#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/34/4303495.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_4303495
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         'C67 H78 O5 Si'
_chemical_formula_sum            'C67 H78 O5 Si'
_chemical_formula_weight         991.38
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.073(6)
_cell_angle_beta                 107.479(5)
_cell_angle_gamma                101.844(5)
_cell_formula_units_Z            2
_cell_length_a                   10.980(3)
_cell_length_b                   17.101(5)
_cell_length_c                   18.085(5)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     3066.6(15)
_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      213(2)
_diffrn_detector_area_resol_mean 'not recorded'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13355
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         1.96
_diffrn_standards_interval_count 'not recorded'
_diffrn_standards_interval_time  'not recorded'
_diffrn_standards_number         'not recorded'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         8660
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0863P)²+0.3916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1498
_reflns_number_gt                5902
_reflns_number_total             8660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9014477_si_001_01.cif
_cod_data_source_block           tcu180m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        3066.5(15)
_cod_database_code               4303495
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.80704(7) 0.69914(4) 0.43031(4) 0.0275(2) Uani 1 1 d . . .
C1 C 0.5937(2) 0.56022(15) 0.35661(15) 0.0269(6) Uani 1 1 d . . .
C2 C 0.4921(2) 0.52255(16) 0.38141(15) 0.0281(6) Uani 1 1 d . . .
C3 C 0.4406(3) 0.43714(16) 0.35447(16) 0.0332(7) Uani 1 1 d . . .
H33A H 0.3769 0.4112 0.3739 0.040 Uiso 1 1 calc R . .
C4 C 0.4788(3) 0.38752(16) 0.29968(16) 0.0333(7) Uani 1 1 d . A .
C5 C 0.5732(3) 0.42992(16) 0.27251(16) 0.0325(6) Uani 1 1 d . . .
H22A H 0.5981 0.3993 0.2339 0.039 Uiso 1 1 calc R . .
C6 C 0.6327(2) 0.51516(15) 0.29945(15) 0.0286(6) Uani 1 1 d . . .
C7 C 0.4157(3) 0.29419(17) 0.26925(17) 0.0407(7) Uani 1 1 d D . .
C8 C 0.3868(7) 0.2549(4) 0.3320(4) 0.083(2) Uiso 0.643(6) 1 d PD A 1
H8A H 0.3252 0.2786 0.3508 0.124 Uiso 0.643(6) 1 calc PR A 1
H8B H 0.4687 0.2646 0.3765 0.124 Uiso 0.643(6) 1 calc PR A 1
H8C H 0.3478 0.1959 0.3094 0.124 Uiso 0.643(6) 1 calc PR A 1
C9 C 0.2861(6) 0.2780(4) 0.1983(3) 0.0715(19) Uiso 0.643(6) 1 d PD A 1
H9A H 0.2264 0.3050 0.2158 0.107 Uiso 0.643(6) 1 calc PR A 1
