#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/34/4303496.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_4303496
loop_
_publ_author_name
'Daniel Mendoza-Espinosa'
'Tracy A. Hanna'
_publ_section_title
;
Facile Synthesis of Bismuth(III) and Antimony(III) Complexes Supported by
Silylated Calix[5]arenes.
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10312
_journal_page_last               10325
_journal_paper_doi               10.1021/ic9014477
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C64 H80 O5 Si, 0.5 (C6 H14)'
_chemical_formula_sum            'C67 H87 O5 Si'
_chemical_formula_weight         1000.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.970(4)
_cell_length_b                   15.753(4)
_cell_length_c                   27.162(5)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    228(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     5902(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      228(2)
_diffrn_detector_area_resol_mean 'not recorded'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_sigmaI/netI    0.1073
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23868
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.82
_diffrn_standards_interval_count 'not recorded'
_diffrn_standards_interval_time  'not recorded'
_diffrn_standards_number         'not recorded'
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9861
_exptl_absorpt_correction_T_min  0.9809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.0027(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         8460
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1803
_refine_ls_R_factor_gt           0.1157
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0977P)²+23.0609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2860
_refine_ls_wR_factor_ref         0.3147
_reflns_number_gt                4572
_reflns_number_total             8460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9014477_si_001_02.cif
_cod_data_source_block           tcu207m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4303496
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.29002(14) -1.03903(14) -0.19362(9) 0.0459(6) Uani 1 1 d . . .
C1 C 0.2303(5) -1.1830(5) -0.2549(3) 0.0448(19) Uani 1 1 d D . .
C2 C 0.2702(5) -1.2189(5) -0.2850(3) 0.0433(18) Uani 1 1 d D . .
C3 C 0.2102(5) -1.2617(5) -0.3348(3) 0.0489(19) Uani 1 1 d D . .
H3A H 0.2374 -1.2867 -0.3549 0.059 Uiso 1 1 calc R . .
C4 C 0.1098(5) -1.2693(5) -0.3566(3) 0.0479(19) Uani 1 1 d D . .
C5 C 0.0734(5) -1.2333(5) -0.3254(3) 0.0455(19) Uani 1 1 d D . .
H5B H 0.0063 -1.2364 -0.3395 0.055 Uiso 1 1 calc R . .
C6 C 0.1323(5) -1.1917(4) -0.2730(3) 0.0414(18) Uani 1 1 d D . .
C7 C 0.0480(6) -1.3186(5) -0.4114(3) 0.057(2) Uani 1 1 d . . .
C8 C 0.0778(7) -1.3012(7) -0.4554(4) 0.082(3) Uani 1 1 d . . .
H8A H 0.0683 -1.2415 -0.4656 0.123 Uiso 1 1 calc R . .
H8B H 0.0386 -1.3352 -0.4892 0.123 Uiso 1 1 calc R . .
H8C H 0.1457 -1.3156 -0.4397 0.123 Uiso 1 1 calc R . .
C9 C 0.0648(9) -1.4141(7) -0.3968(5) 0.113(4) Uani 1 1 d . . .
H9A H 0.1333 -1.4269 -0.3798 0.169 Uiso 1 1 calc R . .
H9B H 0.0282 -1.4472 -0.4313 0.169 Uiso 1 1 calc R . .
H9C H 0.0435 -1.4282 -0.3701 0.169 Uiso 1 1 calc R . .
C10 C -0.0592(6) -1.2985(8) -0.4381(4) 0.094(4) Uani 1 1 d . . .
H10A H -0.0697 -1.2385 -0.4473 0.141 Uiso 1 1 calc R . .
H10B H -0.0807 -1.3126 -0.4115 0.141 Uiso 1 1 calc R . .
H10C H -0.0957 -1.3315 -0.4727 0.141 Uiso 1 1 calc R . .
C11 C 0.0907(5) -1.1664(5) -0.2357(3) 0.0466(19) Uani 1 1 d . . .
H11A H 0.1417 -1.1738 -0.1958 0.056 Uiso 1 1 calc R . .
H11B H 0.0387 -1.2065 -0.2430 0.056 Uiso 1 1 calc R . .
C12 C 0.0499(5) -1.0764(5) -0.2422(3) 0.0420(18) Uani 1 1 d . . .
C13 C -0.0501(5) -1.0624(5) -0.2756(3) 0.049(2) Uani 1 1 d . . .
H13A H -0.0902 -1.1081 -0.2965 0.059 Uiso 1 1 calc R . .
C14 C -0.0923(5) -0.9848(5) -0.2793(3) 0.0467(19) Uani 1 1 d . A .
C15 C -0.0306(5) -0.9197(5) -0.2473(3) 0.0481(19) Uani 1 1 d . . .
H15A H -0.0574 -0.8661 -0.2485 0.058 Uiso 1 1 calc R . .
C16 C 0.0686(5) -0.9296(5) -0.2136(3) 0.0423(18) Uani 1 1 d . . .
C17 C 0.1074(5) -1.0087(5) -0.2121(3) 0.0433(19) Uani 1 1 d . . .
C18 C -0.2019(5) -0.9724(5) -0.3160(3) 0.058(2) Uani 1 1 d D . .
C19 C -0.2339(11) -0.9763(12) -0.3773(5) 0.035(5) Uiso 0.410(13) 1 d PD A 1
H19A H -0.1974 -0.9356 -0.3858 0.052 Uiso 0.410(13) 1 calc PR A 1
H19B H -0.3024 -0.9630 -0.3996 0.052 Uiso 0.410(13) 1 calc PR A 1
H19C H -0.2228 -1.0330 -0.3868 0.052 Uiso 0.410(13) 1 calc PR A 1
C19A C -0.2447(19) -1.0275(16) -0.3667(10) 0.159(11) Uiso 0.590(13) 1 d PD A 2
H19D H -0.2277 -1.0060 -0.3940 0.239 Uiso 0.590(13) 1 calc PR A 2
H19E H -0.3147 -1.0279 -0.3839 0.239 Uiso 0.590(13) 1 calc PR A 2
H19F H -0.2199 -1.0847 -0.3556 0.239 Uiso 0.590(13) 1 calc PR A 2
C20 C -0.2525(7) -1.0376(9) -0.2955(6) 0.127(5) Uani 1 1 d . A .
