#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:19:20 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292943 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/86/7248627.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_7248627
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                97.2090(10)
_cell_angle_beta                 104.8990(10)
_cell_angle_gamma                103.0370(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7692(4)
_cell_length_b                   18.6908(5)
_cell_length_c                   20.6753(6)
_cell_measurement_reflns_used    9225
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      35.69
_cell_measurement_theta_min      2.32
_cell_volume                     4199.8(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      100.0(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  0.0305
_diffrn_reflns_av_unetI/netI     0.0131
_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            240995
_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         2.167
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    5.159
_exptl_absorpt_correction_T_max  0.5658
_exptl_absorpt_correction_T_min  0.4881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0643 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.8627.
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    2.098
_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         2.514
_refine_diff_density_min         -2.881
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         19283
_refine_ls_number_restraints     736
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0288
_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)+(0.0113P)²+18.7614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0601
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17366
_reflns_number_total             19283
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00173g2.cif
_cod_data_source_block           CP1_100K
_cod_depositor_comments
'Adding full bibliography for 7248612--7248631.cif.'
_cod_database_code               7248627
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C32B-C27 = C32B-C31B = C31B-C30B = C30B-C29B = C29B-C28B = C28B-C27 = C32A-
 C27 = C32A-C31A = C31A-C30A = C30A-C29A = C29A-C28A = C22A-C17A = C22B-C17B =
 C22B-C21B = C22A-C21A = C21B-C20B = C20B-C19B = C21A-C20A = C20A-C19A = C19B-
 C18B = C18B-C17B = C18A-C17A = C64A-C59A = C64B-C59B = C64B-C63B = C64A-C63A =
 C63A-C62A = C63B-C62B = C62B-C61B = C62A-C61A = C61A-C60A = C61B-C60B = C60A-
 C59A = C60B-C59B = C2A-C1A = C2B-C1B = C3A-C2A = C3B-C2B = C4B-C3B = C4A-C3A =
 C5A-C4A = C5B-C4B = C6B-C5B = C6A-C5A = C6A-C1A = C6B-C1B
 1.5 with sigma of 0.05
 C50A-C49A = C50B-C49B = C51B-C50B = C51A-C50A = C52A-C51A = C52B-C51B = C53B-
 C52B = C53A-C52A = C54B-C53B = C54A-C53A = C54A-C49A = C54B-C49B
 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(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(1)
 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(1)
 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(2)
 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(2)
 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(3)
 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(3)
 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(4)
 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(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:
 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   0.471
_shelx_estimated_absorpt_t_max   0.671
_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 0.34927(2) -0.15523(2) -0.28612(2) 0.02573(5) Uani 1 1 d . . . . .
I2 I 0.22851(2) 0.05781(2) -0.29333(2) 0.03048(5) Uani 1 1 d . . . . .
I3 I 0.51702(2) 0.04289(2) -0.11432(2) 0.03407(6) Uani 1 1 d . . . . .
I4 I 0.58592(2) 0.04269(2) -0.32100(2) 0.03237(5) Uani 1 1 d . . . . .
I5 I 0.75872(2) 0.35204(2) 0.21241(2) 0.03101(5) Uani 1 1 d . . . . .
I6 I 0.66827(3) 0.56364(2) 0.18259(2) 0.04348(7) Uani 1 1 d . . . . .
I7 I 0.92006(2) 0.54606(2) 0.38500(2) 0.03374(6) Uani 1 1 d . . . . .
I8 I 1.04570(3) 0.54463(2) 0.19955(2) 0.05522(10) Uani 1 1 d . . . . .
Cu1 Cu 0.32274(4) -0.03176(3) -0.21255(2) 0.02854(9) Uani 1 1 d . . . . .
Cu2 Cu 0.35429(4) -0.02931(2) -0.33659(2) 0.02876(9) Uani 1 1 d . . . . .
Cu3 Cu 0.53646(4) -0.03660(3) -0.22289(2) 0.03106(10) Uani 1 1 d . . . . .
Cu4 Cu 0.47127(4) 0.09129(3) -0.23874(3) 0.03440(10) Uani 1 1 d . . . . .
Cu5 Cu 0.73347(4) 0.47791(3) 0.27761(2) 0.03043(10) Uani 1 1 d . . . . .
Cu6 Cu 0.81108(5) 0.47524(3) 0.16038(2) 0.04044(13) Uani 1 1 d . . . . .
Cu7 Cu 0.95447(5) 0.46564(3) 0.28270(3) 0.03780(11) Uani 1 1 d . . . . .
Cu8 Cu 0.89360(5) 0.59529(3) 0.26039(2) 0.03794(12) Uani 1 1 d . . . . .
S1 S 0.15437(8) -0.07316(5) -0.17766(5) 0.03098(19) Uani 1 1 d . . . . .
S2 S -0.28383(8) -0.06839(5) -0.19394(5) 0.02837(18) Uani 1 1 d . . . . .
S3 S 0.54288(11) 0.21563(6) -0.18672(6) 0.0450(3) Uani 1 1 d . . . . .
S4 S 0.74606(11) 0.42494(6) 0.04523(5) 0.0417(2) Uani 1 1 d . . . . .
S5 S 0.55476(9) 0.45226(5) 0.30560(5) 0.03236(19) Uani 1 1 d . . . . .
S6 S 0.12096(10) 0.42344(7) 0.32581(7) 0.0487(3) Uani 1 1 d . . . . .
S7 S 0.97941(10) 0.71906(5) 0.31152(5) 0.0362(2) Uani 1 1 d . . . . .
S8 S 1.23923(9) 0.92114(6) 0.55203(5) 0.0346(2) Uani 1 1 d . . . . .
C1A C 0.1701(5) -0.1531(3) -0.1347(3) 0.0293(12) Uani 0.692(7) 1 d D . P A 1
H1A H 0.168527 -0.196573 -0.168782 0.035 Uiso 0.692(7) 1 calc R U P A 1
C1B C 0.1910(11) -0.1126(7) -0.0994(6) 0.028(3) Uiso 0.308(7) 1 d D . P A 2
H1B H 0.249993 -0.071506 -0.062286 0.034 Uiso 0.308(7) 1 calc R U P A 2
C2A C 0.0632(5) -0.1753(4) -0.1051(4) 0.0413(16) Uani 0.692(7) 1 d D . P A 1
H2AA H -0.014218 -0.193304 -0.142754 0.050 Uiso 0.692(7) 1 calc R U P A 1
H2AB H 0.058797 -0.131013 -0.075186 0.050 Uiso 0.692(7) 1 calc R U P A 1
C2B C 0.0794(12) -0.1404(8) -0.0762(7) 0.033(3) Uiso 0.308(7) 1 d D . P A 2
H2BA H 0.016215 -0.178279 -0.113488 0.039 Uiso 0.308(7) 1 calc R U P A 2
H2BB H 0.045271 -0.098077 -0.065575 0.039 Uiso 0.308(7) 1 calc R U P A 2
C3A C 0.0792(6) -0.2372(4) -0.0641(3) 0.0491(18) Uani 0.692(7) 1 d D . P A 1
H3AA H 0.012743 -0.247964 -0.042594 0.059 Uiso 0.692(7) 1 calc R U P A 1
H3AB H 0.073148 -0.283509 -0.095321 0.059 Uiso 0.692(7) 1 calc R U P A 1
C3B C 0.1122(14) -0.1751(8) -0.0126(7) 0.044(4) Uiso 0.308(7) 1 d D . P A 2
H3BA H 0.167773 -0.135567 0.026182 0.053 Uiso 0.308(7) 1 calc R U P A 2
H3BB H 0.036995 -0.195626 -0.000387 0.053 Uiso 0.308(7) 1 calc R U P A 2
C4A C 0.2022(8) -0.2144(5) -0.0089(4) 0.047(2) Uani 0.692(7) 1 d D . P A 1
H4AA H 0.211548 -0.256366 0.015040 0.056 Uiso 0.692(7) 1 calc R U P A 1
H4AB H 0.205218 -0.171074 0.025070 0.056 Uiso 0.692(7) 1 calc R U P A 1
C4B C 0.1715(18) -0.2354(11) -0.0235(11) 0.043(5) Uiso 0.308(7) 1 d D . P A 2
H4BA H 0.113257 -0.277578 -0.058836 0.052 Uiso 0.308(7) 1 calc R U P A 2
H4BB H 0.195429 -0.254100 0.019397 0.052 Uiso 0.308(7) 1 calc R U P A 2
C5A C 0.3076(10) -0.1934(6) -0.0402(5) 0.037(2) Uani 0.692(7) 1 d D . P A 1
H5AA H 0.386452 -0.177208 -0.003641 0.045 Uiso 0.692(7) 1 calc R U P A 1
H5AB H 0.308319 -0.237680 -0.071738 0.045 Uiso 0.692(7) 1 calc R U P A 1
C5B C 0.281(2) -0.2071(14) -0.0453(13) 0.033(6) Uiso 0.308(7) 1 d D . P A 2
H5BA H 0.317421 -0.248946 -0.054256 0.039 Uiso 0.308(7) 1 calc R U P A 2
H5BB H 0.342515 -0.168743 -0.007560 0.039 Uiso 0.308(7) 1 calc R U P A 2
C6A C 0.2921(5) -0.1303(3) -0.0790(3) 0.0328(13) Uani 0.692(7) 1 d D . P A 1
H6AA H 0.296549 -0.085040 -0.046867 0.039 Uiso 0.692(7) 1 calc R U P A 1
H6AB H 0.359297 -0.117789 -0.099782 0.039 Uiso 0.692(7) 1 calc R U P A 1
C6B C 0.2538(12) -0.1724(8) -0.1106(7) 0.034(3) Uiso 0.308(7) 1 d D . P A 2
H6BA H 0.331027 -0.150625 -0.120345 0.040 Uiso 0.308(7) 1 calc R U P A 2
H6BB H 0.201130 -0.211776 -0.150197 0.040 Uiso 0.308(7) 1 calc R U P A 2
C7 C 0.0516(4) -0.1312(3) -0.2581(3) 0.0519(13) Uani 1 1 d . . . . .
H7A H 0.063767 -0.105813 -0.296017 0.062 Uiso 1 1 calc R U . . .
H7B H 0.072579 -0.179430 -0.265215 0.062 Uiso 1 1 calc R U . . .
C8 C -0.0766(4) -0.1461(3) -0.2601(3) 0.0465(11) Uani 1 1 d . . . . .
C9 C -0.1794(4) -0.1512(2) -0.2624(2) 0.0415(10) Uani 1 1 d . . . . .
C10 C -0.3009(3) -0.1466(2) -0.2610(2) 0.0372(9) Uani 1 1 d . . . . .
