#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:19:20 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292943 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/86/7248631.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_7248631
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                97.4108(10)
_cell_angle_beta                 104.6354(10)
_cell_angle_gamma                103.1049(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7999(4)
_cell_length_b                   18.7275(5)
_cell_length_c                   20.7647(6)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.436
_cell_measurement_theta_min      2.304
_cell_volume                     4238.8(2)
_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    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(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  0.0282
_diffrn_reflns_av_unetI/netI     0.0090
_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       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            509188
_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         2.155
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    5.112
_exptl_absorpt_correction_T_max  0.5644
_exptl_absorpt_correction_T_min  0.4844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0590 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.8583.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.079
_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         1.797
_refine_diff_density_min         -1.811
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         19468
_refine_ls_number_restraints     736
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0118P)²+14.4080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0604
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17884
_reflns_number_total             19468
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00173g2.cif
_cod_data_source_block           CP1_150K
_cod_depositor_comments
'Adding full bibliography for 7248612--7248631.cif.'
_cod_database_code               7248631
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C64B-C59B = C64A-C59A = C64A-C63A = C64B-C63B = C63A-C62A = C63B-C62B = C62A-
 C61A = C62B-C61B = C61B-C60B = C61A-C60A = C60A-C59A = C60B-C59B = C54B-C49B =
 C54A-C49A = C54A-C53A = C54B-C53B = C53A-C52A = C53B-C52B = C52A-C51A = C52B-
 C51B = C51B-C50B = C50B-C49B = C50A-C49A = C51A-C50A = C28B-C27 = C32A-C27 =
 C32B-C27 = C28A-C27 = C29A-C28A = C29B-C28B = C30A-C29A = C30B-C29B = C31A-
 C30A = C31B-C30B = C32B-C31B = C32A-C31A = C22B-C17B = C22A-C17A = C18A-C17A =
 C18B-C17B = C19B-C18B = C20A-C19A = C20B-C19B = C21A-C20A = C21B-C20B = C22B-
 C21B = C6A-C1A = C6A-C5A = C5A-C4A = C6B-C5B = C6B-C1B = C2A-C1A = C2B-C1B =
 C3B-C2B = C3A-C2A = C4A-C3A = C4B-C3B = C5B-C4B
 1.5 with sigma of 0.05
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=
 Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(C6B)=Sof(H6BA)=
 Sof(H6BB)=1-FVAR(1)
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=
 Sof(H6AB)=FVAR(1)
 Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18C)=Sof(H18D)=Sof(C19B)=Sof(H19C)=
 Sof(H19D)=Sof(C20B)=Sof(H20C)=Sof(H20D)=Sof(C21B)=Sof(H21C)=Sof(H21D)=
 Sof(C22B)=Sof(H22C)=Sof(H22D)=1-FVAR(2)
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=Sof(H19A)=
 Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=Sof(H21B)=
 Sof(C22A)=Sof(H22A)=Sof(H22B)=FVAR(2)
 Sof(H27A)=Sof(C28B)=Sof(H28C)=Sof(H28D)=Sof(C29B)=Sof(H29C)=Sof(H29D)=
 Sof(C30B)=Sof(H30C)=Sof(H30D)=Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(C32B)=
 Sof(H32C)=Sof(H32D)=1-FVAR(3)
 Sof(H27)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(C29A)=Sof(H29A)=Sof(H29B)=
 Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=
 Sof(H32A)=Sof(H32B)=FVAR(3)
 Sof(C59B)=Sof(H59B)=Sof(C60B)=Sof(H60C)=Sof(H60D)=Sof(C61B)=Sof(H61C)=
 Sof(H61D)=Sof(C62B)=Sof(H62C)=Sof(H62D)=Sof(C63B)=Sof(H63C)=Sof(H63D)=
 Sof(C64B)=Sof(H64C)=Sof(H64D)=1-FVAR(4)
 Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(C61A)=Sof(H61A)=
 Sof(H61B)=Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(C63A)=Sof(H63A)=Sof(H63B)=
 Sof(C64A)=Sof(H64A)=Sof(H64B)=FVAR(4)
 Sof(C49B)=Sof(H49B)=Sof(C50B)=Sof(H50C)=Sof(H50D)=Sof(C51B)=Sof(H51C)=
 Sof(H51D)=Sof(C52B)=Sof(H52C)=Sof(H52D)=Sof(C53B)=Sof(H53C)=Sof(H53D)=
 Sof(C54B)=Sof(H54C)=Sof(H54D)=1-FVAR(5)
 Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50A)=Sof(H50B)=Sof(C51A)=Sof(H51A)=
 Sof(H51B)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(C53A)=Sof(H53A)=Sof(H53B)=
 Sof(C54A)=Sof(H54A)=Sof(H54B)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C27(H27), C27(H27A), C33(H33), C43(H43), C1A(H1A), C17A(H17A),
 C49A(H49A), C59A(H59A), C1B(H1B), C17B(H17B), C49B(H49B), C59B(H59B)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C23(H23A,H23B), C26(H26A,H26B), C34(H34A,H34B),
  C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,
 H39B), C42(H42A,H42B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
 C47(H47A,H47B), C48(H48A,H48B), C55(H55A,H55B), C58(H58A,H58B), C2A(H2AA,H2AB),
  C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C18A(H18A,
 H18B), C19A(H19A,H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,H22B),
 C28A(H28A,H28B), C29A(H29A,H29B), C30A(H30A,H30B), C31A(H31A,H31B), C32A(H32A,
 H32B), C50A(H50A,H50B), C51A(H51A,H51B), C52A(H52A,H52B), C53A(H53A,H53B),
 C54A(H54A,H54B), C60A(H60A,H60B), C61A(H61A,H61B), C62A(H62A,H62B), C63A(H63A,
 H63B), C64A(H64A,H64B), C2B(H2BA,H2BB), C3B(H3BA,H3BB), C4B(H4BA,H4BB),
 C5B(H5BA,H5BB), C6B(H6BA,H6BB), C18B(H18C,H18D), C19B(H19C,H19D), C20B(H20C,
 H20D), C21B(H21C,H21D), C22B(H22C,H22D), C28B(H28C,H28D), C29B(H29C,H29D),
 C30B(H30C,H30D), C31B(H31C,H31D), C32B(H32C,H32D), C50B(H50C,H50D), C51B(H51C,
 H51D), C52B(H52C,H52D), C53B(H53C,H53D), C54B(H54C,H54D), C60B(H60C,H60D),
 C61B(H61C,H61D), C62B(H62C,H62D), C63B(H63C,H63D), C64B(H64C,H64D)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2019/3
_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   0.473
_shelx_estimated_absorpt_t_max   0.673
_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 0.35096(2) -0.15499(2) -0.28612(2) 0.03373(5) Uani 1 1 d . . . . .
I2 I 0.22895(2) 0.05692(2) -0.29245(2) 0.03870(6) Uani 1 1 d . . . . .
I3 I 0.51716(2) 0.04377(2) -0.11484(2) 0.03986(6) Uani 1 1 d . . . . .
I4 I 0.58599(2) 0.04356(2) -0.32060(2) 0.03995(6) Uani 1 1 d . . . . .
I5 I 0.75955(2) 0.35225(2) 0.21295(2) 0.03455(5) Uani 1 1 d . . . . .
I6 I 0.67095(3) 0.56382(2) 0.18307(2) 0.04699(7) Uani 1 1 d . . . . .
I7 I 0.91970(2) 0.54699(2) 0.38472(2) 0.03938(6) Uani 1 1 d . . . . .
I8 I 1.04710(3) 0.54345(2) 0.20018(2) 0.05167(8) Uani 1 1 d . . . . .
Cu1 Cu 0.32379(4) -0.03204(3) -0.21206(2) 0.03725(10) Uani 1 1 d . . . . .
Cu2 Cu 0.35519(4) -0.02944(3) -0.33627(2) 0.03751(10) Uani 1 1 d . . . . .
Cu3 Cu 0.53740(4) -0.03601(3) -0.22285(2) 0.03968(10) Uani 1 1 d . . . . .
Cu4 Cu 0.47100(5) 0.09224(3) -0.23870(3) 0.04157(11) Uani 1 1 d . . . . .
Cu5 Cu 0.73394(4) 0.47820(3) 0.27802(2) 0.03692(10) Uani 1 1 d . . . . .
Cu6 Cu 0.81255(5) 0.47482(3) 0.16066(2) 0.04275(11) Uani 1 1 d . . . . .
Cu7 Cu 0.95500(4) 0.46556(3) 0.28342(3) 0.04133(11) Uani 1 1 d . . . . .
Cu8 Cu 0.89550(5) 0.59571(3) 0.26027(2) 0.04375(11) Uani 1 1 d . . . . .
S1 S 0.15563(8) -0.07389(6) -0.17722(5) 0.0384(2) Uani 1 1 d . . . . .
S2 S -0.28303(8) -0.06734(6) -0.19384(5) 0.03693(19) Uani 1 1 d . . . . .
S3 S 0.54073(10) 0.21677(6) -0.18677(5) 0.0487(3) Uani 1 1 d . . . . .
S4 S 0.74722(10) 0.42503(6) 0.04588(5) 0.0443(2) Uani 1 1 d . . . . .
S5 S 0.55567(9) 0.45241(5) 0.30645(5) 0.03798(19) Uani 1 1 d . . . . .
S6 S 0.12121(9) 0.42350(6) 0.32650(6) 0.0464(2) Uani 1 1 d . . . . .
S7 S 0.98228(11) 0.71938(5) 0.31121(5) 0.0442(2) Uani 1 1 d . . . . .
S8 S 1.23974(9) 0.92130(6) 0.55283(5) 0.0419(2) Uani 1 1 d . . . . .
C7 C 0.0529(4) -0.1312(3) -0.2573(2) 0.0511(11) Uani 1 1 d . . . . .
H7A H 0.066348 -0.105990 -0.294839 0.061 Uiso 1 1 calc R U . . .
H7B H 0.072402 -0.179772 -0.264478 0.061 Uiso 1 1 calc R U . . .
C8 C -0.0747(4) -0.1449(2) -0.2597(2) 0.0462(9) Uani 1 1 d . . . . .
C9 C -0.1771(4) -0.1496(2) -0.2620(2) 0.0440(9) Uani 1 1 d . . . . .
C10 C -0.2988(4) -0.1447(3) -0.2612(2) 0.0455(9) Uani 1 1 d . . . . .
H10A H -0.345311 -0.192051 -0.253059 0.055 Uiso 1 1 calc R U . . .
H10B H -0.343308 -0.136233 -0.305570 0.055 Uiso 1 1 calc R U . . .
C11 C -0.2586(4) -0.1120(2) -0.1203(2) 0.0426(9) Uani 1 1 d . . . . .
H11 H -0.203021 -0.144173 -0.125284 0.051 Uiso 1 1 calc R U . . .
C12 C -0.1946(4) -0.0518(3) -0.0570(2) 0.0570(12) Uani 1 1 d . . . . .
H12A H -0.246093 -0.017634 -0.052138 0.068 Uiso 1 1 calc R U . . .
H12B H -0.116929 -0.022210 -0.061352 0.068 Uiso 1 1 calc R U . . .
C13 C -0.1695(5) -0.0868(4) 0.0059(3) 0.0811(18) Uani 1 1 d . . . . .
