#------------------------------------------------------------------------------
#$Date: 2019-11-24 10:31:47 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237645 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/85/4088531.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_4088531
loop_
_publ_author_name
'Leich, Valeri'
'Spaniol, Thomas P.'
'Okuda, Jun'
_publ_section_title
;
 Potassium-Catalyzed Hydrosilylation of Activated Olefins: Evidence for a
 Silyl Migration Mechanism
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              1179
_journal_paper_doi               10.1021/acs.organomet.6b00160
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C44 H51 K O6 Si'
_chemical_formula_sum            'C44 H51 K O6 Si'
_chemical_formula_weight         743.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 116.927(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3694(7)
_cell_length_b                   24.0129(17)
_cell_length_c                   19.4552(12)
_cell_measurement_reflns_used    7403
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.33
_cell_volume                     3902.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55839
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.936
_diffrn_reflns_theta_min         1.448
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Mulabs Platon'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         10296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0308P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0840
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7348
_reflns_number_total             10296
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00160_si_002.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4088531
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.952
_shelx_estimated_absorpt_t_max   0.960
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_adp
Si1 Si -0.27495(4) 0.90569(2) 0.62167(2) 0.01670(9) Uani 1 1 d .
O1 O 0.33061(13) 0.95048(4) 0.98017(6) 0.0318(3) Uani 1 1 d .
O2 O 0.22303(13) 0.94496(5) 1.09606(6) 0.0361(3) Uani 1 1 d .
O3 O 0.17957(13) 0.83839(5) 1.14417(6) 0.0368(3) Uani 1 1 d .
O4 O 0.12272(13) 0.74834(4) 1.04249(6) 0.0337(3) Uani 1 1 d .
O5 O 0.22721(12) 0.75557(4) 0.92595(6) 0.0273(2) Uani 1 1 d .
O6 O 0.25742(12) 0.86134(4) 0.87597(6) 0.0309(3) Uani 1 1 d .
K1 K 0.21808(4) 0.84783(2) 1.00918(2) 0.02584(8) Uani 1 1 d .
C1 C -0.14498(17) 0.84780(6) 0.68597(8) 0.0195(3) Uani 1 1 d .
H1A H -0.1170(17) 0.8278(6) 0.6522(8) 0.023 Uiso 1 1 d U
H1B H -0.0459(17) 0.8661(6) 0.7228(8) 0.023 Uiso 1 1 d U
C2 C -0.20987(16) 0.80903(5) 0.72753(8) 0.0182(3) Uani 1 1 d .
C3 C -0.20281(16) 0.82762(6) 0.79836(8) 0.0190(3) Uani 1 1 d .
C4 C -0.12653(18) 0.87885(6) 0.83401(8) 0.0236(3) Uani 1 1 d .
H4 H -0.0786(17) 0.9021(6) 0.8101(8) 0.028 Uiso 1 1 d U
C5 C -0.11409(18) 0.89687(7) 0.90382(9) 0.0276(3) Uani 1 1 d .
H5 H -0.0581(18) 0.9298(6) 0.9241(9) 0.033 Uiso 1 1 d U
C6 C -0.17511(19) 0.86605(7) 0.94495(9) 0.0289(4) Uani 1 1 d .
H6 H -0.1618(18) 0.8779(6) 0.9941(9) 0.035 Uiso 1 1 d U
C7 C -0.25713(18) 0.81741(7) 0.91063(9) 0.0267(3) Uani 1 1 d .
H7 H -0.3088(18) 0.7946(6) 0.9350(8) 0.032 Uiso 1 1 d U
C8 C -0.27440(17) 0.79946(6) 0.84005(8) 0.0226(3) Uani 1 1 d .
H8 H -0.3437(17) 0.7670(6) 0.8167(8) 0.027 Uiso 1 1 d U
C9 C -0.27304(16) 0.75603(6) 0.69147(8) 0.0187(3) Uani 1 1 d .
C10 C -0.27179(17) 0.70629(6) 0.73240(8) 0.0221(3) Uani 1 1 d .
H10 H -0.2240(17) 0.7072(6) 0.7882(8) 0.026 Uiso 1 1 d U
C11 C -0.32813(18) 0.65585(6) 0.69598(9) 0.0255(3) Uani 1 1 d .
H11 H -0.3226(17) 0.6239(6) 0.7283(8) 0.031 Uiso 1 1 d U
C12 C -0.38908(18) 0.65020(6) 0.61673(9) 0.0270(3) Uani 1 1 d .
H12 H -0.4263(18) 0.6159(6) 0.5916(9) 0.032 Uiso 1 1 d U
C13 C -0.39133(18) 0.69739(6) 0.57488(9) 0.0263(3) Uani 1 1 d .
