#------------------------------------------------------------------------------
#$Date: 2021-11-06 01:55:48 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270331 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/87/7708732.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_7708732
loop_
_publ_author_name
'Pöcheim, Alexander'
'Albers, Lena'
'Müller, Thomas'
'Baumgartner, Judith'
'Marschner, Christoph'
_publ_section_title
;
 Silole Allylic Anions Instead of Silanides
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02363B
_journal_year                    2021
_chemical_formula_moiety         'C74 H146 K2 Si20'
_chemical_formula_sum            'C74 H146 K2 Si20'
_chemical_formula_weight         1675.90
_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
_audit_creation_date             2021-10-24
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2021-10-25 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                110.608(3)
_cell_angle_beta                 93.224(3)
_cell_angle_gamma                101.578(3)
_cell_formula_units_Z            2
_cell_length_a                   16.821(3)
_cell_length_b                   17.503(3)
_cell_length_c                   18.760(3)
_cell_measurement_reflns_used    974
_cell_measurement_temperature    496(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.34
_cell_volume                     5015.9(15)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      496.30
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.1109
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36177
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.248
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_T_max  0.9537
_exptl_absorpt_correction_T_min  0.702544
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0727 before and 0.0458 after correction.
The Ratio of minimum to maximum transmission is 0.7025.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         17515
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1644
_refine_ls_R_factor_gt           0.1429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0032P)²+110.3815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2678
_refine_ls_wR_factor_ref         0.2805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14766
_reflns_number_total             17515
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02363b2.cif
_cod_data_source_block           sad1_K[4a]_1303j
_cod_original_cell_volume        5016.0(13)
_cod_database_code               7708732
_shelx_shelxl_version_number     2018/3
_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   0.954
_shelx_estimated_absorpt_t_min   0.904
_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
2. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3.a Ternary CH refined with riding coordinates:
 C17(H17), C4(H4)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C7(H7), C11(H11), C8(H8), C20(H20), C12(H12), C32(H32), C33(H33),
 C34(H34), C30(H30), C21(H21), C35(H35), C41(H41), C42(H42), C43(H43), C45(H45),
  C48(H48), C50(H50)
3.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C28(H28A,
 H28B,H28C), C31(H31A,H31B,H31C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C),
 C37(H37A,H37B,H37C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C44(H44A,H44B,
 H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,
 H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C),
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,
 H69C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
K1 K 0.41873(16) 0.03077(14) 0.25298(13) 0.0357(6) Uani 1 1 d . . . . .
Si1 Si 0.32212(15) -0.39127(16) 0.14056(15) 0.0218(6) Uani 1 1 d . . . . .
Si12 Si 0.38182(15) 0.23596(16) 0.37605(14) 0.0199(5) Uani 1 1 d . . . . .
Si2 Si 0.51699(15) -0.36769(16) 0.14519(15) 0.0207(5) Uani 1 1 d . . . . .
Si13 Si 0.56613(15) 0.34671(15) 0.43276(14) 0.0204(5) Uani 1 1 d . . . . .
Si3 Si 0.23709(15) -0.32753(16) 0.08938(15) 0.0213(6) Uani 1 1 d . . . . .
Si4 Si 0.62208(15) -0.24106(16) 0.31286(14) 0.0212(6) Uani 1 1 d . . . . .
Si5 Si 0.76128(15) -0.17117(17) 0.31474(15) 0.0231(6) Uani 1 1 d . . . . .
Si14 Si 0.15201(15) 0.20295(16) 0.20137(15) 0.0204(5) Uani 1 1 d . . . . .
Si15 Si 0.28964(15) 0.28659(16) 0.24575(15) 0.0211(6) Uani 1 1 d . . . . .
Si16 Si 0.69022(16) 0.31587(16) 0.39760(14) 0.0218(6) Uani 1 1 d . . . . .
Si17 Si 0.14965(16) 0.06462(16) 0.12192(15) 0.0245(6) Uani 1 1 d . . . . .
Si6 Si 0.80104(18) -0.02888(18) 0.39736(18) 0.0333(7) Uani 1 1 d . . . . .
Si18 Si 0.08104(18) 0.26192(19) 0.12960(18) 0.0326(7) Uani 1 1 d . . . . .
Si19 Si 0.76437(18) 0.29854(19) 0.49940(16) 0.0321(7) Uani 1 1 d . . . . .
Si7 Si 0.85769(18) -0.23552(19) 0.35409(18) 0.0327(7) Uani 1 1 d . . . . .
Si8 Si 0.13919(17) -0.27977(19) 0.16654(17) 0.0310(7) Uani 1 1 d . . . . .
Si20 Si 0.07130(17) 0.19258(19) 0.29798(17) 0.0318(7) Uani 1 1 d . . . . .
Si9 Si 0.79126(17) -0.17724(18) 0.19245(16) 0.0284(6) Uani 1 1 d . . . . .
K2 K 0.64816(18) 0.23104(17) 0.10799(17) 0.0507(7) Uani 1 1 d . . . . .
Si10 Si 0.18203(18) -0.42461(19) -0.03485(17) 0.0341(7) Uani 1 1 d . . . . .
Si22 Si 0.7735(2) 0.42010(19) 0.36536(18) 0.0369(7) Uani 1 1 d . . . . .
C14 C 0.6584(5) 0.2181(5) 0.3055(5) 0.0192(19) Uani 1 1 d . . . . .
C5 C 0.3940(5) -0.2038(5) 0.1155(5) 0.0135(17) Uani 1 1 d . . . . .
C9 C 0.5011(5) -0.1304(5) 0.2720(5) 0.0158(18) Uani 1 1 d . U . . .
C19 C 0.4514(5) 0.2258(6) 0.1696(5) 0.023(2) Uani 1 1 d . . . . .
C6 C 0.3089(5) -0.2327(5) 0.0794(5) 0.0195(19) Uani 1 1 d . . . . .
C10 C 0.5655(6) -0.0618(6) 0.2896(6) 0.028(2) Uani 1 1 d . . . . .
H10 H 0.607827 -0.064840 0.259631 0.034 Uiso 1 1 calc R U . . .
C1 C 0.4349(5) -0.2511(5) 0.1469(5) 0.0182(19) Uani 1 1 d . . . . .
C13 C 0.4954(5) 0.2396(5) 0.3783(5) 0.0176(18) Uani 1 1 d . . . . .
C15 C 0.5774(5) 0.1864(5) 0.2630(5) 0.0153(18) Uani 1 1 d . . . . .
C17 C 0.3685(5) 0.2434(5) 0.2801(5) 0.0147(17) Uani 1 1 d . . . . .
H17 H 0.335858 0.185515 0.255895 0.018 Uiso 1 1 calc R U . . .
C2 C 0.4989(5) -0.2152(6) 0.2122(5) 0.0199(19) Uani 1 1 d . . . . .
C7 C 0.4352(6) -0.1260(5) 0.1126(5) 0.025(2) Uani 1 1 d . . . . .
H7 H 0.488955 -0.103082 0.136859 0.030 Uiso 1 1 calc R U . . .
C3 C 0.5483(5) -0.2649(5) 0.2271(5) 0.0168(18) Uani 1 1 d . . . . .
C18 C 0.4401(5) 0.2226(5) 0.2469(5) 0.0170(18) Uani 1 1 d . . . . .
C11 C 0.4368(6) -0.1217(7) 0.3151(6) 0.032(2) Uani 1 1 d . . . . .
H11 H 0.390723 -0.166063 0.301545 0.039 Uiso 1 1 calc R U . . .
C8 C 0.2750(6) -0.1874(6) 0.0442(6) 0.028(2) Uani 1 1 d . . . . .
H8 H 0.220324 -0.206936 0.022107 0.034 Uiso 1 1 calc R U . . .
C20 C 0.4965(5) 0.2972(6) 0.1616(5) 0.022(2) Uani 1 1 d . . . . .
H20 H 0.522710 0.342641 0.205668 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4188(5) -0.3463(5) 0.1104(5) 0.0169(18) Uani 1 1 d . . . . .
H4 H 0.412285 -0.364063 0.054265 0.020 Uiso 1 1 calc R U . . .
C16 C 0.7916(8) 0.4015(7) 0.5838(6) 0.048(3) Uani 1 1 d . . . . .
H16A H 0.819474 0.394622 0.626382 0.071 Uiso 1 1 calc R U . . .
H16B H 0.742475 0.419378 0.598057 0.071 Uiso 1 1 calc R U . . .
H16C H 0.826671 0.443012 0.569943 0.071 Uiso 1 1 calc R U . . .
C12 C 0.4390(7) -0.0500(6) 0.3771(6) 0.031(2) Uani 1 1 d . . . . .
H12 H 0.395825 -0.047172 0.406026 0.037 Uiso 1 1 calc R U . . .
C40 C 0.5058(5) 0.2149(5) 0.2922(5) 0.0158(18) Uani 1 1 d . . . . .
C25 C 0.4992(7) -0.4666(6) 0.1669(6) 0.035(3) Uani 1 1 d . . . . .
H25A H 0.550921 -0.476767 0.180267 0.053 Uiso 1 1 calc R U . . .