H10A H -0.346267 -0.193714 -0.251781 0.045 Uiso 1 1 calc R U . . .
H10B H -0.347092 -0.138765 -0.305589 0.045 Uiso 1 1 calc R U . . .
C11 C -0.2590(4) -0.1130(2) -0.1198(2) 0.0365(9) Uani 1 1 d . . . . .
H11 H -0.204053 -0.145755 -0.124741 0.044 Uiso 1 1 calc R U . . .
C12 C -0.3776(4) -0.1620(3) -0.1141(3) 0.0478(11) Uani 1 1 d . . . . .
H12A H -0.416339 -0.201914 -0.155419 0.057 Uiso 1 1 calc R U . . .
H12B H -0.434986 -0.131253 -0.110805 0.057 Uiso 1 1 calc R U . . .
C13 C -0.3506(6) -0.1972(4) -0.0507(4) 0.085(2) Uani 1 1 d . . . . .
H13A H -0.428115 -0.226791 -0.045968 0.103 Uiso 1 1 calc R U . . .
H13B H -0.299507 -0.231678 -0.056217 0.103 Uiso 1 1 calc R U . . .
C14 C -0.2857(6) -0.1385(5) 0.0122(3) 0.098(3) Uani 1 1 d . . . . .
H14A H -0.265991 -0.163091 0.051825 0.117 Uiso 1 1 calc R U . . .
H14B H -0.340620 -0.107565 0.020253 0.117 Uiso 1 1 calc R U . . .
C15 C -0.1681(5) -0.0878(4) 0.0071(3) 0.0762(19) Uani 1 1 d . . . . .
H15A H -0.108917 -0.117500 0.004655 0.091 Uiso 1 1 calc R U . . .
H15B H -0.131476 -0.047873 0.048449 0.091 Uiso 1 1 calc R U . . .
C16 C -0.1934(4) -0.0524(3) -0.0563(2) 0.0502(12) Uani 1 1 d . . . . .
H16A H -0.244418 -0.017749 -0.051405 0.060 Uiso 1 1 calc R U . . .
H16B H -0.115440 -0.023203 -0.060895 0.060 Uiso 1 1 calc R U . . .
C17A C 0.5095(5) 0.2845(3) -0.2418(3) 0.0330(13) Uani 0.658(6) 1 d D . P B 1
H17A H 0.505867 0.330269 -0.212451 0.040 Uiso 0.658(6) 1 calc R U P B 1
C17B C 0.5680(12) 0.2633(7) -0.2586(6) 0.038(3) Uiso 0.342(6) 1 d D . P B 2
H17B H 0.639570 0.251729 -0.270913 0.046 Uiso 0.342(6) 1 calc R U P B 2
C18A C 0.3907(6) 0.2563(3) -0.2999(3) 0.0356(14) Uani 0.658(6) 1 d D . P B 1
H18A H 0.321115 0.245728 -0.280746 0.043 Uiso 0.658(6) 1 calc R U P B 1
H18B H 0.390516 0.208983 -0.327493 0.043 Uiso 0.658(6) 1 calc R U P B 1
C18B C 0.4573(12) 0.2357(7) -0.3199(6) 0.041(3) Uiso 0.342(6) 1 d D . P B 2
H18C H 0.383822 0.240432 -0.306714 0.049 Uiso 0.342(6) 1 calc R U P B 2
H18D H 0.446139 0.182152 -0.338053 0.049 Uiso 0.342(6) 1 calc R U P B 2
C19A C 0.3749(6) 0.3138(4) -0.3457(4) 0.0419(16) Uani 0.658(6) 1 d D . P B 1
H19A H 0.300463 0.292194 -0.384883 0.050 Uiso 0.658(6) 1 calc R U P B 1
H19B H 0.363991 0.358636 -0.319606 0.050 Uiso 0.658(6) 1 calc R U P B 1
C19B C 0.4727(14) 0.2816(8) -0.3751(7) 0.051(4) Uiso 0.342(6) 1 d D . P B 2
H19C H 0.540167 0.271954 -0.392201 0.062 Uiso 0.342(6) 1 calc R U P B 2
H19D H 0.396921 0.265957 -0.413925 0.062 Uiso 0.342(6) 1 calc R U P B 2
C20A C 0.4832(7) 0.3367(4) -0.3718(4) 0.0452(17) Uani 0.658(6) 1 d D . P B 1
H20A H 0.472369 0.376517 -0.398336 0.054 Uiso 0.658(6) 1 calc R U P B 1
H20B H 0.487750 0.293240 -0.402807 0.054 Uiso 0.658(6) 1 calc R U P B 1
C20B C 0.5005(16) 0.3650(10) -0.3464(9) 0.052(4) Uiso 0.342(6) 1 d D . P B 2
H20C H 0.514710 0.393486 -0.382138 0.063 Uiso 0.342(6) 1 calc R U P B 2
H20D H 0.428347 0.374939 -0.334645 0.063 Uiso 0.342(6) 1 calc R U P B 2
C21A C 0.6024(7) 0.3653(4) -0.3138(4) 0.0449(17) Uani 0.658(6) 1 d D . P B 1
H21A H 0.601731 0.411787 -0.285224 0.054 Uiso 0.658(6) 1 calc R U P B 1
H21B H 0.671913 0.377163 -0.332847 0.054 Uiso 0.658(6) 1 calc R U P B 1
C21B C 0.6078(17) 0.3923(11) -0.2852(10) 0.064(5) Uiso 0.342(6) 1 d D . P B 2
H21C H 0.615927 0.445345 -0.266841 0.076 Uiso 0.342(6) 1 calc R U P B 2
H21D H 0.682204 0.390065 -0.298479 0.076 Uiso 0.342(6) 1 calc R U P B 2
C22A C 0.6185(6) 0.3055(4) -0.2693(4) 0.0405(15) Uani 0.658(6) 1 d D . P B 1
H22A H 0.625674 0.260411 -0.296942 0.049 Uiso 0.658(6) 1 calc R U P B 1
H22B H 0.694435 0.325377 -0.230785 0.049 Uiso 0.658(6) 1 calc R U P B 1
C22B C 0.5991(13) 0.3473(7) -0.2300(7) 0.046(3) Uiso 0.342(6) 1 d D . P B 2
H22C H 0.535338 0.357706 -0.209941 0.056 Uiso 0.342(6) 1 calc R U P B 2
H22D H 0.677886 0.362711 -0.193388 0.056 Uiso 0.342(6) 1 calc R U P B 2
C23 C 0.4284(4) 0.2281(3) -0.1447(3) 0.0521(12) Uani 1 1 d . . . . .
H23A H 0.361652 0.241313 -0.176779 0.062 Uiso 1 1 calc R U . . .
H23B H 0.393085 0.180189 -0.132428 0.062 Uiso 1 1 calc R U . . .
C24 C 0.4790(4) 0.2861(2) -0.0834(2) 0.0437(10) Uani 1 1 d . . . . .
C25 C 0.5246(5) 0.3311(3) -0.0328(2) 0.0477(11) Uani 1 1 d . . . . .
C26 C 0.5841(5) 0.3833(3) 0.0318(2) 0.0634(16) Uani 1 1 d . . . . .
H26A H 0.574512 0.356790 0.069428 0.076 Uiso 1 1 calc R U . . .
H26B H 0.542679 0.423786 0.033665 0.076 Uiso 1 1 calc R U . . .
C27 C 0.7386(5) 0.4983(3) -0.0040(2) 0.0479(11) Uani 1 1 d D . . . .
H27 H 0.669329 0.518012 0.002651 0.058 Uiso 0.692(6) 1 calc R U P C 1
H27A H 0.672750 0.472882 -0.047311 0.058 Uiso 0.308(6) 1 calc R U P C 2
C28A C 0.7126(6) 0.4741(4) -0.0758(3) 0.0463(17) Uani 0.692(6) 1 d D . P C 1
H28A H 0.634129 0.434747 -0.093353 0.056 Uiso 0.692(6) 1 calc R U P C 1
H28B H 0.777389 0.452158 -0.084914 0.056 Uiso 0.692(6) 1 calc R U P C 1
C28B C 0.8553(14) 0.5143(9) -0.0263(8) 0.047(4) Uiso 0.308(6) 1 d D . P C 2
H28C H 0.926303 0.531843 0.015277 0.056 Uiso 0.308(6) 1 calc R U P C 2
H28D H 0.860872 0.466571 -0.050295 0.056 Uiso 0.308(6) 1 calc R U P C 2
C29A C 0.7052(8) 0.5379(5) -0.1126(4) 0.067(2) Uani 0.692(6) 1 d D . P C 1
H29A H 0.694342 0.520133 -0.161544 0.080 Uiso 0.692(6) 1 calc R U P C 1
H29B H 0.632570 0.554666 -0.109174 0.080 Uiso 0.692(6) 1 calc R U P C 1
C29B C 0.8666(15) 0.5715(9) -0.0723(8) 0.046(4) Uiso 0.308(6) 1 d D . P C 2
H29C H 0.951238 0.585748 -0.075109 0.055 Uiso 0.308(6) 1 calc R U P C 2
H29D H 0.811170 0.549321 -0.118887 0.055 Uiso 0.308(6) 1 calc R U P C 2
C30A C 0.8141(8) 0.6020(5) -0.0854(3) 0.059(2) Uani 0.692(6) 1 d D . P C 1
H30A H 0.801289 0.643821 -0.108956 0.070 Uiso 0.692(6) 1 calc R U P C 1
H30B H 0.885259 0.587577 -0.094548 0.070 Uiso 0.692(6) 1 calc R U P C 1
C30B C 0.8339(15) 0.6408(10) -0.0439(10) 0.051(4) Uiso 0.308(6) 1 d D . P C 2
H30C H 0.895402 0.665763 0.000448 0.062 Uiso 0.308(6) 1 calc R U P C 2
H30D H 0.837081 0.676243 -0.075522 0.062 Uiso 0.308(6) 1 calc R U P C 2
C31A C 0.8411(12) 0.6284(4) -0.0077(4) 0.090(4) Uani 0.692(6) 1 d D . P C 1
H31A H 0.917556 0.669404 0.010134 0.108 Uiso 0.692(6) 1 calc R U P C 1
H31B H 0.773800 0.647605 0.001510 0.108 Uiso 0.692(6) 1 calc R U P C 1
C31B C 0.7100(17) 0.6228(11) -0.0339(10) 0.064(5) Uiso 0.308(6) 1 d D . P C 2
H31C H 0.647087 0.599719 -0.078135 0.077 Uiso 0.308(6) 1 calc R U P C 2
H31D H 0.692775 0.669159 -0.014947 0.077 Uiso 0.308(6) 1 calc R U P C 2
C32A C 0.8536(9) 0.5623(4) 0.0277(3) 0.072(3) Uani 0.692(6) 1 d D . P C 1
H32A H 0.925586 0.546112 0.022047 0.087 Uiso 0.692(6) 1 calc R U P C 1
H32B H 0.865231 0.577388 0.077066 0.087 Uiso 0.692(6) 1 calc R U P C 1
C32B C 0.7072(14) 0.5677(8) 0.0162(7) 0.043(3) Uiso 0.308(6) 1 d D . P C 2
H32C H 0.764543 0.593926 0.061357 0.052 Uiso 0.308(6) 1 calc R U P C 2
H32D H 0.624267 0.554280 0.021572 0.052 Uiso 0.308(6) 1 calc R U P C 2
C33 C 0.5622(4) 0.4078(2) 0.3797(2) 0.0327(8) Uani 1 1 d . . . . .
