#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:19:20 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292943 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/86/7248622.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_7248622
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             2024-04-02
_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                97.0884(14)
_cell_angle_beta                 104.7460(13)
_cell_angle_gamma                104.3167(13)
_cell_formula_units_Z            2
_cell_length_a                   11.8961(4)
_cell_length_b                   18.9380(7)
_cell_length_c                   20.9008(7)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    250.0(1)
_cell_measurement_theta_max      27.149
_cell_measurement_theta_min      2.283
_cell_volume                     4324.1(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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      250.0(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'
_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  0.0369
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            260876
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.141
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    5.011
_exptl_absorpt_correction_T_max  0.5644
_exptl_absorpt_correction_T_min  0.4772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0805 before and 0.0534 after correction.
The Ratio of minimum to maximum transmission is 0.8455.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.084
_refine_diff_density_max         1.609
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         19874
_refine_ls_number_restraints     734
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0397
_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)+(0.0366P)²+10.5258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1021
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15694
_reflns_number_total             19874
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00173g2.cif
_cod_data_source_block           CP1_250K
_cod_depositor_comments
'Adding full bibliography for 7248612--7248631.cif.'
_cod_database_code               7248622
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C32A-C27 = C28B-C27 = C28A-C27 = C29A-C28A = C29B-C28B = C31B-C30B = C30B-
 C29B = C30A-C29A = C31A-C30A = C32B-C31B = C51A-C50A = C51B-C50B = C50B-C49B =
 C50A-C49A = C54B-C49B = C54A-C49A = C54B-C53B = C54A-C53A = C53B-C52B = C53A-
 C52A = C52B-C51B = C61B-C60B = C62B-C61B = C62A-C61A = C61A-C60A = C64B-C59B =
 C64A-C59A = C64A-C63A = C64B-C63B = C63A-C62A = C60A-C59A = C60B-C59B = C4A-
 C3A = C5A-C4A = C6A-C5A = C6A-C1A = C3B-C2B = C3A-C2A = C2A-C1A = C2B-C1B =
 C6B-C1B = C4B-C3B = C5B-C4B = C6B-C5B = C18B-C17B = C22B-C17B = C18A-C17A =
 C22A-C17A = C22A-C21A = C22B-C21B = C21A-C20A = C21B-C20B = C20B-C19B = C20A-
 C19A = C19B-C18B = C19A-C18A
 1.5 with sigma of 0.05
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=
 Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(C6B)=Sof(H6BA)=
 Sof(H6BB)=1-FVAR(1)
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=
 Sof(H6AB)=FVAR(1)
 Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18C)=Sof(H18D)=Sof(C19B)=Sof(H19C)=
 Sof(H19D)=Sof(C20B)=Sof(H20C)=Sof(H20D)=Sof(C21B)=Sof(H21C)=Sof(H21D)=
 Sof(C22B)=Sof(H22C)=Sof(H22D)=1-FVAR(2)
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=Sof(H19A)=
 Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=Sof(H21B)=
 Sof(C22A)=Sof(H22A)=Sof(H22B)=FVAR(2)
 Sof(H27A)=Sof(C28B)=Sof(H28C)=Sof(H28D)=Sof(C29B)=Sof(H29C)=Sof(H29D)=
 Sof(C30B)=Sof(H30C)=Sof(H30D)=Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(C32B)=
 Sof(H32C)=Sof(H32D)=1-FVAR(3)
 Sof(H27)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(C29A)=Sof(H29A)=Sof(H29B)=
 Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=
 Sof(H32A)=Sof(H32B)=FVAR(3)
 Sof(C49B)=Sof(H49B)=Sof(C50B)=Sof(H50C)=Sof(H50D)=Sof(C51B)=Sof(H51C)=
 Sof(H51D)=Sof(C52B)=Sof(H52C)=Sof(H52D)=Sof(C53B)=Sof(H53C)=Sof(H53D)=
 Sof(C54B)=Sof(H54C)=Sof(H54D)=1-FVAR(4)
 Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50A)=Sof(H50B)=Sof(C51A)=Sof(H51A)=
 Sof(H51B)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(C53A)=Sof(H53A)=Sof(H53B)=
 Sof(C54A)=Sof(H54A)=Sof(H54B)=FVAR(4)
 Sof(C59B)=Sof(H59B)=Sof(C60B)=Sof(H60C)=Sof(H60D)=Sof(C61B)=Sof(H61C)=
 Sof(H61D)=Sof(C62B)=Sof(H62C)=Sof(H62D)=Sof(C63B)=Sof(H63C)=Sof(H63D)=
 Sof(C64B)=Sof(H64C)=Sof(H64D)=1-FVAR(5)
 Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(C61A)=Sof(H61A)=
 Sof(H61B)=Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(C63A)=Sof(H63A)=Sof(H63B)=
 Sof(C64A)=Sof(H64A)=Sof(H64B)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C27(H27), C27(H27A), C33(H33), C43(H43), C1A(H1A), C17A(H17A),
 C49A(H49A), C59A(H59A), C1B(H1B), C17B(H17B), C49B(H49B), C59B(H59B)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C23(H23A,H23B), C26(H26A,H26B), C34(H34A,H34B),
  C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,
 H39B), C42(H42A,H42B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
 C47(H47A,H47B), C48(H48A,H48B), C55(H55A,H55B), C58(H58A,H58B), C2A(H2AA,H2AB),
  C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C18A(H18A,
 H18B), C19A(H19A,H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,H22B),
 C28A(H28A,H28B), C29A(H29A,H29B), C30A(H30A,H30B), C31A(H31A,H31B), C32A(H32A,
 H32B), C50A(H50A,H50B), C51A(H51A,H51B), C52A(H52A,H52B), C53A(H53A,H53B),
 C54A(H54A,H54B), C60A(H60A,H60B), C61A(H61A,H61B), C62A(H62A,H62B), C63A(H63A,
 H63B), C64A(H64A,H64B), C2B(H2BA,H2BB), C3B(H3BA,H3BB), C4B(H4BA,H4BB),
 C5B(H5BA,H5BB), C6B(H6BA,H6BB), C18B(H18C,H18D), C19B(H19C,H19D), C20B(H20C,
 H20D), C21B(H21C,H21D), C22B(H22C,H22D), C28B(H28C,H28D), C29B(H29C,H29D),
 C30B(H30C,H30D), C31B(H31C,H31D), C32B(H32C,H32D), C50B(H50C,H50D), C51B(H51C,
 H51D), C52B(H52C,H52D), C53B(H53C,H53D), C54B(H54C,H54D), C60B(H60C,H60D),
 C61B(H61C,H61D), C62B(H62C,H62D), C63B(H63C,H63D), C64B(H64C,H64D)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2019/3
_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   0.479
_shelx_estimated_absorpt_t_max   0.678
_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 0.34970(3) -0.15260(2) -0.28628(2) 0.05815(9) Uani 1 1 d . . . . .
I2 I 0.22901(3) 0.05471(2) -0.29295(2) 0.06535(10) Uani 1 1 d . . . . .
I3 I 0.51698(4) 0.04501(2) -0.11561(2) 0.06749(10) Uani 1 1 d . . . . .
I4 I 0.58540(3) 0.04768(2) -0.31938(2) 0.06823(10) Uani 1 1 d . . . . .
I5 I 0.75575(3) 0.35223(2) 0.21311(2) 0.05894(9) Uani 1 1 d . . . . .
I6 I 0.67594(4) 0.56350(2) 0.18598(2) 0.07487(11) Uani 1 1 d . . . . .
I7 I 0.92187(4) 0.54517(2) 0.38489(2) 0.06981(11) Uani 1 1 d . . . . .
I8 I 1.04744(4) 0.54288(2) 0.20174(2) 0.07581(12) Uani 1 1 d . . . . .
Cu1 Cu 0.32339(6) -0.03247(4) -0.21211(4) 0.06525(17) Uani 1 1 d . . . . .
Cu2 Cu 0.35419(7) -0.02796(4) -0.33688(3) 0.06481(17) Uani 1 1 d . . . . .
Cu3 Cu 0.53802(7) -0.03339(4) -0.22261(4) 0.06932(18) Uani 1 1 d . . . . .
Cu4 Cu 0.47081(7) 0.09390(4) -0.23793(4) 0.06958(18) Uani 1 1 d . . . . .
Cu5 Cu 0.73447(7) 0.47654(4) 0.27937(4) 0.06673(18) Uani 1 1 d . . . . .
Cu6 Cu 0.81161(7) 0.47475(4) 0.16135(3) 0.06888(19) Uani 1 1 d . . . . .
Cu7 Cu 0.95506(7) 0.46409(4) 0.28461(4) 0.07046(18) Uani 1 1 d . . . . .
Cu8 Cu 0.90141(8) 0.59572(4) 0.26197(4) 0.0741(2) Uani 1 1 d . . . . .
S1 S 0.15687(13) -0.07319(9) -0.17579(7) 0.0655(3) Uani 1 1 d . . . . .
S2 S -0.28266(13) -0.06239(9) -0.19288(8) 0.0671(4) Uani 1 1 d . . . . .
S3 S 0.54160(15) 0.21805(8) -0.18778(7) 0.0729(4) Uani 1 1 d . . . . .
S4 S 0.74820(16) 0.42626(9) 0.04677(7) 0.0712(4) Uani 1 1 d . . . . .
S5 S 0.55630(14) 0.45109(9) 0.30724(8) 0.0690(4) Uani 1 1 d . . . . .
S6 S 0.11873(15) 0.42176(10) 0.32641(9) 0.0776(4) Uani 1 1 d . . . . .
S7 S 0.99483(16) 0.71835(8) 0.31366(7) 0.0709(4) Uani 1 1 d . . . . .
S8 S 1.24191(14) 0.92157(8) 0.55204(7) 0.0670(4) Uani 1 1 d . . . . .
C7 C 0.0500(5) -0.1311(4) -0.2536(3) 0.0780(17) Uani 1 1 d . . . . .
H7A H 0.065256 -0.108640 -0.291509 0.094 Uiso 1 1 calc R U . . .
H7B H 0.064362 -0.179926 -0.259083 0.094 Uiso 1 1 calc R U . . .
C8 C -0.0763(5) -0.1412(4) -0.2562(3) 0.0704(15) Uani 1 1 d . . . . .
C9 C -0.1772(5) -0.1434(4) -0.2596(3) 0.0725(15) Uani 1 1 d . . . . .
C10 C -0.2969(6) -0.1368(4) -0.2603(3) 0.0833(19) Uani 1 1 d . . . . .
H10A H -0.347059 -0.183726 -0.254575 0.100 Uiso 1 1 calc R U . . .
H10B H -0.336840 -0.126557 -0.303819 0.100 Uiso 1 1 calc R U . . .
C11 C -0.2607(6) -0.1084(4) -0.1211(3) 0.0735(15) Uani 1 1 d . . . . .
H11 H -0.205012 -0.138524 -0.125729 0.088 Uiso 1 1 calc R U . . .
C12 C -0.1995(7) -0.0496(5) -0.0573(3) 0.094(2) Uani 1 1 d . . . . .
H12A H -0.251310 -0.017566 -0.052549 0.113 Uiso 1 1 calc R U . . .
H12B H -0.122336 -0.018603 -0.060114 0.113 Uiso 1 1 calc R U . . .
C13 C -0.1758(9) -0.0855(6) 0.0042(4) 0.124(3) Uani 1 1 d . . . . .
H13A H -0.115633 -0.112222 0.002262 0.148 Uiso 1 1 calc R U . . .
