#------------------------------------------------------------------------------
#$Date: 2025-11-29 18:48:26 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303553 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/50/7135099.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_7135099
loop_
_publ_author_name
'Gupta, Arvind Kumar'
'Fayet, Océane Y O'
'Tian, Lei'
'Berger, Raphael J. F.'
'Lomoth, Reiner'
'Orthaber, Andreas'
_publ_section_title
;
 Base-mediated alkynyl-cubane to Cu₈-alkynide cluster
 transformation.
;
_journal_issue                   94
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              18673
_journal_page_last               18676
_journal_paper_doi               10.1039/d5cc00783f
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C88 H168 Cu8 Si8'
_chemical_formula_sum            'C88 H168 Cu8 Si8'
_chemical_formula_weight         1959.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-10-14
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-10-16 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9963(11)
_cell_length_b                   22.5357(16)
_cell_length_c                   30.877(2)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.76
_cell_measurement_theta_min      2.24
_cell_volume                     10434.9(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            66447
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         1.319
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       prism
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.977
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details
;
 Flack x determined using 5195 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.118(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1079
_refine_ls_number_reflns         18868
_refine_ls_number_restraints     298
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0804
_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)+(0.1498P)²+34.5707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2178
_refine_ls_wR_factor_ref         0.2516
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                13930
_reflns_number_total             18868
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc00783f2.cif
_cod_data_source_block           ag_ag_193_0m_a
_cod_depositor_comments
'Adding full bibliography for 7135098--7135099.cif.'
_cod_original_cell_volume        10435.1(13)
_cod_database_code               7135099
_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_max   0.770
_shelx_estimated_absorpt_t_min   0.644
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C37-C172 = C37-C173
 1.53 with sigma of 0.02
 Si6-C37
 1.89 with sigma of 0.02
 C2-C1 = C4-C3 = C9-C10 = C14A-C13A = C16-C15 = C8-C7 = C6-C5 = C21A-C12A
 1.23 with sigma of 0.02
 C21A-C12A = C6-C5 = C4-C3 = C14A-C13A = C2-C1 = C16-C15 = C8-C7 = C9-C10
 1.23 with sigma of 0.02
 Si2-C17 = Si2-C20
 1.89 with sigma of 0.02
 C29-C27
 1.53 with sigma of 0.02
 Si6-C34 = Si6-C34A
 1.89 with sigma of 0.02
 C36-C34 = C36A-C34A = Si6-C12A = C35-C34 = C35A-C34A
 1.52 with sigma of 0.02
 C172-C37 \\sim C1A-C37A
 with sigma of 0.02
 C173-C37 \\sim C38-C37A
 with sigma of 0.02
 Si6-C172 \\sim Si6-C1A
 with sigma of 0.04
 Si8-C221 \\sim Si8-C40
 with sigma of 0.02
 C173-C172 \\sim C38-C1A
 with sigma of 0.04
 Si6-C173 \\sim Si6-C38
 with sigma of 0.04
 C161-C162 \\sim C161-C163
 with sigma of 0.02
 Si6-C37 \\sim Si6-C37A
 with sigma of 0.02
 C221-C222 \\sim C40-C222
 with sigma of 0.02
 C221-C223 \\sim C40-C223
 with sigma of 0.02
 C161-C162 \\sim C14-C162
 with sigma of 0.02
 Si6-C161 \\sim Si6-C14
 with sigma of 0.02
 C61-C62 \\sim C61-C63
 with sigma of 0.02
 C161-C163 \\sim C14-C163
 with sigma of 0.02
 C62-C63 \\sim C62A-C63A
 with sigma of 0.04
 C61-C62 \\sim C61A-C62A
 with sigma of 0.02
 Si2-C62 \\sim Si2-C62A
 with sigma of 0.04
 C61-C63 \\sim C61A-C63A
 with sigma of 0.02
 Si2-C63 \\sim Si2-C63A
 with sigma of 0.04
 Si2-C61 \\sim Si2-C61A
 with sigma of 0.02
 Si6-C34 \\sim Si6-C34A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C34-C36 \\sim C34A-C36A
 with sigma of 0.02
 Si6-C35 \\sim Si6-C35A
 with sigma of 0.04
 Si6-C36 \\sim Si6-C36A
 with sigma of 0.04
 C35-C36 \\sim C35A-C36A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C17 \\sim C20 \\sim C18 \\sim C25 \\sim C19 \\sim C24: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C161 \\sim C14: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C1A) \\sim Ueq, Uanis(C173) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C37A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C37A) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C14) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C1) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C13A) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C112) \\sim Ueq, Uanis(C113) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C62A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C62) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C61) \\sim Ueq, Uanis(C61A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C123) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C36A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C34) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C35A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C172) = Uanis(C38)
Uanis(Cu7) = Uanis(Cu7A)
Uanis(C61A) = Uanis(C61)
4. Rigid body (RIGU) restrains
 C38, C1A, C37A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C173, C172, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C62A, C63A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C62A, C61A, C63A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C123, C121, C122
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34A, C35A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(C63A)=Sof(H63D)=Sof(H63E)=
 Sof(H63F)=Sof(C61A)=Sof(H61A)=1-FVAR(1)
 Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63)=Sof(H63A)=
 Sof(H63B)=Sof(H63C)=FVAR(1)
 Sof(Cu7)=1-FVAR(2)
 Sof(Cu7A)=FVAR(2)
 Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(H16G)=Sof(H16H)=Sof(H16I)=Sof(C14)=Sof(H14)=
 1-FVAR(3)
 Sof(C161)=Sof(H161)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(H16J)=Sof(H16K)=
 Sof(H16L)=FVAR(3)
 Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C34A)=Sof(H34A)=Sof(C36A)=
 Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(4)
 Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=
 Sof(H36B)=Sof(H36C)=FVAR(4)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C37A)=Sof(H37A)=Sof(C1A)=Sof(H1AA)=
 Sof(H1AB)=Sof(H1AC)=1-FVAR(5)
 Sof(C173)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C172)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=Sof(C37)=Sof(H37)=FVAR(5)
 Fixed Sof: C221(0.5) H221(0.5) H22D(0.5) H22E(0.5) H22F(0.5) H22G(0.5)
 H22H(0.5) H22I(0.5) H22J(0.5) H22K(0.5) H22L(0.5) H22M(0.5) H22N(0.5)
 H22O(0.5) C20(0.5) H20(0.5) C17(0.5) H17(0.5) C19(0.5) H19G(0.5) H19H(0.5)
 H19I(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C24(0.5) H24G(0.5) H24H(0.5)
 H24I(0.5) C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C26(0.5) H26(0.5) C27(0.5)
 H27(0.5) H28A(0.5) H28B(0.5) H28C(0.5) H28D(0.5) H28E(0.5) H28F(0.5) C29(0.5)
 H29A(0.5) H29B(0.5) H29C(0.5) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C40(0.5)
 H40(0.5)
6.a Ternary CH refined with riding coordinates:
 C11(H11), C21(H21), C31(H31), C71(H71), C81(H81), C91(H91), C101(H101),
 C111(H111), C121(H121), C131(H131), C141(H141), C151(H151), C161(H161),
 C201(H201), C211(H211), C191(H191), C241(H241), C221(H221), C231(H231),
 C61(H61), C61A(H61A), C14(H14), C20(H20), C17(H17), C26(H26), C27(H27),
 C40(H40), C34(H34), C34A(H34A), C37(H37), C37A(H37A)
6.b Me refined with riding coordinates:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C72(H72A,H72B,H72C), C73(H73A,
 H73B,H73C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C92(H92A,H92B,H92C),
 C93(H93A,H93B,H93C), C102(H10A,H10B,H10C), C103(H10D,H10E,H10F), C112(H11A,
 H11B,H11C), C113(H11D,H11E,H11F), C122(H12D,H12E,H12F), C123(H12G,H12H,H12I),
 C132(H13D,H13E,H13F), C133(H13G,H13H,H13I), C142(H14A,H14B,H14C), C143(H14D,
 H14E,H14F), C152(H15A,H15B,H15C), C153(H15D,H15E,H15F), C163(H16J,H16K,H16L),
 C163(H16G,H16H,H16I), C202(H20A,H20B,H20C), C203(H20D,H20E,H20F), C212(H21A,
 H21B,H21C), C213(H21D,H21E,H21F), C193(H19A,H19B,H19C), C192(H19D,H19E,H19F),
 C242(H24A,H24B,H24C), C243(H24D,H24E,H24F), C222(H22D,H22E,H22F), C222(H22G,
 H22H,H22I), C223(H22J,H22K,H22L), C223(H22M,H22N,H22O), C232(H23D,H23E,H23F),
 C233(H23G,H23H,H23I), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C173(H17A,H17B,
 H17C), C172(H17D,H17E,H17F), C62A(H62D,H62E,H62F), C19(H19G,H19H,H19I),
 C18(H18A,H18B,H18C), C24(H24G,H24H,H24I), C25(H25A,H25B,H25C), C28(H28A,H28B,
 H28C), C28(H28D,H28E,H28F), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C35A(H35D,H35E,H35F), C36A(H36D,H36E,H36F),
 C38(H38A,H38B,H38C), C1A(H1AA,H1AB,H1AC)
6.c Idealised Me refined as rotating group:
 C162(H16D,H16E,H16F), C162(H16A,H16B,H16C), C63A(H63D,H63E,H63F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Cu1 Cu 0.48035(13) 0.47545(10) 0.32500(6) 0.0540(5) Uani 1 1 d . . . . .
Cu2 Cu 0.35699(11) 0.57655(9) 0.28695(5) 0.0487(4) Uani 1 1 d . . . . .
Cu3 Cu 0.19518(13) 0.57764(9) 0.34961(6) 0.0551(5) Uani 1 1 d . . . . .
Cu4 Cu 0.23843(13) 0.47973(9) 0.41513(6) 0.0539(5) Uani 1 1 d . . . . .
Cu5 Cu 0.35857(10) 0.53579(7) 0.36764(5) 0.0365(4) Uani 1 1 d . . . . .
Cu6 Cu 0.39173(12) 0.42182(10) 0.39629(6) 0.0528(5) Uani 1 1 d . . . . .
Cu7 Cu 0.40898(16) 0.47053(8) 0.47979(5) 0.0312(5) Uani 0.905(6) 1 d . . P A 1
Cu8 Cu 0.45767(14) 0.57981(9) 0.44369(6) 0.0570(5) Uani 1 1 d . . . . .
Si1 Si 0.6946(3) 0.4331(2) 0.33560(16) 0.0588(12) Uani 1 1 d . . . . .
C1 C 0.4979(10) 0.4236(9) 0.3708(5) 0.063(4) Uani 1 1 d D U . . .
C2 C 0.5764(10) 0.4234(9) 0.3537(5) 0.062(4) Uani 1 1 d D . . . .
C11 C 0.7620(12) 0.3651(11) 0.3462(10) 0.095(7) Uani 1 1 d . . . . .
H11 H 0.751925 0.339888 0.320035 0.115 Uiso 1 1 calc R U . . .
C12 C 0.7335(18) 0.3305(18) 0.3800(14) 0.19(2) Uani 1 1 d . . . . .
H12A H 0.668825 0.324908 0.378017 0.286 Uiso 1 1 calc R U . . .
H12B H 0.763202 0.291774 0.378655 0.286 Uiso 1 1 calc R U . . .
H12C H 0.748166 0.349948 0.407469 0.286 Uiso 1 1 calc R U . . .
C13 C 0.8615(14) 0.3766(12) 0.3461(11) 0.114(9) Uani 1 1 d . . . . .
H13A H 0.876965 0.401556 0.321206 0.170 Uiso 1 1 calc R U . . .
H13B H 0.878408 0.396978 0.372922 0.170 Uiso 1 1 calc R U . . .
H13C H 0.893444 0.338804 0.344109 0.170 Uiso 1 1 calc R U . . .
C21 C 0.7329(12) 0.5002(10) 0.3633(7) 0.080(6) Uani 1 1 d . . . . .
H21 H 0.798835 0.501598 0.358715 0.096 Uiso 1 1 calc R U . . .
C22 C 0.6953(17) 0.5609(11) 0.3439(11) 0.112(9) Uani 1 1 d . . . . .
H22A H 0.704191 0.561346 0.312442 0.168 Uiso 1 1 calc R U . . .
H22B H 0.631548 0.564207 0.350351 0.168 Uiso 1 1 calc R U . . .
H22C H 0.727202 0.594365 0.356945 0.168 Uiso 1 1 calc R U . . .
C23 C 0.7195(17) 0.4988(17) 0.4126(9) 0.140(14) Uani 1 1 d . . . . .
H23A H 0.742747 0.461342 0.424153 0.210 Uiso 1 1 calc R U . . .