H25B H 0.469458 -0.513164 0.122398 0.053 Uiso 1 1 calc R U . . .
H25C H 0.468023 -0.460239 0.209110 0.053 Uiso 1 1 calc R U . . .
C27 C 0.2868(6) -0.5080(6) 0.0973(6) 0.027(2) Uani 1 1 d . . . . .
H27A H 0.286229 -0.526654 0.042633 0.040 Uiso 1 1 calc R U . . .
H27B H 0.232621 -0.524836 0.108653 0.040 Uiso 1 1 calc R U . . .
H27C H 0.323491 -0.532564 0.118481 0.040 Uiso 1 1 calc R U . . .
C32 C 0.4205(7) 0.1645(6) 0.0308(6) 0.034(3) Uani 1 1 d . . . . .
H32 H 0.395023 0.119033 -0.013464 0.041 Uiso 1 1 calc R U . . .
C38 C 0.5385(6) 0.4273(6) 0.3985(6) 0.028(2) Uani 1 1 d . . . . .
H38A H 0.485532 0.435080 0.411501 0.042 Uiso 1 1 calc R U . . .
H38B H 0.537168 0.408719 0.343691 0.042 Uiso 1 1 calc R U . . .
H38C H 0.578555 0.479513 0.422588 0.042 Uiso 1 1 calc R U . . .
C39 C 0.3541(7) 0.3173(7) 0.4605(6) 0.037(3) Uani 1 1 d . . . . .
H39A H 0.381520 0.372267 0.463499 0.055 Uiso 1 1 calc R U . . .
H39B H 0.370793 0.309639 0.506793 0.055 Uiso 1 1 calc R U . . .
H39C H 0.295957 0.311642 0.454318 0.055 Uiso 1 1 calc R U . . .
C33 C 0.4675(7) 0.2370(7) 0.0250(6) 0.032(2) Uani 1 1 d . . . . .
H33 H 0.473879 0.239944 -0.022923 0.039 Uiso 1 1 calc R U . . .
C34 C 0.5041(6) 0.3035(7) 0.0907(6) 0.035(3) Uani 1 1 d . . . . .
H34 H 0.534085 0.352796 0.087686 0.042 Uiso 1 1 calc R U . . .
C23 C 0.6325(7) -0.3443(7) 0.3202(6) 0.038(3) Uani 1 1 d . . . . .
H23A H 0.580224 -0.374408 0.325530 0.057 Uiso 1 1 calc R U . . .
H23B H 0.671314 -0.333135 0.364194 0.057 Uiso 1 1 calc R U . . .
H23C H 0.651104 -0.377397 0.274536 0.057 Uiso 1 1 calc R U . . .
C26 C 0.5858(6) -0.3873(6) 0.0679(6) 0.029(2) Uani 1 1 d . . . . .
H26A H 0.598596 -0.339186 0.053461 0.044 Uiso 1 1 calc R U . . .
H26B H 0.558340 -0.435681 0.023784 0.044 Uiso 1 1 calc R U . . .
H26C H 0.635502 -0.396934 0.086972 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3201(6) -0.1131(6) 0.0410(6) 0.030(2) Uani 1 1 d . . . . .
H30 H 0.296953 -0.084163 0.015533 0.036 Uiso 1 1 calc R U . . .
C28 C 0.3315(6) -0.3603(6) 0.2473(6) 0.031(2) Uani 1 1 d . . . . .
H28A H 0.350999 -0.401576 0.261432 0.046 Uiso 1 1 calc R U . . .
H28B H 0.278876 -0.356647 0.263651 0.046 Uiso 1 1 calc R U . . .
H28C H 0.369455 -0.306647 0.271535 0.046 Uiso 1 1 calc R U . . .
C31 C 0.2204(7) 0.0249(6) 0.1753(6) 0.035(3) Uani 1 1 d . . . . .
H31A H 0.197076 0.018870 0.219095 0.052 Uiso 1 1 calc R U . . .
H31B H 0.272714 0.064260 0.192063 0.052 Uiso 1 1 calc R U . . .
H31C H 0.227165 -0.028554 0.141670 0.052 Uiso 1 1 calc R U . . .
C21 C 0.5685(7) 0.0120(7) 0.3511(6) 0.038(3) Uani 1 1 d . . . . .
H21 H 0.612886 0.057715 0.362259 0.045 Uiso 1 1 calc R U . . .
C29 C 0.0599(7) -0.2506(9) 0.1142(7) 0.054(3) Uani 1 1 d . . . . .
H29A H 0.029174 -0.219073 0.150266 0.081 Uiso 1 1 calc R U . . .
H29B H 0.023655 -0.300618 0.077894 0.081 Uiso 1 1 calc R U . . .
H29C H 0.086197 -0.217017 0.087357 0.081 Uiso 1 1 calc R U . . .
C36 C 0.7012(8) 0.2183(7) 0.5317(7) 0.046(3) Uani 1 1 d . . . . .
H36A H 0.684339 0.165478 0.489087 0.070 Uiso 1 1 calc R U . . .
H36B H 0.653650 0.236740 0.550292 0.070 Uiso 1 1 calc R U . . .
H36C H 0.733305 0.211593 0.572064 0.070 Uiso 1 1 calc R U . . .
C37 C 0.5647(6) 0.3825(6) 0.5395(5) 0.032(2) Uani 1 1 d . . . . .
H37A H 0.605489 0.433921 0.564796 0.048 Uiso 1 1 calc R U . . .
H37B H 0.576267 0.340222 0.557320 0.048 Uiso 1 1 calc R U . . .
H37C H 0.511641 0.391528 0.550783 0.048 Uiso 1 1 calc R U . . .
C35 C 0.4116(6) 0.1602(6) 0.1025(6) 0.029(2) Uani 1 1 d . . . . .
H35 H 0.378457 0.112493 0.105688 0.035 Uiso 1 1 calc R U . . .
C22 C 0.5844(6) -0.1840(6) 0.4064(5) 0.032(2) Uani 1 1 d . . . . .
H22A H 0.576838 -0.130834 0.407046 0.048 Uiso 1 1 calc R U . . .
H22B H 0.624029 -0.175063 0.449089 0.048 Uiso 1 1 calc R U . . .
H22C H 0.533159 -0.217369 0.410158 0.048 Uiso 1 1 calc R U . . .
C24 C 0.8409(8) -0.3508(8) 0.3002(8) 0.053(3) Uani 1 1 d . . . . .
H24A H 0.848779 -0.361209 0.247641 0.080 Uiso 1 1 calc R U . . .
H24B H 0.786032 -0.378289 0.302117 0.080 Uiso 1 1 calc R U . . .
H24C H 0.879190 -0.372295 0.323146 0.080 Uiso 1 1 calc R U . . .
C41 C 0.5692(6) 0.1192(6) 0.1917(5) 0.024(2) Uani 1 1 d . . . . .
H41 H 0.517280 0.095836 0.163259 0.029 Uiso 1 1 calc R U . . .
C42 C 0.7224(6) 0.1827(6) 0.2720(5) 0.025(2) Uani 1 1 d . . . . .
H42 H 0.775059 0.204620 0.298890 0.031 Uiso 1 1 calc R U . . .
C43 C 0.4010(6) -0.0832(6) 0.0768(5) 0.029(2) Uani 1 1 d . . . . .
H43 H 0.431950 -0.033183 0.076032 0.034 Uiso 1 1 calc R U . . .
C44 C 0.3269(6) 0.1330(6) 0.3826(5) 0.027(2) Uani 1 1 d . . . . .
H44A H 0.298554 0.095391 0.332942 0.041 Uiso 1 1 calc R U . . .
H44B H 0.288152 0.143574 0.418530 0.041 Uiso 1 1 calc R U . . .
H44C H 0.366159 0.108050 0.399782 0.041 Uiso 1 1 calc R U . . .
C45 C 0.5049(7) 0.0180(6) 0.3966(5) 0.033(2) Uani 1 1 d . . . . .
H45 H 0.507156 0.066734 0.438866 0.039 Uiso 1 1 calc R U . . .
C46 C 0.2795(7) 0.3847(7) 0.3247(7) 0.043(3) Uani 1 1 d . . . . .
H46A H 0.269420 0.372781 0.370072 0.064 Uiso 1 1 calc R U . . .
H46B H 0.234710 0.404010 0.308764 0.064 Uiso 1 1 calc R U . . .
H46C H 0.329285 0.427309 0.335792 0.064 Uiso 1 1 calc R U . . .
C47 C 0.2680(7) -0.4566(7) -0.0878(6) 0.041(3) Uani 1 1 d . . . . .
H47A H 0.247770 -0.486720 -0.141385 0.062 Uiso 1 1 calc R U . . .
H47B H 0.290805 -0.492047 -0.067532 0.062 Uiso 1 1 calc R U . . .
H47C H 0.309576 -0.407470 -0.081603 0.062 Uiso 1 1 calc R U . . .
C48 C 0.6323(7) 0.0864(6) 0.1621(5) 0.030(2) Uani 1 1 d . . . . .
H48 H 0.622476 0.042485 0.114486 0.036 Uiso 1 1 calc R U . . .
