#------------------------------------------------------------------------------
#$Date: 2020-08-01 01:39:26 +0300 (Sat, 01 Aug 2020) $
#$Revision: 254705 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/51/4135126.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4135126
loop_
_publ_author_name
'Lee, Sanghwa'
'Bootharaju, Megalamane S.'
'Deng, Guocheng'
'Malola, Sami'
'Baek, Woonhyuk'
'Häkkinen, Hannu'
'Zheng, Nanfeng'
'Hyeon, Taeghwan'
_publ_section_title
;
 [Cu32(PET)24H8Cl2](PPh4)2: A Copper Hydride Nanocluster with a Bisquare
 Antiprismatic Core.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c06577
_journal_year                    2020
_chemical_formula_moiety         'C192 H224 Cl2 Cu32 S24, 2(C24 H20 P)'
_chemical_formula_sum            'C240 H264 Cl2 Cu32 P2 S24'
_chemical_formula_weight         6084.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-05-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                116.547(4)
_cell_angle_beta                 103.456(3)
_cell_angle_gamma                104.134(4)
_cell_formula_units_Z            1
_cell_length_a                   18.5763(7)
_cell_length_b                   19.8786(8)
_cell_length_c                   20.7652(7)
_cell_measurement_reflns_used    9634
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      64.6470
_cell_measurement_theta_min      4.3670
_cell_volume                     6113.7(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.783
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -107.00 -68.00   1.00    6.00    --  -41.13-134.00 146.00   39
  2  ω   -113.00 -17.00   1.00    6.00    --  -41.13 -57.00  30.00   96
  3  ω    -67.00  25.00   1.00    6.00    --  -41.13  57.00-180.00   92
  4  ω     39.00  83.00   1.00    6.00    --   41.13-135.00 -33.00   44
  5  ω     56.00 111.00   1.00   15.00    --   89.91-125.00  30.00   55
  6  ω     92.00 117.00   1.00   15.00    --   89.91-125.00 -90.00   25
  7  ω     75.00 164.00   1.00   15.00    --   89.91  30.00 120.00   89
  8  ω     72.00 135.00   1.00   15.00    --   89.91  30.00-150.00   63
  9  ω     38.00 114.00   1.00   15.00    --   89.91 -30.00 150.00   76
 10  ω     45.00 106.00   1.00   15.00    --   89.91-125.00 150.00   61
 11  ω    108.00 162.00   1.00   15.00    --   89.91 125.00  60.00   54
 12  ω     15.00 106.00   1.00   15.00    --   89.91 -30.00 -60.00   91
 13  ω    125.00 150.00   1.00   15.00    --   89.91 125.00 150.00   25
 14  ω     94.00 163.00   1.00   15.00    --   89.91 125.00-180.00   69
 15  ω     12.00 124.00   1.00   15.00    --   89.91 -77.00 150.00  112
 16  ω    -91.00 -65.00   1.00    6.00    --  -41.13 125.00-150.00   26
 17  ω   -107.00 -81.00   1.00    6.00    --  -41.13 -37.00-180.00   26
 18  ω   -111.00 -85.00   1.00    6.00    --  -41.13 -37.00 120.00   26
 19  ω     84.00 110.00   1.00   15.00    --   89.91 -94.00 -30.00   26
 20  ω    119.00 145.00   1.00   15.00    --   89.91 125.00  30.00   26
 21  ω     72.00  98.00   1.00   15.00    --   89.91-125.00-180.00   26
 22  ω     31.00  57.00   1.00   15.00    --   89.91 -94.00 -30.00   26
 23  ω    129.00 169.00   1.00   15.00    --   89.91  77.00-150.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0748401000
_diffrn_orient_matrix_UB_12      0.0084864000
_diffrn_orient_matrix_UB_13      -0.0408072000
_diffrn_orient_matrix_UB_21      -0.0508434000
_diffrn_orient_matrix_UB_22      -0.0913947000
_diffrn_orient_matrix_UB_23      -0.0358066000
_diffrn_orient_matrix_UB_31      -0.0217268000
_diffrn_orient_matrix_UB_32      0.0226162000
_diffrn_orient_matrix_UB_33      0.0720759000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.783
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35992
_diffrn_reflns_point_group_measured_fraction_full 0.783
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         59.998
_diffrn_reflns_theta_min         3.652
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.501
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       block
_exptl_crystal_F_000             3080
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.252
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1243
_refine_ls_number_reflns         17321
_refine_ls_number_restraints     880
_refine_ls_restrained_S_all      1.280
_refine_ls_R_factor_all          0.2482
_refine_ls_R_factor_gt           0.1726
_refine_ls_shift/su_max          2.601
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.4500P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4704
_refine_ls_wR_factor_ref         0.6203
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9764
_reflns_number_total             17321
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c06577_si_002.cif
_cod_data_source_block           Cu32
_cod_original_cell_volume        6113.6(5)
_cod_database_code               4135126
_shelxl_version_number           2013-2
_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.
;
_reflns_odcompleteness_completeness 94.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C10-C9
 1.45 with sigma of 0.01
 C10_$1-C9_$1
 1.46 with sigma of 0.01
 C83-C82
 1.55 with sigma of 0.01
 C82-C84
 2.55 with sigma of 0.01
 C88-C82
 2.55 with sigma of 0.01
 Cu8_$1-H
 2 with sigma of 0.01
 Cu14-H
 1.65 with sigma of 0.01
 Cu13-HA
 1.8 with sigma of 0.01
 Cu6_$1-H
 1.65 with sigma of 0.01
 Cu7_$1-HA
 1.8 with sigma of 0.01
 Cu6_$1-HA
 1.7 with sigma of 0.01
 Cu3_$1-HA
 2 with sigma of 0.01
 Cu6_$1-HC_$1
 2.2 with sigma of 0.01
 HC_$1-Cu6
 2.2 with sigma of 0.01
 C9-C10
 1.5 with sigma of 0.01
 Cu13_$1-H0AA_$1
 1.6 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Cu1A)=1-FVAR(1)
 Sof(Cu1)=FVAR(1)
 Sof(Cu2A)=1-FVAR(2)
 Sof(Cu2)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C9(H9A,H9B), C10(H10A,H10B), C17(H17A,H17B),
 C18(H18A,H18B), C25(H25A,H25B), C26(H26A,H26B), C41(H41A,H41B), C42(H42A,H42B),
  C49(H49A,H49B), C50(H50A,H50B), C57(H57A,H57B), C58(H58A,H58B), C65(H65A,
 H65B), C66(H66A,H66B), C73(H73A,H73B), C74(H74A,H74B), C81(H81A,H81B),
 C82(H82A,H82B), C89(H89A,H89B), C90(H90A,H90B), C97(H97A,H97B), C98(H98A,H98B)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C6(H6), C5(H5), C4(H4), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C32(H32),
  C31(H31), C30(H30), C29(H29), C28(H28), C44(H44), C45(H45), C46(H46),
 C47(H47), C48(H48), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C60(H60),
  C61(H61), C62(H62), C63(H63), C64(H64), C68(H68), C69(H69), C70(H70),
 C71(H71), C72(H72), C80(H80), C76(H76), C77(H77), C78(H78), C79(H79), C88(H88),
  C87(H87), C86(H86), C85(H85), C84(H84), C92(H92), C93(H93), C94(H94),
 C95(H95), C96(H96), C104(H104), C103(H103), C102(H102), C101(H101), C100(H100),
  C106(H106), C107(H107), C108(H108), C109(H109), C110(H110), C112(H112),
 C113(H113), C114(H114), C115(H115), C116(H116), C117(H117), C122(H122),
 C121(H121), C120(H120), C119(H119), C128(H128), C124(H124), C125(H125),
 C126(H126), C127(H127)
5.c Fitted hexagon refined as free rotating group:
 C8(C7,C6,C5,C4,C3), C11(C12,C13,C14,C15,C16), C20(C21,C22,C23,C24,C19),
 C27(C32,C31,C30,C29,C28), C80(C75,C76,C77,C78,C79), C83(C88,C87,C86,C85,C84),
 C91(C92,C93,C94,C95,C96), C99(C104,C103,C102,C101,C100), C106(C105,C107,C108,
 C109,C110), C111(C112,C113,C114,C115,C116), C117(C118,C122,C121,C120,C119),
 C128(C123,C124,C125,C126,C127)
;
_olex2_date_sample_data_collection 2019-10-11
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.183
_oxdiff_exptl_absorpt_empirical_full_min 0.290
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.2853(8) 0.2865(10) 0.5096(6) 0.089(3) Uani 0.66(2) 1 d . U P A 1
Cu2 Cu 0.4049(4) 0.4907(5) 0.7218(6) 0.081(2) Uani 0.613(14) 1 d . U P A 1
Cu3 Cu 0.3136(3) 0.4548(3) 0.5476(3) 0.0983(14) Uani 1 1 d D U . . .
H H 0.5795(7) 0.4764(6) 0.4051(6) 0.10(9) Uiso 1 1 d D . . . .
HA H 0.6613(7) 0.5775(6) 0.5463(5) 0.06(6) Uiso 1 1 d D . . . .
Cu4 Cu 0.3025(2) 0.6133(2) 0.5987(2) 0.0703(10) Uani 1 1 d . U . . .
Cu5 Cu 0.4071(2) 0.6531(3) 0.7544(2) 0.0827(11) Uani 1 1 d . U . . .
Cu6 Cu 0.43728(19) 0.4833(2) 0.51398(18) 0.0635(9) Uani 1 1 d D U . . .
Cu7 Cu 0.34980(19) 0.3271(2) 0.41556(18) 0.0623(9) Uani 1 1 d D U . . .
Cu8 Cu 0.5262(2) 0.5274(2) 0.65082(18) 0.0636(9) Uani 1 1 d D U . . .
Cu9 Cu 0.6661(2) 0.3985(2) 0.58440(17) 0.0661(9) Uani 1 1 d . U . . .
Cu10 Cu 0.38042(19) 0.3186(2) 0.29105(17) 0.0625(9) Uani 1 1 d . U . . .
Cu11 Cu 0.51542(19) 0.38292(19) 0.49465(16) 0.0577(9) Uani 1 1 d . U . . .
Cu12 Cu 0.5298(3) 0.3519(2) 0.61211(19) 0.0769(11) Uani 1 1 d . U . . .
Cu13 Cu 0.65489(19) 0.5645(2) 0.62414(17) 0.0633(9) Uani 1 1 d D U . . .
Cu14 Cu 0.54462(18) 0.3765(2) 0.36758(17) 0.0582(9) Uani 1 1 d D U . . .
Cu15 Cu 0.8245(2) 0.6073(2) 0.6254(2) 0.0760(10) Uani 1 1 d . U . . .
Cu16 Cu 0.8092(2) 0.7643(3) 0.6418(3) 0.0870(12) Uani 1 1 d . U . . .
Cl1 Cl 0.4035(8) 0.5781(8) 0.8059(8) 0.150(3) Uani 1 1 d . U . A 1
S1 S 0.2960(6) 0.3884(7) 0.6159(6) 0.118(3) Uani 1 1 d . U . . .
S2 S 0.2123(4) 0.4868(4) 0.5056(4) 0.0738(16) Uani 1 1 d . U . . .
S3 S 0.3197(4) 0.7035(5) 0.7190(4) 0.0815(18) Uani 1 1 d . U . . .
S4 S 0.1930(6) 0.1763(7) 0.4271(6) 0.114(2) Uani 1 1 d . U . . .
S5 S 0.5059(4) 0.4471(4) 0.7022(3) 0.0711(15) Uani 1 1 d . U . . .
S6 S 0.4122(4) 0.2919(4) 0.4975(3) 0.0646(14) Uani 1 1 d . U . . .
S7 S 0.2707(4) 0.2301(4) 0.2851(4) 0.0726(16) Uani 1 1 d . U . . .
S8 S 0.4679(4) 0.2784(4) 0.2397(3) 0.0689(15) Uani 1 1 d . U . . .
S9 S 0.6076(3) 0.3405(3) 0.4501(3) 0.0574(13) Uani 1 1 d . U . . .
S10 S 0.6235(5) 0.3007(4) 0.6096(3) 0.0781(17) Uani 1 1 d . U . . .
S11 S 0.7563(3) 0.5271(4) 0.6577(3) 0.0664(14) Uani 1 1 d . U . . .
S12 S 0.9144(5) 0.7301(6) 0.6717(6) 0.102(2) Uani 1 1 d . U . . .
C1 C 0.204(3) 0.381(3) 0.637(2) 0.134(7) Uani 1 1 d . U . . .
H1A H 0.1977 0.4332 0.6551 0.161 Uiso 1 1 calc R . . . .
H1B H 0.1561 0.3371 0.5888 0.161 Uiso 1 1 calc R . . . .
C2 C 0.211(3) 0.360(3) 0.701(3) 0.157(8) Uani 1 1 d . U . . .
H2A H 0.2082 0.3033 0.6807 0.188 Uiso 1 1 calc R . . . .