H23B H 0.751417 0.532084 0.425826 0.210 Uiso 1 1 calc R U . . .
H23C H 0.655763 0.501925 0.419232 0.210 Uiso 1 1 calc R U . . .
C31 C 0.6882(13) 0.4447(10) 0.2742(6) 0.077(6) Uani 1 1 d . . . . .
H31 H 0.648439 0.479689 0.269409 0.093 Uiso 1 1 calc R U . . .
C32 C 0.7736(16) 0.4588(13) 0.2530(9) 0.112(9) Uani 1 1 d . . . . .
H32A H 0.802188 0.491879 0.268207 0.168 Uiso 1 1 calc R U . . .
H32B H 0.812622 0.423953 0.253966 0.168 Uiso 1 1 calc R U . . .
H32C H 0.762698 0.469945 0.222796 0.168 Uiso 1 1 calc R U . . .
C33 C 0.6488(16) 0.3962(10) 0.2509(7) 0.084(6) Uani 1 1 d . . . . .
H33A H 0.591670 0.385708 0.264291 0.126 Uiso 1 1 calc R U . . .
H33B H 0.638986 0.407866 0.220741 0.126 Uiso 1 1 calc R U . . .
H33C H 0.688910 0.361874 0.251911 0.126 Uiso 1 1 calc R U . . .
Si2 Si 0.4890(3) 0.6177(2) 0.20365(13) 0.0596(12) Uani 1 1 d D . . . .
C3 C 0.4652(9) 0.5344(7) 0.2841(5) 0.059(5) Uani 1 1 d D . . . .
C4 C 0.4705(10) 0.5664(7) 0.2497(4) 0.052(4) Uani 1 1 d D . . . .
Si3 Si 0.0617(3) 0.6716(2) 0.29628(14) 0.0506(10) Uani 1 1 d . . . . .
C5 C 0.2497(8) 0.6073(6) 0.3000(5) 0.043(3) Uani 1 1 d D U . . .
C71 C -0.0226(14) 0.6113(9) 0.2766(8) 0.078(6) Uani 1 1 d . . . . .
H71 H 0.004922 0.595000 0.249645 0.094 Uiso 1 1 calc R U . . .
C72 C -0.028(2) 0.5615(13) 0.3053(10) 0.137(13) Uani 1 1 d . . . . .
H72A H 0.032863 0.548366 0.312700 0.205 Uiso 1 1 calc R U . . .
H72B H -0.059128 0.573078 0.331800 0.205 Uiso 1 1 calc R U . . .
H72C H -0.059729 0.529093 0.291111 0.205 Uiso 1 1 calc R U . . .
C73 C -0.1087(13) 0.6375(12) 0.2619(11) 0.114(10) Uani 1 1 d . . . . .
H73A H -0.096839 0.671007 0.242531 0.171 Uiso 1 1 calc R U . . .
H73B H -0.143269 0.607285 0.246377 0.171 Uiso 1 1 calc R U . . .
H73C H -0.142668 0.651271 0.287065 0.171 Uiso 1 1 calc R U . . .
C81 C 0.0316(13) 0.6954(9) 0.3523(6) 0.070(5) Uani 1 1 d . . . . .
H81 H 0.015057 0.658193 0.368023 0.085 Uiso 1 1 calc R U . . .
C82 C 0.1075(16) 0.7233(11) 0.3785(7) 0.091(6) Uani 1 1 d . . . . .
H82A H 0.159879 0.697333 0.377552 0.136 Uiso 1 1 calc R U . . .
H82B H 0.122749 0.762064 0.366192 0.136 Uiso 1 1 calc R U . . .
H82C H 0.088425 0.728387 0.408668 0.136 Uiso 1 1 calc R U . . .
C83 C -0.0547(17) 0.7353(13) 0.3527(9) 0.111(9) Uani 1 1 d . . . . .
H83A H -0.101656 0.716100 0.335626 0.167 Uiso 1 1 calc R U . . .
H83B H -0.075223 0.740479 0.382581 0.167 Uiso 1 1 calc R U . . .
H83C H -0.040898 0.774156 0.340106 0.167 Uiso 1 1 calc R U . . .
C91 C 0.0711(12) 0.7318(8) 0.2554(6) 0.064(4) Uani 1 1 d . . . . .
H91 H 0.012815 0.753390 0.255655 0.077 Uiso 1 1 calc R U . . .
C92 C 0.0842(18) 0.7094(11) 0.2098(6) 0.091(7) Uani 1 1 d . . . . .
H92A H 0.037581 0.680504 0.202839 0.136 Uiso 1 1 calc R U . . .
H92B H 0.080826 0.742806 0.189516 0.136 Uiso 1 1 calc R U . . .
H92C H 0.142823 0.690460 0.207404 0.136 Uiso 1 1 calc R U . . .
C93 C 0.1411(14) 0.7763(9) 0.2676(8) 0.083(6) Uani 1 1 d . . . . .
H93A H 0.130808 0.789989 0.297285 0.125 Uiso 1 1 calc R U . . .
H93B H 0.200182 0.757894 0.265626 0.125 Uiso 1 1 calc R U . . .
H93C H 0.138184 0.810240 0.247738 0.125 Uiso 1 1 calc R U . . .
Si4 Si 0.4784(6) 0.7286(3) 0.4158(2) 0.091(2) Uani 1 1 d . . . . .
C7 C 0.4122(10) 0.6065(6) 0.3864(4) 0.048(4) Uani 1 1 d D . . . .
C8 C 0.4448(12) 0.6526(7) 0.3997(5) 0.059(4) Uani 1 1 d D . . . .
Si5 Si 0.2075(3) 0.37634(19) 0.28921(14) 0.0491(10) Uani 1 1 d . . . . .
C9 C 0.3042(9) 0.4634(6) 0.3497(4) 0.042(3) Uani 1 1 d D . . . .
C10 C 0.2673(9) 0.4262(6) 0.3264(4) 0.045(3) Uani 1 1 d D . . . .
Si6 Si 0.0668(4) 0.5126(3) 0.48689(16) 0.0727(15) Uani 1 1 d D . . . .
C12A C 0.1241(10) 0.5271(7) 0.4368(5) 0.062(4) Uani 1 1 d D . . . .
C101 C 0.4499(16) 0.7782(9) 0.3672(8) 0.087(6) Uani 1 1 d . . . . .
H101 H 0.497549 0.770172 0.345284 0.104 Uiso 1 1 calc R U . . .
C102 C 0.364(2) 0.7644(11) 0.3448(11) 0.128(11) Uani 1 1 d . . . . .
H10A H 0.361275 0.721799 0.338613 0.192 Uiso 1 1 calc R U . . .
H10B H 0.314193 0.775711 0.363414 0.192 Uiso 1 1 calc R U . . .
H10C H 0.361086 0.786684 0.317552 0.192 Uiso 1 1 calc R U . . .
C103 C 0.457(2) 0.8433(9) 0.3772(9) 0.107(9) Uani 1 1 d . . . . .
H10D H 0.513715 0.851187 0.391868 0.161 Uiso 1 1 calc R U . . .
H10E H 0.454403 0.866087 0.350177 0.161 Uiso 1 1 calc R U . . .
H10F H 0.407510 0.855114 0.396040 0.161 Uiso 1 1 calc R U . . .
C111 C 0.414(3) 0.7509(12) 0.4664(8) 0.145(16) Uani 1 1 d . . . . .
H111 H 0.421412 0.794831 0.469490 0.174 Uiso 1 1 calc R U . . .
C112 C 0.298(3) 0.738(2) 0.4612(15) 0.185(17) Uani 1 1 d . U . . .
H11A H 0.276406 0.755493 0.434189 0.278 Uiso 1 1 calc R U . . .
H11B H 0.286808 0.694969 0.460824 0.278 Uiso 1 1 calc R U . . .
H11C H 0.266555 0.755719 0.485796 0.278 Uiso 1 1 calc R U . . .
C113 C 0.446(3) 0.7249(18) 0.5063(13) 0.163(14) Uani 1 1 d . U . . .
H11D H 0.510455 0.732316 0.508996 0.245 Uiso 1 1 calc R U . . .
H11E H 0.415031 0.742837 0.530892 0.245 Uiso 1 1 calc R U . . .
H11F H 0.435284 0.682088 0.505920 0.245 Uiso 1 1 calc R U . . .
C121 C 0.598(2) 0.7315(13) 0.4277(11) 0.125(9) Uani 1 1 d . . . . .
H121 H 0.606654 0.766026 0.447626 0.150 Uiso 1 1 calc R U . . .
C122 C 0.654(3) 0.744(2) 0.3877(10) 0.172(17) Uani 1 1 d . . . . .
H12D H 0.631058 0.779728 0.373002 0.258 Uiso 1 1 calc R U . . .
H12E H 0.716279 0.751413 0.396370 0.258 Uiso 1 1 calc R U . . .
H12F H 0.651754 0.710410 0.367934 0.258 Uiso 1 1 calc R U . . .
C123 C 0.630(2) 0.6763(14) 0.4529(13) 0.152(13) Uani 1 1 d . U . . .
H12G H 0.591790 0.670107 0.478219 0.229 Uiso 1 1 calc R U . . .
H12H H 0.627255 0.641398 0.434055 0.229 Uiso 1 1 calc R U . . .
H12I H 0.691780 0.682401 0.462491 0.229 Uiso 1 1 calc R U . . .
Si7 Si 0.3897(3) 0.31306(19) 0.48940(14) 0.0500(10) Uani 1 1 d . . . . .
C13A C 0.3012(10) 0.4197(8) 0.4455(5) 0.059(4) Uani 1 1 d D U . . .
C14A C 0.3535(12) 0.3812(6) 0.4606(5) 0.059(4) Uani 1 1 d D . . . .
C131 C 0.1604(18) 0.3128(9) 0.3232(7) 0.086(7) Uani 1 1 d . . . . .
H131 H 0.116639 0.292998 0.303527 0.103 Uiso 1 1 calc R U . . .
C132 C 0.219(4) 0.2708(13) 0.3321(13) 0.23(3) Uani 1 1 d . . . . .
H13D H 0.250547 0.259455 0.305611 0.351 Uiso 1 1 calc R U . . .
H13E H 0.262053 0.285717 0.353440 0.351 Uiso 1 1 calc R U . . .
H13F H 0.188040 0.236207 0.344039 0.351 Uiso 1 1 calc R U . . .
C133 C 0.1043(17) 0.3372(12) 0.3591(8) 0.105(8) Uani 1 1 d . . . . .
H13G H 0.064335 0.367786 0.347513 0.157 Uiso 1 1 calc R U . . .
H13H H 0.068869 0.305175 0.371868 0.157 Uiso 1 1 calc R U . . .
H13I H 0.142882 0.354685 0.381269 0.157 Uiso 1 1 calc R U . . .
C141 C 0.2845(13) 0.3456(11) 0.2481(7) 0.088(7) Uani 1 1 d . . . . .
H141 H 0.324100 0.318263 0.264906 0.106 Uiso 1 1 calc R U . . .
C142 C 0.3485(19) 0.3902(15) 0.2277(9) 0.140(14) Uani 1 1 d . . . . .
H14A H 0.375145 0.414811 0.250425 0.210 Uiso 1 1 calc R U . . .
H14B H 0.395603 0.368880 0.212167 0.210 Uiso 1 1 calc R U . . .
H14C H 0.315716 0.415504 0.207380 0.210 Uiso 1 1 calc R U . . .
C143 C 0.2402(16) 0.3054(11) 0.2142(7) 0.091(7) Uani 1 1 d . . . . .
H14D H 0.199796 0.277581 0.228704 0.137 Uiso 1 1 calc R U . . .
H14E H 0.206267 0.329834 0.193748 0.137 Uiso 1 1 calc R U . . .
H14F H 0.286154 0.283210 0.198534 0.137 Uiso 1 1 calc R U . . .
C151 C 0.1132(13) 0.4232(11) 0.2670(7) 0.079(5) Uani 1 1 d . . . . .
H151 H 0.084275 0.441800 0.292851 0.095 Uiso 1 1 calc R U . . .
C152 C 0.146(2) 0.4751(9) 0.2391(9) 0.115(10) Uani 1 1 d . . . . .
H15A H 0.193937 0.496025 0.254413 0.172 Uiso 1 1 calc R U . . .
H15B H 0.168711 0.459859 0.211525 0.172 Uiso 1 1 calc R U . . .
H15C H 0.096598 0.502485 0.233699 0.172 Uiso 1 1 calc R U . . .
C153 C 0.0382(16) 0.3904(13) 0.2431(8) 0.102(8) Uani 1 1 d . . . . .
H15D H 0.017113 0.357230 0.260892 0.154 Uiso 1 1 calc R U . . .
