) . . ?
Cu6 I5 Cu7 61.041(16) . . ?
Cu6 I6 Cu5 62.182(15) . . ?
Cu8 I6 Cu5 60.149(15) . . ?
Cu8 I6 Cu6 60.390(17) . . ?
Cu5 I7 Cu8 59.250(15) . . ?
Cu7 I7 Cu5 60.707(16) . . ?
Cu7 I7 Cu8 60.736(16) . . ?
Cu6 I8 Cu7 61.712(16) . . ?
Cu6 I8 Cu8 59.934(16) . . ?
Cu7 I8 Cu8 61.461(16) . . ?
I1 Cu1 Cu4 106.841(19) . . ?
I2 Cu1 I1 112.103(18) . . ?
I2 Cu1 Cu4 58.250(16) . . ?
I3 Cu1 I1 114.576(19) . . ?
I3 Cu1 I2 111.989(18) . . ?
I3 Cu1 Cu2 112.42(2) . . ?
I3 Cu1 Cu3 60.582(16) . . ?
I3 Cu1 Cu4 62.687(16) . . ?
Cu2 Cu1 I1 59.325(15) . . ?
Cu2 Cu1 I2 58.617(15) . . ?
Cu2 Cu1 Cu4 58.434(17) . . ?
Cu3 Cu1 I1 59.891(16) . . ?
Cu3 Cu1 I2 110.71(2) . . ?
Cu3 Cu1 Cu2 63.600(18) . . ?
Cu3 Cu1 Cu4 60.695(18) . . ?
S1 Cu1 I1 105.73(3) . . ?
S1 Cu1 I2 96.43(3) . . ?
S1 Cu1 I3 114.51(3) . . ?
S1 Cu1 Cu2 132.49(3) . . ?
S1 Cu1 Cu3 152.37(4) . . ?
S1 Cu1 Cu4 144.55(3) . . ?
I1 Cu2 Cu1 60.816(15) . . ?
I1 Cu2 Cu3 58.067(15) . . ?
I2 Cu2 I1 115.680(19) . . ?
I2 Cu2 I4 113.387(18) . . ?
I2 Cu2 Cu1 61.155(16) . . ?
I2 Cu2 Cu3 107.008(19) . . ?
I2 Cu2 Cu4 60.331(16) . . ?
I4 Cu2 I1 109.034(18) . . ?
I4 Cu2 Cu1 108.479(19) . . ?
I4 Cu2 Cu3 60.713(15) . . ?
I4 Cu2 Cu4 58.785(16) . . ?
Cu1 Cu2 Cu3 56.480(17) . . ?
Cu4 Cu2 I1 111.09(2) . . ?
Cu4 Cu2 Cu1 62.233(18) . . ?
Cu4 Cu2 Cu3 59.642(18) . . ?
S8 Cu2 I1 100.64(3) 1_444 . ?
S8 Cu2 I2 102.60(3) 1_444 . ?
S8 Cu2 I4 114.86(3) 1_444 . ?
S8 Cu2 Cu1 136.54(3) 1_444 . ?
S8 Cu2 Cu3 149.00(4) 1_444 . ?
S8 Cu2 Cu4 148.02(3) 1_444 . ?
I1 Cu3 I4 106.979(18) . . ?
I1 Cu3 Cu2 58.904(14) . . ?
I1 Cu3 Cu4 110.36(2) . . ?
I3 Cu3 I1 115.968(19) . . ?
I3 Cu3 I4 114.96(2) . . ?
I3 Cu3 Cu2 108.71(2) . . ?
I3 Cu3 Cu4 63.171(16) . . ?
I4 Cu3 Cu2 57.419(15) . . ?
Cu1 Cu3 I1 62.378(16) . . ?
Cu1 Cu3 I3 59.657(16) . . ?
Cu1 Cu3 I4 108.59(2) . . ?
Cu1 Cu3 Cu2 59.920(18) . . ?
Cu1 Cu3 Cu4 62.856(18) . . ?
Cu4 Cu3 I4 57.127(16) . . ?
Cu4 Cu3 Cu2 57.982(17) . . ?
S2 Cu3 I1 111.80(3) 1_655 . ?
S2 Cu3 I3 108.42(3) 1_655 . ?
S2 Cu3 I4 97.21(3) 1_655 . ?
S2 Cu3 Cu1 154.17(3) 1_655 . ?
S2 Cu3 Cu2 141.46(3) 1_655 . ?
S2 Cu3 Cu4 135.62(3) 1_655 . ?
I2 Cu4 I3 107.298(18) . . ?
I2 Cu4 Cu1 59.887(15) . . ?
I2 Cu4 Cu3 108.48(2) . . ?
I4 Cu4 I2 114.188(19) . . ?
I4 Cu4 I3 113.73(2) . . ?
I4 Cu4 Cu1 107.56(2) . . ?
I4 Cu4 Cu2 60.530(16) . . ?
I4 Cu4 Cu3 62.248(17) . . ?
Cu1 Cu4 I3 55.527(15) . . ?
Cu2 Cu4 I2 59.483(15) . . ?
Cu2 Cu4 I3 107.07(2) . . ?
Cu2 Cu4 Cu1 59.333(17) . . ?
Cu2 Cu4 Cu3 62.376(18) . . ?
Cu3 Cu4 I3 56.687(15) . . ?
Cu3 Cu4 Cu1 56.449(17) . . ?
S3 Cu4 I2 109.13(4) . . ?
S3 Cu4 I3 93.06(3) . . ?