H2B H 0.2628 0.3983 0.7469 0.188 Uiso 1 1 calc R . . . .
C8 C 0.089(3) 0.304(2) 0.729(2) 0.198(11) Uani 1 1 d . U . . .
H8 H 0.0901 0.2511 0.7034 0.237 Uiso 1 1 calc R . . . .
C7 C 0.038(2) 0.317(2) 0.769(2) 0.206(12) Uani 1 1 d G U . . .
H7 H 0.0046 0.2739 0.7703 0.247 Uiso 1 1 calc R . . . .
C6 C 0.036(2) 0.395(3) 0.807(2) 0.207(12) Uani 1 1 d G U . . .
H6 H 0.0017 0.4039 0.8340 0.249 Uiso 1 1 calc R . . . .
C5 C 0.085(3) 0.458(2) 0.805(2) 0.206(12) Uani 1 1 d G U . . .
H5 H 0.0843 0.5110 0.8307 0.248 Uiso 1 1 calc R . . . .
C4 C 0.136(2) 0.445(2) 0.765(2) 0.198(11) Uani 1 1 d G U . . .
H4 H 0.1698 0.4882 0.7639 0.237 Uiso 1 1 calc R . . . .
C3 C 0.138(2) 0.367(3) 0.727(2) 0.183(9) Uani 1 1 d G U . . .
C9 C 0.1363(18) 0.458(2) 0.539(2) 0.108(6) Uani 1 1 d D U . . .
H9A H 0.1216 0.4003 0.5241 0.130 Uiso 1 1 calc R . . . .
H9B H 0.1577 0.4930 0.5973 0.130 Uiso 1 1 calc R . . . .
C10 C 0.064(2) 0.469(3) 0.505(2) 0.141(8) Uani 1 1 d D U . . .
H10A H 0.0463 0.4414 0.4476 0.169 Uiso 1 1 calc R . . . .
H10B H 0.0738 0.5274 0.5286 0.169 Uiso 1 1 calc R . . . .
C11 C -0.0006(15) 0.4216(19) 0.5303(18) 0.155(8) Uani 1 1 d . U . . .
C12 C 0.0007(16) 0.4688(18) 0.6045(16) 0.175(9) Uani 1 1 d G U . . .
H12 H 0.0476 0.5166 0.6442 0.210 Uiso 1 1 calc R . . . .
C13 C -0.0667(19) 0.4460(19) 0.6205(14) 0.173(10) Uani 1 1 d G U . . .
H13 H -0.0658 0.4782 0.6712 0.207 Uiso 1 1 calc R . . . .
C14 C -0.1352(16) 0.3760(19) 0.5624(17) 0.157(9) Uani 1 1 d G U . . .
H14 H -0.1813 0.3605 0.5733 0.188 Uiso 1 1 calc R . . . .
C15 C -0.1365(14) 0.3289(17) 0.4882(15) 0.153(9) Uani 1 1 d G U . . .
H15 H -0.1834 0.2811 0.4485 0.184 Uiso 1 1 calc R . . . .
C16 C -0.0692(17) 0.3517(18) 0.4722(14) 0.148(9) Uani 1 1 d G U . . .
H16 H -0.0700 0.3194 0.4215 0.178 Uiso 1 1 calc R . . . .
C17 C 0.232(2) 0.668(2) 0.7389(19) 0.101(6) Uani 1 1 d . U . . .
H17A H 0.1828 0.6495 0.6936 0.122 Uiso 1 1 calc R . . . .
H17B H 0.2316 0.6205 0.7429 0.122 Uiso 1 1 calc R . . . .
C18 C 0.228(2) 0.729(3) 0.809(2) 0.130(7) Uani 1 1 d . U . . .
H18A H 0.2216 0.7733 0.8023 0.156 Uiso 1 1 calc R . . . .
H18B H 0.2803 0.7526 0.8535 0.156 Uiso 1 1 calc R . . . .
C20 C 0.1738(15) 0.6785(19) 0.8877(16) 0.166(9) Uani 1 1 d . U . . .
H20 H 0.2273 0.6926 0.9202 0.199 Uiso 1 1 calc R . . . .
C21 C 0.109(2) 0.642(2) 0.8998(17) 0.172(10) Uani 1 1 d G U . . .
H21 H 0.1174 0.6313 0.9405 0.207 Uiso 1 1 calc R . . . .
C22 C 0.0304(17) 0.6215(19) 0.8522(19) 0.170(10) Uani 1 1 d G U . . .
H22 H -0.0143 0.5966 0.8605 0.204 Uiso 1 1 calc R . . . .
C23 C 0.0175(15) 0.637(2) 0.7926(17) 0.163(10) Uani 1 1 d G U . . .
H23 H -0.0360 0.6231 0.7601 0.196 Uiso 1 1 calc R . . . .
C24 C 0.0827(19) 0.6736(19) 0.7806(16) 0.148(9) Uani 1 1 d G U . . .
H24 H 0.0739 0.6844 0.7398 0.177 Uiso 1 1 calc R . . . .
C19 C 0.1609(16) 0.6942(17) 0.8281(17) 0.143(7) Uani 1 1 d G U . . .
C25 C 0.096(3) 0.164(3) 0.438(3) 0.133(6) Uani 1 1 d . U . . .
H25A H 0.0853 0.2125 0.4454 0.159 Uiso 1 1 calc R . . . .
H25B H 0.0531 0.1153 0.3883 0.159 Uiso 1 1 calc R . . . .
C26 C 0.093(3) 0.153(3) 0.505(3) 0.133(7) Uani 1 1 d . U . . .
H26A H 0.1359 0.2016 0.5553 0.159 Uiso 1 1 calc R . . . .
H26B H 0.1037 0.1041 0.4979 0.159 Uiso 1 1 calc R . . . .
C27 C 0.0093(15) 0.143(2) 0.5089(18) 0.143(7) Uani 1 1 d . U . . .
C32 C -0.0364(19) 0.062(2) 0.4830(17) 0.144(8) Uani 1 1 d G U . . .
H32 H -0.0152 0.0218 0.4646 0.173 Uiso 1 1 calc R . . . .
C31 C -0.1130(18) 0.0412(18) 0.4840(17) 0.148(8) Uani 1 1 d G U . . .
H31 H -0.1442 -0.0139 0.4662 0.178 Uiso 1 1 calc R . . . .
C30 C -0.1440(15) 0.101(2) 0.5109(18) 0.154(9) Uani 1 1 d G U . . .
H30 H -0.1963 0.0862 0.5115 0.184 Uiso 1 1 calc R . . . .
C29 C -0.098(2) 0.181(2) 0.5368(18) 0.161(9) Uani 1 1 d G U . . .
H29 H -0.1195 0.2220 0.5552 0.193 Uiso 1 1 calc R . . . .
C28 C -0.022(2) 0.2026(17) 0.5358(18) 0.160(9) Uani 1 1 d G U . . .
H28 H 0.0095 0.2577 0.5535 0.192 Uiso 1 1 calc R . . . .
C41 C 0.3860(15) 0.1810(15) 0.4423(14) 0.067(4) Uani 1 1 d . U . . .
H41A H 0.3300 0.1524 0.4024 0.080 Uiso 1 1 calc R . . . .
H41B H 0.4225 0.1694 0.4147 0.080 Uiso 1 1 calc R . . . .
C42 C 0.3928(17) 0.1494(16) 0.4945(16) 0.080(5) Uani 1 1 d . U . . .
H42A H 0.3622 0.1681 0.5272 0.096 Uiso 1 1 calc R . . . .
H42B H 0.4503 0.1737 0.5301 0.096 Uiso 1 1 calc R . . . .
C43 C 0.3629(18) 0.0583(18) 0.4535(17) 0.083(5) Uani 1 1 d . U . . .
C44 C 0.4203(19) 0.023(2) 0.4398(19) 0.099(6) Uani 1 1 d . U . . .
H44 H 0.4750 0.0582 0.4582 0.119 Uiso 1 1 calc R . . . .
C45 C 0.399(2) -0.058(2) 0.402(2) 0.106(6) Uani 1 1 d . U . . .
H45 H 0.4392 -0.0802 0.3959 0.127 Uiso 1 1 calc R . . . .
C46 C 0.321(2) -0.109(2) 0.372(2) 0.107(6) Uani 1 1 d . U . . .
H46 H 0.3064 -0.1670 0.3448 0.129 Uiso 1 1 calc R . . . .
C47 C 0.265(2) -0.081(2) 0.3793(19) 0.099(6) Uani 1 1 d . U . . .
H47 H 0.2100 -0.1186 0.3559 0.118 Uiso 1 1 calc R . . . .
C48 C 0.2855(18) 0.0031(18) 0.4216(17) 0.082(5) Uani 1 1 d . U . . .
H48 H 0.2442 0.0226 0.4283 0.099 Uiso 1 1 calc R . . . .
C49 C 0.2821(17) 0.1340(17) 0.2481(16) 0.085(5) Uani 1 1 d . U . . .
H49A H 0.2949 0.1219 0.2014 0.102 Uiso 1 1 calc R . . . .
H49B H 0.3289 0.1407 0.2883 0.102 Uiso 1 1 calc R . . . .
C50 C 0.2101(19) 0.0615(18) 0.2259(19) 0.099(6) Uani 1 1 d . U . . .
H50A H 0.2033 0.0694 0.2743 0.119 Uiso 1 1 calc R . . . .
H50B H 0.1615 0.0609 0.1931 0.119 Uiso 1 1 calc R . . . .
C51 C 0.213(2) -0.020(2) 0.183(2) 0.112(6) Uani 1 1 d . U . . .
C52 C 0.267(2) -0.039(2) 0.225(2) 0.119(7) Uani 1 1 d . U . . .
H52 H 0.2992 -0.0014 0.2793 0.142 Uiso 1 1 calc R . . . .
C53 C 0.273(2) -0.123(2) 0.181(2) 0.129(8) Uani 1 1 d . U . . .
H53 H 0.3056 -0.1406 0.2075 0.155 Uiso 1 1 calc R . . . .
C54 C 0.228(3) -0.169(3) 0.102(3) 0.137(8) Uani 1 1 d . U . . .
H54 H 0.2352 -0.2184 0.0722 0.164 Uiso 1 1 calc R . . . .
C55 C 0.173(2) -0.071(2) 0.100(2) 0.124(8) Uani 1 1 d . U . . .
H55 H 0.1465 -0.0527 0.0704 0.148 Uiso 1 1 calc R . . . .
C56 C 0.175(3) -0.152(2) 0.061(3) 0.138(9) Uani 1 1 d . U . . .
H56 H 0.1387 -0.1923 0.0086 0.165 Uiso 1 1 calc R . . . .
C57 C 0.4710(15) 0.1783(15) 0.2152(12) 0.067(4) Uani 1 1 d . U . . .
H57A H 0.5259 0.1860 0.2439 0.080 Uiso 1 1 calc R . . . .
H57B H 0.4327 0.1507 0.2305 0.080 Uiso 1 1 calc R . . . .
C58 C 0.4478(17) 0.1257(17) 0.1267(13) 0.078(5) Uani 1 1 d . U . . .
H58A H 0.3906 0.1133 0.0989 0.093 Uiso 1 1 calc R . . . .
H58B H 0.4815 0.1574 0.1110 0.093 Uiso 1 1 calc R . . . .
C59 C 0.4584(18) 0.0477(19) 0.1025(14) 0.083(5) Uani 1 1 d . U . . .
C60 C 0.531(2) 0.041(2) 0.0978(15) 0.091(5) Uani 1 1 d . U . . .
H60 H 0.5757 0.0877 0.1118 0.109 Uiso 1 1 calc R . . . .
C61 C 0.538(2) -0.035(2) 0.0723(15) 0.095(6) Uani 1 1 d . U . . .
H61 H 0.5859 -0.0411 0.0665 0.114 Uiso 1 1 calc R . . . .
C62 C 0.477(2) -0.098(2) 0.0570(16) 0.096(6) Uani 1 1 d . U . . .
H62 H 0.4838 -0.1478 0.0405 0.115 Uiso 1 1 calc R . . . .
C63 C 0.406(2) -0.099(2) 0.0617(17) 0.102(6) Uani 1 1 d . U . . .
H63 H 0.3643 -0.1475 0.0492 0.122 Uiso 1 1 calc R . . . .
C64 C 0.397(2) -0.022(2) 0.0874(15) 0.094(6) Uani 1 1 d . U . . .
H64 H 0.3494 -0.0179 0.0942 0.113 Uiso 1 1 calc R . . . .
C65 C 0.5687(14) 0.2261(14) 0.4087(12) 0.061(4) Uani 1 1 d . U . . .
H65A H 0.5515 0.2142 0.4455 0.073 Uiso 1 1 calc R . . . .
H65B H 0.5217 0.1963 0.3582 0.073 Uiso 1 1 calc R . . . .
C66 C 0.6363(15) 0.1985(15) 0.3967(13) 0.069(4) Uani 1 1 d . U . . .
H66A H 0.6498 0.2051 0.3559 0.083 Uiso 1 1 calc R . . . .