H15E H -0.011312 0.417805 0.237631 0.154 Uiso 1 1 calc R U . . .
H15F H 0.060801 0.375179 0.215456 0.154 Uiso 1 1 calc R U . . .
Si8 Si 0.5505(4) 0.5192(2) 0.58792(14) 0.0646(13) Uani 1 1 d D . . . .
C15 C 0.4889(13) 0.5441(8) 0.4954(5) 0.065(5) Uani 1 1 d D . . . .
C16 C 0.5131(14) 0.5232(8) 0.5302(5) 0.065(5) Uani 1 1 d D . . . .
C161 C -0.022(2) 0.5750(16) 0.4963(9) 0.082(13) Uani 0.50(5) 1 d D U P B 2
H161 H 0.003069 0.609166 0.513210 0.098 Uiso 0.50(5) 1 calc R U P B 2
C162 C -0.064(2) 0.5955(14) 0.4505(7) 0.120(10) Uani 1 1 d D . . . .
H16D H -0.115671 0.620898 0.455688 0.179 Uiso 0.50(5) 1 calc R U P B 2
H16E H -0.081979 0.560440 0.433975 0.179 Uiso 0.50(5) 1 calc R U P B 2
H16F H -0.018916 0.617728 0.433946 0.179 Uiso 0.50(5) 1 calc R U P B 2
H16A H -0.119240 0.615710 0.458369 0.179 Uiso 0.50(5) 1 calc R U P B 1
H16B H -0.061656 0.589911 0.419005 0.179 Uiso 0.50(5) 1 calc R U P B 1
H16C H -0.012726 0.619730 0.459599 0.179 Uiso 0.50(5) 1 calc R U P B 1
C163 C -0.1059(16) 0.545(2) 0.5195(10) 0.19(2) Uani 1 1 d D . . . .
H16J H -0.088328 0.530569 0.548238 0.290 Uiso 0.50(5) 1 calc R U P B 2
H16K H -0.153532 0.574488 0.522628 0.290 Uiso 0.50(5) 1 calc R U P B 2
H16L H -0.127263 0.511744 0.501979 0.290 Uiso 0.50(5) 1 calc R U P B 2
H16G H -0.106556 0.508418 0.536654 0.290 Uiso 0.50(5) 1 calc R U P B 1
H16H H -0.072329 0.575648 0.535141 0.290 Uiso 0.50(5) 1 calc R U P B 1
H16I H -0.167170 0.558668 0.514869 0.290 Uiso 0.50(5) 1 calc R U P B 1
C201 C 0.3118(15) 0.2524(10) 0.4691(9) 0.090(7) Uani 1 1 d . . . . .
H201 H 0.336582 0.243380 0.439779 0.108 Uiso 1 1 calc R U . . .
C202 C 0.228(2) 0.2630(13) 0.4608(14) 0.171(19) Uani 1 1 d . . . . .
H20A H 0.222298 0.300548 0.444912 0.256 Uiso 1 1 calc R U . . .
H20B H 0.203174 0.230725 0.443162 0.256 Uiso 1 1 calc R U . . .
H20C H 0.194322 0.265800 0.488021 0.256 Uiso 1 1 calc R U . . .
C203 C 0.3294(15) 0.1943(8) 0.4942(9) 0.091(7) Uani 1 1 d . . . . .
H20D H 0.393631 0.189751 0.499032 0.136 Uiso 1 1 calc R U . . .
H20E H 0.298468 0.195643 0.522089 0.136 Uiso 1 1 calc R U . . .
H20F H 0.307321 0.160568 0.477229 0.136 Uiso 1 1 calc R U . . .
C211 C 0.5056(13) 0.2937(9) 0.4744(6) 0.072(5) Uani 1 1 d . . . . .
H211 H 0.525604 0.262613 0.495350 0.086 Uiso 1 1 calc R U . . .
C212 C 0.5694(11) 0.3473(9) 0.4802(7) 0.070(5) Uani 1 1 d . . . . .
H21A H 0.562438 0.363672 0.509426 0.105 Uiso 1 1 calc R U . . .
H21B H 0.631187 0.334212 0.476124 0.105 Uiso 1 1 calc R U . . .
H21C H 0.555037 0.377918 0.458778 0.105 Uiso 1 1 calc R U . . .
C213 C 0.5141(16) 0.2657(10) 0.4280(7) 0.086(6) Uani 1 1 d . . . . .
H21D H 0.473035 0.232091 0.425400 0.129 Uiso 1 1 calc R U . . .
H21E H 0.499265 0.295658 0.406124 0.129 Uiso 1 1 calc R U . . .
H21F H 0.575415 0.251952 0.423469 0.129 Uiso 1 1 calc R U . . .
C191 C 0.3859(15) 0.3339(9) 0.5481(6) 0.075(5) Uani 1 1 d . . . . .
H191 H 0.415834 0.373470 0.549976 0.090 Uiso 1 1 calc R U . . .
C193 C 0.4367(15) 0.2938(11) 0.5792(6) 0.090(7) Uani 1 1 d . . . . .
H19A H 0.497626 0.287893 0.568483 0.134 Uiso 1 1 calc R U . . .
H19B H 0.438763 0.312266 0.607884 0.134 Uiso 1 1 calc R U . . .
H19C H 0.406489 0.255310 0.581191 0.134 Uiso 1 1 calc R U . . .
C192 C 0.2921(15) 0.3439(12) 0.5635(7) 0.092(7) Uani 1 1 d . . . . .
H19D H 0.260758 0.369754 0.542995 0.139 Uiso 1 1 calc R U . . .
H19E H 0.260983 0.305717 0.565397 0.139 Uiso 1 1 calc R U . . .
H19F H 0.293257 0.362673 0.592091 0.139 Uiso 1 1 calc R U . . .
C241 C 0.5985(15) 0.4422(10) 0.5957(6) 0.078(6) Uani 1 1 d . . . . .
H241 H 0.552128 0.414460 0.584185 0.094 Uiso 1 1 calc R U . . .
C242 C 0.6836(17) 0.4275(14) 0.5705(8) 0.112(9) Uani 1 1 d . . . . .
H24A H 0.675471 0.437906 0.539913 0.168 Uiso 1 1 calc R U . . .
H24B H 0.733617 0.450244 0.582429 0.168 Uiso 1 1 calc R U . . .
H24C H 0.696312 0.384988 0.572960 0.168 Uiso 1 1 calc R U . . .
C243 C 0.6077(19) 0.4265(11) 0.6449(8) 0.103(8) Uani 1 1 d . . . . .
H24D H 0.552203 0.436416 0.659930 0.155 Uiso 1 1 calc R U . . .
H24E H 0.619749 0.383932 0.647983 0.155 Uiso 1 1 calc R U . . .
H24F H 0.657054 0.449188 0.657452 0.155 Uiso 1 1 calc R U . . .
C221 C 0.657(2) 0.5640(15) 0.5945(9) 0.072(12) Uani 0.5 1 d D . P C 1
H221 H 0.706483 0.534175 0.591811 0.086 Uiso 0.5 1 calc R U P C 1
C222 C 0.678(2) 0.6068(17) 0.5641(10) 0.146(14) Uani 1 1 d D . . . .
H22D H 0.671915 0.589873 0.534959 0.219 Uiso 0.5 1 calc R U P C 1
H22E H 0.636457 0.640274 0.567154 0.219 Uiso 0.5 1 calc R U P C 1
H22F H 0.738957 0.620595 0.568475 0.219 Uiso 0.5 1 calc R U P C 1
H22G H 0.646281 0.606896 0.536225 0.219 Uiso 0.5 1 calc R U P C 2
H22H H 0.699219 0.646886 0.570480 0.219 Uiso 0.5 1 calc R U P C 2
H22I H 0.728373 0.579435 0.562587 0.219 Uiso 0.5 1 calc R U P C 2
C223 C 0.6651(17) 0.5874(13) 0.6412(8) 0.106(8) Uani 1 1 d D . . . .
H22J H 0.650134 0.555584 0.661549 0.160 Uiso 0.5 1 calc R U P C 1
H22K H 0.726179 0.600958 0.646532 0.160 Uiso 0.5 1 calc R U P C 1
H22L H 0.623679 0.620637 0.645212 0.160 Uiso 0.5 1 calc R U P C 1
H22M H 0.621938 0.574376 0.663052 0.160 Uiso 0.5 1 calc R U P C 2
H22N H 0.715568 0.559856 0.640557 0.160 Uiso 0.5 1 calc R U P C 2
H22O H 0.686414 0.627306 0.648450 0.160 Uiso 0.5 1 calc R U P C 2
C231 C 0.4483(18) 0.5301(11) 0.6234(6) 0.095(7) Uani 1 1 d . . . . .
H231 H 0.469082 0.528536 0.654150 0.114 Uiso 1 1 calc R U . . .
C232 C 0.3824(16) 0.4778(12) 0.6170(7) 0.097(7) Uani 1 1 d . . . . .
H23D H 0.414011 0.440169 0.621321 0.146 Uiso 1 1 calc R U . . .
H23E H 0.333850 0.480985 0.638147 0.146 Uiso 1 1 calc R U . . .
H23F H 0.357826 0.479132 0.587662 0.146 Uiso 1 1 calc R U . . .
C233 C 0.404(2) 0.5891(15) 0.6173(9) 0.134(12) Uani 1 1 d . . . . .
H23G H 0.447491 0.620909 0.621538 0.201 Uiso 1 1 calc R U . . .
H23H H 0.379371 0.591566 0.587877 0.201 Uiso 1 1 calc R U . . .
H23I H 0.355396 0.593419 0.638363 0.201 Uiso 1 1 calc R U . . .
C61 C 0.564(3) 0.6820(19) 0.2245(15) 0.114(11) Uani 0.59(3) 1 d D U P D 1
H61 H 0.570846 0.710356 0.199857 0.137 Uiso 0.59(3) 1 calc R U P D 1
C62 C 0.655(4) 0.647(3) 0.228(2) 0.18(3) Uani 0.59(3) 1 d D U P D 1
H62A H 0.669350 0.629153 0.200395 0.268 Uiso 0.59(3) 1 calc R U P D 1
H62B H 0.702287 0.674938 0.236639 0.268 Uiso 0.59(3) 1 calc R U P D 1
H62C H 0.649291 0.616265 0.250423 0.268 Uiso 0.59(3) 1 calc R U P D 1
C63 C 0.517(4) 0.7174(18) 0.2623(11) 0.14(2) Uani 0.59(3) 1 d D . P D 1
H63A H 0.461287 0.734916 0.251511 0.205 Uiso 0.59(3) 1 calc R U P D 1
H63B H 0.503571 0.690348 0.286244 0.205 Uiso 0.59(3) 1 calc R U P D 1
H63C H 0.556568 0.749020 0.272461 0.205 Uiso 0.59(3) 1 calc R U P D 1
C21A C 0.1681(13) 0.5409(7) 0.3993(4) 0.066(5) Uani 1 1 d D U . . .
C6 C 0.1731(10) 0.6343(7) 0.2991(5) 0.056(4) Uani 1 1 d D . . . .