H13 H -0.4336(18) 0.6961(6) 0.5203(9) 0.032 Uiso 1 1 d U
C14 C -0.33562(17) 0.74820(6) 0.61065(8) 0.0230(3) Uani 1 1 d .
H14 H -0.3425(17) 0.7786(6) 0.5793(8) 0.028 Uiso 1 1 d U
C15 C -0.36336(16) 0.88218(5) 0.51821(8) 0.0179(3) Uani 1 1 d .
C16 C -0.52444(18) 0.88969(6) 0.46642(8) 0.0220(3) Uani 1 1 d .
H16 H -0.5969(17) 0.9075(6) 0.4837(8) 0.026 Uiso 1 1 d U
C17 C -0.5858(2) 0.87260(6) 0.39010(9) 0.0277(3) Uani 1 1 d .
H17 H -0.6982(19) 0.8791(6) 0.3557(9) 0.033 Uiso 1 1 d U
C18 C -0.4879(2) 0.84716(6) 0.36368(9) 0.0295(4) Uani 1 1 d .
H18 H -0.5281(18) 0.8353(6) 0.3133(9) 0.035 Uiso 1 1 d U
C19 C -0.3275(2) 0.83897(6) 0.41367(9) 0.0290(4) Uani 1 1 d .
H19 H -0.2589(18) 0.8200(6) 0.3967(9) 0.035 Uiso 1 1 d U
C20 C -0.26677(19) 0.85661(6) 0.48945(9) 0.0242(3) Uani 1 1 d .
H20 H -0.1561(18) 0.8513(6) 0.5222(8) 0.029 Uiso 1 1 d U
C21 C -0.15321(16) 0.97005(5) 0.62842(8) 0.0183(3) Uani 1 1 d .
C22 C -0.14892(17) 0.99393(6) 0.56372(8) 0.0216(3) Uani 1 1 d .
H22 H -0.2056(17) 0.9767(6) 0.5139(8) 0.026 Uiso 1 1 d U
C23 C -0.06362(18) 1.04276(6) 0.56914(9) 0.0251(3) Uani 1 1 d .
H23 H -0.0617(17) 1.0568(6) 0.5240(8) 0.030 Uiso 1 1 d U
C24 C 0.01909(18) 1.06878(6) 0.63951(9) 0.0248(3) Uani 1 1 d .
H24 H 0.0810(18) 1.1012(6) 0.6452(8) 0.030 Uiso 1 1 d U
C25 C 0.01723(17) 1.04619(6) 0.70482(9) 0.0241(3) Uani 1 1 d .
H25 H 0.0757(18) 1.0629(6) 0.7541(8) 0.029 Uiso 1 1 d U
C26 C -0.06800(17) 0.99758(6) 0.69873(8) 0.0213(3) Uani 1 1 d .
H26 H -0.0662(16) 0.9833(6) 0.7444(8) 0.026 Uiso 1 1 d U
C27 C -0.44190(16) 0.92690(5) 0.64387(7) 0.0165(3) Uani 1 1 d .
C28 C -0.48613(17) 0.98292(6) 0.64135(8) 0.0211(3) Uani 1 1 d .
H28 H -0.4265(17) 1.0110(6) 0.6302(8) 0.025 Uiso 1 1 d U
C29 C -0.61565(18) 0.99862(6) 0.65319(9) 0.0242(3) Uani 1 1 d .
H29 H -0.6428(17) 1.0360(6) 0.6495(8) 0.029 Uiso 1 1 d U
C30 C -0.70474(18) 0.95885(6) 0.66791(8) 0.0236(3) Uani 1 1 d .
H30 H -0.7946(17) 0.9691(6) 0.6759(8) 0.028 Uiso 1 1 d U
C31 C -0.66225(17) 0.90316(6) 0.67139(8) 0.0225(3) Uani 1 1 d .
H31 H -0.7254(17) 0.8743(6) 0.6796(8) 0.027 Uiso 1 1 d U
C32 C -0.53310(17) 0.88744(6) 0.65935(8) 0.0202(3) Uani 1 1 d .
H32 H -0.5038(16) 0.8489(6) 0.6627(8) 0.024 Uiso 1 1 d U
C33 C 0.2922(2) 0.99794(7) 1.01313(11) 0.0396(4) Uani 1 1 d .
H33A H 0.173(2) 1.0069(7) 0.9835(10) 0.047 Uiso 1 1 d U
H33B H 0.355(2) 1.0312(7) 1.0093(9) 0.047 Uiso 1 1 d U
C34 C 0.3335(2) 0.98540(7) 1.09523(11) 0.0404(5) Uani 1 1 d .