H13A H -0.109579 -0.115802 0.003685 0.097 Uiso 1 1 calc R U . . .
H13B H -0.134147 -0.046773 0.047058 0.097 Uiso 1 1 calc R U . . .
C14 C -0.2859(6) -0.1381(5) 0.0106(3) 0.098(2) Uani 1 1 d . . . . .
H14A H -0.266047 -0.162547 0.049927 0.118 Uiso 1 1 calc R U . . .
H14B H -0.341290 -0.107663 0.018706 0.118 Uiso 1 1 calc R U . . .
C15 C -0.3499(6) -0.1970(4) -0.0522(4) 0.091(2) Uani 1 1 d . . . . .
H15A H -0.427172 -0.226776 -0.047572 0.109 Uiso 1 1 calc R U . . .
H15B H -0.298558 -0.231158 -0.057657 0.109 Uiso 1 1 calc R U . . .
C16 C -0.3767(4) -0.1620(3) -0.1154(3) 0.0556(11) Uani 1 1 d . . . . .
H16A H -0.413743 -0.201972 -0.156604 0.067 Uiso 1 1 calc R U . . .
H16B H -0.435022 -0.132055 -0.112473 0.067 Uiso 1 1 calc R U . . .
C23 C 0.4275(4) 0.2278(3) -0.1427(2) 0.0567(12) Uani 1 1 d . . . . .
H23A H 0.359328 0.240325 -0.173801 0.068 Uiso 1 1 calc R U . . .
H23B H 0.394502 0.179938 -0.130043 0.068 Uiso 1 1 calc R U . . .
C24 C 0.4795(4) 0.2863(2) -0.0820(2) 0.0496(10) Uani 1 1 d . . . . .
C25 C 0.5261(4) 0.3309(2) -0.0316(2) 0.0513(11) Uani 1 1 d . . . . .
C26 C 0.5862(5) 0.3832(3) 0.0331(2) 0.0608(13) Uani 1 1 d . . . . .
H26A H 0.577039 0.356550 0.070463 0.073 Uiso 1 1 calc R U . . .
H26B H 0.544848 0.423520 0.035487 0.073 Uiso 1 1 calc R U . . .
C27 C 0.7398(5) 0.4991(3) -0.0022(2) 0.0569(12) Uani 1 1 d D . . . .
H27 H 0.671550 0.519017 0.005646 0.068 Uiso 0.755(6) 1 calc R U P A 1
H27A H 0.676040 0.473082 -0.045873 0.068 Uiso 0.245(6) 1 calc R U P A 2
C33 C 0.5631(4) 0.4081(2) 0.38017(19) 0.0383(8) Uani 1 1 d . . . . .
H33 H 0.478067 0.381716 0.378021 0.046 Uiso 1 1 calc R U . . .
C34 C 0.6139(4) 0.4684(2) 0.4438(2) 0.0469(9) Uani 1 1 d . . . . .
H34A H 0.562984 0.503910 0.442073 0.056 Uiso 1 1 calc R U . . .
H34B H 0.697444 0.496580 0.446680 0.056 Uiso 1 1 calc R U . . .
C35 C 0.6161(5) 0.4336(3) 0.5063(2) 0.0541(11) Uani 1 1 d . . . . .
H35A H 0.652528 0.473389 0.547636 0.065 Uiso 1 1 calc R U . . .
H35B H 0.531633 0.409383 0.505258 0.065 Uiso 1 1 calc R U . . .
C36 C 0.6876(5) 0.3767(3) 0.5096(3) 0.0703(15) Uani 1 1 d . . . . .
H36A H 0.683661 0.353499 0.549463 0.084 Uiso 1 1 calc R U . . .
H36B H 0.773887 0.401729 0.515216 0.084 Uiso 1 1 calc R U . . .
C37 C 0.6386(7) 0.3171(3) 0.4462(3) 0.0775(17) Uani 1 1 d . . . . .
H37A H 0.555233 0.288444 0.443286 0.093 Uiso 1 1 calc R U . . .
H37B H 0.690176 0.281996 0.448459 0.093 Uiso 1 1 calc R U . . .
C38 C 0.6356(5) 0.3511(3) 0.3823(3) 0.0602(13) Uani 1 1 d . . . . .
H38A H 0.719675 0.375256 0.382749 0.072 Uiso 1 1 calc R U . . .
H38B H 0.598280 0.310945 0.341275 0.072 Uiso 1 1 calc R U . . .
C39 C 0.4570(4) 0.3740(3) 0.2396(2) 0.0495(10) Uani 1 1 d . . . . .
H39A H 0.456806 0.386400 0.194695 0.059 Uiso 1 1 calc R U . . .
H39B H 0.488327 0.329450 0.243483 0.059 Uiso 1 1 calc R U . . .
C40 C 0.3334(4) 0.3572(3) 0.2451(2) 0.0481(10) Uani 1 1 d . . . . .
C41 C 0.2345(4) 0.3501(3) 0.2520(2) 0.0497(10) Uani 1 1 d . . . . .
C42 C 0.1137(4) 0.3476(3) 0.2590(2) 0.0535(11) Uani 1 1 d . . . . .
H42A H 0.078451 0.298947 0.269685 0.064 Uiso 1 1 calc R U . . .
H42B H 0.059929 0.352135 0.215542 0.064 Uiso 1 1 calc R U . . .
C43 C 0.1023(4) 0.3775(2) 0.3964(2) 0.0463(9) Uani 1 1 d . . . . .
H43 H 0.111390 0.417959 0.435365 0.056 Uiso 1 1 calc R U . . .
C44 C 0.2034(4) 0.3400(3) 0.4197(3) 0.0618(13) Uani 1 1 d . . . . .
H44A H 0.198874 0.299694 0.382477 0.074 Uiso 1 1 calc R U . . .
H44B H 0.283510 0.377168 0.430776 0.074 Uiso 1 1 calc R U . . .
C45 C 0.1914(5) 0.3075(3) 0.4817(3) 0.0747(16) Uani 1 1 d . . . . .
H45A H 0.204348 0.348624 0.520145 0.090 Uiso 1 1 calc R U . . .
H45B H 0.255005 0.281125 0.494642 0.090 Uiso 1 1 calc R U . . .
C46 C 0.0662(5) 0.2531(3) 0.4680(3) 0.0786(17) Uani 1 1 d . . . . .
H46A H 0.056543 0.209428 0.432661 0.094 Uiso 1 1 calc R U . . .
H46B H 0.059932 0.234757 0.509956 0.094 Uiso 1 1 calc R U . . .
C47 C -0.0348(5) 0.2898(3) 0.4447(3) 0.0602(12) Uani 1 1 d . . . . .
H47A H -0.031278 0.329583 0.482132 0.072 Uiso 1 1 calc R U . . .
H47B H -0.114493 0.252250 0.433127 0.072 Uiso 1 1 calc R U . . .
C48 C -0.0231(4) 0.3238(2) 0.3827(2) 0.0470(9) Uani 1 1 d . . . . .
H48A H -0.037201 0.283229 0.343567 0.056 Uiso 1 1 calc R U . . .
H48B H -0.086068 0.350851 0.370738 0.056 Uiso 1 1 calc R U . . .
C55 C 1.1377(4) 0.7171(3) 0.3459(2) 0.0573(12) Uani 1 1 d . . . . .
H55A H 1.137057 0.668399 0.359805 0.069 Uiso 1 1 calc R U . . .
H55B H 1.178144 0.719797 0.309620 0.069 Uiso 1 1 calc R U . . .
C56 C 1.2101(4) 0.7768(2) 0.4041(2) 0.0472(10) Uani 1 1 d . . . . .
C57 C 1.2692(4) 0.8233(2) 0.4531(2) 0.0486(10) Uani 1 1 d . . . . .
C58 C 1.3372(4) 0.8799(3) 0.5142(2) 0.0571(12) Uani 1 1 d . . . . .
H58A H 1.394832 0.919741 0.502452 0.068 Uiso 1 1 calc R U . . .
H58B H 1.385254 0.856690 0.547497 0.068 Uiso 1 1 calc R U . . .