C173 C 0.138(4) 0.6077(15) 0.5240(14) 0.162(19) Uani 0.75(4) 1 d D U P B 5
H17A H 0.157438 0.617905 0.494596 0.243 Uiso 0.75(4) 1 calc R U P B 5
H17B H 0.076320 0.619936 0.528240 0.243 Uiso 0.75(4) 1 calc R U P B 5
H17C H 0.176506 0.628241 0.545030 0.243 Uiso 0.75(4) 1 calc R U P B 5
C172 C 0.114(4) 0.537(2) 0.5776(10) 0.167(19) Uani 0.75(4) 1 d D . P B 5
H17D H 0.113672 0.496097 0.588293 0.251 Uiso 0.75(4) 1 calc R U P B 5
H17E H 0.153093 0.561320 0.595616 0.251 Uiso 0.75(4) 1 calc R U P B 5
H17F H 0.052907 0.553015 0.578826 0.251 Uiso 0.75(4) 1 calc R U P B 5
Cu7A Cu 0.4547(17) 0.4630(8) 0.4722(5) 0.0312(5) Uani 0.095(6) 1 d . . P A 2
C62A C 0.577(6) 0.678(3) 0.266(2) 0.15(3) Uani 0.41(3) 1 d D U P D 2
H62D H 0.557228 0.643588 0.283016 0.227 Uiso 0.41(3) 1 calc R U P D 2
H62E H 0.631232 0.667024 0.249821 0.227 Uiso 0.41(3) 1 calc R U P D 2
H62F H 0.588780 0.711390 0.284644 0.227 Uiso 0.41(3) 1 calc R U P D 2
C63A C 0.508(4) 0.7468(19) 0.1988(18) 0.092(15) Uani 0.41(3) 1 d D . P D 2
H63D H 0.549857 0.735929 0.175793 0.138 Uiso 0.41(3) 1 calc R U P D 2
H63E H 0.529242 0.782567 0.213573 0.138 Uiso 0.41(3) 1 calc R U P D 2
H63F H 0.449079 0.754400 0.186227 0.138 Uiso 0.41(3) 1 calc R U P D 2
C61A C 0.501(4) 0.6946(18) 0.2322(16) 0.114(11) Uani 0.41(3) 1 d D U P D 2
H61A H 0.445261 0.701194 0.249304 0.137 Uiso 0.41(3) 1 calc R U P D 2
C14 C -0.059(2) 0.5327(16) 0.4739(9) 0.081(13) Uani 0.50(5) 1 d D U P B 1
H14 H -0.090332 0.500829 0.457002 0.097 Uiso 0.50(5) 1 calc R U P B 1
C20 C 0.375(2) 0.648(2) 0.1920(15) 0.093(13) Uani 0.5 1 d D U P D 3
H20 H 0.350939 0.666018 0.219201 0.112 Uiso 0.5 1 calc R U P D 3
C17 C 0.391(2) 0.619(3) 0.1662(14) 0.110(14) Uani 0.5 1 d D U P D 4
H17 H 0.409699 0.639842 0.138920 0.132 Uiso 0.5 1 calc R U P D 4
C19 C 0.303(3) 0.596(2) 0.1759(13) 0.082(12) Uani 0.5 1 d . U P D 3
H19G H 0.300721 0.563561 0.197358 0.123 Uiso 0.5 1 calc R U P D 3
H19H H 0.243113 0.613021 0.172856 0.123 Uiso 0.5 1 calc R U P D 3
H19I H 0.321857 0.579443 0.147896 0.123 Uiso 0.5 1 calc R U P D 3
C18 C 0.371(3) 0.693(2) 0.1570(15) 0.105(15) Uani 0.5 1 d . U P D 3
H18A H 0.412235 0.725794 0.164086 0.158 Uiso 0.5 1 calc R U P D 3
H18B H 0.389303 0.675170 0.129488 0.158 Uiso 0.5 1 calc R U P D 3
H18C H 0.310559 0.708748 0.154449 0.158 Uiso 0.5 1 calc R U P D 3
C24 C 0.358(4) 0.552(2) 0.1540(13) 0.109(16) Uani 0.5 1 d . U P D 4
H24G H 0.408280 0.528885 0.143104 0.163 Uiso 0.5 1 calc R U P D 4
H24H H 0.333384 0.532887 0.179908 0.163 Uiso 0.5 1 calc R U P D 4
H24I H 0.311434 0.554241 0.131642 0.163 Uiso 0.5 1 calc R U P D 4
C25 C 0.292(4) 0.651(4) 0.184(2) 0.14(2) Uani 0.5 1 d . U P D 4
H25A H 0.302930 0.692434 0.192949 0.217 Uiso 0.5 1 calc R U P D 4
H25B H 0.247693 0.650172 0.161087 0.217 Uiso 0.5 1 calc R U P D 4
H25C H 0.269643 0.628818 0.209354 0.217 Uiso 0.5 1 calc R U P D 4
C26 C 0.531(2) 0.572(2) 0.1583(10) 0.069(10) Uani 0.5 1 d . . P D 1
H26 H 0.477694 0.553821 0.144371 0.083 Uiso 0.5 1 calc R U P D 1
C27 C 0.599(3) 0.594(2) 0.1804(14) 0.100(16) Uani 0.5 1 d D . P D 2
H27 H 0.646673 0.599784 0.202842 0.120 Uiso 0.5 1 calc R U P D 2
C28 C 0.592(2) 0.5226(15) 0.1684(9) 0.142(14) Uani 1 1 d . . . . .
H28A H 0.564646 0.496738 0.190119 0.213 Uiso 0.5 1 calc R U P D 1
H28B H 0.603996 0.499821 0.141995 0.213 Uiso 0.5 1 calc R U P D 1
H28C H 0.648330 0.538462 0.179774 0.213 Uiso 0.5 1 calc R U P D 1
H28D H 0.577168 0.500142 0.194572 0.213 Uiso 0.5 1 calc R U P D 2
H28E H 0.545591 0.516676 0.146557 0.213 Uiso 0.5 1 calc R U P D 2
H28F H 0.649455 0.508778 0.156969 0.213 Uiso 0.5 1 calc R U P D 2
C29 C 0.623(3) 0.632(3) 0.1402(14) 0.091(15) Uani 0.5 1 d D U P D 2
H29A H 0.626596 0.673834 0.148451 0.136 Uiso 0.5 1 calc R U P D 2
H29B H 0.680487 0.618987 0.128482 0.136 Uiso 0.5 1 calc R U P D 2
H29C H 0.576623 0.626885 0.118070 0.136 Uiso 0.5 1 calc R U P D 2
C30 C 0.574(4) 0.614(3) 0.1234(17) 0.12(2) Uani 0.5 1 d . U P D 1
H30A H 0.532646 0.647056 0.117079 0.175 Uiso 0.5 1 calc R U P D 1
H30B H 0.630061 0.630724 0.134564 0.175 Uiso 0.5 1 calc R U P D 1
H30C H 0.585727 0.592083 0.096785 0.175 Uiso 0.5 1 calc R U P D 1
C40 C 0.620(2) 0.5886(13) 0.5964(8) 0.054(9) Uani 0.5 1 d D . P C 2
H40 H 0.575085 0.621361 0.598552 0.064 Uiso 0.5 1 calc R U P C 2
C34 C 0.065(3) 0.4294(9) 0.4931(8) 0.059(12) Uani 0.41(4) 1 d D U P B 3
H34 H 0.128184 0.418653 0.487212 0.071 Uiso 0.41(4) 1 calc R U P B 3
C35 C 0.016(3) 0.3960(15) 0.4575(11) 0.060(14) Uani 0.41(4) 1 d D . P B 3
H35A H 0.028141 0.414874 0.429503 0.090 Uiso 0.41(4) 1 calc R U P B 3
H35B H 0.036616 0.354782 0.456811 0.090 Uiso 0.41(4) 1 calc R U P B 3
H35C H -0.048330 0.396870 0.463180 0.090 Uiso 0.41(4) 1 calc R U P B 3
C36 C 0.050(4) 0.4037(19) 0.5387(9) 0.079(17) Uani 0.41(4) 1 d D . P B 3
H36A H 0.083596 0.427405 0.559843 0.119 Uiso 0.41(4) 1 calc R U P B 3
H36B H -0.013315 0.404675 0.545855 0.119 Uiso 0.41(4) 1 calc R U P B 3
H36C H 0.071630 0.362586 0.539486 0.119 Uiso 0.41(4) 1 calc R U P B 3
C35A C -0.044(3) 0.435(2) 0.4476(14) 0.116(17) Uani 0.59(4) 1 d D U P B 4
H35D H -0.079493 0.470510 0.442966 0.175 Uiso 0.59(4) 1 calc R U P B 4
H35E H -0.001953 0.429538 0.423633 0.175 Uiso 0.59(4) 1 calc R U P B 4
H35F H -0.083781 0.400036 0.448993 0.175 Uiso 0.59(4) 1 calc R U P B 4
C34A C 0.007(3) 0.4400(12) 0.4901(12) 0.096(13) Uani 0.59(4) 1 d D . P B 4
H34A H -0.038328 0.444010 0.513508 0.116 Uiso 0.59(4) 1 calc R U P B 4
C36A C 0.067(5) 0.387(2) 0.503(3) 0.23(4) Uani 0.59(4) 1 d D U P B 4
H36D H 0.096071 0.395769 0.530271 0.339 Uiso 0.59(4) 1 calc R U P B 4
H36E H 0.029892 0.351600 0.505493 0.339 Uiso 0.59(4) 1 calc R U P B 4
H36F H 0.111720 0.381102 0.480133 0.339 Uiso 0.59(4) 1 calc R U P B 4
C37 C 0.147(2) 0.5380(14) 0.5309(8) 0.122(12) Uani 0.75(4) 1 d D U P B 5
H37 H 0.208635 0.522552 0.527318 0.146 Uiso 0.75(4) 1 calc R U P B 5
C38 C 0.118(9) 0.505(6) 0.570(2) 0.167(19) Uani 0.25(4) 1 d D . P B 6
H38A H 0.059998 0.486960 0.576386 0.251 Uiso 0.25(4) 1 calc R U P B 6
H38B H 0.158823 0.474238 0.559171 0.251 Uiso 0.25(4) 1 calc R U P B 6
H38C H 0.142960 0.521402 0.597144 0.251 Uiso 0.25(4) 1 calc R U P B 6
C37A C 0.107(4) 0.556(4) 0.5356(19) 0.12(2) Uani 0.25(4) 1 d D U P B 6
H37A H 0.066176 0.588113 0.544847 0.139 Uiso 0.25(4) 1 calc R U P B 6
C1A C 0.205(4) 0.575(4) 0.532(2) 0.080(18) Uani 0.25(4) 1 d D U P B 6
H1AA H 0.210441 0.607537 0.511438 0.119 Uiso 0.25(4) 1 calc R U P B 6
H1AB H 0.225838 0.588631 0.560833 0.119 Uiso 0.25(4) 1 calc R U P B 6
H1AC H 0.241701 0.541467 0.522860 0.119 Uiso 0.25(4) 1 calc R U P B 6
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'
Si Si 0.0817 0.0704 '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
Cu5 Cu1 Cu6 60.48(7) . . ?
C1 Cu1 Cu5 92.4(5) . . ?
C1 Cu1 Cu6 37.5(5) . . ?
C1 Cu1 C2 38.1(5) . . ?
C2 Cu1 Cu5 124.4(4) . . ?
C2 Cu1 Cu6 75.6(4) . . ?
C3 Cu1 Cu5 83.4(6) . . ?
C3 Cu1 Cu6 141.1(5) . . ?
C3 Cu1 C1 173.1(8) . . ?
C3 Cu1 C2 142.2(6) . . ?
C3 Cu2 Cu5 82.1(4) . . ?
C3 Cu2 C4 37.6(5) . . ?
C4 Cu2 Cu5 118.5(4) . . ?
C5 Cu2 Cu5 86.0(5) . . ?
C5 Cu2 C3 167.6(7) . . ?
C5 Cu2 C4 154.8(6) . . ?
C5 Cu3 Cu5 84.0(4) . . ?
C5 Cu3 C6 38.5(5) . . ?
C21A Cu3 Cu5 82.3(7) . . ?
C21A Cu3 C5 166.3(8) . . ?
C21A Cu3 C6 155.1(8) . . ?
C6 Cu3 Cu5 121.7(4) . . ?
Cu5 Cu4 Cu6 62.13(7) . . ?
C9 Cu4 Cu5 44.8(3) . . ?
C9 Cu4 Cu6 50.5(4) . . ?
C12A Cu4 Cu5 118.9(4) . . ?
C12A Cu4 Cu6 173.6(5) . . ?
C12A Cu4 C9 135.1(6) . . ?
C13A Cu4 Cu5 106.1(5) . . ?
C13A Cu4 Cu6 48.7(5) . . ?
C13A Cu4 C9 96.2(6) . . ?
C13A Cu4 C12A 127.0(7) . . ?
C21A Cu4 Cu5 83.3(5) . . ?
C21A Cu4 Cu6 143.8(5) . . ?
C21A Cu4 C9 97.8(6) . . ?
C21A Cu4 C12A 39.7(5) . . ?
C21A Cu4 C13A 165.9(7) . . ?
Cu1 Cu5 Cu2 73.47(7) . . ?
Cu1 Cu5 Cu3 135.38(8) . . ?
Cu1 Cu5 Cu4 120.24(9) . . ?
Cu1 Cu5 Cu6 63.55(7) . . ?
Cu1 Cu5 Cu8 102.85(8) . . ?
Cu2 Cu5 Cu3 71.08(7) . . ?
Cu2 Cu5 Cu6 128.61(8) . . ?
Cu2 Cu5 Cu8 129.41(8) . . ?
Cu3 Cu5 Cu6 123.89(8) . . ?
Cu3 Cu5 Cu8 120.44(8) . . ?
Cu4 Cu5 Cu2 132.81(8) . . ?
Cu4 Cu5 Cu3 70.17(7) . . ?
Cu4 Cu5 Cu6 60.05(6) . . ?
Cu4 Cu5 Cu8 93.58(7) . . ?
Cu6 Cu5 Cu8 88.11(7) . . ?
C7 Cu5 Cu1 107.2(5) . . ?
C7 Cu5 Cu2 90.0(4) . . ?
C7 Cu5 Cu3 99.0(5) . . ?