H13B H -0.142307 -0.046646 0.045235 0.148 Uiso 1 1 calc R U . . .
C14 C -0.2903(11) -0.1385(8) 0.0073(5) 0.151(4) Uani 1 1 d . . . . .
H14A H -0.270798 -0.163119 0.045527 0.181 Uiso 1 1 calc R U . . .
H14B H -0.346177 -0.110459 0.015233 0.181 Uiso 1 1 calc R U . . .
C15 C -0.3512(10) -0.1954(6) -0.0549(6) 0.142(4) Uani 1 1 d . . . . .
H15A H -0.427757 -0.226424 -0.051333 0.171 Uiso 1 1 calc R U . . .
H15B H -0.299624 -0.227568 -0.059978 0.171 Uiso 1 1 calc R U . . .
C16 C -0.3779(7) -0.1600(4) -0.1185(4) 0.094(2) Uani 1 1 d . . . . .
H16A H -0.412646 -0.199131 -0.159324 0.113 Uiso 1 1 calc R U . . .
H16B H -0.436685 -0.132255 -0.116279 0.113 Uiso 1 1 calc R U . . .
C23 C 0.4304(6) 0.2289(4) -0.1438(3) 0.0873(19) Uani 1 1 d . . . . .
H23A H 0.363595 0.240985 -0.174443 0.105 Uiso 1 1 calc R U . . .
H23B H 0.396664 0.181674 -0.131501 0.105 Uiso 1 1 calc R U . . .
C24 C 0.4830(6) 0.2870(3) -0.0831(3) 0.0756(17) Uani 1 1 d . . . . .
C25 C 0.5288(6) 0.3309(3) -0.0328(3) 0.0762(17) Uani 1 1 d . . . . .
C26 C 0.5875(7) 0.3830(4) 0.0321(3) 0.087(2) Uani 1 1 d . . . . .
H26A H 0.576979 0.356425 0.068502 0.104 Uiso 1 1 calc R U . . .
H26B H 0.546776 0.421992 0.033875 0.104 Uiso 1 1 calc R U . . .
C27 C 0.7442(8) 0.5000(4) -0.0004(4) 0.098(2) Uani 1 1 d D . . . .
H27 H 0.678048 0.519367 0.007996 0.117 Uiso 0.731(9) 1 calc R U P A 1
H27A H 0.682880 0.472339 -0.043570 0.117 Uiso 0.269(9) 1 calc R U P A 2
C33 C 0.5588(6) 0.4063(3) 0.3793(3) 0.0716(15) Uani 1 1 d . . . . .
H33 H 0.473688 0.381256 0.376580 0.086 Uiso 1 1 calc R U . . .
C34 C 0.6113(8) 0.4651(4) 0.4423(3) 0.091(2) Uani 1 1 d . . . . .
H34A H 0.563593 0.500663 0.440686 0.109 Uiso 1 1 calc R U . . .
H34B H 0.694863 0.492258 0.445629 0.109 Uiso 1 1 calc R U . . .
C35 C 0.6103(9) 0.4296(5) 0.5045(4) 0.108(2) Uani 1 1 d . . . . .
H35A H 0.649334 0.468097 0.545600 0.130 Uiso 1 1 calc R U . . .
H35B H 0.526155 0.406938 0.503449 0.130 Uiso 1 1 calc R U . . .
C36 C 0.6745(10) 0.3727(7) 0.5058(5) 0.137(4) Uani 1 1 d . . . . .
H36A H 0.670421 0.349821 0.545048 0.164 Uiso 1 1 calc R U . . .
H36B H 0.760293 0.396359 0.510801 0.164 Uiso 1 1 calc R U . . .
C37 C 0.6218(13) 0.3138(6) 0.4432(5) 0.156(5) Uani 1 1 d . . . . .
H37A H 0.537883 0.287397 0.439775 0.187 Uiso 1 1 calc R U . . .
H37B H 0.668616 0.277765 0.445351 0.187 Uiso 1 1 calc R U . . .
C38 C 0.6245(9) 0.3490(4) 0.3801(4) 0.107(3) Uani 1 1 d . . . . .
H38A H 0.708730 0.371776 0.381505 0.129 Uiso 1 1 calc R U . . .
H38B H 0.585655 0.310448 0.339060 0.129 Uiso 1 1 calc R U . . .
C39 C 0.4538(6) 0.3765(4) 0.2391(3) 0.088(2) Uani 1 1 d . . . . .
H39A H 0.454910 0.390669 0.195723 0.106 Uiso 1 1 calc R U . . .
H39B H 0.480875 0.331733 0.240969 0.106 Uiso 1 1 calc R U . . .
C40 C 0.3299(6) 0.3605(4) 0.2445(3) 0.0830(18) Uani 1 1 d . . . . .
C41 C 0.2317(6) 0.3534(4) 0.2506(3) 0.0795(17) Uani 1 1 d . . . . .
C42 C 0.1119(6) 0.3502(4) 0.2573(4) 0.090(2) Uani 1 1 d . . . . .
H42A H 0.074701 0.301171 0.265280 0.108 Uiso 1 1 calc R U . . .
H42B H 0.060340 0.356712 0.214972 0.108 Uiso 1 1 calc R U . . .
C43 C 0.0994(7) 0.3756(4) 0.3950(4) 0.0903(19) Uani 1 1 d . . . . .
H43 H 0.108638 0.415155 0.433275 0.108 Uiso 1 1 calc R U . . .
C44 C 0.1977(8) 0.3401(5) 0.4186(5) 0.116(3) Uani 1 1 d . . . . .
H44A H 0.277300 0.377056 0.429718 0.140 Uiso 1 1 calc R U . . .
H44B H 0.192954 0.300130 0.382531 0.140 Uiso 1 1 calc R U . . .
C45 C 0.1836(9) 0.3081(6) 0.4816(5) 0.131(3) Uani 1 1 d . . . . .
H45A H 0.245114 0.282223 0.495011 0.157 Uiso 1 1 calc R U . . .
H45B H 0.197370 0.348932 0.518983 0.157 Uiso 1 1 calc R U . . .
C46 C 0.0601(9) 0.2552(5) 0.4682(6) 0.142(4) Uani 1 1 d . . . . .
H46A H 0.049345 0.211981 0.433762 0.170 Uiso 1 1 calc R U . . .
H46B H 0.053441 0.237505 0.509660 0.170 Uiso 1 1 calc R U . . .
C47 C -0.0378(8) 0.2906(5) 0.4449(4) 0.105(2) Uani 1 1 d . . . . .
H47A H -0.033140 0.330505 0.481051 0.126 Uiso 1 1 calc R U . . .
H47B H -0.117520 0.253700 0.433553 0.126 Uiso 1 1 calc R U . . .
C48 C -0.0223(7) 0.3229(4) 0.3819(4) 0.093(2) Uani 1 1 d . . . . .
H48A H -0.035387 0.281971 0.344697 0.112 Uiso 1 1 calc R U . . .
H48B H -0.084146 0.348399 0.368031 0.112 Uiso 1 1 calc R U . . .
C55 C 1.1469(7) 0.7145(4) 0.3520(3) 0.089(2) Uani 1 1 d . . . . .
H55A H 1.141940 0.667644 0.368011 0.107 Uiso 1 1 calc R U . . .
H55B H 1.189542 0.714549 0.317629 0.107 Uiso 1 1 calc R U . . .
C56 C 1.2182(6) 0.7764(3) 0.4088(3) 0.0733(16) Uani 1 1 d . . . . .
C57 C 1.2748(6) 0.8232(3) 0.4564(3) 0.0755(16) Uani 1 1 d . . . . .
C58 C 1.3404(6) 0.8803(4) 0.5176(3) 0.0865(19) Uani 1 1 d . . . . .
H58A H 1.400151 0.919465 0.507171 0.104 Uiso 1 1 calc R U . . .
H58B H 1.384789 0.858029 0.551812 0.104 Uiso 1 1 calc R U . . .
C1A C 0.1705(8) -0.1551(5) -0.1331(5) 0.063(2) Uani 0.638(12) 1 d D . P B 1
H1A H 0.167387 -0.197338 -0.167182 0.075 Uiso 0.638(12) 1 calc R U P B 1
C2A C 0.2935(9) -0.1322(6) -0.0788(5) 0.069(3) Uani 0.638(12) 1 d D . P B 1
H2AA H 0.358878 -0.120635 -0.099813 0.083 Uiso 0.638(12) 1 calc R U P B 1
H2AB H 0.300701 -0.087359 -0.047182 0.083 Uiso 0.638(12) 1 calc R U P B 1
C3A C 0.306(2) -0.1938(12) -0.0411(9) 0.078(4) Uani 0.638(12) 1 d D . P B 1
H3AA H 0.384077 -0.177666 -0.005626 0.093 Uiso 0.638(12) 1 calc R U P B 1
H3AB H 0.305323 -0.237150 -0.072228 0.093 Uiso 0.638(12) 1 calc R U P B 1
C4A C 0.2042(15) -0.2160(9) -0.0094(7) 0.097(5) Uani 0.638(12) 1 d D . P B 1
H4AA H 0.213073 -0.257830 0.012655 0.117 Uiso 0.638(12) 1 calc R U P B 1
H4AB H 0.209355 -0.174192 0.025001 0.117 Uiso 0.638(12) 1 calc R U P B 1
C5A C 0.0823(13) -0.2378(8) -0.0622(7) 0.109(5) Uani 0.638(12) 1 d D . P B 1
H5AA H 0.018319 -0.247501 -0.039998 0.131 Uiso 0.638(12) 1 calc R U P B 1
H5AB H 0.073013 -0.283981 -0.092581 0.131 Uiso 0.638(12) 1 calc R U P B 1
C6A C 0.0658(11) -0.1784(9) -0.1037(7) 0.093(4) Uani 0.638(12) 1 d D . P B 1
H6AA H -0.010673 -0.197772 -0.140368 0.111 Uiso 0.638(12) 1 calc R U P B 1
H6AB H 0.060872 -0.134958 -0.074947 0.111 Uiso 0.638(12) 1 calc R U P B 1
C17A C 0.5052(8) 0.2847(5) -0.2414(5) 0.061(2) Uani 0.622(10) 1 d D . P C 1
H17A H 0.499793 0.328354 -0.212286 0.073 Uiso 0.622(10) 1 calc R U P C 1
C18A C 0.3868(10) 0.2547(6) -0.2991(5) 0.074(3) Uani 0.622(10) 1 d D . P C 1
H18A H 0.387202 0.208687 -0.326136 0.088 Uiso 0.622(10) 1 calc R U P C 1
H18B H 0.318211 0.243027 -0.280532 0.088 Uiso 0.622(10) 1 calc R U P C 1
C19A C 0.3707(11) 0.3109(7) -0.3441(6) 0.090(3) Uani 0.622(10) 1 d D . P C 1
H19A H 0.297566 0.288577 -0.382556 0.107 Uiso 0.622(10) 1 calc R U P C 1
H19B H 0.359492 0.354256 -0.318576 0.107 Uiso 0.622(10) 1 calc R U P C 1