H33 H 0.476954 0.381187 0.377252 0.039 Uiso 1 1 calc R U . . .
C34 C 0.6126(4) 0.4686(2) 0.4437(2) 0.0385(9) Uani 1 1 d . . . . .
H34A H 0.560538 0.503593 0.441663 0.046 Uiso 1 1 calc R U . . .
H34B H 0.696028 0.497283 0.446558 0.046 Uiso 1 1 calc R U . . .
C35 C 0.6158(4) 0.4333(3) 0.5068(2) 0.0439(10) Uani 1 1 d . . . . .
H35A H 0.652295 0.473090 0.548247 0.053 Uiso 1 1 calc R U . . .
H35B H 0.531287 0.408818 0.505723 0.053 Uiso 1 1 calc R U . . .
C36 C 0.6883(5) 0.3765(3) 0.5102(3) 0.0614(14) Uani 1 1 d . . . . .
H36A H 0.684981 0.353191 0.550393 0.074 Uiso 1 1 calc R U . . .
H36B H 0.774752 0.401696 0.515827 0.074 Uiso 1 1 calc R U . . .
C37 C 0.6388(7) 0.3167(3) 0.4465(3) 0.0719(18) Uani 1 1 d . . . . .
H37A H 0.555315 0.287959 0.443471 0.086 Uiso 1 1 calc R U . . .
H37B H 0.690729 0.281534 0.448771 0.086 Uiso 1 1 calc R U . . .
C38 C 0.6355(5) 0.3510(3) 0.3821(3) 0.0524(12) Uani 1 1 d . . . . .
H38A H 0.719704 0.375428 0.382631 0.063 Uiso 1 1 calc R U . . .
H38B H 0.598220 0.310909 0.340807 0.063 Uiso 1 1 calc R U . . .
C39 C 0.4561(4) 0.3741(3) 0.2384(2) 0.0439(10) Uani 1 1 d . . . . .
H39A H 0.455163 0.386963 0.193282 0.053 Uiso 1 1 calc R U . . .
H39B H 0.488036 0.329625 0.242008 0.053 Uiso 1 1 calc R U . . .
C40 C 0.3323(4) 0.3568(3) 0.2441(2) 0.0481(11) Uani 1 1 d . . . . .
C41 C 0.2335(4) 0.3493(3) 0.2508(3) 0.0526(12) Uani 1 1 d . . . . .
C42 C 0.1128(4) 0.3471(3) 0.2583(3) 0.0640(16) Uani 1 1 d . . . . .
H42A H 0.077922 0.298435 0.269401 0.077 Uiso 1 1 calc R U . . .
H42B H 0.058118 0.351302 0.214537 0.077 Uiso 1 1 calc R U . . .
C43 C 0.1020(4) 0.3778(2) 0.3962(3) 0.0497(12) Uani 1 1 d . . . . .
H43 H 0.111021 0.418423 0.435031 0.060 Uiso 1 1 calc R U . . .
C44 C 0.2038(5) 0.3410(3) 0.4201(4) 0.0736(18) Uani 1 1 d . . . . .
H44A H 0.199846 0.300574 0.383031 0.088 Uiso 1 1 calc R U . . .
H44B H 0.283840 0.378430 0.431340 0.088 Uiso 1 1 calc R U . . .
C45 C 0.1917(6) 0.3087(3) 0.4825(4) 0.087(2) Uani 1 1 d . . . . .
H45A H 0.204615 0.350035 0.520883 0.105 Uiso 1 1 calc R U . . .
H45B H 0.255774 0.282447 0.495969 0.105 Uiso 1 1 calc R U . . .
C46 C 0.0661(6) 0.2538(3) 0.4694(4) 0.088(2) Uani 1 1 d . . . . .
H46A H 0.056674 0.209601 0.434645 0.105 Uiso 1 1 calc R U . . .
H46B H 0.060135 0.236464 0.511981 0.105 Uiso 1 1 calc R U . . .
C47 C -0.0353(5) 0.2902(3) 0.4448(3) 0.0605(14) Uani 1 1 d . . . . .
H47A H -0.032675 0.329980 0.481966 0.073 Uiso 1 1 calc R U . . .
H47B H -0.115047 0.252301 0.432961 0.073 Uiso 1 1 calc R U . . .
C48 C -0.0239(4) 0.3238(2) 0.3826(2) 0.0468(11) Uani 1 1 d . . . . .
H48A H -0.087215 0.350913 0.370350 0.056 Uiso 1 1 calc R U . . .
H48B H -0.038159 0.283144 0.343461 0.056 Uiso 1 1 calc R U . . .
C49A C 0.9777(6) 0.7774(3) 0.2451(3) 0.0439(14) Uani 0.816(7) 1 d D . P D 1
H49A H 0.891632 0.780352 0.228113 0.053 Uiso 0.816(7) 1 calc R U P D 1
C49B C 1.049(2) 0.7792(11) 0.2621(10) 0.024(4) Uiso 0.184(7) 1 d D . P D 2
H49B H 1.117725 0.819848 0.294521 0.029 Uiso 0.184(7) 1 calc R U P D 2
C50A C 1.0084(9) 0.7458(3) 0.1844(3) 0.071(3) Uani 0.816(7) 1 d D . P D 1
H50A H 0.952182 0.695418 0.163683 0.086 Uiso 0.816(7) 1 calc R U P D 1
H50B H 1.092603 0.740507 0.198474 0.086 Uiso 0.816(7) 1 calc R U P D 1
C50B C 1.094(2) 0.7472(12) 0.2062(12) 0.035(5) Uiso 0.184(7) 1 d D . P D 2
H50C H 1.031129 0.702527 0.176877 0.042 Uiso 0.184(7) 1 calc R U P D 2
H50D H 1.168193 0.731362 0.226669 0.042 Uiso 0.184(7) 1 calc R U P D 2
C51A C 0.9983(10) 0.7966(4) 0.1311(3) 0.102(4) Uani 0.816(7) 1 d D . P D 1
H51A H 1.022145 0.775528 0.091790 0.123 Uiso 0.816(7) 1 calc R U P D 1
H51B H 0.912680 0.798833 0.114130 0.123 Uiso 0.816(7) 1 calc R U P D 1
C51B C 1.125(2) 0.8053(12) 0.1624(11) 0.037(5) Uiso 0.184(7) 1 d D . P D 2
H51C H 1.197386 0.846144 0.190126 0.045 Uiso 0.184(7) 1 calc R U P D 2
H51D H 1.146465 0.781203 0.123375 0.045 Uiso 0.184(7) 1 calc R U P D 2
C52A C 1.0814(7) 0.8754(3) 0.1631(3) 0.0579(18) Uani 0.816(7) 1 d D . P D 1
H52A H 1.167472 0.873515 0.177991 0.069 Uiso 0.816(7) 1 calc R U P D 1
H52B H 1.073834 0.908014 0.128850 0.069 Uiso 0.816(7) 1 calc R U P D 1
C52B C 1.018(3) 0.8384(18) 0.1355(13) 0.044(6) Uiso 0.184(7) 1 d D . P D 2
H52C H 1.044994 0.877784 0.110548 0.052 Uiso 0.184(7) 1 calc R U P D 2
H52D H 0.951026 0.798494 0.102194 0.052 Uiso 0.184(7) 1 calc R U P D 2
C53A C 1.0470(6) 0.9069(3) 0.2226(3) 0.0526(15) Uani 0.816(7) 1 d D . P D 1
H53A H 0.962658 0.911654 0.206827 0.063 Uiso 0.816(7) 1 calc R U P D 1
H53B H 1.102035 0.957663 0.243249 0.063 Uiso 0.816(7) 1 calc R U P D 1
C53B C 0.970(3) 0.8705(17) 0.1866(15) 0.061(8) Uiso 0.184(7) 1 d D . P D 2
H53C H 0.892676 0.881605 0.164110 0.073 Uiso 0.184(7) 1 calc R U P D 2
H53D H 1.028969 0.917963 0.213729 0.073 Uiso 0.184(7) 1 calc R U P D 2
C54A C 1.0547(5) 0.8577(3) 0.2768(3) 0.0359(12) Uani 0.816(7) 1 d D . P D 1
H54A H 1.140810 0.857900 0.296852 0.043 Uiso 0.816(7) 1 calc R U P D 1
H54B H 1.025083 0.878274 0.313825 0.043 Uiso 0.816(7) 1 calc R U P D 1
C54B C 0.946(3) 0.8122(17) 0.2357(15) 0.054(7) Uiso 0.184(7) 1 d D . P D 2
H54C H 0.928218 0.838091 0.275150 0.064 Uiso 0.184(7) 1 calc R U P D 2
H54D H 0.872949 0.770988 0.210452 0.064 Uiso 0.184(7) 1 calc R U P D 2
C55 C 1.1366(4) 0.7175(3) 0.3449(2) 0.0442(10) Uani 1 1 d . . . . .
H55A H 1.137657 0.668496 0.358073 0.053 Uiso 1 1 calc R U . . .
H55B H 1.175802 0.721512 0.308020 0.053 Uiso 1 1 calc R U . . .
C56 C 1.2098(4) 0.7768(2) 0.4038(2) 0.0377(9) Uani 1 1 d . . . . .
C57 C 1.2696(4) 0.8232(2) 0.4528(2) 0.0413(10) Uani 1 1 d . . . . .
C58 C 1.3374(4) 0.8795(3) 0.5143(2) 0.0517(12) Uani 1 1 d . . . . .
H58A H 1.395853 0.919320 0.502857 0.062 Uiso 1 1 calc R U . . .
H58B H 1.384914 0.856033 0.548068 0.062 Uiso 1 1 calc R U . . .