H66B H 0.6852 0.2319 0.4460 0.083 Uiso 1 1 calc R . . . .
C67 C 0.6074(17) 0.1091(16) 0.3715(14) 0.077(4) Uani 1 1 d . U . . .
C68 C 0.6352(19) 0.0886(19) 0.4243(16) 0.093(6) Uani 1 1 d . U . . .
H68 H 0.6709 0.1315 0.4764 0.112 Uiso 1 1 calc R . . . .
C69 C 0.615(2) 0.0117(18) 0.4061(16) 0.096(6) Uani 1 1 d . U . . .
H69 H 0.6341 -0.0006 0.4443 0.115 Uiso 1 1 calc R . . . .
C70 C 0.562(2) -0.053(2) 0.3264(18) 0.107(6) Uani 1 1 d . U . . .
H70 H 0.5508 -0.1082 0.3106 0.128 Uiso 1 1 calc R . . . .
C71 C 0.527(2) -0.0350(19) 0.2719(17) 0.097(6) Uani 1 1 d . U . . .
H71 H 0.4871 -0.0766 0.2210 0.117 Uiso 1 1 calc R . . . .
C72 C 0.5525(18) 0.0441(17) 0.2965(15) 0.084(5) Uani 1 1 d . U . . .
H72 H 0.5319 0.0577 0.2597 0.100 Uiso 1 1 calc R . . . .
C73 C 0.6883(18) 0.3404(19) 0.7105(15) 0.088(5) Uani 1 1 d . U . . .
H73A H 0.6868 0.3934 0.7457 0.105 Uiso 1 1 calc R . . . .
H73B H 0.6664 0.3016 0.7256 0.105 Uiso 1 1 calc R . . . .
C74 C 0.774(2) 0.353(2) 0.7224(18) 0.102(6) Uani 1 1 d . U . . .
H74A H 0.7982 0.3959 0.7129 0.122 Uiso 1 1 calc R . . . .
H74B H 0.7757 0.3012 0.6840 0.122 Uiso 1 1 calc R . . . .
C80 C 0.8474(18) 0.4569(15) 0.8692(16) 0.143(8) Uani 1 1 d . U . . .
H80 H 0.8342 0.4963 0.8606 0.172 Uiso 1 1 calc R . . . .
C75 C 0.8242(16) 0.3780(17) 0.8061(12) 0.118(6) Uani 1 1 d G U . . .
C76 C 0.8435(17) 0.3203(13) 0.8186(13) 0.131(7) Uani 1 1 d G U . . .
H76 H 0.8276 0.2664 0.7755 0.158 Uiso 1 1 calc R . . . .
C77 C 0.8861(18) 0.3416(17) 0.8942(16) 0.142(8) Uani 1 1 d G U . . .
H77 H 0.8993 0.3022 0.9027 0.171 Uiso 1 1 calc R . . . .
C78 C 0.9093(17) 0.4205(19) 0.9572(11) 0.152(9) Uani 1 1 d G U . . .
H78 H 0.9385 0.4351 1.0089 0.182 Uiso 1 1 calc R . . . .
C79 C 0.8900(18) 0.4782(15) 0.9447(13) 0.157(9) Uani 1 1 d G U . . .
H79 H 0.9059 0.5321 0.9878 0.189 Uiso 1 1 calc R . . . .
C81 C 0.583(2) 0.507(2) 0.8022(17) 0.098(6) Uani 1 1 d . U . . .
H81A H 0.6378 0.5116 0.8024 0.118 Uiso 1 1 calc R . . . .
H81B H 0.5844 0.5626 0.8324 0.118 Uiso 1 1 calc R . . . .
C82 C 0.550(2) 0.449(3) 0.8364(13) 0.143(8) Uani 1 1 d D U . . .
H82A H 0.4925 0.4369 0.8260 0.172 Uiso 1 1 calc R . . . .
H82B H 0.5553 0.3957 0.8081 0.172 Uiso 1 1 calc R . . . .
C83 C 0.5986(18) 0.491(2) 0.9255(13) 0.185(9) Uani 1 1 d D U . . .
C88 C 0.5669(18) 0.531(2) 0.9784(16) 0.202(11) Uani 1 1 d DG U . . .
H88 H 0.5144 0.5294 0.9598 0.243 Uiso 1 1 calc R . . . .
C87 C 0.612(2) 0.573(3) 1.0584(15) 0.211(12) Uani 1 1 d G U . . .
H87 H 0.5902 0.5999 1.0946 0.254 Uiso 1 1 calc R . . . .
C86 C 0.689(2) 0.575(3) 1.0856(13) 0.219(12) Uani 1 1 d G U . . .
H86 H 0.7195 0.6033 1.1403 0.263 Uiso 1 1 calc R . . . .
C85 C 0.7205(19) 0.535(3) 1.0327(19) 0.220(12) Uani 1 1 d G U . . .
H85 H 0.7729 0.5362 1.0513 0.265 Uiso 1 1 calc R . . . .
C84 C 0.6754(18) 0.493(2) 0.9527(17) 0.206(11) Uani 1 1 d DG U . . .
H84 H 0.6971 0.4657 0.9165 0.248 Uiso 1 1 calc R . . . .
C89 C 0.7847(16) 0.5666(16) 0.7621(13) 0.076(5) Uani 1 1 d . U . . .
H89A H 0.7354 0.5457 0.7699 0.091 Uiso 1 1 calc R . . . .
H89B H 0.8220 0.5432 0.7772 0.091 Uiso 1 1 calc R . . . .
C90 C 0.8231(19) 0.6559(19) 0.8160(16) 0.096(6) Uani 1 1 d . U . . .
H90A H 0.7835 0.6794 0.8067 0.115 Uiso 1 1 calc R . . . .
H90B H 0.8687 0.6784 0.8046 0.115 Uiso 1 1 calc R . . . .
C91 C 0.8537(15) 0.6820(17) 0.9005(10) 0.125(7) Uani 1 1 d . U . . .
C92 C 0.9352(15) 0.7309(18) 0.9474(13) 0.138(8) Uani 1 1 d G U . . .
H92 H 0.9707 0.7467 0.9257 0.165 Uiso 1 1 calc R . . . .
C93 C 0.9646(13) 0.7566(18) 1.0261(13) 0.151(9) Uani 1 1 d G U . . .
H93 H 1.0202 0.7900 1.0582 0.181 Uiso 1 1 calc R . . . .
C94 C 0.9125(17) 0.7335(19) 1.0579(10) 0.163(9) Uani 1 1 d G U . . .
H94 H 0.9326 0.7511 1.1117 0.195 Uiso 1 1 calc R . . . .
C95 C 0.8311(17) 0.6846(19) 1.0110(14) 0.168(9) Uani 1 1 d G U . . .
H95 H 0.7955 0.6687 1.0327 0.202 Uiso 1 1 calc R . . . .
C96 C 0.8017(12) 0.6588(18) 0.9322(13) 0.156(9) Uani 1 1 d G U . . .
H96 H 0.7460 0.6254 0.9002 0.188 Uiso 1 1 calc R . . . .
C97 C 0.962(2) 0.801(2) 0.780(2) 0.111(6) Uani 1 1 d . U . . .
H97A H 0.9200 0.8079 0.8013 0.133 Uiso 1 1 calc R . . . .
H97B H 0.9948 0.7804 0.8044 0.133 Uiso 1 1 calc R . . . .
C98 C 1.013(2) 0.879(3) 0.792(2) 0.130(7) Uani 1 1 d . U . . .
H98A H 0.9771 0.9028 0.7748 0.156 Uiso 1 1 calc R . . . .
H98B H 1.0445 0.8680 0.7597 0.156 Uiso 1 1 calc R . . . .
C99 C 1.0691(17) 0.9413(18) 0.8758(15) 0.148(8) Uani 1 1 d . U . . .
C104 C 1.0444(14) 0.997(2) 0.925(2) 0.159(9) Uani 1 1 d G U . . .
H104 H 0.9906 0.9922 0.9072 0.190 Uiso 1 1 calc R . . . .
C103 C 1.098(2) 1.0582(19) 1.0013(19) 0.172(10) Uani 1 1 d G U . . .
H103 H 1.0816 1.0960 1.0351 0.206 Uiso 1 1 calc R . . . .
C102 C 1.1772(19) 1.0645(19) 1.0277(15) 0.177(10) Uani 1 1 d G U . . .
H102 H 1.2142 1.1067 1.0796 0.213 Uiso 1 1 calc R . . . .
C101 C 1.2019(14) 1.009(2) 0.978(2) 0.175(10) Uani 1 1 d G U . . .
H101 H 1.2558 1.0136 0.9962 0.210 Uiso 1 1 calc R . . . .
C100 C 1.148(2) 0.948(2) 0.9022(19) 0.169(9) Uani 1 1 d G U . . .
H100 H 1.1648 0.9098 0.8683 0.202 Uiso 1 1 calc R . . . .
P1 P -0.2155(6) -0.1103(7) 0.2113(5) 0.109(2) Uani 1 1 d . U . . .
C106 C -0.0770(14) -0.1239(17) 0.2852(14) 0.122(7) Uani 1 1 d . U . . .
H106 H -0.1084 -0.1453 0.3071 0.146 Uiso 1 1 calc R . . . .
C105 C -0.1116(11) -0.1035(16) 0.2334(13) 0.112(5) Uani 1 1 d G U . . .
C107 C -0.0656(15) -0.0722(16) 0.2014(13) 0.121(6) Uani 1 1 d G U . . .
H107 H -0.0892 -0.0583 0.1660 0.145 Uiso 1 1 calc R . . . .
C108 C 0.0150(14) -0.0613(16) 0.2213(14) 0.126(7) Uani 1 1 d G U . . .
H108 H 0.0464 -0.0399 0.1994 0.151 Uiso 1 1 calc R . . . .
C109 C 0.0496(11) -0.0817(17) 0.2731(14) 0.130(7) Uani 1 1 d G U . . .
H109 H 0.1047 -0.0743 0.2867 0.156 Uiso 1 1 calc R . . . .
C110 C 0.0036(15) -0.1130(18) 0.3051(14) 0.131(7) Uani 1 1 d G U . . .
H110 H 0.0273 -0.1270 0.3405 0.157 Uiso 1 1 calc R . . . .
C111 C -0.2788(18) -0.179(2) 0.1076(11) 0.132(6) Uani 1 1 d . U . . .
C112 C -0.3624(19) -0.208(2) 0.0826(15) 0.161(8) Uani 1 1 d G U . . .
H112 H -0.3866 -0.2012 0.1194 0.193 Uiso 1 1 calc R . . . .
C113 C -0.4105(15) -0.246(2) 0.0037(17) 0.170(9) Uani 1 1 d G U . . .
H113 H -0.4676 -0.2654 -0.0134 0.204 Uiso 1 1 calc R . . . .
C114 C -0.375(2) -0.256(2) -0.0501(12) 0.169(9) Uani 1 1 d G U . . .
H114 H -0.4079 -0.2817 -0.1040 0.203 Uiso 1 1 calc R . . . .
C115 C -0.291(2) -0.227(2) -0.0251(14) 0.169(9) Uani 1 1 d G U . . .
H115 H -0.2672 -0.2338 -0.0619 0.202 Uiso 1 1 calc R . . . .
C116 C -0.2434(15) -0.189(2) 0.0538(16) 0.157(8) Uani 1 1 d G U . . .
H116 H -0.1863 -0.1695 0.0709 0.188 Uiso 1 1 calc R . . . .
C117 C -0.2874(19) -0.2423(17) 0.2260(13) 0.140(8) Uani 1 1 d . U . . .
H117 H -0.2784 -0.2756 0.1813 0.168 Uiso 1 1 calc R . . . .
C118 C -0.2675(17) -0.1595(17) 0.2537(13) 0.119(6) Uani 1 1 d G U . . .
C122 C -0.2805(18) -0.1107(14) 0.3191(13) 0.130(7) Uani 1 1 d G U . . .
H122 H -0.2669 -0.0542 0.3381 0.156 Uiso 1 1 calc R . . . .
C121 C -0.3135(18) -0.1447(16) 0.3566(12) 0.142(8) Uani 1 1 d G U . . .
H121 H -0.3225 -0.1114 0.4013 0.170 Uiso 1 1 calc R . . . .
C120 C -0.3334(18) -0.2275(17) 0.3289(15) 0.141(8) Uani 1 1 d G U . . .
H120 H -0.3560 -0.2508 0.3545 0.169 Uiso 1 1 calc R . . . .
C119 C -0.320(2) -0.2763(14) 0.2635(15) 0.152(8) Uani 1 1 d G U . . .
H119 H -0.3340 -0.3329 0.2445 0.182 Uiso 1 1 calc R . . . .
C128 C -0.1438(13) 0.0587(16) 0.3103(13) 0.117(7) Uani 1 1 d . U . . .
H128 H -0.0976 0.0513 0.3321 0.141 Uiso 1 1 calc R . . . .
C123 C -0.2130(15) -0.0090(12) 0.2500(13) 0.110(5) Uani 1 1 d G U . . .