C20A C 0.4786(15) 0.3355(10) -0.3697(8) 0.107(4) Uani 0.622(10) 1 d D . P C 1
H20A H 0.484639 0.292845 -0.398903 0.128 Uiso 0.622(10) 1 calc R U P C 1
H20B H 0.465853 0.372902 -0.397049 0.128 Uiso 0.622(10) 1 calc R U P C 1
C21A C 0.5956(12) 0.3676(8) -0.3141(7) 0.089(3) Uani 0.622(10) 1 d D . P C 1
H21A H 0.594619 0.413781 -0.287512 0.107 Uiso 0.622(10) 1 calc R U P C 1
H21B H 0.663746 0.379128 -0.333080 0.107 Uiso 0.622(10) 1 calc R U P C 1
C22A C 0.6111(10) 0.3096(8) -0.2679(7) 0.097(4) Uani 0.622(10) 1 d D . P C 1
H22A H 0.621646 0.266109 -0.293759 0.116 Uiso 0.622(10) 1 calc R U P C 1
H22B H 0.684855 0.331531 -0.229777 0.116 Uiso 0.622(10) 1 calc R U P C 1
C28A C 0.7131(12) 0.4786(6) -0.0725(4) 0.116(4) Uani 0.731(9) 1 d D . P A 1
H28A H 0.632456 0.442238 -0.089308 0.139 Uiso 0.731(9) 1 calc R U P A 1
H28B H 0.771475 0.454531 -0.083735 0.139 Uiso 0.731(9) 1 calc R U P A 1
C29A C 0.7125(15) 0.5421(8) -0.1068(6) 0.156(7) Uani 0.731(9) 1 d D . P A 1
H29A H 0.703504 0.524897 -0.154533 0.187 Uiso 0.731(9) 1 calc R U P A 1
H29B H 0.640912 0.557994 -0.104729 0.187 Uiso 0.731(9) 1 calc R U P A 1
C30A C 0.8153(15) 0.6042(9) -0.0810(6) 0.131(6) Uani 0.731(9) 1 d D . P A 1
H30A H 0.799773 0.645317 -0.102651 0.157 Uiso 0.731(9) 1 calc R U P A 1
H30B H 0.883921 0.592116 -0.092848 0.157 Uiso 0.731(9) 1 calc R U P A 1
C31A C 0.850(2) 0.6297(8) -0.0051(6) 0.197(11) Uani 0.731(9) 1 d D . P A 1
H31A H 0.929014 0.668199 0.010610 0.237 Uiso 0.731(9) 1 calc R U P A 1
H31B H 0.789584 0.651062 0.006727 0.237 Uiso 0.731(9) 1 calc R U P A 1
C32A C 0.8585(16) 0.5646(8) 0.0284(6) 0.175(8) Uani 0.731(9) 1 d D . P A 1
H32A H 0.872084 0.580011 0.076974 0.209 Uiso 0.731(9) 1 calc R U P A 1
H32B H 0.928100 0.548649 0.022417 0.209 Uiso 0.731(9) 1 calc R U P A 1
C49A C 1.0452(14) 0.7809(7) 0.2596(6) 0.074(3) Uani 0.589(11) 1 d D . P D 1
H49A H 1.114207 0.822906 0.288765 0.089 Uiso 0.589(11) 1 calc R U P D 1
C50A C 1.0831(13) 0.7504(7) 0.2029(6) 0.082(3) Uani 0.589(11) 1 d D . P D 1
H50A H 1.017337 0.707308 0.174262 0.099 Uiso 0.589(11) 1 calc R U P D 1
H50B H 1.154211 0.733394 0.220554 0.099 Uiso 0.589(11) 1 calc R U P D 1
C51A C 1.1143(15) 0.8085(9) 0.1604(7) 0.110(5) Uani 0.589(11) 1 d D . P D 1
H51A H 1.189202 0.847169 0.186647 0.132 Uiso 0.589(11) 1 calc R U P D 1
H51B H 1.128895 0.784768 0.120117 0.132 Uiso 0.589(11) 1 calc R U P D 1
C52A C 1.0129(18) 0.8442(13) 0.1389(8) 0.117(6) Uani 0.589(11) 1 d D . P D 1
H52A H 1.041487 0.885160 0.117116 0.140 Uiso 0.589(11) 1 calc R U P D 1
H52B H 0.943891 0.807298 0.105132 0.140 Uiso 0.589(11) 1 calc R U P D 1
C53A C 0.972(2) 0.8720(12) 0.1919(10) 0.133(7) Uani 0.589(11) 1 d D . P D 1
H53A H 0.899064 0.887036 0.172959 0.160 Uiso 0.589(11) 1 calc R U P D 1
H53B H 1.034725 0.915970 0.221144 0.160 Uiso 0.589(11) 1 calc R U P D 1
C54A C 0.941(2) 0.8104(15) 0.2349(12) 0.201(14) Uani 0.589(11) 1 d D . P D 1
H54A H 0.919415 0.831928 0.273555 0.241 Uiso 0.589(11) 1 calc R U P D 1
H54B H 0.870673 0.769504 0.207017 0.241 Uiso 0.589(11) 1 calc R U P D 1
C59A C 1.2192(9) 1.0001(6) 0.5114(5) 0.070(2) Uani 0.693(13) 1 d D . P E 1
H59A H 1.165075 1.020690 0.532178 0.084 Uiso 0.693(13) 1 calc R U P E 1
C60A C 1.1525(11) 0.9756(6) 0.4374(5) 0.098(4) Uani 0.693(13) 1 d D . P E 1
H60A H 1.073801 0.939355 0.430918 0.118 Uiso 0.693(13) 1 calc R U P E 1
H60B H 1.199453 0.951554 0.414385 0.118 Uiso 0.693(13) 1 calc R U P E 1
C61A C 1.1325(14) 1.0431(9) 0.4066(7) 0.118(5) Uani 0.693(13) 1 d D . P E 1
H61A H 1.097212 1.026899 0.357591 0.141 Uiso 0.693(13) 1 calc R U P E 1
H61B H 1.073804 1.061304 0.424231 0.141 Uiso 0.693(13) 1 calc R U P E 1
C62A C 1.2425(14) 1.1034(8) 0.4209(7) 0.115(4) Uani 0.693(13) 1 d D . P E 1
H62A H 1.221840 1.145616 0.403148 0.138 Uiso 0.693(13) 1 calc R U P E 1
H62B H 1.296010 1.087558 0.397159 0.138 Uiso 0.693(13) 1 calc R U P E 1
C63A C 1.3087(15) 1.1282(7) 0.4934(7) 0.119(5) Uani 0.693(13) 1 d D . P E 1
H63A H 1.260607 1.151163 0.516416 0.143 Uiso 0.693(13) 1 calc R U P E 1
H63B H 1.385756 1.165761 0.499274 0.143 Uiso 0.693(13) 1 calc R U P E 1
C64A C 1.3342(12) 1.0634(7) 0.5254(7) 0.084(4) Uani 0.693(13) 1 d D . P E 1
H64A H 1.392767 1.045464 0.507465 0.100 Uiso 0.693(13) 1 calc R U P E 1
H64B H 1.370372 1.080638 0.574300 0.100 Uiso 0.693(13) 1 calc R U P E 1
C1B C 0.1882(15) -0.1115(10) -0.1036(9) 0.063(4) Uiso 0.362(12) 1 d D . P B 2
H1B H 0.244205 -0.070499 -0.066531 0.076 Uiso 0.362(12) 1 calc R U P B 2
C2B C 0.2544(19) -0.1678(11) -0.1125(10) 0.072(5) Uiso 0.362(12) 1 d D . P B 2
H2BA H 0.330665 -0.143645 -0.121026 0.086 Uiso 0.362(12) 1 calc R U P B 2
H2BB H 0.205140 -0.206463 -0.152321 0.086 Uiso 0.362(12) 1 calc R U P B 2
C3B C 0.284(4) -0.205(3) -0.050(2) 0.089(13) Uiso 0.362(12) 1 d D . P B 2
H3BA H 0.316634 -0.246390 -0.061307 0.107 Uiso 0.362(12) 1 calc R U P B 2
H3BB H 0.345630 -0.169051 -0.012194 0.107 Uiso 0.362(12) 1 calc R U P B 2
C4B C 0.172(3) -0.2345(17) -0.0298(16) 0.091(9) Uiso 0.362(12) 1 d D . P B 2
H4BA H 0.116431 -0.276551 -0.064889 0.109 Uiso 0.362(12) 1 calc R U P B 2
H4BB H 0.194854 -0.253018 0.012027 0.109 Uiso 0.362(12) 1 calc R U P B 2
C5B C 0.109(2) -0.1775(12) -0.0191(11) 0.088(6) Uiso 0.362(12) 1 d D . P B 2
H5BA H 0.160446 -0.138658 0.020115 0.106 Uiso 0.362(12) 1 calc R U P B 2
H5BB H 0.033294 -0.200633 -0.009710 0.106 Uiso 0.362(12) 1 calc R U P B 2
C6B C 0.081(2) -0.1423(12) -0.0819(11) 0.076(6) Uiso 0.362(12) 1 d D . P B 2
H6BA H 0.020118 -0.180024 -0.119173 0.092 Uiso 0.362(12) 1 calc R U P B 2
H6BB H 0.044889 -0.102383 -0.071870 0.092 Uiso 0.362(12) 1 calc R U P B 2
C17B C 0.5557(17) 0.2677(9) -0.2608(8) 0.066(4) Uiso 0.378(10) 1 d D . P C 2
H17B H 0.625494 0.258368 -0.274430 0.079 Uiso 0.378(10) 1 calc R U P C 2
C18B C 0.451(2) 0.2394(13) -0.3188(11) 0.105(7) Uiso 0.378(10) 1 d D . P C 2
H18C H 0.378529 0.238584 -0.304691 0.127 Uiso 0.378(10) 1 calc R U P C 2
H18D H 0.445424 0.187970 -0.337155 0.127 Uiso 0.378(10) 1 calc R U P C 2
C19B C 0.453(2) 0.2838(13) -0.3737(12) 0.105(7) Uiso 0.378(10) 1 d D . P C 2
H19C H 0.372613 0.267927 -0.407160 0.127 Uiso 0.378(10) 1 calc R U P C 2
H19D H 0.511573 0.273678 -0.396488 0.127 Uiso 0.378(10) 1 calc R U P C 2
C20B C 0.487(3) 0.3663(15) -0.3463(14) 0.110(10) Uiso 0.378(10) 1 d D . P C 2
H20C H 0.504600 0.393167 -0.381454 0.132 Uiso 0.378(10) 1 calc R U P C 2
H20D H 0.417086 0.378047 -0.335766 0.132 Uiso 0.378(10) 1 calc R U P C 2
C21B C 0.593(3) 0.3932(16) -0.2853(13) 0.111(9) Uiso 0.378(10) 1 d D . P C 2
H21C H 0.600041 0.444998 -0.267242 0.133 Uiso 0.378(10) 1 calc R U P C 2