C7 Cu5 Cu4 121.7(4) . . ?
C7 Cu5 Cu6 127.8(5) . . ?
C7 Cu5 Cu8 41.6(4) . . ?
C7 Cu5 C9 178.9(6) . . ?
C9 Cu5 Cu1 73.1(4) . . ?
C9 Cu5 Cu2 91.1(4) . . ?
C9 Cu5 Cu3 81.3(4) . . ?
C9 Cu5 Cu4 57.4(4) . . ?
C9 Cu5 Cu6 51.3(4) . . ?
C9 Cu5 Cu8 137.3(4) . . ?
Cu4 Cu6 Cu1 111.02(9) . . ?
Cu4 Cu6 Cu5 57.83(7) . . ?
Cu4 Cu6 Cu7 72.13(8) . . ?
Cu5 Cu6 Cu1 55.97(6) . . ?
Cu5 Cu6 Cu7 86.98(8) . . ?
Cu7 Cu6 Cu1 120.06(9) . . ?
C1 Cu6 Cu1 39.5(6) . . ?
C1 Cu6 Cu4 147.7(7) . . ?
C1 Cu6 Cu5 89.9(6) . . ?
C1 Cu6 Cu7 108.3(5) . . ?
C1 Cu6 C9 103.9(7) . . ?
C1 Cu6 C13A 158.1(7) . . ?
C1 Cu6 C14A 128.7(7) . . ?
C1 Cu6 Cu7A 93.6(7) . . ?
C9 Cu6 Cu1 65.4(4) . . ?
C9 Cu6 Cu4 54.4(4) . . ?
C9 Cu6 Cu5 43.5(3) . . ?
C9 Cu6 Cu7 119.8(4) . . ?
C9 Cu6 C14A 127.3(6) . . ?
C9 Cu6 Cu7A 130.0(6) . . ?
C13A Cu6 Cu1 154.1(5) . . ?
C13A Cu6 Cu4 44.4(4) . . ?
C13A Cu6 Cu5 98.1(5) . . ?
C13A Cu6 Cu7 52.2(5) . . ?
C13A Cu6 C9 95.9(6) . . ?
C13A Cu6 C14A 33.5(4) . . ?
C13A Cu6 Cu7A 66.0(7) . . ?
C14A Cu6 Cu1 166.3(5) . . ?
C14A Cu6 Cu4 77.9(4) . . ?
C14A Cu6 Cu5 127.7(4) . . ?
C14A Cu6 Cu7 51.4(4) . . ?
C14A Cu6 Cu7A 57.6(6) . . ?
Cu7A Cu6 Cu1 111.3(4) . . ?
Cu7A Cu6 Cu4 86.8(6) . . ?
Cu7A Cu6 Cu5 91.2(4) . . ?
Cu8 Cu7 Cu6 90.13(7) . . ?
C13A Cu7 Cu6 45.8(4) . . ?
C13A Cu7 Cu8 116.7(4) . . ?
C13A Cu7 C14A 32.4(4) . . ?
C13A Cu7 C16 169.5(6) . . ?
C14A Cu7 Cu6 51.5(4) . . ?
C14A Cu7 Cu8 140.9(4) . . ?
C14A Cu7 C16 144.7(6) . . ?
C15 Cu7 Cu6 124.7(5) . . ?
C15 Cu7 Cu8 41.3(4) . . ?
C15 Cu7 C13A 157.0(6) . . ?
C15 Cu7 C14A 166.9(7) . . ?
C15 Cu7 C16 29.4(4) . . ?
C16 Cu7 Cu6 144.3(5) . . ?
C16 Cu7 Cu8 70.6(4) . . ?
Cu7 Cu8 Cu5 83.67(7) . . ?
C7 Cu8 Cu5 38.8(4) . . ?
C7 Cu8 Cu7 122.0(4) . . ?
C7 Cu8 C8 34.2(4) . . ?
C7 Cu8 Cu7A 124.3(5) . . ?
C8 Cu8 Cu5 73.0(4) . . ?
C8 Cu8 Cu7 154.7(4) . . ?
C8 Cu8 Cu7A 158.0(5) . . ?
C15 Cu8 Cu5 131.9(6) . . ?
C15 Cu8 Cu7 48.6(6) . . ?
C15 Cu8 C7 170.6(7) . . ?
C15 Cu8 C8 154.9(7) . . ?
C15 Cu8 Cu7A 46.9(6) . . ?
Cu7A Cu8 Cu5 85.7(4) . . ?
C2 Si1 C31 105.3(8) . . ?
C11 Si1 C2 111.4(9) . . ?
C11 Si1 C31 108.2(12) . . ?
C21 Si1 C2 104.7(9) . . ?
C21 Si1 C11 115.3(11) . . ?
C21 Si1 C31 111.5(10) . . ?
Cu6 C1 Cu1 103.0(9) . . ?
C2 C1 Cu1 79.6(11) . . ?
C2 C1 Cu6 177.4(17) . . ?
Si1 C2 Cu1 117.9(8) . . ?
C1 C2 Cu1 62.3(10) . . ?
C1 C2 Si1 170.4(17) . . ?
Si1 C11 H11 104.1 . . ?
C12 C11 Si1 115.7(19) . . ?
C12 C11 H11 104.1 . . ?
C12 C11 C13 114(3) . . ?
C13 C11 Si1 113.1(17) . . ?
C13 C11 H11 104.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C21 H21 105.6 . . ?
C22 C21 Si1 115.0(15) . . ?
C22 C21 H21 105.6 . . ?
C23 C21 Si1 113.9(18) . . ?
C23 C21 H21 105.6 . . ?
C23 C21 C22 110(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C31 H31 106.4 . . ?
C32 C31 Si1 115.1(18) . . ?
C32 C31 H31 106.4 . . ?
C33 C31 Si1 114.3(15) . . ?
C33 C31 H31 106.4 . . ?
C33 C31 C32 108(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C4 Si2 C61 107.3(16) . . ?
C4 Si2 C61A 102.8(15) . . ?
C4 Si2 C20 103.5(13) . . ?
C4 Si2 C17 111.7(16) . . ?
C4 Si2 C27 104.4(13) . . ?
C26 Si2 C4 106.5(15) . . ?
C26 Si2 C61 117.9(16) . . ?
C27 Si2 C61A 110(3) . . ?
Cu1 C3 Cu2 115.9(8) . . ?
C4 C3 Cu1 163.8(16) . . ?
C4 C3 Cu2 79.0(9) . . ?
Si2 C4 Cu2 118.8(8) . . ?
C3 C4 Cu2 63.4(9) . . ?
C3 C4 Si2 172.9(13) . . ?
C81 Si3 C71 109.3(10) . . ?
C81 Si3 C6 107.6(7) . . ?
C91 Si3 C71 110.2(9) . . ?
C91 Si3 C81 116.0(9) . . ?
C91 Si3 C6 107.0(8) . . ?
C6 Si3 C71 106.2(9) . . ?
Cu2 C5 Cu3 116.1(8) . . ?
C6 C5 Cu2 165.1(13) . . ?
C6 C5 Cu3 78.4(9) . . ?
Si3 C71 H71 104.4 . . ?
C72 C71 Si3 112.8(17) . . ?
C72 C71 H71 104.4 . . ?
C72 C71 C73 117(2) . . ?
C73 C71 Si3 112.4(15) . . ?
C73 C71 H71 104.4 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si3 C81 H81 105.7 . . ?
C82 C81 Si3 115.4(14) . . ?
C82 C81 H81 105.7 . . ?
C82 C81 C83 111.8(18) . . ?
C83 C81 Si3 111.7(14) . . ?
C83 C81 H81 105.7 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si3 C91 H91 106.5 . . ?
C92 C91 Si3 113.6(14) . . ?
C92 C91 H91 106.5 . . ?
C93 C91 Si3 111.8(13) . . ?
C93 C91 H91 106.5 . . ?
C93 C91 C92 111.4(18) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C8 Si4 C101 105.5(8) . . ?
C8 Si4 C111 109.0(12) . . ?
C111 Si4 C101 112.0(12) . . ?
C121 Si4 C8 110.7(12) . . ?
C121 Si4 C101 110.8(13) . . ?
C121 Si4 C111 108.8(17) . . ?
Cu5 C7 Cu8 99.5(7) . . ?
C8 C7 Cu5 177.8(14) . . ?
C8 C7 Cu8 79.7(10) . . ?
Si4 C8 Cu8 120.9(7) . . ?
C7 C8 Cu8 66.2(9) . . ?
C7 C8 Si4 170.7(15) . . ?
C10 Si5 C131 107.1(8) . . ?
C10 Si5 C141 110.6(8) . . ?
C10 Si5 C151 104.5(8) . . ?
C141 Si5 C131 109.1(11) . . ?
C141 Si5 C151 115.3(10) . . ?
C151 Si5 C131 110.0(11) . . ?
Cu5 C9 Cu4 77.8(4) . . ?
Cu5 C9 Cu6 85.3(5) . . ?
Cu6 C9 Cu4 75.1(4) . . ?
C10 C9 Cu4 115.6(11) . . ?
C10 C9 Cu5 160.4(12) . . ?
C10 C9 Cu6 111.3(11) . . ?
C9 C10 Si5 174.8(13) . . ?
C12A Si6 C161 108.7(10) . . ?
C12A Si6 C14 103.9(10) . . ?
C12A Si6 C34 106.0(11) . . ?
C12A Si6 C34A 115.6(13) . . ?
C12A Si6 C37 105.0(11) . . ?
C12A Si6 C37A 116(2) . . ?
Si6 C12A Cu4 124.4(9) . . ?
C21A C12A Cu4 57.2(10) . . ?
C21A C12A Si6 177.4(15) . . ?
Si4 C101 H101 105.3 . . ?
C102 C101 Si4 115.7(18) . . ?
C102 C101 H101 105.3 . . ?
C102 C101 C103 111(2) . . ?
C103 C101 Si4 113.0(17) . . ?
C103 C101 H101 105.3 . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C103 H10D 109.5 . . ?
C101 C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
Si4 C111 H111 106.4 . . ?
C112 C111 Si4 112(2) . . ?
C112 C111 H111 106.4 . . ?
C113 C111 Si4 115(3) . . ?
C113 C111 H111 106.4 . . ?
C113 C111 C112 110(4) . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
Si4 C121 H121 106.1 . . ?
C122 C121 Si4 113(2) . . ?
C122 C121 H121 106.1 . . ?
C122 C121 C123 113(3) . . ?
C123 C121 Si4 112(2) . . ?
C123 C121 H121 106.1 . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C121 C123 H12G 109.5 . . ?
C121 C123 H12H 109.5 . . ?
C121 C123 H12I 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C14A Si7 C201 104.9(9) . . ?
C14A Si7 C191 104.3(8) . . ?
C211 Si7 C14A 110.5(8) . . ?
C211 Si7 C201 108.9(10) . . ?
C211 Si7 C191 109.3(10) . . ?
C191 Si7 C201 118.7(11) . . ?
Cu4 C13A Cu6 86.9(7) . . ?
Cu4 C13A Cu7 103.1(8) . . ?
Cu6 C13A Cu7 81.9(6) . . ?
C14A C13A Cu4 169.7(14) . . ?
C14A C13A Cu6 82.9(10) . . ?
C14A C13A Cu7 74.2(11) . . ?
Cu6 C14A Cu7A 70.3(6) . . ?
Cu7 C14A Cu6 77.1(5) . . ?
Si7 C14A Cu6 133.0(8) . . ?
Si7 C14A Cu7 120.3(9) . . ?
Si7 C14A Cu7A 112.1(10) . . ?
C13A C14A Cu6 63.5(9) . . ?
C13A C14A Cu7 73.4(10) . . ?
C13A C14A Si7 158.4(15) . . ?
C13A C14A Cu7A 85.5(12) . . ?
Si5 C131 H131 104.1 . . ?
C132 C131 Si5 114(3) . . ?
C132 C131 H131 104.1 . . ?
C132 C131 C133 119(3) . . ?
C133 C131 Si5 109.8(15) . . ?
C133 C131 H131 104.1 . . ?
C131 C132 H13D 109.5 . . ?
C131 C132 H13E 109.5 . . ?
C131 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C131 C133 H13G 109.5 . . ?
C131 C133 H13H 109.5 . . ?
C131 C133 H13I 109.5 . . ?
H13G C133 H13H 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
Si5 C141 H141 104.3 . . ?
C142 C141 Si5 115.4(16) . . ?
C142 C141 H141 104.3 . . ?
C142 C141 C143 112.2(19) . . ?
C143 C141 Si5 114.7(15) . . ?
C143 C141 H141 104.3 . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14B 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14E 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
Si5 C151 H151 105.6 . . ?
C152 C151 Si5 112.8(16) . . ?
