#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:19:20 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292943 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/86/7248623.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_7248623
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                97.3254(10)
_cell_angle_beta                 104.5536(10)
_cell_angle_gamma                103.6389(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8439(4)
_cell_length_b                   18.8172(5)
_cell_length_c                   20.8187(6)
_cell_measurement_reflns_used    9511
_cell_measurement_temperature    200.0(1)
_cell_measurement_theta_max      29.852
_cell_measurement_theta_min      2.549
_cell_volume                     4277.4(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      200.0(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  0.0300
_diffrn_reflns_av_unetI/netI     0.0110
_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            386877
_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         2.148
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    5.066
_exptl_absorpt_correction_T_max  0.5644
_exptl_absorpt_correction_T_min  0.4840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0676 before and 0.0490 after correction.
The Ratio of minimum to maximum transmission is 0.8575.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.060
_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         1.431
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         19652
_refine_ls_number_restraints     737
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0309
_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)+(0.0223P)²+10.7421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17398
_reflns_number_total             19652
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00173g2.cif
_cod_data_source_block           CP1_200K
_cod_depositor_comments
'Adding full bibliography for 7248612--7248631.cif.'
_cod_database_code               7248623
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C64B-C59B = C64A-C59A = C64B-C63B = C64A-C63A = C63A-C62A = C63B-C62B = C62A-
 C61A = C62B-C61B = C61A-C60A = C61B-C60B = C60A-C59A = C60B-C59B = C54A-C49A =
 C50B-C49B = C54A-C53A = C51B-C50B = C53A-C52A = C52B-C51B = C52A-C51A = C53B-
 C52B = C51A-C50A = C54B-C53B = C50A-C49A = C54B-C49B = C32B-C27 = C32A-C27 =
 C32B-C31B = C31B-C30B = C30B-C29B = C29B-C28B = C28B-C27 = C32A-C31A = C31A-
 C30A = C30A-C29A = C29A-C28A = C28A-C27 = C22A-C17A = C22B-C17B = C22B-C21B =
 C21B-C20B = C21A-C20A = C20B-C19B = C20A-C19A = C18B-C17B = C19A-C18A = C18A-
 C17A = C19B-C18B = C6B-C1B = C6A-C1A = C6A-C5A = C6B-C5B = C5A-C4A = C5B-C4B =
 C4B-C3B = C4A-C3A = C3B-C2B = C3A-C2A = C2A-C1A = C2B-C1B
 1.5 with sigma of 0.05
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=
 Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(C6B)=Sof(H6BA)=
 Sof(H6BB)=1-FVAR(1)
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=
 Sof(H6AB)=FVAR(1)
 Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18C)=Sof(H18D)=Sof(C19B)=Sof(H19C)=
 Sof(H19D)=Sof(C20B)=Sof(H20C)=Sof(H20D)=Sof(C21B)=Sof(H21C)=Sof(H21D)=
 Sof(C22B)=Sof(H22C)=Sof(H22D)=1-FVAR(2)
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=Sof(H19A)=
 Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=Sof(H21B)=
 Sof(C22A)=Sof(H22A)=Sof(H22B)=FVAR(2)
 Sof(H27A)=Sof(C28B)=Sof(H28C)=Sof(H28D)=Sof(C29B)=Sof(H29C)=Sof(H29D)=
 Sof(C30B)=Sof(H30C)=Sof(H30D)=Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(C32B)=
 Sof(H32C)=Sof(H32D)=1-FVAR(3)
 Sof(H27)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(C29A)=Sof(H29A)=Sof(H29B)=
 Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=
 Sof(H32A)=Sof(H32B)=FVAR(3)
 Sof(C49B)=Sof(H49B)=Sof(C50B)=Sof(H50C)=Sof(H50D)=Sof(C51B)=Sof(H51C)=
 Sof(H51D)=Sof(C52B)=Sof(H52C)=Sof(H52D)=Sof(C53B)=Sof(H53C)=Sof(H53D)=
 Sof(C54B)=Sof(H54C)=Sof(H54D)=1-FVAR(4)
 Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50A)=Sof(H50B)=Sof(C51A)=Sof(H51A)=
 Sof(H51B)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(C53A)=Sof(H53A)=Sof(H53B)=
 Sof(C54A)=Sof(H54A)=Sof(H54B)=FVAR(4)
 Sof(C59B)=Sof(H59B)=Sof(C60B)=Sof(H60C)=Sof(H60D)=Sof(C61B)=Sof(H61C)=
 Sof(H61D)=Sof(C62B)=Sof(H62C)=Sof(H62D)=Sof(C63B)=Sof(H63C)=Sof(H63D)=
 Sof(C64B)=Sof(H64C)=Sof(H64D)=1-FVAR(5)
 Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(C61A)=Sof(H61A)=
 Sof(H61B)=Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(C63A)=Sof(H63A)=Sof(H63B)=
 Sof(C64A)=Sof(H64A)=Sof(H64B)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C1A(H1A), C1B(H1B), C11(H11), C17A(H17A), C17B(H17B), C27(H27), C27(H27A),
 C33(H33), C43(H43), C49A(H49A), C49B(H49B), C59A(H59A), C59B(H59B)
5.b Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C2B(H2BA,H2BB), C3A(H3AA,H3AB), C3B(H3BA,H3BB), C4A(H4AA,
 H4AB), C4B(H4BA,H4BB), C5A(H5AA,H5AB), C5B(H5BA,H5BB), C6A(H6AA,H6AB),
 C6B(H6BA,H6BB), C7(H7A,H7B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C18A(H18A,H18B), C18B(H18C,
 H18D), C19A(H19A,H19B), C19B(H19C,H19D), C20A(H20A,H20B), C20B(H20C,H20D),
 C21A(H21A,H21B), C21B(H21C,H21D), C22A(H22A,H22B), C22B(H22C,H22D), C23(H23A,
 H23B), C26(H26A,H26B), C28A(H28A,H28B), C28B(H28C,H28D), C29A(H29A,H29B),
 C29B(H29C,H29D), C30A(H30A,H30B), C30B(H30C,H30D), C31A(H31A,H31B), C31B(H31C,
 H31D), C32A(H32A,H32B), C32B(H32C,H32D), C34(H34A,H34B), C35(H35A,H35B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C42(H42A,H42B),
  C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,
 H48B), C50A(H50A,H50B), C50B(H50C,H50D), C51A(H51A,H51B), C51B(H51C,H51D),
 C52A(H52A,H52B), C52B(H52C,H52D), C53A(H53A,H53B), C53B(H53C,H53D), C54A(H54A,
 H54B), C54B(H54C,H54D), C55(H55A,H55B), C58(H58A,H58B), C60A(H60A,H60B),
 C60B(H60C,H60D), C61A(H61A,H61B), C61B(H61C,H61D), C62A(H62A,H62B), C62B(H62C,
 H62D), C63A(H63A,H63B), C63B(H63C,H63D), C64A(H64A,H64B), C64B(H64C,H64D)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2019/3
_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   0.476
_shelx_estimated_absorpt_t_max   0.676
_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 0.35148(2) -0.15401(2) -0.28622(2) 0.04404(6) Uani 1 1 d . . . . .
I2 I 0.22981(2) 0.05584(2) -0.29264(2) 0.04944(7) Uani 1 1 d . . . . .
I3 I 0.51755(3) 0.04447(2) -0.11526(2) 0.05045(7) Uani 1 1 d . . . . .
I4 I 0.58638(2) 0.04531(2) -0.32028(2) 0.05116(7) Uani 1 1 d . . . . .
I5 I 0.75826(2) 0.35221(2) 0.21297(2) 0.04379(6) Uani 1 1 d . . . . .
I6 I 0.67411(3) 0.56390(2) 0.18459(2) 0.05847(8) Uani 1 1 d . . . . .
I7 I 0.92051(3) 0.54600(2) 0.38487(2) 0.05114(7) Uani 1 1 d . . . . .
I8 I 1.04782(3) 0.54271(2) 0.20079(2) 0.06014(8) Uani 1 1 d . . . . .
Cu1 Cu 0.32446(5) -0.03220(3) -0.21207(3) 0.04889(12) Uani 1 1 d . . . . .
Cu2 Cu 0.35573(5) -0.02892(3) -0.33659(2) 0.04895(12) Uani 1 1 d . . . . .
Cu3 Cu 0.53848(5) -0.03489(3) -0.22281(3) 0.05200(12) Uani 1 1 d . . . . .
Cu4 Cu 0.47159(5) 0.09305(3) -0.23845(3) 0.05267(12) Uani 1 1 d . . . . .
Cu5 Cu 0.73437(5) 0.47741(3) 0.27867(3) 0.04886(12) Uani 1 1 d . . . . .
Cu6 Cu 0.81265(5) 0.47472(3) 0.16094(2) 0.05262(13) Uani 1 1 d . . . . .
Cu7 Cu 0.95531(5) 0.46477(3) 0.28401(3) 0.05206(12) Uani 1 1 d . . . . .
Cu8 Cu 0.89887(5) 0.59570(3) 0.26097(3) 0.05629(14) Uani 1 1 d . . . . .
S1 S 0.15698(9) -0.07347(6) -0.17652(5) 0.0494(2) Uani 1 1 d . . . . .
S2 S -0.28220(9) -0.06509(6) -0.19345(5) 0.0491(2) Uani 1 1 d . . . . .
S3 S 0.54167(11) 0.21744(6) -0.18742(6) 0.0585(3) Uani 1 1 d . . . . .
S4 S 0.74816(12) 0.42582(6) 0.04618(5) 0.0554(3) Uani 1 1 d . . . . .
S5 S 0.55603(10) 0.45173(6) 0.30673(5) 0.0501(2) Uani 1 1 d . . . . .
S6 S 0.12038(10) 0.42261(7) 0.32659(6) 0.0569(3) Uani 1 1 d . . . . .
S7 S 0.98908(12) 0.71871(6) 0.31259(5) 0.0567(3) Uani 1 1 d . . . . .
S8 S 1.24131(10) 0.92115(6) 0.55252(5) 0.0518(2) Uani 1 1 d . . . . .