H21D H 0.665648 0.393171 -0.298869 0.133 Uiso 0.378(10) 1 calc R U P C 2
C22B C 0.5920(18) 0.3513(10) -0.2297(9) 0.080(5) Uiso 0.378(10) 1 d D . P C 2
H22C H 0.533605 0.361348 -0.206736 0.096 Uiso 0.378(10) 1 calc R U P C 2
H22D H 0.672692 0.366471 -0.196536 0.096 Uiso 0.378(10) 1 calc R U P C 2
C28B C 0.859(3) 0.5125(17) -0.0209(16) 0.098(9) Uiso 0.269(9) 1 d D . P A 2
H28C H 0.929188 0.529672 0.019700 0.118 Uiso 0.269(9) 1 calc R U P A 2
H28D H 0.861294 0.465148 -0.044696 0.118 Uiso 0.269(9) 1 calc R U P A 2
C29B C 0.868(3) 0.5686(16) -0.0658(16) 0.092(8) Uiso 0.269(9) 1 d D . P A 2
H29C H 0.953336 0.588093 -0.065021 0.110 Uiso 0.269(9) 1 calc R U P A 2
H29D H 0.820323 0.544653 -0.112406 0.110 Uiso 0.269(9) 1 calc R U P A 2
C30B C 0.823(3) 0.631(2) -0.042(3) 0.109(12) Uiso 0.269(9) 1 d D . P A 2
H30C H 0.875693 0.657283 0.002911 0.131 Uiso 0.269(9) 1 calc R U P A 2
H30D H 0.828426 0.666645 -0.072709 0.131 Uiso 0.269(9) 1 calc R U P A 2
C31B C 0.701(3) 0.606(2) -0.0408(19) 0.124(12) Uiso 0.269(9) 1 d D . P A 2
H31C H 0.648440 0.576377 -0.085005 0.149 Uiso 0.269(9) 1 calc R U P A 2
H31D H 0.671313 0.647907 -0.029313 0.149 Uiso 0.269(9) 1 calc R U P A 2
C32B C 0.700(2) 0.5568(14) 0.0136(12) 0.076(7) Uiso 0.269(9) 1 d D . P A 2
H32C H 0.750102 0.587330 0.057864 0.091 Uiso 0.269(9) 1 calc R U P A 2
H32D H 0.617236 0.537557 0.015494 0.091 Uiso 0.269(9) 1 calc R U P A 2
C49B C 0.9746(17) 0.7771(9) 0.2453(8) 0.062(4) Uiso 0.411(11) 1 d D . P D 2
H49B H 0.889459 0.778930 0.233088 0.074 Uiso 0.411(11) 1 calc R U P D 2
C50B C 0.997(2) 0.7450(12) 0.1843(10) 0.102(6) Uiso 0.411(11) 1 d D . P D 2
H50C H 0.940000 0.695005 0.166006 0.122 Uiso 0.411(11) 1 calc R U P D 2
H50D H 1.079471 0.740569 0.195403 0.122 Uiso 0.411(11) 1 calc R U P D 2
C51B C 0.980(2) 0.7931(13) 0.1317(13) 0.114(9) Uiso 0.411(11) 1 d D . P D 2
H51C H 0.898098 0.798361 0.120359 0.137 Uiso 0.411(11) 1 calc R U P D 2
H51D H 0.993957 0.770956 0.090465 0.137 Uiso 0.411(11) 1 calc R U P D 2
C52B C 1.079(2) 0.8727(12) 0.1648(12) 0.100(7) Uiso 0.411(11) 1 d D . P D 2
H52C H 1.161263 0.867181 0.178764 0.120 Uiso 0.411(11) 1 calc R U P D 2
H52D H 1.076533 0.906046 0.132515 0.120 Uiso 0.411(11) 1 calc R U P D 2
C53B C 1.0467(19) 0.9014(11) 0.2225(10) 0.085(5) Uiso 0.411(11) 1 d D . P D 2
H53C H 0.963275 0.904403 0.207432 0.102 Uiso 0.411(11) 1 calc R U P D 2
H53D H 1.100288 0.951858 0.242616 0.102 Uiso 0.411(11) 1 calc R U P D 2
C54B C 1.0554(14) 0.8548(7) 0.2750(7) 0.061(4) Uiso 0.411(11) 1 d D . P D 2
H54C H 1.031128 0.876173 0.312594 0.073 Uiso 0.411(11) 1 calc R U P D 2
H54D H 1.139663 0.853984 0.292530 0.073 Uiso 0.411(11) 1 calc R U P D 2
C59B C 1.2382(18) 0.9788(12) 0.4874(12) 0.060(6) Uiso 0.307(13) 1 d D . P E 2
H59B H 1.231984 0.948277 0.443904 0.072 Uiso 0.307(13) 1 calc R U P E 2
C60B C 1.1184(19) 1.0006(12) 0.4817(12) 0.078(7) Uiso 0.307(13) 1 d D . P E 2
H60C H 1.048808 0.955796 0.464846 0.093 Uiso 0.307(13) 1 calc R U P E 2
H60D H 1.118920 1.023442 0.526523 0.093 Uiso 0.307(13) 1 calc R U P E 2
C61B C 1.105(3) 1.0553(16) 0.4339(15) 0.089(9) Uiso 0.307(13) 1 d D . P E 2
H61C H 1.094674 1.030557 0.387947 0.107 Uiso 0.307(13) 1 calc R U P E 2
H61D H 1.031744 1.070706 0.433610 0.107 Uiso 0.307(13) 1 calc R U P E 2
C62B C 1.208(2) 1.1193(15) 0.4545(17) 0.091(8) Uiso 0.307(13) 1 d D . P E 2
H62C H 1.214991 1.145586 0.499310 0.109 Uiso 0.307(13) 1 calc R U P E 2
H62D H 1.197274 1.152970 0.422925 0.109 Uiso 0.307(13) 1 calc R U P E 2
C63B C 1.327(2) 1.0986(13) 0.4568(14) 0.076(6) Uiso 0.307(13) 1 d D . P E 2
H63C H 1.396932 1.143276 0.473660 0.091 Uiso 0.307(13) 1 calc R U P E 2
H63D H 1.324557 1.076323 0.411351 0.091 Uiso 0.307(13) 1 calc R U P E 2
C64B C 1.339(3) 1.0424(16) 0.5043(16) 0.090(11) Uiso 0.307(13) 1 d D . P E 2
H64C H 1.411555 1.026454 0.503552 0.108 Uiso 0.307(13) 1 calc R U P E 2
H64D H 1.352466 1.067725 0.550516 0.108 Uiso 0.307(13) 1 calc R U P E 2
loop_
_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
Cu2 I1 Cu1 60.57(2) . . ?
Cu3 I1 Cu1 58.19(2) . . ?
Cu3 I1 Cu2 63.65(2) . . ?
Cu2 I2 Cu1 61.00(2) . . ?
Cu2 I2 Cu4 60.94(2) . . ?
Cu4 I2 Cu1 62.14(2) . . ?
Cu1 I3 Cu3 60.17(2) . . ?
Cu1 I3 Cu4 62.31(2) . . ?
Cu3 I3 Cu4 60.83(2) . . ?
Cu2 I4 Cu3 62.57(2) . . ?
Cu4 I4 Cu2 61.22(2) . . ?
Cu4 I4 Cu3 61.13(2) . . ?
Cu5 I5 Cu6 63.91(2) . . ?
Cu5 I5 Cu7 59.48(2) . . ?
Cu6 I5 Cu7 61.83(2) . . ?
Cu6 I6 Cu5 62.67(2) . . ?
Cu8 I6 Cu5 61.08(2) . . ?
Cu8 I6 Cu6 60.97(2) . . ?
Cu5 I7 Cu8 60.33(2) . . ?
Cu7 I7 Cu5 61.26(2) . . ?
Cu7 I7 Cu8 61.52(2) . . ?
Cu6 I8 Cu7 62.49(2) . . ?
Cu6 I8 Cu8 60.66(2) . . ?
Cu7 I8 Cu8 62.35(2) . . ?
I1 Cu1 I2 111.39(3) . . ?
I1 Cu1 Cu2 59.28(2) . . ?
I1 Cu1 Cu4 106.93(3) . . ?
I2 Cu1 Cu4 58.02(2) . . ?
I3 Cu1 I1 114.79(3) . . ?
I3 Cu1 I2 111.81(3) . . ?
I3 Cu1 Cu2 112.17(3) . . ?
I3 Cu1 Cu3 60.49(2) . . ?
I3 Cu1 Cu4 62.28(2) . . ?
Cu2 Cu1 I2 57.91(2) . . ?
Cu2 Cu1 Cu4 58.52(2) . . ?
Cu3 Cu1 I1 59.91(2) . . ?
Cu3 Cu1 I2 110.37(3) . . ?
Cu3 Cu1 Cu2 63.78(3) . . ?
Cu3 Cu1 Cu4 60.92(3) . . ?
S1 Cu1 I1 107.49(5) . . ?
S1 Cu1 I2 96.30(5) . . ?
S1 Cu1 I3 113.53(5) . . ?
S1 Cu1 Cu2 133.39(5) . . ?
S1 Cu1 Cu3 153.07(5) . . ?
S1 Cu1 Cu4 142.89(5) . . ?
I1 Cu2 Cu1 60.15(2) . . ?
I1 Cu2 Cu3 57.69(2) . . ?
I1 Cu2 Cu4 110.38(3) . . ?
I2 Cu2 I1 115.00(3) . . ?
I2 Cu2 I4 113.21(3) . . ?
I2 Cu2 Cu1 61.09(2) . . ?
I2 Cu2 Cu3 106.80(3) . . ?
I2 Cu2 Cu4 60.18(2) . . ?
I4 Cu2 I1 108.85(3) . . ?
I4 Cu2 Cu1 107.81(3) . . ?
I4 Cu2 Cu3 60.38(2) . . ?
I4 Cu2 Cu4 58.58(2) . . ?
Cu1 Cu2 Cu3 56.21(3) . . ?
Cu4 Cu2 Cu1 61.92(3) . . ?
Cu4 Cu2 Cu3 59.57(3) . . ?
S8 Cu2 I1 100.58(4) 1_444 . ?
S8 Cu2 I2 104.06(5) 1_444 . ?
S8 Cu2 I4 114.54(5) 1_444 . ?
S8 Cu2 Cu1 137.41(5) 1_444 . ?
S8 Cu2 Cu3 147.78(5) 1_444 . ?
S8 Cu2 Cu4 148.88(5) 1_444 . ?
I1 Cu3 I4 106.86(3) . . ?
I1 Cu3 Cu2 58.65(2) . . ?
I1 Cu3 Cu4 109.76(3) . . ?
I3 Cu3 I1 115.55(3) . . ?
I3 Cu3 I4 114.29(3) . . ?
I3 Cu3 Cu2 108.24(3) . . ?
I3 Cu3 Cu4 62.56(2) . . ?
I4 Cu3 Cu2 57.06(2) . . ?
Cu1 Cu3 I1 61.90(2) . . ?
Cu1 Cu3 I3 59.34(2) . . ?
Cu1 Cu3 I4 108.22(3) . . ?
Cu1 Cu3 Cu2 60.02(3) . . ?
Cu1 Cu3 Cu4 62.67(3) . . ?
Cu4 Cu3 I4 56.91(2) . . ?
Cu4 Cu3 Cu2 57.91(2) . . ?
S2 Cu3 I1 112.34(5) 1_655 . ?
S2 Cu3 I3 108.56(5) 1_655 . ?
S2 Cu3 I4 97.95(5) 1_655 . ?
S2 Cu3 Cu1 153.78(5) 1_655 . ?
S2 Cu3 Cu2 141.79(5) 1_655 . ?
S2 Cu3 Cu4 135.88(5) 1_655 . ?
I2 Cu4 I3 107.50(3) . . ?
I2 Cu4 Cu1 59.85(2) . . ?
I2 Cu4 Cu2 58.87(2) . . ?
I2 Cu4 Cu3 108.09(3) . . ?
I3 Cu4 Cu1 55.41(2) . . ?
I4 Cu4 I2 113.49(3) . . ?
I4 Cu4 I3 113.46(3) . . ?
I4 Cu4 Cu1 107.22(3) . . ?
I4 Cu4 Cu2 60.20(2) . . ?