H20A H -0.3223 -1.0324 -0.3192 0.191 Uiso 1 1 calc R . .
H20B H -0.2334 -1.0258 -0.2561 0.191 Uiso 1 1 calc R . .
H20C H -0.2329 -1.0948 -0.2984 0.191 Uiso 1 1 calc R . .
C21 C -0.243(2) -0.924(2) -0.2862(11) 0.109(10) Uiso 0.410(13) 1 d PD A 1
H21A H -0.2515 -0.9621 -0.2607 0.164 Uiso 0.410(13) 1 calc PR A 1
H21B H -0.3058 -0.9011 -0.3141 0.164 Uiso 0.410(13) 1 calc PR A 1
H21C H -0.1998 -0.8785 -0.2644 0.164 Uiso 0.410(13) 1 calc PR A 1
C21A C -0.2336(10) -0.8850(8) -0.3096(6) 0.057(4) Uiso 0.590(13) 1 d PD A 2
H21D H -0.2259 -0.8458 -0.3346 0.086 Uiso 0.590(13) 1 calc PR A 2
H21E H -0.1941 -0.8663 -0.2704 0.086 Uiso 0.590(13) 1 calc PR A 2
H21F H -0.3011 -0.8866 -0.3197 0.086 Uiso 0.590(13) 1 calc PR A 2
C22 C 0.1343(5) -0.8576(5) -0.1787(3) 0.049(2) Uani 1 1 d . . .
H22A H 0.0956 -0.8155 -0.1723 0.059 Uiso 1 1 calc R . .
H22B H 0.1832 -0.8798 -0.1414 0.059 Uiso 1 1 calc R . .
C23 C 0.1854(5) -0.8138(5) -0.2055(3) 0.0453(19) Uani 1 1 d . . .
C24 C 0.1354(5) -0.7930(5) -0.2626(3) 0.048(2) Uani 1 1 d . . .
H24A H 0.0691 -0.8063 -0.2842 0.058 Uiso 1 1 calc R . .
C25 C 0.1790(6) -0.7529(5) -0.2899(3) 0.053(2) Uani 1 1 d . A .
C26 C 0.2784(6) -0.7354(5) -0.2569(3) 0.053(2) Uani 1 1 d . . .
H26A H 0.3103 -0.7094 -0.2741 0.064 Uiso 1 1 calc R . .
C27 C 0.3304(5) -0.7555(5) -0.1997(3) 0.0453(19) Uani 1 1 d . . .
C28 C 0.2836(5) -0.7929(5) -0.1737(3) 0.0416(18) Uani 1 1 d . . .
C29 C 0.1212(6) -0.7289(6) -0.3530(4) 0.069(3) Uani 1 1 d D . .
C30 C 0.0262(15) -0.6840(17) -0.3676(13) 0.130(12) Uiso 0.410(13) 1 d PD A 1
H30A H -0.0151 -0.7229 -0.3617 0.195 Uiso 0.410(13) 1 calc PR A 1
H30B H -0.0066 -0.6660 -0.4071 0.195 Uiso 0.410(13) 1 calc PR A 1
H30C H 0.0403 -0.6349 -0.3431 0.195 Uiso 0.410(13) 1 calc PR A 1
C31 C 0.1807(17) -0.6615(14) -0.3665(11) 0.102(10) Uiso 0.410(13) 1 d PD A 1
H31A H 0.2482 -0.6628 -0.3364 0.154 Uiso 0.410(13) 1 calc PR A 1
H31B H 0.1544 -0.6052 -0.3686 0.154 Uiso 0.410(13) 1 calc PR A 1
H31C H 0.1759 -0.6752 -0.4026 0.154 Uiso 0.410(13) 1 calc PR A 1
C32 C 0.104(2) -0.8041(13) -0.3909(12) 0.122(12) Uiso 0.410(13) 1 d PD A 1
H32A H 0.0808 -0.8514 -0.3780 0.183 Uiso 0.410(13) 1 calc PR A 1
H32B H 0.1637 -0.8198 -0.3893 0.183 Uiso 0.410(13) 1 calc PR A 1
H32C H 0.0553 -0.7898 -0.4298 0.183 Uiso 0.410(13) 1 calc PR A 1
C30A C 0.0131(9) -0.7616(11) -0.3822(7) 0.087(6) Uiso 0.590(13) 1 d PD A 2
H30D H 0.0098 -0.8106 -0.3616 0.130 Uiso 0.590(13) 1 calc PR A 2
H30E H -0.0089 -0.7774 -0.4213 0.130 Uiso 0.590(13) 1 calc PR A 2
H30F H -0.0280 -0.7168 -0.3815 0.130 Uiso 0.590(13) 1 calc PR A 2
C31A C 0.1207(13) -0.6356(8) -0.3612(8) 0.095(6) Uiso 0.590(13) 1 d PD A 2
H31D H 0.0705 -0.6099 -0.3559 0.142 Uiso 0.590(13) 1 calc PR A 2
H31E H 0.1079 -0.6237 -0.3994 0.142 Uiso 0.590(13) 1 calc PR A 2
H31F H 0.1832 -0.6122 -0.3336 0.142 Uiso 0.590(13) 1 calc PR A 2
C32A C 0.1662(11) -0.7783(9) -0.3829(7) 0.077(5) Uiso 0.590(13) 1 d PD A 2
H32D H 0.1471 -0.8375 -0.3865 0.115 Uiso 0.590(13) 1 calc PR A 2
H32E H 0.2363 -0.7742 -0.3605 0.115 Uiso 0.590(13) 1 calc PR A 2
H32F H 0.1436 -0.7545 -0.4204 0.115 Uiso 0.590(13) 1 calc PR A 2
C33 C 0.4385(5) -0.7350(5) -0.1648(3) 0.051(2) Uani 1 1 d . . .
