#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:19:20 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292943 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/86/7248621.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_7248621
loop_
_publ_author_name
'Knorr, Michael'
'Viau, Lydie'
'Knauer, Lena'
'Strohmann, Carsten'
'Rousselin, Yoann'
'Kubicki, Marek M.'
_publ_section_title
;
 Polymeric CuX coordination compounds assembled from acetylenic thioether
 ligands RSCH2CCCH2R (R = C6H11, t-Bu): effect of the RS-group,
 halide and stoichiometry on the network architecture and the luminescence
 properties
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              2953
_journal_page_last               2975
_journal_paper_doi               10.1039/D4CE00173G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C64 H104 Cu8 I8 S8'
_chemical_formula_sum            'C64 H104 Cu8 I8 S8'
_chemical_formula_weight         2653.47
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2024-04-03
_audit_creation_method
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-04-08 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                96.658(4)
_cell_angle_beta                 105.219(4)
_cell_angle_gamma                105.342(4)
_cell_formula_units_Z            2
_cell_length_a                   11.9606(16)
_cell_length_b                   19.095(3)
_cell_length_c                   21.026(3)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    300.0(1)
_cell_measurement_theta_max      32.82
_cell_measurement_theta_min      2.28
_cell_volume                     4379.0(11)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      300.0(1)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            100554
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.024
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    4.948
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0961 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_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.084
_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_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         15416
_refine_ls_number_restraints     675
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0823P)²+11.6776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10833
_reflns_number_total             15416
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00173g2.cif
_cod_data_source_block           CP1_300K
_cod_depositor_comments
'Adding full bibliography for 7248612--7248631.cif.'
_cod_original_cell_volume        4378.9(10)
_cod_database_code               7248621
_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
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.490
_shelx_estimated_absorpt_t_max   0.681
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
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
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_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 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_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_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) . . . . ?