I4 Cu4 Cu3 61.95(2) . . ?
Cu2 Cu4 I3 107.19(3) . . ?
Cu2 Cu4 Cu1 59.56(3) . . ?
Cu2 Cu4 Cu3 62.52(3) . . ?
Cu3 Cu4 I3 56.61(2) . . ?
Cu3 Cu4 Cu1 56.41(3) . . ?
S3 Cu4 I2 109.90(5) . . ?
S3 Cu4 I3 94.26(4) . . ?
S3 Cu4 I4 116.43(6) . . ?
S3 Cu4 Cu1 134.54(6) . . ?
S3 Cu4 Cu2 157.85(5) . . ?
S3 Cu4 Cu3 137.72(5) . . ?
I5 Cu5 I6 107.74(3) . . ?
I5 Cu5 Cu6 58.12(2) . . ?
I5 Cu5 Cu8 108.13(3) . . ?
I6 Cu5 Cu6 57.31(2) . . ?
I7 Cu5 I5 113.69(3) . . ?
I7 Cu5 I6 114.71(3) . . ?
I7 Cu5 Cu6 108.99(3) . . ?
I7 Cu5 Cu7 59.20(2) . . ?
I7 Cu5 Cu8 63.49(2) . . ?
Cu7 Cu5 I5 60.54(2) . . ?
Cu7 Cu5 I6 108.08(3) . . ?
Cu7 Cu5 Cu6 60.17(3) . . ?
Cu7 Cu5 Cu8 62.00(3) . . ?
Cu8 Cu5 I6 56.77(2) . . ?
Cu8 Cu5 Cu6 57.70(2) . . ?
S5 Cu5 I5 110.07(5) . . ?
S5 Cu5 I6 97.77(5) . . ?
S5 Cu5 I7 111.70(5) . . ?
S5 Cu5 Cu6 138.57(5) . . ?
S5 Cu5 Cu7 154.07(5) . . ?
S5 Cu5 Cu8 139.24(6) . . ?
I5 Cu6 I6 109.94(3) . . ?
I5 Cu6 Cu5 57.96(2) . . ?
I5 Cu6 Cu7 59.27(2) . . ?
I5 Cu6 Cu8 109.38(3) . . ?
I6 Cu6 Cu5 60.02(2) . . ?
I6 Cu6 Cu7 107.54(3) . . ?
I6 Cu6 Cu8 58.22(3) . . ?
I8 Cu6 I5 112.21(3) . . ?
I8 Cu6 I6 113.65(3) . . ?
I8 Cu6 Cu5 106.56(3) . . ?
I8 Cu6 Cu7 59.57(2) . . ?
I8 Cu6 Cu8 60.64(3) . . ?
Cu7 Cu6 Cu5 56.81(3) . . ?
Cu8 Cu6 Cu5 59.31(3) . . ?
Cu8 Cu6 Cu7 61.36(3) . . ?
S4 Cu6 I5 102.11(5) . . ?
S4 Cu6 I6 108.18(5) . . ?
S4 Cu6 I8 110.06(5) . . ?
S4 Cu6 Cu5 142.99(5) . . ?
S4 Cu6 Cu7 143.73(6) . . ?
S4 Cu6 Cu8 148.36(5) . . ?
I5 Cu7 Cu6 58.90(2) . . ?
I5 Cu7 Cu8 106.42(3) . . ?
I7 Cu7 I5 113.48(3) . . ?
I7 Cu7 I8 114.04(3) . . ?
I7 Cu7 Cu5 59.53(2) . . ?
I7 Cu7 Cu6 111.59(3) . . ?
I7 Cu7 Cu8 62.97(3) . . ?
I8 Cu7 I5 110.44(3) . . ?
I8 Cu7 Cu6 57.93(2) . . ?
I8 Cu7 Cu8 58.94(3) . . ?
Cu5 Cu7 I5 59.98(2) . . ?
Cu5 Cu7 I8 110.34(3) . . ?
Cu5 Cu7 Cu6 63.02(3) . . ?
Cu5 Cu7 Cu8 60.32(3) . . ?
Cu6 Cu7 Cu8 58.09(3) . . ?
S6 Cu7 I5 112.05(5) 1_655 . ?
S6 Cu7 I7 108.40(5) 1_655 . ?
S6 Cu7 I8 97.33(5) 1_655 . ?
S6 Cu7 Cu5 152.30(6) 1_655 . ?
S6 Cu7 Cu6 138.95(6) 1_655 . ?
S6 Cu7 Cu8 140.22(6) 1_655 . ?
I6 Cu8 I7 112.96(3) . . ?
I6 Cu8 I8 114.22(3) . . ?
I6 Cu8 Cu5 62.14(3) . . ?
I6 Cu8 Cu6 60.81(3) . . ?
I6 Cu8 Cu7 108.94(3) . . ?
I8 Cu8 I7 107.35(3) . . ?
I8 Cu8 Cu5 107.91(3) . . ?
I8 Cu8 Cu6 58.70(3) . . ?
I8 Cu8 Cu7 58.70(3) . . ?
Cu5 Cu8 I7 56.18(2) . . ?
Cu5 Cu8 Cu7 57.69(3) . . ?
Cu6 Cu8 I7 107.40(3) . . ?
Cu6 Cu8 Cu5 62.98(3) . . ?
Cu6 Cu8 Cu7 60.55(3) . . ?
Cu7 Cu8 I7 55.51(2) . . ?
S7 Cu8 I6 116.42(6) . . ?
S7 Cu8 I7 94.03(4) . . ?
S7 Cu8 I8 109.84(5) . . ?
S7 Cu8 Cu5 137.56(5) . . ?
S7 Cu8 Cu6 157.78(5) . . ?
S7 Cu8 Cu7 132.89(6) . . ?
C7 S1 Cu1 100.0(2) . . ?
C7 S1 C1A 93.9(4) . . ?
C1A S1 Cu1 109.7(3) . . ?
C1B S1 Cu1 113.2(5) . . ?
C1B S1 C7 119.5(7) . . ?
C10 S2 Cu3 104.9(2) . 1_455 ?
C10 S2 C11 100.6(3) . . ?
C11 S2 Cu3 115.2(2) . 1_455 ?
C23 S3 Cu4 102.7(2) . . ?
C23 S3 C17A 92.6(4) . . ?
C23 S3 C17B 120.1(6) . . ?
C17A S3 Cu4 117.1(3) . . ?
C17B S3 Cu4 104.0(5) . . ?
C26 S4 Cu6 101.6(2) . . ?
C27 S4 Cu6 110.2(3) . . ?
C27 S4 C26 101.1(4) . . ?
C33 S5 Cu5 114.7(2) . . ?
C39 S5 Cu5 103.7(2) . . ?
C39 S5 C33 101.2(3) . . ?
C42 S6 Cu7 104.3(2) . 1_455 ?
C43 S6 Cu7 110.6(2) . 1_455 ?
C43 S6 C42 106.5(4) . . ?
C55 S7 Cu8 100.3(2) . . ?
C55 S7 C49A 92.7(5) . . ?
C55 S7 C49B 117.1(6) . . ?
C49A S7 Cu8 116.0(4) . . ?
C49B S7 Cu8 107.6(4) . . ?
C58 S8 Cu2 104.0(2) . 1_666 ?
C58 S8 C59A 109.3(5) . . ?
C58 S8 C59B 88.1(7) . . ?
C59A S8 Cu2 106.6(3) . 1_666 ?
S1 C7 H7A 108.8 . . ?
S1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 S1 113.7(4) . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C9 C8 C7 174.3(7) . . ?
C8 C9 C10 173.2(8) . . ?
S2 C10 H10A 109.7 . . ?
S2 C10 H10B 109.7 . . ?
C9 C10 S2 109.9(5) . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
S2 C11 H11 107.9 . . ?
C12 C11 S2 108.6(5) . . ?
C12 C11 H11 107.9 . . ?
C16 C11 S2 112.4(5) . . ?
C16 C11 H11 107.9 . . ?
C16 C11 C12 112.0(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 C13 110.6(7) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 C12 111.3(7) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 112.7(8) . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C14 C15 C16 111.8(8) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C11 C16 C15 108.9(7) . . ?
C11 C16 H16A 109.9 . . ?
C11 C16 H16B 109.9 . . ?
C15 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
S3 C23 H23A 109.1 . . ?
S3 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 S3 112.4(5) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C25 C24 C23 176.1(7) . . ?
C24 C25 C26 177.2(7) . . ?
S4 C26 H26A 108.8 . . ?
S4 C26 H26B 108.8 . . ?
C25 C26 S4 113.6(5) . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
S4 C27 H27 105.3 . . ?
S4 C27 H27A 100.8 . . ?
C28A C27 S4 116.5(7) . . ?
C28A C27 H27 105.3 . . ?
C28A C27 C32A 112.2(8) . . ?
C32A C27 S4 111.2(7) . . ?
C32A C27 H27 105.3 . . ?
C28B C27 S4 104.0(12) . . ?
C28B C27 H27A 100.8 . . ?
C32B C27 S4 125.0(11) . . ?
C32B C27 H27A 100.8 . . ?
C32B C27 C28B 120.5(16) . . ?
S5 C33 H33 107.7 . . ?
C34 C33 S5 108.5(4) . . ?
C34 C33 H33 107.7 . . ?
C38 C33 S5 112.8(4) . . ?
C38 C33 H33 107.7 . . ?
C38 C33 C34 112.1(6) . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C33 C34 C35 110.1(6) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 C34 110.8(7) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C35 C36 C37 112.0(8) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C36 C37 H37A 109.6 . . ?
C36 C37 H37B 109.6 . . ?
C36 C37 C38 110.2(8) . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
C33 C38 C37 109.2(6) . . ?
C33 C38 H38A 109.8 . . ?
C33 C38 H38B 109.8 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
S5 C39 H39A 109.6 . . ?
S5 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 S5 110.5(5) . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C41 C40 C39 174.9(9) . . ?
C40 C41 C42 175.8(9) . . ?
S6 C42 H42A 109.2 . . ?
S6 C42 H42B 109.2 . . ?
C41 C42 S6 112.0(5) . . ?
C41 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
S6 C43 H43 106.0 . . ?
C44 C43 S6 112.1(6) . . ?
C44 C43 H43 106.0 . . ?
C48 C43 S6 114.5(5) . . ?
C48 C43 H43 106.0 . . ?
C48 C43 C44 111.4(7) . . ?
C43 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
C43 C44 C45 109.8(8) . . ?
H44A C44 H44B 108.2 . . ?
C45 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
C44 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 C44 111.6(8) . . ?
C46 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C45 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 C45 111.8(7) . . ?
C47 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C46 C47 H47A 109.8 . . ?
C46 C47 H47B 109.8 . . ?
C46 C47 C48 109.2(8) . . ?
H47A C47 H47B 108.3 . . ?
C48 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
C43 C48 C47 112.2(6) . . ?
C43 C48 H48A 109.2 . . ?
C43 C48 H48B 109.2 . . ?
C47 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
S7 C55 H55A 108.8 . . ?
S7 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 S7 113.7(5) . . ?
C56 C55 H55A 108.8 . . ?
C56 C55 H55B 108.8 . . ?
C57 C56 C55 176.5(7) . . ?
C56 C57 C58 176.9(7) . . ?
S8 C58 H58A 109.0 . . ?
S8 C58 H58B 109.0 . . ?
C57 C58 S8 113.0(5) . . ?