H33A H 0.4543 -0.6963 -0.1872 0.061 Uiso 1 1 calc R . .
H33B H 0.4504 -0.7044 -0.1304 0.061 Uiso 1 1 calc R . .
C34 C 0.5081(5) -0.8097(5) -0.1465(3) 0.0461(19) Uani 1 1 d . . .
C35 C 0.5684(5) -0.8286(5) -0.0897(3) 0.051(2) Uani 1 1 d . . .
H35A H 0.5614 -0.7973 -0.0625 0.061 Uiso 1 1 calc R . .
C36 C 0.6397(5) -0.8922(5) -0.0704(3) 0.055(2) Uani 1 1 d . . .
C37 C 0.6481(5) -0.9354(5) -0.1127(4) 0.054(2) Uani 1 1 d . . .
H37A H 0.6968 -0.9769 -0.1014 0.065 Uiso 1 1 calc R . .
C38 C 0.5885(5) -0.9203(5) -0.1705(4) 0.053(2) Uani 1 1 d . . .
C39 C 0.5167(5) -0.8574(5) -0.1866(3) 0.0457(19) Uani 1 1 d . . .
C40 C 0.7000(6) -0.9134(6) -0.0076(4) 0.069(3) Uani 1 1 d . . .
C41 C 0.6375(8) -0.9604(11) 0.0097(4) 0.145(6) Uani 1 1 d . . .
H41A H 0.6121 -1.0112 -0.0133 0.218 Uiso 1 1 calc R . .
H41B H 0.5842 -0.9243 0.0042 0.218 Uiso 1 1 calc R . .
H41C H 0.6758 -0.9762 0.0496 0.218 Uiso 1 1 calc R . .
C42 C 0.7448(10) -0.8326(8) 0.0272(5) 0.144(6) Uani 1 1 d . . .
H42A H 0.6937 -0.7933 0.0210 0.215 Uiso 1 1 calc R . .
H42B H 0.7869 -0.8065 0.0154 0.215 Uiso 1 1 calc R . .
H42C H 0.7824 -0.8470 0.0674 0.215 Uiso 1 1 calc R . .
C43 C 0.7850(7) -0.9716(8) 0.0051(5) 0.115(4) Uani 1 1 d . . .
H43A H 0.7607 -1.0246 -0.0155 0.172 Uiso 1 1 calc R . .
H43B H 0.8221 -0.9831 0.0457 0.172 Uiso 1 1 calc R . .
H43C H 0.8264 -0.9442 -0.0067 0.172 Uiso 1 1 calc R . .
C44 C 0.6060(5) -0.9631(6) -0.2137(4) 0.066(2) Uani 1 1 d . . .
H44A H 0.6626 -1.0002 -0.1935 0.079 Uiso 1 1 calc R . .
H44B H 0.6223 -0.9195 -0.2332 0.079 Uiso 1 1 calc R . .
C45 C 0.5224(5) -1.0155(5) -0.2584(4) 0.054(2) Uani 1 1 d . . .
C46 C 0.4760(5) -0.9969(5) -0.3154(4) 0.054(2) Uani 1 1 d . . .
H46A H 0.4961 -0.9488 -0.3271 0.065 Uiso 1 1 calc R . .
C47 C 0.4008(6) -1.0455(6) -0.3567(4) 0.056(2) Uani 1 1 d . . .
C48 C 0.3702(5) -1.1139(6) -0.3376(4) 0.057(2) Uani 1 1 d . . .
H48A H 0.3181 -1.1465 -0.3648 0.068 Uiso 1 1 calc R . .
C49 C 0.4120(5) -1.1368(5) -0.2807(3) 0.051(2) Uani 1 1 d . . .
C50 C 0.4901(5) -1.0871(5) -0.2412(3) 0.048(2) Uani 1 1 d . . .
C51 C 0.3542(6) -1.0245(6) -0.4194(4) 0.068(2) Uani 1 1 d . . .
C52 C 0.2990(8) -0.9404(7) -0.4299(5) 0.106(4) Uani 1 1 d . . .
H52A H 0.3428 -0.8970 -0.4048 0.159 Uiso 1 1 calc R . .
H52B H 0.2463 -0.9480 -0.4222 0.159 Uiso 1 1 calc R . .
H52C H 0.2729 -0.9232 -0.4692 0.159 Uiso 1 1 calc R . .
C53 C 0.4329(8) -1.0108(8) -0.4349(5) 0.107(4) Uani 1 1 d . . .
H53A H 0.4689 -1.0631 -0.4289 0.160 Uiso 1 1 calc R . .
H53B H 0.4767 -0.9664 -0.4110 0.160 Uiso 1 1 calc R . .
H53C H 0.4031 -0.9942 -0.4746 0.160 Uiso 1 1 calc R . .
C54 C 0.2876(8) -1.0934(7) -0.4582(4) 0.099(4) Uani 1 1 d . . .
H54A H 0.3241 -1.1455 -0.4517 0.149 Uiso 1 1 calc R . .
H54B H 0.2605 -1.0760 -0.4976 0.149 Uiso 1 1 calc R . .
H54C H 0.2356 -1.1028 -0.4502 0.149 Uiso 1 1 calc R . .
C55 C 0.3792(5) -1.2137(5) -0.2619(3) 0.054(2) Uani 1 1 d . . .
H55A H 0.4125 -1.2142 -0.2202 0.065 Uiso 1 1 calc R . .
H55B H 0.3993 -1.2647 -0.2740 0.065 Uiso 1 1 calc R . .
C56 C 0.3191(8) -0.7330(7) -0.0858(4) 0.088(3) Uani 1 1 d . . .
H56A H 0.2516 -0.7324 -0.0947 0.105 Uiso 1 1 calc R . .