C49 C 0.7105(7) -0.1537(7) 0.1369(6) 0.039(3) Uani 1 1 d . . . . .
H49A H 0.711560 -0.094942 0.158923 0.059 Uiso 1 1 calc R U . . .
H49B H 0.657739 -0.185954 0.138637 0.059 Uiso 1 1 calc R U . . .
H49C H 0.720444 -0.168126 0.084395 0.059 Uiso 1 1 calc R U . . .
C50 C 0.7108(6) 0.1177(6) 0.2018(6) 0.029(2) Uani 1 1 d . . . . .
H50 H 0.754226 0.095663 0.181811 0.034 Uiso 1 1 calc R U . . .
C51 C -0.0415(7) 0.1657(9) 0.2635(7) 0.052(3) Uani 1 1 d . . . . .
H51A H -0.055304 0.114926 0.218607 0.078 Uiso 1 1 calc R U . . .
H51B H -0.055144 0.210649 0.250977 0.078 Uiso 1 1 calc R U . . .
H51C H -0.071823 0.157897 0.303258 0.078 Uiso 1 1 calc R U . . .
C52 C 0.8049(7) -0.2851(7) 0.1365(6) 0.039(3) Uani 1 1 d . . . . .
H52A H 0.765617 -0.326138 0.147354 0.059 Uiso 1 1 calc R U . . .
H52B H 0.859276 -0.288725 0.151024 0.059 Uiso 1 1 calc R U . . .
H52C H 0.796847 -0.295647 0.082498 0.059 Uiso 1 1 calc R U . . .
C53 C 0.0460(6) -0.0063(7) 0.1016(7) 0.042(3) Uani 1 1 d . . . . .
H53A H 0.008206 0.014101 0.076838 0.062 Uiso 1 1 calc R U . . .
H53B H 0.028319 -0.007842 0.148932 0.062 Uiso 1 1 calc R U . . .
H53C H 0.047862 -0.061856 0.068443 0.062 Uiso 1 1 calc R U . . .
C54 C 0.7837(7) 0.0401(7) 0.3431(7) 0.046(3) Uani 1 1 d . . . . .
H54A H 0.731475 0.016460 0.311145 0.070 Uiso 1 1 calc R U . . .
H54B H 0.826215 0.043606 0.311557 0.070 Uiso 1 1 calc R U . . .
H54C H 0.784468 0.095247 0.378917 0.070 Uiso 1 1 calc R U . . .
C55 C 0.1243(8) 0.2611(9) 0.0404(7) 0.052(3) Uani 1 1 d . . . . .
H55A H 0.088669 0.278531 0.010527 0.077 Uiso 1 1 calc R U . . .
H55B H 0.129070 0.205344 0.010873 0.077 Uiso 1 1 calc R U . . .
H55C H 0.177414 0.298988 0.053682 0.077 Uiso 1 1 calc R U . . .
C56 C 0.8889(7) -0.1005(8) 0.1973(7) 0.046(3) Uani 1 1 d . . . . .
H56A H 0.902215 -0.109767 0.146286 0.069 Uiso 1 1 calc R U . . .
H56B H 0.932467 -0.108322 0.227431 0.069 Uiso 1 1 calc R U . . .
H56C H 0.882129 -0.044297 0.220677 0.069 Uiso 1 1 calc R U . . .
C57 C 0.1838(8) 0.0570(8) 0.0279(6) 0.043(3) Uani 1 1 d . . . . .
H57A H 0.188365 0.000677 0.000265 0.065 Uiso 1 1 calc R U . . .
H57B H 0.236099 0.095215 0.036156 0.065 Uiso 1 1 calc R U . . .
H57C H 0.144504 0.071144 -0.001481 0.065 Uiso 1 1 calc R U . . .
C58 C 0.8643(8) 0.2710(9) 0.4769(8) 0.059(4) Uani 1 1 d . . . . .
H58A H 0.893449 0.270218 0.522002 0.089 Uiso 1 1 calc R U . . .
H58B H 0.896457 0.312147 0.460547 0.089 Uiso 1 1 calc R U . . .
H58C H 0.854336 0.216648 0.436550 0.089 Uiso 1 1 calc R U . . .
C59 C 0.0881(7) -0.3651(9) 0.1980(8) 0.056(4) Uani 1 1 d . . . . .
H59A H 0.045947 -0.347489 0.227739 0.085 Uiso 1 1 calc R U . . .
H59B H 0.127857 -0.377074 0.228819 0.085 Uiso 1 1 calc R U . . .
H59C H 0.064356 -0.414790 0.153651 0.085 Uiso 1 1 calc R U . . .
C60 C 0.3150(7) 0.3243(8) 0.1656(7) 0.046(3) Uani 1 1 d . . . . .
H60A H 0.368216 0.362130 0.179782 0.070 Uiso 1 1 calc R U . . .
H60B H 0.274831 0.353000 0.156430 0.070 Uiso 1 1 calc R U . . .
H60C H 0.314864 0.277145 0.119746 0.070 Uiso 1 1 calc R U . . .
C61 C 0.0908(8) 0.1095(8) 0.3333(7) 0.053(3) Uani 1 1 d . . . . .
H61A H 0.059038 0.108598 0.374027 0.079 Uiso 1 1 calc R U . . .
H61B H 0.147992 0.121571 0.352135 0.079 Uiso 1 1 calc R U . . .
H61C H 0.075502 0.055769 0.291810 0.079 Uiso 1 1 calc R U . . .
C62 C 0.0831(8) 0.3735(7) 0.1884(7) 0.052(3) Uani 1 1 d . . . . .
H62A H 0.138026 0.407059 0.197329 0.077 Uiso 1 1 calc R U . . .
H62B H 0.064824 0.376913 0.236743 0.077 Uiso 1 1 calc R U . . .
H62C H 0.047585 0.393919 0.161358 0.077 Uiso 1 1 calc R U . . .
C63 C 0.9643(7) -0.1921(8) 0.3425(8) 0.054(3) Uani 1 1 d . . . . .
H63A H 1.001647 -0.213333 0.366854 0.080 Uiso 1 1 calc R U . . .
H63B H 0.976895 -0.131936 0.365950 0.080 Uiso 1 1 calc R U . . .
H63C H 0.969426 -0.208660 0.288798 0.080 Uiso 1 1 calc R U . . .
C64 C 0.8555(8) -0.2168(9) 0.4583(7) 0.056(3) Uani 1 1 d . . . . .
H64A H 0.901556 -0.232111 0.477581 0.083 Uiso 1 1 calc R U . . .
H64B H 0.805670 -0.250280 0.464443 0.083 Uiso 1 1 calc R U . . .
H64C H 0.858309 -0.158489 0.486310 0.083 Uiso 1 1 calc R U . . .
C65 C -0.0292(7) 0.2026(8) 0.0953(8) 0.052(3) Uani 1 1 d . . . . .
H65A H -0.050795 0.217427 0.054805 0.077 Uiso 1 1 calc R U . . .
H65B H -0.060561 0.216763 0.137212 0.077 Uiso 1 1 calc R U . . .
H65C H -0.032305 0.143307 0.076273 0.077 Uiso 1 1 calc R U . . .
C66 C 0.1912(8) -0.1848(8) 0.2521(8) 0.057(4) Uani 1 1 d . . . . .
H66A H 0.213499 -0.139718 0.235761 0.085 Uiso 1 1 calc R U . . .
H66B H 0.234583 -0.197470 0.278141 0.085 Uiso 1 1 calc R U . . .
H66C H 0.152226 -0.168258 0.286529 0.085 Uiso 1 1 calc R U . . .
C67 C 0.1109(7) -0.5216(7) -0.0324(7) 0.051(3) Uani 1 1 d . . . . .
H67A H 0.066399 -0.506029 -0.005258 0.077 Uiso 1 1 calc R U . . .
H67B H 0.140438 -0.548280 -0.006784 0.077 Uiso 1 1 calc R U . . .
H67C H 0.089680 -0.559769 -0.084057 0.077 Uiso 1 1 calc R U . . .
C68 C 0.7487(8) -0.0032(7) 0.4861(7) 0.052(3) Uani 1 1 d . . . . .
H68A H 0.768823 0.055164 0.517639 0.079 Uiso 1 1 calc R U . . .
H68B H 0.759903 -0.036932 0.514407 0.079 Uiso 1 1 calc R U . . .
H68C H 0.690643 -0.014718 0.471362 0.079 Uiso 1 1 calc R U . . .
C69 C 0.9149(7) 0.0072(8) 0.4336(8) 0.053(3) Uani 1 1 d . . . . .
H69A H 0.945100 -0.000675 0.390684 0.080 Uiso 1 1 calc R U . . .
H69B H 0.929235 -0.025135 0.462276 0.080 Uiso 1 1 calc R U . . .
H69C H 0.927971 0.065564 0.466191 0.080 Uiso 1 1 calc R U . . .
C70 C 0.1231(9) -0.3819(9) -0.0937(8) 0.068(5) Uani 1 1 d . . . . .
H70A H 0.158308 -0.333955 -0.098481 0.102 Uiso 1 1 calc R U . . .