C124 C -0.2806(12) 0.0018(13) 0.2181(12) 0.116(6) Uani 1 1 d G U . . .
H124 H -0.3279 -0.0444 0.1769 0.139 Uiso 1 1 calc R . . . .
C125 C -0.2789(12) 0.0804(15) 0.2467(13) 0.105(6) Uani 1 1 d G U . . .
H125 H -0.3251 0.0878 0.2249 0.126 Uiso 1 1 calc R . . . .
C126 C -0.2098(15) 0.1481(12) 0.3071(13) 0.112(6) Uani 1 1 d G U . . .
H126 H -0.2086 0.2018 0.3266 0.135 Uiso 1 1 calc R . . . .
C127 C -0.1422(12) 0.1372(13) 0.3389(12) 0.117(7) Uani 1 1 d G U . . .
H127 H -0.0949 0.1835 0.3802 0.141 Uiso 1 1 calc R . . . .
HC H 0.450(2) 0.406(3) 0.405(3) 0.00(3) Uiso 1 1 d D U . . .
Cu1A Cu 0.3166(15) 0.3307(18) 0.5361(14) 0.093(4) Uani 0.34(2) 1 d . U P A 2
Cu2A Cu 0.3948(6) 0.4677(7) 0.6684(8) 0.076(3) Uani 0.387(14) 1 d . U P A 2
H0AA H 0.638(6) 0.590(6) 0.702(3) 0.00(3) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
Cu7 Cu1 Cu3 66.1(3) . . ?
Cu16 Cu1 Cu3 86.2(3) 2_666 . ?
Cu16 Cu1 Cu7 57.56(19) 2_666 . ?
S1 Cu1 Cu3 52.2(4) . . ?
S1 Cu1 Cu7 115.7(7) . . ?
S1 Cu1 Cu16 126.3(5) . 2_666 ?
S1 Cu1 S6 114.1(7) . . ?
S4 Cu1 Cu3 132.5(5) . . ?
S4 Cu1 Cu7 101.0(4) . . ?
S4 Cu1 Cu16 52.3(4) . 2_666 ?
S4 Cu1 S1 132.3(6) . . ?
S4 Cu1 S6 112.4(5) . . ?
S6 Cu1 Cu3 94.9(5) . . ?
S6 Cu1 Cu7 51.4(2) . . ?
S6 Cu1 Cu16 100.0(3) . 2_666 ?
Cl1 Cu2 Cu5 47.1(4) . . ?
Cl1 Cu2 S1 125.2(6) . . ?
Cl1 Cu2 S5 132.1(6) . . ?
S1 Cu2 Cu5 111.1(4) . . ?
S1 Cu2 S5 102.2(5) . . ?
S5 Cu2 Cu5 124.9(3) . . ?
Cu4 Cu3 Cu1 163.4(3) . . ?
Cu6 Cu3 Cu1 98.5(2) . . ?
Cu6 Cu3 Cu4 98.14(18) . . ?
S1 Cu3 Cu1 46.2(3) . . ?
S1 Cu3 Cu4 121.8(3) . . ?
S1 Cu3 Cu6 123.1(3) . . ?
S1 Cu3 Cu1A 43.0(5) . . ?
S1 Cu3 Cu2A 43.1(4) . . ?
S2 Cu3 Cu1 121.4(4) . . ?
S2 Cu3 Cu4 49.0(2) . . ?
S2 Cu3 Cu6 120.0(2) . . ?
S2 Cu3 S1 116.8(4) . . ?
S2 Cu3 Cu1A 132.2(7) . . ?
S2 Cu3 Cu2A 139.1(4) . . ?
Cu1A Cu3 Cu4 164.8(5) . . ?
Cu1A Cu3 Cu6 92.8(5) . . ?
Cu1A Cu3 Cu2A 63.8(7) . . ?
Cu2A Cu3 Cu4 105.2(3) . . ?
Cu2A Cu3 Cu6 91.3(3) . . ?
Cu3 Cu4 Cu5 82.17(16) . . ?
Cu14 Cu4 Cu3 66.56(14) 2_666 . ?
Cu14 Cu4 Cu5 57.62(12) 2_666 . ?
S2 Cu4 Cu3 49.4(2) . . ?
S2 Cu4 Cu5 122.1(2) . . ?
S2 Cu4 Cu14 112.3(2) . 2_666 ?
S2 Cu4 S9 109.3(2) . 2_666 ?
S3 Cu4 Cu3 125.5(3) . . ?
S3 Cu4 Cu5 48.7(2) . . ?
S3 Cu4 Cu14 97.0(2) . 2_666 ?
S3 Cu4 S2 134.8(3) . . ?
S3 Cu4 S9 115.7(3) . 2_666 ?
S9 Cu4 Cu3 96.4(2) 2_666 . ?
S9 Cu4 Cu5 105.11(19) 2_666 . ?
S9 Cu4 Cu14 54.24(16) 2_666 2_666 ?
Cu2 Cu5 Cu4 102.8(2) . . ?
Cu14 Cu5 Cu2 86.1(2) 2_666 . ?
Cu14 Cu5 Cu4 55.96(11) 2_666 . ?
Cl1 Cu5 Cu2 38.1(4) . . ?
Cl1 Cu5 Cu4 130.2(4) . . ?
Cl1 Cu5 Cu14 122.7(4) . 2_666 ?
Cl1 Cu5 S3 132.4(4) . . ?
Cl1 Cu5 S8 117.3(4) . 2_666 ?
S3 Cu5 Cu2 137.7(3) . . ?
S3 Cu5 Cu4 47.54(19) . . ?
S3 Cu5 Cu14 94.6(2) . 2_666 ?
S3 Cu5 S8 108.7(3) . 2_666 ?
S8 Cu5 Cu2 104.8(2) 2_666 . ?
S8 Cu5 Cu4 98.93(19) 2_666 . ?
S8 Cu5 Cu14 52.24(17) 2_666 2_666 ?
Cu3 Cu6 Cu7 75.03(16) . . ?
Cu3 Cu6 Cu11 119.00(17) . . ?
Cu3 Cu6 Cu11 117.23(16) . 2_666 ?
Cu3 Cu6 Cu13 89.88(16) . 2_666 ?
Cu3 Cu6 Cu14 72.86(15) . 2_666 ?
Cu6 Cu6 Cu3 177.7(2) 2_666 . ?
Cu6 Cu6 Cu7 107.14(19) 2_666 . ?
Cu6 Cu6 Cu8 89.28(17) 2_666 . ?
Cu6 Cu6 Cu11 61.78(15) 2_666 2_666 ?
Cu6 Cu6 Cu11 61.95(14) 2_666 . ?
Cu6 Cu6 Cu13 91.83(17) 2_666 2_666 ?
Cu6 Cu6 Cu14 104.96(19) 2_666 2_666 ?
Cu7 Cu6 Cu11 136.34(15) . 2_666 ?
Cu7 Cu6 Cu11 63.49(12) . . ?
Cu7 Cu6 Cu14 147.89(17) . 2_666 ?
Cu8 Cu6 Cu3 89.03(17) . . ?
Cu8 Cu6 Cu7 117.12(16) . . ?
Cu8 Cu6 Cu11 105.30(15) . 2_666 ?
Cu8 Cu6 Cu11 73.97(13) . . ?
Cu8 Cu6 Cu13 178.48(19) . 2_666 ?
Cu8 Cu6 Cu14 62.23(12) . 2_666 ?
Cu11 Cu6 Cu11 123.73(14) . 2_666 ?
Cu13 Cu6 Cu7 61.54(12) 2_666 . ?
Cu13 Cu6 Cu11 105.66(14) 2_666 . ?
Cu13 Cu6 Cu11 76.15(13) 2_666 2_666 ?
Cu13 Cu6 Cu14 118.42(15) 2_666 2_666 ?
Cu14 Cu6 Cu11 134.75(15) 2_666 . ?
Cu14 Cu6 Cu11 62.63(11) 2_666 2_666 ?
Cu6 Cu7 Cu1 100.8(3) . . ?
Cu6 Cu7 Cu10 96.52(14) . . ?
Cu6 Cu7 Cu11 59.73(11) . . ?
Cu6 Cu7 Cu13 58.42(12) . 2_666 ?
Cu6 Cu7 Cu16 132.68(17) . 2_666 ?
Cu6 Cu7 Cu1A 85.2(6) . . ?
Cu10 Cu7 Cu1 162.6(4) . . ?
Cu10 Cu7 Cu11 87.50(13) . . ?
Cu11 Cu7 Cu1 103.0(3) . . ?
Cu13 Cu7 Cu1 132.3(2) 2_666 . ?
Cu13 Cu7 Cu10 57.10(12) 2_666 . ?
Cu13 Cu7 Cu11 100.80(14) 2_666 . ?
Cu13 Cu7 Cu16 100.36(15) 2_666 2_666 ?
Cu13 Cu7 Cu1A 124.1(5) 2_666 . ?
Cu16 Cu7 Cu1 60.5(3) 2_666 . ?
Cu16 Cu7 Cu10 105.65(15) 2_666 . ?
Cu16 Cu7 Cu11 158.76(17) 2_666 . ?
Cu16 Cu7 Cu1A 73.0(6) 2_666 . ?
S6 Cu7 Cu1 55.2(2) . . ?
S6 Cu7 Cu6 93.2(2) . . ?
S6 Cu7 Cu10 126.2(2) . . ?
S6 Cu7 Cu11 53.44(18) . . ?
S6 Cu7 Cu13 150.5(2) . 2_666 ?
S6 Cu7 Cu16 105.6(2) . 2_666 ?
S6 Cu7 S7 121.1(3) . . ?
S6 Cu7 Cu1A 53.6(4) . . ?
S7 Cu7 Cu1 109.9(4) . . ?
S7 Cu7 Cu6 143.0(2) . . ?
S7 Cu7 Cu10 53.27(18) . . ?
S7 Cu7 Cu11 128.6(2) . . ?
S7 Cu7 Cu13 85.3(2) . 2_666 ?
S7 Cu7 Cu16 55.30(19) . 2_666 ?
S7 Cu7 Cu1A 125.1(7) . . ?
Cu1A Cu7 Cu10 178.3(7) . . ?
Cu1A Cu7 Cu11 93.4(5) . . ?
Cu6 Cu8 Cu10 102.09(15) . 2_666 ?
Cu6 Cu8 Cu13 91.09(14) . . ?
Cu6 Cu8 Cu14 60.69(12) . 2_666 ?
Cu6 Cu8 Cu2A 88.3(3) . . ?
Cu6 Cu8 H0AA 126.3(16) . . ?
Cu10 Cu8 Cu14 62.23(12) 2_666 2_666 ?
Cu10 Cu8 H0AA 45(3) 2_666 . ?
Cu13 Cu8 Cu10 58.67(12) . 2_666 ?
Cu13 Cu8 Cu14 104.74(15) . 2_666 ?
Cu13 Cu8 Cu2A 171.5(3) . . ?
Cu13 Cu8 H0AA 38.0(5) . . ?
Cu14 Cu8 H0AA 107(3) 2_666 . ?
S5 Cu8 Cu6 123.1(2) . . ?
S5 Cu8 Cu10 134.3(2) . 2_666 ?
S5 Cu8 Cu13 121.1(2) . . ?
S5 Cu8 Cu14 133.1(2) . 2_666 ?
S5 Cu8 Cu2A 53.1(3) . . ?
S5 Cu8 H0AA 103(3) . . ?
Cu2A Cu8 Cu10 129.7(3) . 2_666 ?
Cu2A Cu8 Cu14 82.3(2) . 2_666 ?
Cu2A Cu8 H0AA 144.8(10) . . ?
Cu12 Cu9 Cu11 58.70(12) . . ?
S9 Cu9 Cu11 51.54(16) . . ?
S9 Cu9 Cu12 99.87(19) . . ?
S10 Cu9 Cu11 99.9(2) . . ?
S10 Cu9 Cu12 51.5(2) . . ?
S10 Cu9 S9 108.2(2) . . ?
S11 Cu9 Cu11 112.4(2) . . ?
S11 Cu9 Cu12 120.8(2) . . ?
S11 Cu9 S9 118.1(3) . . ?
S11 Cu9 S10 133.4(3) . . ?
Cu7 Cu10 Cu14 93.64(13) . . ?
Cu7 Cu10 HC 54.0(13) . . ?
Cu8 Cu10 Cu7 102.12(14) 2_666 . ?
Cu8 Cu10 Cu14 59.55(12) 2_666 . ?
Cu8 Cu10 HC 53(2) 2_666 . ?
Cu13 Cu10 Cu7 59.97(12) 2_666 . ?
Cu13 Cu10 Cu8 59.62(13) 2_666 2_666 ?
Cu13 Cu10 Cu14 103.45(14) 2_666 . ?
Cu13 Cu10 HC 56(2) 2_666 . ?
Cu14 Cu10 HC 51.8(12) . . ?
S7 Cu10 Cu7 54.10(18) . . ?