C152 C151 H151 105.6 . . ?
C152 C151 C153 109.5(18) . . ?
C153 C151 Si5 116.9(17) . . ?
C153 C151 H151 105.6 . . ?
C151 C152 H15A 109.5 . . ?
C151 C152 H15B 109.5 . . ?
C151 C152 H15C 109.5 . . ?
H15A C152 H15B 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C151 C153 H15D 109.5 . . ?
C151 C153 H15E 109.5 . . ?
C151 C153 H15F 109.5 . . ?
H15D C153 H15E 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
C16 Si8 C241 106.2(8) . . ?
C16 Si8 C221 109.2(11) . . ?
C16 Si8 C231 107.5(9) . . ?
C16 Si8 C40 104.9(10) . . ?
C241 Si8 C221 98.8(13) . . ?
C241 Si8 C231 110.6(10) . . ?
C241 Si8 C40 122.0(12) . . ?
C231 Si8 C221 123.3(13) . . ?
C40 Si8 C231 104.8(13) . . ?
Cu8 C15 Cu7 90.1(7) . . ?
Cu8 C15 Cu7A 91.4(8) . . ?
C16 C15 Cu7 93.8(13) . . ?
C16 C15 Cu8 176.1(17) . . ?
C16 C15 Cu7A 92.2(14) . . ?
Si8 C16 Cu7 139.2(9) . . ?
Si8 C16 Cu7A 142.2(9) . . ?
C15 C16 Cu7 56.8(11) . . ?
C15 C16 Si8 160.2(16) . . ?
C15 C16 Cu7A 57.2(11) . . ?
Si6 C161 H161 112.4 . . ?
C162 C161 Si6 109.9(19) . . ?
C162 C161 H161 112.4 . . ?
C163 C161 Si6 107.3(19) . . ?
C163 C161 H161 112.4 . . ?
C163 C161 C162 102(2) . . ?
C161 C162 H16D 109.5 . . ?
C161 C162 H16E 109.5 . . ?
C161 C162 H16F 109.5 . . ?
H16D C162 H16E 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
H16A C162 H16B 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C14 C162 H16A 109.5 . . ?
C14 C162 H16B 109.5 . . ?
C14 C162 H16C 109.5 . . ?
C161 C163 H16J 109.5 . . ?
C161 C163 H16K 109.5 . . ?
C161 C163 H16L 109.5 . . ?
H16J C163 H16K 109.5 . . ?
H16J C163 H16L 109.5 . . ?
H16K C163 H16L 109.5 . . ?
H16G C163 H16H 109.5 . . ?
H16G C163 H16I 109.5 . . ?
H16H C163 H16I 109.5 . . ?
C14 C163 H16G 109.5 . . ?
C14 C163 H16H 109.5 . . ?
C14 C163 H16I 109.5 . . ?
Si7 C201 H201 102.5 . . ?
C202 C201 Si7 122(2) . . ?
C202 C201 H201 102.5 . . ?
C202 C201 C203 115(2) . . ?
C203 C201 Si7 109.9(15) . . ?
C203 C201 H201 102.5 . . ?
C201 C202 H20A 109.5 . . ?
C201 C202 H20B 109.5 . . ?
C201 C202 H20C 109.5 . . ?
H20A C202 H20B 109.5 . . ?
H20A C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?
C201 C203 H20D 109.5 . . ?
C201 C203 H20E 109.5 . . ?
C201 C203 H20F 109.5 . . ?
H20D C203 H20E 109.5 . . ?
H20D C203 H20F 109.5 . . ?
H20E C203 H20F 109.5 . . ?
Si7 C211 H211 106.6 . . ?
C212 C211 Si7 111.5(12) . . ?
C212 C211 H211 106.6 . . ?
C212 C211 C213 111.6(16) . . ?
C213 C211 Si7 113.6(15) . . ?
C213 C211 H211 106.6 . . ?
C211 C212 H21A 109.5 . . ?
C211 C212 H21B 109.5 . . ?
C211 C212 H21C 109.5 . . ?
H21A C212 H21B 109.5 . . ?
H21A C212 H21C 109.5 . . ?
H21B C212 H21C 109.5 . . ?
C211 C213 H21D 109.5 . . ?
C211 C213 H21E 109.5 . . ?
C211 C213 H21F 109.5 . . ?
H21D C213 H21E 109.5 . . ?
H21D C213 H21F 109.5 . . ?
H21E C213 H21F 109.5 . . ?
Si7 C191 H191 105.5 . . ?
C193 C191 Si7 116.5(15) . . ?
C193 C191 H191 105.5 . . ?
C192 C191 Si7 111.9(16) . . ?
C192 C191 H191 105.5 . . ?
C192 C191 C193 110.9(17) . . ?
C191 C193 H19A 109.5 . . ?
C191 C193 H19B 109.5 . . ?
C191 C193 H19C 109.5 . . ?
H19A C193 H19B 109.5 . . ?
H19A C193 H19C 109.5 . . ?
H19B C193 H19C 109.5 . . ?
C191 C192 H19D 109.5 . . ?
C191 C192 H19E 109.5 . . ?
C191 C192 H19F 109.5 . . ?
H19D C192 H19E 109.5 . . ?
H19D C192 H19F 109.5 . . ?
H19E C192 H19F 109.5 . . ?
Si8 C241 H241 105.3 . . ?
C242 C241 Si8 116.8(17) . . ?
C242 C241 H241 105.3 . . ?
C242 C241 C243 111.7(19) . . ?
C243 C241 Si8 111.4(17) . . ?
C243 C241 H241 105.3 . . ?
C241 C242 H24A 109.5 . . ?
C241 C242 H24B 109.5 . . ?
C241 C242 H24C 109.5 . . ?
H24A C242 H24B 109.5 . . ?
H24A C242 H24C 109.5 . . ?
H24B C242 H24C 109.5 . . ?
C241 C243 H24D 109.5 . . ?
C241 C243 H24E 109.5 . . ?
C241 C243 H24F 109.5 . . ?
H24D C243 H24E 109.5 . . ?
H24D C243 H24F 109.5 . . ?
H24E C243 H24F 109.5 . . ?
Si8 C221 H221 104.6 . . ?
C222 C221 Si8 119(2) . . ?
C222 C221 H221 104.6 . . ?
C222 C221 C223 112(2) . . ?
C223 C221 Si8 110(2) . . ?
C223 C221 H221 104.6 . . ?
C221 C222 H22D 109.5 . . ?
C221 C222 H22E 109.5 . . ?
C221 C222 H22F 109.5 . . ?
H22D C222 H22E 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
H22G C222 H22H 109.5 . . ?
H22G C222 H22I 109.5 . . ?
H22H C222 H22I 109.5 . . ?
C40 C222 H22G 109.5 . . ?
C40 C222 H22H 109.5 . . ?
C40 C222 H22I 109.5 . . ?
C221 C223 H22J 109.5 . . ?
C221 C223 H22K 109.5 . . ?
C221 C223 H22L 109.5 . . ?
H22J C223 H22K 109.5 . . ?
H22J C223 H22L 109.5 . . ?
H22K C223 H22L 109.5 . . ?
H22M C223 H22N 109.5 . . ?
H22M C223 H22O 109.5 . . ?
H22N C223 H22O 109.5 . . ?
C40 C223 H22M 109.5 . . ?
C40 C223 H22N 109.5 . . ?
C40 C223 H22O 109.5 . . ?
Si8 C231 H231 106.9 . . ?
C232 C231 Si8 110.0(14) . . ?
C232 C231 H231 106.9 . . ?
C233 C231 Si8 114(2) . . ?
C233 C231 H231 106.9 . . ?
C233 C231 C232 112(2) . . ?
C231 C232 H23D 109.5 . . ?
C231 C232 H23E 109.5 . . ?
C231 C232 H23F 109.5 . . ?
H23D C232 H23E 109.5 . . ?
H23D C232 H23F 109.5 . . ?
H23E C232 H23F 109.5 . . ?
C231 C233 H23G 109.5 . . ?
C231 C233 H23H 109.5 . . ?
C231 C233 H23I 109.5 . . ?
H23G C233 H23H 109.5 . . ?
H23G C233 H23I 109.5 . . ?
H23H C233 H23I 109.5 . . ?
Si2 C61 H61 106.5 . . ?
C62 C61 Si2 99(3) . . ?
C62 C61 H61 106.5 . . ?
C62 C61 C63 126(4) . . ?
C63 C61 Si2 111(2) . . ?
C63 C61 H61 106.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Cu3 C21A Cu4 117.0(10) . . ?
C12A C21A Cu3 159.9(17) . . ?
C12A C21A Cu4 83.1(10) . . ?
Si3 C6 Cu3 117.4(8) . . ?
C5 C6 Cu3 63.1(8) . . ?
C5 C6 Si3 178.1(15) . . ?
H17A C173 H17B 109.5 . . ?
H17A C173 H17C 109.5 . . ?
H17B C173 H17C 109.5 . . ?
C37 C173 H17A 109.5 . . ?
C37 C173 H17B 109.5 . . ?
C37 C173 H17C 109.5 . . ?
H17D C172 H17E 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C37 C172 H17D 109.5 . . ?
C37 C172 H17E 109.5 . . ?
C37 C172 H17F 109.5 . . ?
Cu6 Cu7A Cu8 93.2(5) . . ?
C14A Cu7A Cu6 52.2(5) . . ?
C14A Cu7A Cu8 133.3(9) . . ?
C15 Cu7A Cu6 134.9(9) . . ?
C15 Cu7A Cu8 41.7(5) . . ?
C15 Cu7A C14A 154.0(15) . . ?
C15 Cu7A C16 30.7(5) . . ?
C16 Cu7A Cu6 165.5(8) . . ?
C16 Cu7A Cu8 72.3(6) . . ?
C16 Cu7A C14A 140.2(10) . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C61A C62A H62D 109.5 . . ?
C61A C62A H62E 109.5 . . ?
C61A C62A H62F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C61A C63A H63D 109.5 . . ?
C61A C63A H63E 109.5 . . ?
C61A C63A H63F 109.5 . . ?
Si2 C61A H61A 107.0 . . ?
C62A C61A Si2 98(3) . . ?
C62A C61A H61A 107.0 . . ?
C63A C61A Si2 112(3) . . ?
C63A C61A C62A 124(5) . . ?
C63A C61A H61A 107.0 . . ?
Si6 C14 H14 112.6 . . ?
C162 C14 Si6 109.4(19) . . ?
C162 C14 C163 103(2) . . ?
C162 C14 H14 112.6 . . ?
C163 C14 Si6 106.0(18) . . ?
C163 C14 H14 112.6 . . ?
Si2 C20 H20 108.2 . . ?
C19 C20 Si2 113(3) . . ?
C19 C20 H20 108.2 . . ?
C18 C20 Si2 115(3) . . ?
C18 C20 H20 108.2 . . ?
C18 C20 C19 104(4) . . ?
Si2 C17 H17 108.4 . . ?
C24 C17 Si2 111(3) . . ?
C24 C17 H17 108.4 . . ?
C24 C17 C25 101(4) . . ?
C25 C17 Si2 119(4) . . ?
C25 C17 H17 108.4 . . ?
C20 C19 H19G 109.5 . . ?
C20 C19 H19H 109.5 . . ?
C20 C19 H19I 109.5 . . ?
H19G C19 H19H 109.5 . . ?
H19G C19 H19I 109.5 . . ?
H19H C19 H19I 109.5 . . ?
C20 C18 H18A 109.5 . . ?
C20 C18 H18B 109.5 . . ?
C20 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C24 H24G 109.5 . . ?
C17 C24 H24H 109.5 . . ?
C17 C24 H24I 109.5 . . ?
H24G C24 H24H 109.5 . . ?
H24G C24 H24I 109.5 . . ?
H24H C24 H24I 109.5 . . ?
C17 C25 H25A 109.5 . . ?
C17 C25 H25B 109.5 . . ?
C17 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26 106.2 . . ?
C28 C26 Si2 118(2) . . ?
C28 C26 H26 106.2 . . ?
C28 C26 C30 111(3) . . ?
C30 C26 Si2 109(4) . . ?
C30 C26 H26 106.2 . . ?
Si2 C27 H27 108.9 . . ?
C28 C27 Si2 108(3) . . ?
C28 C27 H27 108.9 . . ?
C29 C27 Si2 111(3) . . ?
C29 C27 H27 108.9 . . ?
C29 C27 C28 112(4) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
C27 C28 H28D 109.5 . . ?
C27 C28 H28E 109.5 . . ?
C27 C28 H28F 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si8 C40 H40 104.4 . . ?
C222 C40 Si8 119(2) . . ?
C222 C40 C223 112(2) . . ?
C222 C40 H40 104.4 . . ?