H56B H 0.3317 -0.6797 -0.0995 0.105 Uiso 1 1 calc R . .
C57 C 0.3860(6) -0.7395(6) -0.0217(4) 0.075(3) Uani 1 1 d D . .
C58 C 0.4792(9) -0.7097(8) 0.0030(6) 0.131(5) Uani 1 1 d D . .
H58A H 0.5047 -0.6836 -0.0178 0.158 Uiso 1 1 calc R . .
C59 C 0.5323(11) -0.7217(11) 0.0614(7) 0.178(9) Uani 1 1 d D . .
H59A H 0.5958 -0.7001 0.0816 0.214 Uiso 1 1 calc R . .
C60 C 0.4956(16) -0.7647(13) 0.0915(7) 0.172(10) Uani 1 1 d D . .
H60A H 0.5380 -0.7779 0.1301 0.207 Uiso 1 1 calc R . .
C61 C 0.400(2) -0.7883(13) 0.0672(9) 0.298(19) Uani 1 1 d D . .
H61A H 0.3728 -0.8094 0.0883 0.358 Uiso 1 1 calc R . .
C62 C 0.3467(12) -0.7776(10) 0.0066(5) 0.145(6) Uani 1 1 d D . .
H62A H 0.2826 -0.7976 -0.0141 0.173 Uiso 1 1 calc R . .
C63 C 0.2613(5) -0.9848(5) -0.2597(3) 0.050(2) Uani 1 1 d . . .
H63A H 0.1986 -1.0037 -0.2901 0.076 Uiso 1 1 calc R . .
H63B H 0.3105 -0.9978 -0.2694 0.076 Uiso 1 1 calc R . .
H63C H 0.2595 -0.9240 -0.2546 0.076 Uiso 1 1 calc R . .
C64 C 0.4046(5) -1.0137(5) -0.1299(3) 0.056(2) Uani 1 1 d . . .
H64A H 0.4108 -1.0466 -0.0981 0.084 Uiso 1 1 calc R . .
H64B H 0.4063 -0.9537 -0.1215 0.084 Uiso 1 1 calc R . .
H64C H 0.4577 -1.0274 -0.1362 0.084 Uiso 1 1 calc R . .
C65 C 0.0237(8) -0.5219(8) -0.0948(5) 0.108(4) Uani 1 1 d . . .
H65A H -0.0077 -0.5206 -0.1361 0.162 Uiso 1 1 calc R . .
H65B H 0.0737 -0.5652 -0.0800 0.162 Uiso 1 1 calc R . .
H65C H 0.0527 -0.4670 -0.0795 0.162 Uiso 1 1 calc R . .
C66 C -0.0506(7) -0.5421(7) -0.0776(4) 0.079(3) Uani 1 1 d . . .
H66A H -0.1031 -0.5003 -0.0954 0.094 Uiso 1 1 calc R . .
H66B H -0.0785 -0.5980 -0.0929 0.094 Uiso 1 1 calc R . .
C67 C -0.0125(7) -0.5424(6) -0.0144(4) 0.083(3) Uani 1 1 d . . .
H67A H -0.0612 -0.5691 -0.0076 0.100 Uiso 1 1 calc R . .
H67B H 0.0457 -0.5780 0.0038 0.100 Uiso 1 1 calc R . .
O1 O 0.2915(3) -1.1429(3) -0.2036(2) 0.0477(13) Uani 1 1 d . . .
O2 O 0.2068(3) -1.0203(3) -0.1759(2) 0.0492(13) Uani 1 1 d . . .
O3 O 0.3345(3) -0.8064(3) -0.1157(2) 0.0491(13) Uani 1 1 d . . .
O4 O 0.4562(3) -0.8413(3) -0.2442(2) 0.0538(14) Uani 1 1 d . . .
H4A H 0.4174 -0.8031 -0.2483 0.081 Uiso 1 1 calc R . .
O5 O 0.5362(4) -1.1084(4) -0.1842(2) 0.0673(16) Uani 1 1 d . . .
H5A H 0.5102 -1.1512 -0.1799 0.101 Uiso 1 1 calc R . .
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'
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
_geom_angle_publ_flag
O2 Si1 O1 107.6(3) . . ?
O2 Si1 C64 104.8(3) . . ?
O1 Si1 C64 106.3(3) . . ?
O2 Si1 C63 111.2(3) . . ?
O1 Si1 C63 108.6(3) . . ?
C64 Si1 C63 117.8(4) . . ?
C2 C1 O1 118.5(6) . . ?
C2 C1 C6 121.5(7) . . ?
O1 C1 C6 119.8(6) . . ?
C3 C2 C1 118.7(6) . . ?
C3 C2 C55 121.0(6) . . ?
C1 C2 C55 120.3(7) . . ?
C2 C3 C4 122.5(7) . . ?
C2 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
C5 C4 C3 116.9(7) . . ?
C5 C4 C7 123.2(7) . . ?
C3 C4 C7 119.8(7) . . ?
C4 C5 C6 122.8(7) . . ?
C4 C5 H5B 118.6 . . ?
C6 C5 H5B 118.6 . . ?
C1 C6 C5 117.5(6) . . ?
C1 C6 C11 122.2(6) . . ?
C5 C6 C11 120.1(6) . . ?
C10 C7 C8 108.1(7) . . ?
C10 C7 C4 112.4(7) . . ?
C8 C7 C4 111.8(7) . . ?
C10 C7 C9 109.6(8) . . ?
C8 C7 C9 107.2(8) . . ?
C4 C7 C9 107.6(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C12 118.0(6) . . ?
C6 C11 H11A 107.8 . . ?
C12 C11 H11A 107.8 . . ?
C6 C11 H11B 107.8 . . ?
C12 C11 H11B 107.8 . . ?
H11A C11 H11B 107.1 . . ?
C17 C12 C13 117.7(7) . . ?
C17 C12 C11 122.0(6) . . ?
C13 C12 C11 120.0(7) . . ?
C14 C13 C12 123.0(7) . . ?