C59A C 1.2148(5) 1.0041(3) 0.5130(3) 0.0319(14) Uani 0.661(7) 1 d D . P E 1
H59A H 1.158631 1.024942 0.534139 0.038 Uiso 0.661(7) 1 calc R U P E 1
C59B C 1.2306(9) 0.9781(6) 0.4886(6) 0.023(2) Uiso 0.339(7) 1 d D . P E 2
H59B H 1.226449 0.947996 0.444073 0.028 Uiso 0.339(7) 1 calc R U P E 2
C60A C 1.1500(6) 0.9798(3) 0.4369(3) 0.0384(15) Uani 0.661(7) 1 d D . P E 1
H60A H 1.071264 0.942230 0.429207 0.046 Uiso 0.661(7) 1 calc R U P E 1
H60B H 1.200746 0.956204 0.414210 0.046 Uiso 0.661(7) 1 calc R U P E 1
C60B C 1.1126(10) 1.0005(6) 0.4823(6) 0.030(3) Uiso 0.339(7) 1 d D . P E 2
H60C H 1.112773 1.024619 0.527843 0.036 Uiso 0.339(7) 1 calc R U P E 2
H60D H 1.042634 0.955255 0.465691 0.036 Uiso 0.339(7) 1 calc R U P E 2
C61A C 1.1272(7) 1.0473(4) 0.4059(4) 0.0437(17) Uani 0.661(7) 1 d D . P E 1
H61A H 1.090219 1.031139 0.355950 0.052 Uiso 0.661(7) 1 calc R U P E 1
H61B H 1.068627 1.066951 0.424819 0.052 Uiso 0.661(7) 1 calc R U P E 1
C61B C 1.0979(12) 1.0546(7) 0.4333(7) 0.034(3) Uiso 0.339(7) 1 d D . P E 2
H61C H 1.023248 1.070896 0.432320 0.041 Uiso 0.339(7) 1 calc R U P E 2
H61D H 1.088723 1.028706 0.386659 0.041 Uiso 0.339(7) 1 calc R U P E 2
C62A C 1.2439(7) 1.1089(4) 0.4207(4) 0.0442(17) Uani 0.661(7) 1 d D . P E 1
H62A H 1.299730 1.090846 0.398149 0.053 Uiso 0.661(7) 1 calc R U P E 1
H62B H 1.225033 1.152346 0.401642 0.053 Uiso 0.661(7) 1 calc R U P E 1
C62B C 1.2092(10) 1.1233(6) 0.4553(6) 0.033(3) Uiso 0.339(7) 1 d D . P E 2
H62C H 1.199767 1.156410 0.421609 0.040 Uiso 0.339(7) 1 calc R U P E 2
H62D H 1.213689 1.151858 0.500024 0.040 Uiso 0.339(7) 1 calc R U P E 2
C63A C 1.3062(6) 1.1331(3) 0.4966(3) 0.0420(17) Uani 0.661(7) 1 d D . P E 1
H63A H 1.253428 1.155449 0.518562 0.050 Uiso 0.661(7) 1 calc R U P E 1
H63B H 1.383921 1.171838 0.504821 0.050 Uiso 0.661(7) 1 calc R U P E 1
C63B C 1.3247(10) 1.1006(7) 0.4608(6) 0.032(3) Uiso 0.339(7) 1 d D . P E 2
H63C H 1.394911 1.145751 0.477016 0.038 Uiso 0.339(7) 1 calc R U P E 2
H63D H 1.323412 1.076529 0.415022 0.038 Uiso 0.339(7) 1 calc R U P E 2
C64A C 1.3319(6) 1.0667(4) 0.5284(4) 0.0361(15) Uani 0.661(7) 1 d D . P E 1
H64A H 1.391526 1.047729 0.509956 0.043 Uiso 0.661(7) 1 calc R U P E 1
H64B H 1.368060 1.083322 0.578387 0.043 Uiso 0.661(7) 1 calc R U P E 1
C64B C 1.3418(12) 1.0456(7) 0.5103(7) 0.025(3) Uiso 0.339(7) 1 d D . P E 2
H64C H 1.415823 1.028922 0.510053 0.030 Uiso 0.339(7) 1 calc R U P E 2
H64D H 1.352774 1.071191 0.557290 0.030 Uiso 0.339(7) 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 59.577(15) . . ?
Cu3 I1 Cu1 57.722(14) . . ?
Cu3 I1 Cu2 62.831(15) . . ?
Cu2 I2 Cu1 59.996(15) . . ?
Cu2 I2 Cu4 59.890(15) . . ?
Cu4 I2 Cu1 61.467(15) . . ?
Cu1 I3 Cu3 59.683(15) . . ?
Cu1 I3 Cu4 61.423(15) . . ?
Cu3 I3 Cu4 59.733(16) . . ?
Cu2 I4 Cu3 61.696(14) . . ?
Cu4 I4 Cu2 60.395(15) . . ?
Cu4 I4 Cu3 60.191(16) . . ?
Cu5 I5 Cu7 58.928(16) . . ?
Cu6 I5 Cu5 63.079(16) . . ?
Cu6 I5 Cu7 60.634(17) . . ?
Cu6 I6 Cu5 61.918(16) . . ?
Cu8 I6 Cu5 59.772(15) . . ?
Cu8 I6 Cu6 60.203(17) . . ?
Cu5 I7 Cu8 58.899(15) . . ?
Cu7 I7 Cu5 60.518(16) . . ?
Cu7 I7 Cu8 60.529(17) . . ?
Cu6 I8 Cu7 61.329(17) . . ?
Cu6 I8 Cu8 59.771(17) . . ?
Cu7 I8 Cu8 61.177(17) . . ?
I1 Cu1 Cu4 106.849(19) . . ?
I2 Cu1 I1 112.417(18) . . ?
I2 Cu1 Cu4 58.534(15) . . ?
I3 Cu1 I1 114.313(18) . . ?
I3 Cu1 I2 112.251(18) . . ?
I3 Cu1 Cu2 112.587(19) . . ?
I3 Cu1 Cu4 62.783(15) . . ?
Cu2 Cu1 I1 59.499(14) . . ?
Cu2 Cu1 I2 58.757(15) . . ?
Cu2 Cu1 Cu4 58.490(17) . . ?
Cu3 Cu1 I1 59.854(15) . . ?
Cu3 Cu1 I2 110.79(2) . . ?
Cu3 Cu1 I3 60.589(15) . . ?
Cu3 Cu1 Cu2 63.565(17) . . ?
Cu3 Cu1 Cu4 60.467(18) . . ?
S1 Cu1 I1 105.63(3) . . ?
S1 Cu1 I2 96.52(3) . . ?
S1 Cu1 I3 114.24(3) . . ?
S1 Cu1 Cu2 132.64(3) . . ?
S1 Cu1 Cu3 152.21(3) . . ?
S1 Cu1 Cu4 144.84(3) . . ?
I1 Cu2 Cu1 60.924(15) . . ?
I1 Cu2 Cu3 58.092(14) . . ?
I2 Cu2 I1 115.893(18) . . ?
I2 Cu2 I4 113.526(18) . . ?
I2 Cu2 Cu1 61.247(15) . . ?
I2 Cu2 Cu3 107.221(19) . . ?
I2 Cu2 Cu4 60.547(16) . . ?
I4 Cu2 I1 108.989(17) . . ?
I4 Cu2 Cu1 108.724(19) . . ?
I4 Cu2 Cu3 60.749(15) . . ?
Cu1 Cu2 Cu3 56.654(16) . . ?
Cu4 Cu2 I1 110.89(2) . . ?
Cu4 Cu2 I4 58.936(15) . . ?
Cu4 Cu2 Cu1 62.118(18) . . ?
Cu4 Cu2 Cu3 59.417(17) . . ?
S8 Cu2 I1 100.31(3) 1_444 . ?
S8 Cu2 I2 102.92(3) 1_444 . ?
S8 Cu2 I4 114.50(3) 1_444 . ?
S8 Cu2 Cu1 136.62(3) 1_444 . ?
S8 Cu2 Cu3 148.49(3) 1_444 . ?
S8 Cu2 Cu4 148.60(3) 1_444 . ?
I1 Cu3 I4 107.145(18) . . ?
I1 Cu3 Cu2 59.076(14) . . ?
I1 Cu3 Cu4 110.531(19) . . ?
I3 Cu3 I1 115.828(19) . . ?
I3 Cu3 I4 115.336(19) . . ?
I3 Cu3 Cu2 108.840(19) . . ?
I3 Cu3 Cu4 63.321(16) . . ?
I4 Cu3 Cu2 57.554(14) . . ?
Cu1 Cu3 I1 62.424(15) . . ?
Cu1 Cu3 I3 59.729(15) . . ?
Cu1 Cu3 I4 108.657(19) . . ?
Cu1 Cu3 Cu2 59.781(17) . . ?
Cu1 Cu3 Cu4 62.736(18) . . ?
Cu4 Cu3 I4 57.391(15) . . ?
Cu4 Cu3 Cu2 58.029(16) . . ?
S2 Cu3 I1 111.73(3) 1_655 . ?
S2 Cu3 I3 108.46(3) 1_655 . ?
S2 Cu3 I4 96.77(3) 1_655 . ?
S2 Cu3 Cu1 154.54(3) 1_655 . ?
S2 Cu3 Cu2 141.28(3) 1_655 . ?
S2 Cu3 Cu4 135.49(3) 1_655 . ?
I2 Cu4 I3 107.570(18) . . ?
I2 Cu4 Cu1 59.999(15) . . ?
I2 Cu4 Cu3 108.907(19) . . ?
I4 Cu4 I2 114.190(19) . . ?
I4 Cu4 I3 114.12(2) . . ?
I4 Cu4 Cu1 107.93(2) . . ?
I4 Cu4 Cu2 60.668(16) . . ?
I4 Cu4 Cu3 62.419(16) . . ?
Cu1 Cu4 I3 55.794(15) . . ?
Cu2 Cu4 I2 59.564(15) . . ?
Cu2 Cu4 I3 107.38(2) . . ?
Cu2 Cu4 Cu1 59.391(17) . . ?
Cu2 Cu4 Cu3 62.553(18) . . ?
Cu3 Cu4 I3 56.946(15) . . ?
Cu3 Cu4 Cu1 56.797(17) . . ?
S3 Cu4 I2 109.04(4) . . ?
S3 Cu4 I3 92.91(3) . . ?
S3 Cu4 I4 116.83(4) . . ?
S3 Cu4 Cu1 133.40(4) . . ?
S3 Cu4 Cu2 158.80(4) . . ?
S3 Cu4 Cu3 137.18(4) . . ?
I5 Cu5 I6 108.086(18) . . ?
I5 Cu5 Cu6 58.449(16) . . ?
I5 Cu5 Cu8 108.90(2) . . ?
I6 Cu5 Cu6 57.880(17) . . ?
I7 Cu5 I5 113.43(2) . . ?
I7 Cu5 I6 115.947(18) . . ?