H9B H 0.2444 0.2191 0.1784 0.107 Uiso 0.643(6) 1 calc PR A 1
H9C H 0.3057 0.2999 0.1559 0.107 Uiso 0.643(6) 1 calc PR A 1
C10 C 0.5022(6) 0.2501(4) 0.2344(4) 0.0709(19) Uiso 0.643(6) 1 d PD A 1
H10B H 0.5883 0.2602 0.2754 0.106 Uiso 0.643(6) 1 calc PR A 1
H10C H 0.5137 0.2711 0.1897 0.106 Uiso 0.643(6) 1 calc PR A 1
H10D H 0.4594 0.1912 0.2160 0.106 Uiso 0.643(6) 1 calc PR A 1
C8A C 0.2913(10) 0.2662(7) 0.2919(7) 0.082(4) Uiso 0.357(6) 1 d PD A 2
H8AA H 0.2233 0.2907 0.2659 0.123 Uiso 0.357(6) 1 calc PR A 2
H8AB H 0.3149 0.2839 0.3496 0.123 Uiso 0.357(6) 1 calc PR A 2
H8AC H 0.2579 0.2065 0.2745 0.123 Uiso 0.357(6) 1 calc PR A 2
C9A C 0.3797(15) 0.2639(10) 0.1817(6) 0.128(6) Uiso 0.357(6) 1 d PD A 2
H9AA H 0.3294 0.2975 0.1546 0.191 Uiso 0.357(6) 1 calc PR A 2
H9AB H 0.3262 0.2069 0.1643 0.191 Uiso 0.357(6) 1 calc PR A 2
H9AC H 0.4598 0.2675 0.1687 0.191 Uiso 0.357(6) 1 calc PR A 2
C10A C 0.5122(10) 0.2514(7) 0.3153(7) 0.089(4) Uiso 0.357(6) 1 d PD A 2
H10E H 0.6007 0.2749 0.3156 0.133 Uiso 0.357(6) 1 calc PR A 2
H10F H 0.4836 0.1928 0.2896 0.133 Uiso 0.357(6) 1 calc PR A 2
H10G H 0.5135 0.2596 0.3700 0.133 Uiso 0.357(6) 1 calc PR A 2
C11 C 0.7356(3) 0.55448(16) 0.26586(17) 0.0335(7) Uani 1 1 d . . .
H36A H 0.8230 0.5708 0.3083 0.040 Uiso 1 1 calc R . .
H36B H 0.7376 0.5120 0.2225 0.040 Uiso 1 1 calc R . .
C12 C 0.7156(2) 0.62951(16) 0.23369(16) 0.0307(6) Uani 1 1 d . . .
C13 C 0.6333(3) 0.62031(17) 0.15578(17) 0.0401(7) Uani 1 1 d . . .
H28A H 0.5860 0.5668 0.1235 0.048 Uiso 1 1 calc R . .
C14 C 0.6183(3) 0.68857(18) 0.12324(17) 0.0421(7) Uani 1 1 d . . .
C15 C 0.6907(3) 0.76627(17) 0.17252(16) 0.0369(7) Uani 1 1 d . . .
H30A H 0.6832 0.8126 0.1519 0.044 Uiso 1 1 calc R . .
C16 C 0.7741(2) 0.77887(15) 0.25130(15) 0.0291(6) Uani 1 1 d . . .
C17 C 0.7838(2) 0.70935(16) 0.28056(15) 0.0276(6) Uani 1 1 d . . .
C18 C 0.5276(4) 0.6753(2) 0.0361(2) 0.0718(12) Uani 1 1 d . . .
C19 C 0.3915(5) 0.6261(4) 0.0239(3) 0.175(4) Uani 1 1 d . . .
H69A H 0.3531 0.6576 0.0562 0.263 Uiso 1 1 calc R . .
H69B H 0.3957 0.5750 0.0396 0.263 Uiso 1 1 calc R . .
H69C H 0.3368 0.6136 -0.0322 0.263 Uiso 1 1 calc R . .
C20 C 0.5860(7) 0.6246(3) -0.0199(2) 0.132(2) Uani 1 1 d . . .
H67A H 0.5259 0.6102 -0.0750 0.198 Uiso 1 1 calc R . .
H67B H 0.5962 0.5747 -0.0034 0.198 Uiso 1 1 calc R . .
H67C H 0.6719 0.6580 -0.0157 0.198 Uiso 1 1 calc R . .
C21 C 0.5240(5) 0.7555(2) 0.0117(2) 0.0907(15) Uani 1 1 d . . .
H65A H 0.4917 0.7893 0.0463 0.136 Uiso 1 1 calc R . .
H65B H 0.4653 0.7435 -0.0434 0.136 Uiso 1 1 calc R . .
H65C H 0.6127 0.7850 0.0168 0.136 Uiso 1 1 calc R . .
C22 C 0.8567(2) 0.86524(15) 0.30157(16) 0.0313(6) Uani 1 1 d . . .