H34A H 0.450(2) 0.9697(7) 1.1243(10) 0.048 Uiso 1 1 d U
H34B H 0.325(2) 1.0201(7) 1.1219(9) 0.048 Uiso 1 1 d U
C35 C 0.2468(2) 0.93303(9) 1.17242(10) 0.0456(5) Uani 1 1 d .
H35A H 0.231(2) 0.9677(7) 1.1966(10) 0.055 Uiso 1 1 d U
H35B H 0.362(2) 0.9208(7) 1.2051(10) 0.055 Uiso 1 1 d U
C36 C 0.1343(2) 0.88795(9) 1.16849(10) 0.0434(5) Uani 1 1 d .
H36A H 0.141(2) 0.8819(7) 1.2209(10) 0.052 Uiso 1 1 d U
H36B H 0.018(2) 0.8988(7) 1.1317(10) 0.052 Uiso 1 1 d U
C37 C 0.0818(2) 0.79144(9) 1.14076(11) 0.0448(5) Uani 1 1 d .
H37A H -0.035(2) 0.7996(7) 1.1000(10) 0.054 Uiso 1 1 d U
H37B H 0.086(2) 0.7862(7) 1.1922(10) 0.054 Uiso 1 1 d U
C38 C 0.1487(2) 0.74159(8) 1.11939(11) 0.0423(5) Uani 1 1 d .
H38A H 0.261(2) 0.7396(7) 1.1532(10) 0.051 Uiso 1 1 d U
H38B H 0.090(2) 0.7055(7) 1.1238(9) 0.051 Uiso 1 1 d U
C39 C 0.1754(2) 0.70197(7) 1.01409(11) 0.0382(4) Uani 1 1 d .
H39A H 0.123(2) 0.6674(7) 1.0197(9) 0.046 Uiso 1 1 d U
H39B H 0.294(2) 0.6980(7) 1.0466(9) 0.046 Uiso 1 1 d U
C40 C 0.1309(2) 0.71183(7) 0.93174(11) 0.0357(4) Uani 1 1 d .
H40A H 0.1461(19) 0.6773(7) 0.9076(9) 0.043 Uiso 1 1 d U
H40B H 0.008(2) 0.7232(6) 0.9011(9) 0.043 Uiso 1 1 d U
C41 C 0.1921(2) 0.76619(7) 0.84789(9) 0.0319(4) Uani 1 1 d .
H41A H 0.076(2) 0.7754(6) 0.8160(9) 0.038 Uiso 1 1 d U
H41B H 0.2149(19) 0.7325(7) 0.8262(9) 0.038 Uiso 1 1 d U
C42 C 0.2952(2) 0.81271(8) 0.84576(10) 0.0349(4) Uani 1 1 d .
H42A H 0.409(2) 0.8021(7) 0.8758(9) 0.042 Uiso 1 1 d U
H42B H 0.2741(19) 0.8197(7) 0.7919(10) 0.042 Uiso 1 1 d U
C43 C 0.3422(2) 0.90925(8) 0.87185(10) 0.0418(5) Uani 1 1 d .
H43A H 0.320(2) 0.9158(7) 0.8195(10) 0.050 Uiso 1 1 d U
H43B H 0.462(2) 0.9030(7) 0.9032(10) 0.050 Uiso 1 1 d U
C44 C 0.2866(2) 0.95804(8) 0.90063(10) 0.0411(5) Uani 1 1 d .
H44A H 0.341(2) 0.9944(7) 0.8942(9) 0.049 Uiso 1 1 d U
H44B H 0.173(2) 0.9624(7) 0.8716(10) 0.049 Uiso 1 1 d 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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C27 Si1 C15 108.61(6) . .
C27 Si1 C21 107.61(6) . .
C15 Si1 C21 106.19(6) . .
C27 Si1 C1 113.65(6) . .
C15 Si1 C1 109.00(6) . .
C21 Si1 C1 111.49(6) . .
C44 O1 C33 112.23(13) . .
C44 O1 K1 112.15(9) . .
C33 O1 K1 114.28(10) . .
C34 O2 C35 112.12(14) . .
C34 O2 K1 111.45(9) . .
C35 O2 K1 113.78(10) . .
C36 O3 C37 113.26(14) . .
C36 O3 K1 115.36(10) . .
C37 O3 K1 111.63(9) . .
C38 O4 C39 113.39(13) . .
C38 O4 K1 115.72(10) . .
C39 O4 K1 112.52(9) . .
C40 O5 C41 111.61(12) . .
C40 O5 K1 110.85(9) . .
C41 O5 K1 115.30(8) . .
C43 O6 C42 113.06(13) . .