C1A C 0.1720(6) -0.1541(3) -0.1328(3) 0.0480(15) Uani 0.705(8) 1 d D . P A 1
H1A H 0.169319 -0.197603 -0.166763 0.058 Uiso 0.705(8) 1 calc R U P A 1
C1B C 0.1915(12) -0.1107(8) -0.1020(7) 0.041(3) Uiso 0.295(8) 1 d D . P A 2
H1B H 0.247488 -0.069042 -0.064637 0.049 Uiso 0.295(8) 1 calc R U P A 2
C2A C 0.2936(6) -0.1313(4) -0.0786(3) 0.0541(16) Uani 0.705(8) 1 d D . P A 1
H2AA H 0.300769 -0.085917 -0.046275 0.065 Uiso 0.705(8) 1 calc R U P A 1
H2AB H 0.360800 -0.120730 -0.099343 0.065 Uiso 0.705(8) 1 calc R U P A 1
C2B C 0.2583(15) -0.1682(9) -0.1122(8) 0.050(4) Uiso 0.295(8) 1 d D . P A 2
H2BA H 0.328306 -0.146658 -0.128378 0.061 Uiso 0.295(8) 1 calc R U P A 2
H2BB H 0.203530 -0.211739 -0.147087 0.061 Uiso 0.295(8) 1 calc R U P A 2
C3A C 0.299(2) -0.1986(13) -0.0412(12) 0.068(4) Uani 0.705(8) 1 d D . P A 1
H3AA H 0.302104 -0.241740 -0.072563 0.082 Uiso 0.705(8) 1 calc R U P A 1
H3AB H 0.373260 -0.184232 -0.002232 0.082 Uiso 0.705(8) 1 calc R U P A 1
C3B C 0.303(4) -0.193(3) -0.047(3) 0.061(10) Uiso 0.295(8) 1 d D . P A 2
H3BA H 0.339503 -0.233637 -0.056410 0.073 Uiso 0.295(8) 1 calc R U P A 2
H3BB H 0.368961 -0.150645 -0.015916 0.073 Uiso 0.295(8) 1 calc R U P A 2
C4A C 0.1873(14) -0.2203(10) -0.0164(9) 0.100(5) Uani 0.705(8) 1 d D . P A 1
H4AA H 0.192320 -0.263325 0.006028 0.120 Uiso 0.705(8) 1 calc R U P A 1
H4AB H 0.190426 -0.178235 0.018420 0.120 Uiso 0.705(8) 1 calc R U P A 1
C4B C 0.215(2) -0.2197(17) -0.0077(15) 0.057(6) Uiso 0.295(8) 1 d D . P A 2
H4BA H 0.259352 -0.209837 0.041165 0.069 Uiso 0.295(8) 1 calc R U P A 2
H4BB H 0.178006 -0.274122 -0.023113 0.069 Uiso 0.295(8) 1 calc R U P A 2
C5A C 0.0821(8) -0.2380(5) -0.0624(5) 0.089(3) Uani 0.705(8) 1 d D . P A 1
H5AA H 0.016900 -0.248301 -0.040130 0.106 Uiso 0.705(8) 1 calc R U P A 1
H5AB H 0.073265 -0.284282 -0.094019 0.106 Uiso 0.705(8) 1 calc R U P A 1
C5B C 0.1102(16) -0.1768(10) -0.0193(9) 0.064(5) Uiso 0.295(8) 1 d D . P A 2
H5BA H 0.034177 -0.212909 -0.019591 0.077 Uiso 0.295(8) 1 calc R U P A 2
H5BB H 0.131955 -0.136804 0.021108 0.077 Uiso 0.295(8) 1 calc R U P A 2
C6A C 0.0657(7) -0.1760(6) -0.1031(4) 0.071(2) Uani 0.705(8) 1 d D . P A 1
H6AA H -0.011596 -0.194170 -0.140211 0.085 Uiso 0.705(8) 1 calc R U P A 1
H6AB H 0.062039 -0.131871 -0.073172 0.085 Uiso 0.705(8) 1 calc R U P A 1
C6B C 0.0803(16) -0.1418(10) -0.0807(9) 0.050(4) Uiso 0.295(8) 1 d D . P A 2
H6BA H 0.019695 -0.179795 -0.118694 0.060 Uiso 0.295(8) 1 calc R U P A 2
H6BB H 0.043738 -0.101205 -0.070190 0.060 Uiso 0.295(8) 1 calc R U P A 2
C7 C 0.0525(4) -0.1312(3) -0.2555(3) 0.0607(12) Uani 1 1 d . . . . .
H7A H 0.066793 -0.107201 -0.293471 0.073 Uiso 1 1 calc R U . . .
H7B H 0.069780 -0.180175 -0.261976 0.073 Uiso 1 1 calc R U . . .
C8 C -0.0740(4) -0.1432(3) -0.2578(2) 0.0561(10) Uani 1 1 d . . . . .
C9 C -0.1761(4) -0.1469(3) -0.2607(2) 0.0558(10) Uani 1 1 d . . . . .
C10 C -0.2969(4) -0.1414(3) -0.2609(2) 0.0607(12) Uani 1 1 d . . . . .
H10A H -0.345211 -0.188789 -0.253747 0.073 Uiso 1 1 calc R U . . .
H10B H -0.339263 -0.132196 -0.305120 0.073 Uiso 1 1 calc R U . . .
C11 C -0.2593(4) -0.1105(3) -0.1206(2) 0.0544(10) Uani 1 1 d . . . . .
H11 H -0.203387 -0.141926 -0.125399 0.065 Uiso 1 1 calc R U . . .
C12 C -0.1967(5) -0.0505(3) -0.0571(2) 0.0708(13) Uani 1 1 d . . . . .
H12A H -0.248735 -0.017142 -0.052253 0.085 Uiso 1 1 calc R U . . .
H12B H -0.118968 -0.020021 -0.060779 0.085 Uiso 1 1 calc R U . . .
C13 C -0.1725(6) -0.0859(5) 0.0050(3) 0.096(2) Uani 1 1 d . . . . .
H13A H -0.112394 -0.114139 0.002709 0.115 Uiso 1 1 calc R U . . .
H13B H -0.137588 -0.046244 0.046313 0.115 Uiso 1 1 calc R U . . .
C14 C -0.2877(8) -0.1379(5) 0.0095(4) 0.120(3) Uani 1 1 d . . . . .
H14A H -0.267796 -0.162636 0.048411 0.144 Uiso 1 1 calc R U . . .
H14B H -0.343657 -0.108515 0.017690 0.144 Uiso 1 1 calc R U . . .
C15 C -0.3501(7) -0.1961(5) -0.0536(4) 0.112(2) Uani 1 1 d . . . . .
H15A H -0.427404 -0.226837 -0.049532 0.134 Uiso 1 1 calc R U . . .
H15B H -0.298245 -0.229395 -0.058989 0.134 Uiso 1 1 calc R U . . .
C16 C -0.3767(5) -0.1610(3) -0.1165(3) 0.0715(14) Uani 1 1 d . . . . .
H16A H -0.413134 -0.200747 -0.157719 0.086 Uiso 1 1 calc R U . . .
H16B H -0.435205 -0.131763 -0.113594 0.086 Uiso 1 1 calc R U . . .
C17A C 0.5068(6) 0.2850(3) -0.2415(3) 0.0448(15) Uani 0.648(7) 1 d D . P B 1
H17A H 0.502373 0.330118 -0.212179 0.054 Uiso 0.648(7) 1 calc R U P B 1
C17B C 0.5596(13) 0.2654(7) -0.2615(7) 0.054(3) Uiso 0.352(7) 1 d D . P B 2
H17B H 0.628069 0.253290 -0.276328 0.064 Uiso 0.352(7) 1 calc R U P B 2
C18A C 0.3881(6) 0.2554(4) -0.2990(3) 0.0528(17) Uani 0.648(7) 1 d D . P B 1
H18A H 0.388162 0.208321 -0.326223 0.063 Uiso 0.648(7) 1 calc R U P B 1
H18B H 0.318973 0.244510 -0.279725 0.063 Uiso 0.648(7) 1 calc R U P B 1
C18B C 0.4491(16) 0.2381(10) -0.3191(8) 0.075(4) Uiso 0.352(7) 1 d D . P B 2
H18C H 0.378242 0.243122 -0.303715 0.090 Uiso 0.352(7) 1 calc R U P B 2
H18D H 0.436475 0.184606 -0.336830 0.090 Uiso 0.352(7) 1 calc R U P B 2
C19A C 0.3720(7) 0.3117(4) -0.3444(4) 0.063(2) Uani 0.648(7) 1 d D . P B 1
H19A H 0.298055 0.289392 -0.383210 0.076 Uiso 0.648(7) 1 calc R U P B 1
H19B H 0.360911 0.356221 -0.318661 0.076 Uiso 0.648(7) 1 calc R U P B 1
C19B C 0.4583(18) 0.2822(10) -0.3757(9) 0.083(5) Uiso 0.352(7) 1 d D . P B 2
H19C H 0.522982 0.272449 -0.394868 0.100 Uiso 0.352(7) 1 calc R U P B 2
H19D H 0.380552 0.265521 -0.412385 0.100 Uiso 0.352(7) 1 calc R U P B 2
C20A C 0.4811(9) 0.3349(6) -0.3705(5) 0.072(2) Uani 0.648(7) 1 d D . P B 1
H20A H 0.487089 0.291136 -0.399930 0.086 Uiso 0.648(7) 1 calc R U P B 1
H20B H 0.469228 0.372983 -0.398302 0.086 Uiso 0.648(7) 1 calc R U P B 1
C20B C 0.4872(19) 0.3653(11) -0.3479(10) 0.080(6) Uiso 0.352(7) 1 d D . P B 2
H20C H 0.497863 0.393345 -0.384154 0.096 Uiso 0.352(7) 1 calc R U P B 2
H20D H 0.418395 0.375566 -0.333202 0.096 Uiso 0.352(7) 1 calc R U P B 2
C21A C 0.5966(9) 0.3659(5) -0.3145(5) 0.072(2) Uani 0.648(7) 1 d D . P B 1
H21A H 0.594154 0.412271 -0.287145 0.086 Uiso 0.648(7) 1 calc R U P B 1
H21B H 0.665707 0.378402 -0.333658 0.086 Uiso 0.648(7) 1 calc R U P B 1
C21B C 0.601(2) 0.3915(12) -0.2892(10) 0.083(6) Uiso 0.352(7) 1 d D . P B 2
H21C H 0.614433 0.445175 -0.271350 0.100 Uiso 0.352(7) 1 calc R U P B 2
H21D H 0.670341 0.386342 -0.305613 0.100 Uiso 0.352(7) 1 calc R U P B 2
C22A C 0.6148(7) 0.3074(4) -0.2686(4) 0.064(2) Uani 0.648(7) 1 d D . P B 1
H22A H 0.624048 0.262755 -0.295149 0.076 Uiso 0.648(7) 1 calc R U P B 1
H22B H 0.689738 0.329104 -0.230327 0.076 Uiso 0.648(7) 1 calc R U P B 1
C22B C 0.5969(14) 0.3494(8) -0.2319(8) 0.067(4) Uiso 0.352(7) 1 d D . P B 2
H22C H 0.537618 0.361397 -0.209248 0.080 Uiso 0.352(7) 1 calc R U P B 2
H22D H 0.677856 0.364081 -0.197949 0.080 Uiso 0.352(7) 1 calc R U P B 2
C23 C 0.4300(5) 0.2288(3) -0.1433(3) 0.0708(14) Uani 1 1 d . . . . .
H23A H 0.362603 0.241561 -0.174197 0.085 Uiso 1 1 calc R U . . .
H23B H 0.395975 0.180964 -0.130980 0.085 Uiso 1 1 calc R U . . .
C24 C 0.4819(5) 0.2866(2) -0.0826(2) 0.0611(12) Uani 1 1 d . . . . .
C25 C 0.5285(5) 0.3311(3) -0.0318(2) 0.0626(12) Uani 1 1 d . . . . .
C26 C 0.5874(5) 0.3830(3) 0.0327(2) 0.0708(14) Uani 1 1 d . . . . .
H26A H 0.577836 0.356122 0.069766 0.085 Uiso 1 1 calc R U . . .
H26B H 0.545979 0.422804 0.035057 0.085 Uiso 1 1 calc R U . . .
C27 C 0.7422(6) 0.5000(3) -0.0011(3) 0.0719(14) Uani 1 1 d D . . . .