H35A H 0.9386 0.8783 0.2894 0.038 Uiso 1 1 calc R . .
H35B H 0.8821 0.8646 0.3582 0.038 Uiso 1 1 calc R . .
C23 C 0.7907(2) 0.93465(15) 0.29031(15) 0.0291(6) Uani 1 1 d . . .
C24 C 0.8356(3) 0.99418(16) 0.25311(16) 0.0341(7) Uani 1 1 d . . .
H38A H 0.9011 0.9874 0.2309 0.041 Uiso 1 1 calc R . .
C25 C 0.7875(3) 1.06265(17) 0.24761(17) 0.0382(7) Uani 1 1 d . . .
C26 C 0.6873(3) 1.06958(18) 0.27998(18) 0.0427(8) Uani 1 1 d . . .
H42A H 0.6520 1.1150 0.2766 0.051 Uiso 1 1 calc R . .
C27 C 0.6387(3) 1.01137(17) 0.31698(18) 0.0373(7) Uani 1 1 d . . .
C28 C 0.6918(3) 0.94420(16) 0.32136(16) 0.0333(7) Uani 1 1 d . . .
C29 C 0.8425(3) 1.1316(2) 0.2115(2) 0.0520(9) Uani 1 1 d . . .
C30 C 0.9452(4) 1.1112(2) 0.1761(3) 0.0722(11) Uani 1 1 d . . .
H59A H 1.0201 1.1059 0.2180 0.108 Uiso 1 1 calc R . .
H59B H 0.9752 1.1551 0.1529 0.108 Uiso 1 1 calc R . .
H59C H 0.9055 1.0596 0.1349 0.108 Uiso 1 1 calc R . .
C31 C 0.9076(6) 1.2121(2) 0.2778(3) 0.116(2) Uani 1 1 d . . .
H63A H 0.9794 1.2045 0.3203 0.174 Uiso 1 1 calc R . .
H63B H 0.8420 1.2269 0.2993 0.174 Uiso 1 1 calc R . .
H63C H 0.9425 1.2558 0.2559 0.174 Uiso 1 1 calc R . .
C32 C 0.7292(5) 1.1424(3) 0.1435(3) 0.1083(18) Uani 1 1 d . . .
H64A H 0.7645 1.1840 0.1196 0.162 Uiso 1 1 calc R . .
H64B H 0.6649 1.1596 0.1648 0.162 Uiso 1 1 calc R . .
H64C H 0.6863 1.0903 0.1031 0.162 Uiso 1 1 calc R . .
C33 C 0.5330(3) 1.02147(18) 0.3530(2) 0.0468(8) Uani 1 1 d . . .
H46A H 0.5180 1.0758 0.3514 0.056 Uiso 1 1 calc R . .
H46B H 0.5661 1.0203 0.4094 0.056 Uiso 1 1 calc R . .
C34 C 0.4007(3) 0.95546(18) 0.31071(19) 0.0425(8) Uani 1 1 d . . .
C35 C 0.3227(3) 0.9535(2) 0.2331(2) 0.0520(9) Uani 1 1 d . . .
H47A H 0.3557 0.9922 0.2078 0.062 Uiso 1 1 calc R . .
C36 C 0.1988(3) 0.8972(2) 0.1911(2) 0.0508(9) Uani 1 1 d . . .
C37 C 0.1506(3) 0.8435(2) 0.23257(19) 0.0473(8) Uani 1 1 d . . .
H41A H 0.0650 0.8071 0.2072 0.057 Uiso 1 1 calc R . .
C38 C 0.2240(3) 0.84164(18) 0.30965(18) 0.0384(7) Uani 1 1 d . . .
C39 C 0.3513(3) 0.89603(17) 0.34642(18) 0.0378(7) Uani 1 1 d . . .
C40 C 0.1215(4) 0.8894(3) 0.1025(2) 0.0690(11) Uani 1 1 d . . .