S3 Cu4 I4 117.23(4) . . ?
S3 Cu4 Cu1 133.29(4) . . ?
S3 Cu4 Cu2 158.93(4) . . ?
S3 Cu4 Cu3 137.33(4) . . ?
I5 Cu5 I6 107.885(18) . . ?
I5 Cu5 Cu6 58.255(15) . . ?
I5 Cu5 Cu8 108.52(2) . . ?
I6 Cu5 Cu6 57.681(16) . . ?
I7 Cu5 I5 113.497(19) . . ?
I7 Cu5 I6 115.594(18) . . ?
I7 Cu5 Cu6 109.202(19) . . ?
I7 Cu5 Cu7 59.379(16) . . ?
I7 Cu5 Cu8 63.914(16) . . ?
Cu7 Cu5 I5 60.638(16) . . ?
Cu7 Cu5 I6 108.25(2) . . ?
Cu7 Cu5 Cu6 59.769(18) . . ?
Cu7 Cu5 Cu8 61.960(19) . . ?
Cu8 Cu5 I6 57.224(16) . . ?
Cu8 Cu5 Cu6 57.863(17) . . ?
S5 Cu5 I5 109.54(3) . . ?
S5 Cu5 I6 97.94(3) . . ?
S5 Cu5 I7 111.24(3) . . ?
S5 Cu5 Cu6 138.99(3) . . ?
S5 Cu5 Cu7 153.71(3) . . ?
S5 Cu5 Cu8 139.57(3) . . ?
I5 Cu6 I6 110.063(19) . . ?
I5 Cu6 Cu5 58.342(14) . . ?
I5 Cu6 Cu7 59.693(16) . . ?
I6 Cu6 Cu5 60.138(16) . . ?
I6 Cu6 Cu7 108.04(2) . . ?
I8 Cu6 I5 112.77(2) . . ?
I8 Cu6 I6 114.05(2) . . ?
I8 Cu6 Cu5 107.056(19) . . ?
I8 Cu6 Cu7 59.905(16) . . ?
I8 Cu6 Cu8 61.317(17) . . ?
Cu7 Cu6 Cu5 57.046(17) . . ?
Cu8 Cu6 I5 109.43(2) . . ?
Cu8 Cu6 I6 58.387(17) . . ?
Cu8 Cu6 Cu5 58.828(17) . . ?
Cu8 Cu6 Cu7 61.312(18) . . ?
S4 Cu6 I5 101.57(3) . . ?
S4 Cu6 I6 106.71(4) . . ?
S4 Cu6 I8 110.79(3) . . ?
S4 Cu6 Cu5 141.87(4) . . ?
S4 Cu6 Cu7 144.57(4) . . ?
S4 Cu6 Cu8 148.63(4) . . ?
I5 Cu7 Cu6 59.266(15) . . ?
I5 Cu7 Cu8 106.67(2) . . ?
I7 Cu7 I5 113.66(2) . . ?
I7 Cu7 I8 114.63(2) . . ?
I7 Cu7 Cu5 59.914(16) . . ?
I7 Cu7 Cu6 112.45(2) . . ?
I7 Cu7 Cu8 63.332(17) . . ?
I8 Cu7 I5 111.063(19) . . ?
I8 Cu7 Cu6 58.383(16) . . ?
I8 Cu7 Cu8 59.751(17) . . ?
Cu5 Cu7 I5 60.288(16) . . ?
Cu5 Cu7 I8 110.86(2) . . ?
Cu5 Cu7 Cu6 63.185(19) . . ?
Cu5 Cu7 Cu8 59.898(18) . . ?
Cu6 Cu7 Cu8 58.318(18) . . ?
S6 Cu7 I5 111.74(3) 1_655 . ?
S6 Cu7 I7 107.47(3) 1_655 . ?
S6 Cu7 I8 97.02(4) 1_655 . ?
S6 Cu7 Cu5 152.07(4) 1_655 . ?
S6 Cu7 Cu6 139.08(4) 1_655 . ?
S6 Cu7 Cu8 140.47(4) 1_655 . ?
I6 Cu8 I7 114.09(2) . . ?
I6 Cu8 I8 114.29(2) . . ?
I6 Cu8 Cu5 62.627(17) . . ?
I6 Cu8 Cu6 61.223(17) . . ?
I6 Cu8 Cu7 109.53(2) . . ?
I8 Cu8 I7 107.44(2) . . ?
I8 Cu8 Cu7 58.788(17) . . ?
Cu5 Cu8 I7 56.836(15) . . ?
Cu5 Cu8 I8 108.55(2) . . ?
Cu5 Cu8 Cu7 58.142(18) . . ?
Cu6 Cu8 I7 107.92(2) . . ?
Cu6 Cu8 I8 58.749(17) . . ?
Cu6 Cu8 Cu5 63.309(18) . . ?
Cu6 Cu8 Cu7 60.369(19) . . ?
Cu7 Cu8 I7 55.931(15) . . ?
S7 Cu8 I6 115.42(4) . . ?
S7 Cu8 I7 93.70(3) . . ?
S7 Cu8 I8 109.90(3) . . ?
S7 Cu8 Cu5 137.15(4) . . ?
S7 Cu8 Cu6 157.63(3) . . ?
S7 Cu8 Cu7 133.40(4) . . ?
C7 S1 Cu1 99.20(14) . . ?
C7 S1 C1A 95.6(2) . . ?
C1A S1 Cu1 110.20(16) . . ?
C1B S1 Cu1 112.4(4) . . ?
C1B S1 C7 121.9(5) . . ?