H27 H 0.674899 0.519743 0.007606 0.086 Uiso 0.753(7) 1 calc R U P C 1
H27A H 0.680468 0.472305 -0.044828 0.086 Uiso 0.247(7) 1 calc R U P C 2
C28A C 0.7111(8) 0.4777(5) -0.0740(3) 0.084(3) Uani 0.753(7) 1 d D . P C 1
H28A H 0.630660 0.440235 -0.090793 0.101 Uiso 0.753(7) 1 calc R U P C 1
H28B H 0.771559 0.453872 -0.085451 0.101 Uiso 0.753(7) 1 calc R U P C 1
C28B C 0.859(2) 0.5128(15) -0.0217(14) 0.086(7) Uiso 0.247(7) 1 d D . P C 2
H28C H 0.929819 0.531178 0.019395 0.103 Uiso 0.247(7) 1 calc R U P C 2
H28D H 0.863618 0.464824 -0.045233 0.103 Uiso 0.247(7) 1 calc R U P C 2
C29A C 0.7076(10) 0.5417(6) -0.1090(4) 0.116(4) Uani 0.753(7) 1 d D . P C 1
H29A H 0.694465 0.524023 -0.157857 0.139 Uiso 0.753(7) 1 calc R U P C 1
H29B H 0.637302 0.559582 -0.104262 0.139 Uiso 0.753(7) 1 calc R U P C 1
C29B C 0.866(3) 0.5690(14) -0.0681(14) 0.084(7) Uiso 0.247(7) 1 d D . P C 2
H29C H 0.951261 0.588748 -0.067831 0.101 Uiso 0.247(7) 1 calc R U P C 2
H29D H 0.817456 0.543702 -0.114983 0.101 Uiso 0.247(7) 1 calc R U P C 2
C30A C 0.8162(11) 0.6036(6) -0.0836(4) 0.100(3) Uani 0.753(7) 1 d D . P C 1
H30A H 0.804047 0.645438 -0.106405 0.120 Uiso 0.753(7) 1 calc R U P C 1
H30B H 0.884721 0.588300 -0.094495 0.120 Uiso 0.753(7) 1 calc R U P C 1
C30B C 0.819(2) 0.6324(15) -0.0459(19) 0.084(8) Uiso 0.247(7) 1 d D . P C 2
H30C H 0.873384 0.660951 -0.001143 0.101 Uiso 0.247(7) 1 calc R U P C 2
H30D H 0.820698 0.666346 -0.078445 0.101 Uiso 0.247(7) 1 calc R U P C 2
C31A C 0.8483(15) 0.6303(5) -0.0063(5) 0.145(6) Uani 0.753(7) 1 d D . P C 1
H31A H 0.926929 0.669575 0.010170 0.174 Uiso 0.753(7) 1 calc R U P C 1
H31B H 0.785055 0.651730 0.004587 0.174 Uiso 0.753(7) 1 calc R U P C 1
C31B C 0.696(3) 0.6085(19) -0.0409(17) 0.115(11) Uiso 0.247(7) 1 d D . P C 2
H31C H 0.639295 0.579343 -0.085032 0.138 Uiso 0.247(7) 1 calc R U P C 2
H31D H 0.667720 0.652395 -0.027858 0.138 Uiso 0.247(7) 1 calc R U P C 2
C32A C 0.8567(11) 0.5646(5) 0.0279(4) 0.119(4) Uani 0.753(7) 1 d D . P C 1
H32A H 0.869880 0.580391 0.077068 0.143 Uiso 0.753(7) 1 calc R U P C 1
H32B H 0.927294 0.547861 0.021918 0.143 Uiso 0.753(7) 1 calc R U P C 1
C32B C 0.698(2) 0.5595(12) 0.0140(11) 0.069(6) Uiso 0.247(7) 1 d D . P C 2
H32C H 0.749255 0.590410 0.058452 0.083 Uiso 0.247(7) 1 calc R U P C 2
H32D H 0.614423 0.540627 0.017253 0.083 Uiso 0.247(7) 1 calc R U P C 2
C33 C 0.5608(4) 0.4073(2) 0.3797(2) 0.0513(9) Uani 1 1 d . . . . .
H33 H 0.475307 0.381396 0.377223 0.062 Uiso 1 1 calc R U . . .
C34 C 0.6121(5) 0.4671(3) 0.4432(2) 0.0628(12) Uani 1 1 d . . . . .
H34A H 0.562076 0.502555 0.441525 0.075 Uiso 1 1 calc R U . . .
H34B H 0.695818 0.495099 0.446102 0.075 Uiso 1 1 calc R U . . .
C35 C 0.6134(6) 0.4321(3) 0.5056(3) 0.0756(15) Uani 1 1 d . . . . .
H35A H 0.650937 0.471683 0.546887 0.091 Uiso 1 1 calc R U . . .
H35B H 0.528845 0.408336 0.504684 0.091 Uiso 1 1 calc R U . . .
C36 C 0.6821(7) 0.3755(4) 0.5081(3) 0.098(2) Uani 1 1 d . . . . .
H36A H 0.678349 0.352513 0.548028 0.117 Uiso 1 1 calc R U . . .
H36B H 0.768404 0.400142 0.513307 0.117 Uiso 1 1 calc R U . . .
C37 C 0.6318(8) 0.3159(4) 0.4454(3) 0.108(3) Uani 1 1 d . . . . .
H37A H 0.548117 0.287927 0.442540 0.129 Uiso 1 1 calc R U . . .
H37B H 0.681965 0.280513 0.447680 0.129 Uiso 1 1 calc R U . . .
C38 C 0.6303(6) 0.3499(3) 0.3813(3) 0.0770(16) Uani 1 1 d . . . . .
H38A H 0.714617 0.373452 0.381619 0.092 Uiso 1 1 calc R U . . .
H38B H 0.591753 0.310015 0.340300 0.092 Uiso 1 1 calc R U . . .
C39 C 0.4556(4) 0.3746(3) 0.2395(2) 0.0661(13) Uani 1 1 d . . . . .
H39A H 0.455900 0.387626 0.194930 0.079 Uiso 1 1 calc R U . . .
H39B H 0.485179 0.329776 0.242588 0.079 Uiso 1 1 calc R U . . .
C40 C 0.3320(4) 0.3584(3) 0.2451(2) 0.0641(12) Uani 1 1 d . . . . .
C41 C 0.2334(4) 0.3511(3) 0.2519(2) 0.0599(11) Uani 1 1 d . . . . .
C42 C 0.1134(4) 0.3484(3) 0.2588(3) 0.0648(13) Uani 1 1 d . . . . .
H42A H 0.077269 0.299404 0.268566 0.078 Uiso 1 1 calc R U . . .
H42B H 0.060377 0.353489 0.215551 0.078 Uiso 1 1 calc R U . . .
C43 C 0.1014(4) 0.3767(3) 0.3960(3) 0.0610(11) Uani 1 1 d . . . . .
H43 H 0.110601 0.416958 0.434806 0.073 Uiso 1 1 calc R U . . .
C44 C 0.2011(5) 0.3398(3) 0.4193(3) 0.0775(15) Uani 1 1 d . . . . .
H44A H 0.281341 0.376892 0.430609 0.093 Uiso 1 1 calc R U . . .
H44B H 0.196443 0.299468 0.382380 0.093 Uiso 1 1 calc R U . . .
C45 C 0.1876(6) 0.3071(4) 0.4818(3) 0.096(2) Uani 1 1 d . . . . .
H45A H 0.250276 0.280649 0.494917 0.115 Uiso 1 1 calc R U . . .
H45B H 0.201024 0.348204 0.520126 0.115 Uiso 1 1 calc R U . . .
C46 C 0.0631(6) 0.2535(4) 0.4682(4) 0.101(2) Uani 1 1 d . . . . .
H46A H 0.053003 0.209882 0.433113 0.122 Uiso 1 1 calc R U . . .
H46B H 0.056297 0.235454 0.510088 0.122 Uiso 1 1 calc R U . . .
C47 C -0.0363(6) 0.2899(3) 0.4449(3) 0.0774(15) Uani 1 1 d . . . . .
H47A H -0.032226 0.329938 0.481879 0.093 Uiso 1 1 calc R U . . .
H47B H -0.116359 0.252472 0.433502 0.093 Uiso 1 1 calc R U . . .
C48 C -0.0237(4) 0.3231(3) 0.3823(2) 0.0624(12) Uani 1 1 d . . . . .
H48A H -0.037643 0.282256 0.343667 0.075 Uiso 1 1 calc R U . . .
H48B H -0.086235 0.349779 0.369733 0.075 Uiso 1 1 calc R U . . .
C49A C 0.9800(10) 0.7755(4) 0.2449(4) 0.064(2) Uani 0.612(8) 1 d D . P D 1
H49A H 0.893018 0.775573 0.229074 0.077 Uiso 0.612(8) 1 calc R U P D 1
C49B C 1.0512(11) 0.7830(6) 0.2612(6) 0.044(3) Uiso 0.388(8) 1 d D . P D 2
H49B H 1.120335 0.824381 0.292278 0.052 Uiso 0.388(8) 1 calc R U P D 2
C50A C 1.0082(14) 0.7439(5) 0.1845(5) 0.099(4) Uani 0.612(8) 1 d D . P D 1
H50A H 0.953224 0.693015 0.165093 0.119 Uiso 0.612(8) 1 calc R U P D 1
H50B H 1.092715 0.740322 0.197349 0.119 Uiso 0.612(8) 1 calc R U P D 1
C50B C 0.9453(15) 0.8137(10) 0.2368(8) 0.079(4) Uiso 0.388(8) 1 d D . P D 2
H50C H 0.928214 0.839280 0.276390 0.094 Uiso 0.388(8) 1 calc R U P D 2
H50D H 0.872502 0.771881 0.212166 0.094 Uiso 0.388(8) 1 calc R U P D 2
C51A C 0.9931(15) 0.7935(7) 0.1308(5) 0.125(6) Uani 0.612(8) 1 d D . P D 1
H51A H 1.015174 0.772712 0.091042 0.150 Uiso 0.612(8) 1 calc R U P D 1
H51B H 0.907317 0.794314 0.115411 0.150 Uiso 0.612(8) 1 calc R U P D 1
C51B C 0.9693(19) 0.8700(11) 0.1890(9) 0.090(5) Uiso 0.388(8) 1 d D . P D 2
H51C H 0.893074 0.882487 0.168839 0.108 Uiso 0.388(8) 1 calc R U P D 2
H51D H 1.030235 0.916648 0.216048 0.108 Uiso 0.388(8) 1 calc R U P D 2
C52A C 1.0747(13) 0.8727(5) 0.1612(6) 0.086(3) Uani 0.612(8) 1 d D . P D 1
H52A H 1.160763 0.872240 0.175206 0.103 Uiso 0.612(8) 1 calc R U P D 1
H52B H 1.065009 0.904531 0.126912 0.103 Uiso 0.612(8) 1 calc R U P D 1
C52B C 1.0122(16) 0.8401(11) 0.1356(8) 0.071(4) Uiso 0.388(8) 1 d D . P D 2
H52C H 1.036443 0.879824 0.110727 0.085 Uiso 0.388(8) 1 calc R U P D 2
H52D H 0.945017 0.799620 0.103279 0.085 Uiso 0.388(8) 1 calc R U P D 2
C53A C 1.0414(10) 0.9033(5) 0.2202(5) 0.076(3) Uani 0.612(8) 1 d D . P D 1
H53A H 0.956852 0.906492 0.205071 0.091 Uiso 0.612(8) 1 calc R U P D 1
H53B H 1.095002 0.954496 0.239946 0.091 Uiso 0.612(8) 1 calc R U P D 1
C53B C 1.1207(12) 0.8093(7) 0.1618(7) 0.063(3) Uiso 0.388(8) 1 d D . P D 2
H53C H 1.141903 0.785566 0.122975 0.076 Uiso 0.388(8) 1 calc R U P D 2
H53D H 1.191997 0.850937 0.188943 0.076 Uiso 0.388(8) 1 calc R U P D 2
C54A C 1.0515(8) 0.8561(4) 0.2750(4) 0.060(2) Uani 0.612(8) 1 d D . P D 1
H54A H 1.137930 0.859121 0.295521 0.072 Uiso 0.612(8) 1 calc R U P D 1
H54B H 1.019908 0.875963 0.311085 0.072 Uiso 0.612(8) 1 calc R U P D 1
C54B C 1.0912(12) 0.7521(8) 0.2055(7) 0.056(3) Uiso 0.388(8) 1 d D . P D 2
H54C H 1.026401 0.707798 0.176953 0.068 Uiso 0.388(8) 1 calc R U P D 2
H54D H 1.164201 0.735836 0.224209 0.068 Uiso 0.388(8) 1 calc R U P D 2
C55 C 1.1428(5) 0.7149(3) 0.3492(3) 0.0732(15) Uani 1 1 d . . . . .