C1A C 0.1713(5) -0.1538(3) -0.1335(3) 0.0362(12) Uani 0.731(8) 1 d D . P B 1
H1A H 0.169379 -0.197545 -0.167312 0.043 Uiso 0.731(8) 1 calc R U P B 1
C2A C 0.2925(5) -0.1311(3) -0.0786(3) 0.0400(13) Uani 0.731(8) 1 d D . P B 1
H2AA H 0.297596 -0.085682 -0.046566 0.048 Uiso 0.731(8) 1 calc R U P B 1
H2AB H 0.359555 -0.119331 -0.099400 0.048 Uiso 0.731(8) 1 calc R U P B 1
C3A C 0.3059(14) -0.1952(9) -0.0398(7) 0.048(2) Uani 0.731(8) 1 d D . P B 1
H3AA H 0.304682 -0.239821 -0.071486 0.057 Uiso 0.731(8) 1 calc R U P B 1
H3AB H 0.384937 -0.179789 -0.003906 0.057 Uiso 0.731(8) 1 calc R U P B 1
C4A C 0.2037(7) -0.2147(4) -0.0080(4) 0.0551(19) Uani 0.731(8) 1 d D . P B 1
H4AA H 0.208009 -0.171088 0.025957 0.066 Uiso 0.731(8) 1 calc R U P B 1
H4AB H 0.212365 -0.256655 0.015644 0.066 Uiso 0.731(8) 1 calc R U P B 1
C5A C 0.0803(6) -0.2369(4) -0.0628(4) 0.063(2) Uani 0.731(8) 1 d D . P B 1
H5AA H 0.073216 -0.283439 -0.093958 0.075 Uiso 0.731(8) 1 calc R U P B 1
H5AB H 0.014322 -0.247054 -0.041025 0.075 Uiso 0.731(8) 1 calc R U P B 1
C6A C 0.0645(6) -0.1755(5) -0.1038(4) 0.0529(17) Uani 0.731(8) 1 d D . P B 1
H6AA H 0.060295 -0.131043 -0.074072 0.064 Uiso 0.731(8) 1 calc R U P B 1
H6AB H -0.012635 -0.193651 -0.141110 0.064 Uiso 0.731(8) 1 calc R U P B 1
C17A C 0.5079(5) 0.2845(3) -0.2416(3) 0.0363(12) Uani 0.709(6) 1 d D . P C 1
H17A H 0.503862 0.330303 -0.212531 0.044 Uiso 0.709(6) 1 calc R U P C 1
C18A C 0.3900(5) 0.2562(3) -0.2993(3) 0.0413(13) Uani 0.709(6) 1 d D . P C 1
H18A H 0.320447 0.245531 -0.280281 0.050 Uiso 0.709(6) 1 calc R U P C 1
H18B H 0.390074 0.208860 -0.326786 0.050 Uiso 0.709(6) 1 calc R U P C 1
C19A C 0.3742(6) 0.3132(4) -0.3450(3) 0.0496(15) Uani 0.709(6) 1 d D . P C 1
H19A H 0.300005 0.291501 -0.383836 0.059 Uiso 0.709(6) 1 calc R U P C 1
H19B H 0.363547 0.358180 -0.318997 0.059 Uiso 0.709(6) 1 calc R U P C 1
C20A C 0.4829(7) 0.3356(5) -0.3712(4) 0.0565(18) Uani 0.709(6) 1 d D . P C 1
H20A H 0.472129 0.374846 -0.398108 0.068 Uiso 0.709(6) 1 calc R U P C 1
H20B H 0.487756 0.291828 -0.401517 0.068 Uiso 0.709(6) 1 calc R U P C 1
C21A C 0.6002(7) 0.3648(4) -0.3138(4) 0.0550(17) Uani 0.709(6) 1 d D . P C 1
H21A H 0.598781 0.411382 -0.285750 0.066 Uiso 0.709(6) 1 calc R U P C 1
H21B H 0.669730 0.376754 -0.332732 0.066 Uiso 0.709(6) 1 calc R U P C 1
C22A C 0.6171(6) 0.3057(4) -0.2686(3) 0.0503(16) Uani 0.709(6) 1 d D . P C 1
H22A H 0.625375 0.260579 -0.295645 0.060 Uiso 0.709(6) 1 calc R U P C 1
H22B H 0.692266 0.326327 -0.230192 0.060 Uiso 0.709(6) 1 calc R U P C 1
C28A C 0.7107(7) 0.4752(4) -0.0751(3) 0.0611(18) Uani 0.755(6) 1 d D . P A 1
H28A H 0.631286 0.436848 -0.091948 0.073 Uiso 0.755(6) 1 calc R U P A 1
H28B H 0.773239 0.452114 -0.085443 0.073 Uiso 0.755(6) 1 calc R U P A 1
C29A C 0.7048(8) 0.5394(5) -0.1111(4) 0.088(3) Uani 0.755(6) 1 d D . P A 1
H29A H 0.692024 0.521413 -0.160015 0.105 Uiso 0.755(6) 1 calc R U P A 1
H29B H 0.633721 0.557092 -0.106525 0.105 Uiso 0.755(6) 1 calc R U P A 1
C30A C 0.8139(8) 0.6021(5) -0.0853(3) 0.073(2) Uani 0.755(6) 1 d D . P A 1
H30A H 0.801518 0.643949 -0.108442 0.088 Uiso 0.755(6) 1 calc R U P A 1
H30B H 0.883416 0.586748 -0.095497 0.088 Uiso 0.755(6) 1 calc R U P A 1
C31A C 0.8438(12) 0.6289(4) -0.0078(4) 0.109(4) Uani 0.755(6) 1 d D . P A 1
H31A H 0.921485 0.668797 0.009159 0.131 Uiso 0.755(6) 1 calc R U P A 1
H31B H 0.778858 0.649710 0.002381 0.131 Uiso 0.755(6) 1 calc R U P A 1
C32A C 0.8540(9) 0.5632(4) 0.0273(3) 0.087(3) Uani 0.755(6) 1 d D . P A 1
H32A H 0.925121 0.546285 0.021412 0.104 Uiso 0.755(6) 1 calc R U P A 1
H32B H 0.866767 0.579107 0.076505 0.104 Uiso 0.755(6) 1 calc R U P A 1
C49A C 0.9789(6) 0.7771(3) 0.2446(3) 0.0467(14) Uani 0.748(7) 1 d D . P D 1
H49A H 0.892699 0.779103 0.227785 0.056 Uiso 0.748(7) 1 calc R U P D 1
C50A C 1.0095(9) 0.7451(3) 0.1842(3) 0.072(2) Uani 0.748(7) 1 d D . P D 1
H50A H 0.953270 0.694754 0.163842 0.086 Uiso 0.748(7) 1 calc R U P D 1
H50B H 1.093265 0.739632 0.198317 0.086 Uiso 0.748(7) 1 calc R U P D 1
C51A C 1.0003(10) 0.7953(5) 0.1305(4) 0.090(3) Uani 0.748(7) 1 d D . P D 1
H51A H 1.025982 0.774259 0.092035 0.107 Uiso 0.748(7) 1 calc R U P D 1
H51B H 0.914898 0.796819 0.112785 0.107 Uiso 0.748(7) 1 calc R U P D 1
C52A C 1.0810(8) 0.8739(4) 0.1622(4) 0.0651(19) Uani 0.748(7) 1 d D . P D 1
H52A H 1.166983 0.872683 0.177453 0.078 Uiso 0.748(7) 1 calc R U P D 1
H52B H 1.073591 0.906074 0.127893 0.078 Uiso 0.748(7) 1 calc R U P D 1
C53A C 1.0453(7) 0.9056(3) 0.2208(4) 0.0596(18) Uani 0.748(7) 1 d D . P D 1
H53A H 0.960910 0.909509 0.204836 0.072 Uiso 0.748(7) 1 calc R U P D 1
H53B H 1.099199 0.956677 0.241061 0.072 Uiso 0.748(7) 1 calc R U P D 1
C54A C 1.0536(5) 0.8575(3) 0.2752(3) 0.0434(13) Uani 0.748(7) 1 d D . P D 1
H54A H 1.139614 0.858611 0.295483 0.052 Uiso 0.748(7) 1 calc R U P D 1
H54B H 1.023089 0.878100 0.311770 0.052 Uiso 0.748(7) 1 calc R U P D 1
C59A C 1.2148(5) 1.0028(3) 0.5141(3) 0.0371(13) Uani 0.706(8) 1 d D . P E 1
H59A H 1.159512 1.023963 0.535585 0.044 Uiso 0.706(8) 1 calc R U P E 1
C60A C 1.1498(6) 0.9785(3) 0.4387(3) 0.0475(16) Uani 0.706(8) 1 d D . P E 1
H60A H 1.071072 0.941223 0.431303 0.057 Uiso 0.706(8) 1 calc R U P E 1
H60B H 1.199730 0.954789 0.415639 0.057 Uiso 0.706(8) 1 calc R U P E 1
C61A C 1.1275(7) 1.0463(4) 0.4083(4) 0.0586(19) Uani 0.706(8) 1 d D . P E 1
H61A H 1.089316 1.030087 0.358704 0.070 Uiso 0.706(8) 1 calc R U P E 1
H61B H 1.070024 1.066270 0.427931 0.070 Uiso 0.706(8) 1 calc R U P E 1
C62A C 1.2422(7) 1.1070(4) 0.4217(3) 0.0554(17) Uani 0.706(8) 1 d D . P E 1
H62A H 1.223045 1.150266 0.402946 0.066 Uiso 0.706(8) 1 calc R U P E 1
H62B H 1.297053 1.088709 0.398632 0.066 Uiso 0.706(8) 1 calc R U P E 1
C63A C 1.3053(7) 1.1312(3) 0.4972(3) 0.0539(18) Uani 0.706(8) 1 d D . P E 1
H63A H 1.253049 1.153382 0.519599 0.065 Uiso 0.706(8) 1 calc R U P E 1
H63B H 1.382511 1.170073 0.504954 0.065 Uiso 0.706(8) 1 calc R U P E 1
C64A C 1.3319(6) 1.0651(4) 0.5285(4) 0.0460(16) Uani 0.706(8) 1 d D . P E 1
H64A H 1.390507 1.045946 0.509353 0.055 Uiso 0.706(8) 1 calc R U P E 1
H64B H 1.369176 1.081861 0.578197 0.055 Uiso 0.706(8) 1 calc R U P E 1
C1B C 0.1905(12) -0.1115(8) -0.1014(7) 0.034(3) Uiso 0.269(8) 1 d D . P B 2
H1B H 0.247321 -0.069848 -0.064225 0.040 Uiso 0.269(8) 1 calc R U P B 2
C2B C 0.2569(16) -0.1691(10) -0.1123(9) 0.046(4) Uiso 0.269(8) 1 d D . P B 2
H2BA H 0.333263 -0.145826 -0.122067 0.055 Uiso 0.269(8) 1 calc R U P B 2
H2BB H 0.206097 -0.209168 -0.151557 0.055 Uiso 0.269(8) 1 calc R U P B 2
C3B C 0.286(4) -0.202(3) -0.048(2) 0.057(12) Uiso 0.269(8) 1 d D . P B 2
H3BA H 0.342493 -0.162593 -0.009971 0.068 Uiso 0.269(8) 1 calc R U P B 2
H3BB H 0.327055 -0.241743 -0.055894 0.068 Uiso 0.269(8) 1 calc R U P B 2
C4B C 0.1700(19) -0.2356(11) -0.0291(11) 0.048(5) Uiso 0.269(8) 1 d D . P B 2
H4BA H 0.113877 -0.276291 -0.066417 0.057 Uiso 0.269(8) 1 calc R U P B 2
H4BB H 0.191155 -0.256731 0.012277 0.057 Uiso 0.269(8) 1 calc R U P B 2
C5B C 0.1106(17) -0.1756(10) -0.0167(9) 0.057(5) Uiso 0.269(8) 1 d D . P B 2
H5BA H 0.165888 -0.136307 0.022113 0.069 Uiso 0.269(8) 1 calc R U P B 2
H5BB H 0.035523 -0.196537 -0.004693 0.069 Uiso 0.269(8) 1 calc R U P B 2
C6B C 0.0792(16) -0.1415(10) -0.0788(9) 0.043(4) Uiso 0.269(8) 1 d D . P B 2
H6BA H 0.042882 -0.100205 -0.068515 0.052 Uiso 0.269(8) 1 calc R U P B 2