C10 S2 Cu3 104.90(13) . 1_455 ?
C10 S2 C11 100.6(2) . . ?
C11 S2 Cu3 115.33(13) . 1_455 ?
C23 S3 Cu4 102.42(15) . . ?
C23 S3 C17A 94.6(2) . . ?
C23 S3 C17B 124.4(5) . . ?
C17A S3 Cu4 116.28(17) . . ?
C17B S3 Cu4 101.9(5) . . ?
C26 S4 Cu6 101.27(15) . . ?
C27 S4 Cu6 110.07(16) . . ?
C27 S4 C26 100.7(3) . . ?
C33 S5 Cu5 113.89(13) . . ?
C39 S5 Cu5 103.48(14) . . ?
C39 S5 C33 99.9(2) . . ?
C42 S6 Cu7 104.39(15) . 1_455 ?
C43 S6 Cu7 110.49(14) . 1_455 ?
C43 S6 C42 104.2(2) . . ?
C55 S7 Cu8 99.74(15) . . ?
C55 S7 C49A 107.8(3) . . ?
C55 S7 C49B 82.3(6) . . ?
C49A S7 Cu8 109.17(18) . . ?
C49B S7 Cu8 117.9(5) . . ?
C58 S8 Cu2 104.81(15) . 1_666 ?
C58 S8 C59A 108.6(3) . . ?
C58 S8 C59B 86.6(5) . . ?
C59A S8 Cu2 105.76(18) . 1_666 ?
S1 C7 H7A 109.0 . . ?
S1 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 S1 113.0(3) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C9 C8 C7 174.3(5) . . ?
C8 C9 C10 172.3(5) . . ?
S2 C10 H10A 110.0 . . ?
S2 C10 H10B 110.0 . . ?
C9 C10 S2 108.4(3) . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
S2 C11 H11 107.9 . . ?
C12 C11 S2 108.6(3) . . ?
C12 C11 H11 107.9 . . ?
C12 C11 C16 112.1(4) . . ?
C16 C11 S2 112.3(3) . . ?
C16 C11 H11 107.9 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C11 C12 C13 110.5(5) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 C12 110.8(5) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 112.7(5) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C14 C15 C16 111.1(5) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C11 C16 C15 109.6(4) . . ?
C11 C16 H16A 109.8 . . ?
C11 C16 H16B 109.8 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
S3 C23 H23A 109.3 . . ?
S3 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 S3 111.7(3) . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C25 C24 C23 175.9(5) . . ?
C24 C25 C26 176.8(5) . . ?
S4 C26 H26A 108.9 . . ?
S4 C26 H26B 108.9 . . ?
C25 C26 S4 113.5(4) . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
S4 C27 H27 106.1 . . ?
S4 C27 H27A 103.1 . . ?
C28A C27 S4 115.0(4) . . ?
C28A C27 H27 106.1 . . ?
C28A C27 C32A 113.1(5) . . ?
C32A C27 S4 109.8(4) . . ?
C32A C27 H27 106.1 . . ?
C28B C27 S4 104.9(8) . . ?
C28B C27 H27A 103.1 . . ?
C32B C27 S4 125.7(9) . . ?
C32B C27 H27A 103.1 . . ?
C32B C27 C28B 114.2(12) . . ?
S5 C33 H33 107.8 . . ?
C34 C33 S5 108.7(3) . . ?
C34 C33 H33 107.8 . . ?
C38 C33 S5 113.4(3) . . ?
C38 C33 H33 107.8 . . ?
C38 C33 C34 111.2(4) . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C33 C34 C35 110.1(4) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 C34 111.7(4) . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C35 C36 C37 111.0(4) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
C36 C37 C38 111.3(5) . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C33 C38 C37 110.1(4) . . ?
C33 C38 H38A 109.6 . . ?
C33 C38 H38B 109.6 . . ?
C37 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.2 . . ?
S5 C39 H39A 109.6 . . ?
S5 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 S5 110.2(3) . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C41 C40 C39 174.2(5) . . ?
C40 C41 C42 175.1(5) . . ?
S6 C42 H42A 109.5 . . ?
S6 C42 H42B 109.5 . . ?
C41 C42 S6 110.9(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.0 . . ?
S6 C43 H43 106.4 . . ?
C44 C43 S6 111.4(3) . . ?
C44 C43 H43 106.4 . . ?
C48 C43 S6 114.1(3) . . ?
C48 C43 H43 106.4 . . ?
C48 C43 C44 111.6(4) . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C45 C44 C43 110.4(5) . . ?
C45 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C44 C45 C46 111.4(4) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C45 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
C47 C46 C45 111.4(4) . . ?
C47 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C46 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
C46 C47 C48 111.0(5) . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
C43 C48 C47 111.3(4) . . ?
C43 C48 H48A 109.4 . . ?
C43 C48 H48B 109.4 . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
S7 C55 H55A 108.5 . . ?
S7 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
C56 C55 S7 115.1(4) . . ?
C56 C55 H55A 108.5 . . ?
C56 C55 H55B 108.5 . . ?
C57 C56 C55 177.4(5) . . ?
C56 C57 C58 177.6(5) . . ?
S8 C58 H58A 109.0 . . ?
S8 C58 H58B 109.0 . . ?
C57 C58 S8 112.8(4) . . ?
C57 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
S1 C1A H1A 109.0 . . ?
C2A C1A S1 108.9(4) . . ?
C2A C1A H1A 109.0 . . ?
C2A C1A C6A 111.5(5) . . ?