H55A H 1.139500 0.666974 0.364582 0.088 Uiso 1 1 calc R U . . .
H55B H 1.184700 0.715636 0.313603 0.088 Uiso 1 1 calc R U . . .
C56 C 1.2151(5) 0.7763(2) 0.4067(2) 0.0585(11) Uani 1 1 d . . . . .
C57 C 1.2726(5) 0.8234(3) 0.4544(2) 0.0587(11) Uani 1 1 d . . . . .
C58 C 1.3389(5) 0.8799(3) 0.5151(2) 0.0690(13) Uani 1 1 d . . . . .
H58A H 1.397471 0.919709 0.503763 0.083 Uiso 1 1 calc R U . . .
H58B H 1.385947 0.857061 0.548810 0.083 Uiso 1 1 calc R U . . .
C59A C 1.2161(6) 1.0013(4) 0.5134(3) 0.0479(15) Uani 0.687(9) 1 d D . P E 1
H59A H 1.161385 1.022440 0.534859 0.057 Uiso 0.687(9) 1 calc R U P E 1
C59B C 1.2349(12) 0.9798(8) 0.4884(8) 0.044(3) Uiso 0.313(9) 1 d D . P E 2
H59B H 1.230579 0.948951 0.444500 0.053 Uiso 0.313(9) 1 calc R U P E 2
C60A C 1.1504(7) 0.9764(4) 0.4381(3) 0.065(2) Uani 0.687(9) 1 d D . P E 1
H60A H 1.071759 0.939077 0.431039 0.078 Uiso 0.687(9) 1 calc R U P E 1
H60B H 1.199896 0.952734 0.415066 0.078 Uiso 0.687(9) 1 calc R U P E 1
C60B C 1.1167(15) 1.0002(10) 0.4805(9) 0.066(5) Uiso 0.313(9) 1 d D . P E 2
H60C H 1.114290 1.023381 0.525373 0.079 Uiso 0.313(9) 1 calc R U P E 2
H60D H 1.048071 0.954275 0.463164 0.079 Uiso 0.313(9) 1 calc R U P E 2
C61A C 1.1286(10) 1.0434(6) 0.4076(5) 0.080(3) Uani 0.687(9) 1 d D . P E 1
H61A H 1.090925 1.026948 0.358111 0.096 Uiso 0.687(9) 1 calc R U P E 1
H61B H 1.070724 1.062834 0.426796 0.096 Uiso 0.687(9) 1 calc R U P E 1
C61B C 1.102(2) 1.0539(12) 0.4324(11) 0.071(6) Uiso 0.313(9) 1 d D . P E 2
H61C H 1.090674 1.028085 0.385822 0.085 Uiso 0.313(9) 1 calc R U P E 2
H61D H 1.027916 1.070044 0.432541 0.085 Uiso 0.313(9) 1 calc R U P E 2
C62A C 1.2411(9) 1.1040(5) 0.4208(4) 0.079(2) Uani 0.687(9) 1 d D . P E 1
H62A H 1.221334 1.146601 0.401648 0.094 Uiso 0.687(9) 1 calc R U P E 1
H62B H 1.296064 1.086250 0.397881 0.094 Uiso 0.687(9) 1 calc R U P E 1
C62B C 1.2096(15) 1.1208(9) 0.4524(10) 0.064(4) Uiso 0.313(9) 1 d D . P E 2
H62C H 1.213655 1.150363 0.496298 0.077 Uiso 0.313(9) 1 calc R U P E 2
H62D H 1.199908 1.152606 0.418156 0.077 Uiso 0.313(9) 1 calc R U P E 2
C63A C 1.3049(9) 1.1296(4) 0.4956(4) 0.075(3) Uani 0.687(9) 1 d D . P E 1
H63A H 1.252544 1.150850 0.518174 0.091 Uiso 0.687(9) 1 calc R U P E 1
H63B H 1.381245 1.169101 0.502831 0.091 Uiso 0.687(9) 1 calc R U P E 1
C63B C 1.3258(14) 1.0999(9) 0.4588(9) 0.059(4) Uiso 0.313(9) 1 d D . P E 2
H63C H 1.395175 1.145443 0.476636 0.071 Uiso 0.313(9) 1 calc R U P E 2
H63D H 1.327341 1.077510 0.413489 0.071 Uiso 0.313(9) 1 calc R U P E 2
C64A C 1.3336(8) 1.0640(5) 0.5270(5) 0.059(2) Uani 0.687(9) 1 d D . P E 1
H64A H 1.391268 1.045172 0.507217 0.071 Uiso 0.687(9) 1 calc R U P E 1
H64B H 1.372036 1.080904 0.576473 0.071 Uiso 0.687(9) 1 calc R U P E 1
C64B C 1.3400(19) 1.0445(11) 0.5060(10) 0.058(5) Uiso 0.313(9) 1 d D . P E 2
H64C H 1.412481 1.027557 0.504432 0.069 Uiso 0.313(9) 1 calc R U P E 2
H64D H 1.353789 1.070173 0.553013 0.069 Uiso 0.313(9) 1 calc R U P E 2
loop_
_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 60.164(16) . . ?
Cu3 I1 Cu1 57.927(17) . . ?
Cu3 I1 Cu2 63.354(17) . . ?
Cu2 I2 Cu1 60.563(17) . . ?
Cu2 I2 Cu4 60.548(17) . . ?
Cu4 I2 Cu1 61.981(17) . . ?
Cu1 I3 Cu3 59.939(17) . . ?
Cu1 I3 Cu4 62.013(17) . . ?
Cu3 I3 Cu4 60.501(17) . . ?
Cu2 I4 Cu3 62.219(16) . . ?
Cu4 I4 Cu2 60.981(17) . . ?
Cu4 I4 Cu3 60.903(17) . . ?
Cu5 I5 Cu6 63.675(17) . . ?
Cu5 I5 Cu7 59.303(17) . . ?
Cu6 I5 Cu7 61.488(17) . . ?
Cu6 I6 Cu5 62.420(17) . . ?
Cu8 I6 Cu5 60.675(17) . . ?
Cu8 I6 Cu6 60.643(18) . . ?
Cu5 I7 Cu8 59.771(17) . . ?
Cu7 I7 Cu5 61.000(18) . . ?
Cu7 I7 Cu8 61.031(18) . . ?
Cu6 I8 Cu7 62.152(17) . . ?
Cu6 I8 Cu8 60.241(18) . . ?
Cu7 I8 Cu8 61.882(18) . . ?
I1 Cu1 I2 111.78(2) . . ?
I1 Cu1 Cu4 106.90(2) . . ?
I2 Cu1 Cu4 58.158(17) . . ?
I3 Cu1 I1 114.69(2) . . ?
I3 Cu1 I2 111.94(2) . . ?
I3 Cu1 Cu2 112.35(2) . . ?
I3 Cu1 Cu3 60.563(18) . . ?
I3 Cu1 Cu4 62.523(17) . . ?
Cu2 Cu1 I1 59.281(16) . . ?
Cu2 Cu1 I2 58.320(17) . . ?
Cu2 Cu1 Cu4 58.511(18) . . ?
Cu3 Cu1 I1 59.880(18) . . ?
Cu3 Cu1 I2 110.63(2) . . ?
Cu3 Cu1 Cu2 63.72(2) . . ?
Cu3 Cu1 Cu4 60.86(2) . . ?
S1 Cu1 I1 106.53(3) . . ?
S1 Cu1 I2 96.29(3) . . ?
S1 Cu1 I3 114.08(3) . . ?
S1 Cu1 Cu2 132.84(4) . . ?
S1 Cu1 Cu3 152.70(4) . . ?
S1 Cu1 Cu4 143.75(4) . . ?
I1 Cu2 Cu1 60.555(17) . . ?
I1 Cu2 Cu3 57.884(16) . . ?
I2 Cu2 I1 115.40(2) . . ?
I2 Cu2 I4 113.30(2) . . ?
I2 Cu2 Cu1 61.116(18) . . ?
I2 Cu2 Cu3 106.91(2) . . ?
I2 Cu2 Cu4 60.249(18) . . ?
I4 Cu2 I1 108.96(2) . . ?
I4 Cu2 Cu1 108.17(2) . . ?
I4 Cu2 Cu3 60.589(17) . . ?
I4 Cu2 Cu4 58.696(17) . . ?
Cu1 Cu2 Cu3 56.343(19) . . ?
Cu4 Cu2 I1 110.79(2) . . ?
Cu4 Cu2 Cu1 62.072(19) . . ?
Cu4 Cu2 Cu3 59.64(2) . . ?
S8 Cu2 I1 100.62(3) 1_444 . ?
S8 Cu2 I2 103.08(4) 1_444 . ?
S8 Cu2 I4 114.89(4) 1_444 . ?
S8 Cu2 Cu1 136.79(4) 1_444 . ?
S8 Cu2 Cu3 148.59(4) 1_444 . ?
S8 Cu2 Cu4 148.36(4) 1_444 . ?
I1 Cu3 I4 106.84(2) . . ?
I1 Cu3 Cu2 58.763(16) . . ?
I1 Cu3 Cu4 110.07(2) . . ?
I3 Cu3 I1 115.81(2) . . ?
I3 Cu3 I4 114.61(2) . . ?
I3 Cu3 Cu2 108.46(2) . . ?
I3 Cu3 Cu4 62.862(18) . . ?
I4 Cu3 Cu2 57.192(16) . . ?
Cu1 Cu3 I1 62.192(18) . . ?
Cu1 Cu3 I3 59.498(17) . . ?
Cu1 Cu3 I4 108.33(2) . . ?
Cu1 Cu3 Cu2 59.939(19) . . ?
Cu1 Cu3 Cu4 62.73(2) . . ?
Cu4 Cu3 I4 56.992(17) . . ?
Cu4 Cu3 Cu2 57.941(18) . . ?
S2 Cu3 I1 112.08(4) 1_655 . ?
S2 Cu3 I3 108.45(4) 1_655 . ?
S2 Cu3 I4 97.65(3) 1_655 . ?
S2 Cu3 Cu1 153.98(4) 1_655 . ?