H6BB H 0.017901 -0.179759 -0.116348 0.052 Uiso 0.269(8) 1 calc R U P B 2
C17B C 0.5647(15) 0.2642(9) -0.2607(8) 0.047(4) Uiso 0.291(6) 1 d D . P C 2
H17B H 0.634992 0.252006 -0.273902 0.056 Uiso 0.291(6) 1 calc R U P C 2
C18B C 0.4537(15) 0.2366(9) -0.3202(8) 0.054(4) Uiso 0.291(6) 1 d D . P C 2
H18C H 0.381475 0.241743 -0.305938 0.064 Uiso 0.291(6) 1 calc R U P C 2
H18D H 0.441864 0.183021 -0.338184 0.064 Uiso 0.291(6) 1 calc R U P C 2
C19B C 0.4671(19) 0.2822(11) -0.3762(10) 0.069(5) Uiso 0.291(6) 1 d D . P C 2
H19C H 0.532902 0.272106 -0.394548 0.082 Uiso 0.291(6) 1 calc R U P C 2
H19D H 0.390424 0.267029 -0.413883 0.082 Uiso 0.291(6) 1 calc R U P C 2
C20B C 0.497(2) 0.3642(13) -0.3470(12) 0.072(7) Uiso 0.291(6) 1 d D . P C 2
H20C H 0.507465 0.392728 -0.382925 0.086 Uiso 0.291(6) 1 calc R U P C 2
H20D H 0.426375 0.374087 -0.333036 0.086 Uiso 0.291(6) 1 calc R U P C 2
C21B C 0.606(2) 0.3919(14) -0.2884(11) 0.072(7) Uiso 0.291(6) 1 d D . P C 2
H21C H 0.616393 0.445416 -0.270795 0.087 Uiso 0.291(6) 1 calc R U P C 2
H21D H 0.677964 0.387714 -0.303194 0.087 Uiso 0.291(6) 1 calc R U P C 2
C22B C 0.5981(16) 0.3481(9) -0.2316(8) 0.055(4) Uiso 0.291(6) 1 d D . P C 2
H22C H 0.677340 0.363097 -0.195839 0.066 Uiso 0.291(6) 1 calc R U P C 2
H22D H 0.535711 0.359364 -0.210799 0.066 Uiso 0.291(6) 1 calc R U P C 2
C28B C 0.8576(19) 0.5139(12) -0.0230(11) 0.062(6) Uiso 0.245(6) 1 d D . P A 2
H28C H 0.927688 0.533098 0.018430 0.075 Uiso 0.245(6) 1 calc R U P A 2
H28D H 0.864528 0.465984 -0.045819 0.075 Uiso 0.245(6) 1 calc R U P A 2
C29B C 0.865(2) 0.5697(13) -0.0703(13) 0.070(6) Uiso 0.245(6) 1 d D . P A 2
H29C H 0.949741 0.587346 -0.071694 0.084 Uiso 0.245(6) 1 calc R U P A 2
H29D H 0.813109 0.545005 -0.116927 0.084 Uiso 0.245(6) 1 calc R U P A 2
C30B C 0.822(2) 0.6353(14) -0.0452(16) 0.068(6) Uiso 0.245(6) 1 d D . P A 2
H30C H 0.880255 0.662387 -0.000774 0.082 Uiso 0.245(6) 1 calc R U P A 2
H30D H 0.824794 0.669979 -0.077327 0.082 Uiso 0.245(6) 1 calc R U P A 2
C31B C 0.699(2) 0.6159(16) -0.0374(15) 0.088(8) Uiso 0.245(6) 1 d D . P A 2
H31C H 0.638783 0.588963 -0.081176 0.106 Uiso 0.245(6) 1 calc R U P A 2
H31D H 0.677139 0.661492 -0.021465 0.106 Uiso 0.245(6) 1 calc R U P A 2
C32B C 0.7040(19) 0.5648(11) 0.0161(10) 0.058(5) Uiso 0.245(6) 1 d D . P A 2
H32C H 0.761788 0.594033 0.059928 0.070 Uiso 0.245(6) 1 calc R U P A 2
H32D H 0.622571 0.549801 0.023031 0.070 Uiso 0.245(6) 1 calc R U P A 2
C49B C 1.0521(17) 0.7826(9) 0.2621(8) 0.038(4) Uiso 0.252(7) 1 d D . P D 2
H49B H 1.121564 0.823040 0.294078 0.045 Uiso 0.252(7) 1 calc R U P D 2
C50B C 1.0936(17) 0.7495(10) 0.2052(9) 0.046(4) Uiso 0.252(7) 1 d D . P D 2
H50C H 1.028878 0.705309 0.176402 0.055 Uiso 0.252(7) 1 calc R U P D 2
H50D H 1.166937 0.732965 0.224075 0.055 Uiso 0.252(7) 1 calc R U P D 2
C51B C 1.1228(16) 0.8080(10) 0.1621(9) 0.047(4) Uiso 0.252(7) 1 d D . P D 2
H51C H 1.142883 0.784418 0.122501 0.057 Uiso 0.252(7) 1 calc R U P D 2
H51D H 1.195187 0.848652 0.189502 0.057 Uiso 0.252(7) 1 calc R U P D 2
C52B C 1.014(2) 0.8425(15) 0.1363(11) 0.059(5) Uiso 0.252(7) 1 d D . P D 2
H52C H 1.040502 0.882783 0.112451 0.070 Uiso 0.252(7) 1 calc R U P D 2
H52D H 0.946399 0.803249 0.102821 0.070 Uiso 0.252(7) 1 calc R U P D 2
C53B C 0.969(3) 0.8724(15) 0.1886(13) 0.078(7) Uiso 0.252(7) 1 d D . P D 2
H53C H 0.891393 0.883789 0.167824 0.094 Uiso 0.252(7) 1 calc R U P D 2
H53D H 1.028139 0.919648 0.215701 0.094 Uiso 0.252(7) 1 calc R U P D 2
C54B C 0.947(2) 0.8147(13) 0.2366(11) 0.063(6) Uiso 0.252(7) 1 d D . P D 2
H54C H 0.929307 0.840032 0.276204 0.076 Uiso 0.252(7) 1 calc R U P D 2
H54D H 0.874811 0.773083 0.211585 0.076 Uiso 0.252(7) 1 calc R U P D 2
C59B C 1.2318(11) 0.9785(8) 0.4880(7) 0.034(3) Uiso 0.294(8) 1 d D . P E 2
H59B H 1.227100 0.947608 0.443873 0.040 Uiso 0.294(8) 1 calc R U P E 2
C60B C 1.1160(13) 1.0004(8) 0.4817(7) 0.045(4) Uiso 0.294(8) 1 d D . P E 2
H60C H 1.116068 1.024711 0.527040 0.054 Uiso 0.294(8) 1 calc R U P E 2
H60D H 1.046542 0.954986 0.465556 0.054 Uiso 0.294(8) 1 calc R U P E 2
C61B C 1.0995(17) 1.0533(10) 0.4333(10) 0.051(4) Uiso 0.294(8) 1 d D . P E 2
H61C H 1.025698 1.069947 0.433443 0.061 Uiso 0.294(8) 1 calc R U P E 2
H61D H 1.088609 1.027177 0.386642 0.061 Uiso 0.294(8) 1 calc R U P E 2
C62B C 1.2109(14) 1.1216(9) 0.4542(9) 0.049(4) Uiso 0.294(8) 1 d D . P E 2
H62C H 1.201131 1.153929 0.420175 0.059 Uiso 0.294(8) 1 calc R U P E 2
H62D H 1.215466 1.150875 0.498434 0.059 Uiso 0.294(8) 1 calc R U P E 2
C63B C 1.3264(13) 1.0999(8) 0.4599(8) 0.044(4) Uiso 0.294(8) 1 d D . P E 2
H63C H 1.395912 1.145290 0.476587 0.053 Uiso 0.294(8) 1 calc R U P E 2
H63D H 1.326458 1.076366 0.414328 0.053 Uiso 0.294(8) 1 calc R U P E 2
C64B C 1.3429(15) 1.0452(9) 0.5082(8) 0.037(4) Uiso 0.294(8) 1 d D . P E 2
H64C H 1.415663 1.027830 0.506862 0.045 Uiso 0.294(8) 1 calc R U P E 2
H64D H 1.355710 1.070989 0.555179 0.045 Uiso 0.294(8) 1 calc R U P E 2
loop_
_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 59.859(15) . . ?
Cu3 I1 Cu1 57.731(15) . . ?
Cu3 I1 Cu2 63.028(15) . . ?
Cu2 I2 Cu1 60.228(15) . . ?
Cu2 I2 Cu4 60.186(16) . . ?
Cu4 I2 Cu1 61.863(15) . . ?
Cu1 I3 Cu3 59.762(16) . . ?
Cu1 I3 Cu4 61.786(15) . . ?
Cu3 I3 Cu4 60.143(16) . . ?
Cu2 I4 Cu3 61.867(15) . . ?
Cu4 I4 Cu2 60.684(15) . . ?
Cu4 I4 Cu3 60.626(16) . . ?
Cu5 I5 Cu7 59.074(16) . . ?
Cu6 I5 Cu5 63.403(15) . . ?
Cu6 I5 Cu7 61.041(16) . . ?
Cu6 I6 Cu5 62.182(15) . . ?
Cu8 I6 Cu5 60.149(15) . . ?
Cu8 I6 Cu6 60.390(17) . . ?
Cu5 I7 Cu8 59.250(15) . . ?
Cu7 I7 Cu5 60.707(16) . . ?
Cu7 I7 Cu8 60.736(16) . . ?
Cu6 I8 Cu7 61.712(16) . . ?
Cu6 I8 Cu8 59.934(16) . . ?
Cu7 I8 Cu8 61.461(16) . . ?
I1 Cu1 Cu4 106.841(19) . . ?
I2 Cu1 I1 112.103(18) . . ?
I2 Cu1 Cu4 58.250(16) . . ?
I3 Cu1 I1 114.576(19) . . ?
I3 Cu1 I2 111.989(18) . . ?
I3 Cu1 Cu2 112.42(2) . . ?
I3 Cu1 Cu3 60.582(16) . . ?
I3 Cu1 Cu4 62.687(16) . . ?
Cu2 Cu1 I1 59.325(15) . . ?
Cu2 Cu1 I2 58.617(15) . . ?
Cu2 Cu1 Cu4 58.434(17) . . ?
Cu3 Cu1 I1 59.891(16) . . ?
Cu3 Cu1 I2 110.71(2) . . ?
Cu3 Cu1 Cu2 63.600(18) . . ?
Cu3 Cu1 Cu4 60.695(18) . . ?
S1 Cu1 I1 105.73(3) . . ?
S1 Cu1 I2 96.43(3) . . ?
S1 Cu1 I3 114.51(3) . . ?
S1 Cu1 Cu2 132.49(3) . . ?
S1 Cu1 Cu3 152.37(4) . . ?
S1 Cu1 Cu4 144.55(3) . . ?
I1 Cu2 Cu1 60.816(15) . . ?
I1 Cu2 Cu3 58.067(15) . . ?
I2 Cu2 I1 115.680(19) . . ?
I2 Cu2 I4 113.387(18) . . ?
I2 Cu2 Cu1 61.155(16) . . ?
I2 Cu2 Cu3 107.008(19) . . ?
I2 Cu2 Cu4 60.331(16) . . ?
I4 Cu2 I1 109.034(18) . . ?
I4 Cu2 Cu1 108.479(19) . . ?
I4 Cu2 Cu3 60.713(15) . . ?
I4 Cu2 Cu4 58.785(16) . . ?
Cu1 Cu2 Cu3 56.480(17) . . ?
Cu4 Cu2 I1 111.09(2) . . ?
Cu4 Cu2 Cu1 62.233(18) . . ?
Cu4 Cu2 Cu3 59.642(18) . . ?
S8 Cu2 I1 100.64(3) 1_444 . ?
S8 Cu2 I2 102.60(3) 1_444 . ?
S8 Cu2 I4 114.86(3) 1_444 . ?
S8 Cu2 Cu1 136.54(3) 1_444 . ?
S8 Cu2 Cu3 149.00(4) 1_444 . ?
S8 Cu2 Cu4 148.02(3) 1_444 . ?
I1 Cu3 I4 106.979(18) . . ?
I1 Cu3 Cu2 58.904(14) . . ?
I1 Cu3 Cu4 110.36(2) . . ?
I3 Cu3 I1 115.968(19) . . ?
I3 Cu3 I4 114.96(2) . . ?
I3 Cu3 Cu2 108.71(2) . . ?
I3 Cu3 Cu4 63.171(16) . . ?
I4 Cu3 Cu2 57.419(15) . . ?
Cu1 Cu3 I1 62.378(16) . . ?
Cu1 Cu3 I3 59.657(16) . . ?
Cu1 Cu3 I4 108.59(2) . . ?
Cu1 Cu3 Cu2 59.920(18) . . ?
Cu1 Cu3 Cu4 62.856(18) . . ?
Cu4 Cu3 I4 57.127(16) . . ?
Cu4 Cu3 Cu2 57.982(17) . . ?
S2 Cu3 I1 111.80(3) 1_655 . ?
S2 Cu3 I3 108.42(3) 1_655 . ?