I7 Cu5 Cu6 109.29(2) . . ?
I7 Cu5 Cu7 59.450(16) . . ?
I7 Cu5 Cu8 63.973(16) . . ?
Cu7 Cu5 I5 60.746(16) . . ?
Cu7 Cu5 I6 108.39(2) . . ?
Cu7 Cu5 Cu6 59.628(19) . . ?
Cu7 Cu5 Cu8 61.97(2) . . ?
Cu8 Cu5 I6 57.501(16) . . ?
Cu8 Cu5 Cu6 58.046(17) . . ?
S5 Cu5 I5 109.52(3) . . ?
S5 Cu5 I6 97.27(3) . . ?
S5 Cu5 I7 111.36(3) . . ?
S5 Cu5 Cu6 138.75(3) . . ?
S5 Cu5 Cu7 154.24(3) . . ?
S5 Cu5 Cu8 139.15(3) . . ?
I5 Cu6 I6 110.09(2) . . ?
I5 Cu6 Cu5 58.472(15) . . ?
I5 Cu6 Cu7 59.898(16) . . ?
I6 Cu6 Cu5 60.202(16) . . ?
I6 Cu6 Cu7 108.33(2) . . ?
I8 Cu6 I5 113.22(2) . . ?
I8 Cu6 I6 114.03(2) . . ?
I8 Cu6 Cu5 107.266(19) . . ?
I8 Cu6 Cu7 60.108(17) . . ?
I8 Cu6 Cu8 61.422(17) . . ?
Cu7 Cu6 Cu5 57.224(18) . . ?
Cu8 Cu6 I5 109.46(2) . . ?
Cu8 Cu6 I6 58.508(18) . . ?
Cu8 Cu6 Cu5 58.662(17) . . ?
Cu8 Cu6 Cu7 61.315(19) . . ?
S4 Cu6 I5 101.02(3) . . ?
S4 Cu6 I6 107.11(4) . . ?
S4 Cu6 I8 110.43(4) . . ?
S4 Cu6 Cu5 141.98(4) . . ?
S4 Cu6 Cu7 143.87(4) . . ?
S4 Cu6 Cu8 149.21(4) . . ?
I5 Cu7 Cu6 59.468(16) . . ?
I5 Cu7 Cu8 106.83(2) . . ?
I7 Cu7 I5 113.57(2) . . ?
I7 Cu7 I8 114.64(2) . . ?
I7 Cu7 Cu5 60.032(16) . . ?
I7 Cu7 Cu6 112.67(2) . . ?
I7 Cu7 Cu8 63.336(17) . . ?
I8 Cu7 I5 111.49(2) . . ?
I8 Cu7 Cu6 58.562(17) . . ?
I8 Cu7 Cu8 59.907(18) . . ?
Cu5 Cu7 I5 60.326(16) . . ?
Cu5 Cu7 I8 110.86(2) . . ?
Cu5 Cu7 Cu6 63.149(19) . . ?
Cu5 Cu7 Cu8 59.703(19) . . ?
Cu6 Cu7 Cu8 58.474(19) . . ?
S6 Cu7 I5 111.49(3) 1_655 . ?
S6 Cu7 I7 107.16(4) 1_655 . ?
S6 Cu7 I8 97.23(4) 1_655 . ?
S6 Cu7 Cu5 151.86(4) 1_655 . ?
S6 Cu7 Cu6 139.25(4) 1_655 . ?
S6 Cu7 Cu8 140.71(4) 1_655 . ?
I6 Cu8 I7 114.49(2) . . ?
I6 Cu8 I8 114.18(2) . . ?
I6 Cu8 Cu5 62.727(16) . . ?
I6 Cu8 Cu6 61.289(18) . . ?
I6 Cu8 Cu7 109.66(2) . . ?
I8 Cu8 I7 107.62(2) . . ?
I8 Cu8 Cu7 58.916(18) . . ?
Cu5 Cu8 I7 57.128(15) . . ?
Cu5 Cu8 I8 108.85(2) . . ?
Cu5 Cu8 Cu7 58.323(18) . . ?
Cu6 Cu8 I7 108.04(2) . . ?
Cu6 Cu8 I8 58.807(18) . . ?
Cu6 Cu8 Cu5 63.292(18) . . ?
Cu6 Cu8 Cu7 60.21(2) . . ?
Cu7 Cu8 I7 56.134(16) . . ?
S7 Cu8 I6 115.09(4) . . ?
S7 Cu8 I7 93.75(3) . . ?
S7 Cu8 I8 109.78(3) . . ?
S7 Cu8 Cu5 137.21(4) . . ?
S7 Cu8 Cu6 157.47(3) . . ?
S7 Cu8 Cu7 133.71(4) . . ?
C1A S1 Cu1 109.81(17) . . ?
C1B S1 Cu1 112.2(4) . . ?
C7 S1 Cu1 99.01(15) . . ?
C7 S1 C1A 94.7(3) . . ?
C7 S1 C1B 121.3(4) . . ?
C10 S2 Cu3 105.04(13) . 1_455 ?
C10 S2 C11 100.2(2) . . ?
C11 S2 Cu3 115.15(13) . 1_455 ?
C17A S3 Cu4 116.48(19) . . ?
C17B S3 Cu4 102.7(4) . . ?
C23 S3 Cu4 102.41(15) . . ?
C23 S3 C17A 92.7(3) . . ?
C23 S3 C17B 123.0(4) . . ?
C26 S4 Cu6 101.34(16) . . ?
C27 S4 Cu6 110.37(16) . . ?
C27 S4 C26 100.5(3) . . ?
C33 S5 Cu5 113.80(13) . . ?
C39 S5 Cu5 103.40(14) . . ?
C39 S5 C33 100.1(2) . . ?
C42 S6 Cu7 104.56(18) . 1_455 ?
C43 S6 Cu7 110.14(15) . 1_455 ?
C43 S6 C42 104.2(3) . . ?
C49A S7 Cu8 109.59(18) . . ?
C49B S7 Cu8 116.5(6) . . ?
C55 S7 Cu8 99.63(15) . . ?
C55 S7 C49A 105.8(3) . . ?
C55 S7 C49B 80.4(7) . . ?
C58 S8 Cu2 104.70(15) . 1_666 ?
C58 S8 C59A 109.1(3) . . ?
C59A S8 Cu2 105.1(2) . 1_666 ?
C59B S8 C58 87.7(4) . . ?
S1 C1A H1A 109.1 . . ?
C2A C1A S1 109.4(4) . . ?
C2A C1A H1A 109.1 . . ?
C6A C1A S1 108.6(4) . . ?
C6A C1A H1A 109.1 . . ?
C6A C1A C2A 111.4(5) . . ?
S1 C1B H1B 107.5 . . ?
C2B C1B S1 112.4(8) . . ?
C2B C1B H1B 107.5 . . ?
C6B C1B S1 109.5(9) . . ?
C6B C1B H1B 107.5 . . ?
C6B C1B C2B 112.3(11) . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
C1A C2A C3A 110.6(5) . . ?
H2AA C2A H2AB 108.1 . . ?
C3A C2A H2AA 109.5 . . ?
C3A C2A H2AB 109.5 . . ?
C1B C2B H2BA 109.4 . . ?
C1B C2B H2BB 109.4 . . ?
C1B C2B C3B 111.0(11) . . ?
H2BA C2B H2BB 108.0 . . ?
C3B C2B H2BA 109.4 . . ?
C3B C2B H2BB 109.4 . . ?
C2A C3A H3AA 109.3 . . ?
C2A C3A H3AB 109.3 . . ?
H3AA C3A H3AB 108.0 . . ?
C4A C3A C2A 111.5(6) . . ?
C4A C3A H3AA 109.3 . . ?
C4A C3A H3AB 109.3 . . ?
C2B C3B H3BA 109.2 . . ?
C2B C3B H3BB 109.2 . . ?
H3BA C3B H3BB 107.9 . . ?
C4B C3B C2B 112.2(14) . . ?
C4B C3B H3BA 109.2 . . ?
C4B C3B H3BB 109.2 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A C5A 110.7(7) . . ?
H4AA C4A H4AB 108.1 . . ?
C5A C4A H4AA 109.5 . . ?
C5A C4A H4AB 109.5 . . ?
C3B C4B H4BA 109.6 . . ?
C3B C4B H4BB 109.6 . . ?
C3B C4B C5B 110.3(18) . . ?
H4BA C4B H4BB 108.1 . . ?
C5B C4B H4BA 109.6 . . ?
C5B C4B H4BB 109.6 . . ?
C4A C5A H5AA 109.7 . . ?
C4A C5A H5AB 109.7 . . ?
H5AA C5A H5AB 108.2 . . ?
C6A C5A C4A 110.0(8) . . ?
C6A C5A H5AA 109.7 . . ?
C6A C5A H5AB 109.7 . . ?
C4B C5B H5BA 108.9 . . ?
C4B C5B H5BB 108.9 . . ?
C4B C5B C6B 113.4(18) . . ?
H5BA C5B H5BB 107.7 . . ?
C6B C5B H5BA 108.9 . . ?
C6B C5B H5BB 108.9 . . ?
C1A C6A C5A 110.7(6) . . ?
C1A C6A H6AA 109.5 . . ?
C1A C6A H6AB 109.5 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 108.1 . . ?
C1B C6B C5B 109.4(14) . . ?
C1B C6B H6BA 109.8 . . ?
C1B C6B H6BB 109.8 . . ?
C5B C6B H6BA 109.8 . . ?
C5B C6B H6BB 109.8 . . ?
H6BA C6B H6BB 108.2 . . ?
S1 C7 H7A 109.1 . . ?
S1 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 S1 112.7(3) . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C9 C8 C7 173.7(5) . . ?
C8 C9 C10 172.0(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 108.0 . . ?
C12 C11 S2 112.4(3) . . ?
C12 C11 H11 108.0 . . ?
C16 C11 S2 108.5(3) . . ?
C16 C11 H11 108.0 . . ?
C16 C11 C12 111.8(4) . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C11 C12 C13 109.8(4) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 C12 111.1(6) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C13 C14 C15 112.4(5) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 C16 110.9(4) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C11 C16 C15 110.1(5) . . ?
C11 C16 H16A 109.6 . . ?
C11 C16 H16B 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.2 . . ?
S3 C17A H17A 108.4 . . ?
C18A C17A S3 114.7(4) . . ?
C18A C17A H17A 108.4 . . ?
C18A C17A C22A 110.8(5) . . ?
C22A C17A S3 105.8(4) . . ?
C22A C17A H17A 108.4 . . ?
S3 C17B H17B 109.0 . . ?
C18B C17B S3 110.4(9) . . ?
C18B C17B H17B 109.0 . . ?
C18B C17B C22B 113.7(11) . . ?