C57 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
S1 C1A H1A 108.9 . . ?
C2A C1A S1 108.3(6) . . ?
C2A C1A H1A 108.9 . . ?
C6A C1A S1 110.2(8) . . ?
C6A C1A H1A 108.9 . . ?
C6A C1A C2A 111.7(8) . . ?
C1A C2A H2AA 109.6 . . ?
C1A C2A H2AB 109.6 . . ?
H2AA C2A H2AB 108.1 . . ?
C3A C2A C1A 110.3(12) . . ?
C3A C2A H2AA 109.6 . . ?
C3A C2A H2AB 109.6 . . ?
C2A C3A H3AA 109.2 . . ?
C2A C3A H3AB 109.2 . . ?
C2A C3A C4A 111.9(15) . . ?
H3AA C3A H3AB 107.9 . . ?
C4A C3A H3AA 109.2 . . ?
C4A C3A H3AB 109.2 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 108.1 . . ?
C5A C4A C3A 110.6(13) . . ?
C5A C4A H4AA 109.5 . . ?
C5A C4A H4AB 109.5 . . ?
C4A C5A H5AA 109.0 . . ?
C4A C5A H5AB 109.0 . . ?
C4A C5A C6A 112.9(10) . . ?
H5AA C5A H5AB 107.8 . . ?
C6A C5A H5AA 109.0 . . ?
C6A C5A H5AB 109.0 . . ?
C1A C6A C5A 111.2(11) . . ?
C1A C6A H6AA 109.4 . . ?
C1A C6A H6AB 109.4 . . ?
C5A C6A H6AA 109.4 . . ?
C5A C6A H6AB 109.4 . . ?
H6AA C6A H6AB 108.0 . . ?
S3 C17A H17A 108.1 . . ?
C18A C17A S3 115.2(6) . . ?
C18A C17A H17A 108.1 . . ?
C22A C17A S3 106.3(8) . . ?
C22A C17A H17A 108.1 . . ?
C22A C17A C18A 110.7(9) . . ?
C17A C18A H18A 109.4 . . ?
C17A C18A H18B 109.4 . . ?
H18A C18A H18B 108.0 . . ?
C19A C18A C17A 111.3(8) . . ?
C19A C18A H18A 109.4 . . ?
C19A C18A H18B 109.4 . . ?
C18A C19A H19A 109.3 . . ?
C18A C19A H19B 109.3 . . ?
H19A C19A H19B 108.0 . . ?
C20A C19A C18A 111.6(11) . . ?
C20A C19A H19A 109.3 . . ?
C20A C19A H19B 109.3 . . ?
C19A C20A H20A 109.0 . . ?
C19A C20A H20B 109.0 . . ?
H20A C20A H20B 107.8 . . ?
C21A C20A C19A 112.9(12) . . ?
C21A C20A H20A 109.0 . . ?
C21A C20A H20B 109.0 . . ?
C20A C21A H21A 110.0 . . ?
C20A C21A H21B 110.0 . . ?
C20A C21A C22A 108.6(11) . . ?
H21A C21A H21B 108.3 . . ?
C22A C21A H21A 110.0 . . ?
C22A C21A H21B 110.0 . . ?
C17A C22A C21A 113.0(10) . . ?
C17A C22A H22A 109.0 . . ?
C17A C22A H22B 109.0 . . ?
C21A C22A H22A 109.0 . . ?
C21A C22A H22B 109.0 . . ?
H22A C22A H22B 107.8 . . ?
C27 C28A H28A 109.0 . . ?
C27 C28A H28B 109.0 . . ?
C27 C28A C29A 112.9(10) . . ?
H28A C28A H28B 107.8 . . ?
C29A C28A H28A 109.0 . . ?
C29A C28A H28B 109.0 . . ?
C28A C29A H29A 108.3 . . ?
C28A C29A H29B 108.3 . . ?
H29A C29A H29B 107.4 . . ?
C30A C29A C28A 116.0(12) . . ?
C30A C29A H29A 108.3 . . ?
C30A C29A H29B 108.3 . . ?
C29A C30A H30A 108.8 . . ?
C29A C30A H30B 108.8 . . ?
C29A C30A C31A 113.7(11) . . ?
H30A C30A H30B 107.7 . . ?
C31A C30A H30A 108.8 . . ?
C31A C30A H30B 108.8 . . ?
C30A C31A H31A 109.8 . . ?
C30A C31A H31B 109.8 . . ?
H31A C31A H31B 108.2 . . ?
C32A C31A C30A 109.5(13) . . ?
C32A C31A H31A 109.8 . . ?
C32A C31A H31B 109.8 . . ?
C27 C32A H32A 109.3 . . ?
C27 C32A H32B 109.3 . . ?
C31A C32A C27 111.7(12) . . ?
C31A C32A H32A 109.3 . . ?
C31A C32A H32B 109.3 . . ?
H32A C32A H32B 107.9 . . ?
S7 C49A H49A 107.8 . . ?
C50A C49A S7 118.3(8) . . ?
C50A C49A H49A 107.8 . . ?
C50A C49A C54A 110.8(12) . . ?
C54A C49A S7 104.0(10) . . ?
C54A C49A H49A 107.8 . . ?
C49A C50A H50A 109.3 . . ?
C49A C50A H50B 109.3 . . ?
C49A C50A C51A 111.4(10) . . ?
H50A C50A H50B 108.0 . . ?
C51A C50A H50A 109.3 . . ?
C51A C50A H50B 109.3 . . ?
C50A C51A H51A 109.3 . . ?
C50A C51A H51B 109.3 . . ?
H51A C51A H51B 107.9 . . ?
C52A C51A C50A 111.8(13) . . ?
C52A C51A H51A 109.3 . . ?
C52A C51A H51B 109.3 . . ?
C51A C52A H52A 108.5 . . ?
C51A C52A H52B 108.5 . . ?
H52A C52A H52B 107.5 . . ?
C53A C52A C51A 115.0(12) . . ?
C53A C52A H52A 108.5 . . ?
C53A C52A H52B 108.5 . . ?
C52A C53A H53A 109.6 . . ?
C52A C53A H53B 109.6 . . ?
C52A C53A C54A 110.4(15) . . ?
H53A C53A H53B 108.1 . . ?
C54A C53A H53A 109.6 . . ?
C54A C53A H53B 109.6 . . ?
C49A C54A C53A 111.7(14) . . ?
C49A C54A H54A 109.3 . . ?
C49A C54A H54B 109.3 . . ?
C53A C54A H54A 109.3 . . ?
C53A C54A H54B 109.3 . . ?
H54A C54A H54B 107.9 . . ?
S8 C59A H59A 105.8 . . ?
C60A C59A S8 112.4(8) . . ?
C60A C59A H59A 105.8 . . ?
C60A C59A C64A 112.2(9) . . ?
C64A C59A S8 113.8(7) . . ?
C64A C59A H59A 105.8 . . ?
C59A C60A H60A 109.6 . . ?
C59A C60A H60B 109.6 . . ?
C59A C60A C61A 110.2(10) . . ?
H60A C60A H60B 108.1 . . ?
C61A C60A H60A 109.6 . . ?
C61A C60A H60B 109.6 . . ?
C60A C61A H61A 108.9 . . ?
C60A C61A H61B 108.9 . . ?
H61A C61A H61B 107.7 . . ?
C62A C61A C60A 113.5(11) . . ?
C62A C61A H61A 108.9 . . ?
C62A C61A H61B 108.9 . . ?
C61A C62A H62A 108.9 . . ?
C61A C62A H62B 108.9 . . ?
C61A C62A C63A 113.5(12) . . ?
H62A C62A H62B 107.7 . . ?
C63A C62A H62A 108.9 . . ?
C63A C62A H62B 108.9 . . ?
C62A C63A H63A 109.3 . . ?
C62A C63A H63B 109.3 . . ?
C62A C63A C64A 111.4(12) . . ?
H63A C63A H63B 108.0 . . ?
C64A C63A H63A 109.3 . . ?
C64A C63A H63B 109.3 . . ?
C59A C64A C63A 111.4(11) . . ?
C59A C64A H64A 109.3 . . ?
C59A C64A H64B 109.3 . . ?
C63A C64A H64A 109.3 . . ?
C63A C64A H64B 109.3 . . ?
H64A C64A H64B 108.0 . . ?
S1 C1B H1B 106.8 . . ?
C2B C1B S1 110.7(13) . . ?
C2B C1B H1B 106.8 . . ?
C6B C1B S1 114.1(13) . . ?
C6B C1B H1B 106.8 . . ?
C6B C1B C2B 111.2(16) . . ?
C1B C2B H2BA 108.9 . . ?
C1B C2B H2BB 108.9 . . ?
C1B C2B C3B 114(2) . . ?
H2BA C2B H2BB 107.7 . . ?
C3B C2B H2BA 108.9 . . ?
C3B C2B H2BB 108.9 . . ?
C2B C3B H3BA 109.5 . . ?
C2B C3B H3BB 109.5 . . ?
H3BA C3B H3BB 108.1 . . ?
C4B C3B C2B 111(3) . . ?
C4B C3B H3BA 109.5 . . ?
C4B C3B H3BB 109.5 . . ?
C3B C4B H4BA 109.0 . . ?
C3B C4B H4BB 109.0 . . ?
H4BA C4B H4BB 107.8 . . ?
C5B C4B C3B 113(3) . . ?
C5B C4B H4BA 109.0 . . ?
C5B C4B H4BB 109.0 . . ?
C4B C5B H5BA 109.4 . . ?
C4B C5B H5BB 109.4 . . ?
C4B C5B C6B 111(2) . . ?
H5BA C5B H5BB 108.0 . . ?
C6B C5B H5BA 109.4 . . ?
C6B C5B H5BB 109.4 . . ?
C1B C6B C5B 113.6(18) . . ?
C1B C6B H6BA 108.9 . . ?
C1B C6B H6BB 108.9 . . ?
C5B C6B H6BA 108.9 . . ?
C5B C6B H6BB 108.9 . . ?
H6BA C6B H6BB 107.7 . . ?
S3 C17B H17B 107.1 . . ?
C18B C17B S3 112.7(15) . . ?
C18B C17B H17B 107.1 . . ?
C18B C17B C22B 117.3(16) . . ?
C22B C17B S3 105.0(12) . . ?
C22B C17B H17B 107.1 . . ?
C17B C18B H18C 108.8 . . ?
C17B C18B H18D 108.8 . . ?
C17B C18B C19B 114(2) . . ?
H18C C18B H18D 107.7 . . ?
C19B C18B H18C 108.8 . . ?
C19B C18B H18D 108.8 . . ?
C18B C19B H19C 109.2 . . ?
C18B C19B H19D 109.2 . . ?
C18B C19B C20B 112(2) . . ?
H19C C19B H19D 107.9 . . ?
C20B C19B H19C 109.2 . . ?
C20B C19B H19D 109.2 . . ?
C19B C20B H20C 108.8 . . ?
C19B C20B H20D 108.8 . . ?
H20C C20B H20D 107.7 . . ?
C21B C20B C19B 114(3) . . ?
C21B C20B H20C 108.8 . . ?
C21B C20B H20D 108.8 . . ?
C20B C21B H21C 108.0 . . ?
C20B C21B H21D 108.0 . . ?
C20B C21B C22B 117(2) . . ?
H21C C21B H21D 107.3 . . ?
C22B C21B H21C 108.0 . . ?
C22B C21B H21D 108.0 . . ?
C17B C22B H22C 110.1 . . ?