C41 C 0.1478(7) 0.8178(4) 0.0518(3) 0.148(3) Uani 1 1 d . . .
H70A H 0.1193 0.7675 0.0672 0.223 Uiso 1 1 calc R . .
H70B H 0.2420 0.8296 0.0605 0.223 Uiso 1 1 calc R . .
H70C H 0.0987 0.8110 -0.0044 0.223 Uiso 1 1 calc R . .
C42 C 0.1621(5) 0.9681(3) 0.0764(3) 0.124(2) Uani 1 1 d . . .
H72A H 0.2537 0.9778 0.0790 0.187 Uiso 1 1 calc R . .
H72B H 0.1531 1.0146 0.1116 0.187 Uiso 1 1 calc R . .
H72C H 0.1052 0.9619 0.0218 0.187 Uiso 1 1 calc R . .
C43 C -0.0286(4) 0.8708(3) 0.0852(3) 0.1043(16) Uani 1 1 d . . .
H71A H -0.0611 0.8169 0.0932 0.156 Uiso 1 1 calc R . .
H71B H -0.0732 0.8712 0.0301 0.156 Uiso 1 1 calc R . .
H71C H -0.0462 0.9126 0.1211 0.156 Uiso 1 1 calc R . .
C44 C 0.1670(3) 0.78205(17) 0.35193(19) 0.0389(7) Uani 1 1 d . . .
H50A H 0.0710 0.7746 0.3357 0.047 Uiso 1 1 calc R . .
H50B H 0.2056 0.8067 0.4099 0.047 Uiso 1 1 calc R . .
C45 C 0.1927(2) 0.69772(17) 0.33426(17) 0.0339(7) Uani 1 1 d . . .
C46 C 0.1124(3) 0.63911(19) 0.26287(18) 0.0404(7) Uani 1 1 d . . .
H44A H 0.0426 0.6528 0.2274 0.049 Uiso 1 1 calc R . .
C47 C 0.1311(3) 0.56160(18) 0.24200(17) 0.0367(7) Uani 1 1 d . . .
C48 C 0.2342(3) 0.54316(17) 0.29752(16) 0.0348(7) Uani 1 1 d . . .
H10A H 0.2478 0.4907 0.2852 0.042 Uiso 1 1 calc R . .
C49 C 0.3174(2) 0.59847(16) 0.36989(16) 0.0301(6) Uani 1 1 d . . .
C50 C 0.2962(2) 0.67699(16) 0.38765(16) 0.0315(6) Uani 1 1 d . . .
C51 C 0.0470(3) 0.4968(2) 0.16235(18) 0.0477(8) Uani 1 1 d . . .
C52 C -0.0554(3) 0.5303(2) 0.1072(2) 0.0682(11) Uani 1 1 d . . .
H57A H -0.0096 0.5788 0.0954 0.102 Uiso 1 1 calc R . .
H57B H -0.1153 0.5449 0.1337 0.102 Uiso 1 1 calc R . .
H57C H -0.1057 0.4881 0.0576 0.102 Uiso 1 1 calc R . .
C53 C -0.0279(3) 0.4192(2) 0.1784(2) 0.0607(10) Uani 1 1 d . . .
H58A H 0.0352 0.3963 0.2118 0.091 Uiso 1 1 calc R . .
H58B H -0.0794 0.3786 0.1280 0.091 Uiso 1 1 calc R . .
H58C H -0.0870 0.4336 0.2058 0.091 Uiso 1 1 calc R . .
C54 C 0.1406(4) 0.4733(3) 0.1183(2) 0.0747(11) Uani 1 1 d . . .
H62A H 0.2031 0.4497 0.1512 0.112 Uiso 1 1 calc R . .
H62B H 0.1887 0.5223 0.1083 0.112 Uiso 1 1 calc R . .
H62C H 0.0885 0.4331 0.0677 0.112 Uiso 1 1 calc R . .
C55 C 0.4288(2) 0.57394(16) 0.42774(15) 0.0303(6) Uani 1 1 d . . .