S7 Cu10 Cu8 147.2(2) . 2_666 ?
S7 Cu10 Cu13 87.7(2) . 2_666 ?
S7 Cu10 Cu14 134.7(2) . . ?
S7 Cu10 HC 108.1(13) . . ?
S8 Cu10 Cu7 132.1(2) . . ?
S8 Cu10 Cu8 89.3(2) . 2_666 ?
S8 Cu10 Cu13 148.8(2) . 2_666 ?
S8 Cu10 Cu14 52.77(17) . . ?
S8 Cu10 S7 123.2(3) . . ?
S8 Cu10 HC 104.6(13) . . ?
Cu6 Cu11 Cu6 56.27(14) . 2_666 ?
Cu6 Cu11 Cu7 98.07(13) 2_666 . ?
Cu6 Cu11 Cu7 56.78(11) . . ?
Cu6 Cu11 Cu9 134.10(15) . . ?
Cu6 Cu11 Cu9 100.51(14) 2_666 . ?
Cu6 Cu11 Cu12 107.80(15) . . ?
Cu6 Cu11 Cu12 136.13(15) 2_666 . ?
Cu6 Cu11 Cu14 97.54(13) . . ?
Cu6 Cu11 Cu14 57.76(11) 2_666 . ?
Cu7 Cu11 Cu9 161.21(16) . . ?
Cu12 Cu11 Cu7 104.66(15) . . ?
Cu12 Cu11 Cu9 59.24(13) . . ?
Cu12 Cu11 Cu14 154.46(16) . . ?
Cu14 Cu11 Cu7 91.68(12) . . ?
Cu14 Cu11 Cu9 100.55(13) . . ?
S6 Cu11 Cu6 145.9(2) . 2_666 ?
S6 Cu11 Cu6 90.36(19) . . ?
S6 Cu11 Cu7 52.50(17) . . ?
S6 Cu11 Cu9 108.96(19) . . ?
S6 Cu11 Cu12 55.11(17) . . ?
S6 Cu11 Cu14 129.53(19) . . ?
S9 Cu11 Cu6 91.98(18) . 2_666 ?
S9 Cu11 Cu6 147.2(2) . . ?
S9 Cu11 Cu7 129.68(18) . . ?
S9 Cu11 Cu9 52.57(15) . . ?
S9 Cu11 Cu12 101.15(18) . . ?
S9 Cu11 Cu14 53.63(15) . . ?
S9 Cu11 S6 119.4(2) . . ?
Cu11 Cu12 Cu9 62.06(12) . . ?
S5 Cu12 Cu9 119.1(2) . . ?
S5 Cu12 Cu11 106.0(2) . . ?
S5 Cu12 S6 102.6(3) . . ?
S5 Cu12 S10 136.7(3) . . ?
S6 Cu12 Cu9 110.1(2) . . ?
S6 Cu12 Cu11 53.47(17) . . ?
S10 Cu12 Cu9 52.2(2) . . ?
S10 Cu12 Cu11 103.3(2) . . ?
S10 Cu12 S6 120.5(3) . . ?
HA Cu13 H0AA 152(4) . . ?
Cu6 Cu13 HA 41.4(3) 2_666 . ?
Cu6 Cu13 Cu7 60.04(12) 2_666 2_666 ?
Cu6 Cu13 Cu8 87.77(14) 2_666 . ?
Cu6 Cu13 Cu10 101.67(15) 2_666 2_666 ?
Cu6 Cu13 Cu15 104.68(14) 2_666 . ?
Cu6 Cu13 H0AA 131(4) 2_666 . ?
Cu7 Cu13 HA 42.3(3) 2_666 . ?
Cu7 Cu13 Cu15 84.35(14) 2_666 . ?
Cu7 Cu13 H0AA 110(4) 2_666 . ?
Cu8 Cu13 HA 126.3(4) . . ?
Cu8 Cu13 Cu7 105.70(15) . 2_666 ?
Cu8 Cu13 Cu15 166.93(16) . . ?
Cu8 Cu13 H0AA 46(4) . . ?
Cu10 Cu13 HA 104.9(4) 2_666 . ?
Cu10 Cu13 Cu7 62.93(13) 2_666 2_666 ?
Cu10 Cu13 Cu8 61.71(13) 2_666 . ?
Cu10 Cu13 Cu15 118.13(16) 2_666 . ?
Cu10 Cu13 H0AA 47(4) 2_666 . ?
Cu15 Cu13 HA 66.8(4) . . ?
Cu15 Cu13 H0AA 123(4) . . ?
S11 Cu13 HA 106.2(4) . . ?
S11 Cu13 Cu6 127.3(2) . 2_666 ?
S11 Cu13 Cu7 130.9(2) . 2_666 ?
S11 Cu13 Cu8 122.0(2) . . ?
S11 Cu13 Cu10 130.1(2) . 2_666 ?
S11 Cu13 Cu15 46.79(19) . . ?
S11 Cu13 H0AA 97(4) . . ?
Cu4 Cu14 H 89.1(4) 2_666 . ?
Cu4 Cu14 Cu5 66.42(14) 2_666 2_666 ?
Cu4 Cu14 Cu10 161.14(16) 2_666 . ?
Cu4 Cu14 Cu11 102.89(13) 2_666 . ?
Cu5 Cu14 H 93.0(4) 2_666 . ?
Cu5 Cu14 Cu10 100.74(14) 2_666 . ?
Cu5 Cu14 Cu11 165.95(17) 2_666 . ?
Cu6 Cu14 H 36.9(4) 2_666 . ?
Cu6 Cu14 Cu4 102.05(14) 2_666 2_666 ?
Cu6 Cu14 Cu5 129.84(17) 2_666 2_666 ?
Cu6 Cu14 Cu8 57.08(11) 2_666 2_666 ?
Cu6 Cu14 Cu10 96.80(13) 2_666 . ?
Cu6 Cu14 Cu11 59.61(11) 2_666 . ?
Cu8 Cu14 H 48.2(4) 2_666 . ?
Cu8 Cu14 Cu4 133.55(17) 2_666 2_666 ?
Cu8 Cu14 Cu5 94.51(14) 2_666 2_666 ?
Cu8 Cu14 Cu10 58.22(12) 2_666 . ?
Cu8 Cu14 Cu11 99.54(13) 2_666 . ?
Cu10 Cu14 H 105.8(4) . . ?
Cu10 Cu14 Cu11 87.15(12) . . ?
Cu11 Cu14 H 96.1(4) . . ?
S8 Cu14 H 125.5(5) . . ?
S8 Cu14 Cu4 109.5(2) . 2_666 ?
S8 Cu14 Cu5 54.40(18) . 2_666 ?
S8 Cu14 Cu6 144.1(2) . 2_666 ?
S8 Cu14 Cu8 88.2(2) . 2_666 ?
S8 Cu14 Cu10 52.44(18) . . ?
S8 Cu14 Cu11 126.1(2) . . ?
S8 Cu14 S9 119.3(3) . . ?
S9 Cu14 H 113.4(4) . . ?
S9 Cu14 Cu4 55.35(17) . 2_666 ?
S9 Cu14 Cu5 113.8(2) . 2_666 ?
S9 Cu14 Cu6 92.57(17) . 2_666 ?
S9 Cu14 Cu8 148.35(19) . 2_666 ?
S9 Cu14 Cu10 124.9(2) . . ?
S9 Cu14 Cu11 52.53(15) . . ?
S2 Cu15 Cu13 96.7(2) 2_666 . ?
S11 Cu15 Cu13 47.81(17) . . ?
S11 Cu15 S2 100.0(3) . 2_666 ?
S12 Cu15 Cu13 127.0(3) . . ?
S12 Cu15 S2 115.3(3) . 2_666 ?
S12 Cu15 S11 144.4(3) . . ?
Cu7 Cu16 Cu1 61.9(3) 2_666 2_666 ?
S4 Cu16 Cu1 46.3(5) 2_666 2_666 ?
S4 Cu16 Cu7 99.8(3) 2_666 2_666 ?
S4 Cu16 S7 122.0(3) 2_666 2_666 ?
S4 Cu16 S12 119.1(4) 2_666 . ?
S7 Cu16 Cu1 110.0(3) 2_666 2_666 ?
S7 Cu16 Cu7 53.93(18) 2_666 2_666 ?
S12 Cu16 Cu1 123.8(3) . 2_666 ?
S12 Cu16 Cu7 128.3(3) . 2_666 ?
S12 Cu16 S7 116.5(3) . 2_666 ?
Cu2 Cl1 Cu5 94.7(6) . . ?
Cu1 S1 Cu2 130.9(6) . . ?
Cu1 S1 Cu3 81.6(5) . . ?
Cu2 S1 Cu3 91.1(4) . . ?
C1 S1 Cu1 116.6(15) . . ?
C1 S1 Cu2 110.7(14) . . ?
C1 S1 Cu3 114.2(16) . . ?
Cu1A S1 Cu3 69.5(8) . . ?
Cu1A S1 C1 134.6(18) . . ?
Cu1A S1 Cu2A 93.9(11) . . ?
Cu2A S1 Cu3 72.0(5) . . ?
Cu2A S1 C1 131.1(16) . . ?
Cu3 S2 Cu15 94.8(3) . 2_666 ?
Cu4 S2 Cu3 81.6(3) . . ?
Cu4 S2 Cu15 139.0(3) . 2_666 ?
C9 S2 Cu3 108.0(12) . . ?
C9 S2 Cu4 108.5(12) . . ?
C9 S2 Cu15 111.3(11) . 2_666 ?
Cu4 S3 Cu5 83.8(3) . . ?
C17 S3 Cu4 110.2(10) . . ?
C17 S3 Cu5 107.3(13) . . ?
Cu1 S4 Cu16 81.4(5) . 2_666 ?
Cu16 S4 Cu1A 78.7(5) 2_666 . ?
C25 S4 Cu1 115.2(16) . . ?
C25 S4 Cu16 102.6(14) . 2_666 ?
C25 S4 Cu1A 114.7(16) . . ?
Cu8 S5 Cu2 84.4(3) . . ?
Cu12 S5 Cu2 141.6(4) . . ?
Cu12 S5 Cu8 91.6(2) . . ?
C81 S5 Cu2 101.5(12) . . ?
C81 S5 Cu8 106.3(11) . . ?
C81 S5 Cu12 116.2(12) . . ?
C81 S5 Cu2A 123.8(12) . . ?
Cu2A S5 Cu8 71.2(3) . . ?
Cu2A S5 Cu12 120.0(5) . . ?
Cu7 S6 Cu1 73.4(3) . . ?
Cu7 S6 Cu11 74.1(2) . . ?
Cu7 S6 Cu12 139.0(3) . . ?
Cu11 S6 Cu1 135.3(4) . . ?
Cu11 S6 Cu12 71.4(2) . . ?
Cu12 S6 Cu1 119.0(3) . . ?
C41 S6 Cu1 97.7(9) . . ?
C41 S6 Cu7 109.3(8) . . ?
C41 S6 Cu11 121.6(8) . . ?
C41 S6 Cu12 107.3(8) . . ?
C41 S6 Cu1A 115.8(11) . . ?
Cu1A S6 Cu7 72.1(5) . . ?
Cu1A S6 Cu11 120.0(7) . . ?
Cu1A S6 Cu12 107.4(7) . . ?
Cu7 S7 Cu16 70.8(2) . 2_666 ?
Cu10 S7 Cu7 72.6(2) . . ?
Cu10 S7 Cu16 137.4(3) . 2_666 ?
C49 S7 Cu7 115.1(10) . . ?
C49 S7 Cu10 105.4(9) . . ?
C49 S7 Cu16 109.3(9) . 2_666 ?
Cu10 S8 Cu5 134.5(3) . 2_666 ?
Cu10 S8 Cu14 74.8(2) . . ?
Cu14 S8 Cu5 73.4(2) . 2_666 ?
C57 S8 Cu5 101.3(8) . 2_666 ?
C57 S8 Cu10 120.4(8) . . ?
C57 S8 Cu14 111.8(7) . . ?
Cu9 S9 Cu4 112.8(3) . 2_666 ?
Cu9 S9 Cu14 136.4(3) . . ?
Cu11 S9 Cu4 134.0(3) . 2_666 ?
Cu11 S9 Cu9 75.89(19) . . ?
Cu11 S9 Cu14 73.8(2) . . ?
Cu14 S9 Cu4 70.41(18) . 2_666 ?
C65 S9 Cu4 114.4(7) . 2_666 ?
C65 S9 Cu9 103.6(7) . . ?
C65 S9 Cu11 106.1(7) . . ?
C65 S9 Cu14 114.5(7) . . ?
Cu12 S10 Cu9 76.4(2) . . ?
C73 S10 Cu9 107.2(10) . . ?
C73 S10 Cu12 108.4(10) . . ?
Cu9 S11 Cu13 87.5(2) . . ?
Cu9 S11 Cu15 130.9(3) . . ?
Cu15 S11 Cu13 85.4(2) . . ?
C89 S11 Cu9 111.7(9) . . ?