C43 O6 K1 117.25(9) . .
C42 O6 K1 116.70(9) . .
O4 K1 O5 62.52(3) . .
O4 K1 O6 121.08(3) . .
O5 K1 O6 59.93(3) . .
O4 K1 O3 60.94(3) . .
O5 K1 O3 122.12(3) . .
O6 K1 O3 177.95(3) . .
O4 K1 O1 177.47(4) . .
O5 K1 O1 117.80(3) . .
O6 K1 O1 59.87(3) . .
O3 K1 O1 118.13(3) . .
O4 K1 O2 119.43(4) . .
O5 K1 O2 177.31(3) . .
O6 K1 O2 118.56(3) . .
O3 K1 O2 59.39(3) . .
O1 K1 O2 60.16(3) . .
O4 K1 C5 98.73(4) . .
O5 K1 C5 101.90(4) . .
O6 K1 C5 81.75(4) . .
O3 K1 C5 97.68(4) . .
O1 K1 C5 83.68(4) . .
O2 K1 C5 79.82(4) . .
O4 K1 C12 104.61(4) . 4_676
O5 K1 C12 93.50(4) . 4_676
O6 K1 C12 90.50(4) . 4_676
O3 K1 C12 89.26(4) . 4_676
O1 K1 C12 72.92(4) . 4_676
O2 K1 C12 84.22(4) . 4_676
C5 K1 C12 156.09(4) . 4_676
O4 K1 C6 77.25(4) . .
O5 K1 C6 101.95(4) . .
O6 K1 C6 102.95(4) . .
O3 K1 C6 76.94(4) . .
O1 K1 C6 104.96(4) . .
O2 K1 C6 80.49(4) . .
C5 K1 C6 24.56(4) . .
C12 K1 C6 163.17(4) 4_676 .
O4 K1 C13 92.45(4) . 4_676
O5 K1 C13 69.95(3) . 4_676
O6 K1 C13 79.49(3) . 4_676
O3 K1 C13 101.00(3) . 4_676
O1 K1 C13 85.41(3) . 4_676
O2 K1 C13 107.78(4) . 4_676
C5 K1 C13 161.16(4) . 4_676
C12 K1 C13 23.56(4) 4_676 4_676
C6 K1 C13 169.22(4) . 4_676
O4 K1 C39 21.92(4) . .
O5 K1 C39 41.92(4) . .
O6 K1 C39 101.77(4) . .
O3 K1 C39 80.28(4) . .
O1 K1 C39 157.54(4) . .
O2 K1 C39 139.67(4) . .
C5 K1 C39 107.73(4) . .
C12 K1 C39 95.97(4) 4_676 .
C6 K1 C39 91.20(4) . .
C13 K1 C39 78.02(4) 4_676 .
O4 K1 C40 41.84(4) . .
O5 K1 C40 22.09(4) . .
O6 K1 C40 79.29(4) . .
O3 K1 C40 102.74(4) . .
O1 K1 C40 138.88(4) . .
O2 K1 C40 160.31(4) . .
C5 K1 C40 95.78(4) . .
C12 K1 C40 105.01(4) 4_676 .
C6 K1 C40 87.63(4) . .
C13 K1 C40 82.48(4) 4_676 .
C39 K1 C40 24.19(4) . .
O4 K1 H5 113.7(3) . .
O5 K1 H5 116.1(3) . .
O6 K1 H5 81.9(3) . .
O3 K1 H5 97.0(3) . .
O1 K1 H5 68.5(3) . .
O2 K1 H5 65.2(3) . .
C5 K1 H5 17.4(3) . .
C12 K1 H5 139.1(3) 4_676 .
C6 K1 H5 36.6(3) . .
C13 K1 H5 153.2(3) 4_676 .
C39 K1 H5 124.9(3) . .
C40 K1 H5 112.8(3) . .
C2 C1 Si1 120.32(10) . .
C2 C1 H1A 111.2(9) . .
Si1 C1 H1A 102.2(9) . .
C2 C1 H1B 110.9(8) . .
Si1 C1 H1B 105.4(8) . .
H1A C1 H1B 105.5(12) . .
C3 C2 C9 125.21(12) . .
C3 C2 C1 117.81(12) . .
C9 C2 C1 116.98(12) . .
C2 C3 C4 122.18(13) . .
C2 C3 C8 124.88(13) . .
C4 C3 C8 112.90(12) . .
C5 C4 C3 123.15(14) . .
C5 C4 H4 116.5(9) . .
C3 C4 H4 120.3(9) . .
C4 C5 C6 121.80(15) . .
C4 C5 K1 98.31(10) . .
C6 C5 K1 88.19(9) . .