H18A H 0.4963 0.6238 0.4641 0.036 Uiso 1 1 calc R . .
H18B H 0.3923 0.5421 0.4601 0.036 Uiso 1 1 calc R . .
C56 C 0.8077(2) 0.79909(16) 0.49071(15) 0.0302(6) Uani 1 1 d . . .
C57 C 0.7011(3) 0.81101(17) 0.51490(17) 0.0372(7) Uani 1 1 d . . .
H21A H 0.6242 0.7670 0.4999 0.045 Uiso 1 1 calc R . .
C58 C 0.7081(3) 0.88704(19) 0.56064(19) 0.0484(8) Uani 1 1 d . . .
H53A H 0.6361 0.8939 0.5765 0.058 Uiso 1 1 calc R . .
C59 C 0.8195(3) 0.9526(2) 0.58296(19) 0.0541(9) Uani 1 1 d . . .
H52A H 0.8234 1.0039 0.6139 0.065 Uiso 1 1 calc R . .
C60 C 0.9253(3) 0.94264(19) 0.55967(19) 0.0504(8) Uani 1 1 d . . .
H43A H 1.0009 0.9875 0.5739 0.061 Uiso 1 1 calc R . .
C61 C 0.9199(3) 0.86638(17) 0.51533(17) 0.0391(7) Uani 1 1 d . . .
H34A H 0.9938 0.8598 0.5015 0.047 Uiso 1 1 calc R . .
C62 C 0.9166(3) 0.64660(16) 0.49067(16) 0.0305(6) Uani 1 1 d . . .
C63 C 0.8740(3) 0.60249(18) 0.54115(17) 0.0411(7) Uani 1 1 d . . .
H40A H 0.7866 0.5957 0.5408 0.049 Uiso 1 1 calc R . .
C64 C 0.9593(3) 0.5686(2) 0.59183(19) 0.0513(8) Uani 1 1 d . . .
H48A H 0.9291 0.5385 0.6247 0.062 Uiso 1 1 calc R . .
C65 C 1.0882(3) 0.5795(2) 0.59357(19) 0.0520(9) Uani 1 1 d . . .
H56A H 1.1464 0.5578 0.6286 0.062 Uiso 1 1 calc R . .
C66 C 1.1324(3) 0.6222(2) 0.54399(19) 0.0506(8) Uani 1 1 d . . .
H49A H 1.2199 0.6287 0.5448 0.061 Uiso 1 1 calc R . .
C67 C 1.0469(3) 0.65542(18) 0.49304(18) 0.0407(7) Uani 1 1 d . . .
H39A H 1.0775 0.6844 0.4596 0.049 Uiso 1 1 calc R . .
O1 O 0.65038(16) 0.64505(10) 0.38854(10) 0.0292(4) Uani 1 1 d . . .
O2 O 0.86706(16) 0.71997(10) 0.35985(10) 0.0299(4) Uani 1 1 d . . .
O3 O 0.64429(18) 0.88881(12) 0.36094(12) 0.0436(5) Uani 1 1 d . . .
H3A H 0.5819 0.9012 0.3725 0.065 Uiso 1 1 calc R . .
O4 O 0.42718(19) 0.88975(12) 0.42147(12) 0.0460(5) Uani 1 1 d . . .
H4A H 0.5023 0.8882 0.4216 0.069 Uiso 1 1 calc R . .
O5 O 0.37808(17) 0.73177(11) 0.45996(11) 0.0388(5) Uani 1 1 d . . .
H5A H 0.3968 0.7790 0.4533 0.058 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
O1 Si1 O2 109.64(9) . . ?
O1 Si1 C62 114.31(11) . . ?
O2 Si1 C62 107.17(11) . . ?
O1 Si1 C56 106.04(10) . . ?
O2 Si1 C56 107.19(11) . . ?
C62 Si1 C56 112.29(12) . . ?
O1 C1 C2 117.2(2) . . ?