C223 C40 Si8 110.6(18) . . ?
C223 C40 H40 104.4 . . ?
Si6 C34 H34 101.9 . . ?
C35 C34 Si6 115(2) . . ?
C35 C34 H34 101.9 . . ?
C35 C34 C36 114(3) . . ?
C36 C34 Si6 118(2) . . ?
C36 C34 H34 101.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
Si6 C34A H34A 106.5 . . ?
C35A C34A Si6 105(2) . . ?
C35A C34A H34A 106.5 . . ?
C35A C34A C36A 117(4) . . ?
C36A C34A Si6 114(3) . . ?
C36A C34A H34A 106.5 . . ?
C34A C36A H36D 109.5 . . ?
C34A C36A H36E 109.5 . . ?
C34A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
Si6 C37 H37 113.7 . . ?
C173 C37 Si6 99(2) . . ?
C173 C37 H37 113.7 . . ?
C172 C37 Si6 118(3) . . ?
C172 C37 C173 97(3) . . ?
C172 C37 H37 113.7 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37A C38 H38A 109.5 . . ?
C37A C38 H38B 109.5 . . ?
C37A C38 H38C 109.5 . . ?
Si6 C37A H37A 113.7 . . ?
C38 C37A Si6 102(4) . . ?
C38 C37A H37A 113.7 . . ?
C1A C37A Si6 114(4) . . ?
C1A C37A C38 99(4) . . ?
C1A C37A H37A 113.7 . . ?
C37A C1A H1AA 109.5 . . ?
C37A C1A H1AB 109.5 . . ?
C37A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu5 2.630(2) . ?
Cu1 Cu6 2.841(2) . ?
Cu1 C1 1.854(18) . ?
Cu1 C2 2.059(17) . ?
Cu1 C3 1.847(12) . ?
Cu2 Cu5 2.655(2) . ?
Cu2 C3 1.883(16) . ?
Cu2 C4 2.067(14) . ?
Cu2 C5 1.798(11) . ?
Cu3 Cu5 2.684(2) . ?
Cu3 C5 1.860(14) . ?
Cu3 C21A 1.790(11) . ?
Cu3 C6 2.043(14) . ?
Cu4 Cu5 2.644(2) . ?
Cu4 Cu6 2.707(3) . ?
Cu4 C9 2.279(13) . ?
Cu4 C12A 2.128(16) . ?
Cu4 C13A 1.896(16) . ?
Cu4 C21A 1.802(19) . ?
Cu5 Cu6 2.762(3) . ?
Cu5 Cu8 2.951(2) . ?
Cu5 C7 1.876(15) . ?
Cu5 C9 1.906(13) . ?
Cu6 Cu7 2.814(3) . ?
Cu6 C1 1.777(14) . ?
Cu6 C9 2.162(14) . ?
Cu6 C13A 2.038(17) . ?
Cu6 C14A 2.259(14) . ?
Cu6 Cu7A 2.692(17) . ?
Cu7 Cu8 2.800(3) . ?
Cu7 C13A 2.247(17) . ?
Cu7 C14A 2.257(16) . ?
Cu7 C15 2.101(18) . ?
Cu7 C16 2.505(17) . ?
Cu8 C7 1.988(14) . ?
Cu8 C8 2.138(16) . ?
Cu8 C15 1.847(15) . ?
Cu8 Cu7A 2.776(17) . ?
Si1 C2 1.872(14) . ?
Si1 C11 1.86(2) . ?
Si1 C21 1.83(2) . ?
Si1 C31 1.92(2) . ?
C1 C2 1.290(15) . ?
C11 H11 1.0000 . ?
C11 C12 1.37(4) . ?
C11 C13 1.51(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.59(3) . ?
C21 C23 1.54(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.47(3) . ?
C31 C33 1.43(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Si2 C4 1.854(13) . ?
Si2 C61 1.94(4) . ?
Si2 C61A 1.95(4) . ?
Si2 C20 1.88(2) . ?
Si2 C17 1.87(3) . ?
Si2 C26 1.85(3) . ?
Si2 C27 1.88(4) . ?
C3 C4 1.286(14) . ?
Si3 C71 1.95(2) . ?
Si3 C81 1.865(19) . ?
Si3 C91 1.857(18) . ?
Si3 C6 1.873(15) . ?
C5 C6 1.300(15) . ?
C71 H71 1.0000 . ?
C71 C72 1.43(3) . ?
C71 C73 1.49(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C81 H81 1.0000 . ?
C81 C82 1.53(3) . ?
C81 C83 1.58(3) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C91 H91 1.0000 . ?
C91 C92 1.51(3) . ?
C91 C93 1.50(3) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
Si4 C8 1.853(16) . ?
Si4 C101 1.92(2) . ?
Si4 C111 1.91(3) . ?
Si4 C121 1.83(3) . ?
C7 C8 1.221(15) . ?
Si5 C10 1.840(13) . ?
Si5 C131 1.91(2) . ?
Si5 C141 1.850(18) . ?
Si5 C151 1.89(2) . ?
C9 C10 1.235(14) . ?
Si6 C12A 1.798(13) . ?
Si6 C161 1.95(3) . ?
Si6 C14 1.99(3) . ?
Si6 C34 1.89(2) . ?
Si6 C34A 1.87(2) . ?
Si6 C37 1.90(2) . ?
Si6 C37A 1.89(3) . ?
C12A C21A 1.370(15) . ?
C101 H101 1.0000 . ?
C101 C102 1.49(3) . ?
C101 C103 1.50(3) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C111 H111 1.0000 . ?
C111 C112 1.77(6) . ?
C111 C113 1.45(4) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C121 H121 1.0000 . ?
C121 C122 1.53(4) . ?
C121 C123 1.54(4) . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
Si7 C14A 1.857(15) . ?
Si7 C201 1.90(2) . ?
Si7 C211 1.851(18) . ?
Si7 C191 1.872(19) . ?
C13A C14A 1.258(15) . ?
C14A Cu7A 2.41(3) . ?
C131 H131 1.0000 . ?
C131 C132 1.32(5) . ?
C131 C133 1.50(3) . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C141 H141 1.0000 . ?
C141 C142 1.53(3) . ?
C141 C143 1.54(3) . ?
C142 H14A 0.9800 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C143 H14D 0.9800 . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C151 H151 1.0000 . ?
C151 C152 1.53(3) . ?
C151 C153 1.54(3) . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C153 H15D 0.9800 . ?
C153 H15E 0.9800 . ?
C153 H15F 0.9800 . ?
Si8 C16 1.869(15) . ?
Si8 C241 1.89(2) . ?
Si8 C221 1.91(3) . ?
Si8 C231 1.90(3) . ?
Si8 C40 1.90(3) . ?
C15 C16 1.231(15) . ?
C15 Cu7A 2.03(2) . ?
C16 Cu7A 2.41(2) . ?
C161 H161 1.0000 . ?
C161 C162 1.62(3) . ?
C161 C163 1.60(3) . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C162 C14 1.59(3) . ?
C163 H16J 0.9800 . ?
C163 H16K 0.9800 . ?
C163 H16L 0.9800 . ?
C163 H16G 0.9800 . ?
C163 H16H 0.9800 . ?
C163 H16I 0.9800 . ?
C163 C14 1.60(3) . ?
C201 H201 1.0000 . ?
C201 C202 1.31(4) . ?
C201 C203 1.54(3) . ?
C202 H20A 0.9800 . ?
C202 H20B 0.9800 . ?
C202 H20C 0.9800 . ?
C203 H20D 0.9800 . ?
C203 H20E 0.9800 . ?
C203 H20F 0.9800 . ?
C211 H211 1.0000 . ?
C211 C212 1.55(3) . ?
C211 C213 1.57(3) . ?
C212 H21A 0.9800 . ?
C212 H21B 0.9800 . ?
C212 H21C 0.9800 . ?
C213 H21D 0.9800 . ?
C213 H21E 0.9800 . ?
C213 H21F 0.9800 . ?
C191 H191 1.0000 . ?
C191 C193 1.52(3) . ?
C191 C192 1.50(3) . ?
C193 H19A 0.9800 . ?
C193 H19B 0.9800 . ?
C193 H19C 0.9800 . ?
C192 H19D 0.9800 . ?
C192 H19E 0.9800 . ?
C192 H19F 0.9800 . ?
C241 H241 1.0000 . ?
C241 C242 1.53(3) . ?
C241 C243 1.57(3) . ?
C242 H24A 0.9800 . ?
C242 H24B 0.9800 . ?
C242 H24C 0.9800 . ?
C243 H24D 0.9800 . ?
C243 H24E 0.9800 . ?
C243 H24F 0.9800 . ?
C221 H221 1.0000 . ?
C221 C222 1.38(4) . ?
C221 C223 1.54(3) . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C222 H22F 0.9800 . ?
C222 H22G 0.9800 . ?
C222 H22H 0.9800 . ?
C222 H22I 0.9800 . ?
C222 C40 1.38(4) . ?
C223 H22J 0.9800 . ?
C223 H22K 0.9800 . ?
C223 H22L 0.9800 . ?
C223 H22M 0.9800 . ?
C223 H22N 0.9800 . ?
C223 H22O 0.9800 . ?
C223 C40 1.54(3) . ?
C231 H231 1.0000 . ?
C231 C232 1.55(3) . ?
C231 C233 1.50(4) . ?
C232 H23D 0.9800 . ?
C232 H23E 0.9800 . ?
C232 H23F 0.9800 . ?
C233 H23G 0.9800 . ?
C233 H23H 0.9800 . ?
C233 H23I 0.9800 . ?
C61 H61 1.0000 . ?
C61 C62 1.58(4) . ?
C61 C63 1.58(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C173 H17A 0.9800 . ?
C173 H17B 0.9800 . ?
C173 H17C 0.9800 . ?
C173 C37 1.59(3) . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C172 C37 1.52(2) . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C62A C61A 1.58(4) . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C63A C61A 1.57(4) . ?
C61A H61A 1.0000 . ?
C14 H14 1.0000 . ?
C20 H20 1.0000 . ?
C20 C19 1.67(7) . ?
C20 C18 1.49(5) . ?
C17 H17 1.0000 . ?
C17 C24 1.64(7) . ?
C17 C25 1.75(9) . ?
C19 H19G 0.9800 . ?
C19 H19H 0.9800 . ?
C19 H19I 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C24 H24G 0.9800 . ?
C24 H24H 0.9800 . ?
C24 H24I 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C28 1.47(5) . ?
C26 C30 1.58(6) . ?
C27 H27 1.0000 . ?
C27 C28 1.66(6) . ?
C27 C29 1.55(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C40 H40 1.0000 . ?
C34 H34 1.0000 . ?
C34 C35 1.52(2) . ?
C34 C36 1.54(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C35A C34A 1.52(2) . ?
C34A H34A 1.0000 . ?
C34A C36A 1.53(2) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C37A 1.58(4) . ?
C37A H37A 1.0000 . ?
C37A C1A 1.53(4) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 Cu5 C7 Cu8 -90.1(5) . . . . ?
Cu1 C3 C4 Cu2 158(4) . . . . ?
Cu2 Cu5 C7 Cu8 -162.8(5) . . . . ?
Cu2 C5 C6 Cu3 166(5) . . . . ?
Cu3 Cu5 C7 Cu8 126.4(5) . . . . ?
Cu4 Cu5 C7 Cu8 54.2(7) . . . . ?
Cu4 Cu6 C1 Cu1 -30.1(14) . . . . ?
Cu4 C12A C21A Cu3 179(4) . . . . ?
Cu4 C13A C14A Cu6 -8(8) . . . . ?
Cu4 C13A C14A Cu7 76(9) . . . . ?
Cu4 C13A C14A Si7 -152(6) . . . . ?
Cu4 C13A C14A Cu7A 63(9) . . . . ?
Cu5 Cu1 C1 Cu6 30.2(7) . . . . ?
Cu5 Cu1 C1 C2 -149.7(11) . . . . ?
Cu5 Cu1 C3 Cu2 -21.2(7) . . . . ?
Cu5 Cu1 C3 C4 -177(4) . . . . ?
Cu5 Cu2 C3 Cu1 21.1(7) . . . . ?
Cu5 Cu2 C3 C4 -165.6(10) . . . . ?
Cu5 Cu2 C5 Cu3 -15.7(6) . . . . ?
Cu5 Cu2 C5 C6 180(100) . . . . ?
Cu5 Cu3 C5 Cu2 15.6(6) . . . . ?
Cu5 Cu3 C5 C6 -168.5(9) . . . . ?
Cu5 Cu3 C21A Cu4 -25.3(7) . . . . ?
Cu5 Cu3 C21A C12A 156(4) . . . . ?