C22B C17B S3 105.6(9) . . ?
C22B C17B H17B 109.0 . . ?
C17A C18A H18A 109.3 . . ?
C17A C18A H18B 109.3 . . ?
C17A C18A C19A 111.4(5) . . ?
H18A C18A H18B 108.0 . . ?
C19A C18A H18A 109.3 . . ?
C19A C18A H18B 109.3 . . ?
C17B C18B H18C 109.7 . . ?
C17B C18B H18D 109.7 . . ?
C17B C18B C19B 109.8(11) . . ?
H18C C18B H18D 108.2 . . ?
C19B C18B H18C 109.7 . . ?
C19B C18B H18D 109.7 . . ?
C18A C19A H19A 109.3 . . ?
C18A C19A H19B 109.3 . . ?
H19A C19A H19B 107.9 . . ?
C20A C19A C18A 111.7(6) . . ?
C20A C19A H19A 109.3 . . ?
C20A C19A H19B 109.3 . . ?
C18B C19B H19C 109.6 . . ?
C18B C19B H19D 109.6 . . ?
H19C C19B H19D 108.1 . . ?
C20B C19B C18B 110.5(12) . . ?
C20B C19B H19C 109.6 . . ?
C20B C19B H19D 109.6 . . ?
C19A C20A H20A 109.3 . . ?
C19A C20A H20B 109.3 . . ?
C19A C20A C21A 111.8(6) . . ?
H20A C20A H20B 107.9 . . ?
C21A C20A H20A 109.3 . . ?
C21A C20A H20B 109.3 . . ?
C19B C20B H20C 108.9 . . ?
C19B C20B H20D 108.9 . . ?
H20C C20B H20D 107.7 . . ?
C21B C20B C19B 113.4(15) . . ?
C21B C20B H20C 108.9 . . ?
C21B C20B H20D 108.9 . . ?
C20A C21A H21A 109.6 . . ?
C20A C21A H21B 109.6 . . ?
C20A C21A C22A 110.3(5) . . ?
H21A C21A H21B 108.1 . . ?
C22A C21A H21A 109.6 . . ?
C22A C21A H21B 109.6 . . ?
C20B C21B H21C 109.1 . . ?
C20B C21B H21D 109.1 . . ?
C20B C21B C22B 112.6(15) . . ?
H21C C21B H21D 107.8 . . ?
C22B C21B H21C 109.1 . . ?
C22B C21B H21D 109.1 . . ?
C17A C22A C21A 110.1(5) . . ?
C17A C22A H22A 109.6 . . ?
C17A C22A H22B 109.6 . . ?
C21A C22A H22A 109.6 . . ?
C21A C22A H22B 109.6 . . ?
H22A C22A H22B 108.2 . . ?
C17B C22B H22C 109.4 . . ?
C17B C22B H22D 109.4 . . ?
C21B C22B C17B 111.2(13) . . ?
C21B C22B H22C 109.4 . . ?
C21B C22B H22D 109.4 . . ?
H22C C22B H22D 108.0 . . ?
S3 C23 H23A 109.2 . . ?
S3 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 S3 112.2(3) . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C25 C24 C23 176.4(5) . . ?
C24 C25 C26 176.5(6) . . ?
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 106.3 . . ?
S4 C27 H27A 103.7 . . ?
C28A C27 S4 114.9(4) . . ?
C28A C27 H27 106.3 . . ?
C28A C27 C32A 113.9(5) . . ?
C28B C27 S4 106.9(6) . . ?
C28B C27 H27A 103.7 . . ?
C32A C27 S4 108.5(4) . . ?
C32A C27 H27 106.3 . . ?
C32B C27 S4 125.2(6) . . ?
C32B C27 H27A 103.7 . . ?
C32B C27 C28B 111.3(9) . . ?
C27 C28A H28A 109.4 . . ?
C27 C28A H28B 109.4 . . ?
C27 C28A C29A 111.2(6) . . ?
H28A C28A H28B 108.0 . . ?
C29A C28A H28A 109.4 . . ?
C29A C28A H28B 109.4 . . ?
C27 C28B H28C 108.1 . . ?
C27 C28B H28D 108.1 . . ?
H28C C28B H28D 107.3 . . ?
C29B C28B C27 116.7(12) . . ?
C29B C28B H28C 108.1 . . ?
C29B C28B H28D 108.1 . . ?
C28A C29A H29A 109.0 . . ?
C28A C29A H29B 109.0 . . ?
H29A C29A H29B 107.8 . . ?
C30A C29A C28A 113.0(7) . . ?
C30A C29A H29A 109.0 . . ?
C30A C29A H29B 109.0 . . ?
C28B C29B H29C 109.7 . . ?
C28B C29B H29D 109.7 . . ?
H29C C29B H29D 108.2 . . ?
C30B C29B C28B 109.8(14) . . ?
C30B C29B H29C 109.7 . . ?
C30B C29B H29D 109.7 . . ?
C29A C30A H30A 109.4 . . ?
C29A C30A H30B 109.4 . . ?
C29A C30A C31A 111.1(7) . . ?
H30A C30A H30B 108.0 . . ?
C31A C30A H30A 109.4 . . ?
C31A C30A H30B 109.4 . . ?
C29B C30B H30C 109.1 . . ?
C29B C30B H30D 109.1 . . ?
H30C C30B H30D 107.8 . . ?
C31B C30B C29B 112.7(15) . . ?
C31B C30B H30C 109.1 . . ?
C31B C30B H30D 109.1 . . ?
C30A C31A H31A 109.9 . . ?
C30A C31A H31B 109.9 . . ?
H31A C31A H31B 108.3 . . ?
C32A C31A C30A 108.9(7) . . ?
C32A C31A H31A 109.9 . . ?
C32A C31A H31B 109.9 . . ?
C30B C31B H31C 110.0 . . ?
C30B C31B H31D 110.0 . . ?
C30B C31B C32B 108.3(15) . . ?
H31C C31B H31D 108.4 . . ?
C32B C31B H31C 110.0 . . ?
C32B C31B H31D 110.0 . . ?
C27 C32A C31A 108.9(7) . . ?
C27 C32A H32A 109.9 . . ?
C27 C32A H32B 109.9 . . ?
C31A C32A H32A 109.9 . . ?
C31A C32A H32B 109.9 . . ?
H32A C32A H32B 108.3 . . ?
C27 C32B C31B 115.6(12) . . ?
C27 C32B H32C 108.4 . . ?
C27 C32B H32D 108.4 . . ?
C31B C32B H32C 108.4 . . ?
C31B C32B H32D 108.4 . . ?
H32C C32B H32D 107.5 . . ?
S5 C33 H33 107.8 . . ?
C34 C33 S5 108.5(3) . . ?
C34 C33 H33 107.8 . . ?
C38 C33 S5 113.2(3) . . ?
C38 C33 H33 107.8 . . ?
C38 C33 C34 111.5(4) . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C33 C34 C35 109.9(3) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 C34 111.8(4) . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 C37 110.8(5) . . ?
H36A C36 H36B 108.1 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
C36 C37 C38 111.2(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 110.1(3) . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C41 C40 C39 174.3(5) . . ?
C40 C41 C42 174.7(6) . . ?
S6 C42 H42A 109.4 . . ?
S6 C42 H42B 109.4 . . ?
C41 C42 S6 111.1(3) . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
S6 C43 H43 106.3 . . ?
C44 C43 S6 111.1(4) . . ?
C44 C43 H43 106.3 . . ?
C44 C43 C48 111.9(4) . . ?
C48 C43 S6 114.3(3) . . ?
C48 C43 H43 106.3 . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.2 . . ?
C45 C44 C43 110.1(5) . . ?
C45 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C44 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
C44 C45 C46 112.0(5) . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C47 C46 C45 111.2(5) . . ?
C47 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
C46 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
C46 C47 C48 111.5(6) . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C43 C48 H48A 109.3 . . ?
C43 C48 H48B 109.3 . . ?
C47 C48 C43 111.5(4) . . ?
C47 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
S7 C49A H49A 106.0 . . ?
C50A C49A S7 115.2(5) . . ?
C50A C49A H49A 106.0 . . ?
C50A C49A C54A 112.5(5) . . ?
C54A C49A S7 110.5(4) . . ?
C54A C49A H49A 106.0 . . ?
S7 C49B H49B 108.0 . . ?
C50B C49B S7 120.6(14) . . ?
C50B C49B H49B 108.0 . . ?
C54B C49B S7 98.8(15) . . ?
C54B C49B H49B 108.0 . . ?
C54B C49B C50B 112.5(19) . . ?
C49A C50A H50A 109.4 . . ?
C49A C50A H50B 109.4 . . ?
C49A C50A C51A 111.0(7) . . ?
H50A C50A H50B 108.0 . . ?
C51A C50A H50A 109.4 . . ?
C51A C50A H50B 109.4 . . ?
C49B C50B H50C 109.4 . . ?
C49B C50B H50D 109.4 . . ?
C49B C50B C51B 111.0(17) . . ?
H50C C50B H50D 108.0 . . ?
C51B C50B H50C 109.4 . . ?
C51B C50B H50D 109.4 . . ?
C50A C51A H51A 109.7 . . ?
C50A C51A H51B 109.7 . . ?
H51A C51A H51B 108.2 . . ?
C52A C51A C50A 110.0(5) . . ?
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) . . ?
C52B C51B H51C 109.2 . . ?
C52B C51B H51D 109.2 . . ?
C51A C52A H52A 109.7 . . ?
C51A C52A H52B 109.7 . . ?
H52A C52A H52B 108.2 . . ?
C53A C52A C51A 109.9(6) . . ?
C53A C52A H52A 109.7 . . ?
C53A C52A H52B 109.7 . . ?
C51B C52B H52C 108.3 . . ?
C51B C52B H52D 108.3 . . ?
H52C C52B H52D 107.4 . . ?
C53B C52B C51B 116(2) . . ?
C53B C52B H52C 108.3 . . ?
C53B C52B H52D 108.3 . . ?
C52A C53A H53A 109.2 . . ?
C52A C53A H53B 109.2 . . ?
C52A C53A C54A 111.9(5) . . ?
H53A C53A H53B 107.9 . . ?
C54A C53A H53A 109.2 . . ?
C54A C53A H53B 109.2 . . ?
C52B C53B H53C 109.8 . . ?
C52B C53B H53D 109.8 . . ?
C52B C53B C54B 109(2) . . ?
H53C C53B H53D 108.3 . . ?
C54B C53B H53C 109.8 . . ?
C54B C53B H53D 109.8 . . ?
C49A C54A C53A 110.4(5) . . ?
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 115(2) . . ?
C49B C54B H54C 108.4 . . ?
C49B C54B H54D 108.4 . . ?