C4 C5 H5 117.6(9) . .
C6 C5 H5 120.5(9) . .
K1 C5 H5 80.6(9) . .
C5 C6 C7 116.92(14) . .
C5 C6 K1 67.25(9) . .
C7 C6 K1 110.21(10) . .
C5 C6 H6 121.3(10) . .
C7 C6 H6 121.8(10) . .
K1 C6 H6 92.5(9) . .
C8 C7 C6 122.09(15) . .
C8 C7 H7 116.4(9) . .
C6 C7 H7 121.4(9) . .
C7 C8 C3 122.85(14) . .
C7 C8 H8 117.6(8) . .
C3 C8 H8 119.4(8) . .
C14 C9 C10 113.60(13) . .
C14 C9 C2 121.83(12) . .
C10 C9 C2 124.49(12) . .
C11 C10 C9 122.74(13) . .
C11 C10 H10 118.0(9) . .
C9 C10 H10 119.2(9) . .
C10 C11 C12 121.67(14) . .
C10 C11 H11 117.5(9) . .
C12 C11 H11 120.8(9) . .
C11 C12 C13 117.44(14) . .
C11 C12 K1 118.79(10) . 4_475
C13 C12 K1 84.29(9) . 4_475
C11 C12 H12 122.2(9) . .
C13 C12 H12 120.4(9) . .
K1 C12 H12 68.9(9) 4_475 .
C14 C13 C12 121.45(14) . .
C14 C13 K1 123.87(10) . 4_475
C12 C13 K1 72.15(9) . 4_475
C14 C13 H13 117.5(9) . .
C12 C13 H13 121.0(9) . .
K1 C13 H13 75.0(9) 4_475 .
C13 C14 C9 123.09(14) . .
C13 C14 H14 117.5(9) . .
C9 C14 H14 119.4(9) . .
C16 C15 C20 116.77(13) . .
C16 C15 Si1 122.78(10) . .
C20 C15 Si1 120.44(11) . .
C17 C16 C15 121.49(14) . .
C17 C16 H16 118.6(9) . .
C15 C16 H16 119.9(8) . .
C18 C17 C16 120.35(15) . .
C18 C17 H17 120.7(9) . .
C16 C17 H17 119.0(9) . .
C17 C18 C19 119.60(14) . .
C17 C18 H18 120.8(10) . .
C19 C18 H18 119.6(10) . .
C20 C19 C18 119.74(15) . .
C20 C19 H19 119.7(10) . .
C18 C19 H19 120.5(9) . .
C19 C20 C15 122.03(15) . .
C19 C20 H20 118.2(9) . .
C15 C20 H20 119.8(9) . .
C26 C21 C22 116.72(13) . .
C26 C21 Si1 120.91(10) . .
C22 C21 Si1 122.32(11) . .
C23 C22 C21 121.65(14) . .
C23 C22 H22 118.2(9) . .
C21 C22 H22 120.2(9) . .
C24 C23 C22 120.03(14) . .
C24 C23 H23 121.3(9) . .
C22 C23 H23 118.7(9) . .
C23 C24 C25 119.77(14) . .
C23 C24 H24 121.9(9) . .
C25 C24 H24 118.3(9) . .
C26 C25 C24 119.68(14) . .
C26 C25 H25 119.1(9) . .
C24 C25 H25 121.2(9) . .
C25 C26 C21 122.16(14) . .
C25 C26 H26 117.4(9) . .
C21 C26 H26 120.4(9) . .
C32 C27 C28 117.28(12) . .
C32 C27 Si1 121.44(10) . .
C28 C27 Si1 121.18(10) . .
C29 C28 C27 121.49(13) . .
C29 C28 H28 119.3(9) . .
C27 C28 H28 119.2(9) . .
C30 C29 C28 120.22(14) . .
C30 C29 H29 121.0(9) . .
C28 C29 H29 118.8(9) . .
C29 C30 C31 119.29(13) . .
C29 C30 H30 121.0(9) . .
C31 C30 H30 119.7(9) . .
C32 C31 C30 120.51(14) . .
C32 C31 H31 118.5(9) . .
C30 C31 H31 120.9(9) . .
C31 C32 C27 121.20(13) . .
C31 C32 H32 119.8(9) . .
C27 C32 H32 119.0(9) . .
O1 C33 C34 108.83(13) . .
O1 C33 H33A 110.4(9) . .
C34 C33 H33A 109.6(10) . .
O1 C33 H33B 108.9(10) . .
C34 C33 H33B 111.0(10) . .
H33A C33 H33B 108.1(13) . .
O2 C34 C33 108.17(14) . .
O2 C34 H34A 109.4(9) . .