H70B H 0.077587 -0.365401 -0.068797 0.102 Uiso 1 1 calc R U . . .
H70C H 0.103337 -0.424325 -0.143803 0.102 Uiso 1 1 calc R U . . .
C71 C 0.7821(10) 0.5258(7) 0.4400(8) 0.066(4) Uani 1 1 d . . . . .
H71A H 0.822397 0.566487 0.429695 0.099 Uiso 1 1 calc R U . . .
H71B H 0.798274 0.525279 0.489701 0.099 Uiso 1 1 calc R U . . .
H71C H 0.730062 0.540383 0.439261 0.099 Uiso 1 1 calc R U . . .
C72 C 0.0911(9) 0.2957(8) 0.3822(7) 0.060(4) Uani 1 1 d . . . . .
H72A H 0.086453 0.339657 0.363951 0.090 Uiso 1 1 calc R U . . .
H72B H 0.145198 0.307681 0.408801 0.090 Uiso 1 1 calc R U . . .
H72C H 0.051565 0.292132 0.416562 0.090 Uiso 1 1 calc R U . . .
C73 C 0.7262(12) 0.4148(10) 0.2717(8) 0.105(8) Uani 1 1 d . . . . .
H73A H 0.742467 0.468634 0.267441 0.157 Uiso 1 1 calc R U . . .
H73B H 0.667578 0.399384 0.268204 0.157 Uiso 1 1 calc R U . . .
H73C H 0.743888 0.373508 0.230740 0.157 Uiso 1 1 calc R U . . .
C74 C 0.8782(11) 0.4054(13) 0.3536(16) 0.135(10) Uani 1 1 d . . . . .
H74A H 0.875621 0.352290 0.313433 0.203 Uiso 1 1 calc R U . . .
H74B H 0.904319 0.406501 0.400914 0.203 Uiso 1 1 calc R U . . .
H74C H 0.909024 0.449760 0.340436 0.203 Uiso 1 1 calc R U . . .
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
C10 K1 C9 22.9(2) . . ?
C15 K1 C9 106.8(2) . . ?
C15 K1 C10 84.2(2) . . ?
C7 K1 C9 56.6(2) . . ?
C7 K1 C10 66.1(2) . . ?
C7 K1 C15 105.5(2) . . ?
C7 K1 C18 123.2(2) . . ?
C7 K1 C11 71.4(2) . . ?
C7 K1 C12 95.4(3) . . ?
C7 K1 C21 90.1(3) . . ?
C7 K1 C41 81.3(2) . . ?
C7 K1 C43 24.8(2) . . ?
C18 K1 C9 151.4(2) . . ?
C18 K1 C10 128.6(2) . . ?
C18 K1 C15 44.6(2) . . ?
C11 K1 C9 23.3(2) . . ?
C11 K1 C10 41.3(2) . . ?
C11 K1 C15 123.2(2) . . ?
C11 K1 C18 160.7(2) . . ?
C12 K1 C9 42.2(2) . . ?
C12 K1 C10 49.8(3) . . ?
C12 K1 C15 114.7(3) . . ?
C12 K1 C18 138.2(2) . . ?
C12 K1 C11 24.2(2) . . ?
C12 K1 C21 44.3(3) . . ?
C12 K1 C41 123.5(3) . . ?
C12 K1 C43 119.0(3) . . ?
C40 K1 C9 128.2(2) . . ?
C40 K1 C10 105.4(2) . . ?
C40 K1 C15 25.7(2) . . ?
C40 K1 C7 127.4(2) . . ?
C40 K1 C18 24.9(2) . . ?
C40 K1 C11 137.0(3) . . ?
C40 K1 C12 118.6(3) . . ?
C40 K1 C21 88.9(3) . . ?
C40 K1 C41 47.0(2) . . ?
C40 K1 C43 114.2(2) . . ?
C40 K1 C45 94.7(3) . . ?
C21 K1 C9 41.9(2) . . ?
C21 K1 C10 24.2(2) . . ?
C21 K1 C15 74.0(2) . . ?
C21 K1 C18 113.8(3) . . ?
C21 K1 C11 49.7(3) . . ?
C21 K1 C41 79.1(3) . . ?
C41 K1 C9 98.1(2) . . ?
C41 K1 C10 79.0(2) . . ?
C41 K1 C15 24.8(2) . . ?
C41 K1 C18 56.5(2) . . ?
C41 K1 C11 120.1(3) . . ?
C43 K1 C9 81.4(2) . . ?
C43 K1 C10 89.0(3) . . ?
C43 K1 C15 99.9(2) . . ?
C43 K1 C18 102.0(2) . . ?
C43 K1 C11 94.7(3) . . ?
C43 K1 C21 112.1(3) . . ?
C43 K1 C41 75.6(3) . . ?
C45 K1 C9 49.9(2) . . ?
C45 K1 C10 43.7(2) . . ?
C45 K1 C15 89.4(3) . . ?
C45 K1 C7 106.2(3) . . ?
C45 K1 C18 117.3(2) . . ?
C45 K1 C11 43.5(3) . . ?
C45 K1 C12 25.5(3) . . ?
C45 K1 C21 25.9(3) . . ?
C45 K1 C41 101.5(3) . . ?
C45 K1 C43 130.8(3) . . ?
C4 Si1 Si3 96.8(3) . . ?
C4 Si1 C28 111.4(4) . . ?
C27 Si1 Si3 111.2(3) . . ?
C27 Si1 C4 115.1(4) . . ?
C27 Si1 C28 107.2(5) . . ?
C28 Si1 Si3 115.2(3) . . ?
C13 Si12 K1 68.5(3) . . ?
C13 Si12 C44 108.8(4) . . ?
C17 Si12 K1 79.7(3) . . ?
C17 Si12 C13 95.0(4) . . ?
C17 Si12 C39 118.9(4) . . ?
C17 Si12 C44 116.0(4) . . ?
C39 Si12 K1 159.5(4) . . ?
C39 Si12 C13 114.9(4) . . ?
C39 Si12 C44 103.2(5) . . ?
C44 Si12 K1 58.1(3) . . ?
C3 Si2 C4 94.4(4) . . ?
C3 Si2 C25 118.3(4) . . ?
C3 Si2 C26 116.6(4) . . ?
C25 Si2 C4 113.0(4) . . ?
C25 Si2 C26 103.8(5) . . ?
C26 Si2 C4 110.9(4) . . ?
C13 Si13 Si16 99.0(3) . . ?
C38 Si13 Si16 112.8(3) . . ?
C38 Si13 C13 110.8(4) . . ?
C38 Si13 C37 108.8(5) . . ?
C37 Si13 Si16 112.6(3) . . ?
C37 Si13 C13 112.7(4) . . ?
Si1 Si3 Si8 114.30(14) . . ?
Si1 Si3 Si10 105.77(14) . . ?
Si8 Si3 Si10 114.33(14) . . ?
C6 Si3 Si1 105.5(3) . . ?
C6 Si3 Si8 108.6(3) . . ?
C6 Si3 Si10 107.9(3) . . ?
C3 Si4 Si5 117.7(3) . . ?
C3 Si4 C23 108.2(4) . . ?
C3 Si4 C22 113.0(4) . . ?
C23 Si4 Si5 103.2(4) . . ?
C23 Si4 C22 104.1(5) . . ?
C22 Si4 Si5 109.3(3) . . ?
Si6 Si5 Si4 115.37(14) . . ?
Si6 Si5 Si7 104.90(14) . . ?
Si7 Si5 Si4 112.37(14) . . ?
Si9 Si5 Si4 112.77(14) . . ?
Si9 Si5 Si6 106.93(15) . . ?
Si9 Si5 Si7 103.51(14) . . ?
Si17 Si14 Si15 111.55(13) . . ?
Si17 Si14 Si18 108.12(14) . . ?
Si17 Si14 Si20 106.04(14) . . ?
Si18 Si14 Si15 109.34(14) . . ?
Si20 Si14 Si15 115.85(14) . . ?
Si20 Si14 Si18 105.53(14) . . ?
C17 Si15 Si14 119.9(3) . . ?
C17 Si15 C46 109.4(4) . . ?
C17 Si15 C60 115.0(4) . . ?
C46 Si15 Si14 104.8(4) . . ?
C46 Si15 C60 102.7(6) . . ?
C60 Si15 Si14 103.2(4) . . ?
Si13 Si16 Si19 109.98(14) . . ?
Si13 Si16 Si22 113.21(15) . . ?
Si22 Si16 Si19 108.21(15) . . ?
C14 Si16 Si13 103.8(3) . . ?
C14 Si16 Si19 115.0(3) . . ?
C14 Si16 Si22 106.7(3) . . ?
C31 Si17 Si14 107.1(3) . . ?
C53 Si17 Si14 112.4(4) . . ?
C53 Si17 C31 107.7(5) . . ?
C57 Si17 Si14 112.7(4) . . ?
C57 Si17 C31 109.6(5) . . ?
C57 Si17 C53 107.1(5) . . ?
C54 Si6 Si5 109.9(4) . . ?
C54 Si6 C69 103.9(6) . . ?
C68 Si6 Si5 113.9(4) . . ?