C14 C13 H13A 118.5 . . ?
C12 C13 H13A 118.5 . . ?
C13 C14 C15 116.5(7) . . ?
C13 C14 C18 121.2(7) . . ?
C15 C14 C18 122.3(7) . . ?
C16 C15 C14 123.2(7) . . ?
C16 C15 H15A 118.4 . . ?
C14 C15 H15A 118.4 . . ?
C15 C16 C17 117.9(7) . . ?
C15 C16 C22 122.1(7) . . ?
C17 C16 C22 119.9(6) . . ?
C12 C17 C16 121.7(6) . . ?
C12 C17 O2 119.9(6) . . ?
C16 C17 O2 118.2(6) . . ?
C19A C18 C19 35.6(12) . . ?
C19A C18 C21 133.3(17) . . ?
C19 C18 C21 129.8(14) . . ?
C19A C18 C21A 128.5(13) . . ?
C19 C18 C21A 102.9(10) . . ?
C21 C18 C21A 37.2(12) . . ?
C19A C18 C14 111.9(12) . . ?
C19 C18 C14 111.1(8) . . ?
C21 C18 C14 112.9(13) . . ?
C21A C18 C14 112.4(8) . . ?
C19A C18 C20 82.4(14) . . ?
C19 C18 C20 115.2(10) . . ?
C21 C18 C20 72.0(15) . . ?
C21A C18 C20 107.1(9) . . ?
C14 C18 C20 108.1(7) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19A H19D 109.5 . . ?
C18 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C21A H21D 109.5 . . ?
C18 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C18 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C23 C22 C16 114.5(6) . . ?
C23 C22 H22A 108.6 . . ?
C16 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C16 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C28 118.2(7) . . ?
C24 C23 C22 120.3(6) . . ?
C28 C23 C22 121.5(7) . . ?
C23 C24 C25 122.9(7) . . ?
C23 C24 H24A 118.6 . . ?
C25 C24 H24A 118.6 . . ?
C24 C25 C26 117.1(7) . . ?
C24 C25 C29 121.7(7) . . ?
C26 C25 C29 121.2(8) . . ?
C27 C26 C25 121.3(8) . . ?
C27 C26 H26A 119.4 . . ?
C25 C26 H26A 119.4 . . ?
C26 C27 C28 119.8(7) . . ?
C26 C27 C33 120.0(7) . . ?
C28 C27 C33 120.2(7) . . ?
O3 C28 C27 119.2(6) . . ?
O3 C28 C23 120.2(7) . . ?
C27 C28 C23 120.6(7) . . ?
C31A C29 C32 134.0(15) . . ?
C31A C29 C25 111.6(10) . . ?
C32 C29 C25 111.7(13) . . ?
C31A C29 C30 64.9(11) . . ?
C32 C29 C30 111.7(11) . . ?
C25 C29 C30 111.3(13) . . ?
C31A C29 C32A 113.0(9) . . ?
C32 C29 C32A 38.2(10) . . ?
C25 C29 C32A 106.6(8) . . ?
C30 C29 C32A 139.6(14) . . ?
C31A C29 C30A 109.0(8) . . ?
C32 C29 C30A 67.7(11) . . ?
C25 C29 C30A 111.8(9) . . ?
C30 C29 C30A 48.1(10) . . ?
C32A C29 C30A 104.7(8) . . ?
C31A C29 C31 42.5(9) . . ?
C32 C29 C31 107.3(11) . . ?
C25 C29 C31 109.3(11) . . ?
C30 C29 C31 105.2(10) . . ?
C32A C29 C31 74.0(10) . . ?
C30A C29 C31 137.2(13) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C30A H30D 109.5 . . ?
C29 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29 C31A H31D 109.5 . . ?
C29 C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C29 C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29 C32A H32D 109.5 . . ?
C29 C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C29 C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C34 C33 C27 116.8(6) . . ?
C34 C33 H33A 108.1 . . ?
C27 C33 H33A 108.1 . . ?
C34 C33 H33B 108.1 . . ?
C27 C33 H33B 108.1 . . ?
H33A C33 H33B 107.3 . . ?
C35 C34 C39 118.3(7) . . ?
C35 C34 C33 121.1(7) . . ?
C39 C34 C33 120.5(7) . . ?
C34 C35 C36 123.3(8) . . ?
C34 C35 H35A 118.4 . . ?
C36 C35 H35A 118.4 . . ?
C37 C36 C35 115.8(7) . . ?
C37 C36 C40 123.3(8) . . ?
C35 C36 C40 120.9(8) . . ?
C38 C37 C36 123.5(7) . . ?
C38 C37 H37A 118.3 . . ?
C36 C37 H37A 118.3 . . ?
C37 C38 C39 117.4(7) . . ?
C37 C38 C44 121.1(7) . . ?
C39 C38 C44 121.2(8) . . ?
O4 C39 C34 120.0(6) . . ?
O4 C39 C38 118.4(7) . . ?
C34 C39 C38 121.6(7) . . ?
C41 C40 C36 108.5(7) . . ?
C41 C40 C43 106.8(10) . . ?
C36 C40 C43 112.0(8) . . ?
C41 C40 C42 113.3(11) . . ?
C36 C40 C42 110.3(8) . . ?
C43 C40 C42 105.9(9) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C44 C45 115.8(7) . . ?
C38 C44 H44A 108.3 . . ?
C45 C44 H44A 108.3 . . ?
C38 C44 H44B 108.3 . . ?
C45 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
C46 C45 C50 117.7(7) . . ?
C46 C45 C44 123.0(8) . . ?
C50 C45 C44 119.3(8) . . ?
C45 C46 C47 123.4(8) . . ?
C45 C46 H46A 118.3 . . ?
C47 C46 H46A 118.3 . . ?
C48 C47 C46 116.6(8) . . ?
C48 C47 C51 121.7(8) . . ?
C46 C47 C51 121.6(8) . . ?
C47 C48 C49 123.9(8) . . ?