C6A C1A S1 109.4(4) . . ?
C6A C1A H1A 109.0 . . ?
C1A C2A H2AA 109.7 . . ?
C1A C2A H2AB 109.7 . . ?
C1A C2A C3A 110.1(7) . . ?
H2AA C2A H2AB 108.2 . . ?
C3A C2A H2AA 109.6 . . ?
C3A C2A H2AB 109.7 . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 108.1 . . ?
C4A C3A C2A 110.6(10) . . ?
C4A C3A H3AA 109.5 . . ?
C4A C3A H3AB 109.5 . . ?
C3A C4A H4AA 109.6 . . ?
C3A C4A H4AB 109.6 . . ?
C3A C4A C5A 110.1(7) . . ?
H4AA C4A H4AB 108.1 . . ?
C5A C4A H4AA 109.6 . . ?
C5A C4A H4AB 109.6 . . ?
C4A C5A H5AA 109.2 . . ?
C4A C5A H5AB 109.2 . . ?
H5AA C5A H5AB 107.9 . . ?
C6A C5A C4A 112.0(5) . . ?
C6A C5A H5AA 109.2 . . ?
C6A C5A H5AB 109.2 . . ?
C1A C6A H6AA 109.5 . . ?
C1A C6A H6AB 109.5 . . ?
C5A C6A C1A 110.5(6) . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 108.1 . . ?
S3 C17A H17A 108.3 . . ?
C18A C17A S3 114.9(4) . . ?
C18A C17A H17A 108.3 . . ?
C18A C17A C22A 111.1(5) . . ?
C22A C17A S3 105.8(4) . . ?
C22A C17A H17A 108.3 . . ?
C17A C18A H18A 109.3 . . ?
C17A C18A H18B 109.3 . . ?
C17A C18A C19A 111.5(5) . . ?
H18A C18A H18B 108.0 . . ?
C19A C18A H18A 109.3 . . ?
C19A C18A H18B 109.3 . . ?
C18A C19A H19A 109.4 . . ?
C18A C19A H19B 109.4 . . ?
H19A C19A H19B 108.0 . . ?
C20A C19A C18A 111.3(6) . . ?
C20A C19A H19A 109.4 . . ?
C20A C19A H19B 109.4 . . ?
C19A C20A H20A 109.3 . . ?
C19A C20A H20B 109.3 . . ?
C19A C20A C21A 111.6(6) . . ?
H20A C20A H20B 108.0 . . ?
C21A C20A H20A 109.3 . . ?
C21A C20A H20B 109.3 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
C20A C21A C22A 110.6(6) . . ?
H21A C21A H21B 108.1 . . ?
C22A C21A H21A 109.5 . . ?
C22A C21A H21B 109.5 . . ?
C17A C22A C21A 109.9(5) . . ?
C17A C22A H22A 109.7 . . ?
C17A C22A H22B 109.7 . . ?
C21A C22A H22A 109.7 . . ?
C21A C22A H22B 109.7 . . ?
H22A C22A H22B 108.2 . . ?
C27 C28A H28A 109.3 . . ?
C27 C28A H28B 109.3 . . ?
C27 C28A C29A 111.7(6) . . ?
H28A C28A H28B 107.9 . . ?
C29A C28A H28A 109.3 . . ?
C29A C28A H28B 109.3 . . ?
C28A C29A H29A 108.9 . . ?
C28A C29A H29B 108.9 . . ?
H29A C29A H29B 107.7 . . ?
C30A C29A C28A 113.5(7) . . ?
C30A C29A H29A 108.9 . . ?
C30A C29A H29B 108.9 . . ?
C29A C30A H30A 109.4 . . ?
C29A C30A H30B 109.4 . . ?
C29A C30A C31A 111.2(6) . . ?
H30A C30A H30B 108.0 . . ?
C31A C30A H30A 109.4 . . ?
C31A C30A H30B 109.4 . . ?
C30A C31A H31A 109.8 . . ?
C30A C31A H31B 109.8 . . ?
H31A C31A H31B 108.3 . . ?
C32A C31A C30A 109.3(7) . . ?
C32A C31A H31A 109.8 . . ?
C32A C31A H31B 109.8 . . ?
C27 C32A C31A 110.5(7) . . ?
C27 C32A H32A 109.6 . . ?
C27 C32A H32B 109.6 . . ?
C31A C32A H32A 109.6 . . ?
C31A C32A H32B 109.6 . . ?
H32A C32A H32B 108.1 . . ?
S7 C49A H49A 105.9 . . ?
C50A C49A S7 114.9(5) . . ?
C50A C49A H49A 105.9 . . ?
C50A C49A C54A 112.8(5) . . ?
C54A C49A S7 110.8(4) . . ?
C54A C49A H49A 105.9 . . ?
C49A C50A H50A 109.3 . . ?
C49A C50A H50B 109.3 . . ?
C49A C50A C51A 111.4(7) . . ?
H50A C50A H50B 108.0 . . ?
C51A C50A H50A 109.3 . . ?
C51A C50A H50B 109.3 . . ?
C50A C51A H51A 109.7 . . ?
C50A C51A H51B 109.7 . . ?
H51A C51A H51B 108.2 . . ?
C52A C51A C50A 109.9(6) . . ?
C52A C51A H51A 109.7 . . ?
C52A C51A H51B 109.7 . . ?
C51A C52A H52A 109.6 . . ?
C51A C52A H52B 109.6 . . ?
H52A C52A H52B 108.1 . . ?
C53A C52A C51A 110.3(7) . . ?