C89 S11 Cu13 105.3(9) . . ?
C89 S11 Cu15 117.0(9) . . ?
Cu15 S12 Cu16 87.1(3) . . ?
C97 S12 Cu15 117.0(10) . . ?
C97 S12 Cu16 100.5(12) . . ?
S1 C1 H1A 109.7 . . ?
S1 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 S1 110(3) . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.8 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 C1 108(4) . . ?
C3 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C3 120.0 . . ?
C3 C8 H8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C8 C3 C2 120(3) . . ?
C4 C3 C2 118(3) . . ?
C4 C3 C8 120.0 . . ?
S2 C9 H9A 109.7 . . ?
S2 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 S2 110(3) . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.6 . . ?
C9 C10 H10A 111.7 . . ?
C9 C10 H10B 112.0 . . ?
C9 C10 C11 100(3) . . ?
H10A C10 H10B 109.6 . . ?
C11 C10 H10A 111.8 . . ?
C11 C10 H10B 111.7 . . ?
C12 C11 C10 117(2) . . ?
C12 C11 C16 120.0 . . ?
C16 C11 C10 120(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
S3 C17 H17A 108.4 . . ?
S3 C17 H17B 108.4 . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 S3 116(3) . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.2 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 109.0 . . ?
C17 C18 C19 114(3) . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.9 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C19 C24 H24 120.0 . . ?
C20 C19 C18 123(3) . . ?
C24 C19 C18 117(3) . . ?
C24 C19 C20 120.0 . . ?
S4 C25 H25A 108.7 . . ?
S4 C25 H25B 108.9 . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 S4 114(3) . . ?
C26 C25 H25A 108.6 . . ?
C26 C25 H25B 108.9 . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.6 . . ?
C25 C26 C27 110(3) . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.8 . . ?
C32 C27 C26 111(3) . . ?
C32 C27 C28 120.0 . . ?
C28 C27 C26 129(3) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
S6 C41 H41A 109.4 . . ?
S6 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 S6 111.2(18) . . ?
C42 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
C41 C42 H42A 108.6 . . ?
C41 C42 H42B 108.6 . . ?
C41 C42 C43 115(2) . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
C44 C43 C42 117(3) . . ?
C48 C43 C42 128(3) . . ?
C48 C43 C44 115(3) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 C43 122(3) . . ?
C45 C44 H44 119.0 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 120(3) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 122(4) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120(3) . . ?
C48 C47 H47 120.0 . . ?
C43 C48 C47 122(3) . . ?
C43 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
S7 C49 H49A 108.4 . . ?
S7 C49 H49B 108.4 . . ?
H49A C49 H49B 107.4 . . ?
C50 C49 S7 116(2) . . ?
C50 C49 H49A 108.4 . . ?
C50 C49 H49B 108.4 . . ?
C49 C50 H50A 108.3 . . ?
C49 C50 H50B 108.3 . . ?
H50A C50 H50B 107.4 . . ?
C51 C50 C49 116(3) . . ?
C51 C50 H50A 108.3 . . ?
C51 C50 H50B 108.3 . . ?
C52 C51 C50 118(3) . . ?
C52 C51 C55 121(4) . . ?
C55 C51 C50 121(4) . . ?
C51 C52 H52 120.5 . . ?
C51 C52 C53 119(3) . . ?
C53 C52 H52 120.5 . . ?
C52 C53 H53 122.6 . . ?
C54 C53 C52 115(4) . . ?
C54 C53 H53 122.6 . . ?
C53 C54 H54 117.0 . . ?
C56 C54 C53 126(5) . . ?
C56 C54 H54 117.0 . . ?
C51 C55 H55 120.9 . . ?
C51 C55 C56 118(4) . . ?
C56 C55 H55 120.9 . . ?
C54 C56 C55 119(4) . . ?
C54 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
S8 C57 H57A 110.0 . . ?
S8 C57 H57B 110.0 . . ?
H57A C57 H57B 108.3 . . ?
C58 C57 S8 108.6(16) . . ?
C58 C57 H57A 110.0 . . ?
C58 C57 H57B 110.0 . . ?
C57 C58 H58A 109.1 . . ?
C57 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
C59 C58 C57 113(2) . . ?
C59 C58 H58A 109.1 . . ?
C59 C58 H58B 109.1 . . ?
C60 C59 C58 122(3) . . ?
C64 C59 C58 121(3) . . ?
C64 C59 C60 117(3) . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120(3) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 120.8 . . ?
C62 C61 C60 118(3) . . ?
C62 C61 H61 120.9 . . ?
C61 C62 H62 116.0 . . ?
C61 C62 C63 128(4) . . ?
C63 C62 H62 116.1 . . ?
C62 C63 H63 122.7 . . ?
C62 C63 C64 115(3) . . ?
C64 C63 H63 122.7 . . ?
C59 C64 C63 122(3) . . ?
C59 C64 H64 119.1 . . ?
C63 C64 H64 119.2 . . ?
S9 C65 H65A 110.0 . . ?
S9 C65 H65B 110.0 . . ?
H65A C65 H65B 108.4 . . ?
C66 C65 S9 108.3(16) . . ?
C66 C65 H65A 110.0 . . ?
C66 C65 H65B 110.0 . . ?
C65 C66 H66A 110.2 . . ?
C65 C66 H66B 110.2 . . ?
H66A C66 H66B 108.5 . . ?
C67 C66 C65 108(2) . . ?
C67 C66 H66A 110.1 . . ?
C67 C66 H66B 110.2 . . ?
C68 C67 C66 119(2) . . ?
C68 C67 C72 116(3) . . ?
C72 C67 C66 124(2) . . ?
C67 C68 H68 118.5 . . ?
C69 C68 C67 123(3) . . ?
C69 C68 H68 118.5 . . ?
C68 C69 H69 121.1 . . ?
C68 C69 C70 118(3) . . ?
C70 C69 H69 121.1 . . ?
C69 C70 H70 119.3 . . ?
C71 C70 C69 121(3) . . ?
C71 C70 H70 119.3 . . ?
C70 C71 H71 122.4 . . ?
C72 C71 C70 115(3) . . ?
C72 C71 H71 122.4 . . ?
C67 C72 H72 117.1 . . ?
C71 C72 C67 126(3) . . ?
C71 C72 H72 117.0 . . ?
S10 C73 H73A 108.9 . . ?
S10 C73 H73B 108.9 . . ?
H73A C73 H73B 107.7 . . ?
C74 C73 S10 113(2) . . ?
C74 C73 H73A 108.9 . . ?
C74 C73 H73B 108.9 . . ?
C73 C74 H74A 109.3 . . ?
C73 C74 H74B 109.4 . . ?
C73 C74 C75 111(3) . . ?
H74A C74 H74B 108.0 . . ?
C75 C74 H74A 109.4 . . ?
C75 C74 H74B 109.4 . . ?
C75 C80 H80 120.0 . . ?
C75 C80 C79 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C75 C74 120(2) . . ?
C76 C75 C74 120(2) . . ?
C76 C75 C80 120.0 . . ?
C75 C76 H76 120.0 . . ?
C75 C76 C77 120.0 . . ?
C77 C76 H76 120.0 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C78 C79 C80 120.0 . . ?
C78 C79 H79 120.0 . . ?
S5 C81 H81A 111.7 . . ?
S5 C81 H81B 111.7 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 S5 100(2) . . ?
C82 C81 H81A 111.7 . . ?
C82 C81 H81B 111.7 . . ?
C81 C82 H82A 109.2 . . ?
C81 C82 H82B 109.2 . . ?
H82A C82 H82B 107.9 . . ?
C83 C82 C81 112(3) . . ?
C83 C82 H82A 109.2 . . ?
C83 C82 H82B 109.3 . . ?
C88 C83 C82 119.9(6) . . ?
C88 C83 C84 120.0 . . ?
C84 C83 C82 120.0(6) . . ?
C83 C88 H88 120.0 . . ?
C83 C88 C87 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C87 H87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C86 C87 H87 120.0 . . ?
C87 C86 H86 120.0 . . ?
C85 C86 C87 120.0 . . ?
C85 C86 H86 120.0 . . ?
C86 C85 H85 120.0 . . ?
C86 C85 C84 120.0 . . ?
C84 C85 H85 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
S11 C89 H89A 108.0 . . ?
S11 C89 H89B 108.0 . . ?
H89A C89 H89B 107.2 . . ?
C90 C89 S11 117(2) . . ?
C90 C89 H89A 108.0 . . ?
C90 C89 H89B 108.0 . . ?
C89 C90 H90A 109.0 . . ?
C89 C90 H90B 109.0 . . ?
C89 C90 C91 113(3) . . ?
H90A C90 H90B 107.8 . . ?
C91 C90 H90A 108.9 . . ?
C91 C90 H90B 108.9 . . ?
C92 C91 C90 119(2) . . ?
C92 C91 C96 120.0 . . ?
C96 C91 C90 121(2) . . ?
C91 C92 H92 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C92 C93 H93 120.0 . . ?
C92 C93 C94 120.0 . . ?
C94 C93 H93 120.0 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.0 . . ?
C96 C95 H95 120.0 . . ?
C91 C96 H96 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
S12 C97 H97A 110.8 . . ?
S12 C97 H97B 110.8 . . ?
H97A C97 H97B 108.9 . . ?
C98 C97 S12 105(2) . . ?
C98 C97 H97A 110.8 . . ?
C98 C97 H97B 110.8 . . ?
C97 C98 H98A 108.7 . . ?
C97 C98 H98B 108.8 . . ?
C97 C98 C99 114(3) . . ?
H98A C98 H98B 107.7 . . ?
C99 C98 H98A 108.7 . . ?
C99 C98 H98B 108.8 . . ?
C104 C99 C98 120(3) . . ?
C104 C99 C100 120.0 . . ?
C100 C99 C98 120(3) . . ?
C99 C104 H104 120.0 . . ?
C99 C104 C103 120.0 . . ?
C103 C104 H104 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C103 C102 C101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C101 H101 120.0 . . ?
C100 C101 C102 120.0 . . ?
C100 C101 H101 120.0 . . ?
C99 C100 H100 120.0 . . ?
C101 C100 C99 120.0 . . ?
C101 C100 H100 120.0 . . ?
C105 P1 C118 111.7(12) . . ?
C111 P1 C105 112.1(13) . . ?
C111 P1 C118 101.6(14) . . ?
C123 P1 C105 108.6(13) . . ?
C123 P1 C111 113.2(13) . . ?
C123 P1 C118 109.5(12) . . ?
C105 C106 H106 120.0 . . ?
C105 C106 C110 120.0 . . ?
C110 C106 H106 120.0 . . ?
C106 C105 P1 121.0(13) . . ?
C107 C105 P1 118.8(13) . . ?
C107 C105 C106 120.0 . . ?
C105 C107 H107 120.0 . . ?
C108 C107 C105 120.0 . . ?
C108 C107 H107 120.0 . . ?
C107 C108 H108 120.0 . . ?
C107 C108 C109 120.0 . . ?
C109 C108 H108 120.0 . . ?
C108 C109 H109 120.0 . . ?
C108 C109 C110 120.0 . . ?
C110 C109 H109 120.0 . . ?
C106 C110 H110 120.0 . . ?
C109 C110 C106 120.0 . . ?
C109 C110 H110 120.0 . . ?
C112 C111 P1 119.8(17) . . ?
C112 C111 C116 120.0 . . ?
C116 C111 P1 118.8(18) . . ?
C111 C112 H112 120.0 . . ?
C111 C112 C113 120.0 . . ?
C113 C112 H112 120.0 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 H113 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C114 C115 H115 120.0 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C111 C116 H116 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 H116 120.0 . . ?
C118 C117 H117 120.0 . . ?
C118 C117 C119 120.0 . . ?
C119 C117 H117 120.0 . . ?
C117 C118 P1 121.3(15) . . ?
C122 C118 P1 118.5(15) . . ?
C122 C118 C117 120.0 . . ?
C118 C122 H122 120.0 . . ?
C118 C122 C121 120.0 . . ?
C121 C122 H122 120.0 . . ?
C122 C121 H121 120.0 . . ?
C120 C121 C122 120.0 . . ?
C120 C121 H121 120.0 . . ?
C121 C120 H120 120.0 . . ?
C119 C120 C121 120.0 . . ?
C119 C120 H120 120.0 . . ?
C117 C119 H119 120.0 . . ?
C120 C119 C117 120.0 . . ?
C120 C119 H119 120.0 . . ?
C123 C128 H128 120.0 . . ?
C123 C128 C127 120.0 . . ?
C127 C128 H128 120.0 . . ?
C128 C123 P1 120.6(14) . . ?
C128 C123 C124 120.0 . . ?
C124 C123 P1 119.4(14) . . ?
C123 C124 H124 120.0 . . ?
C123 C124 C125 120.0 . . ?
C125 C124 H124 120.0 . . ?
C124 C125 H125 120.0 . . ?
C126 C125 C124 120.0 . . ?
C126 C125 H125 120.0 . . ?
C125 C126 H126 120.0 . . ?