C47 C48 H48A 118.0 . . ?
C49 C48 H48A 118.0 . . ?
C48 C49 C50 116.6(8) . . ?
C48 C49 C55 122.1(7) . . ?
C50 C49 C55 121.2(7) . . ?
O5 C50 C49 119.1(7) . . ?
O5 C50 C45 119.2(7) . . ?
C49 C50 C45 121.6(7) . . ?
C47 C51 C54 113.8(8) . . ?
C47 C51 C53 109.6(7) . . ?
C54 C51 C53 107.2(9) . . ?
C47 C51 C52 108.0(8) . . ?
C54 C51 C52 110.6(8) . . ?
C53 C51 C52 107.5(9) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C49 C55 C2 115.1(6) . . ?
C49 C55 H55A 108.5 . . ?
C2 C55 H55A 108.5 . . ?
C49 C55 H55B 108.5 . . ?
C2 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
O3 C56 C57 110.8(8) . . ?
O3 C56 H56A 109.5 . . ?
C57 C56 H56A 109.5 . . ?
O3 C56 H56B 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C62 C57 C58 125.0(11) . . ?
C62 C57 C56 115.0(10) . . ?
C58 C57 C56 120.0(11) . . ?
C57 C58 C59 113.7(13) . . ?
C57 C58 H58A 123.2 . . ?
C59 C58 H58A 123.2 . . ?
C58 C59 C60 122.8(14) . . ?
C58 C59 H59A 118.6 . . ?
C60 C59 H59A 118.6 . . ?
C61 C60 C59 122.7(16) . . ?
C61 C60 H60A 118.6 . . ?
C59 C60 H60A 118.6 . . ?
C60 C61 C62 113.4(18) . . ?
C60 C61 H61A 123.3 . . ?
C62 C61 H61A 123.3 . . ?
C57 C62 C61 121.7(14) . . ?
C57 C62 H62A 119.1 . . ?
C61 C62 H62A 119.1 . . ?
Si1 C63 H63A 109.5 . . ?
Si1 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
Si1 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si1 C64 H64A 109.5 . . ?
Si1 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si1 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C65 115.1(9) . . ?
C67 C66 H66A 108.5 . . ?
C65 C66 H66A 108.5 . . ?
C67 C66 H66B 108.5 . . ?
C65 C66 H66B 108.5 . . ?
H66A C66 H66B 107.5 . . ?
C67 C67 C66 116.2(11) 3_545 . ?
C67 C67 H67A 108.2 3_545 . ?
C66 C67 H67A 108.2 . . ?
C67 C67 H67B 108.2 3_545 . ?
C66 C67 H67B 108.2 . . ?
H67A C67 H67B 107.4 . . ?
C1 O1 Si1 123.5(4) . . ?
C17 O2 Si1 128.0(4) . . ?
C28 O3 C56 109.6(6) . . ?
C39 O4 H4A 109.5 . . ?
C50 O5 H5A 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
Si1 O2 1.652(5) . ?
Si1 O1 1.661(6) . ?
Si1 C64 1.819(7) . ?
Si1 C63 1.825(8) . ?
C1 C2 1.385(9) . ?
C1 O1 1.388(8) . ?
C1 C6 1.390(9) . ?
C2 C3 1.376(9) . ?
C2 C55 1.526(9) . ?
C3 C4 1.406(10) . ?
C3 H3A 0.9400 . ?
C4 C5 1.370(10) . ?
C4 C7 1.520(10) . ?
C5 C6 1.411(9) . ?
C5 H5B 0.9400 . ?
C6 C11 1.519(9) . ?
C7 C10 1.518(12) . ?
C7 C8 1.520(11) . ?
C7 C9 1.544(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.533(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C17 1.376(10) . ?
C12 C13 1.400(10) . ?
C13 C14 1.376(10) . ?
C13 H13A 0.9400 . ?
C14 C15 1.384(10) . ?
C14 C18 1.529(10) . ?
C15 C16 1.382(9) . ?
C15 H15A 0.9400 . ?
C16 C17 1.383(10) . ?
C16 C22 1.510(10) . ?
C17 O2 1.395(8) . ?
C18 C19A 1.472(15) . ?
C18 C19 1.477(12) . ?
C18 C21 1.483(15) . ?
C18 C21A 1.508(12) . ?
C18 C20 1.571(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C19A H19E 0.9700 . ?
C19A H19F 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C21A H21D 0.9700 . ?
C21A H21E 0.9700 . ?
C21A H21F 0.9700 . ?
C22 C23 1.508(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C24 1.379(10) . ?
C23 C28 1.397(10) . ?
C24 C25 1.398(11) . ?
C24 H24A 0.9400 . ?
C25 C26 1.402(11) . ?
C25 C29 1.529(11) . ?
C26 C27 1.380(10) . ?
C26 H26A 0.9400 . ?
C27 C28 1.390(10) . ?
C27 C33 1.528(10) . ?
C28 O3 1.377(8) . ?
C29 C31A 1.485(13) . ?
C29 C32 1.500(14) . ?
C29 C30 1.533(14) . ?
C29 C32A 1.539(12) . ?
C29 C30A 1.579(12) . ?
C29 C31 1.585(14) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C30A H30D 0.9700 . ?
C30A H30E 0.9700 . ?
C30A H30F 0.9700 . ?
C31A H31D 0.9700 . ?
C31A H31E 0.9700 . ?
C31A H31F 0.9700 . ?
C32A H32D 0.9700 . ?
C32A H32E 0.9700 . ?
C32A H32F 0.9700 . ?
C33 C34 1.521(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C35 1.377(10) . ?
C34 C39 1.387(10) . ?
C35 C36 1.406(11) . ?
C35 H35A 0.9400 . ?
C36 C37 1.400(11) . ?
C36 C40 1.513(11) . ?
C37 C38 1.386(11) . ?
C37 H37A 0.9400 . ?
C38 C39 1.408(10) . ?
C38 C44 1.496(11) . ?