S2 Cu3 Cu2 141.68(4) 1_655 . ?
S2 Cu3 Cu4 135.73(4) 1_655 . ?
I2 Cu4 I3 107.37(2) . . ?
I2 Cu4 Cu1 59.861(17) . . ?
I2 Cu4 Cu2 59.203(17) . . ?
I2 Cu4 Cu3 108.28(2) . . ?
I4 Cu4 I2 113.82(2) . . ?
I4 Cu4 I3 113.61(2) . . ?
I4 Cu4 Cu1 107.34(2) . . ?
I4 Cu4 Cu2 60.323(18) . . ?
I4 Cu4 Cu3 62.105(18) . . ?
Cu1 Cu4 I3 55.464(16) . . ?
Cu2 Cu4 I3 107.09(2) . . ?
Cu2 Cu4 Cu1 59.416(19) . . ?
Cu2 Cu4 Cu3 62.42(2) . . ?
Cu3 Cu4 I3 56.637(17) . . ?
Cu3 Cu4 Cu1 56.404(19) . . ?
S3 Cu4 I2 109.54(4) . . ?
S3 Cu4 I3 93.61(3) . . ?
S3 Cu4 I4 116.88(4) . . ?
S3 Cu4 Cu1 133.90(4) . . ?
S3 Cu4 Cu2 158.48(4) . . ?
S3 Cu4 Cu3 137.48(4) . . ?
I5 Cu5 I6 107.842(19) . . ?
I5 Cu5 Cu6 58.167(16) . . ?
I5 Cu5 Cu8 108.22(2) . . ?
I6 Cu5 Cu6 57.495(17) . . ?
I7 Cu5 I5 113.55(2) . . ?
I7 Cu5 I6 115.15(2) . . ?
I7 Cu5 Cu6 109.14(2) . . ?
I7 Cu5 Cu7 59.266(18) . . ?
I7 Cu5 Cu8 63.780(17) . . ?
Cu7 Cu5 I5 60.583(17) . . ?
Cu7 Cu5 I6 108.15(2) . . ?
Cu7 Cu5 Cu6 60.00(2) . . ?
Cu7 Cu5 Cu8 61.90(2) . . ?
Cu8 Cu5 I6 56.962(18) . . ?
Cu8 Cu5 Cu6 57.722(19) . . ?
S5 Cu5 I5 109.75(3) . . ?
S5 Cu5 I6 97.89(3) . . ?
S5 Cu5 I7 111.51(3) . . ?
S5 Cu5 Cu6 138.72(4) . . ?
S5 Cu5 Cu7 153.87(4) . . ?
S5 Cu5 Cu8 139.56(4) . . ?
I5 Cu6 I6 110.06(2) . . ?
I5 Cu6 Cu5 58.159(16) . . ?
I5 Cu6 Cu7 59.476(17) . . ?
I6 Cu6 Cu5 60.084(18) . . ?
I6 Cu6 Cu7 107.75(2) . . ?
I8 Cu6 I5 112.36(2) . . ?
I8 Cu6 I6 113.93(2) . . ?
I8 Cu6 Cu5 106.85(2) . . ?
I8 Cu6 Cu7 59.682(18) . . ?
I8 Cu6 Cu8 61.013(19) . . ?
Cu7 Cu6 Cu5 56.935(19) . . ?
Cu8 Cu6 I5 109.44(2) . . ?
Cu8 Cu6 I6 58.315(19) . . ?
Cu8 Cu6 Cu5 59.146(19) . . ?
Cu8 Cu6 Cu7 61.30(2) . . ?
S4 Cu6 I5 101.97(3) . . ?
S4 Cu6 I6 107.25(4) . . ?
S4 Cu6 I8 110.49(4) . . ?
S4 Cu6 Cu5 142.34(4) . . ?
S4 Cu6 Cu7 144.39(4) . . ?
S4 Cu6 Cu8 148.34(4) . . ?
I5 Cu7 Cu6 59.036(16) . . ?
I5 Cu7 Cu8 106.53(2) . . ?
I7 Cu7 I5 113.55(2) . . ?
I7 Cu7 I8 114.55(2) . . ?
I7 Cu7 Cu5 59.733(17) . . ?
I7 Cu7 Cu6 112.04(2) . . ?
I7 Cu7 Cu8 63.291(18) . . ?
I8 Cu7 I5 110.64(2) . . ?
I8 Cu7 Cu6 58.166(17) . . ?
I8 Cu7 Cu8 59.394(19) . . ?
Cu5 Cu7 I5 60.114(17) . . ?
Cu5 Cu7 I8 110.67(2) . . ?
Cu5 Cu7 Cu6 63.07(2) . . ?
Cu5 Cu7 Cu8 60.17(2) . . ?
Cu6 Cu7 Cu8 58.161(19) . . ?
S6 Cu7 I5 111.99(4) 1_655 . ?
S6 Cu7 I7 107.84(4) 1_655 . ?
S6 Cu7 I8 97.11(4) 1_655 . ?
S6 Cu7 Cu5 152.19(4) 1_655 . ?
S6 Cu7 Cu6 139.10(4) 1_655 . ?
S6 Cu7 Cu8 140.26(4) 1_655 . ?
I6 Cu8 I7 113.41(2) . . ?
I6 Cu8 I8 114.34(2) . . ?
I6 Cu8 Cu5 62.363(19) . . ?
I6 Cu8 Cu6 61.042(19) . . ?
I6 Cu8 Cu7 109.30(2) . . ?
I8 Cu8 I7 107.39(2) . . ?
I8 Cu8 Cu5 108.20(2) . . ?
I8 Cu8 Cu7 58.724(18) . . ?
Cu5 Cu8 I7 56.449(16) . . ?
Cu5 Cu8 Cu7 57.92(2) . . ?
Cu6 Cu8 I7 107.63(2) . . ?
Cu6 Cu8 I8 58.747(19) . . ?
Cu6 Cu8 Cu5 63.132(19) . . ?
Cu6 Cu8 Cu7 60.54(2) . . ?
Cu7 Cu8 I7 55.678(17) . . ?
S7 Cu8 I6 116.02(4) . . ?
S7 Cu8 I7 93.69(3) . . ?
S7 Cu8 I8 109.93(4) . . ?
S7 Cu8 Cu5 137.23(4) . . ?
S7 Cu8 Cu6 157.90(4) . . ?
S7 Cu8 Cu7 132.92(4) . . ?
C1A S1 Cu1 109.98(19) . . ?
C1B S1 Cu1 112.3(4) . . ?
C1B S1 C7 121.2(5) . . ?
C7 S1 Cu1 99.64(16) . . ?
C7 S1 C1A 95.0(3) . . ?
C10 S2 Cu3 104.95(15) . 1_455 ?
C10 S2 C11 100.5(2) . . ?
C11 S2 Cu3 115.25(15) . 1_455 ?
C17A S3 Cu4 116.8(2) . . ?
C17B S3 Cu4 102.6(4) . . ?
C23 S3 Cu4 102.74(16) . . ?
C23 S3 C17A 93.3(3) . . ?
C23 S3 C17B 122.1(5) . . ?
C26 S4 Cu6 101.43(16) . . ?
C27 S4 Cu6 110.05(19) . . ?
C27 S4 C26 101.0(3) . . ?
C33 S5 Cu5 114.30(15) . . ?
C39 S5 Cu5 103.76(16) . . ?
C39 S5 C33 100.3(2) . . ?
C42 S6 Cu7 104.51(17) . 1_455 ?
C43 S6 Cu7 110.64(16) . 1_455 ?
C43 S6 C42 105.0(2) . . ?
C49A S7 Cu8 107.7(3) . . ?
C49B S7 Cu8 117.5(4) . . ?
C55 S7 Cu8 99.84(17) . . ?
C55 S7 C49A 111.8(4) . . ?
C55 S7 C49B 87.4(4) . . ?
C58 S8 Cu2 104.61(16) . 1_666 ?
C58 S8 C59A 109.2(3) . . ?
C58 S8 C59B 87.7(5) . . ?
C59A S8 Cu2 106.0(2) . 1_666 ?
S1 C1A H1A 108.9 . . ?
C2A C1A S1 108.7(4) . . ?
C2A C1A H1A 108.9 . . ?
C2A C1A C6A 111.9(5) . . ?
C6A C1A S1 109.4(5) . . ?
C6A C1A H1A 108.9 . . ?
S1 C1B H1B 107.6 . . ?
C2B C1B S1 109.5(10) . . ?
C2B C1B H1B 107.6 . . ?
C6B C1B S1 112.4(10) . . ?
C6B C1B H1B 107.6 . . ?
C6B C1B C2B 111.9(12) . . ?
C1A C2A H2AA 110.4 . . ?
C1A C2A H2AB 110.4 . . ?
C1A C2A C3A 106.8(10) . . ?
H2AA C2A H2AB 108.6 . . ?
C3A C2A H2AA 110.4 . . ?
C3A C2A H2AB 110.4 . . ?
C1B C2B H2BA 109.6 . . ?
C1B C2B H2BB 109.6 . . ?
C1B C2B C3B 110(3) . . ?
H2BA C2B H2BB 108.2 . . ?
C3B C2B H2BA 109.6 . . ?
C3B C2B H2BB 109.6 . . ?
C2A C3A H3AA 109.6 . . ?
C2A C3A H3AB 109.6 . . ?
H3AA C3A H3AB 108.2 . . ?
C4A C3A C2A 110.1(15) . . ?
C4A C3A H3AA 109.6 . . ?
C4A C3A H3AB 109.6 . . ?
C2B C3B H3BA 107.4 . . ?
C2B C3B H3BB 107.4 . . ?
H3BA C3B H3BB 106.9 . . ?
C4B C3B C2B 120(3) . . ?
C4B C3B H3BA 107.4 . . ?
C4B C3B H3BB 107.4 . . ?
C3A C4A H4AA 108.2 . . ?
C3A C4A H4AB 108.2 . . ?
H4AA C4A H4AB 107.4 . . ?
C5A C4A C3A 116.2(15) . . ?
C5A C4A H4AA 108.2 . . ?
C5A C4A H4AB 108.2 . . ?
C3B C4B H4BA 109.7 . . ?
C3B C4B H4BB 109.7 . . ?
C3B C4B C5B 110(3) . . ?
H4BA C4B H4BB 108.2 . . ?
C5B C4B H4BA 109.7 . . ?
C5B C4B H4BB 109.7 . . ?
C4A C5A H5AA 109.0 . . ?
C4A C5A H5AB 109.0 . . ?
C4A C5A C6A 113.0(9) . . ?
H5AA C5A H5AB 107.8 . . ?
C6A C5A H5AA 109.0 . . ?
C6A C5A H5AB 109.0 . . ?
C4B C5B H5BA 107.0 . . ?
C4B C5B H5BB 107.0 . . ?
H5BA C5B H5BB 106.8 . . ?
C6B C5B C4B 121.3(17) . . ?
C6B C5B H5BA 107.0 . . ?
C6B C5B H5BB 107.0 . . ?
C1A C6A C5A 109.9(7) . . ?
C1A C6A H6AA 109.7 . . ?
C1A C6A H6AB 109.7 . . ?
C5A C6A H6AA 109.7 . . ?
C5A C6A H6AB 109.7 . . ?
H6AA C6A H6AB 108.2 . . ?
C1B C6B C5B 111.8(14) . . ?