S2 Cu3 I4 97.21(3) 1_655 . ?
S2 Cu3 Cu1 154.17(3) 1_655 . ?
S2 Cu3 Cu2 141.46(3) 1_655 . ?
S2 Cu3 Cu4 135.62(3) 1_655 . ?
I2 Cu4 I3 107.298(18) . . ?
I2 Cu4 Cu1 59.887(15) . . ?
I2 Cu4 Cu3 108.48(2) . . ?
I4 Cu4 I2 114.188(19) . . ?
I4 Cu4 I3 113.73(2) . . ?
I4 Cu4 Cu1 107.56(2) . . ?
I4 Cu4 Cu2 60.530(16) . . ?
I4 Cu4 Cu3 62.248(17) . . ?
Cu1 Cu4 I3 55.527(15) . . ?
Cu2 Cu4 I2 59.483(15) . . ?
Cu2 Cu4 I3 107.07(2) . . ?
Cu2 Cu4 Cu1 59.333(17) . . ?
Cu2 Cu4 Cu3 62.376(18) . . ?
Cu3 Cu4 I3 56.687(15) . . ?
Cu3 Cu4 Cu1 56.449(17) . . ?
S3 Cu4 I2 109.13(4) . . ?
S3 Cu4 I3 93.06(3) . . ?
S3 Cu4 I4 117.23(4) . . ?
S3 Cu4 Cu1 133.29(4) . . ?
S3 Cu4 Cu2 158.93(4) . . ?
S3 Cu4 Cu3 137.33(4) . . ?
I5 Cu5 I6 107.885(18) . . ?
I5 Cu5 Cu6 58.255(15) . . ?
I5 Cu5 Cu8 108.52(2) . . ?
I6 Cu5 Cu6 57.681(16) . . ?
I7 Cu5 I5 113.497(19) . . ?
I7 Cu5 I6 115.594(18) . . ?
I7 Cu5 Cu6 109.202(19) . . ?
I7 Cu5 Cu7 59.379(16) . . ?
I7 Cu5 Cu8 63.914(16) . . ?
Cu7 Cu5 I5 60.638(16) . . ?
Cu7 Cu5 I6 108.25(2) . . ?
Cu7 Cu5 Cu6 59.769(18) . . ?
Cu7 Cu5 Cu8 61.960(19) . . ?
Cu8 Cu5 I6 57.224(16) . . ?
Cu8 Cu5 Cu6 57.863(17) . . ?
S5 Cu5 I5 109.54(3) . . ?
S5 Cu5 I6 97.94(3) . . ?
S5 Cu5 I7 111.24(3) . . ?
S5 Cu5 Cu6 138.99(3) . . ?
S5 Cu5 Cu7 153.71(3) . . ?
S5 Cu5 Cu8 139.57(3) . . ?
I5 Cu6 I6 110.063(19) . . ?
I5 Cu6 Cu5 58.342(14) . . ?
I5 Cu6 Cu7 59.693(16) . . ?
I6 Cu6 Cu5 60.138(16) . . ?
I6 Cu6 Cu7 108.04(2) . . ?
I8 Cu6 I5 112.77(2) . . ?
I8 Cu6 I6 114.05(2) . . ?
I8 Cu6 Cu5 107.056(19) . . ?
I8 Cu6 Cu7 59.905(16) . . ?
I8 Cu6 Cu8 61.317(17) . . ?
Cu7 Cu6 Cu5 57.046(17) . . ?
Cu8 Cu6 I5 109.43(2) . . ?
Cu8 Cu6 I6 58.387(17) . . ?
Cu8 Cu6 Cu5 58.828(17) . . ?
Cu8 Cu6 Cu7 61.312(18) . . ?
S4 Cu6 I5 101.57(3) . . ?
S4 Cu6 I6 106.71(4) . . ?
S4 Cu6 I8 110.79(3) . . ?
S4 Cu6 Cu5 141.87(4) . . ?
S4 Cu6 Cu7 144.57(4) . . ?
S4 Cu6 Cu8 148.63(4) . . ?
I5 Cu7 Cu6 59.266(15) . . ?
I5 Cu7 Cu8 106.67(2) . . ?
I7 Cu7 I5 113.66(2) . . ?
I7 Cu7 I8 114.63(2) . . ?
I7 Cu7 Cu5 59.914(16) . . ?
I7 Cu7 Cu6 112.45(2) . . ?
I7 Cu7 Cu8 63.332(17) . . ?
I8 Cu7 I5 111.063(19) . . ?
I8 Cu7 Cu6 58.383(16) . . ?
I8 Cu7 Cu8 59.751(17) . . ?
Cu5 Cu7 I5 60.288(16) . . ?
Cu5 Cu7 I8 110.86(2) . . ?
Cu5 Cu7 Cu6 63.185(19) . . ?
Cu5 Cu7 Cu8 59.898(18) . . ?
Cu6 Cu7 Cu8 58.318(18) . . ?
S6 Cu7 I5 111.74(3) 1_655 . ?
S6 Cu7 I7 107.47(3) 1_655 . ?
S6 Cu7 I8 97.02(4) 1_655 . ?
S6 Cu7 Cu5 152.07(4) 1_655 . ?
S6 Cu7 Cu6 139.08(4) 1_655 . ?
S6 Cu7 Cu8 140.47(4) 1_655 . ?
I6 Cu8 I7 114.09(2) . . ?
I6 Cu8 I8 114.29(2) . . ?
I6 Cu8 Cu5 62.627(17) . . ?
I6 Cu8 Cu6 61.223(17) . . ?
I6 Cu8 Cu7 109.53(2) . . ?
I8 Cu8 I7 107.44(2) . . ?
I8 Cu8 Cu7 58.788(17) . . ?
Cu5 Cu8 I7 56.836(15) . . ?
Cu5 Cu8 I8 108.55(2) . . ?
Cu5 Cu8 Cu7 58.142(18) . . ?
Cu6 Cu8 I7 107.92(2) . . ?
Cu6 Cu8 I8 58.749(17) . . ?
Cu6 Cu8 Cu5 63.309(18) . . ?
Cu6 Cu8 Cu7 60.369(19) . . ?
Cu7 Cu8 I7 55.931(15) . . ?
S7 Cu8 I6 115.42(4) . . ?
S7 Cu8 I7 93.70(3) . . ?
S7 Cu8 I8 109.90(3) . . ?
S7 Cu8 Cu5 137.15(4) . . ?
S7 Cu8 Cu6 157.63(3) . . ?
S7 Cu8 Cu7 133.40(4) . . ?
C7 S1 Cu1 99.20(14) . . ?
C7 S1 C1A 95.6(2) . . ?
C1A S1 Cu1 110.20(16) . . ?
C1B S1 Cu1 112.4(4) . . ?
C1B S1 C7 121.9(5) . . ?
C10 S2 Cu3 104.90(13) . 1_455 ?
C10 S2 C11 100.6(2) . . ?
C11 S2 Cu3 115.33(13) . 1_455 ?
C23 S3 Cu4 102.42(15) . . ?
C23 S3 C17A 94.6(2) . . ?
C23 S3 C17B 124.4(5) . . ?
C17A S3 Cu4 116.28(17) . . ?
C17B S3 Cu4 101.9(5) . . ?
C26 S4 Cu6 101.27(15) . . ?
C27 S4 Cu6 110.07(16) . . ?
C27 S4 C26 100.7(3) . . ?
C33 S5 Cu5 113.89(13) . . ?
C39 S5 Cu5 103.48(14) . . ?
C39 S5 C33 99.9(2) . . ?
C42 S6 Cu7 104.39(15) . 1_455 ?
C43 S6 Cu7 110.49(14) . 1_455 ?
C43 S6 C42 104.2(2) . . ?
C55 S7 Cu8 99.74(15) . . ?
C55 S7 C49A 107.8(3) . . ?
C55 S7 C49B 82.3(6) . . ?
C49A S7 Cu8 109.17(18) . . ?
C49B S7 Cu8 117.9(5) . . ?
C58 S8 Cu2 104.81(15) . 1_666 ?
C58 S8 C59A 108.6(3) . . ?
C58 S8 C59B 86.6(5) . . ?
C59A S8 Cu2 105.76(18) . 1_666 ?
S1 C7 H7A 109.0 . . ?
S1 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 S1 113.0(3) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C9 C8 C7 174.3(5) . . ?
C8 C9 C10 172.3(5) . . ?
S2 C10 H10A 110.0 . . ?
S2 C10 H10B 110.0 . . ?
C9 C10 S2 108.4(3) . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
S2 C11 H11 107.9 . . ?
C12 C11 S2 108.6(3) . . ?
C12 C11 H11 107.9 . . ?
C12 C11 C16 112.1(4) . . ?
C16 C11 S2 112.3(3) . . ?
C16 C11 H11 107.9 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C11 C12 C13 110.5(5) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 C12 110.8(5) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 112.7(5) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C14 C15 C16 111.1(5) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C11 C16 C15 109.6(4) . . ?
C11 C16 H16A 109.8 . . ?
C11 C16 H16B 109.8 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
S3 C23 H23A 109.3 . . ?
S3 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 S3 111.7(3) . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C25 C24 C23 175.9(5) . . ?
C24 C25 C26 176.8(5) . . ?
S4 C26 H26A 108.9 . . ?
S4 C26 H26B 108.9 . . ?
C25 C26 S4 113.5(4) . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
S4 C27 H27 106.1 . . ?
S4 C27 H27A 103.1 . . ?
C28A C27 S4 115.0(4) . . ?
C28A C27 H27 106.1 . . ?
C28A C27 C32A 113.1(5) . . ?
C32A C27 S4 109.8(4) . . ?
C32A C27 H27 106.1 . . ?
C28B C27 S4 104.9(8) . . ?
C28B C27 H27A 103.1 . . ?
C32B C27 S4 125.7(9) . . ?
C32B C27 H27A 103.1 . . ?
C32B C27 C28B 114.2(12) . . ?
S5 C33 H33 107.8 . . ?
C34 C33 S5 108.7(3) . . ?
C34 C33 H33 107.8 . . ?
C38 C33 S5 113.4(3) . . ?
C38 C33 H33 107.8 . . ?
C38 C33 C34 111.2(4) . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C33 C34 C35 110.1(4) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 C34 111.7(4) . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C35 C36 C37 111.0(4) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
C36 C37 C38 111.3(5) . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C33 C38 C37 110.1(4) . . ?
C33 C38 H38A 109.6 . . ?
C33 C38 H38B 109.6 . . ?
C37 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.2 . . ?
S5 C39 H39A 109.6 . . ?
S5 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 S5 110.2(3) . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C41 C40 C39 174.2(5) . . ?
C40 C41 C42 175.1(5) . . ?
S6 C42 H42A 109.5 . . ?
S6 C42 H42B 109.5 . . ?
C41 C42 S6 110.9(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.0 . . ?
S6 C43 H43 106.4 . . ?
C44 C43 S6 111.4(3) . . ?
C44 C43 H43 106.4 . . ?
C48 C43 S6 114.1(3) . . ?
C48 C43 H43 106.4 . . ?
C48 C43 C44 111.6(4) . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C45 C44 C43 110.4(5) . . ?
C45 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C44 C45 C46 111.4(4) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C45 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
C47 C46 C45 111.4(4) . . ?