C68 Si6 C54 110.2(6) . . ?
C68 Si6 C69 105.5(6) . . ?
C69 Si6 Si5 112.8(4) . . ?
C55 Si18 Si14 113.6(4) . . ?
C55 Si18 C62 107.1(6) . . ?
C55 Si18 C65 104.4(6) . . ?
C62 Si18 Si14 110.6(4) . . ?
C62 Si18 C65 108.4(6) . . ?
C65 Si18 Si14 112.4(4) . . ?
C16 Si19 Si16 108.6(4) . . ?
C36 Si19 Si16 111.4(4) . . ?
C36 Si19 C16 107.6(5) . . ?
C58 Si19 Si16 113.8(4) . . ?
C58 Si19 C16 105.4(6) . . ?
C58 Si19 C36 109.6(6) . . ?
C24 Si7 Si5 115.3(4) . . ?
C24 Si7 C64 108.2(6) . . ?
C63 Si7 Si5 112.9(4) . . ?
C63 Si7 C24 104.0(6) . . ?
C63 Si7 C64 107.6(6) . . ?
C64 Si7 Si5 108.6(4) . . ?
C29 Si8 Si3 112.0(4) . . ?
C29 Si8 C66 108.1(6) . . ?
C59 Si8 Si3 108.5(4) . . ?
C59 Si8 C29 109.1(6) . . ?
C59 Si8 C66 110.0(7) . . ?
C66 Si8 Si3 109.2(4) . . ?
C51 Si20 Si14 112.5(4) . . ?
C51 Si20 C72 105.2(6) . . ?
C61 Si20 Si14 111.5(4) . . ?
C61 Si20 C51 107.0(6) . . ?
C61 Si20 C72 108.9(6) . . ?
C72 Si20 Si14 111.4(4) . . ?
C49 Si9 Si5 113.4(4) . . ?
C49 Si9 C52 109.0(5) . . ?
C49 Si9 C56 106.0(5) . . ?
C52 Si9 Si5 108.7(4) . . ?
C56 Si9 Si5 112.3(4) . . ?
C56 Si9 C52 107.2(5) . . ?
C8 K2 C15 152.8(2) 2_655 . ?
C8 K2 C33 94.1(3) 2_655 . ?
C8 K2 C43 42.3(3) 2_655 2_655 ?
C8 K2 C50 106.4(3) 2_655 . ?
C20 K2 C15 65.1(2) . . ?
C20 K2 C8 135.1(3) . 2_655 ?
C20 K2 C33 43.0(2) . . ?
C20 K2 C43 109.9(3) . 2_655 ?
C20 K2 C50 114.6(3) . . ?
C33 K2 C15 97.8(2) . . ?
C33 K2 C43 69.2(3) . 2_655 ?
C34 K2 C15 90.8(2) . . ?
C34 K2 C8 109.1(3) . 2_655 ?
C34 K2 C20 26.2(3) . . ?
C34 K2 C33 23.9(3) . . ?
C34 K2 C41 97.0(3) . . ?
C34 K2 C43 92.4(3) . 2_655 ?
C34 K2 C48 121.0(3) . . ?
C34 K2 C50 139.3(3) . . ?
C30 K2 C15 128.7(2) 2_655 . ?
C30 K2 C8 26.3(3) 2_655 2_655 ?
C30 K2 C20 133.2(3) 2_655 . ?
C30 K2 C33 91.2(3) 2_655 . ?
C30 K2 C34 113.0(3) 2_655 . ?
C30 K2 C41 105.4(3) 2_655 . ?
C30 K2 C43 23.6(3) 2_655 2_655 ?
C30 K2 C48 86.3(3) 2_655 . ?
C30 K2 C50 91.0(3) 2_655 . ?
C41 K2 C15 23.9(2) . . ?
C41 K2 C8 131.1(3) . 2_655 ?
C41 K2 C20 75.5(3) . . ?
C41 K2 C33 94.2(3) . . ?
C41 K2 C43 97.8(3) . 2_655 ?
C41 K2 C50 43.3(2) . . ?
C43 K2 C15 121.3(2) 2_655 . ?
C48 K2 C15 43.7(2) . . ?
C48 K2 C8 109.2(3) . 2_655 ?
C48 K2 C20 101.3(3) . . ?
C48 K2 C33 112.2(3) . . ?
C48 K2 C41 25.8(2) . . ?
C48 K2 C43 87.1(3) . 2_655 ?
C48 K2 C50 24.4(3) . . ?
C50 K2 C15 49.5(2) . . ?
C50 K2 C33 136.1(3) . . ?
C50 K2 C43 100.7(2) . 2_655 ?
C47 Si10 Si3 108.6(4) . . ?
C47 Si10 C67 108.6(5) . . ?
C47 Si10 C70 106.7(6) . . ?
C67 Si10 Si3 111.8(4) . . ?
C70 Si10 Si3 113.9(4) . . ?
C70 Si10 C67 107.0(7) . . ?
C71 Si22 Si16 110.8(4) . . ?
C73 Si22 Si16 107.6(5) . . ?
C73 Si22 C71 110.1(8) . . ?
C74 Si22 Si16 113.4(6) . . ?
C74 Si22 C71 107.7(9) . . ?
C74 Si22 C73 107.0(11) . . ?
C15 C14 Si16 124.5(6) . . ?
C42 C14 Si16 116.4(7) . . ?
C42 C14 C15 118.4(8) . . ?
C1 C5 C6 123.7(7) . . ?
C7 C5 C6 114.1(8) . . ?
C7 C5 C1 122.1(8) . . ?
C10 C9 K1 73.5(5) . . ?
C10 C9 C2 123.7(8) . . ?
C10 C9 C11 117.6(8) . . ?
C2 C9 K1 128.7(5) . . ?
C11 C9 K1 71.4(5) . . ?
C11 C9 C2 118.5(8) . . ?
C20 C19 C18 121.4(8) . . ?
C20 C19 C35 116.9(9) . . ?
C35 C19 C18 121.5(8) . . ?
C5 C6 Si3 121.1(6) . . ?
C8 C6 Si3 117.6(7) . . ?
C8 C6 C5 120.9(8) . . ?
K1 C10 H10 117.8 . . ?
C9 C10 K1 83.5(5) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C21 121.2(9) . . ?
C21 C10 K1 69.8(6) . . ?
C21 C10 H10 119.4 . . ?
C5 C1 C2 124.8(8) . . ?
C5 C1 C4 122.3(7) . . ?
C2 C1 C4 112.8(7) . . ?
Si12 C13 K1 81.2(3) . . ?
Si13 C13 K1 162.6(4) . . ?
Si13 C13 Si12 115.3(4) . . ?
C40 C13 K1 60.9(4) . . ?
C40 C13 Si12 102.1(5) . . ?
C40 C13 Si13 107.8(6) . . ?
K1 C15 K2 126.0(3) . . ?
C14 C15 K1 133.6(5) . . ?
C14 C15 K2 91.0(5) . . ?
C14 C15 C40 123.8(8) . . ?
C40 C15 K1 66.0(4) . . ?
C40 C15 K2 118.8(5) . . ?
C41 C15 K1 70.8(5) . . ?
C41 C15 K2 61.6(5) . . ?
C41 C15 C14 115.4(8) . . ?
C41 C15 C40 120.6(8) . . ?
Si12 C17 H17 93.0 . . ?
Si15 C17 Si12 125.6(5) . . ?
Si15 C17 H17 93.0 . . ?
C18 C17 Si12 104.5(6) . . ?
C18 C17 Si15 129.1(6) . . ?
C18 C17 H17 93.0 . . ?
C1 C2 C9 119.2(7) . . ?
C3 C2 C9 119.7(8) . . ?
C3 C2 C1 120.0(8) . . ?
K1 C7 H7 77.5 . . ?
C5 C7 K1 113.6(6) . . ?
C5 C7 H7 118.0 . . ?
C43 C7 K1 78.7(5) . . ?
C43 C7 C5 123.9(9) . . ?
C43 C7 H7 118.0 . . ?
Si4 C3 Si2 125.4(5) . . ?
C2 C3 Si2 105.4(6) . . ?
C2 C3 Si4 128.9(7) . . ?
C19 C18 K1 114.1(5) . . ?
C17 C18 K1 99.1(5) . . ?
C17 C18 C19 119.0(8) . . ?
C40 C18 K1 66.2(4) . . ?
C40 C18 C19 119.6(8) . . ?
C40 C18 C17 120.3(7) . . ?
K1 C11 H11 115.0 . . ?
C9 C11 K1 85.3(6) . . ?
C9 C11 H11 118.9 . . ?
C12 C11 K1 70.9(6) . . ?
C12 C11 C9 122.1(10) . . ?
C12 C11 H11 118.9 . . ?
K2 C8 H8 97.3 2_655 . ?
C6 C8 K2 101.0(6) . 2_655 ?
C6 C8 H8 119.1 . . ?
C6 C8 C30 121.8(9) . . ?
C30 C8 K2 71.7(5) . 2_655 ?
C30 C8 H8 119.1 . . ?
K2 C20 H20 98.2 . . ?