C1B C6B H6BA 109.3 . . ?
C1B C6B H6BB 109.3 . . ?
C5B C6B H6BA 109.3 . . ?
C5B C6B H6BB 109.3 . . ?
H6BA C6B H6BB 107.9 . . ?
S1 C7 H7A 108.9 . . ?
S1 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 S1 113.3(3) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C9 C8 C7 174.3(5) . . ?
C8 C9 C10 172.9(5) . . ?
S2 C10 H10A 109.9 . . ?
S2 C10 H10B 109.9 . . ?
C9 C10 S2 108.9(3) . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
S2 C11 H11 108.0 . . ?
C12 C11 S2 108.3(3) . . ?
C12 C11 H11 108.0 . . ?
C16 C11 S2 112.6(3) . . ?
C16 C11 H11 108.0 . . ?
C16 C11 C12 111.9(4) . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C11 C12 C13 110.2(5) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 C12 111.4(5) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 112.1(6) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C14 C15 C16 111.5(6) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C11 C16 C15 109.4(5) . . ?
C11 C16 H16A 109.8 . . ?
C11 C16 H16B 109.8 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
S3 C17A H17A 108.4 . . ?
C18A C17A S3 114.7(4) . . ?
C18A C17A H17A 108.4 . . ?
C22A C17A S3 105.6(5) . . ?
C22A C17A H17A 108.4 . . ?
C22A C17A C18A 111.2(6) . . ?
S3 C17B H17B 108.3 . . ?
C18B C17B S3 111.0(11) . . ?
C18B C17B H17B 108.3 . . ?
C18B C17B C22B 115.5(13) . . ?
C22B C17B S3 105.2(9) . . ?
C22B C17B H17B 108.3 . . ?
C17A C18A H18A 109.4 . . ?
C17A C18A H18B 109.4 . . ?
H18A C18A H18B 108.0 . . ?
C19A C18A C17A 111.2(6) . . ?
C19A C18A H18A 109.4 . . ?
C19A C18A H18B 109.4 . . ?
C17B C18B H18C 109.4 . . ?
C17B C18B H18D 109.4 . . ?
C17B C18B C19B 111.0(14) . . ?
H18C C18B H18D 108.0 . . ?
C19B C18B H18C 109.4 . . ?
C19B C18B H18D 109.4 . . ?
C18A C19A H19A 109.4 . . ?
C18A C19A H19B 109.4 . . ?
H19A C19A H19B 108.0 . . ?
C20A C19A C18A 111.2(7) . . ?
C20A C19A H19A 109.4 . . ?
C20A C19A H19B 109.4 . . ?
C18B C19B H19C 109.6 . . ?
C18B C19B H19D 109.6 . . ?
H19C C19B H19D 108.1 . . ?
C20B C19B C18B 110.1(16) . . ?
C20B C19B H19C 109.6 . . ?
C20B C19B H19D 109.6 . . ?
C19A C20A H20A 109.2 . . ?
C19A C20A H20B 109.2 . . ?
H20A C20A H20B 107.9 . . ?
C21A C20A C19A 112.2(7) . . ?
C21A C20A H20A 109.2 . . ?
C21A C20A H20B 109.2 . . ?
C19B C20B H20C 109.4 . . ?
C19B C20B H20D 109.4 . . ?
H20C C20B H20D 108.0 . . ?
C21B C20B C19B 111.1(17) . . ?
C21B C20B H20C 109.4 . . ?
C21B C20B H20D 109.4 . . ?
C20A C21A H21A 109.7 . . ?
C20A C21A H21B 109.7 . . ?
C20A C21A C22A 109.9(7) . . ?
H21A C21A H21B 108.2 . . ?
C22A C21A H21A 109.7 . . ?
C22A C21A H21B 109.7 . . ?
C20B C21B H21C 108.8 . . ?
C20B C21B H21D 108.8 . . ?
C20B C21B C22B 114.0(17) . . ?
H21C C21B H21D 107.7 . . ?
C22B C21B H21C 108.8 . . ?
C22B C21B H21D 108.8 . . ?
C17A C22A C21A 110.4(7) . . ?
C17A C22A H22A 109.6 . . ?
C17A C22A H22B 109.6 . . ?
C21A C22A H22A 109.6 . . ?
C21A C22A H22B 109.6 . . ?
H22A C22A H22B 108.1 . . ?
C17B C22B H22C 110.0 . . ?
C17B C22B H22D 110.0 . . ?
C21B C22B C17B 108.5(14) . . ?
C21B C22B H22C 110.0 . . ?
C21B C22B H22D 110.0 . . ?
H22C C22B H22D 108.4 . . ?
S3 C23 H23A 109.1 . . ?
S3 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 S3 112.4(4) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C25 C24 C23 176.2(5) . . ?
C24 C25 C26 177.0(5) . . ?
S4 C26 H26A 108.9 . . ?
S4 C26 H26B 108.9 . . ?
C25 C26 S4 113.5(4) . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
S4 C27 H27 105.6 . . ?
S4 C27 H27A 101.2 . . ?
C28A C27 S4 115.9(5) . . ?
C28A C27 H27 105.6 . . ?
C28A C27 C32A 112.6(5) . . ?
C28B C27 S4 103.6(10) . . ?
C28B C27 H27A 101.2 . . ?
C32A C27 S4 110.7(5) . . ?
C32A C27 H27 105.6 . . ?
C32B C27 S4 125.4(10) . . ?
C32B C27 H27A 101.2 . . ?
C32B C27 C28B 119.7(14) . . ?
C27 C28A H28A 109.1 . . ?
C27 C28A H28B 109.1 . . ?
C27 C28A C29A 112.5(7) . . ?
H28A C28A H28B 107.8 . . ?
C29A C28A H28A 109.1 . . ?
C29A C28A H28B 109.1 . . ?
C27 C28B H28C 109.3 . . ?
C27 C28B H28D 109.3 . . ?
H28C C28B H28D 107.9 . . ?
C29B C28B C27 111.8(19) . . ?
C29B C28B H28C 109.3 . . ?
C29B C28B H28D 109.3 . . ?
C28A C29A H29A 108.7 . . ?
C28A C29A H29B 108.7 . . ?
H29A C29A H29B 107.6 . . ?
C30A C29A C28A 114.1(8) . . ?
C30A C29A H29A 108.7 . . ?
C30A C29A H29B 108.7 . . ?
C28B C29B H29C 109.4 . . ?
C28B C29B H29D 109.4 . . ?
H29C C29B H29D 108.0 . . ?
C30B C29B C28B 111(2) . . ?
C30B C29B H29C 109.4 . . ?
C30B C29B H29D 109.4 . . ?
C29A C30A H30A 109.3 . . ?
C29A C30A H30B 109.3 . . ?
C29A C30A C31A 111.8(8) . . ?
H30A C30A H30B 107.9 . . ?
C31A C30A H30A 109.3 . . ?
C31A C30A H30B 109.3 . . ?
C29B C30B H30C 108.9 . . ?
C29B C30B H30D 108.9 . . ?
H30C C30B H30D 107.7 . . ?
C31B C30B C29B 114(3) . . ?
C31B C30B H30C 108.9 . . ?
C31B C30B H30D 108.9 . . ?
C30A C31A H31A 109.9 . . ?
C30A C31A H31B 109.9 . . ?
H31A C31A H31B 108.3 . . ?
C32A C31A C30A 109.0(8) . . ?
C32A C31A H31A 109.9 . . ?
C32A C31A H31B 109.9 . . ?
C30B C31B H31C 110.2 . . ?
C30B C31B H31D 110.2 . . ?
C30B C31B C32B 107(3) . . ?
H31C C31B H31D 108.5 . . ?
C32B C31B H31C 110.2 . . ?
C32B C31B H31D 110.2 . . ?
C27 C32A H32A 109.3 . . ?
C27 C32A H32B 109.3 . . ?
C31A C32A C27 111.5(8) . . ?
C31A C32A H32A 109.3 . . ?
C31A C32A H32B 109.3 . . ?
H32A C32A H32B 108.0 . . ?
C27 C32B C31B 111.6(19) . . ?
C27 C32B H32C 109.3 . . ?
C27 C32B H32D 109.3 . . ?
C31B C32B H32C 109.3 . . ?
C31B C32B H32D 109.3 . . ?
H32C C32B H32D 108.0 . . ?
S5 C33 H33 107.7 . . ?
C34 C33 S5 108.7(3) . . ?
C34 C33 H33 107.7 . . ?
C38 C33 S5 113.1(3) . . ?
C38 C33 H33 107.7 . . ?
C38 C33 C34 111.6(4) . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C33 C34 C35 110.3(4) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 C34 111.4(4) . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C35 C36 C37 111.4(6) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
C36 C37 C38 111.0(6) . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C33 C38 C37 109.8(4) . . ?
C33 C38 H38A 109.7 . . ?
C33 C38 H38B 109.7 . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
S5 C39 H39A 109.6 . . ?
S5 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 S5 110.3(4) . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C41 C40 C39 174.7(6) . . ?
C40 C41 C42 175.2(6) . . ?
S6 C42 H42A 109.3 . . ?
S6 C42 H42B 109.3 . . ?
C41 C42 S6 111.4(3) . . ?
C41 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
S6 C43 H43 106.3 . . ?
C44 C43 S6 111.9(4) . . ?
C44 C43 H43 106.3 . . ?
C44 C43 C48 111.6(4) . . ?
C48 C43 S6 113.9(3) . . ?
C48 C43 H43 106.3 . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
C43 C44 C45 110.2(5) . . ?
H44A C44 H44B 108.1 . . ?
C45 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C44 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 C44 111.5(5) . . ?
C46 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C45 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 C45 111.7(5) . . ?
C47 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 C48 110.7(5) . . ?
H47A C47 H47B 108.1 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C43 C48 C47 111.2(4) . . ?
C43 C48 H48A 109.4 . . ?
C43 C48 H48B 109.4 . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
S7 C49A H49A 105.7 . . ?
C50A C49A S7 114.8(7) . . ?
C50A C49A H49A 105.7 . . ?
C50A C49A C54A 113.8(7) . . ?
C54A C49A S7 110.1(6) . . ?
C54A C49A H49A 105.7 . . ?
S7 C49B H49B 108.5 . . ?
C50B C49B S7 100.1(9) . . ?
C50B C49B H49B 108.5 . . ?
C54B C49B S7 118.4(8) . . ?
C54B C49B H49B 108.5 . . ?
C54B C49B C50B 112.3(11) . . ?
C49A C50A H50A 109.6 . . ?
C49A C50A H50B 109.6 . . ?
C49A C50A C51A 110.5(10) . . ?
H50A C50A H50B 108.1 . . ?
C51A C50A H50A 109.6 . . ?
C51A C50A H50B 109.6 . . ?
C49B C50B H50C 109.1 . . ?
C49B C50B H50D 109.1 . . ?
C49B C50B C51B 112.4(13) . . ?
H50C C50B H50D 107.9 . . ?
C51B C50B H50C 109.1 . . ?
C51B C50B H50D 109.1 . . ?
C50A C51A H51A 109.7 . . ?
C50A C51A H51B 109.7 . . ?
H51A C51A H51B 108.2 . . ?
C52A C51A C50A 109.7(8) . . ?
C52A C51A H51A 109.7 . . ?
C52A C51A H51B 109.7 . . ?
C50B C51B H51C 109.2 . . ?