C53B C54B H54C 108.4 . . ?
C53B C54B H54D 108.4 . . ?
H54C C54B H54D 107.5 . . ?
S7 C55 H55A 108.5 . . ?
S7 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
C56 C55 S7 115.1(3) . . ?
C56 C55 H55A 108.5 . . ?
C56 C55 H55B 108.5 . . ?
C57 C56 C55 178.0(5) . . ?
C56 C57 C58 177.0(5) . . ?
S8 C58 H58A 109.1 . . ?
S8 C58 H58B 109.1 . . ?
C57 C58 S8 112.6(3) . . ?
C57 C58 H58A 109.1 . . ?
C57 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
S8 C59A H59A 106.9 . . ?
C60A C59A S8 110.6(4) . . ?
C60A C59A H59A 106.9 . . ?
C60A C59A C64A 112.1(6) . . ?
C64A C59A S8 113.0(4) . . ?
C64A C59A H59A 106.9 . . ?
S8 C59B H59B 109.7 . . ?
C60B C59B S8 105.3(7) . . ?
C60B C59B H59B 109.7 . . ?
C60B C59B C64B 112.2(10) . . ?
C64B C59B S8 110.1(8) . . ?
C64B C59B H59B 109.7 . . ?
C59A C60A H60A 109.6 . . ?
C59A C60A H60B 109.6 . . ?
C59A C60A C61A 110.2(5) . . ?
H60A C60A H60B 108.1 . . ?
C61A C60A H60A 109.6 . . ?
C61A C60A H60B 109.6 . . ?
C59B C60B H60C 109.4 . . ?
C59B C60B H60D 109.4 . . ?
C59B C60B C61B 111.0(9) . . ?
H60C C60B H60D 108.0 . . ?
C61B C60B H60C 109.4 . . ?
C61B C60B H60D 109.4 . . ?
C60A C61A H61A 109.3 . . ?
C60A C61A H61B 109.3 . . ?
H61A C61A H61B 107.9 . . ?
C62A C61A C60A 111.8(5) . . ?
C62A C61A H61A 109.3 . . ?
C62A C61A H61B 109.3 . . ?
C60B C61B H61C 109.5 . . ?
C60B C61B H61D 109.5 . . ?
C60B C61B C62B 110.7(10) . . ?
H61C C61B H61D 108.1 . . ?
C62B C61B H61C 109.5 . . ?
C62B C61B H61D 109.5 . . ?
C61A C62A H62A 109.4 . . ?
C61A C62A H62B 109.4 . . ?
H62A C62A H62B 108.0 . . ?
C63A C62A C61A 111.0(6) . . ?
C63A C62A H62A 109.4 . . ?
C63A C62A H62B 109.4 . . ?
C61B C62B H62C 109.4 . . ?
C61B C62B H62D 109.4 . . ?
H62C C62B H62D 108.0 . . ?
C63B C62B C61B 111.1(10) . . ?
C63B C62B H62C 109.4 . . ?
C63B C62B H62D 109.4 . . ?
C62A C63A H63A 109.4 . . ?
C62A C63A H63B 109.4 . . ?
C62A C63A C64A 111.0(6) . . ?
H63A C63A H63B 108.0 . . ?
C64A C63A H63A 109.4 . . ?
C64A C63A H63B 109.4 . . ?
C62B C63B H63C 109.2 . . ?
C62B C63B H63D 109.2 . . ?
C62B C63B C64B 112.0(10) . . ?
H63C C63B H63D 107.9 . . ?
C64B C63B H63C 109.2 . . ?
C64B C63B H63D 109.2 . . ?
C59A C64A C63A 110.7(5) . . ?
C59A C64A H64A 109.5 . . ?
C59A C64A H64B 109.5 . . ?
C63A C64A H64A 109.5 . . ?
C63A C64A H64B 109.5 . . ?
H64A C64A H64B 108.1 . . ?
C59B C64B C63B 109.8(10) . . ?
C59B C64B H64C 109.7 . . ?
C59B C64B H64D 109.7 . . ?
C63B C64B H64C 109.7 . . ?
C63B C64B H64D 109.7 . . ?
H64C C64B H64D 108.2 . . ?
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 2.7249(5) . ?
I1 Cu2 2.6864(5) . ?
I1 Cu3 2.6583(5) . ?
I2 Cu1 2.7218(5) . ?
I2 Cu2 2.6543(5) . ?
I2 Cu4 2.6807(5) . ?
I3 Cu1 2.6003(5) . ?
I3 Cu3 2.6228(5) . ?
I3 Cu4 2.7961(6) . ?
I4 Cu2 2.6703(5) . ?
I4 Cu3 2.7608(5) . ?
I4 Cu4 2.6238(6) . ?
I5 Cu5 2.6768(5) . ?
I5 Cu6 2.6762(6) . ?
I5 Cu7 2.6879(5) . ?
I6 Cu5 2.7541(5) . ?
I6 Cu6 2.6879(7) . ?
I6 Cu8 2.6133(6) . ?
I7 Cu5 2.6260(5) . ?
I7 Cu7 2.6105(6) . ?
I7 Cu8 2.8096(5) . ?
I8 Cu6 2.6331(6) . ?
I8 Cu7 2.6755(6) . ?
I8 Cu8 2.7031(7) . ?
Cu1 Cu2 2.6885(7) . ?
Cu1 Cu3 2.5991(6) . ?
Cu1 Cu4 2.7611(7) . ?
Cu1 S1 2.2868(10) . ?
Cu2 Cu3 2.7860(6) . ?
Cu2 Cu4 2.6632(6) . ?
Cu2 S8 2.2998(10) 1_444 ?
Cu3 Cu4 2.7027(7) . ?
Cu3 S2 2.2781(10) 1_655 ?
Cu4 S3 2.3002(11) . ?
Cu5 Cu6 2.8001(7) . ?
Cu5 Cu7 2.6388(7) . ?
Cu5 Cu8 2.6772(6) . ?
Cu5 S5 2.2868(11) . ?
Cu6 Cu7 2.7077(8) . ?
Cu6 Cu8 2.6595(7) . ?
Cu6 S4 2.3051(11) . ?
Cu7 Cu8 2.7371(8) . ?
Cu7 S6 2.2873(13) 1_655 ?
Cu8 S7 2.2962(11) . ?
S1 C1A 1.853(5) . ?
S1 C1B 1.852(12) . ?
S1 C7 1.824(4) . ?
S2 C10 1.820(4) . ?
S2 C11 1.825(4) . ?
S3 C17A 1.864(6) . ?
S3 C17B 1.877(13) . ?
S3 C23 1.822(5) . ?
S4 C26 1.822(5) . ?
S4 C27 1.811(5) . ?
S5 C33 1.824(4) . ?
S5 C39 1.819(4) . ?
S6 C42 1.835(5) . ?
S6 C43 1.813(6) . ?
S7 C49A 1.856(5) . ?
S7 C49B 1.811(19) . ?
S7 C55 1.809(5) . ?
S8 C58 1.807(5) . ?
S8 C59A 1.880(6) . ?
S8 C59B 1.787(10) . ?
C1A H1A 1.0000 . ?
C1A C2A 1.533(7) . ?
C1A C6A 1.523(8) . ?
C1B H1B 1.0000 . ?
C1B C2B 1.518(17) . ?
C1B C6B 1.497(17) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.534(9) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.538(18) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.526(10) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.48(2) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.540(13) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.48(3) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.526(11) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.56(3) . ?
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 1.460(6) . ?
C8 C9 1.179(6) . ?
C9 C10 1.459(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 1.0000 . ?
C11 C12 1.528(6) . ?
C11 C16 1.520(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.533(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.494(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.528(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.534(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17A H17A 1.0000 . ?
C17A C18A 1.523(8) . ?
C17A C22A 1.527(8) . ?
C17B H17B 1.0000 . ?
C17B C18B 1.502(16) . ?
C17B C22B 1.532(17) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.531(8) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C18B C19B 1.534(18) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.505(9) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C19B C20B 1.53(2) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.526(11) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C20B C21B 1.48(2) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.547(10) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.51(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 1.453(6) . ?
C24 C25 1.174(6) . ?
C25 C26 1.452(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 1.0000 . ?
C27 H27A 1.0000 . ?
C27 C28A 1.429(7) . ?
C27 C28B 1.537(15) . ?
C27 C32A 1.519(9) . ?
C27 C32B 1.467(14) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A C29A 1.500(10) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C28B C29B 1.52(2) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.470(10) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C30B 1.52(2) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30A C31A 1.548(10) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C30B C31B 1.49(2) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.529(11) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.55(2) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33 H33 1.0000 . ?
C33 C34 1.519(6) . ?
C33 C38 1.510(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.530(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.503(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.506(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.544(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.459(6) . ?
C40 C41 1.184(6) . ?
C41 C42 1.460(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43 1.0000 . ?
C43 C44 1.518(6) . ?
C43 C48 1.527(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.518(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.533(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.511(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.523(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49A H49A 1.0000 . ?
C49A C50A 1.484(9) . ?
C49A C54A 1.528(7) . ?
C49B H49B 1.0000 . ?
C49B C50B 1.51(3) . ?
C49B C54B 1.49(3) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C50A C51A 1.541(9) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C50B C51B 1.54(3) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51A C52A 1.529(9) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C51B C52B 1.54(3) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C52A C53A 1.485(9) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C52B C53B 1.45(3) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C53A C54A 1.535(7) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C53B C54B 1.61(3) . ?
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 1.464(5) . ?
C56 C57 1.188(6) . ?
C57 C58 1.457(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59A H59A 1.0000 . ?
C59A C60A 1.521(8) . ?
C59A C64A 1.525(8) . ?
C59B H59B 1.0000 . ?
C59B C60B 1.518(15) . ?
C59B C64B 1.523(16) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C60A C61A 1.530(8) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C60B C61B 1.525(16) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.513(10) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C62B 1.537(16) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C62A C63A 1.512(9) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C62B C63B 1.495(16) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C63A C64A 1.528(8) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C63B C64B 1.548(16) . ?
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 174.3(4) . . . . ?
Cu1 S1 C1A C6A 52.5(4) . . . . ?
Cu1 S1 C1B C2B -179.8(8) . . . . ?
Cu1 S1 C1B C6B -54.3(10) . . . . ?
Cu1 S1 C7 C8 -160.4(4) . . . . ?
Cu2 S8 C58 C57 159.4(3) 1_666 . . . ?
Cu2 S8 C59A C60A 174.4(4) 1_666 . . . ?
Cu2 S8 C59A C64A 47.8(6) 1_666 . . . ?
Cu2 S8 C59B C60B -97.8(7) 1_666 . . . ?
Cu2 S8 C59B C64B 23.3(10) 1_666 . . . ?