C39 O4 1.386(8) . ?
C40 C41 1.496(13) . ?
C40 C43 1.528(13) . ?
C40 C42 1.531(14) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 C45 1.519(11) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 C46 1.369(11) . ?
C45 C50 1.413(11) . ?
C46 C47 1.389(11) . ?
C46 H46A 0.9400 . ?
C47 C48 1.387(11) . ?
C47 C51 1.510(12) . ?
C48 C49 1.388(11) . ?
C48 H48A 0.9400 . ?
C49 C50 1.404(10) . ?
C49 C55 1.507(11) . ?
C50 O5 1.380(9) . ?
C51 C54 1.513(13) . ?
C51 C53 1.529(12) . ?
C51 C52 1.537(13) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C56 O3 1.503(11) . ?
C56 C57 1.519(13) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C57 C62 1.353(12) . ?
C57 C58 1.371(12) . ?
C58 C59 1.384(14) . ?
C58 H58A 0.9400 . ?
C59 C60 1.400(17) . ?
C59 H59A 0.9400 . ?
C60 C61 1.369(18) . ?
C60 H60A 0.9400 . ?
C61 C62 1.433(17) . ?
C61 H61A 0.9400 . ?
C62 H62A 0.9400 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 C66 1.511(13) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C66 C67 1.505(12) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C67 C67 1.496(18) 3_545 ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
O4 H4A 0.8300 . ?
O5 H5A 0.8300 . ?
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
O1 C1 C2 C3 177.4(7) . . . . ?
C6 C1 C2 C3 2.1(11) . . . . ?
O1 C1 C2 C55 -0.3(11) . . . . ?
C6 C1 C2 C55 -175.6(7) . . . . ?
C1 C2 C3 C4 0.9(12) . . . . ?
C55 C2 C3 C4 178.6(7) . . . . ?
C2 C3 C4 C5 -1.2(11) . . . . ?
C2 C3 C4 C7 -179.1(7) . . . . ?
C3 C4 C5 C6 -1.4(11) . . . . ?
C7 C4 C5 C6 176.4(7) . . . . ?
C2 C1 C6 C5 -4.5(11) . . . . ?
O1 C1 C6 C5 -179.8(6) . . . . ?
C2 C1 C6 C11 169.2(7) . . . . ?
O1 C1 C6 C11 -6.1(10) . . . . ?
C4 C5 C6 C1 4.2(11) . . . . ?
C4 C5 C6 C11 -169.6(7) . . . . ?
C5 C4 C7 C10 19.8(11) . . . . ?
C3 C4 C7 C10 -162.5(8) . . . . ?
C5 C4 C7 C8 141.6(8) . . . . ?
C3 C4 C7 C8 -40.7(11) . . . . ?
C5 C4 C7 C9 -101.0(10) . . . . ?
C3 C4 C7 C9 76.8(10) . . . . ?
C1 C6 C11 C12 92.8(8) . . . . ?
C5 C6 C11 C12 -93.7(8) . . . . ?
C6 C11 C12 C17 -87.4(9) . . . . ?
C6 C11 C12 C13 98.6(8) . . . . ?
C17 C12 C13 C14 -0.1(11) . . . . ?
C11 C12 C13 C14 174.2(7) . . . . ?
C12 C13 C14 C15 -0.9(11) . . . . ?
C12 C13 C14 C18 -179.5(7) . . . . ?
C13 C14 C15 C16 0.8(11) . . . . ?
C18 C14 C15 C16 179.5(7) . . . . ?
C14 C15 C16 C17 0.1(11) . . . . ?
C14 C15 C16 C22 -179.6(7) . . . . ?
C13 C12 C17 C16 1.1(11) . . . . ?
C11 C12 C17 C16 -173.0(7) . . . . ?
C13 C12 C17 O2 176.8(6) . . . . ?
C11 C12 C17 O2 2.7(10) . . . . ?
C15 C16 C17 C12 -1.1(11) . . . . ?
C22 C16 C17 C12 178.6(7) . . . . ?
C15 C16 C17 O2 -176.8(6) . . . . ?
C22 C16 C17 O2 2.8(10) . . . . ?
C13 C14 C18 C19A -32.3(17) . . . . ?
C15 C14 C18 C19A 149.0(15) . . . . ?
C13 C14 C18 C19 -70.7(12) . . . . ?
C15 C14 C18 C19 110.7(11) . . . . ?
C13 C14 C18 C21 134.2(17) . . . . ?
C15 C14 C18 C21 -44.4(18) . . . . ?
C13 C14 C18 C21A 174.6(9) . . . . ?
C15 C14 C18 C21A -4.0(12) . . . . ?
C13 C14 C18 C20 56.6(10) . . . . ?
C15 C14 C18 C20 -122.0(9) . . . . ?
C15 C16 C22 C23 -99.4(8) . . . . ?
C17 C16 C22 C23 80.9(9) . . . . ?
C16 C22 C23 C24 44.4(9) . . . . ?
C16 C22 C23 C28 -135.9(7) . . . . ?
C28 C23 C24 C25 0.7(11) . . . . ?
C22 C23 C24 C25 -179.5(7) . . . . ?
C23 C24 C25 C26 1.2(11) . . . . ?
C23 C24 C25 C29 -178.6(7) . . . . ?
C24 C25 C26 C27 -1.1(11) . . . . ?
C29 C25 C26 C27 178.7(7) . . . . ?
C25 C26 C27 C28 -0.9(11) . . . . ?
C25 C26 C27 C33 -179.6(7) . . . . ?
C26 C27 C28 O3 -174.9(6) . . . . ?
C33 C27 C28 O3 3.8(10) . . . . ?
C26 C27 C28 C23 2.9(11) . . . . ?
C33 C27 C28 C23 -178.4(7) . . . . ?
C24 C23 C28 O3 175.0(6) . . . . ?
C22 C23 C28 O3 -4.8(10) . . . . ?
C24 C23 C28 C27 -2.8(10) . . . . ?