C33 C34 H34A 110.6(9) . .
O2 C34 H34B 109.3(10) . .
C33 C34 H34B 110.1(10) . .
H34A C34 H34B 109.2(13) . .
O2 C35 C36 108.61(14) . .
O2 C35 H35A 109.7(10) . .
C36 C35 H35A 112.1(10) . .
O2 C35 H35B 109.4(10) . .
C36 C35 H35B 110.3(10) . .
H35A C35 H35B 106.8(14) . .
O3 C36 C35 108.45(15) . .
O3 C36 H36A 109.1(10) . .
C35 C36 H36A 109.6(10) . .
O3 C36 H36B 111.2(10) . .
C35 C36 H36B 110.7(10) . .
H36A C36 H36B 107.7(14) . .
O3 C37 C38 107.63(15) . .
O3 C37 H37A 108.5(10) . .
C38 C37 H37A 111.6(10) . .
O3 C37 H37B 108.7(10) . .
C38 C37 H37B 110.5(10) . .
H37A C37 H37B 109.8(14) . .
O4 C38 C37 108.06(14) . .
O4 C38 H38A 109.9(11) . .
C37 C38 H38A 108.6(11) . .
O4 C38 H38B 109.6(9) . .
C37 C38 H38B 109.8(10) . .
H38A C38 H38B 110.8(14) . .
O4 C39 C40 108.48(14) . .
O4 C39 K1 45.57(7) . .
C40 C39 K1 78.00(9) . .
O4 C39 H39A 109.7(10) . .
C40 C39 H39A 109.9(10) . .
K1 C39 H39A 154.0(10) . .
O4 C39 H39B 108.0(10) . .
C40 C39 H39B 112.8(9) . .
K1 C39 H39B 90.4(10) . .
H39A C39 H39B 107.9(14) . .
O5 C40 C39 109.00(14) . .
O5 C40 K1 47.06(7) . .
C39 C40 K1 77.82(9) . .
O5 C40 H40A 110.3(10) . .
C39 C40 H40A 110.3(9) . .
K1 C40 H40A 156.5(10) . .
O5 C40 H40B 109.3(9) . .
C39 C40 H40B 110.5(9) . .
K1 C40 H40B 89.1(8) . .
H40A C40 H40B 107.4(13) . .
O5 C41 C42 108.93(13) . .
O5 C41 H41A 111.3(9) . .
C42 C41 H41A 110.6(9) . .
O5 C41 H41B 108.8(9) . .
C42 C41 H41B 109.7(9) . .
H41A C41 H41B 107.5(13) . .
O6 C42 C41 108.60(13) . .
O6 C42 H42A 111.7(10) . .
C41 C42 H42A 109.2(10) . .
O6 C42 H42B 109.3(9) . .
C41 C42 H42B 109.6(10) . .
H42A C42 H42B 108.4(13) . .
O6 C43 C44 108.42(15) . .
O6 C43 H43A 109.7(11) . .
C44 C43 H43A 109.2(11) . .
O6 C43 H43B 109.9(10) . .
C44 C43 H43B 111.8(10) . .
H43A C43 H43B 107.8(14) . .
O1 C44 C43 109.28(14) . .
O1 C44 H44A 108.7(9) . .
C43 C44 H44A 109.9(9) . .
O1 C44 H44B 110.5(10) . .
C43 C44 H44B 110.4(11) . .
H44A C44 H44B 108.0(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C27 1.8721(14) .
Si1 C15 1.8831(14) .
Si1 C21 1.8898(14) .
Si1 C1 1.8974(14) .
O1 C44 1.4212(19) .
O1 C33 1.4313(19) .
O1 K1 2.8363(11) .
O2 C34 1.424(2) .
O2 C35 1.428(2) .
O2 K1 2.8684(11) .
O3 C36 1.415(2) .
O3 C37 1.435(2) .
O3 K1 2.8173(11) .
O4 C38 1.412(2) .
O4 C39 1.427(2) .
O4 K1 2.7297(11) .
O5 C40 1.4223(19) .
O5 C41 1.4239(18) .
O5 K1 2.7681(10) .
O6 C43 1.4207(19) .
O6 C42 1.4221(19) .
O6 K1 2.7969(11) .
K1 C5 3.0817(16) .
K1 C12 3.3095(16) 4_676
K1 C6 3.3400(16) .
K1 C13 3.4596(16) 4_676
K1 C39 3.5314(17) .
K1 C40 3.5338(17) .
K1 H5 3.071(15) .
C1 C2 1.5281(18) .
C1 H1A 0.943(14) .
C1 H1B 0.983(15) .
C2 C3 1.4214(18) .