C19 C20 K2 98.4(6) . . ?
C19 C20 H20 118.7 . . ?
C34 C20 K2 73.6(5) . . ?
C34 C20 C19 122.5(9) . . ?
C34 C20 H20 118.7 . . ?
Si1 C4 Si2 117.3(4) . . ?
Si1 C4 H4 109.6 . . ?
Si2 C4 H4 109.6 . . ?
C1 C4 Si1 107.7(6) . . ?
C1 C4 Si2 102.6(6) . . ?
C1 C4 H4 109.6 . . ?
Si19 C16 H16A 109.5 . . ?
Si19 C16 H16B 109.5 . . ?
Si19 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
K1 C12 H12 111.1 . . ?
C11 C12 K1 84.8(6) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C45 120.3(10) . . ?
C45 C12 K1 74.5(6) . . ?
C45 C12 H12 119.9 . . ?
C13 C40 K1 92.9(5) . . ?
C15 C40 K1 88.3(5) . . ?
C15 C40 C13 121.5(7) . . ?
C18 C40 K1 88.8(5) . . ?
C18 C40 C13 113.6(7) . . ?
C18 C40 C15 124.8(7) . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C32 H32 119.9 . . ?
C35 C32 H32 119.9 . . ?
C35 C32 C33 120.1(9) . . ?
Si13 C38 H38A 109.5 . . ?
Si13 C38 H38B 109.5 . . ?
Si13 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si12 C39 H39A 109.5 . . ?
Si12 C39 H39B 109.5 . . ?
Si12 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
K2 C33 H33 109.1 . . ?
C32 C33 K2 97.3(6) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 K2 62.7(6) . . ?
C34 C33 C32 119.2(9) . . ?
C34 C33 H33 120.4 . . ?
K2 C34 H34 96.4 . . ?
C20 C34 K2 80.2(6) . . ?
C20 C34 H34 120.1 . . ?
C33 C34 K2 93.4(6) . . ?
C33 C34 C20 119.8(9) . . ?
C33 C34 H34 120.1 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
K2 C30 H30 90.6 2_655 . ?
C8 C30 K2 82.0(6) . 2_655 ?
C8 C30 H30 120.9 . . ?
C8 C30 C43 118.3(9) . . ?
C43 C30 K2 97.3(6) . 2_655 ?
C43 C30 H30 120.9 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si17 C31 H31A 109.5 . . ?
Si17 C31 H31B 109.5 . . ?
Si17 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
K1 C21 H21 110.8 . . ?
C10 C21 K1 86.0(6) . . ?
C10 C21 H21 119.9 . . ?
C10 C21 C45 120.2(10) . . ?
C45 C21 K1 73.5(6) . . ?
C45 C21 H21 119.9 . . ?
Si8 C29 H29A 109.5 . . ?
Si8 C29 H29B 109.5 . . ?
Si8 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si19 C36 H36A 109.5 . . ?
Si19 C36 H36B 109.5 . . ?
Si19 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si13 C37 H37A 109.5 . . ?
Si13 C37 H37B 109.5 . . ?
Si13 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C19 C35 H35 119.4 . . ?
C32 C35 C19 121.3(9) . . ?
C32 C35 H35 119.4 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si7 C24 H24A 109.5 . . ?
Si7 C24 H24B 109.5 . . ?
Si7 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
K1 C41 H41 57.2 . . ?
K2 C41 K1 153.6(3) . . ?
K2 C41 H41 101.4 . . ?
C15 C41 K1 84.4(5) . . ?
C15 C41 K2 94.5(5) . . ?
C15 C41 H41 117.9 . . ?
C48 C41 K1 127.2(7) . . ?
C48 C41 K2 74.7(6) . . ?
C48 C41 C15 124.2(9) . . ?
C48 C41 H41 117.9 . . ?
C14 C42 H42 118.2 . . ?
C50 C42 C14 123.6(9) . . ?
C50 C42 H42 118.2 . . ?
K1 C43 K2 169.4(4) . 2_655 ?
K1 C43 H43 80.4 . . ?
K2 C43 H43 109.6 2_655 . ?
C7 C43 K1 76.5(6) . . ?
C7 C43 K2 100.6(6) . 2_655 ?
C7 C43 C30 120.9(9) . . ?
C7 C43 H43 119.5 . . ?
C30 C43 K1 113.4(6) . . ?
C30 C43 K2 59.1(5) . 2_655 ?
C30 C43 H43 119.5 . . ?
Si12 C44 H44A 109.5 . . ?
Si12 C44 H44B 109.5 . . ?
Si12 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
K1 C45 H45 109.1 . . ?
C12 C45 K1 80.1(6) . . ?
C12 C45 C21 118.4(9) . . ?
C12 C45 H45 120.8 . . ?
C21 C45 K1 80.6(6) . . ?
C21 C45 H45 120.8 . . ?
Si15 C46 H46A 109.5 . . ?
Si15 C46 H46B 109.5 . . ?
Si15 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si10 C47 H47A 109.5 . . ?
Si10 C47 H47B 109.5 . . ?
Si10 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
K2 C48 H48 99.0 . . ?
C41 C48 K2 79.4(6) . . ?
C41 C48 H48 119.6 . . ?
C41 C48 C50 120.8(9) . . ?
C50 C48 K2 91.7(6) . . ?
C50 C48 H48 119.6 . . ?
Si9 C49 H49A 109.5 . . ?
Si9 C49 H49B 109.5 . . ?
Si9 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
K2 C50 H50 112.2 . . ?
C42 C50 K2 92.7(6) . . ?
C42 C50 C48 117.5(8) . . ?
C42 C50 H50 121.2 . . ?
C48 C50 K2 64.0(5) . . ?
C48 C50 H50 121.2 . . ?
Si20 C51 H51A 109.5 . . ?
Si20 C51 H51B 109.5 . . ?
Si20 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si9 C52 H52A 109.5 . . ?
Si9 C52 H52B 109.5 . . ?
Si9 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si17 C53 H53A 109.5 . . ?
Si17 C53 H53B 109.5 . . ?
Si17 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si6 C54 H54A 109.5 . . ?
Si6 C54 H54B 109.5 . . ?
Si6 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si18 C55 H55A 109.5 . . ?
Si18 C55 H55B 109.5 . . ?
Si18 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si9 C56 H56A 109.5 . . ?
Si9 C56 H56B 109.5 . . ?
Si9 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si17 C57 H57A 109.5 . . ?
Si17 C57 H57B 109.5 . . ?
Si17 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si19 C58 H58A 109.5 . . ?
Si19 C58 H58B 109.5 . . ?
Si19 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si8 C59 H59A 109.5 . . ?
Si8 C59 H59B 109.5 . . ?
Si8 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si15 C60 H60A 109.5 . . ?
Si15 C60 H60B 109.5 . . ?
Si15 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si20 C61 H61A 109.5 . . ?
Si20 C61 H61B 109.5 . . ?
Si20 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si18 C62 H62A 109.5 . . ?
Si18 C62 H62B 109.5 . . ?
Si18 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si7 C63 H63A 109.5 . . ?
Si7 C63 H63B 109.5 . . ?
Si7 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si7 C64 H64A 109.5 . . ?
Si7 C64 H64B 109.5 . . ?
Si7 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si18 C65 H65A 109.5 . . ?
Si18 C65 H65B 109.5 . . ?
Si18 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si8 C66 H66A 109.5 . . ?
Si8 C66 H66B 109.5 . . ?
Si8 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si10 C67 H67A 109.5 . . ?
Si10 C67 H67B 109.5 . . ?
Si10 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si6 C68 H68A 109.5 . . ?
Si6 C68 H68B 109.5 . . ?
Si6 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si6 C69 H69A 109.5 . . ?
Si6 C69 H69B 109.5 . . ?
Si6 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si10 C70 H70A 109.5 . . ?
Si10 C70 H70B 109.5 . . ?
Si10 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si22 C71 H71A 109.5 . . ?
Si22 C71 H71B 109.5 . . ?
Si22 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si20 C72 H72A 109.5 . . ?
Si20 C72 H72B 109.5 . . ?
Si20 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si22 C73 H73A 109.5 . . ?
Si22 C73 H73B 109.5 . . ?
Si22 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si22 C74 H74A 109.5 . . ?
Si22 C74 H74B 109.5 . . ?
Si22 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 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
K1 C9 3.496(9) . ?
K1 C10 3.374(10) . ?
K1 C15 3.354(8) . ?
K1 C7 3.137(9) . ?
K1 C18 3.347(8) . ?
K1 C11 3.324(11) . ?
K1 C12 3.154(10) . ?
K1 C40 3.064(8) . ?
K1 C21 3.175(11) . ?
K1 C41 3.182(9) . ?
K1 C43 3.163(9) . ?
K1 C45 3.086(10) . ?
Si1 Si3 2.335(4) . ?
Si1 C4 1.867(9) . ?
Si1 C27 1.864(9) . ?
Si1 C28 1.869(10) . ?
Si12 C13 1.897(9) . ?
Si12 C17 1.854(9) . ?
Si12 C39 1.874(10) . ?
Si12 C44 1.902(10) . ?