C53A C52A H52A 109.6 . . ?
C53A C52A H52B 109.6 . . ?
C52A C53A H53A 109.2 . . ?
C52A C53A H53B 109.2 . . ?
C52A C53A C54A 111.8(5) . . ?
H53A C53A H53B 107.9 . . ?
C54A C53A H53A 109.2 . . ?
C54A C53A H53B 109.2 . . ?
C49A C54A C53A 110.6(5) . . ?
C49A C54A H54A 109.5 . . ?
C49A C54A H54B 109.5 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
H54A C54A H54B 108.1 . . ?
S8 C59A H59A 107.0 . . ?
C60A C59A S8 111.1(4) . . ?
C60A C59A H59A 107.0 . . ?
C60A C59A C64A 111.7(5) . . ?
C64A C59A S8 112.7(4) . . ?
C64A C59A H59A 107.0 . . ?
C59A C60A H60A 109.6 . . ?
C59A C60A H60B 109.6 . . ?
C59A C60A C61A 110.1(5) . . ?
H60A C60A H60B 108.2 . . ?
C61A C60A H60A 109.6 . . ?
C61A C60A H60B 109.6 . . ?
C60A C61A H61A 109.1 . . ?
C60A C61A H61B 109.1 . . ?
H61A C61A H61B 107.9 . . ?
C62A C61A C60A 112.3(6) . . ?
C62A C61A H61A 109.1 . . ?
C62A C61A H61B 109.1 . . ?
C61A C62A H62A 109.5 . . ?
C61A C62A H62B 109.5 . . ?
C61A C62A C63A 110.5(6) . . ?
H62A C62A H62B 108.1 . . ?
C63A C62A H62A 109.5 . . ?
C63A C62A H62B 109.5 . . ?
C62A C63A H63A 109.4 . . ?
C62A C63A H63B 109.4 . . ?
C62A C63A C64A 111.1(6) . . ?
H63A C63A H63B 108.0 . . ?
C64A C63A H63A 109.4 . . ?
C64A C63A H63B 109.4 . . ?
C59A C64A C63A 110.3(5) . . ?
C59A C64A H64A 109.6 . . ?
C59A C64A H64B 109.6 . . ?
C63A C64A H64A 109.6 . . ?
C63A C64A H64B 109.6 . . ?
H64A C64A H64B 108.1 . . ?
S1 C1B H1B 107.4 . . ?
C2B C1B S1 108.7(10) . . ?
C2B C1B H1B 107.4 . . ?
C2B C1B C6B 112.6(13) . . ?
C6B C1B S1 113.0(10) . . ?
C6B C1B H1B 107.4 . . ?
C1B C2B H2BA 109.8 . . ?
C1B C2B H2BB 109.8 . . ?
C1B C2B C3B 109(2) . . ?
H2BA C2B H2BB 108.3 . . ?
C3B C2B H2BA 109.8 . . ?
C3B C2B H2BB 109.8 . . ?
C2B C3B H3BA 109.3 . . ?
C2B C3B H3BB 109.3 . . ?
C2B C3B C4B 112(3) . . ?
H3BA C3B H3BB 108.0 . . ?
C4B C3B H3BA 109.3 . . ?
C4B C3B H3BB 109.3 . . ?
C3B C4B H4BA 110.0 . . ?
C3B C4B H4BB 110.0 . . ?
H4BA C4B H4BB 108.3 . . ?
C5B C4B C3B 109(3) . . ?
C5B C4B H4BA 110.0 . . ?
C5B C4B H4BB 110.0 . . ?
C4B C5B H5BA 109.4 . . ?
C4B C5B H5BB 109.4 . . ?
C4B C5B C6B 111.0(16) . . ?
H5BA C5B H5BB 108.0 . . ?
C6B C5B H5BA 109.4 . . ?
C6B C5B H5BB 109.4 . . ?
C1B C6B H6BA 109.3 . . ?
C1B C6B H6BB 109.3 . . ?
C5B C6B C1B 111.7(14) . . ?
C5B C6B H6BA 109.3 . . ?
C5B C6B H6BB 109.3 . . ?
H6BA C6B H6BB 107.9 . . ?
S3 C17B H17B 109.1 . . ?
C18B C17B S3 110.1(11) . . ?
C18B C17B H17B 109.1 . . ?
C18B C17B C22B 114.6(13) . . ?
C22B C17B S3 104.8(10) . . ?
C22B C17B H17B 109.1 . . ?
C17B C18B H18C 109.7 . . ?
C17B C18B H18D 109.7 . . ?
C17B C18B C19B 109.8(14) . . ?
H18C C18B H18D 108.2 . . ?
C19B C18B H18C 109.7 . . ?
C19B C18B H18D 109.7 . . ?
C18B C19B H19C 109.8 . . ?
C18B C19B H19D 109.8 . . ?
H19C C19B H19D 108.2 . . ?
C20B C19B C18B 109.5(17) . . ?
C20B C19B H19C 109.8 . . ?
C20B C19B H19D 109.8 . . ?
C19B C20B H20C 108.7 . . ?
C19B C20B H20D 108.7 . . ?
H20C C20B H20D 107.6 . . ?
C21B C20B C19B 114(2) . . ?
C21B C20B H20C 108.7 . . ?
C21B C20B H20D 108.7 . . ?
C20B C21B H21C 109.3 . . ?
C20B C21B H21D 109.3 . . ?
C20B C21B C22B 111.8(19) . . ?
H21C C21B H21D 107.9 . . ?