O1 C1 C6 121.3(2) . . ?
C2 C1 C6 121.4(2) . . ?
C3 C2 C1 118.0(2) . . ?
C3 C2 C55 120.6(2) . . ?
C1 C2 C55 120.9(2) . . ?
C2 C3 C4 123.5(3) . . ?
C2 C3 H33A 118.3 . . ?
C4 C3 H33A 118.3 . . ?
C5 C4 C3 115.5(2) . . ?
C5 C4 C7 122.8(2) . . ?
C3 C4 C7 121.7(2) . . ?
C6 C5 C4 123.9(3) . . ?
C6 C5 H22A 118.0 . . ?
C4 C5 H22A 118.0 . . ?
C5 C6 C1 117.4(2) . . ?
C5 C6 C11 119.2(2) . . ?
C1 C6 C11 123.4(2) . . ?
C8 C7 C9A 133.2(7) . . ?
C8 C7 C10A 59.6(5) . . ?
C9A C7 C10A 111.5(7) . . ?
C8 C7 C4 113.3(3) . . ?
C9A C7 C4 112.9(7) . . ?
C10A C7 C4 108.1(5) . . ?
C8 C7 C9 109.5(4) . . ?
C9A C7 C9 47.3(6) . . ?
C10A C7 C9 143.2(6) . . ?
C4 C7 C9 108.4(3) . . ?
C8 C7 C10 108.7(4) . . ?
C9A C7 C10 59.1(6) . . ?
C10A C7 C10 55.6(5) . . ?
C4 C7 C10 111.8(3) . . ?
C9 C7 C10 104.8(4) . . ?
C8 C7 C8A 44.6(4) . . ?
C9A C7 C8A 108.9(7) . . ?
C10A C7 C8A 102.7(6) . . ?
C4 C7 C8A 112.2(5) . . ?
C9 C7 C8A 68.0(5) . . ?
C10 C7 C8A 135.3(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
C7 C10 H10D 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7 C10A H10E 109.5 . . ?
C7 C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C7 C10A H10G 109.5 . . ?
H10E C10A H10G 109.5 . . ?
H10F C10A H10G 109.5 . . ?
C12 C11 C6 117.0(2) . . ?
C12 C11 H36A 108.0 . . ?
C6 C11 H36A 108.0 . . ?
C12 C11 H36B 108.0 . . ?
C6 C11 H36B 108.0 . . ?
H36A C11 H36B 107.3 . . ?
C13 C12 C17 117.8(2) . . ?
C13 C12 C11 121.2(2) . . ?
C17 C12 C11 121.0(2) . . ?
C12 C13 C14 122.3(3) . . ?
C12 C13 H28A 118.9 . . ?
C14 C13 H28A 118.9 . . ?
C15 C14 C13 117.0(3) . . ?
C15 C14 C18 122.5(3) . . ?
C13 C14 C18 120.5(3) . . ?
C14 C15 C16 122.9(3) . . ?
C14 C15 H30A 118.5 . . ?
C16 C15 H30A 118.5 . . ?
C17 C16 C15 117.6(2) . . ?
C17 C16 C22 121.6(2) . . ?
C15 C16 C22 120.8(2) . . ?
C12 C17 C16 122.4(2) . . ?
C12 C17 O2 118.7(2) . . ?
C16 C17 O2 119.0(2) . . ?
C19 C18 C21 110.7(4) . . ?
C19 C18 C14 109.8(3) . . ?
C21 C18 C14 113.0(3) . . ?
C19 C18 C20 108.7(5) . . ?
C21 C18 C20 107.1(4) . . ?
C14 C18 C20 107.4(3) . . ?
C18 C19 H69A 109.5 . . ?
C18 C19 H69B 109.5 . . ?
H69A C19 H69B 109.5 . . ?
C18 C19 H69C 109.5 . . ?
H69A C19 H69C 109.5 . . ?
H69B C19 H69C 109.5 . . ?