C22 C23 C28 C27 177.4(7) . . . . ?
C24 C25 C29 C31A 117.5(10) . . . . ?
C26 C25 C29 C31A -62.3(11) . . . . ?
C24 C25 C29 C32 -78.4(14) . . . . ?
C26 C25 C29 C32 101.8(14) . . . . ?
C24 C25 C29 C30 47.2(14) . . . . ?
C26 C25 C29 C30 -132.7(13) . . . . ?
C24 C25 C29 C32A -118.6(9) . . . . ?
C26 C25 C29 C32A 61.6(11) . . . . ?
C24 C25 C29 C30A -4.8(11) . . . . ?
C26 C25 C29 C30A 175.4(9) . . . . ?
C24 C25 C29 C31 162.9(12) . . . . ?
C26 C25 C29 C31 -16.9(13) . . . . ?
C26 C27 C33 C34 -108.6(8) . . . . ?
C28 C27 C33 C34 72.7(9) . . . . ?
C27 C33 C34 C35 -117.2(8) . . . . ?
C27 C33 C34 C39 66.8(9) . . . . ?
C39 C34 C35 C36 1.7(11) . . . . ?
C33 C34 C35 C36 -174.4(7) . . . . ?
C34 C35 C36 C37 1.4(11) . . . . ?
C34 C35 C36 C40 -176.5(7) . . . . ?
C35 C36 C37 C38 -2.5(11) . . . . ?
C40 C36 C37 C38 175.3(7) . . . . ?
C36 C37 C38 C39 0.6(11) . . . . ?
C36 C37 C38 C44 174.8(7) . . . . ?
C35 C34 C39 O4 178.9(6) . . . . ?
C33 C34 C39 O4 -5.1(10) . . . . ?
C35 C34 C39 C38 -3.7(11) . . . . ?
C33 C34 C39 C38 172.3(7) . . . . ?
C37 C38 C39 O4 -179.9(6) . . . . ?
C44 C38 C39 O4 5.9(11) . . . . ?
C37 C38 C39 C34 2.6(11) . . . . ?
C44 C38 C39 C34 -171.5(7) . . . . ?
C37 C36 C40 C41 -104.6(11) . . . . ?
C35 C36 C40 C41 73.2(11) . . . . ?
C37 C36 C40 C43 13.1(12) . . . . ?
C35 C36 C40 C43 -169.1(8) . . . . ?
C37 C36 C40 C42 130.8(10) . . . . ?
C35 C36 C40 C42 -51.5(11) . . . . ?
C37 C38 C44 C45 122.4(8) . . . . ?
C39 C38 C44 C45 -63.6(11) . . . . ?
C38 C44 C45 C46 117.1(9) . . . . ?
C38 C44 C45 C50 -63.0(10) . . . . ?
C50 C45 C46 C47 -1.3(11) . . . . ?
C44 C45 C46 C47 178.6(7) . . . . ?
C45 C46 C47 C48 2.9(11) . . . . ?
C45 C46 C47 C51 -177.6(7) . . . . ?
C46 C47 C48 C49 -2.0(11) . . . . ?
C51 C47 C48 C49 178.5(7) . . . . ?
C47 C48 C49 C50 -0.4(11) . . . . ?
C47 C48 C49 C55 -177.4(7) . . . . ?
C48 C49 C50 O5 -178.3(6) . . . . ?
C55 C49 C50 O5 -1.2(10) . . . . ?
C48 C49 C50 C45 2.1(10) . . . . ?
C55 C49 C50 C45 179.1(7) . . . . ?
C46 C45 C50 O5 179.1(6) . . . . ?
C44 C45 C50 O5 -0.8(10) . . . . ?
C46 C45 C50 C49 -1.3(10) . . . . ?
C44 C45 C50 C49 178.9(7) . . . . ?
C48 C47 C51 C54 -11.6(12) . . . . ?
C46 C47 C51 C54 169.0(8) . . . . ?
C48 C47 C51 C53 -131.5(9) . . . . ?
C46 C47 C51 C53 49.0(11) . . . . ?
C48 C47 C51 C52 111.6(9) . . . . ?
C46 C47 C51 C52 -67.8(10) . . . . ?
C48 C49 C55 C2 -51.5(10) . . . . ?
C50 C49 C55 C2 131.6(7) . . . . ?
C3 C2 C55 C49 92.4(9) . . . . ?
C1 C2 C55 C49 -90.0(9) . . . . ?
O3 C56 C57 C62 -94.4(12) . . . . ?
O3 C56 C57 C58 84.2(12) . . . . ?
C62 C57 C58 C59 -0.2(19) . . . . ?
C56 C57 C58 C59 -178.6(10) . . . . ?
C57 C58 C59 C60 4(2) . . . . ?
C58 C59 C60 C61 -9(3) . . . . ?
C59 C60 C61 C62 10(3) . . . . ?
C58 C57 C62 C61 2(2) . . . . ?
C56 C57 C62 C61 -179.7(16) . . . . ?
C60 C61 C62 C57 -6(3) . . . . ?
C65 C66 C67 C67 71.6(15) . . . 3_545 ?
C2 C1 O1 Si1 112.7(7) . . . . ?
C6 C1 O1 Si1 -71.9(8) . . . . ?
O2 Si1 O1 C1 85.9(5) . . . . ?
C64 Si1 O1 C1 -162.2(5) . . . . ?
C63 Si1 O1 C1 -34.6(6) . . . . ?
C12 C17 O2 Si1 70.8(9) . . . . ?
C16 C17 O2 Si1 -113.4(7) . . . . ?
O1 Si1 O2 C17 -84.8(6) . . . . ?
C64 Si1 O2 C17 162.3(6) . . . . ?
C63 Si1 O2 C17 34.0(7) . . . . ?
C27 C28 O3 C56 94.2(8) . . . . ?
C23 C28 O3 C56 -83.6(8) . . . . ?
C57 C56 O3 C28 -171.4(7) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139127224