C50B C51B H51D 109.2 . . ?
H51C C51B H51D 107.9 . . ?
C52B C51B C50B 112.2(16) . . ?
C52B C51B H51C 109.2 . . ?
C52B C51B H51D 109.2 . . ?
C51A C52A H52A 109.8 . . ?
C51A C52A H52B 109.8 . . ?
H52A C52A H52B 108.2 . . ?
C53A C52A C51A 109.4(9) . . ?
C53A C52A H52A 109.8 . . ?
C53A C52A H52B 109.8 . . ?
C51B C52B H52C 109.0 . . ?
C51B C52B H52D 109.0 . . ?
C51B C52B C53B 112.8(14) . . ?
H52C C52B H52D 107.8 . . ?
C53B C52B H52C 109.0 . . ?
C53B C52B H52D 109.0 . . ?
C52A C53A H53A 109.0 . . ?
C52A C53A H53B 109.0 . . ?
C52A C53A C54A 112.9(8) . . ?
H53A C53A H53B 107.8 . . ?
C54A C53A H53A 109.0 . . ?
C54A C53A H53B 109.0 . . ?
C52B C53B H53C 109.4 . . ?
C52B C53B H53D 109.4 . . ?
H53C C53B H53D 108.0 . . ?
C54B C53B C52B 111.1(12) . . ?
C54B C53B H53C 109.4 . . ?
C54B C53B H53D 109.4 . . ?
C49A C54A C53A 110.4(7) . . ?
C49A C54A H54A 109.6 . . ?
C49A C54A H54B 109.6 . . ?
C53A C54A H54A 109.6 . . ?
C53A C54A H54B 109.6 . . ?
H54A C54A H54B 108.1 . . ?
C49B C54B C53B 111.6(11) . . ?
C49B C54B H54C 109.3 . . ?
C49B C54B H54D 109.3 . . ?
C53B C54B H54C 109.3 . . ?
C53B C54B H54D 109.3 . . ?
H54C C54B H54D 108.0 . . ?
S7 C55 H55A 108.7 . . ?
S7 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
C56 C55 S7 114.2(4) . . ?
C56 C55 H55A 108.7 . . ?
C56 C55 H55B 108.7 . . ?
C57 C56 C55 177.3(5) . . ?
C56 C57 C58 176.9(5) . . ?
S8 C58 H58A 109.0 . . ?
S8 C58 H58B 109.0 . . ?
C57 C58 S8 113.1(4) . . ?
C57 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
S8 C59A H59A 107.0 . . ?
C60A C59A S8 111.3(5) . . ?
C60A C59A H59A 107.0 . . ?
C60A C59A C64A 111.5(6) . . ?
C64A C59A S8 112.6(5) . . ?
C64A C59A H59A 107.0 . . ?
S8 C59B H59B 108.5 . . ?
C60B C59B S8 105.4(11) . . ?
C60B C59B H59B 108.5 . . ?
C64B C59B S8 112.9(12) . . ?
C64B C59B H59B 108.5 . . ?
C64B C59B C60B 113.0(14) . . ?
C59A C60A H60A 109.7 . . ?
C59A C60A H60B 109.7 . . ?
C59A C60A C61A 110.0(6) . . ?
H60A C60A H60B 108.2 . . ?
C61A C60A H60A 109.7 . . ?
C61A C60A H60B 109.7 . . ?
C59B C60B H60C 109.2 . . ?
C59B C60B H60D 109.2 . . ?
C59B C60B C61B 112.1(14) . . ?
H60C C60B H60D 107.9 . . ?
C61B C60B H60C 109.2 . . ?
C61B C60B H60D 109.2 . . ?
C60A C61A H61A 109.0 . . ?
C60A C61A H61B 109.0 . . ?
H61A C61A H61B 107.8 . . ?
C62A C61A C60A 112.7(7) . . ?
C62A C61A H61A 109.0 . . ?
C62A C61A H61B 109.0 . . ?
C60B C61B H61C 109.4 . . ?
C60B C61B H61D 109.4 . . ?
H61C C61B H61D 108.0 . . ?
C62B C61B C60B 111.2(17) . . ?
C62B C61B H61C 109.4 . . ?
C62B C61B H61D 109.4 . . ?
C61A C62A H62A 109.3 . . ?
C61A C62A H62B 109.3 . . ?
C61A C62A C63A 111.4(7) . . ?
H62A C62A H62B 108.0 . . ?
C63A C62A H62A 109.3 . . ?
C63A C62A H62B 109.3 . . ?
C61B C62B H62C 109.2 . . ?
C61B C62B H62D 109.2 . . ?
C61B C62B C63B 112.1(15) . . ?
H62C C62B H62D 107.9 . . ?
C63B C62B H62C 109.2 . . ?
C63B C62B H62D 109.2 . . ?
C62A C63A H63A 109.6 . . ?
C62A C63A H63B 109.6 . . ?
C62A C63A C64A 110.5(7) . . ?
H63A C63A H63B 108.1 . . ?
C64A C63A H63A 109.6 . . ?
C64A C63A H63B 109.6 . . ?
C62B C63B H63C 109.3 . . ?
C62B C63B H63D 109.3 . . ?
C62B C63B C64B 111.7(15) . . ?
H63C C63B H63D 107.9 . . ?
C64B C63B H63C 109.3 . . ?
C64B C63B H63D 109.3 . . ?
C59A C64A C63A 109.6(7) . . ?
C59A C64A H64A 109.7 . . ?
C59A C64A H64B 109.7 . . ?
C63A C64A H64A 109.7 . . ?
C63A C64A H64B 109.7 . . ?
H64A C64A H64B 108.2 . . ?
C59B C64B C63B 113.0(16) . . ?
C59B C64B H64C 109.0 . . ?
C59B C64B H64D 109.0 . . ?
C63B C64B H64C 109.0 . . ?
C63B C64B H64D 109.0 . . ?
H64C C64B H64D 107.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.7261(6) . ?
I1 Cu2 2.6912(6) . ?
I1 Cu3 2.6659(6) . ?
I2 Cu1 2.7302(6) . ?
I2 Cu2 2.6535(6) . ?
I2 Cu4 2.6819(6) . ?
I3 Cu1 2.5999(6) . ?
I3 Cu3 2.6279(6) . ?
I3 Cu4 2.8000(6) . ?
I4 Cu2 2.6725(6) . ?
I4 Cu3 2.7699(6) . ?
I4 Cu4 2.6282(6) . ?
I5 Cu5 2.6812(6) . ?
I5 Cu6 2.6814(6) . ?
I5 Cu7 2.6937(6) . ?
I6 Cu5 2.7662(6) . ?
I6 Cu6 2.6915(7) . ?
I6 Cu8 2.6176(7) . ?
I7 Cu5 2.6259(6) . ?
I7 Cu7 2.6133(6) . ?
I7 Cu8 2.8266(6) . ?
I8 Cu6 2.6402(6) . ?
I8 Cu7 2.6827(6) . ?
I8 Cu8 2.7015(7) . ?
Cu1 Cu2 2.7155(7) . ?
Cu1 Cu3 2.6116(7) . ?
Cu1 Cu4 2.7870(7) . ?
Cu1 S1 2.2900(11) . ?
Cu2 Cu3 2.8132(7) . ?
Cu2 Cu4 2.6899(7) . ?
Cu2 S8 2.3070(11) 1_444 ?
Cu3 Cu4 2.7386(8) . ?
Cu3 S2 2.2832(11) 1_655 ?
Cu4 S3 2.3027(12) . ?
Cu5 Cu6 2.8288(7) . ?
Cu5 Cu7 2.6591(8) . ?
Cu5 Cu8 2.7224(7) . ?
Cu5 S5 2.2906(12) . ?
Cu6 Cu7 2.7478(8) . ?
Cu6 Cu8 2.6811(7) . ?
Cu6 S4 2.3085(11) . ?
Cu7 Cu8 2.7683(8) . ?
Cu7 S6 2.2974(13) 1_655 ?
Cu8 S7 2.2971(11) . ?
S1 C1A 1.887(6) . ?
S1 C1B 1.777(13) . ?
S1 C7 1.818(5) . ?
S2 C10 1.819(5) . ?
S2 C11 1.826(4) . ?
S3 C17A 1.853(6) . ?
S3 C17B 1.916(14) . ?
S3 C23 1.825(6) . ?
S4 C26 1.817(5) . ?
S4 C27 1.812(5) . ?
S5 C33 1.820(4) . ?
S5 C39 1.820(5) . ?
S6 C42 1.826(5) . ?
S6 C43 1.809(5) . ?
S7 C49A 1.871(8) . ?
S7 C49B 1.859(11) . ?
S7 C55 1.811(6) . ?
S8 C58 1.808(6) . ?
S8 C59A 1.853(6) . ?
S8 C59B 1.836(14) . ?
C1A H1A 1.0000 . ?
C1A C2A 1.516(9) . ?
C1A C6A 1.532(9) . ?
C1B H1B 1.0000 . ?
C1B C2B 1.507(19) . ?
C1B C6B 1.51(2) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.574(18) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.51(4) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.52(2) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.50(4) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.305(16) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.62(3) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.547(11) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.51(2) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.449(6) . ?
C8 C9 1.180(6) . ?
C9 C10 1.457(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 1.0000 . ?
C11 C12 1.520(7) . ?
C11 C16 1.517(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.524(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.512(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.495(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.537(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17A H17A 1.0000 . ?
C17A C18A 1.528(9) . ?
C17A C22A 1.517(9) . ?
C17B H17B 1.0000 . ?
C17B C18B 1.465(19) . ?
C17B C22B 1.536(19) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.519(9) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C18B C19B 1.54(2) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.518(12) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C19B C20B 1.52(2) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.489(13) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C20B C21B 1.50(3) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.566(12) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.52(2) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.449(6) . ?
C24 C25 1.178(6) . ?
C25 C26 1.455(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 1.0000 . ?
C27 H27A 1.0000 . ?
C27 C28A 1.450(8) . ?
C27 C28B 1.53(2) . ?
C27 C32A 1.518(10) . ?
C27 C32B 1.38(2) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A C29A 1.488(11) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C28B C29B 1.52(3) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.444(12) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C30B 1.50(3) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30A C31A 1.543(11) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C30B C31B 1.46(3) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.516(12) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.56(3) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33 H33 1.0000 . ?
C33 C34 1.509(6) . ?
C33 C38 1.503(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.527(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.484(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.495(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.550(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.461(6) . ?
C40 C41 1.190(6) . ?
C41 C42 1.453(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43 1.0000 . ?
C43 C44 1.516(7) . ?
C43 C48 1.517(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.535(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.512(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.506(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.540(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49A H49A 1.0000 . ?
C49A C50A 1.469(13) . ?
C49A C54A 1.517(10) . ?
C49B H49B 1.0000 . ?
C49B C50B 1.503(18) . ?
C49B C54B 1.463(16) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C50A C51A 1.549(13) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C50B C51B 1.57(2) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51A C52A 1.526(15) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C51B C52B 1.44(2) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C52A C53A 1.472(13) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C52B C53B 1.54(2) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C53A C54A 1.530(11) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C53B C54B 1.529(17) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.471(6) . ?
C56 C57 1.178(6) . ?
C57 C58 1.452(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59A H59A 1.0000 . ?
C59A C60A 1.520(9) . ?
C59A C64A 1.533(10) . ?
C59B H59B 1.0000 . ?