C47 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C46 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
C46 C47 C48 111.0(5) . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
C43 C48 C47 111.3(4) . . ?
C43 C48 H48A 109.4 . . ?
C43 C48 H48B 109.4 . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
S7 C55 H55A 108.5 . . ?
S7 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
C56 C55 S7 115.1(4) . . ?
C56 C55 H55A 108.5 . . ?
C56 C55 H55B 108.5 . . ?
C57 C56 C55 177.4(5) . . ?
C56 C57 C58 177.6(5) . . ?
S8 C58 H58A 109.0 . . ?
S8 C58 H58B 109.0 . . ?
C57 C58 S8 112.8(4) . . ?
C57 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
S1 C1A H1A 109.0 . . ?
C2A C1A S1 108.9(4) . . ?
C2A C1A H1A 109.0 . . ?
C2A C1A C6A 111.5(5) . . ?
C6A C1A S1 109.4(4) . . ?
C6A C1A H1A 109.0 . . ?
C1A C2A H2AA 109.7 . . ?
C1A C2A H2AB 109.7 . . ?
C1A C2A C3A 110.1(7) . . ?
H2AA C2A H2AB 108.2 . . ?
C3A C2A H2AA 109.6 . . ?
C3A C2A H2AB 109.7 . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 108.1 . . ?
C4A C3A C2A 110.6(10) . . ?
C4A C3A H3AA 109.5 . . ?
C4A C3A H3AB 109.5 . . ?
C3A C4A H4AA 109.6 . . ?
C3A C4A H4AB 109.6 . . ?
C3A C4A C5A 110.1(7) . . ?
H4AA C4A H4AB 108.1 . . ?
C5A C4A H4AA 109.6 . . ?
C5A C4A H4AB 109.6 . . ?
C4A C5A H5AA 109.2 . . ?
C4A C5A H5AB 109.2 . . ?
H5AA C5A H5AB 107.9 . . ?
C6A C5A C4A 112.0(5) . . ?
C6A C5A H5AA 109.2 . . ?
C6A C5A H5AB 109.2 . . ?
C1A C6A H6AA 109.5 . . ?
C1A C6A H6AB 109.5 . . ?
C5A C6A C1A 110.5(6) . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 108.1 . . ?
S3 C17A H17A 108.3 . . ?
C18A C17A S3 114.9(4) . . ?
C18A C17A H17A 108.3 . . ?
C18A C17A C22A 111.1(5) . . ?
C22A C17A S3 105.8(4) . . ?
C22A C17A H17A 108.3 . . ?
C17A C18A H18A 109.3 . . ?
C17A C18A H18B 109.3 . . ?
C17A C18A C19A 111.5(5) . . ?
H18A C18A H18B 108.0 . . ?
C19A C18A H18A 109.3 . . ?
C19A C18A H18B 109.3 . . ?
C18A C19A H19A 109.4 . . ?
C18A C19A H19B 109.4 . . ?
H19A C19A H19B 108.0 . . ?
C20A C19A C18A 111.3(6) . . ?
C20A C19A H19A 109.4 . . ?
C20A C19A H19B 109.4 . . ?
C19A C20A H20A 109.3 . . ?
C19A C20A H20B 109.3 . . ?
C19A C20A C21A 111.6(6) . . ?
H20A C20A H20B 108.0 . . ?
C21A C20A H20A 109.3 . . ?
C21A C20A H20B 109.3 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
C20A C21A C22A 110.6(6) . . ?
H21A C21A H21B 108.1 . . ?
C22A C21A H21A 109.5 . . ?
C22A C21A H21B 109.5 . . ?
C17A C22A C21A 109.9(5) . . ?
C17A C22A H22A 109.7 . . ?
C17A C22A H22B 109.7 . . ?
C21A C22A H22A 109.7 . . ?
C21A C22A H22B 109.7 . . ?
H22A C22A H22B 108.2 . . ?
C27 C28A H28A 109.3 . . ?
C27 C28A H28B 109.3 . . ?
C27 C28A C29A 111.7(6) . . ?
H28A C28A H28B 107.9 . . ?
C29A C28A H28A 109.3 . . ?
C29A C28A H28B 109.3 . . ?
C28A C29A H29A 108.9 . . ?
C28A C29A H29B 108.9 . . ?
H29A C29A H29B 107.7 . . ?
C30A C29A C28A 113.5(7) . . ?
C30A C29A H29A 108.9 . . ?
C30A C29A H29B 108.9 . . ?
C29A C30A H30A 109.4 . . ?
C29A C30A H30B 109.4 . . ?
C29A C30A C31A 111.2(6) . . ?
H30A C30A H30B 108.0 . . ?
C31A C30A H30A 109.4 . . ?
C31A C30A H30B 109.4 . . ?
C30A C31A H31A 109.8 . . ?
C30A C31A H31B 109.8 . . ?
H31A C31A H31B 108.3 . . ?
C32A C31A C30A 109.3(7) . . ?
C32A C31A H31A 109.8 . . ?
C32A C31A H31B 109.8 . . ?
C27 C32A C31A 110.5(7) . . ?
C27 C32A H32A 109.6 . . ?
C27 C32A H32B 109.6 . . ?
C31A C32A H32A 109.6 . . ?
C31A C32A H32B 109.6 . . ?
H32A C32A H32B 108.1 . . ?
S7 C49A H49A 105.9 . . ?
C50A C49A S7 114.9(5) . . ?
C50A C49A H49A 105.9 . . ?
C50A C49A C54A 112.8(5) . . ?
C54A C49A S7 110.8(4) . . ?
C54A C49A H49A 105.9 . . ?
C49A C50A H50A 109.3 . . ?
C49A C50A H50B 109.3 . . ?
C49A C50A C51A 111.4(7) . . ?
H50A C50A H50B 108.0 . . ?
C51A C50A H50A 109.3 . . ?
C51A C50A H50B 109.3 . . ?
C50A C51A H51A 109.7 . . ?
C50A C51A H51B 109.7 . . ?
H51A C51A H51B 108.2 . . ?
C52A C51A C50A 109.9(6) . . ?
C52A C51A H51A 109.7 . . ?
C52A C51A H51B 109.7 . . ?
C51A C52A H52A 109.6 . . ?
C51A C52A H52B 109.6 . . ?
H52A C52A H52B 108.1 . . ?
C53A C52A C51A 110.3(7) . . ?
C53A C52A H52A 109.6 . . ?
C53A C52A H52B 109.6 . . ?
C52A C53A H53A 109.2 . . ?
C52A C53A H53B 109.2 . . ?
C52A C53A C54A 111.8(5) . . ?
H53A C53A H53B 107.9 . . ?
C54A C53A H53A 109.2 . . ?
C54A C53A H53B 109.2 . . ?
C49A C54A C53A 110.6(5) . . ?
C49A C54A H54A 109.5 . . ?
C49A C54A H54B 109.5 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
H54A C54A H54B 108.1 . . ?
S8 C59A H59A 107.0 . . ?
C60A C59A S8 111.1(4) . . ?
C60A C59A H59A 107.0 . . ?
C60A C59A C64A 111.7(5) . . ?
C64A C59A S8 112.7(4) . . ?
C64A C59A H59A 107.0 . . ?
C59A C60A H60A 109.6 . . ?
C59A C60A H60B 109.6 . . ?
C59A C60A C61A 110.1(5) . . ?
H60A C60A H60B 108.2 . . ?
C61A C60A H60A 109.6 . . ?
C61A C60A H60B 109.6 . . ?
C60A C61A H61A 109.1 . . ?
C60A C61A H61B 109.1 . . ?
H61A C61A H61B 107.9 . . ?
C62A C61A C60A 112.3(6) . . ?
C62A C61A H61A 109.1 . . ?
C62A C61A H61B 109.1 . . ?
C61A C62A H62A 109.5 . . ?
C61A C62A H62B 109.5 . . ?
C61A C62A C63A 110.5(6) . . ?
H62A C62A H62B 108.1 . . ?
C63A C62A H62A 109.5 . . ?
C63A C62A H62B 109.5 . . ?
C62A C63A H63A 109.4 . . ?
C62A C63A H63B 109.4 . . ?
C62A C63A C64A 111.1(6) . . ?
H63A C63A H63B 108.0 . . ?
C64A C63A H63A 109.4 . . ?
C64A C63A H63B 109.4 . . ?
C59A C64A C63A 110.3(5) . . ?
C59A C64A H64A 109.6 . . ?
C59A C64A H64B 109.6 . . ?
C63A C64A H64A 109.6 . . ?
C63A C64A H64B 109.6 . . ?
H64A C64A H64B 108.1 . . ?
S1 C1B H1B 107.4 . . ?
C2B C1B S1 108.7(10) . . ?
C2B C1B H1B 107.4 . . ?
C2B C1B C6B 112.6(13) . . ?
C6B C1B S1 113.0(10) . . ?
C6B C1B H1B 107.4 . . ?
C1B C2B H2BA 109.8 . . ?
C1B C2B H2BB 109.8 . . ?
C1B C2B C3B 109(2) . . ?
H2BA C2B H2BB 108.3 . . ?
C3B C2B H2BA 109.8 . . ?
C3B C2B H2BB 109.8 . . ?
C2B C3B H3BA 109.3 . . ?
C2B C3B H3BB 109.3 . . ?
C2B C3B C4B 112(3) . . ?
H3BA C3B H3BB 108.0 . . ?
C4B C3B H3BA 109.3 . . ?
C4B C3B H3BB 109.3 . . ?
C3B C4B H4BA 110.0 . . ?
C3B C4B H4BB 110.0 . . ?
H4BA C4B H4BB 108.3 . . ?
C5B C4B C3B 109(3) . . ?
C5B C4B H4BA 110.0 . . ?
C5B C4B H4BB 110.0 . . ?
C4B C5B H5BA 109.4 . . ?
C4B C5B H5BB 109.4 . . ?
C4B C5B C6B 111.0(16) . . ?
H5BA C5B H5BB 108.0 . . ?
C6B C5B H5BA 109.4 . . ?
C6B C5B H5BB 109.4 . . ?
C1B C6B H6BA 109.3 . . ?
C1B C6B H6BB 109.3 . . ?
C5B C6B C1B 111.7(14) . . ?
C5B C6B H6BA 109.3 . . ?
C5B C6B H6BB 109.3 . . ?
H6BA C6B H6BB 107.9 . . ?
S3 C17B H17B 109.1 . . ?
C18B C17B S3 110.1(11) . . ?
C18B C17B H17B 109.1 . . ?
C18B C17B C22B 114.6(13) . . ?
C22B C17B S3 104.8(10) . . ?
C22B C17B H17B 109.1 . . ?
C17B C18B H18C 109.7 . . ?
C17B C18B H18D 109.7 . . ?
C17B C18B C19B 109.8(14) . . ?
H18C C18B H18D 108.2 . . ?
C19B C18B H18C 109.7 . . ?
C19B C18B H18D 109.7 . . ?
C18B C19B H19C 109.8 . . ?
C18B C19B H19D 109.8 . . ?
H19C C19B H19D 108.2 . . ?
C20B C19B C18B 109.5(17) . . ?
C20B C19B H19C 109.8 . . ?
C20B C19B H19D 109.8 . . ?
C19B C20B H20C 108.7 . . ?
C19B C20B H20D 108.7 . . ?