C127 C126 C125 120.0 . . ?
C127 C126 H126 120.0 . . ?
C128 C127 H127 120.0 . . ?
C126 C127 C128 120.0 . . ?
C126 C127 H127 120.0 . . ?
Cu3 Cu1A Cu7 76.3(6) . . ?
Cu3 Cu1A S4 124.1(9) . . ?
Cu3 Cu1A Cu2A 59.7(7) . . ?
Cu7 Cu1A S4 87.1(8) . . ?
S1 Cu1A Cu3 67.5(9) . . ?
S1 Cu1A Cu7 143.7(13) . . ?
S1 Cu1A S4 113.4(11) . . ?
S1 Cu1A S6 145.0(15) . . ?
S1 Cu1A Cu2A 43.6(8) . . ?
S6 Cu1A Cu3 116.4(9) . . ?
S6 Cu1A Cu7 54.3(4) . . ?
S6 Cu1A S4 93.3(9) . . ?
S6 Cu1A Cu2A 105.6(10) . . ?
Cu2A Cu1A Cu7 115.5(10) . . ?
Cu2A Cu1A S4 156.2(8) . . ?
Cu3 Cu2A Cu8 89.0(4) . . ?
Cu3 Cu2A Cu1A 56.5(5) . . ?
S1 Cu2A Cu3 64.8(5) . . ?
S1 Cu2A Cu8 142.3(8) . . ?
S1 Cu2A S5 123.6(7) . . ?
S1 Cu2A Cu1A 42.4(6) . . ?
S5 Cu2A Cu3 132.7(6) . . ?
S5 Cu2A Cu8 55.7(3) . . ?
S5 Cu2A Cu1A 96.8(6) . . ?
Cu1A Cu2A Cu8 100.9(6) . . ?
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 Cu3 2.945(15) . ?
Cu1 Cu7 2.816(10) . ?
Cu1 Cu16 2.776(11) 2_666 ?
Cu1 S1 2.148(15) . ?
Cu1 S4 2.03(2) . ?
Cu1 S6 2.411(11) . ?
Cu2 Cu5 2.974(8) . ?
Cu2 Cl1 1.843(17) . ?
Cu2 S1 2.233(14) . ?
Cu2 S5 2.296(9) . ?
Cu3 Cu4 2.920(6) . ?
Cu3 Cu6 2.560(5) . ?
Cu3 S1 2.351(11) . ?
Cu3 S2 2.241(8) . ?
Cu3 Cu1A 2.39(2) . ?
Cu3 Cu2A 2.471(13) . ?
Cu4 Cu5 2.982(5) . ?
Cu4 Cu14 2.696(5) 2_666 ?
Cu4 S2 2.227(8) . ?
Cu4 S3 2.213(7) . ?
Cu4 S9 2.354(6) 2_666 ?
Cu5 Cu14 2.747(4) 2_666 ?
Cu5 Cl1 2.187(12) . ?
Cu5 S3 2.253(8) . ?
Cu5 S8 2.332(7) 2_666 ?
Cu6 Cu6 2.535(7) 2_666 ?
Cu6 Cu7 2.602(5) . ?
Cu6 Cu8 2.540(4) . ?
Cu6 Cu11 2.690(5) 2_666 ?
Cu6 Cu11 2.686(4) . ?
Cu6 Cu13 2.558(4) 2_666 ?
Cu6 Cu14 2.638(4) 2_666 ?
Cu7 Cu10 2.716(4) . ?
Cu7 Cu11 2.783(4) . ?
Cu7 Cu13 2.640(5) 2_666 ?
Cu7 Cu16 2.692(5) 2_666 ?
Cu7 S6 2.296(6) . ?
Cu7 S7 2.305(7) . ?
Cu7 Cu1A 2.690(18) . ?
Cu8 Cu10 2.640(5) 2_666 ?
Cu8 Cu13 2.586(5) . ?
Cu8 Cu14 2.677(4) 2_666 ?
Cu8 S5 2.291(7) . ?
Cu8 Cu2A 2.625(10) . ?
Cu8 H0AA 1.87(11) . ?
Cu9 Cu11 2.835(4) . ?
Cu9 Cu12 2.758(5) . ?
Cu9 S9 2.321(6) . ?
Cu9 S10 2.241(8) . ?
Cu9 S11 2.214(7) . ?
Cu10 Cu8 2.640(5) 2_666 ?
Cu10 Cu13 2.560(5) 2_666 ?
Cu10 Cu14 2.747(4) . ?
Cu10 S7 2.280(7) . ?
Cu10 S8 2.257(7) . ?
Cu10 HC 2.03(3) . ?
Cu11 Cu6 2.690(5) 2_666 ?
Cu11 Cu12 2.742(4) . ?
Cu11 Cu14 2.770(4) . ?
Cu11 S6 2.325(7) . ?
Cu11 S9 2.289(6) . ?
Cu12 S5 2.216(7) . ?
Cu12 S6 2.373(7) . ?
Cu12 S10 2.220(8) . ?
Cu13 HA 1.773(8) . ?
Cu13 Cu6 2.558(4) 2_666 ?
Cu13 Cu7 2.640(5) 2_666 ?
Cu13 Cu10 2.560(5) 2_666 ?
Cu13 Cu15 3.047(5) . ?
Cu13 S11 2.265(6) . ?
Cu13 H0AA 1.601(10) . ?
Cu14 H 1.649(10) . ?
Cu14 Cu4 2.696(5) 2_666 ?
Cu14 Cu5 2.747(4) 2_666 ?
Cu14 Cu6 2.638(4) 2_666 ?
Cu14 Cu8 2.677(4) 2_666 ?
Cu14 S8 2.267(6) . ?
Cu14 S9 2.322(6) . ?
Cu15 S2 2.309(7) 2_666 ?
Cu15 S11 2.228(7) . ?
Cu15 S12 2.198(10) . ?
Cu16 Cu1 2.776(11) 2_666 ?
Cu16 Cu7 2.693(5) 2_666 ?
Cu16 S4 2.223(10) 2_666 ?
Cu16 S7 2.344(7) 2_666 ?
Cu16 S12 2.267(9) . ?
S1 C1 1.85(4) . ?
S1 Cu1A 1.74(2) . ?
S1 Cu2A 1.777(16) . ?
S2 Cu15 2.309(7) 2_666 ?
S2 C9 1.80(3) . ?
S3 C17 1.82(3) . ?
S4 Cu16 2.223(10) 2_666 ?
S4 C25 1.83(4) . ?
S4 Cu1A 2.78(3) . ?
S5 C81 1.83(3) . ?
S5 Cu2A 2.216(12) . ?
S6 C41 1.84(2) . ?
S6 Cu1A 2.275(19) . ?
S7 Cu16 2.344(7) 2_666 ?
S7 C49 1.80(3) . ?
S8 Cu5 2.332(7) 2_666 ?
S8 C57 1.84(2) . ?
S9 Cu4 2.354(6) 2_666 ?
S9 C65 1.90(2) . ?
S10 C73 1.83(3) . ?
S11 C89 1.83(2) . ?
S12 C97 1.85(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.56(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.58(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.3900 . ?
C8 C3 1.3900 . ?
C7 H7 0.9500 . ?
C7 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.468(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.67(5) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.44(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.50(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C20 C19 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C19 1.3900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.53(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.55(4) . ?
C27 C32 1.3900 . ?
C27 C28 1.3900 . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?
C28 H28 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.47(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.49(4) . ?
C43 C44 1.43(4) . ?
C43 C48 1.36(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.34(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.35(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.30(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.40(4) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.50(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.48(5) . ?
C51 C52 1.41(6) . ?
C51 C55 1.43(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.54(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.38(6) . ?
C54 H54 0.9500 . ?
C54 C56 1.36(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.45(6) . ?
C56 H56 0.9500 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.53(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.48(4) . ?
C59 C60 1.41(4) . ?
C59 C64 1.40(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.41(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.31(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.34(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.45(4) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.52(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.51(4) . ?
C67 C68 1.37(4) . ?
C67 C72 1.40(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.33(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.44(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.40(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.33(4) . ?
C72 H72 0.9500 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.49(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.54(3) . ?
C80 H80 0.9500 . ?
C80 C75 1.3900 . ?
C80 C79 1.3900 . ?
C75 C76 1.3900 . ?
C76 H76 0.9500 . ?
C76 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C78 1.3900 . ?
C78 H78 0.9500 . ?
C78 C79 1.3900 . ?
C79 H79 0.9500 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.68(5) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.550(7) . ?
C83 C88 1.3900 . ?
C83 C84 1.3900 . ?
C88 H88 0.9500 . ?
C88 C87 1.3900 . ?
C87 H87 0.9500 . ?
C87 C86 1.3900 . ?
C86 H86 0.9500 . ?
C86 C85 1.3900 . ?
C85 H85 0.9500 . ?
C85 C84 1.3900 . ?
C84 H84 0.9500 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.46(4) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.50(3) . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C92 H92 0.9500 . ?
C92 C93 1.3900 . ?
C93 H93 0.9500 . ?
C93 C94 1.3900 . ?
C94 H94 0.9500 . ?
C94 C95 1.3900 . ?
C95 H95 0.9500 . ?
C95 C96 1.3900 . ?
C96 H96 0.9500 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.47(5) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.49(4) . ?
C99 C104 1.3900 . ?
C99 C100 1.3900 . ?
C104 H104 0.9500 . ?
C104 C103 1.3900 . ?
C103 H103 0.9500 . ?
C103 C102 1.3900 . ?
C102 H102 0.9500 . ?
C102 C101 1.3900 . ?
C101 H101 0.9500 . ?
C101 C100 1.3900 . ?
C100 H100 0.9500 . ?
P1 C105 1.83(2) . ?
P1 C111 1.82(2) . ?
P1 C118 1.83(2) . ?
P1 C123 1.79(2) . ?
C106 H106 0.9500 . ?
C106 C105 1.3900 . ?
C106 C110 1.3900 . ?
C105 C107 1.3900 . ?
C107 H107 0.9500 . ?
C107 C108 1.3900 . ?
C108 H108 0.9500 . ?
C108 C109 1.3900 . ?
C109 H109 0.9500 . ?
C109 C110 1.3900 . ?
C110 H110 0.9500 . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C112 H112 0.9500 . ?
C112 C113 1.3900 . ?
C113 H113 0.9500 . ?
C113 C114 1.3900 . ?
C114 H114 0.9500 . ?
C114 C115 1.3900 . ?
C115 H115 0.9500 . ?
C115 C116 1.3900 . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C117 C118 1.3900 . ?
C117 C119 1.3900 . ?
C118 C122 1.3900 . ?
C122 H122 0.9500 . ?
C122 C121 1.3900 . ?
C121 H121 0.9500 . ?
C121 C120 1.3900 . ?
C120 H120 0.9500 . ?
C120 C119 1.3900 . ?
C119 H119 0.9500 . ?
C128 H128 0.9500 . ?
C128 C123 1.3900 . ?
C128 C127 1.3900 . ?
C123 C124 1.3900 . ?
C124 H124 0.9500 . ?
C124 C125 1.3900 . ?
C125 H125 0.9500 . ?
C125 C126 1.3900 . ?
C126 H126 0.9500 . ?
C126 C127 1.3900 . ?
C127 H127 0.9500 . ?
Cu1A Cu2A 2.57(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 C2 104(3) . . . . ?
Cu1 S1 Cu1A Cu3 127(3) . . . . ?
Cu1 S1 Cu1A Cu7 128(4) . . . . ?
Cu1 S1 Cu1A S4 8.2(17) . . . . ?
Cu1 S1 Cu1A S6 -129(4) . . . . ?
Cu1 S1 Cu1A Cu2A -164(2) . . . . ?
Cu1 S1 Cu2A Cu3 72.7(5) . . . . ?
Cu1 S1 Cu2A Cu8 22.4(13) . . . . ?
Cu1 S1 Cu2A S5 -53.3(10) . . . . ?
Cu1 S1 Cu2A Cu1A 5.7(8) . . . . ?
Cu1 S4 C25 C26 -73(4) . . . . ?
Cu1 S6 C41 C42 -80.1(19) . . . . ?
Cu2 S1 C1 C2 -63(3) . . . . ?
Cu2 S1 Cu1A Cu3 -81.5(7) . . . . ?
Cu2 S1 Cu1A Cu7 -80(2) . . . . ?
Cu2 S1 Cu1A S4 159.7(6) . . . . ?
Cu2 S1 Cu1A S6 23(3) . . . . ?
Cu2 S1 Cu1A Cu2A -12.3(5) . . . . ?
Cu2 S1 Cu2A Cu3 -141.8(10) . . . . ?
Cu2 S1 Cu2A Cu8 168.0(17) . . . . ?
Cu2 S1 Cu2A S5 92.3(11) . . . . ?
Cu2 S1 Cu2A Cu1A 151.2(11) . . . . ?
Cu2 S5 C81 C82 83(2) . . . . ?
Cu3 S1 C1 C2 -164(3) . . . . ?