Cu5 Cu4 C13A Cu6 -25.8(6) . . . . ?
Cu5 Cu4 C13A Cu7 55.1(6) . . . . ?
Cu5 Cu4 C13A C14A -18(9) . . . . ?
Cu5 Cu4 C21A Cu3 25.7(7) . . . . ?
Cu5 Cu4 C21A C12A -154.7(9) . . . . ?
Cu5 Cu6 C1 Cu1 -28.6(7) . . . . ?
Cu5 Cu8 C15 Cu7 -8.5(11) . . . . ?
Cu5 Cu8 C15 Cu7A 12.2(14) . . . . ?
Cu6 Cu1 C1 C2 -179.9(17) . . . . ?
Cu6 Cu1 C3 Cu2 -0.1(13) . . . . ?
Cu6 Cu1 C3 C4 -156(4) . . . . ?
Cu6 Cu4 C13A Cu7 81.0(7) . . . . ?
Cu6 Cu4 C13A C14A 8(8) . . . . ?
Cu6 Cu4 C21A Cu3 9.0(13) . . . . ?
Cu6 Cu4 C21A C12A -171.4(8) . . . . ?
Cu6 Cu5 C7 Cu8 -20.6(8) . . . . ?
Cu6 C13A C14A Cu7 83.6(5) . . . . ?
Cu6 C13A C14A Si7 -144(4) . . . . ?
Cu6 C13A C14A Cu7A 70.2(7) . . . . ?
Cu7 Cu6 C1 Cu1 -115.4(6) . . . . ?
Cu7 C13A C14A Cu6 -83.6(5) . . . . ?
Cu7 C13A C14A Si7 132(4) . . . . ?
Cu7 C15 C16 Si8 -149(5) . . . . ?
C2 Cu1 C1 Cu6 179.9(17) . . . . ?
C2 Cu1 C3 Cu2 -162.4(9) . . . . ?
C2 Cu1 C3 C4 42(5) . . . . ?
C2 Si1 C11 C12 -27(3) . . . . ?
C2 Si1 C11 C13 -161(2) . . . . ?
C2 Si1 C21 C22 -74.9(17) . . . . ?
C2 Si1 C21 C23 53.6(19) . . . . ?
C11 Si1 C2 Cu1 -156.1(13) . . . . ?
C11 Si1 C21 C22 162.4(17) . . . . ?
C11 Si1 C21 C23 -69(2) . . . . ?
C21 Si1 C2 Cu1 78.6(12) . . . . ?
C21 Si1 C11 C12 92(3) . . . . ?
C21 Si1 C11 C13 -42(3) . . . . ?
C31 Si1 C2 Cu1 -39.0(13) . . . . ?
C31 Si1 C11 C12 -142(3) . . . . ?
C31 Si1 C11 C13 84(2) . . . . ?
C31 Si1 C21 C22 38.5(19) . . . . ?
C31 Si1 C21 C23 166.9(16) . . . . ?
C3 Cu2 C5 Cu3 1(3) . . . . ?
C3 Cu2 C5 C6 -163(4) . . . . ?
C4 Cu2 C3 Cu1 -173.3(15) . . . . ?
C4 Cu2 C5 Cu3 177.5(11) . . . . ?
C4 Cu2 C5 C6 13(5) . . . . ?
C4 Si2 C20 C19 -64(3) . . . . ?
C4 Si2 C20 C18 177(4) . . . . ?
C4 Si2 C17 C24 -48(4) . . . . ?
C4 Si2 C17 C25 69(5) . . . . ?
C4 Si2 C26 C28 -37(3) . . . . ?
C4 Si2 C26 C30 -164(3) . . . . ?
C4 Si2 C27 C28 56(3) . . . . ?
C4 Si2 C27 C29 178(4) . . . . ?
C5 Cu2 C3 Cu1 4(3) . . . . ?
C5 Cu2 C3 C4 178(2) . . . . ?
C5 Cu3 C21A Cu4 -19(3) . . . . ?
C5 Cu3 C21A C12A 162(3) . . . . ?
C71 Si3 C81 C82 157.7(15) . . . . ?
C71 Si3 C81 C83 -73.2(18) . . . . ?
C71 Si3 C91 C92 -47.9(18) . . . . ?
C71 Si3 C91 C93 -175.1(15) . . . . ?
C71 Si3 C6 Cu3 -74.9(11) . . . . ?
C81 Si3 C91 C92 -172.8(15) . . . . ?
C81 Si3 C91 C93 60.0(17) . . . . ?
C81 Si3 C6 Cu3 42.0(12) . . . . ?
C91 Si3 C81 C82 -76.9(16) . . . . ?
C91 Si3 C81 C83 52.2(19) . . . . ?
C91 Si3 C6 Cu3 167.3(9) . . . . ?
C8 Cu8 C15 Cu7 163.7(15) . . . . ?
C8 Cu8 C15 Cu7A -175.7(16) . . . . ?
C8 Si4 C121 C122 88(3) . . . . ?
C8 Si4 C121 C123 -41(3) . . . . ?
C9 Cu4 C13A Cu6 18.8(6) . . . . ?
C9 Cu4 C13A Cu7 99.8(6) . . . . ?
C9 Cu4 C13A C14A 26(9) . . . . ?
C9 Cu4 C21A Cu3 -16.8(9) . . . . ?
C9 Cu4 C21A C12A 162.8(9) . . . . ?
C9 Cu6 C1 Cu1 13.0(9) . . . . ?
C10 Si5 C141 C142 -45(2) . . . . ?
C10 Si5 C141 C143 -177.5(17) . . . . ?
C10 Si5 C151 C152 65.6(17) . . . . ?
C10 Si5 C151 C153 -166.2(16) . . . . ?
C12A Cu4 C13A Cu6 -173.8(6) . . . . ?
C12A Cu4 C13A Cu7 -92.9(9) . . . . ?
C12A Cu4 C13A C14A -166(8) . . . . ?
C12A Cu4 C21A Cu3 -179.6(15) . . . . ?
C12A Si6 C34 C35 -61(3) . . . . ?
C12A Si6 C34 C36 159(3) . . . . ?
C12A Si6 C34A C35A -47(3) . . . . ?
C12A Si6 C34A C36A 83(4) . . . . ?
C12A Si6 C37 C173 72(3) . . . . ?
C12A Si6 C37 C172 174(3) . . . . ?
C12A Si6 C37A C38 -131(6) . . . . ?
C12A Si6 C37A C1A -26(6) . . . . ?
C101 Si4 C8 Cu8 -177.6(12) . . . . ?
C101 Si4 C121 C122 -28(3) . . . . ?
C101 Si4 C121 C123 -157(2) . . . . ?
C111 Si4 C8 Cu8 -57.1(16) . . . . ?
C111 Si4 C121 C122 -152(3) . . . . ?
C111 Si4 C121 C123 79(3) . . . . ?
C121 Si4 C8 Cu8 62.5(17) . . . . ?
C13A Cu4 C21A Cu3 158(2) . . . . ?
C13A Cu4 C21A C12A -22(3) . . . . ?
C13A Cu6 C1 Cu1 -140.5(18) . . . . ?
C14A Cu6 C1 Cu1 -170.1(6) . . . . ?
C14A Si7 C211 C212 52.0(16) . . . . ?
C14A Si7 C211 C213 -75.1(16) . . . . ?
C14A Si7 C191 C193 -163.0(15) . . . . ?
C14A Si7 C191 C192 67.9(17) . . . . ?
C131 Si5 C141 C142 -162.2(19) . . . . ?
C131 Si5 C141 C143 65(2) . . . . ?
C131 Si5 C151 C152 -179.8(15) . . . . ?
C131 Si5 C151 C153 -51.5(19) . . . . ?
C141 Si5 C151 C152 -56.0(19) . . . . ?
C141 Si5 C151 C153 72(2) . . . . ?
C151 Si5 C141 C142 74(2) . . . . ?
C151 Si5 C141 C143 -59(2) . . . . ?
C16 Si8 C241 C242 66.0(17) . . . . ?
C16 Si8 C241 C243 -164.1(15) . . . . ?
C16 Si8 C40 C222 -41(3) . . . . ?
C16 Si8 C40 C223 -172.9(19) . . . . ?
C161 Si6 C12A Cu4 171.4(14) . . . . ?
C201 Si7 C14A Cu6 -88.6(15) . . . . ?
C201 Si7 C14A Cu7 170.5(11) . . . . ?
C201 Si7 C14A C13A 46(4) . . . . ?
C201 Si7 C14A Cu7A -171.7(11) . . . . ?
C201 Si7 C211 C212 166.7(14) . . . . ?
C201 Si7 C211 C213 39.6(18) . . . . ?
C201 Si7 C191 C193 80.8(19) . . . . ?
C201 Si7 C191 C192 -48.3(18) . . . . ?
C211 Si7 C14A Cu6 28.7(16) . . . . ?
C211 Si7 C14A Cu7 -72.3(11) . . . . ?
C211 Si7 C14A C13A 163(4) . . . . ?
C211 Si7 C14A Cu7A -54.4(12) . . . . ?
C211 Si7 C191 C193 -44.9(18) . . . . ?
C211 Si7 C191 C192 -174.0(15) . . . . ?
C191 Si7 C14A Cu6 146.0(13) . . . . ?
C191 Si7 C14A Cu7 45.0(11) . . . . ?
C191 Si7 C14A C13A -80(4) . . . . ?
C191 Si7 C14A Cu7A 62.9(11) . . . . ?
C191 Si7 C211 C212 -62.2(15) . . . . ?
C191 Si7 C211 C213 170.7(14) . . . . ?
C241 Si8 C16 Cu7 58.3(17) . . . . ?
C241 Si8 C16 C15 -163(5) . . . . ?
C241 Si8 C16 Cu7A 31(2) . . . . ?
C241 Si8 C40 C222 80(3) . . . . ?
C241 Si8 C40 C223 -53(3) . . . . ?
C221 Si8 C16 Cu7 164.0(17) . . . . ?
C221 Si8 C16 C15 -58(6) . . . . ?
C221 Si8 C241 C242 -47.0(18) . . . . ?
C221 Si8 C241 C243 82.9(18) . . . . ?
C231 Si8 C16 Cu7 -60.1(17) . . . . ?
C231 Si8 C16 C15 78(6) . . . . ?
C231 Si8 C16 Cu7A -87(2) . . . . ?
C231 Si8 C241 C242 -177.7(15) . . . . ?
C231 Si8 C241 C243 -47.7(18) . . . . ?
C231 Si8 C40 C222 -154(2) . . . . ?
C231 Si8 C40 C223 74(2) . . . . ?
C61 Si2 C4 Cu2 94.5(15) . . . . ?
C61 Si2 C26 C28 84(4) . . . . ?
C61 Si2 C26 C30 -43(4) . . . . ?
C21A Cu3 C5 Cu2 9(3) . . . . ?
C21A Cu3 C5 C6 -175(2) . . . . ?
C21A Cu4 C13A Cu6 -156(3) . . . . ?
C21A Cu4 C13A Cu7 -75(3) . . . . ?
C21A Cu4 C13A C14A -149(8) . . . . ?
C6 Cu3 C5 Cu2 -175.9(13) . . . . ?
C6 Cu3 C21A Cu4 168.8(12) . . . . ?
C6 Cu3 C21A C12A -10(5) . . . . ?
C6 Si3 C81 C82 42.8(17) . . . . ?
C6 Si3 C81 C83 171.9(16) . . . . ?
C6 Si3 C91 C92 67.1(17) . . . . ?
C6 Si3 C91 C93 -60.0(16) . . . . ?
Cu7A Cu6 C1 Cu1 -119.8(7) . . . . ?
Cu7A C15 C16 Si8 -169(5) . . . . ?
C61A Si2 C4 Cu2 64(2) . . . . ?
C61A Si2 C27 C28 165(2) . . . . ?
C61A Si2 C27 C29 -72(4) . . . . ?
C14 Si6 C12A Cu4 -148.3(14) . . . . ?
C20 Si2 C4 Cu2 -21(2) . . . . ?
C17 Si2 C4 Cu2 -54(2) . . . . ?
C26 Si2 C4 Cu2 -138.4(13) . . . . ?
C27 Si2 C4 Cu2 178(2) . . . . ?
C40 Si8 C16 C15 -33(6) . . . . ?
C40 Si8 C16 Cu7A 162(2) . . . . ?
C40 Si8 C241 C242 -54(2) . . . . ?
C40 Si8 C241 C243 76(2) . . . . ?
C34 Si6 C12A Cu4 -39.8(17) . . . . ?
C34A Si6 C12A Cu4 -67.6(18) . . . . ?
C37 Si6 C12A Cu4 69.7(15) . . . . ?
C37A Si6 C12A Cu4 90(3) . . . . ?