H20C C20B H20D 107.6 . . ?
C21B C20B C19B 114(2) . . ?
C21B C20B H20C 108.7 . . ?
C21B C20B H20D 108.7 . . ?
C20B C21B H21C 109.3 . . ?
C20B C21B H21D 109.3 . . ?
C20B C21B C22B 111.8(19) . . ?
H21C C21B H21D 107.9 . . ?
C22B C21B H21C 109.3 . . ?
C22B C21B H21D 109.3 . . ?
C17B C22B C21B 109.5(15) . . ?
C17B C22B H22C 109.8 . . ?
C17B C22B H22D 109.8 . . ?
C21B C22B H22C 109.8 . . ?
C21B C22B H22D 109.8 . . ?
H22C C22B H22D 108.2 . . ?
C27 C28B H28C 108.8 . . ?
C27 C28B H28D 108.8 . . ?
H28C C28B H28D 107.7 . . ?
C29B C28B C27 113.8(16) . . ?
C29B C28B H28C 108.8 . . ?
C29B C28B H28D 108.8 . . ?
C28B C29B H29C 109.8 . . ?
C28B C29B H29D 109.8 . . ?
H29C C29B H29D 108.2 . . ?
C30B C29B C28B 110(2) . . ?
C30B C29B H29C 109.8 . . ?
C30B C29B H29D 109.8 . . ?
C29B C30B H30C 108.5 . . ?
C29B C30B H30D 108.5 . . ?
H30C C30B H30D 107.5 . . ?
C31B C30B C29B 115(2) . . ?
C31B C30B H30C 108.5 . . ?
C31B C30B H30D 108.5 . . ?
C30B C31B H31C 110.6 . . ?
C30B C31B H31D 110.6 . . ?
C30B C31B C32B 106(2) . . ?
H31C C31B H31D 108.8 . . ?
C32B C31B H31C 110.6 . . ?
C32B C31B H31D 110.6 . . ?
C27 C32B C31B 113.9(17) . . ?
C27 C32B H32C 108.8 . . ?
C27 C32B H32D 108.8 . . ?
C31B C32B H32C 108.8 . . ?
C31B C32B H32D 108.8 . . ?
H32C C32B H32D 107.7 . . ?
S7 C49B H49B 109.1 . . ?
C50B C49B S7 118.6(11) . . ?
C50B C49B H49B 109.1 . . ?
C54B C49B S7 98.4(12) . . ?
C54B C49B H49B 109.1 . . ?
C54B C49B C50B 112.0(15) . . ?
C49B C50B H50C 109.7 . . ?
C49B C50B H50D 109.7 . . ?
C49B C50B C51B 109.8(14) . . ?
H50C C50B H50D 108.2 . . ?
C51B C50B H50C 109.7 . . ?
C51B C50B H50D 109.7 . . ?
C50B C51B H51C 109.1 . . ?
C50B C51B H51D 109.1 . . ?
C50B C51B C52B 112.4(16) . . ?
H51C C51B H51D 107.9 . . ?
C52B C51B H51C 109.1 . . ?
C52B C51B H51D 109.1 . . ?
C51B C52B H52C 108.6 . . ?
C51B C52B H52D 108.6 . . ?
H52C C52B H52D 107.6 . . ?
C53B C52B C51B 114.5(19) . . ?
C53B C52B H52C 108.6 . . ?
C53B C52B H52D 108.6 . . ?
C52B C53B H53C 109.5 . . ?
C52B C53B H53D 109.5 . . ?
C52B C53B C54B 111(2) . . ?
H53C C53B H53D 108.1 . . ?
C54B C53B H53C 109.5 . . ?
C54B C53B H53D 109.5 . . ?
C49B C54B C53B 115.0(18) . . ?
C49B C54B H54C 108.5 . . ?
C49B C54B H54D 108.5 . . ?
C53B C54B H54C 108.5 . . ?
C53B C54B H54D 108.5 . . ?
H54C C54B H54D 107.5 . . ?
S8 C59B H59B 109.4 . . ?
C60B C59B S8 105.0(9) . . ?
C60B C59B H59B 109.4 . . ?
C60B C59B C64B 112.9(12) . . ?
C64B C59B S8 110.6(10) . . ?
C64B C59B H59B 109.4 . . ?
C59B C60B H60C 109.2 . . ?
C59B C60B H60D 109.2 . . ?
C59B C60B C61B 112.0(12) . . ?
H60C C60B H60D 107.9 . . ?
C61B C60B H60C 109.2 . . ?
C61B C60B H60D 109.2 . . ?
C60B C61B H61C 109.6 . . ?
C60B C61B H61D 109.6 . . ?
C60B C61B C62B 110.2(14) . . ?
H61C C61B H61D 108.1 . . ?
C62B C61B H61C 109.6 . . ?
C62B C61B H61D 109.6 . . ?
C61B C62B H62C 109.2 . . ?
C61B C62B H62D 109.2 . . ?
H62C C62B H62D 107.9 . . ?
C63B C62B C61B 112.2(14) . . ?
C63B C62B H62C 109.2 . . ?
C63B C62B H62D 109.2 . . ?
C62B C63B H63C 109.2 . . ?
C62B C63B H63D 109.2 . . ?
C62B C63B C64B 111.8(13) . . ?
H63C C63B H63D 107.9 . . ?
C64B C63B H63C 109.2 . . ?
C64B C63B H63D 109.2 . . ?
C59B C64B C63B 110.5(13) . . ?
C59B C64B H64C 109.5 . . ?
C59B C64B H64D 109.5 . . ?
C63B C64B H64C 109.5 . . ?
C63B C64B H64D 109.5 . . ?
H64C C64B H64D 108.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.7276(5) . ?
I1 Cu2 2.6870(5) . ?
I1 Cu3 2.6631(5) . ?
I2 Cu1 2.7264(5) . ?
I2 Cu2 2.6572(6) . ?
I2 Cu4 2.6801(6) . ?
I3 Cu1 2.6002(5) . ?
I3 Cu3 2.6244(6) . ?
I3 Cu4 2.8024(6) . ?
I4 Cu2 2.6722(5) . ?
I4 Cu3 2.7659(6) . ?
I4 Cu4 2.6250(6) . ?
I5 Cu5 2.6810(5) . ?
I5 Cu6 2.6785(5) . ?
I5 Cu7 2.6903(5) . ?
I6 Cu5 2.7616(5) . ?
I6 Cu6 2.6911(6) . ?
I6 Cu8 2.6147(6) . ?
I7 Cu5 2.6272(5) . ?
I7 Cu7 2.6129(6) . ?
I7 Cu8 2.8187(6) . ?
I8 Cu6 2.6368(6) . ?
I8 Cu7 2.6789(6) . ?
I8 Cu8 2.7058(6) . ?
Cu1 Cu2 2.7018(7) . ?
Cu1 Cu3 2.6030(7) . ?
Cu1 Cu4 2.7793(7) . ?
Cu1 S1 2.2895(10) . ?
Cu2 Cu3 2.7966(7) . ?
Cu2 Cu4 2.6763(7) . ?
Cu2 S8 2.3037(10) 1_444 ?
Cu3 Cu4 2.7236(7) . ?
Cu3 S2 2.2818(10) 1_655 ?
Cu4 S3 2.3047(11) . ?
Cu5 Cu6 2.8164(7) . ?
Cu5 Cu7 2.6480(7) . ?
Cu5 Cu8 2.6972(7) . ?
Cu5 S5 2.2906(10) . ?
Cu6 Cu7 2.7266(7) . ?
Cu6 Cu8 2.6693(7) . ?
Cu6 S4 2.3058(10) . ?
Cu7 Cu8 2.7517(7) . ?
Cu7 S6 2.2941(12) 1_655 ?
Cu8 S7 2.2972(10) . ?
S1 C7 1.821(4) . ?
S1 C1A 1.868(5) . ?
S1 C1B 1.799(13) . ?
S2 C10 1.821(4) . ?
S2 C11 1.825(4) . ?
S3 C23 1.833(5) . ?
S3 C17A 1.852(5) . ?
S3 C17B 1.919(16) . ?
S4 C26 1.820(5) . ?
S4 C27 1.817(4) . ?
S5 C33 1.825(4) . ?
S5 C39 1.822(4) . ?
S6 C42 1.832(4) . ?
S6 C43 1.816(5) . ?
S7 C55 1.805(5) . ?
S7 C49A 1.861(6) . ?
S7 C49B 1.848(16) . ?
S8 C58 1.811(5) . ?
S8 C59A 1.862(5) . ?
S8 C59B 1.823(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.455(5) . ?
C8 C9 1.180(6) . ?
C9 C10 1.463(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 1.0000 . ?
C11 C12 1.515(6) . ?
C11 C16 1.527(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.529(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.520(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.497(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.536(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.454(6) . ?
C24 C25 1.170(6) . ?
C25 C26 1.460(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 1.0000 . ?
C27 H27A 1.0000 . ?
C27 C28A 1.449(7) . ?
C27 C32A 1.514(9) . ?
C27 C28B 1.53(2) . ?
C27 C32B 1.426(19) . ?
C33 H33 1.0000 . ?
C33 C34 1.513(6) . ?
C33 C38 1.511(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.523(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.499(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.502(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.540(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.458(6) . ?
C40 C41 1.191(6) . ?
C41 C42 1.460(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43 1.0000 . ?
C43 C44 1.526(6) . ?
C43 C48 1.523(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.518(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.528(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.514(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.531(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.463(6) . ?
C56 C57 1.190(6) . ?
C57 C58 1.458(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C1A H1A 1.0000 . ?
C1A C2A 1.517(7) . ?
C1A C6A 1.535(7) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.544(13) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.513(15) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.534(10) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.532(9) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C17A H17A 1.0000 . ?
C17A C18A 1.520(7) . ?
C17A C22A 1.525(8) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.529(8) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.511(9) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.514(11) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.555(9) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A C29A 1.500(9) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.459(11) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30A C31A 1.545(10) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.522(10) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C49A H49A 1.0000 . ?
C49A C50A 1.481(9) . ?
C49A C54A 1.521(7) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C50A C51A 1.548(9) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51A C52A 1.518(10) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C52A C53A 1.483(10) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C53A C54A 1.532(8) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C59A H59A 1.0000 . ?
C59A C60A 1.516(8) . ?
C59A C64A 1.527(8) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C60A C61A 1.533(9) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.494(10) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C62A C63A 1.514(9) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C63A C64A 1.528(8) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C1B H1B 1.0000 . ?
C1B C2B 1.50(2) . ?
C1B C6B 1.52(2) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.53(4) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.54(4) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.48(2) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.51(2) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C17B H17B 1.0000 . ?
C17B C18B 1.49(2) . ?
C17B C22B 1.53(2) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C18B C19B 1.55(2) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C19B C20B 1.50(3) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C20B C21B 1.47(3) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.53(3) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C28B C29B 1.53(3) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C30B 1.51(3) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C30B C31B 1.47(3) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.56(3) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C49B H49B 1.0000 . ?
C49B C50B 1.50(2) . ?
C49B C54B 1.50(2) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C50B C51B 1.54(2) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C51B C52B 1.57(2) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C52B C53B 1.43(3) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C53B C54B 1.58(3) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C59B H59B 1.0000 . ?