C22B C21B H21C 109.3 . . ?
C22B C21B H21D 109.3 . . ?
C17B C22B C21B 109.5(15) . . ?
C17B C22B H22C 109.8 . . ?
C17B C22B H22D 109.8 . . ?
C21B C22B H22C 109.8 . . ?
C21B C22B H22D 109.8 . . ?
H22C C22B H22D 108.2 . . ?
C27 C28B H28C 108.8 . . ?
C27 C28B H28D 108.8 . . ?
H28C C28B H28D 107.7 . . ?
C29B C28B C27 113.8(16) . . ?
C29B C28B H28C 108.8 . . ?
C29B C28B H28D 108.8 . . ?
C28B C29B H29C 109.8 . . ?
C28B C29B H29D 109.8 . . ?
H29C C29B H29D 108.2 . . ?
C30B C29B C28B 110(2) . . ?
C30B C29B H29C 109.8 . . ?
C30B C29B H29D 109.8 . . ?
C29B C30B H30C 108.5 . . ?
C29B C30B H30D 108.5 . . ?
H30C C30B H30D 107.5 . . ?
C31B C30B C29B 115(2) . . ?
C31B C30B H30C 108.5 . . ?
C31B C30B H30D 108.5 . . ?
C30B C31B H31C 110.6 . . ?
C30B C31B H31D 110.6 . . ?
C30B C31B C32B 106(2) . . ?
H31C C31B H31D 108.8 . . ?
C32B C31B H31C 110.6 . . ?
C32B C31B H31D 110.6 . . ?
C27 C32B C31B 113.9(17) . . ?
C27 C32B H32C 108.8 . . ?
C27 C32B H32D 108.8 . . ?
C31B C32B H32C 108.8 . . ?
C31B C32B H32D 108.8 . . ?
H32C C32B H32D 107.7 . . ?
S7 C49B H49B 109.1 . . ?
C50B C49B S7 118.6(11) . . ?
C50B C49B H49B 109.1 . . ?
C54B C49B S7 98.4(12) . . ?
C54B C49B H49B 109.1 . . ?
C54B C49B C50B 112.0(15) . . ?
C49B C50B H50C 109.7 . . ?
C49B C50B H50D 109.7 . . ?
C49B C50B C51B 109.8(14) . . ?
H50C C50B H50D 108.2 . . ?
C51B C50B H50C 109.7 . . ?
C51B C50B H50D 109.7 . . ?
C50B C51B H51C 109.1 . . ?
C50B C51B H51D 109.1 . . ?
C50B C51B C52B 112.4(16) . . ?
H51C C51B H51D 107.9 . . ?
C52B C51B H51C 109.1 . . ?
C52B C51B H51D 109.1 . . ?
C51B C52B H52C 108.6 . . ?
C51B C52B H52D 108.6 . . ?
H52C C52B H52D 107.6 . . ?
C53B C52B C51B 114.5(19) . . ?
C53B C52B H52C 108.6 . . ?
C53B C52B H52D 108.6 . . ?
C52B C53B H53C 109.5 . . ?
C52B C53B H53D 109.5 . . ?
C52B C53B C54B 111(2) . . ?
H53C C53B H53D 108.1 . . ?
C54B C53B H53C 109.5 . . ?
C54B C53B H53D 109.5 . . ?
C49B C54B C53B 115.0(18) . . ?
C49B C54B H54C 108.5 . . ?
C49B C54B H54D 108.5 . . ?
C53B C54B H54C 108.5 . . ?
C53B C54B H54D 108.5 . . ?
H54C C54B H54D 107.5 . . ?
S8 C59B H59B 109.4 . . ?
C60B C59B S8 105.0(9) . . ?
C60B C59B H59B 109.4 . . ?
C60B C59B C64B 112.9(12) . . ?
C64B C59B S8 110.6(10) . . ?
C64B C59B H59B 109.4 . . ?
C59B C60B H60C 109.2 . . ?
C59B C60B H60D 109.2 . . ?
C59B C60B C61B 112.0(12) . . ?
H60C C60B H60D 107.9 . . ?
C61B C60B H60C 109.2 . . ?
C61B C60B H60D 109.2 . . ?
C60B C61B H61C 109.6 . . ?
C60B C61B H61D 109.6 . . ?
C60B C61B C62B 110.2(14) . . ?
H61C C61B H61D 108.1 . . ?
C62B C61B H61C 109.6 . . ?
C62B C61B H61D 109.6 . . ?
C61B C62B H62C 109.2 . . ?
C61B C62B H62D 109.2 . . ?
H62C C62B H62D 107.9 . . ?
C63B C62B C61B 112.2(14) . . ?
C63B C62B H62C 109.2 . . ?
C63B C62B H62D 109.2 . . ?
C62B C63B H63C 109.2 . . ?
C62B C63B H63D 109.2 . . ?
C62B C63B C64B 111.8(13) . . ?
H63C C63B H63D 107.9 . . ?
C64B C63B H63C 109.2 . . ?
C64B C63B H63D 109.2 . . ?
C59B C64B C63B 110.5(13) . . ?
C59B C64B H64C 109.5 . . ?
C59B C64B H64D 109.5 . . ?
C63B C64B H64C 109.5 . . ?
C63B C64B H64D 109.5 . . ?
H64C C64B H64D 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 C7 C8 -159.2(3) . . . . ?
Cu1 S1 C1A C2A 51.8(4) . . . . ?
Cu1 S1 C1A C6A 173.9(4) . . . . ?
Cu1 S1 C1B C2B -52.7(12) . . . . ?