Si2 C3 1.859(9) . ?
Si2 C4 1.895(9) . ?
Si2 C25 1.885(10) . ?
Si2 C26 1.887(10) . ?
Si13 Si16 2.332(4) . ?
Si13 C13 1.896(9) . ?
Si13 C38 1.868(9) . ?
Si13 C37 1.878(10) . ?
Si3 Si8 2.340(4) . ?
Si3 Si10 2.348(4) . ?
Si3 C6 1.921(9) . ?
Si4 Si5 2.407(4) . ?
Si4 C3 1.843(9) . ?
Si4 C23 1.900(11) . ?
Si4 C22 1.904(10) . ?
Si5 Si6 2.356(4) . ?
Si5 Si7 2.372(4) . ?
Si5 Si9 2.347(4) . ?
Si14 Si15 2.400(3) . ?
Si14 Si17 2.345(4) . ?
Si14 Si18 2.366(4) . ?
Si14 Si20 2.360(4) . ?
Si15 C17 1.843(8) . ?
Si15 C46 1.878(11) . ?
Si15 C60 1.880(10) . ?
Si16 Si19 2.364(4) . ?
Si16 Si22 2.345(4) . ?
Si16 C14 1.909(9) . ?
Si17 C31 1.894(11) . ?
Si17 C53 1.857(10) . ?
Si17 C57 1.854(10) . ?
Si6 C54 1.884(12) . ?
Si6 C68 1.882(12) . ?
Si6 C69 1.896(11) . ?
Si18 C55 1.859(12) . ?
Si18 C62 1.866(12) . ?
Si18 C65 1.885(11) . ?
Si19 C16 1.882(11) . ?
Si19 C36 1.882(12) . ?
Si19 C58 1.870(13) . ?
Si7 C24 1.865(12) . ?
Si7 C63 1.858(12) . ?
Si7 C64 1.868(12) . ?
Si8 C29 1.867(12) . ?
Si8 C59 1.866(12) . ?
Si8 C66 1.868(12) . ?
Si20 C51 1.879(12) . ?
Si20 C61 1.872(13) . ?
Si20 C72 1.885(12) . ?
Si9 C49 1.863(11) . ?
Si9 C52 1.878(11) . ?
Si9 C56 1.877(11) . ?
K2 C15 3.478(8) . ?
K2 C8 3.113(10) 2_655 ?
K2 C20 3.084(9) . ?
K2 C33 3.372(11) . ?
K2 C34 3.003(10) . ?
K2 C30 2.984(10) 2_655 ?
K2 C41 3.069(9) . ?
K2 C43 3.450(10) 2_655 ?
K2 C48 3.012(10) . ?
K2 C50 3.351(10) . ?
Si10 C47 1.867(11) . ?
Si10 C67 1.887(12) . ?
Si10 C70 1.875(12) . ?
Si22 C71 1.858(12) . ?
Si22 C73 1.852(15) . ?
Si22 C74 1.844(16) . ?
C14 C15 1.436(12) . ?
C14 C42 1.416(12) . ?
C5 C6 1.457(12) . ?
C5 C1 1.425(12) . ?
C5 C7 1.419(11) . ?
C9 C10 1.372(12) . ?
C9 C2 1.505(12) . ?
C9 C11 1.388(13) . ?
C19 C18 1.493(12) . ?
C19 C20 1.386(13) . ?
C19 C35 1.389(13) . ?
C6 C8 1.377(13) . ?
C10 H10 0.9300 . ?
C10 C21 1.386(14) . ?
C1 C2 1.447(12) . ?
C1 C4 1.522(11) . ?
C13 C40 1.548(12) . ?
C15 C40 1.457(11) . ?
C15 C41 1.414(12) . ?
C17 H17 0.9800 . ?
C17 C18 1.440(12) . ?
C2 C3 1.401(12) . ?
C7 H7 0.9300 . ?
C7 C43 1.351(13) . ?
C18 C40 1.412(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.371(14) . ?
C8 H8 0.9300 . ?
C8 C30 1.391(14) . ?
C20 H20 0.9300 . ?
C20 C34 1.384(13) . ?
C4 H4 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C45 1.377(15) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C32 H32 0.9300 . ?
C32 C33 1.397(15) . ?
C32 C35 1.387(14) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C34 1.367(15) . ?
C34 H34 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C43 1.393(14) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C45 1.404(15) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C35 H35 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C41 H41 0.9300 . ?
C41 C48 1.360(13) . ?
C42 H42 0.9300 . ?
C42 C50 1.376(13) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48 0.9300 . ?
C48 C50 1.383(14) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
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
K1 Si12 C13 Si13 174.1(5) . . . . ?
K1 Si12 C13 C40 57.5(4) . . . . ?
K1 Si12 C17 Si15 139.4(5) . . . . ?
K1 Si12 C17 C18 -50.2(5) . . . . ?
K1 C9 C10 C21 61.7(9) . . . . ?
K1 C9 C2 C1 -23.7(11) . . . . ?
K1 C9 C2 C3 168.2(6) . . . . ?
K1 C9 C11 C12 -64.0(9) . . . . ?
K1 C10 C21 C45 68.3(9) . . . . ?
K1 C13 C40 C15 -89.8(7) . . . . ?
K1 C13 C40 C18 90.0(7) . . . . ?
K1 C15 C40 C13 92.4(7) . . . . ?
K1 C15 C40 C18 -87.4(8) . . . . ?
K1 C15 C41 K2 153.5(3) . . . . ?
K1 C15 C41 C48 -131.9(10) . . . . ?
K1 C7 C43 K2 -169.6(3) . . . 2_655 ?
K1 C7 C43 C30 -109.4(9) . . . . ?
K1 C18 C40 C13 -92.7(6) . . . . ?
K1 C18 C40 C15 87.1(8) . . . . ?
K1 C11 C12 C45 -68.6(9) . . . . ?
K1 C12 C45 C21 -73.6(9) . . . . ?
K1 C21 C45 C12 73.3(9) . . . . ?
K1 C41 C48 K2 163.4(6) . . . . ?
K1 C41 C48 C50 -111.0(10) . . . . ?
Si12 C13 C40 K1 -72.6(4) . . . . ?
Si12 C13 C40 C15 -162.4(6) . . . . ?
Si12 C13 C40 C18 17.4(8) . . . . ?
Si12 C17 C18 K1 58.3(5) . . . . ?
Si12 C17 C18 C19 -177.5(6) . . . . ?
Si12 C17 C18 C40 -9.4(9) . . . . ?
Si13 C13 C40 K1 165.5(4) . . . . ?
Si13 C13 C40 C15 75.7(8) . . . . ?
Si13 C13 C40 C18 -104.5(7) . . . . ?
Si3 Si1 C4 Si2 174.1(4) . . . . ?
Si3 Si1 C4 C1 59.1(6) . . . . ?
Si3 C6 C8 K2 -111.2(5) . . . 2_655 ?
Si3 C6 C8 C30 173.6(7) . . . . ?
Si5 Si4 C3 Si2 97.5(5) . . . . ?
Si5 Si4 C3 C2 -89.1(8) . . . . ?
Si14 Si15 C17 Si12 -78.8(6) . . . . ?
Si14 Si15 C17 C18 113.2(7) . . . . ?
Si15 C17 C18 K1 -131.8(6) . . . . ?
Si15 C17 C18 C19 -7.6(12) . . . . ?
Si15 C17 C18 C40 160.5(7) . . . . ?
Si16 Si13 C13 K1 -10.6(14) . . . . ?
Si16 Si13 C13 Si12 -170.8(4) . . . . ?
Si16 Si13 C13 C40 -57.5(5) . . . . ?
Si16 C14 C15 K1 -100.0(8) . . . . ?
Si16 C14 C15 K2 114.1(6) . . . . ?
Si16 C14 C15 C40 -12.2(12) . . . . ?
Si16 C14 C15 C41 172.9(6) . . . . ?
Si16 C14 C42 C50 -173.2(8) . . . . ?
K2 C15 C40 K1 119.2(4) . . . . ?
K2 C15 C40 C13 -148.4(6) . . . . ?
K2 C15 C40 C18 31.9(10) . . . . ?
K2 C15 C41 K1 -153.5(3) . . . . ?
K2 C15 C41 C48 74.6(9) . . . . ?
K2 C8 C30 C43 -94.0(8) 2_655 . . . ?
K2 C20 C34 C33 88.3(9) . . . . ?
K2 C33 C34 C20 -80.6(9) . . . . ?
K2 C30 C43 K1 -171.6(3) 2_655 . . . ?
K2 C30 C43 C7 -83.7(9) 2_655 . . . ?
K2 C41 C48 C50 85.6(9) . . . . ?
K2 C48 C50 C42 78.8(9) . . . . ?
C14 C15 C40 K1 -127.6(7) . . . . ?
C14 C15 C40 C13 -35.2(12) . . . . ?
C14 C15 C40 C18 145.0(9) . . . . ?
C14 C15 C41 K1 130.0(7) . . . . ?
C14 C15 C41 K2 -76.5(7) . . . . ?
C14 C15 C41 C48 -1.9(13) . . . . ?