C2 C9 1.4442(18) .
C3 C4 1.434(2) .
C3 C8 1.4344(19) .
C4 C5 1.379(2) .
C4 H4 0.959(14) .
C5 C6 1.389(2) .
C5 H5 0.932(15) .
C6 C7 1.391(2) .
C6 H6 0.951(15) .
C7 C8 1.377(2) .
C7 H7 0.984(15) .
C8 H8 0.984(15) .
C9 C14 1.4201(19) .
C9 C10 1.4326(19) .
C10 C11 1.382(2) .
C10 H10 0.969(14) .
C11 C12 1.387(2) .
C11 H11 0.978(15) .
C12 C13 1.390(2) .
C12 H12 0.942(15) .
C13 C14 1.384(2) .
C13 H13 0.951(15) .
C14 H14 0.934(14) .
C15 C16 1.396(2) .
C15 C20 1.4030(19) .
C16 C17 1.390(2) .
C16 H16 0.982(14) .
C17 C18 1.380(2) .
C17 H17 0.971(15) .
C18 C19 1.386(2) .
C18 H18 0.921(15) .
C19 C20 1.385(2) .
C19 H19 0.960(15) .
C20 H20 0.948(15) .
C21 C26 1.3987(19) .
C21 C22 1.4002(18) .
C22 C23 1.396(2) .
C22 H22 0.962(14) .
C23 C24 1.380(2) .
C23 H23 0.950(14) .
C24 C25 1.389(2) .
C24 H24 0.946(15) .
C25 C26 1.389(2) .
C25 H25 0.952(15) .
C26 H26 0.945(14) .
C27 C32 1.3971(18) .
C27 C28 1.4018(18) .
C28 C29 1.3859(19) .
C28 H28 0.961(14) .
C29 C30 1.381(2) .
C29 H29 0.926(15) .
C30 C31 1.388(2) .
C30 H30 0.956(14) .
C31 C32 1.3849(19) .
C31 H31 0.971(15) .
C32 H32 0.959(13) .
C33 C34 1.494(3) .
C33 H33A 1.017(17) .
C33 H33B 1.012(17) .
C34 H34A 1.046(17) .
C34 H34B 1.005(17) .
C35 C36 1.488(3) .
C35 H35A 1.000(18) .
C35 H35B 1.014(19) .
C36 H36A 1.003(17) .
C36 H36B 1.029(18) .
C37 C38 1.495(3) .
C37 H37A 1.039(18) .
C37 H37B 0.992(18) .
C38 H38A 0.958(19) .
C38 H38B 1.049(18) .
C39 C40 1.480(2) .
C39 H39A 0.993(17) .
C39 H39B 1.002(17) .
C40 H40A 0.995(16) .
C40 H40B 1.066(17) .
C41 C42 1.489(2) .
C41 H41A 1.001(16) .
C41 H41B 0.979(16) .
C42 H42A 0.987(17) .
C42 H42B 0.989(16) .
C43 C44 1.491(3) .
C43 H43A 0.958(17) .
C43 H43B 1.020(18) .
C44 H44A 1.044(17) .
C44 H44B 0.960(18) .
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_4
C27 Si1 C1 C2 22.06(13) . .
C15 Si1 C1 C2 -99.21(12) . .
C21 Si1 C1 C2 143.88(11) . .
Si1 C1 C2 C3 -83.07(15) . .
Si1 C1 C2 C9 97.22(13) . .
C9 C2 C3 C4 174.77(13) . .
C1 C2 C3 C4 -4.91(19) . .
C9 C2 C3 C8 -7.8(2) . .
C1 C2 C3 C8 172.53(12) . .
C2 C3 C4 C5 -178.00(14) . .
C8 C3 C4 C5 4.3(2) . .
C3 C4 C5 C6 0.2(2) . .
C3 C4 C5 K1 93.24(14) . .
C4 C5 C6 C7 -3.3(2) . .
K1 C5 C6 C7 -101.96(13) . .
C4 C5 C6 K1 98.66(15) . .
C5 C6 C7 C8 1.6(2) . .
K1 C6 C7 C8 -72.44(16) . .
C6 C7 C8 C3 3.3(2) . .
C2 C3 C8 C7 176.37(14) . .
C4 C3 C8 C7 -6.0(2) . .
C3 C2 C9 C14 154.33(14) . .
C1 C2 C9 C14 -25.98(19) . .
C3 C2 C9 C10 -29.1(2) . .
C1 C2 C9 C10 150.62(13) . .
C14 C9 C10 C11 -0.7(2) . .
C2 C9 C10 C11 -177.54(14) . .
C9 C10 C11 C12 0.4(2) . .