Cu3 S2 C10 C9 157.7(3) 1_455 . . . ?
Cu3 S2 C11 C12 33.7(4) 1_455 . . . ?
Cu3 S2 C11 C16 -90.4(3) 1_455 . . . ?
Cu4 S3 C17A C18A 30.8(5) . . . . ?
Cu4 S3 C17A C22A -91.7(4) . . . . ?
Cu4 S3 C17B C18B 49.1(9) . . . . ?
Cu4 S3 C17B C22B 172.4(8) . . . . ?
Cu4 S3 C23 C24 150.9(3) . . . . ?
Cu5 S5 C33 C34 85.4(3) . . . . ?
Cu5 S5 C33 C38 -39.0(4) . . . . ?
Cu5 S5 C39 C40 -172.9(3) . . . . ?
Cu6 S4 C26 C25 -165.3(4) . . . . ?
Cu6 S4 C27 C28A 173.2(4) . . . . ?
Cu6 S4 C27 C28B 99.7(7) . . . . ?
Cu6 S4 C27 C32A 44.6(5) . . . . ?
Cu6 S4 C27 C32B -33.1(9) . . . . ?
Cu7 S6 C42 C41 139.1(4) 1_455 . . . ?
Cu7 S6 C43 C44 173.1(3) 1_455 . . . ?
Cu7 S6 C43 C48 45.2(4) 1_455 . . . ?
Cu8 S7 C49A C50A -40.8(5) . . . . ?
Cu8 S7 C49A C54A -169.6(4) . . . . ?
Cu8 S7 C49B C50B -25(2) . . . . ?
Cu8 S7 C49B C54B 98.3(15) . . . . ?
Cu8 S7 C55 C56 -155.4(3) . . . . ?
S1 C1A C2A C3A -175.3(5) . . . . ?
S1 C1A C6A C5A 178.0(5) . . . . ?
S1 C1B C2B C3B 178.1(10) . . . . ?
S1 C1B C6B C5B -178.4(11) . . . . ?
S2 C11 C12 C13 -179.6(4) . . . . ?
S2 C11 C16 C15 -178.7(3) . . . . ?
S3 C17A C18A C19A -175.7(4) . . . . ?
S3 C17A C22A C21A -177.8(5) . . . . ?
S3 C17B C18B C19B 173.2(9) . . . . ?
S3 C17B C22B C21B -173.6(11) . . . . ?
S4 C27 C28A C29A 178.6(5) . . . . ?
S4 C27 C28B C29B 176.5(10) . . . . ?
S4 C27 C32A C31A -172.8(6) . . . . ?
S4 C27 C32B C31B 178.6(10) . . . . ?
S5 C33 C34 C35 178.0(3) . . . . ?
S5 C33 C38 C37 179.3(4) . . . . ?
S6 C43 C44 C45 175.4(3) . . . . ?
S6 C43 C48 C47 -177.5(3) . . . . ?
S7 C49A C50A C51A 177.2(5) . . . . ?
S7 C49A C54A C53A -176.6(4) . . . . ?
S7 C49B C50B C51B 168.6(16) . . . . ?
S7 C49B C54B C53B -179(2) . . . . ?
S8 C59A C60A C61A 178.4(5) . . . . ?
S8 C59A C64A C63A -179.0(5) . . . . ?
S8 C59B C60B C61B 175.7(8) . . . . ?
S8 C59B C64B C63B -171.6(8) . . . . ?
C1A S1 C7 C8 88.7(4) . . . . ?
C1A C2A C3A C4A 54.7(8) . . . . ?
C1B S1 C7 C8 76.7(6) . . . . ?
C1B C2B C3B C4B -55.2(17) . . . . ?
C2A C1A C6A C5A 57.4(7) . . . . ?
C2A C3A C4A C5A -56.2(10) . . . . ?
C2B C1B C6B C5B -52.8(16) . . . . ?
C2B C3B C4B C5B 56(2) . . . . ?
C3A C4A C5A C6A 57.5(10) . . . . ?
C3B C4B C5B C6B -56(2) . . . . ?
C4A C5A C6A C1A -58.1(9) . . . . ?
C4B C5B C6B C1B 55(2) . . . . ?
C6A C1A C2A C3A -55.2(7) . . . . ?
C6B C1B C2B C3B 54.1(15) . . . . ?
C7 S1 C1A C2A -84.3(4) . . . . ?
C7 S1 C1A C6A 153.9(4) . . . . ?
C7 S1 C1B C2B -63.4(10) . . . . ?
C7 S1 C1B C6B 62.1(10) . . . . ?
C10 S2 C11 C12 -78.3(4) . . . . ?
C10 S2 C11 C16 157.5(3) . . . . ?
C11 S2 C10 C9 -82.6(3) . . . . ?
C11 C12 C13 C14 56.2(7) . . . . ?
C12 C11 C16 C15 56.8(5) . . . . ?
C12 C13 C14 C15 -56.0(8) . . . . ?
C13 C14 C15 C16 55.3(8) . . . . ?
C14 C15 C16 C11 -54.6(7) . . . . ?
C16 C11 C12 C13 -57.3(6) . . . . ?
C17A S3 C23 C24 -91.2(4) . . . . ?
C17A C18A C19A C20A 54.5(8) . . . . ?
C17B S3 C23 C24 -94.8(6) . . . . ?
C17B C18B C19B C20B -54.7(16) . . . . ?
C18A C17A C22A C21A 57.3(7) . . . . ?
C18A C19A C20A C21A -54.8(8) . . . . ?
C18B C17B C22B C21B -52.5(17) . . . . ?
C18B C19B C20B C21B 55.4(19) . . . . ?
C19A C20A C21A C22A 56.1(8) . . . . ?
C19B C20B C21B C22B -54(2) . . . . ?
C20A C21A C22A C17A -57.1(8) . . . . ?
C20B C21B C22B C17B 51(2) . . . . ?
C22A C17A C18A C19A -55.9(7) . . . . ?
C22B C17B C18B C19B 54.7(15) . . . . ?
C23 S3 C17A C18A -74.5(5) . . . . ?
C23 S3 C17A C22A 163.0(4) . . . . ?
C23 S3 C17B C18B -65.1(10) . . . . ?
C23 S3 C17B C22B 58.3(10) . . . . ?
C26 S4 C27 C28A -80.4(5) . . . . ?
C26 S4 C27 C28B -153.9(7) . . . . ?
C26 S4 C27 C32A 151.0(5) . . . . ?
C26 S4 C27 C32B 73.3(8) . . . . ?
C27 S4 C26 C25 81.3(5) . . . . ?
C27 C28A C29A C30A 53.8(9) . . . . ?
C27 C28B C29B C30B 46.9(18) . . . . ?
C28A C27 C32A C31A 57.9(9) . . . . ?
C28A C29A C30A C31A -54.4(11) . . . . ?
C28B C27 C32B C31B 47.5(15) . . . . ?
C28B C29B C30B C31B -56(2) . . . . ?
C29A C30A C31A C32A 55.9(12) . . . . ?
C29B C30B C31B C32B 59(2) . . . . ?
C30A C31A C32A C27 -55.7(11) . . . . ?
C30B C31B C32B C27 -56.2(19) . . . . ?
C32A C27 C28A C29A -55.5(8) . . . . ?
C32B C27 C28B C29B -43.5(15) . . . . ?
C33 S5 C39 C40 69.5(4) . . . . ?
C33 C34 C35 C36 56.3(5) . . . . ?
C34 C33 C38 C37 56.6(6) . . . . ?
C34 C35 C36 C37 -56.4(6) . . . . ?
C35 C36 C37 C38 55.9(6) . . . . ?
C36 C37 C38 C33 -56.0(7) . . . . ?
C38 C33 C34 C35 -56.6(5) . . . . ?
C39 S5 C33 C34 -165.0(3) . . . . ?
C39 S5 C33 C38 70.6(4) . . . . ?
C42 S6 C43 C44 61.4(4) . . . . ?
C42 S6 C43 C48 -66.4(4) . . . . ?
C43 S6 C42 C41 -105.3(5) . . . . ?
C43 C44 C45 C46 55.7(6) . . . . ?
C44 C43 C48 C47 55.0(6) . . . . ?
C44 C45 C46 C47 -55.7(8) . . . . ?
C45 C46 C47 C48 54.2(7) . . . . ?
C46 C47 C48 C43 -54.1(5) . . . . ?
C48 C43 C44 C45 -55.5(6) . . . . ?
C49A S7 C55 C56 91.0(4) . . . . ?
C49A C50A C51A C52A 57.2(11) . . . . ?
C49B S7 C55 C56 89.2(7) . . . . ?
C49B C50B C51B C52B -53(3) . . . . ?
C50A C49A C54A C53A 53.1(7) . . . . ?
C50A C51A C52A C53A -58.6(10) . . . . ?
C50B C49B C54B C53B -51(3) . . . . ?
C50B C51B C52B C53B 54(3) . . . . ?
C51A C52A C53A C54A 58.2(8) . . . . ?
C51B C52B C53B C54B -49(4) . . . . ?
C52A C53A C54A C49A -54.9(7) . . . . ?
C52B C53B C54B C49B 48(3) . . . . ?
C54A C49A C50A C51A -54.9(8) . . . . ?
C54B C49B C50B C51B 53(3) . . . . ?
C55 S7 C49A C50A 65.8(5) . . . . ?
C55 S7 C49A C54A -63.0(5) . . . . ?
C55 S7 C49B C50B 71.4(17) . . . . ?
C55 S7 C49B C54B -165.7(15) . . . . ?
C58 S8 C59A C60A 62.6(5) . . . . ?
C58 S8 C59A C64A -64.0(6) . . . . ?
C58 S8 C59B C60B 156.4(8) . . . . ?
C58 S8 C59B C64B -82.5(8) . . . . ?
C59A S8 C58 C57 -88.6(4) . . . . ?
C59A C60A C61A C62A 55.1(8) . . . . ?
C59B S8 C58 C57 -79.2(5) . . . . ?
C59B C60B C61B C62B -55.6(13) . . . . ?
C60A C59A C64A C63A 55.3(8) . . . . ?
C60A C61A C62A C63A -56.7(8) . . . . ?
C60B C59B C64B C63B -54.7(13) . . . . ?
C60B C61B C62B C63B 56.3(14) . . . . ?
C61A C62A C63A C64A 56.7(8) . . . . ?
C61B C62B C63B C64B -56.4(14) . . . . ?
C62A C63A C64A C59A -55.8(9) . . . . ?
C62B C63B C64B C59B 55.2(13) . . . . ?
C64A C59A C60A C61A -54.5(8) . . . . ?
C64B C59B C60B C61B 56.0(13) . . . . ?