C17B C22B H22D 110.1 . . ?
C21B C22B C17B 107.9(17) . . ?
C21B C22B H22C 110.1 . . ?
C21B C22B H22D 110.1 . . ?
H22C C22B H22D 108.4 . . ?
C27 C28B H28C 109.1 . . ?
C27 C28B H28D 109.1 . . ?
H28C C28B H28D 107.9 . . ?
C29B C28B C27 112(2) . . ?
C29B C28B H28C 109.1 . . ?
C29B C28B H28D 109.1 . . ?
C28B C29B H29C 109.6 . . ?
C28B C29B H29D 109.6 . . ?
H29C C29B H29D 108.1 . . ?
C30B C29B C28B 110(3) . . ?
C30B C29B H29C 109.6 . . ?
C30B C29B H29D 109.6 . . ?
C29B C30B H30C 109.2 . . ?
C29B C30B H30D 109.2 . . ?
H30C C30B H30D 107.9 . . ?
C31B C30B C29B 112(3) . . ?
C31B C30B H30C 109.2 . . ?
C31B C30B H30D 109.2 . . ?
C30B C31B H31C 110.3 . . ?
C30B C31B H31D 110.3 . . ?
C30B C31B C32B 107(3) . . ?
H31C C31B H31D 108.5 . . ?
C32B C31B H31C 110.3 . . ?
C32B C31B H31D 110.3 . . ?
C27 C32B C31B 111(2) . . ?
C27 C32B H32C 109.4 . . ?
C27 C32B H32D 109.4 . . ?
C31B C32B H32C 109.4 . . ?
C31B C32B H32D 109.4 . . ?
H32C C32B H32D 108.0 . . ?
S7 C49B H49B 107.9 . . ?
C50B C49B S7 112.2(14) . . ?
C50B C49B H49B 107.9 . . ?
C50B C49B C54B 112.6(14) . . ?
C54B C49B S7 108.3(11) . . ?
C54B C49B H49B 107.9 . . ?
C49B C50B H50C 109.5 . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B C51B 110.6(19) . . ?
H50C C50B H50D 108.1 . . ?
C51B C50B H50C 109.5 . . ?
C51B C50B H50D 109.5 . . ?
C50B C51B H51C 110.5 . . ?
C50B C51B H51D 110.5 . . ?
C50B C51B C52B 106.2(19) . . ?
H51C C51B H51D 108.7 . . ?
C52B C51B H51C 110.5 . . ?
C52B C51B H51D 110.5 . . ?
C51B C52B H52C 110.6 . . ?
C51B C52B H52D 110.6 . . ?
H52C C52B H52D 108.8 . . ?
C53B C52B C51B 105.5(19) . . ?
C53B C52B H52C 110.6 . . ?
C53B C52B H52D 110.6 . . ?
C52B C53B H53C 109.0 . . ?
C52B C53B H53D 109.0 . . ?
C52B C53B C54B 113.0(18) . . ?
H53C C53B H53D 107.8 . . ?
C54B C53B H53C 109.0 . . ?
C54B C53B H53D 109.0 . . ?
C49B C54B H54C 109.7 . . ?
C49B C54B H54D 109.7 . . ?
C53B C54B C49B 109.9(13) . . ?
C53B C54B H54C 109.7 . . ?
C53B C54B H54D 109.7 . . ?
H54C C54B H54D 108.2 . . ?
S8 C59B H59B 109.5 . . ?
C60B C59B S8 103.2(14) . . ?
C60B C59B H59B 109.5 . . ?
C64B C59B S8 113.6(18) . . ?
C64B C59B H59B 109.5 . . ?
C64B C59B C60B 111(2) . . ?
C59B C60B H60C 109.4 . . ?
C59B C60B H60D 109.4 . . ?
H60C C60B H60D 108.0 . . ?
C61B C60B C59B 111.1(19) . . ?
C61B C60B H60C 109.4 . . ?
C61B C60B H60D 109.4 . . ?
C60B C61B H61C 109.4 . . ?
C60B C61B H61D 109.4 . . ?
H61C C61B H61D 108.0 . . ?
C62B C61B C60B 111(2) . . ?
C62B C61B H61C 109.4 . . ?
C62B C61B H61D 109.4 . . ?
C61B C62B H62C 109.2 . . ?
C61B C62B H62D 109.2 . . ?
C61B C62B C63B 112(2) . . ?
H62C C62B H62D 107.9 . . ?
C63B C62B H62C 109.2 . . ?
C63B C62B H62D 109.2 . . ?
C62B C63B H63C 110.0 . . ?
C62B C63B H63D 110.0 . . ?
C62B C63B C64B 108(2) . . ?
H63C C63B H63D 108.4 . . ?
C64B C63B H63C 110.0 . . ?
C64B C63B H63D 110.0 . . ?
C59B C64B C63B 114(3) . . ?
C59B C64B H64C 108.7 . . ?
C59B C64B H64D 108.7 . . ?
C63B C64B H64C 108.7 . . ?
C63B C64B H64D 108.7 . . ?
H64C C64B H64D 107.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.7214(8) . ?
I1 Cu2 2.6972(8) . ?
I1 Cu3 2.6694(8) . ?
I2 Cu1 2.7350(8) . ?
I2 Cu2 2.6469(8) . ?
I2 Cu4 2.6828(9) . ?
I3 Cu1 2.5997(8) . ?
I3 Cu3 2.6301(9) . ?
I3 Cu4 2.7957(8) . ?
I4 Cu2 2.6760(8) . ?
I4 Cu3 2.7720(8) . ?
I4 Cu4 2.6317(9) . ?
I5 Cu5 2.6819(8) . ?
I5 Cu6 2.6867(8) . ?
I5 Cu7 2.6970(8) . ?
I6 Cu5 2.7704(8) . ?
I6 Cu6 2.6919(9) . ?
I6 Cu8 2.6213(9) . ?
I7 Cu5 2.6229(8) . ?
I7 Cu7 2.6141(9) . ?
I7 Cu8 2.8250(8) . ?
I8 Cu6 2.6426(9) . ?
I8 Cu7 2.6890(9) . ?
I8 Cu8 2.6957(10) . ?
Cu1 Cu2 2.7326(10) . ?
Cu1 Cu3 2.6218(10) . ?
Cu1 Cu4 2.7962(10) . ?
Cu1 S1 2.2912(15) . ?
Cu2 Cu3 2.8302(10) . ?
Cu2 Cu4 2.7029(10) . ?
Cu2 S8 2.3087(15) 1_444 ?
Cu3 Cu4 2.7507(11) . ?
Cu3 S2 2.2863(16) 1_655 ?
Cu4 S3 2.3019(16) . ?
Cu5 Cu6 2.8416(10) . ?
Cu5 Cu7 2.6683(11) . ?
Cu5 Cu8 2.7429(10) . ?
Cu5 S5 2.2928(17) . ?
Cu6 Cu7 2.7660(10) . ?
Cu6 Cu8 2.6962(10) . ?
Cu6 S4 2.3114(15) . ?
Cu7 Cu8 2.7876(11) . ?
Cu7 S6 2.2967(18) 1_655 ?
Cu8 S7 2.2997(16) . ?
S1 C7 1.811(6) . ?
S1 C1A 1.902(9) . ?
S1 C1B 1.748(16) . ?
S2 C10 1.809(7) . ?
S2 C11 1.820(6) . ?
S3 C23 1.828(8) . ?
S3 C17A 1.845(9) . ?
S3 C17B 1.911(18) . ?
S4 C26 1.812(7) . ?
S4 C27 1.809(7) . ?
S5 C33 1.815(6) . ?
S5 C39 1.810(7) . ?
S6 C42 1.825(7) . ?
S6 C43 1.803(8) . ?
S7 C55 1.806(8) . ?
S7 C49A 1.833(10) . ?
S7 C49B 1.921(17) . ?
S8 C58 1.801(7) . ?
S8 C59A 1.844(9) . ?
S8 C59B 1.83(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C8 1.452(8) . ?
C8 C9 1.175(8) . ?
C9 C10 1.456(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11 0.9900 . ?
C11 C12 1.513(9) . ?
C11 C16 1.510(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 C13 1.521(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 C14 1.501(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 C15 1.471(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 C16 1.558(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 C24 1.457(8) . ?
C24 C25 1.167(8) . ?
C25 C26 1.465(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 H27 0.9900 . ?
C27 H27A 0.9900 . ?
C27 C28A 1.436(11) . ?
C27 C32A 1.513(14) . ?
C27 C28B 1.51(3) . ?
C27 C32B 1.34(2) . ?
C33 H33 0.9900 . ?
C33 C34 1.497(9) . ?
C33 C38 1.485(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 C35 1.537(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 C36 1.466(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 C37 1.492(14) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 C38 1.553(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 C40 1.466(9) . ?
C40 C41 1.184(9) . ?
C41 C42 1.454(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 H43 0.9900 . ?
C43 C44 1.497(10) . ?
C43 C48 1.478(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 C45 1.545(13) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 C46 1.495(13) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 C47 1.492(12) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 C48 1.551(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 C56 1.467(8) . ?
C56 C57 1.172(8) . ?
C57 C58 1.467(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C1A H1A 0.9900 . ?
C1A C2A 1.529(13) . ?
C1A C6A 1.521(13) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A C3A 1.50(2) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A C4A 1.52(2) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A C5A 1.51(2) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A C6A 1.522(17) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C17A H17A 0.9900 . ?
C17A C18A 1.527(12) . ?
C17A C22A 1.498(14) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A C19A 1.518(13) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A C20A 1.505(18) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A C21A 1.497(19) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A C22A 1.564(16) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A C29A 1.475(15) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A C30A 1.402(17) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A C31A 1.516(16) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A C32A 1.503(19) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C49A H49A 0.9900 . ?
C49A C50A 1.475(14) . ?
C49A C54A 1.484(19) . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A C51A 1.532(15) . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A C52A 1.52(2) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A C53A 1.41(2) . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A C54A 1.59(2) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C59A H59A 0.9900 . ?
C59A C60A 1.501(14) . ?
C59A C64A 1.514(14) . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A C61A 1.541(16) . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A C62A 1.444(18) . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A C63A 1.474(18) . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A C64A 1.525(15) . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C1B H1B 0.9900 . ?
C1B C2B 1.50(2) . ?
C1B C6B 1.48(2) . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B C3B 1.57(4) . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B C4B 1.49(4) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B C5B 1.49(3) . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B C6B 1.54(3) . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C17B H17B 0.9900 . ?
C17B C18B 1.43(2) . ?
C17B C22B 1.54(2) . ?
C18B H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B C19B 1.51(3) . ?
C19B H19C 0.9800 . ?
C19B H19D 0.9800 . ?
C19B C20B 1.51(3) . ?
C20B H20C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B C21B 1.47(3) . ?
C21B H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B C22B 1.49(3) . ?
C22B H22C 0.9800 . ?
C22B H22D 0.9800 . ?
C28B H28C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B C29B 1.51(3) . ?
C29B H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B C30B 1.50(4) . ?
C30B H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B C31B 1.43(4) . ?
C31B H31C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B C32B 1.55(3) . ?
C32B H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C49B H49B 0.9900 . ?
C49B C50B 1.46(2) . ?
C49B C54B 1.498(19) . ?
C50B H50C 0.9800 . ?
C50B H50D 0.9800 . ?
C50B C51B 1.52(3) . ?
C51B H51C 0.9800 . ?
C51B H51D 0.9800 . ?