C10 C11 C12 C13 0.1(2) . .
C10 C11 C12 K1 -98.96(15) . 4_475
C11 C12 C13 C14 -0.3(2) . .
K1 C12 C13 C14 119.30(14) 4_475 .
C11 C12 C13 K1 -119.56(14) . 4_475
C12 C13 C14 C9 -0.1(2) . .
K1 C13 C14 C9 88.66(16) 4_475 .
C10 C9 C14 C13 0.5(2) . .
C2 C9 C14 C13 177.47(14) . .
C27 Si1 C15 C16 10.04(13) . .
C21 Si1 C15 C16 -105.43(12) . .
C1 Si1 C15 C16 134.34(11) . .
C27 Si1 C15 C20 -170.92(11) . .
C21 Si1 C15 C20 73.61(12) . .
C1 Si1 C15 C20 -46.62(13) . .
C20 C15 C16 C17 0.0(2) . .
Si1 C15 C16 C17 179.09(11) . .
C15 C16 C17 C18 0.5(2) . .
C16 C17 C18 C19 -0.3(2) . .
C17 C18 C19 C20 -0.3(2) . .
C18 C19 C20 C15 0.8(2) . .
C16 C15 C20 C19 -0.7(2) . .
Si1 C15 C20 C19 -179.78(11) . .
C27 Si1 C21 C26 65.19(12) . .
C15 Si1 C21 C26 -178.66(11) . .
C1 Si1 C21 C26 -60.06(13) . .
C27 Si1 C21 C22 -111.97(11) . .
C15 Si1 C21 C22 4.19(13) . .
C1 Si1 C21 C22 122.78(11) . .
C26 C21 C22 C23 0.1(2) . .
Si1 C21 C22 C23 177.37(11) . .
C21 C22 C23 C24 -0.1(2) . .
C22 C23 C24 C25 0.1(2) . .
C23 C24 C25 C26 0.0(2) . .
C24 C25 C26 C21 0.0(2) . .
C22 C21 C26 C25 -0.1(2) . .
Si1 C21 C26 C25 -177.37(11) . .
C15 Si1 C27 C32 78.93(12) . .
C21 Si1 C27 C32 -166.52(11) . .
C1 Si1 C27 C32 -42.56(13) . .
C15 Si1 C27 C28 -97.44(12) . .
C21 Si1 C27 C28 17.11(13) . .
C1 Si1 C27 C28 141.06(11) . .
C32 C27 C28 C29 -0.4(2) . .
Si1 C27 C28 C29 176.09(11) . .
C27 C28 C29 C30 0.0(2) . .
C28 C29 C30 C31 0.6(2) . .
C29 C30 C31 C32 -0.8(2) . .
C30 C31 C32 C27 0.3(2) . .
C28 C27 C32 C31 0.2(2) . .
Si1 C27 C32 C31 -176.26(11) . .
C44 O1 C33 C34 176.81(14) . .
K1 O1 C33 C34 47.67(16) . .
C35 O2 C34 C33 -176.16(14) . .
K1 O2 C34 C33 54.98(14) . .
O1 C33 C34 O2 -70.04(17) . .
C34 O2 C35 C36 -176.33(14) . .
K1 O2 C35 C36 -48.71(16) . .
C37 O3 C36 C35 178.07(14) . .
K1 O3 C36 C35 -51.56(16) . .
O2 C35 C36 O3 67.02(18) . .
C36 O3 C37 C38 -176.43(14) . .
K1 O3 C37 C38 51.35(16) . .
C39 O4 C38 C37 -177.40(14) . .
K1 O4 C38 C37 50.42(17) . .
O3 C37 C38 O4 -68.33(18) . .
C38 O4 C39 C40 175.67(14) . .
K1 O4 C39 C40 -50.60(15) . .
C38 O4 C39 K1 -133.72(15) . .
C41 O5 C40 C39 178.72(13) . .
K1 O5 C40 C39 -51.28(15) . .
C41 O5 C40 K1 -130.00(12) . .
O4 C39 C40 O5 70.10(17) . .
K1 C39 C40 O5 35.76(11) . .
O4 C39 C40 K1 34.34(11) . .
C40 O5 C41 C42 179.29(13) . .
K1 O5 C41 C42 51.65(15) . .
C43 O6 C42 C41 -176.14(14) . .
K1 O6 C42 C41 43.40(15) . .
O5 C41 C42 O6 -62.30(17) . .
C42 O6 C43 C44 176.74(14) . .
K1 O6 C43 C44 -43.03(17) . .
C33 O1 C44 C43 175.31(14) . .
K1 O1 C44 C43 -54.46(16) . .
O6 C43 C44 O1 65.23(18) . .