Cu3 S1 Cu1A Cu7 1.1(19) . . . . ?
Cu3 S1 Cu1A S4 -118.8(9) . . . . ?
Cu3 S1 Cu1A S6 104(2) . . . . ?
Cu3 S1 Cu1A Cu2A 69.2(6) . . . . ?
Cu3 S1 Cu2A Cu8 -50.2(10) . . . . ?
Cu3 S1 Cu2A S5 -126.0(8) . . . . ?
Cu3 S1 Cu2A Cu1A -67.0(8) . . . . ?
Cu3 S2 C9 C10 -173(2) . . . . ?
Cu4 S2 C9 C10 100(3) . . . . ?
Cu4 S3 C17 C18 -168(3) . . . . ?
Cu4 S9 C65 C66 35.8(16) 2_666 . . . ?
Cu5 S3 C17 C18 102(3) . . . . ?
Cu5 S8 C57 C58 -81.5(17) 2_666 . . . ?
Cu7 S6 C41 C42 -155.1(17) . . . . ?
Cu7 S7 C49 C50 112(2) . . . . ?
Cu8 S5 C81 C82 170.1(19) . . . . ?
Cu9 S9 C65 C66 -87.4(14) . . . . ?
Cu9 S10 C73 C74 -66(2) . . . . ?
Cu9 S11 C89 C90 -161(2) . . . . ?
Cu10 S7 C49 C50 -170(2) . . . . ?
Cu10 S8 C57 C58 117.4(16) . . . . ?
Cu11 S6 C41 C42 122.1(17) . . . . ?
Cu11 S9 C65 C66 -166.3(13) . . . . ?
Cu12 S5 C81 C82 -90(2) . . . . ?
Cu12 S6 C41 C42 44(2) . . . . ?
Cu12 S10 C73 C74 -147(2) . . . . ?
Cu13 S11 C89 C90 -68(2) . . . . ?
Cu14 S8 C57 C58 -158.0(15) . . . . ?
Cu14 S9 C65 C66 114.4(14) . . . . ?
Cu15 S2 C9 C10 -70(3) 2_666 . . . ?
Cu15 S11 C89 C90 25(3) . . . . ?
Cu15 S12 C97 C98 -175(2) . . . . ?
Cu16 S4 C25 C26 -159(3) 2_666 . . . ?
Cu16 S7 C49 C50 35(2) 2_666 . . . ?
Cu16 S12 C97 C98 -83(3) . . . . ?
S1 Cu2 Cl1 Cu5 -86.9(7) . . . . ?
S1 C1 C2 C3 171(3) . . . . ?
S2 C9 C10 C11 169(2) . . . . ?
S3 C17 C18 C19 -173(3) . . . . ?
S4 C25 C26 C27 180(3) . . . . ?
S5 Cu2 Cl1 Cu5 102.3(7) . . . . ?
S5 C81 C82 C83 -172.0(16) . . . . ?
S6 C41 C42 C43 173(2) . . . . ?
S7 C49 C50 C51 170(3) . . . . ?
S8 C57 C58 C59 173(2) . . . . ?
S9 C65 C66 C67 174.3(15) . . . . ?
S10 C73 C74 C75 -174(2) . . . . ?
S11 C89 C90 C91 -172(2) . . . . ?
S12 C97 C98 C99 -169(3) . . . . ?
C1 S1 Cu1A Cu3 104(2) . . . . ?
C1 S1 Cu1A Cu7 105(3) . . . . ?
C1 S1 Cu1A S4 -14(3) . . . . ?
C1 S1 Cu1A S6 -151(3) . . . . ?
C1 S1 Cu1A Cu2A 173(3) . . . . ?
C1 S1 Cu2A Cu3 -107(2) . . . . ?
C1 S1 Cu2A Cu8 -157(2) . . . . ?
C1 S1 Cu2A S5 127(2) . . . . ?
C1 S1 Cu2A Cu1A -174(2) . . . . ?
C1 C2 C3 C8 129(3) . . . . ?
C1 C2 C3 C4 -66(4) . . . . ?
C8 C7 C6 C5 0.0 . . . . ?
C7 C8 C3 C2 165(4) . . . . ?
C7 C8 C3 C4 0.0 . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 -165(4) . . . . ?
C5 C4 C3 C8 0.0 . . . . ?
C3 C8 C7 C6 0.0 . . . . ?
C9 C10 C11 C12 85(3) . . . . ?
C9 C10 C11 C16 -117(3) . . . . ?
C10 C11 C12 C13 158(3) . . . . ?
C10 C11 C16 C15 -157(3) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C17 C18 C19 C20 104(4) . . . . ?
C17 C18 C19 C24 -72(4) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C20 C19 C18 -176(3) . . . . ?
C21 C20 C19 C24 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C23 C24 C19 C18 176(3) . . . . ?
C23 C24 C19 C20 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C25 C26 C27 C32 107(4) . . . . ?
C25 C26 C27 C28 -76(4) . . . . ?
C26 C27 C32 C31 178(3) . . . . ?
C26 C27 C28 C29 -178(3) . . . . ?
C27 C32 C31 C30 0.0 . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C41 C42 C43 C44 92(3) . . . . ?
C41 C42 C43 C48 -83(4) . . . . ?
C42 C43 C44 C45 -178(3) . . . . ?
C42 C43 C48 C47 175(3) . . . . ?
C43 C44 C45 C46 3(5) . . . . ?
C44 C43 C48 C47 0(4) . . . . ?
C44 C45 C46 C47 0(6) . . . . ?
C45 C46 C47 C48 -3(5) . . . . ?
C46 C47 C48 C43 3(5) . . . . ?
C48 C43 C44 C45 -3(4) . . . . ?
C49 C50 C51 C52 72(4) . . . . ?
C49 C50 C51 C55 -99(4) . . . . ?
C50 C51 C52 C53 -179(3) . . . . ?
C50 C51 C55 C56 -177(3) . . . . ?
C51 C52 C53 C54 5(5) . . . . ?
C51 C55 C56 C54 -15(6) . . . . ?
C52 C51 C55 C56 14(5) . . . . ?
C52 C53 C54 C56 -7(6) . . . . ?
C53 C54 C56 C55 12(7) . . . . ?
C55 C51 C52 C53 -9(5) . . . . ?
C57 C58 C59 C60 -91(3) . . . . ?
C57 C58 C59 C64 85(3) . . . . ?
C58 C59 C60 C61 -178(2) . . . . ?
C58 C59 C64 C63 178(2) . . . . ?
C59 C60 C61 C62 -3(4) . . . . ?
C60 C59 C64 C63 -5(4) . . . . ?
C60 C61 C62 C63 1(5) . . . . ?
C61 C62 C63 C64 0(5) . . . . ?
C62 C63 C64 C59 3(4) . . . . ?
C64 C59 C60 C61 5(3) . . . . ?
C65 C66 C67 C68 -104(3) . . . . ?
C65 C66 C67 C72 76(3) . . . . ?
C66 C67 C68 C69 -178(3) . . . . ?
C66 C67 C72 C71 179(3) . . . . ?
C67 C68 C69 C70 1(5) . . . . ?
C68 C67 C72 C71 -1(5) . . . . ?
C68 C69 C70 C71 -6(6) . . . . ?
C69 C70 C71 C72 7(5) . . . . ?
C70 C71 C72 C67 -3(5) . . . . ?
C72 C67 C68 C69 3(5) . . . . ?
C73 C74 C75 C80 -74(3) . . . . ?
C73 C74 C75 C76 103(3) . . . . ?
C74 C75 C76 C77 -178(3) . . . . ?
C80 C75 C76 C77 0.0 . . . . ?
C75 C80 C79 C78 0.0 . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C76 C77 C78 C79 0.0 . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
C79 C80 C75 C74 178(3) . . . . ?
C79 C80 C75 C76 0.0 . . . . ?
C81 C82 C83 C88 100(4) . . . . ?
C81 C82 C83 C84 -77(4) . . . . ?
C82 C83 C88 C87 -176(4) . . . . ?
C82 C83 C84 C85 176(4) . . . . ?
C83 C88 C87 C86 0.0 . . . . ?
C88 C83 C84 C85 0.0 . . . . ?
C88 C87 C86 C85 0.0 . . . . ?
C87 C86 C85 C84 0.0 . . . . ?
C86 C85 C84 C83 0.0 . . . . ?
C84 C83 C88 C87 0.0 . . . . ?
C89 C90 C91 C92 122(3) . . . . ?
C89 C90 C91 C96 -59(3) . . . . ?
C90 C91 C92 C93 179(3) . . . . ?
C90 C91 C96 C95 -179(3) . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C92 C91 C96 C95 0.0 . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 C95 C96 C91 0.0 . . . . ?
C96 C91 C92 C93 0.0 . . . . ?
C97 C98 C99 C104 -91(4) . . . . ?
C97 C98 C99 C100 94(4) . . . . ?
C98 C99 C104 C103 -175(3) . . . . ?
C98 C99 C100 C101 175(3) . . . . ?
C99 C104 C103 C102 0.0 . . . . ?
C104 C99 C100 C101 0.0 . . . . ?
C104 C103 C102 C101 0.0 . . . . ?
C103 C102 C101 C100 0.0 . . . . ?
C102 C101 C100 C99 0.0 . . . . ?
C100 C99 C104 C103 0.0 . . . . ?
P1 C105 C107 C108 175.8(19) . . . . ?
P1 C111 C112 C113 166(2) . . . . ?
P1 C111 C116 C115 -167(2) . . . . ?
P1 C118 C122 C121 -175(2) . . . . ?
P1 C123 C124 C125 -178.9(17) . . . . ?
C106 C105 C107 C108 0.0 . . . . ?
C105 P1 C111 C112 164.1(17) . . . . ?
C105 P1 C111 C116 -29(2) . . . . ?
C105 P1 C118 C117 -68.3(19) . . . . ?
C105 P1 C118 C122 106.2(17) . . . . ?
C105 P1 C123 C128 -22.3(16) . . . . ?
C105 P1 C123 C124 156.6(12) . . . . ?
C105 C106 C110 C109 0.0 . . . . ?
C105 C107 C108 C109 0.0 . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C108 C109 C110 C106 0.0 . . . . ?
C110 C106 C105 P1 -175.7(19) . . . . ?
C110 C106 C105 C107 0.0 . . . . ?
C111 P1 C105 C106 -121.4(17) . . . . ?
C111 P1 C105 C107 62.9(19) . . . . ?
C111 P1 C118 C117 51(2) . . . . ?
C111 P1 C118 C122 -134.1(17) . . . . ?
C111 P1 C123 C128 -147.5(15) . . . . ?
C111 P1 C123 C124 31.4(19) . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 C111 0.0 . . . . ?
C116 C111 C112 C113 0.0 . . . . ?
C117 C118 C122 C121 0.0 . . . . ?
C118 P1 C105 C106 -8.1(19) . . . . ?
C118 P1 C105 C107 176.2(14) . . . . ?
C118 P1 C111 C112 45(2) . . . . ?
C118 P1 C111 C116 -148.7(18) . . . . ?
C118 P1 C123 C128 100.0(16) . . . . ?
C118 P1 C123 C124 -81.2(15) . . . . ?
C118 C117 C119 C120 0.0 . . . . ?
C118 C122 C121 C120 0.0 . . . . ?
C122 C121 C120 C119 0.0 . . . . ?
C121 C120 C119 C117 0.0 . . . . ?
C119 C117 C118 P1 174(2) . . . . ?
C119 C117 C118 C122 0.0 . . . . ?
C128 C123 C124 C125 0.0 . . . . ?
C123 P1 C105 C106 112.8(16) . . . . ?
C123 P1 C105 C107 -62.9(16) . . . . ?
C123 P1 C111 C112 -73(2) . . . . ?
C123 P1 C111 C116 94(2) . . . . ?
C123 P1 C118 C117 171.3(16) . . . . ?
C123 P1 C118 C122 -14.2(19) . . . . ?
C123 C128 C127 C126 0.0 . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C124 C125 C126 C127 0.0 . . . . ?
C125 C126 C127 C128 0.0 . . . . ?
C127 C128 C123 P1 178.8(17) . . . . ?
C127 C128 C123 C124 0.0 . . . . ?
Cu1A S1 C1 C2 112(3) . . . . ?
Cu1A S1 Cu2A Cu3 67.0(8) . . . . ?
Cu1A S1 Cu2A Cu8 16.8(14) . . . . ?
Cu1A S1 Cu2A S5 -59.0(11) . . . . ?
Cu1A S4 C25 C26 -76(4) . . . . ?
Cu1A S6 C41 C42 -76(2) . . . . ?
Cu2A S1 C1 C2 -77(4) . . . . ?
Cu2A S1 Cu1A Cu3 -69.2(6) . . . . ?
Cu2A S1 Cu1A Cu7 -68(2) . . . . ?
Cu2A S1 Cu1A S4 172.0(8) . . . . ?
Cu2A S1 Cu1A S6 35(2) . . . . ?
Cu2A S5 C81 C82 92(2) . . . . ?