C51B C52B 1.61(3) . ?
C52B H52C 0.9800 . ?
C52B H52D 0.9800 . ?
C52B C53B 1.44(2) . ?
C53B H53C 0.9800 . ?
C53B H53D 0.9800 . ?
C53B C54B 1.49(2) . ?
C54B H54C 0.9800 . ?
C54B H54D 0.9800 . ?
C59B H59B 0.9900 . ?
C59B C60B 1.56(3) . ?
C59B C64B 1.41(3) . ?
C60B H60C 0.9800 . ?
C60B H60D 0.9800 . ?
C60B C61B 1.53(3) . ?
C61B H61C 0.9800 . ?
C61B H61D 0.9800 . ?
C61B C62B 1.43(3) . ?
C62B H62C 0.9800 . ?
C62B H62D 0.9800 . ?
C62B C63B 1.55(4) . ?
C63B H63C 0.9800 . ?
C63B H63D 0.9800 . ?
C63B C64B 1.55(3) . ?
C64B H64C 0.9800 . ?
C64B H64D 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C7 C8 -156.1(5) . . . . ?
Cu1 S1 C1B C2B -50.0(16) . . . . ?
Cu1 S1 C1B C6B -176.4(12) . . . . ?
Cu2 S8 C58 C57 159.3(5) 1_666 . . . ?
Cu2 S8 C59A C60A 177.0(8) 1_666 . . . ?
Cu2 S8 C59A C64A 47.9(10) 1_666 . . . ?
Cu2 S8 C59B C60B -97.3(14) 1_666 . . . ?
Cu2 S8 C59B C64B 23(2) 1_666 . . . ?
Cu3 S2 C10 C9 161.0(5) 1_455 . . . ?
Cu3 S2 C11 C12 -89.6(5) 1_455 . . . ?
Cu3 S2 C11 C16 34.9(6) 1_455 . . . ?
Cu4 S3 C23 C24 150.1(5) . . . . ?
Cu4 S3 C17A C18A 29.2(9) . . . . ?
Cu4 S3 C17A C22A -93.9(8) . . . . ?
Cu5 S5 C33 C34 84.7(5) . . . . ?
Cu5 S5 C33 C38 -40.2(6) . . . . ?
Cu5 S5 C39 C40 -172.1(5) . . . . ?
Cu6 S4 C26 C25 -164.8(5) . . . . ?
Cu6 S4 C27 C28A 176.5(8) . . . . ?
Cu6 S4 C27 C32A 46.2(10) . . . . ?
Cu6 S4 C27 C28B 101.2(14) . . . . ?
Cu6 S4 C27 C32B -43.2(16) . . . . ?
Cu7 S6 C42 C41 139.4(5) 1_455 . . . ?
Cu7 S6 C43 C44 173.8(5) 1_455 . . . ?
Cu7 S6 C43 C48 45.7(6) 1_455 . . . ?
Cu8 S7 C55 C56 -158.5(5) . . . . ?
Cu8 S7 C49A C50A -31.1(13) . . . . ?
Cu8 S7 C49A C54A 92.3(14) . . . . ?
S1 C1A C2A C3A 177.1(10) . . . . ?
S1 C1A C6A C5A -173.4(9) . . . . ?
S1 C1B C2B C3B -179(2) . . . . ?
S1 C1B C6B C5B 178.6(14) . . . . ?
S2 C11 C12 C13 -178.4(6) . . . . ?
S2 C11 C16 C15 -178.7(7) . . . . ?
S3 C17A C18A C19A -174.7(8) . . . . ?
S3 C17A C22A C21A -179.2(10) . . . . ?
S3 C17B C18B C19B 172.6(17) . . . . ?
S3 C17B C22B C21B -174.5(16) . . . . ?
S4 C27 C28A C29A -179.7(10) . . . . ?
S4 C27 C32A C31A -173.5(12) . . . . ?
S4 C27 C28B C29B 176(2) . . . . ?
S4 C27 C32B C31B -175.1(17) . . . . ?
S5 C33 C34 C35 177.8(5) . . . . ?
S5 C33 C38 C37 -179.9(7) . . . . ?
S6 C43 C44 C45 174.6(6) . . . . ?
S6 C43 C48 C47 -174.5(6) . . . . ?
S7 C49A C50A C51A 176.3(11) . . . . ?
S7 C49A C54A C53A 174.9(16) . . . . ?
S7 C49B C50B C51B -179.7(15) . . . . ?
S7 C49B C54B C53B 177.4(12) . . . . ?
S8 C59A C60A C61A 178.2(10) . . . . ?
S8 C59A C64A C63A -177.2(10) . . . . ?
S8 C59B C60B C61B 174.8(17) . . . . ?
S8 C59B C64B C63B -169.5(18) . . . . ?
C7 S1 C1B C2B 67.4(15) . . . . ?
C7 S1 C1B C6B -59.0(15) . . . . ?
C10 S2 C11 C12 158.2(5) . . . . ?
C10 S2 C11 C16 -77.3(6) . . . . ?
C11 S2 C10 C9 -79.1(6) . . . . ?
C11 C12 C13 C14 -54.4(11) . . . . ?
C12 C11 C16 C15 -56.1(9) . . . . ?
C12 C13 C14 C15 54.8(13) . . . . ?
C13 C14 C15 C16 -55.3(13) . . . . ?
C14 C15 C16 C11 55.2(11) . . . . ?
C16 C11 C12 C13 56.9(8) . . . . ?
C23 S3 C17A C18A -76.4(8) . . . . ?
C23 S3 C17A C22A 160.5(8) . . . . ?
C26 S4 C27 C28A -76.7(9) . . . . ?
C26 S4 C27 C32A 153.1(10) . . . . ?
C26 S4 C27 C28B -151.9(14) . . . . ?
C26 S4 C27 C32B 63.7(16) . . . . ?
C27 S4 C26 C25 81.7(6) . . . . ?
C27 C28A C29A C30A 49(2) . . . . ?
C27 C28B C29B C30B 39(4) . . . . ?
C33 S5 C39 C40 68.8(6) . . . . ?
C33 C34 C35 C36 55.7(10) . . . . ?
C34 C33 C38 C37 57.2(10) . . . . ?
C34 C35 C36 C37 -57.1(12) . . . . ?
C35 C36 C37 C38 57.5(12) . . . . ?
C36 C37 C38 C33 -56.4(12) . . . . ?
C38 C33 C34 C35 -57.0(8) . . . . ?
C39 S5 C33 C34 -164.5(5) . . . . ?
C39 S5 C33 C38 70.7(6) . . . . ?
C42 S6 C43 C44 61.0(7) . . . . ?
C42 S6 C43 C48 -67.1(6) . . . . ?
C43 S6 C42 C41 -103.5(6) . . . . ?
C43 C44 C45 C46 55.5(11) . . . . ?
C44 C43 C48 C47 57.0(10) . . . . ?
C44 C45 C46 C47 -56.8(13) . . . . ?
C45 C46 C47 C48 55.5(11) . . . . ?
C46 C47 C48 C43 -56.0(9) . . . . ?
C48 C43 C44 C45 -55.6(10) . . . . ?
C55 S7 C49A C50A 71.8(11) . . . . ?
C55 S7 C49A C54A -164.8(14) . . . . ?
C58 S8 C59A C60A 65.1(9) . . . . ?
C58 S8 C59A C64A -63.9(10) . . . . ?
C58 S8 C59B C60B 157.4(15) . . . . ?
C58 S8 C59B C64B -82(2) . . . . ?
C1A S1 C7 C8 93.1(6) . . . . ?
C1A C2A C3A C4A -57.2(18) . . . . ?
C2A C1A C6A C5A -52.9(14) . . . . ?
C2A C3A C4A C5A 56(2) . . . . ?
C3A C4A C5A C6A -54(2) . . . . ?
C4A C5A C6A C1A 52.5(17) . . . . ?
C6A C1A C2A C3A 55.6(14) . . . . ?
C17A S3 C23 C24 -91.4(6) . . . . ?
C17A C18A C19A C20A 54.5(15) . . . . ?
C18A C17A C22A C21A 54.9(15) . . . . ?
C18A C19A C20A C21A -56.7(18) . . . . ?
C19A C20A C21A C22A 55.1(18) . . . . ?
C20A C21A C22A C17A -55.0(17) . . . . ?
C22A C17A C18A C19A -53.9(14) . . . . ?
C28A C27 C32A C31A 54.0(19) . . . . ?
C28A C29A C30A C31A -50(3) . . . . ?
C29A C30A C31A C32A 51(3) . . . . ?
C30A C31A C32A C27 -53(2) . . . . ?
C32A C27 C28A C29A -49.9(17) . . . . ?
C49A S7 C55 C56 84.4(6) . . . . ?
C49A C50A C51A C52A -51.8(19) . . . . ?
C50A C49A C54A C53A -57(2) . . . . ?
C50A C51A C52A C53A 51(3) . . . . ?
C51A C52A C53A C54A -51(3) . . . . ?
C52A C53A C54A C49A 54(3) . . . . ?
C54A C49A C50A C51A 56.4(19) . . . . ?
C59A S8 C58 C57 -87.1(6) . . . . ?
C59A C60A C61A C62A 52.2(18) . . . . ?
C60A C59A C64A C63A 53.6(16) . . . . ?
C60A C61A C62A C63A -54(2) . . . . ?
C61A C62A C63A C64A 54(2) . . . . ?
C62A C63A C64A C59A -53(2) . . . . ?
C64A C59A C60A C61A -51.9(15) . . . . ?
C1B S1 C7 C8 79.9(8) . . . . ?
C1B C2B C3B C4B 51(4) . . . . ?
C2B C1B C6B C5B 52(2) . . . . ?
C2B C3B C4B C5B -53(4) . . . . ?
C3B C4B C5B C6B 54(3) . . . . ?
C4B C5B C6B C1B -54(3) . . . . ?
C6B C1B C2B C3B -51(3) . . . . ?
C17B S3 C23 C24 -95.3(7) . . . . ?
C17B C18B C19B C20B -47(3) . . . . ?
C18B C17B C22B C21B -48(3) . . . . ?
C18B C19B C20B C21B 46(4) . . . . ?
C19B C20B C21B C22B -49(4) . . . . ?
C20B C21B C22B C17B 47(3) . . . . ?
C22B C17B C18B C19B 50(3) . . . . ?
C28B C27 C32B C31B 46(3) . . . . ?
C28B C29B C30B C31B -58(5) . . . . ?
C29B C30B C31B C32B 65(5) . . . . ?
C30B C31B C32B C27 -58(4) . . . . ?
C32B C27 C28B C29B -38(3) . . . . ?
C49B S7 C55 C56 85.4(7) . . . . ?
C49B C50B C51B C52B 61(3) . . . . ?
C50B C49B C54B C53B 53(2) . . . . ?
C50B C51B C52B C53B -63(3) . . . . ?
C51B C52B C53B C54B 63(2) . . . . ?
C52B C53B C54B C49B -58(2) . . . . ?
C54B C49B C50B C51B -57(2) . . . . ?
C59B S8 C58 C57 -79.2(8) . . . . ?
C59B C60B C61B C62B -55(3) . . . . ?
C60B C59B C64B C63B -54(3) . . . . ?
C60B C61B C62B C63B 58(3) . . . . ?
C61B C62B C63B C64B -56(3) . . . . ?
C62B C63B C64B C59B 55(3) . . . . ?
C64B C59B C60B C61B 53(3) . . . . ?