C59B C60B 1.51(2) . ?
C59B C64B 1.45(2) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C60A C61A 1.528(11) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C60B C61B 1.52(2) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.473(13) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C62B 1.49(2) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C62A C63A 1.509(12) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C62B C63B 1.50(2) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C63A C64A 1.536(10) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C63B C64B 1.53(2) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1A C2A 51.9(5) . . . . ?
Cu1 S1 C1A C6A 174.4(4) . . . . ?
Cu1 S1 C1B C2B -51.8(11) . . . . ?
Cu1 S1 C1B C6B -176.8(9) . . . . ?
Cu1 S1 C7 C8 -157.9(4) . . . . ?
Cu2 S8 C58 C57 159.1(4) 1_666 . . . ?
Cu2 S8 C59A C60A 175.1(5) 1_666 . . . ?
Cu2 S8 C59A C64A 49.0(6) 1_666 . . . ?
Cu2 S8 C59B C60B -99.6(10) 1_666 . . . ?
Cu2 S8 C59B C64B 24.2(14) 1_666 . . . ?
Cu3 S2 C10 C9 159.6(3) 1_455 . . . ?
Cu3 S2 C11 C12 -90.0(3) 1_455 . . . ?
Cu3 S2 C11 C16 34.3(4) 1_455 . . . ?
Cu4 S3 C17A C18A 30.4(6) . . . . ?
Cu4 S3 C17A C22A -92.4(5) . . . . ?
Cu4 S3 C23 C24 150.2(4) . . . . ?
Cu5 S5 C33 C34 84.8(3) . . . . ?
Cu5 S5 C33 C38 -39.7(4) . . . . ?
Cu5 S5 C39 C40 -172.1(4) . . . . ?
Cu6 S4 C26 C25 -165.0(4) . . . . ?
Cu6 S4 C27 C28A 175.8(5) . . . . ?
Cu6 S4 C27 C28B 100.4(11) . . . . ?
Cu6 S4 C27 C32A 46.1(6) . . . . ?
Cu6 S4 C27 C32B -42.5(13) . . . . ?
Cu7 S6 C42 C41 139.3(4) 1_455 . . . ?
Cu7 S6 C43 C44 172.8(3) 1_455 . . . ?
Cu7 S6 C43 C48 45.1(4) 1_455 . . . ?
Cu8 S7 C49A C50A -43.1(9) . . . . ?
Cu8 S7 C49A C54A -173.1(6) . . . . ?
Cu8 S7 C49B C50B 94.9(8) . . . . ?
Cu8 S7 C49B C54B -27.5(11) . . . . ?
Cu8 S7 C55 C56 -158.0(4) . . . . ?
S1 C1A C2A C3A 177.1(10) . . . . ?
S1 C1A C6A C5A -175.6(6) . . . . ?
S1 C1B C2B C3B 173(2) . . . . ?
S1 C1B C6B C5B 177.1(11) . . . . ?
S2 C11 C12 C13 -178.5(4) . . . . ?
S2 C11 C16 C15 -179.2(5) . . . . ?
S3 C17A C18A C19A -175.0(5) . . . . ?
S3 C17A C22A C21A -179.1(6) . . . . ?
S3 C17B C18B C19B 174.2(12) . . . . ?
S3 C17B C22B C21B -174.3(12) . . . . ?
S4 C27 C28A C29A 179.7(7) . . . . ?
S4 C27 C28B C29B 174.7(18) . . . . ?
S4 C27 C32A C31A -174.3(8) . . . . ?
S4 C27 C32B C31B -174.8(15) . . . . ?
S5 C33 C34 C35 178.0(4) . . . . ?
S5 C33 C38 C37 179.0(5) . . . . ?
S6 C43 C44 C45 175.3(4) . . . . ?
S6 C43 C48 C47 -176.4(4) . . . . ?
S7 C49A C50A C51A 177.8(9) . . . . ?
S7 C49A C54A C53A -178.3(7) . . . . ?
S7 C49B C50B C51B -178.5(12) . . . . ?
S7 C49B C54B C53B 171.1(9) . . . . ?
S8 C59A C60A C61A 178.7(7) . . . . ?
S8 C59A C64A C63A -177.7(6) . . . . ?
S8 C59B C60B C61B 175.8(13) . . . . ?
S8 C59B C64B C63B -170.7(12) . . . . ?
C1A S1 C7 C8 90.9(4) . . . . ?
C1A C2A C3A C4A -53.6(18) . . . . ?
C1B S1 C7 C8 78.5(6) . . . . ?
C1B C2B C3B C4B 52(5) . . . . ?
C2A C1A C6A C5A -55.1(9) . . . . ?
C2A C3A C4A C5A 57(2) . . . . ?
C2B C1B C6B C5B 53.4(18) . . . . ?
C2B C3B C4B C5B -31(6) . . . . ?
C3A C4A C5A C6A -55.6(19) . . . . ?
C3B C4B C5B C6B 22(4) . . . . ?
C4A C5A C6A C1A 53.6(13) . . . . ?
C4B C5B C6B C1B -34(2) . . . . ?
C6A C1A C2A C3A 56.2(12) . . . . ?
C6B C1B C2B C3B -62(3) . . . . ?
C7 S1 C1A C2A 154.1(4) . . . . ?
C7 S1 C1A C6A -83.4(5) . . . . ?
C7 S1 C1B C2B 65.6(11) . . . . ?
C7 S1 C1B C6B -59.3(12) . . . . ?
C10 S2 C11 C12 157.9(3) . . . . ?
C10 S2 C11 C16 -77.9(4) . . . . ?
C11 S2 C10 C9 -80.5(4) . . . . ?
C11 C12 C13 C14 -54.7(8) . . . . ?
C12 C11 C16 C15 -57.0(6) . . . . ?
C12 C13 C14 C15 54.9(9) . . . . ?
C13 C14 C15 C16 -55.5(9) . . . . ?
C14 C15 C16 C11 55.9(8) . . . . ?
C16 C11 C12 C13 56.9(6) . . . . ?
C17A S3 C23 C24 -91.4(4) . . . . ?
C17A C18A C19A C20A 54.4(9) . . . . ?
C17B S3 C23 C24 -95.9(6) . . . . ?
C17B C18B C19B C20B -55(2) . . . . ?
C18A C17A C22A C21A 55.9(9) . . . . ?
C18A C19A C20A C21A -56.6(10) . . . . ?
C18B C17B C22B C21B -51.6(19) . . . . ?
C18B C19B C20B C21B 56(2) . . . . ?
C19A C20A C21A C22A 57.0(11) . . . . ?
C19B C20B C21B C22B -56(2) . . . . ?
C20A C21A C22A C17A -56.7(10) . . . . ?
C20B C21B C22B C17B 51(2) . . . . ?
C22A C17A C18A C19A -55.3(8) . . . . ?
C22B C17B C18B C19B 55(2) . . . . ?
C23 S3 C17A C18A -75.6(5) . . . . ?
C23 S3 C17A C22A 161.6(5) . . . . ?
C26 S4 C27 C28A -77.6(6) . . . . ?
C26 S4 C27 C28B -153.0(11) . . . . ?
C26 S4 C27 C32A 152.7(6) . . . . ?
C26 S4 C27 C32B 64.1(13) . . . . ?
C27 S4 C26 C25 81.7(5) . . . . ?
C27 C28A C29A C30A 52.7(13) . . . . ?
C27 C28B C29B C30B 40(3) . . . . ?
C28A C27 C32A C31A 54.2(12) . . . . ?
C28A C29A C30A C31A -53.9(16) . . . . ?
C28B C27 C32B C31B 48(3) . . . . ?
C28B C29B C30B C31B -56(4) . . . . ?
C29A C30A C31A C32A 54.4(16) . . . . ?
C29B C30B C31B C32B 62(4) . . . . ?
C30A C31A C32A C27 -53.9(14) . . . . ?
C30B C31B C32B C27 -57(3) . . . . ?
C32A C27 C28A C29A -51.4(11) . . . . ?
C32B C27 C28B C29B -40(3) . . . . ?
C33 S5 C39 C40 69.5(4) . . . . ?
C33 C34 C35 C36 56.3(7) . . . . ?
C34 C33 C38 C37 56.1(7) . . . . ?
C34 C35 C36 C37 -56.7(8) . . . . ?
C35 C36 C37 C38 56.3(8) . . . . ?
C36 C37 C38 C33 -55.6(8) . . . . ?
C38 C33 C34 C35 -56.6(6) . . . . ?
C39 S5 C33 C34 -164.9(3) . . . . ?
C39 S5 C33 C38 70.6(4) . . . . ?
C42 S6 C43 C44 60.6(4) . . . . ?
C42 S6 C43 C48 -67.1(4) . . . . ?
C43 S6 C42 C41 -104.2(4) . . . . ?
C43 C44 C45 C46 55.7(7) . . . . ?
C44 C43 C48 C47 55.8(6) . . . . ?
C44 C45 C46 C47 -56.3(8) . . . . ?
C45 C46 C47 C48 55.4(7) . . . . ?
C46 C47 C48 C43 -55.1(6) . . . . ?
C48 C43 C44 C45 -55.7(6) . . . . ?
C49A S7 C55 C56 88.3(5) . . . . ?
C49A C50A C51A C52A 57.4(16) . . . . ?
C49B S7 C55 C56 84.6(5) . . . . ?
C49B C50B C51B C52B 50(2) . . . . ?
C50A C49A C54A C53A 51.1(12) . . . . ?
C50A C51A C52A C53A -59.3(16) . . . . ?
C50B C49B C54B C53B 55.2(15) . . . . ?
C50B C51B C52B C53B -51(2) . . . . ?
C51A C52A C53A C54A 58.3(14) . . . . ?
C51B C52B C53B C54B 54(2) . . . . ?
C52A C53A C54A C49A -53.2(12) . . . . ?
C52B C53B C54B C49B -55.2(16) . . . . ?
C54A C49A C50A C51A -54.0(14) . . . . ?
C54B C49B C50B C51B -52.0(17) . . . . ?
C55 S7 C49A C50A 65.6(8) . . . . ?
C55 S7 C49A C54A -64.4(8) . . . . ?
C55 S7 C49B C50B -165.4(9) . . . . ?
C55 S7 C49B C54B 72.3(10) . . . . ?
C58 S8 C59A C60A 62.9(6) . . . . ?
C58 S8 C59A C64A -63.2(6) . . . . ?
C58 S8 C59B C60B 154.8(11) . . . . ?
C58 S8 C59B C64B -81.5(12) . . . . ?
C59A S8 C58 C57 -87.8(5) . . . . ?
C59A C60A C61A C62A 54.9(11) . . . . ?
C59B S8 C58 C57 -79.9(6) . . . . ?
C59B C60B C61B C62B -53(2) . . . . ?
C60A C59A C64A C63A 56.4(10) . . . . ?
C60A C61A C62A C63A -56.8(11) . . . . ?
C60B C59B C64B C63B -51(2) . . . . ?
C60B C61B C62B C63B 54(2) . . . . ?
C61A C62A C63A C64A 57.5(11) . . . . ?
C61B C62B C63B C64B -53(2) . . . . ?
C62A C63A C64A C59A -56.8(11) . . . . ?
C62B C63B C64B C59B 52(2) . . . . ?
C64A C59A C60A C61A -54.6(10) . . . . ?
C64B C59B C60B C61B 52(2) . . . . ?