C14 C42 C50 K2 62.6(10) . . . . ?
C14 C42 C50 C48 0.7(15) . . . . ?
C5 C6 C8 K2 75.9(8) . . . 2_655 ?
C5 C6 C8 C30 0.7(14) . . . . ?
C5 C1 C2 C9 27.3(13) . . . . ?
C5 C1 C2 C3 -164.7(8) . . . . ?
C5 C1 C4 Si1 -80.0(9) . . . . ?
C5 C1 C4 Si2 155.6(7) . . . . ?
C5 C7 C43 K1 110.9(9) . . . . ?
C5 C7 C43 K2 -58.7(10) . . . 2_655 ?
C5 C7 C43 C30 1.5(15) . . . . ?
C9 C10 C21 K1 -68.7(9) . . . . ?
C9 C10 C21 C45 -0.4(16) . . . . ?
C9 C2 C3 Si2 172.9(6) . . . . ?
C9 C2 C3 Si4 -1.5(12) . . . . ?
C9 C11 C12 K1 71.4(9) . . . . ?
C9 C11 C12 C45 2.7(16) . . . . ?
C19 C18 C40 K1 -105.2(7) . . . . ?
C19 C18 C40 C13 162.1(7) . . . . ?
C19 C18 C40 C15 -18.1(12) . . . . ?
C19 C20 C34 K2 -89.5(9) . . . . ?
C19 C20 C34 C33 -1.2(15) . . . . ?
C6 C5 C1 C2 -148.3(8) . . . . ?
C6 C5 C1 C4 36.1(13) . . . . ?
C6 C5 C7 K1 89.2(7) . . . . ?
C6 C5 C7 C43 -2.9(13) . . . . ?
C6 C8 C30 K2 91.8(9) . . . 2_655 ?
C6 C8 C30 C43 -2.2(14) . . . . ?
C10 C9 C2 C1 -119.3(10) . . . . ?
C10 C9 C2 C3 72.6(12) . . . . ?
C10 C9 C11 K1 59.0(8) . . . . ?
C10 C9 C11 C12 -4.9(15) . . . . ?
C10 C21 C45 K1 -75.1(9) . . . . ?
C10 C21 C45 C12 -1.9(15) . . . . ?
C1 C5 C6 Si3 13.0(11) . . . . ?
C1 C5 C6 C8 -174.3(9) . . . . ?
C1 C5 C7 K1 -94.7(8) . . . . ?
C1 C5 C7 C43 173.2(9) . . . . ?
C1 C2 C3 Si2 5.0(10) . . . . ?
C1 C2 C3 Si4 -169.4(7) . . . . ?
C13 Si12 C17 Si15 -153.5(5) . . . . ?
C13 Si12 C17 C18 16.9(6) . . . . ?
C15 C14 C42 C50 -2.0(14) . . . . ?
C15 C41 C48 K2 -85.0(9) . . . . ?
C15 C41 C48 C50 0.6(15) . . . . ?
C17 Si12 C13 K1 -76.8(3) . . . . ?
C17 Si12 C13 Si13 97.3(5) . . . . ?
C17 Si12 C13 C40 -19.3(6) . . . . ?
C17 C18 C40 K1 86.8(7) . . . . ?
C17 C18 C40 C13 -5.9(11) . . . . ?
C17 C18 C40 C15 173.9(8) . . . . ?
C2 C9 C10 K1 125.9(8) . . . . ?
C2 C9 C10 C21 -172.4(9) . . . . ?
C2 C9 C11 K1 -124.6(7) . . . . ?
C2 C9 C11 C12 171.4(9) . . . . ?
C2 C1 C4 Si1 103.8(7) . . . . ?
C2 C1 C4 Si2 -20.5(8) . . . . ?
C7 C5 C6 Si3 -170.9(6) . . . . ?
C7 C5 C6 C8 1.7(12) . . . . ?
C7 C5 C1 C2 36.0(13) . . . . ?
C7 C5 C1 C4 -139.7(9) . . . . ?
C3 Si2 C4 Si1 -97.8(5) . . . . ?
C3 Si2 C4 C1 20.0(6) . . . . ?
C18 C19 C20 K2 107.9(8) . . . . ?
C18 C19 C20 C34 -176.3(9) . . . . ?
C18 C19 C35 C32 178.1(9) . . . . ?
C11 C9 C10 K1 -57.9(8) . . . . ?
C11 C9 C10 C21 3.7(14) . . . . ?
C11 C9 C2 C1 64.5(11) . . . . ?
C11 C9 C2 C3 -103.5(10) . . . . ?
C11 C12 C45 K1 74.3(9) . . . . ?
C11 C12 C45 C21 0.7(15) . . . . ?
C8 C30 C43 K1 -86.8(9) . . . . ?
C8 C30 C43 K2 84.9(8) . . . 2_655 ?
C8 C30 C43 C7 1.1(14) . . . . ?
C20 C19 C18 K1 -150.0(7) . . . . ?
C20 C19 C18 C17 93.5(10) . . . . ?
C20 C19 C18 C40 -74.7(11) . . . . ?
C20 C19 C35 C32 3.4(14) . . . . ?
C4 Si2 C3 Si4 159.7(5) . . . . ?
C4 Si2 C3 C2 -14.9(6) . . . . ?
C4 C1 C2 C9 -156.7(7) . . . . ?
C4 C1 C2 C3 11.3(11) . . . . ?
C40 C15 C41 K1 -45.0(7) . . . . ?
C40 C15 C41 K2 108.5(7) . . . . ?
C40 C15 C41 C48 -177.0(9) . . . . ?
C25 Si2 C3 Si4 40.7(7) . . . . ?
C25 Si2 C3 C2 -134.0(6) . . . . ?
C25 Si2 C4 Si1 25.5(7) . . . . ?
C25 Si2 C4 C1 143.3(6) . . . . ?
C27 Si1 C4 Si2 -68.7(6) . . . . ?
C27 Si1 C4 C1 176.4(6) . . . . ?
C32 C33 C34 K2 82.8(9) . . . . ?
C32 C33 C34 C20 2.2(15) . . . . ?
C38 Si13 C13 K1 108.1(13) . . . . ?
C38 Si13 C13 Si12 -52.2(6) . . . . ?
C38 Si13 C13 C40 61.2(7) . . . . ?
C39 Si12 C13 K1 158.0(4) . . . . ?
C39 Si12 C13 Si13 -27.9(7) . . . . ?
C39 Si12 C13 C40 -144.5(6) . . . . ?
C39 Si12 C17 Si15 -31.3(8) . . . . ?
C39 Si12 C17 C18 139.0(6) . . . . ?
C33 C32 C35 C19 -2.5(15) . . . . ?
C23 Si4 C3 Si2 -18.8(7) . . . . ?
C23 Si4 C3 C2 154.5(8) . . . . ?
C26 Si2 C3 Si4 -84.3(6) . . . . ?
C26 Si2 C3 C2 101.1(7) . . . . ?
C26 Si2 C4 Si1 141.5(5) . . . . ?
C26 Si2 C4 C1 -100.7(6) . . . . ?
C28 Si1 C4 Si2 53.6(6) . . . . ?
C28 Si1 C4 C1 -61.3(7) . . . . ?
C37 Si13 C13 K1 -129.8(13) . . . . ?
C37 Si13 C13 Si12 70.0(6) . . . . ?
C37 Si13 C13 C40 -176.7(6) . . . . ?
C35 C19 C18 K1 35.5(10) . . . . ?
C35 C19 C18 C17 -81.0(11) . . . . ?
C35 C19 C18 C40 110.8(10) . . . . ?
C35 C19 C20 K2 -77.4(8) . . . . ?
C35 C19 C20 C34 -1.5(14) . . . . ?
C35 C32 C33 K2 62.3(10) . . . . ?
C35 C32 C33 C34 -0.4(15) . . . . ?
C22 Si4 C3 Si2 -133.6(6) . . . . ?
C22 Si4 C3 C2 39.7(9) . . . . ?
C41 C15 C40 K1 47.0(8) . . . . ?
C41 C15 C40 C13 139.4(8) . . . . ?
C41 C15 C40 C18 -40.3(12) . . . . ?
C41 C48 C50 K2 -78.7(9) . . . . ?
C41 C48 C50 C42 0.1(15) . . . . ?
C42 C14 C15 K1 89.6(10) . . . . ?
C42 C14 C15 K2 -56.3(8) . . . . ?
C42 C14 C15 C40 177.4(8) . . . . ?
C42 C14 C15 C41 2.5(12) . . . . ?
C44 Si12 C13 K1 42.8(4) . . . . ?
C44 Si12 C13 Si13 -143.0(5) . . . . ?
C44 Si12 C13 C40 100.4(6) . . . . ?
C44 Si12 C17 Si15 92.8(6) . . . . ?
C44 Si12 C17 C18 -96.9(6) . . . . ?
C46 Si15 C17 Si12 42.2(7) . . . . ?
C46 Si15 C17 C18 -125.7(8) . . . . ?
C60 Si15 C17 Si12 157.2(6) . . . . ?
C60 Si15 C17 C18 -10.7(10) . . . . ?