C59B C60B 1.494(18) . ?
C59B C64B 1.52(2) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C60B C61B 1.51(2) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C62B 1.53(2) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C62B C63B 1.49(2) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C63B C64B 1.53(2) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C7 C8 -159.2(3) . . . . ?
Cu1 S1 C1A C2A 51.8(4) . . . . ?
Cu1 S1 C1A C6A 173.9(4) . . . . ?
Cu1 S1 C1B C2B -52.7(12) . . . . ?
Cu1 S1 C1B C6B -178.4(10) . . . . ?
Cu2 S8 C58 C57 158.9(3) 1_666 . . . ?
Cu2 S8 C59A C60A 174.5(4) 1_666 . . . ?
Cu2 S8 C59A C64A 48.2(5) 1_666 . . . ?
Cu2 S8 C59B C60B -98.6(9) 1_666 . . . ?
Cu2 S8 C59B C64B 23.5(12) 1_666 . . . ?
Cu3 S2 C10 C9 158.4(3) 1_455 . . . ?
Cu3 S2 C11 C12 -90.2(3) 1_455 . . . ?
Cu3 S2 C11 C16 34.4(4) 1_455 . . . ?
Cu4 S3 C23 C24 151.1(3) . . . . ?
Cu4 S3 C17A C18A 31.5(5) . . . . ?
Cu4 S3 C17A C22A -91.5(4) . . . . ?
Cu5 S5 C33 C34 85.0(3) . . . . ?
Cu5 S5 C33 C38 -39.2(4) . . . . ?
Cu5 S5 C39 C40 -172.1(3) . . . . ?
Cu6 S4 C26 C25 -165.2(3) . . . . ?
Cu6 S4 C27 C28A 174.5(4) . . . . ?
Cu6 S4 C27 C32A 45.7(5) . . . . ?
Cu6 S4 C27 C28B 99.2(9) . . . . ?
Cu6 S4 C27 C32B -36.3(12) . . . . ?
Cu7 S6 C42 C41 139.3(3) 1_455 . . . ?
Cu7 S6 C43 C44 172.4(3) 1_455 . . . ?
Cu7 S6 C43 C48 44.9(3) 1_455 . . . ?
Cu8 S7 C55 C56 -156.1(3) . . . . ?
Cu8 S7 C49A C50A -41.6(6) . . . . ?
Cu8 S7 C49A C54A -170.8(4) . . . . ?
Cu8 S7 C49B C50B -23.5(16) . . . . ?
Cu8 S7 C49B C54B 97.3(11) . . . . ?
S1 C1A C2A C3A 177.9(6) . . . . ?
S1 C1A C6A C5A -175.5(5) . . . . ?
S1 C1B C2B C3B -179(2) . . . . ?
S1 C1B C6B C5B 177.6(12) . . . . ?
S2 C11 C12 C13 -178.7(3) . . . . ?
S2 C11 C16 C15 -179.3(4) . . . . ?
S3 C17A C18A C19A -176.0(4) . . . . ?
S3 C17A C22A C21A -178.2(5) . . . . ?
S3 C17B C18B C19B 172.8(12) . . . . ?
S3 C17B C22B C21B -173.8(13) . . . . ?
S4 C27 C28A C29A 179.3(5) . . . . ?
S4 C27 C32A C31A -174.3(6) . . . . ?
S4 C27 C28B C29B 174.3(15) . . . . ?
S4 C27 C32B C31B -176.6(13) . . . . ?
S5 C33 C34 C35 177.5(3) . . . . ?
S5 C33 C38 C37 179.4(4) . . . . ?
S6 C43 C44 C45 175.4(3) . . . . ?
S6 C43 C48 C47 -177.4(3) . . . . ?
S7 C49A C50A C51A 178.1(6) . . . . ?
S7 C49A C54A C53A -177.2(4) . . . . ?
S7 C49B C50B C51B 168.0(12) . . . . ?
S7 C49B C54B C53B -178.3(17) . . . . ?
S8 C59A C60A C61A 178.6(5) . . . . ?
S8 C59A C64A C63A -178.5(5) . . . . ?
S8 C59B C60B C61B 175.8(11) . . . . ?
S8 C59B C64B C63B -170.6(10) . . . . ?
C7 S1 C1A C2A 153.8(4) . . . . ?
C7 S1 C1A C6A -84.1(4) . . . . ?
C7 S1 C1B C2B 64.8(12) . . . . ?
C7 S1 C1B C6B -60.9(12) . . . . ?
C10 S2 C11 C12 157.6(3) . . . . ?
C10 S2 C11 C16 -77.8(4) . . . . ?
C11 S2 C10 C9 -81.6(3) . . . . ?
C11 C12 C13 C14 -54.4(7) . . . . ?
C12 C11 C16 C15 -56.8(6) . . . . ?
C12 C13 C14 C15 54.9(8) . . . . ?
C13 C14 C15 C16 -55.7(7) . . . . ?
C14 C15 C16 C11 55.5(7) . . . . ?
C16 C11 C12 C13 56.7(5) . . . . ?
C23 S3 C17A C18A -74.8(4) . . . . ?
C23 S3 C17A C22A 162.3(4) . . . . ?
C26 S4 C27 C28A -79.2(5) . . . . ?
C26 S4 C27 C32A 152.0(5) . . . . ?
C26 S4 C27 C28B -154.5(9) . . . . ?
C26 S4 C27 C32B 70.0(12) . . . . ?
C27 S4 C26 C25 81.6(4) . . . . ?
C27 C28A C29A C30A 53.6(10) . . . . ?
C27 C28B C29B C30B 44(3) . . . . ?
C33 S5 C39 C40 70.2(4) . . . . ?
C33 C34 C35 C36 56.7(5) . . . . ?
C34 C33 C38 C37 56.5(6) . . . . ?
C34 C35 C36 C37 -56.4(6) . . . . ?
C35 C36 C37 C38 55.7(6) . . . . ?
C36 C37 C38 C33 -55.8(7) . . . . ?
C38 C33 C34 C35 -57.0(5) . . . . ?
C39 S5 C33 C34 -165.4(3) . . . . ?
C39 S5 C33 C38 70.4(4) . . . . ?
C42 S6 C43 C44 60.8(3) . . . . ?
C42 S6 C43 C48 -66.7(3) . . . . ?
C43 S6 C42 C41 -104.8(4) . . . . ?
C43 C44 C45 C46 56.1(6) . . . . ?
C44 C43 C48 C47 55.3(5) . . . . ?
C44 C45 C46 C47 -56.4(7) . . . . ?
C45 C46 C47 C48 55.0(6) . . . . ?
C46 C47 C48 C43 -54.6(5) . . . . ?
C48 C43 C44 C45 -55.8(5) . . . . ?
C55 S7 C49A C50A 65.9(6) . . . . ?
C55 S7 C49A C54A -63.3(5) . . . . ?
C55 S7 C49B C50B 73.5(14) . . . . ?
C55 S7 C49B C54B -165.7(12) . . . . ?
C58 S8 C59A C60A 62.5(5) . . . . ?
C58 S8 C59A C64A -63.8(5) . . . . ?
C58 S8 C59B C60B 156.1(10) . . . . ?
C58 S8 C59B C64B -81.8(10) . . . . ?
C1A S1 C7 C8 89.3(4) . . . . ?
C1A C2A C3A C4A -58.8(11) . . . . ?
C2A C1A C6A C5A -55.0(7) . . . . ?
C2A C3A C4A C5A 57.8(12) . . . . ?
C3A C4A C5A C6A -56.2(10) . . . . ?
C4A C5A C6A C1A 54.2(8) . . . . ?
C6A C1A C2A C3A 57.1(8) . . . . ?
C17A S3 C23 C24 -90.7(4) . . . . ?
C17A C18A C19A C20A 54.8(7) . . . . ?
C18A C17A C22A C21A 56.5(7) . . . . ?
C18A C19A C20A C21A -55.5(8) . . . . ?
C19A C20A C21A C22A 56.6(9) . . . . ?
C20A C21A C22A C17A -56.8(8) . . . . ?
C22A C17A C18A C19A -55.9(7) . . . . ?
C28A C27 C32A C31A 55.9(9) . . . . ?
C28A C29A C30A C31A -54.4(12) . . . . ?
C29A C30A C31A C32A 55.1(13) . . . . ?
C30A C31A C32A C27 -54.8(11) . . . . ?
C32A C27 C28A C29A -53.5(9) . . . . ?
C49A S7 C55 C56 90.0(4) . . . . ?
C49A C50A C51A C52A 55.9(11) . . . . ?
C50A C49A C54A C53A 52.5(8) . . . . ?
C50A C51A C52A C53A -58.1(11) . . . . ?
C51A C52A C53A C54A 58.5(9) . . . . ?
C52A C53A C54A C49A -54.8(8) . . . . ?
C54A C49A C50A C51A -53.7(9) . . . . ?
C59A S8 C58 C57 -88.4(4) . . . . ?
C59A C60A C61A C62A 55.6(8) . . . . ?
C60A C59A C64A C63A 55.6(8) . . . . ?
C60A C61A C62A C63A -56.8(9) . . . . ?
C61A C62A C63A C64A 57.0(8) . . . . ?
C62A C63A C64A C59A -56.3(9) . . . . ?
C64A C59A C60A C61A -54.6(8) . . . . ?
C1B S1 C7 C8 77.0(6) . . . . ?
C1B C2B C3B C4B 57(4) . . . . ?
C2B C1B C6B C5B 54.0(19) . . . . ?
C2B C3B C4B C5B -60(4) . . . . ?
C3B C4B C5B C6B 59(3) . . . . ?
C4B C5B C6B C1B -57(2) . . . . ?
C6B C1B C2B C3B -53(2) . . . . ?
C17B S3 C23 C24 -94.8(6) . . . . ?
C17B C18B C19B C20B -54(2) . . . . ?
C18B C17B C22B C21B -53(2) . . . . ?
C18B C19B C20B C21B 57(3) . . . . ?
C19B C20B C21B C22B -56(3) . . . . ?
C20B C21B C22B C17B 51(2) . . . . ?
C22B C17B C18B C19B 55(2) . . . . ?
C28B C27 C32B C31B 51(2) . . . . ?
C28B C29B C30B C31B -56(3) . . . . ?
C29B C30B C31B C32B 61(3) . . . . ?
C30B C31B C32B C27 -58(3) . . . . ?
C32B C27 C28B C29B -44(2) . . . . ?
C49B S7 C55 C56 86.8(6) . . . . ?
C49B C50B C51B C52B -54(2) . . . . ?
C50B C49B C54B C53B -53(2) . . . . ?
C50B C51B C52B C53B 53(3) . . . . ?
C51B C52B C53B C54B -48(3) . . . . ?
C52B C53B C54B C49B 49(3) . . . . ?
C54B C49B C50B C51B 54(2) . . . . ?
C59B S8 C58 C57 -79.4(5) . . . . ?
C59B C60B C61B C62B -54.5(18) . . . . ?
C60B C59B C64B C63B -53.3(17) . . . . ?
C60B C61B C62B C63B 55.1(19) . . . . ?
C61B C62B C63B C64B -54.9(19) . . . . ?
C62B C63B C64B C59B 53.2(17) . . . . ?
C64B C59B C60B C61B 55.1(17) . . . . ?