Cu1 S1 C1B C6B -178.4(10) . . . . ?
Cu2 S8 C58 C57 158.9(3) 1_666 . . . ?
Cu2 S8 C59A C60A 174.5(4) 1_666 . . . ?
Cu2 S8 C59A C64A 48.2(5) 1_666 . . . ?
Cu2 S8 C59B C60B -98.6(9) 1_666 . . . ?
Cu2 S8 C59B C64B 23.5(12) 1_666 . . . ?
Cu3 S2 C10 C9 158.4(3) 1_455 . . . ?
Cu3 S2 C11 C12 -90.2(3) 1_455 . . . ?
Cu3 S2 C11 C16 34.4(4) 1_455 . . . ?
Cu4 S3 C23 C24 151.1(3) . . . . ?
Cu4 S3 C17A C18A 31.5(5) . . . . ?
Cu4 S3 C17A C22A -91.5(4) . . . . ?
Cu5 S5 C33 C34 85.0(3) . . . . ?
Cu5 S5 C33 C38 -39.2(4) . . . . ?
Cu5 S5 C39 C40 -172.1(3) . . . . ?
Cu6 S4 C26 C25 -165.2(3) . . . . ?
Cu6 S4 C27 C28A 174.5(4) . . . . ?
Cu6 S4 C27 C32A 45.7(5) . . . . ?
Cu6 S4 C27 C28B 99.2(9) . . . . ?
Cu6 S4 C27 C32B -36.3(12) . . . . ?
Cu7 S6 C42 C41 139.3(3) 1_455 . . . ?
Cu7 S6 C43 C44 172.4(3) 1_455 . . . ?
Cu7 S6 C43 C48 44.9(3) 1_455 . . . ?
Cu8 S7 C55 C56 -156.1(3) . . . . ?
Cu8 S7 C49A C50A -41.6(6) . . . . ?
Cu8 S7 C49A C54A -170.8(4) . . . . ?
Cu8 S7 C49B C50B -23.5(16) . . . . ?
Cu8 S7 C49B C54B 97.3(11) . . . . ?
S1 C1A C2A C3A 177.9(6) . . . . ?
S1 C1A C6A C5A -175.5(5) . . . . ?
S1 C1B C2B C3B -179(2) . . . . ?
S1 C1B C6B C5B 177.6(12) . . . . ?
S2 C11 C12 C13 -178.7(3) . . . . ?
S2 C11 C16 C15 -179.3(4) . . . . ?
S3 C17A C18A C19A -176.0(4) . . . . ?
S3 C17A C22A C21A -178.2(5) . . . . ?
S3 C17B C18B C19B 172.8(12) . . . . ?
S3 C17B C22B C21B -173.8(13) . . . . ?
S4 C27 C28A C29A 179.3(5) . . . . ?
S4 C27 C32A C31A -174.3(6) . . . . ?
S4 C27 C28B C29B 174.3(15) . . . . ?
S4 C27 C32B C31B -176.6(13) . . . . ?
S5 C33 C34 C35 177.5(3) . . . . ?
S5 C33 C38 C37 179.4(4) . . . . ?
S6 C43 C44 C45 175.4(3) . . . . ?
S6 C43 C48 C47 -177.4(3) . . . . ?
S7 C49A C50A C51A 178.1(6) . . . . ?
S7 C49A C54A C53A -177.2(4) . . . . ?
S7 C49B C50B C51B 168.0(12) . . . . ?
S7 C49B C54B C53B -178.3(17) . . . . ?
S8 C59A C60A C61A 178.6(5) . . . . ?
S8 C59A C64A C63A -178.5(5) . . . . ?
S8 C59B C60B C61B 175.8(11) . . . . ?
S8 C59B C64B C63B -170.6(10) . . . . ?
C7 S1 C1A C2A 153.8(4) . . . . ?
C7 S1 C1A C6A -84.1(4) . . . . ?
C7 S1 C1B C2B 64.8(12) . . . . ?
C7 S1 C1B C6B -60.9(12) . . . . ?
C10 S2 C11 C12 157.6(3) . . . . ?
C10 S2 C11 C16 -77.8(4) . . . . ?
C11 S2 C10 C9 -81.6(3) . . . . ?
C11 C12 C13 C14 -54.4(7) . . . . ?
C12 C11 C16 C15 -56.8(6) . . . . ?
C12 C13 C14 C15 54.9(8) . . . . ?
C13 C14 C15 C16 -55.7(7) . . . . ?
C14 C15 C16 C11 55.5(7) . . . . ?
C16 C11 C12 C13 56.7(5) . . . . ?
C23 S3 C17A C18A -74.8(4) . . . . ?
C23 S3 C17A C22A 162.3(4) . . . . ?
C26 S4 C27 C28A -79.2(5) . . . . ?
C26 S4 C27 C32A 152.0(5) . . . . ?
C26 S4 C27 C28B -154.5(9) . . . . ?
C26 S4 C27 C32B 70.0(12) . . . . ?
C27 S4 C26 C25 81.6(4) . . . . ?
C27 C28A C29A C30A 53.6(10) . . . . ?
C27 C28B C29B C30B 44(3) . . . . ?
C33 S5 C39 C40 70.2(4) . . . . ?
C33 C34 C35 C36 56.7(5) . . . . ?
C34 C33 C38 C37 56.5(6) . . . . ?
C34 C35 C36 C37 -56.4(6) . . . . ?
C35 C36 C37 C38 55.7(6) . . . . ?
C36 C37 C38 C33 -55.8(7) . . . . ?
C38 C33 C34 C35 -57.0(5) . . . . ?
C39 S5 C33 C34 -165.4(3) . . . . ?
C39 S5 C33 C38 70.4(4) . . . . ?
C42 S6 C43 C44 60.8(3) . . . . ?
C42 S6 C43 C48 -66.7(3) . . . . ?
C43 S6 C42 C41 -104.8(4) . . . . ?
C43 C44 C45 C46 56.1(6) . . . . ?
C44 C43 C48 C47 55.3(5) . . . . ?
C44 C45 C46 C47 -56.4(7) . . . . ?
C45 C46 C47 C48 55.0(6) . . . . ?
C46 C47 C48 C43 -54.6(5) . . . . ?
C48 C43 C44 C45 -55.8(5) . . . . ?
C55 S7 C49A C50A 65.9(6) . . . . ?
C55 S7 C49A C54A -63.3(5) . . . . ?
C55 S7 C49B C50B 73.5(14) . . . . ?
C55 S7 C49B C54B -165.7(12) . . . . ?
C58 S8 C59A C60A 62.5(5) . . . . ?
C58 S8 C59A C64A -63.8(5) . . . . ?
C58 S8 C59B C60B 156.1(10) . . . . ?
C58 S8 C59B C64B -81.8(10) . . . . ?
C1A S1 C7 C8 89.3(4) . . . . ?
C1A C2A C3A C4A -58.8(11) . . . . ?
C2A C1A C6A C5A -55.0(7) . . . . ?
C2A C3A C4A C5A 57.8(12) . . . . ?
C3A C4A C5A C6A -56.2(10) . . . . ?
C4A C5A C6A C1A 54.2(8) . . . . ?
C6A C1A C2A C3A 57.1(8) . . . . ?
C17A S3 C23 C24 -90.7(4) . . . . ?
C17A C18A C19A C20A 54.8(7) . . . . ?
C18A C17A C22A C21A 56.5(7) . . . . ?
C18A C19A C20A C21A -55.5(8) . . . . ?
C19A C20A C21A C22A 56.6(9) . . . . ?
C20A C21A C22A C17A -56.8(8) . . . . ?
C22A C17A C18A C19A -55.9(7) . . . . ?
C28A C27 C32A C31A 55.9(9) . . . . ?
C28A C29A C30A C31A -54.4(12) . . . . ?
C29A C30A C31A C32A 55.1(13) . . . . ?
C30A C31A C32A C27 -54.8(11) . . . . ?
C32A C27 C28A C29A -53.5(9) . . . . ?
C49A S7 C55 C56 90.0(4) . . . . ?
C49A C50A C51A C52A 55.9(11) . . . . ?
C50A C49A C54A C53A 52.5(8) . . . . ?
C50A C51A C52A C53A -58.1(11) . . . . ?
C51A C52A C53A C54A 58.5(9) . . . . ?
C52A C53A C54A C49A -54.8(8) . . . . ?
C54A C49A C50A C51A -53.7(9) . . . . ?
C59A S8 C58 C57 -88.4(4) . . . . ?
C59A C60A C61A C62A 55.6(8) . . . . ?
C60A C59A C64A C63A 55.6(8) . . . . ?
C60A C61A C62A C63A -56.8(9) . . . . ?
C61A C62A C63A C64A 57.0(8) . . . . ?
C62A C63A C64A C59A -56.3(9) . . . . ?
C64A C59A C60A C61A -54.6(8) . . . . ?
C1B S1 C7 C8 77.0(6) . . . . ?
C1B C2B C3B C4B 57(4) . . . . ?
C2B C1B C6B C5B 54.0(19) . . . . ?
C2B C3B C4B C5B -60(4) . . . . ?
C3B C4B C5B C6B 59(3) . . . . ?
C4B C5B C6B C1B -57(2) . . . . ?
C6B C1B C2B C3B -53(2) . . . . ?
C17B S3 C23 C24 -94.8(6) . . . . ?
C17B C18B C19B C20B -54(2) . . . . ?
C18B C17B C22B C21B -53(2) . . . . ?
C18B C19B C20B C21B 57(3) . . . . ?
C19B C20B C21B C22B -56(3) . . . . ?
C20B C21B C22B C17B 51(2) . . . . ?
C22B C17B C18B C19B 55(2) . . . . ?
C28B C27 C32B C31B 51(2) . . . . ?
C28B C29B C30B C31B -56(3) . . . . ?
C29B C30B C31B C32B 61(3) . . . . ?
C30B C31B C32B C27 -58(3) . . . . ?
C32B C27 C28B C29B -44(2) . . . . ?
C49B S7 C55 C56 86.8(6) . . . . ?
C49B C50B C51B C52B -54(2) . . . . ?
C50B C49B C54B C53B -53(2) . . . . ?
C50B C51B C52B C53B 53(3) . . . . ?
C51B C52B C53B C54B -48(3) . . . . ?
C52B C53B C54B C49B 49(3) . . . . ?
C54B C49B C50B C51B 54(2) . . . . ?
C59B S8 C58 C57 -79.4(5) . . . . ?
C59B C60B C61B C62B -54.5(18) . . . . ?
C60B C59B C64B C63B -53.3(17) . . . . ?
C60B C61B C62B C63B 55.1(19) . . . . ?
C61B C62B C63B C64B -54.9(19) . . . . ?
C62B C63B C64B C59B 53.2(17) . . . . ?
C64B C59B C60B C61B 55.1(17) . . . . ?