C18 C20 H67A 109.5 . . ?
C18 C20 H67B 109.5 . . ?
H67A C20 H67B 109.5 . . ?
C18 C20 H67C 109.5 . . ?
H67A C20 H67C 109.5 . . ?
H67B C20 H67C 109.5 . . ?
C18 C21 H65A 109.5 . . ?
C18 C21 H65B 109.5 . . ?
H65A C21 H65B 109.5 . . ?
C18 C21 H65C 109.5 . . ?
H65A C21 H65C 109.5 . . ?
H65B C21 H65C 109.5 . . ?
C16 C22 C23 116.2(2) . . ?
C16 C22 H35A 108.2 . . ?
C23 C22 H35A 108.2 . . ?
C16 C22 H35B 108.2 . . ?
C23 C22 H35B 108.2 . . ?
H35A C22 H35B 107.4 . . ?
C28 C23 C24 118.2(2) . . ?
C28 C23 C22 121.3(2) . . ?
C24 C23 C22 120.3(2) . . ?
C25 C24 C23 122.8(3) . . ?
C25 C24 H38A 118.6 . . ?
C23 C24 H38A 118.6 . . ?
C24 C25 C26 116.8(2) . . ?
C24 C25 C29 123.3(3) . . ?
C26 C25 C29 119.9(3) . . ?
C27 C26 C25 122.4(3) . . ?
C27 C26 H42A 118.8 . . ?
C25 C26 H42A 118.8 . . ?
C28 C27 C26 118.2(3) . . ?
C28 C27 C33 120.6(2) . . ?
C26 C27 C33 121.2(2) . . ?
C23 C28 O3 121.6(2) . . ?
C23 C28 C27 121.6(2) . . ?
O3 C28 C27 116.7(2) . . ?
C30 C29 C31 108.8(3) . . ?
C30 C29 C32 107.2(3) . . ?
C31 C29 C32 110.3(4) . . ?
C30 C29 C25 112.1(3) . . ?
C31 C29 C25 108.7(3) . . ?
C32 C29 C25 109.7(3) . . ?
C29 C30 H59A 109.5 . . ?
C29 C30 H59B 109.5 . . ?
H59A C30 H59B 109.5 . . ?
C29 C30 H59C 109.5 . . ?
H59A C30 H59C 109.5 . . ?
H59B C30 H59C 109.5 . . ?
C29 C31 H63A 109.5 . . ?
C29 C31 H63B 109.5 . . ?
H63A C31 H63B 109.5 . . ?
C29 C31 H63C 109.5 . . ?
H63A C31 H63C 109.5 . . ?
H63B C31 H63C 109.5 . . ?
C29 C32 H64A 109.5 . . ?
C29 C32 H64B 109.5 . . ?
H64A C32 H64B 109.5 . . ?
C29 C32 H64C 109.5 . . ?
H64A C32 H64C 109.5 . . ?
H64B C32 H64C 109.5 . . ?
C27 C33 C34 114.1(3) . . ?
C27 C33 H46A 108.7 . . ?
C34 C33 H46A 108.7 . . ?
C27 C33 H46B 108.7 . . ?
C34 C33 H46B 108.7 . . ?
H46A C33 H46B 107.6 . . ?
C35 C34 C39 117.4(3) . . ?
C35 C34 C33 119.7(3) . . ?
C39 C34 C33 123.0(3) . . ?
C36 C35 C34 123.4(3) . . ?
C36 C35 H47A 118.3 . . ?
C34 C35 H47A 118.3 . . ?
C35 C36 C37 116.3(3) . . ?
C35 C36 C40 122.7(3) . . ?
C37 C36 C40 120.9(3) . . ?
C38 C37 C36 123.0(3) . . ?
C38 C37 H41A 118.5 . . ?
C36 C37 H41A 118.5 . . ?
C37 C38 C39 117.8(3) . . ?
C37 C38 C44 120.9(3) . . ?
C39 C38 C44 121.3(3) . . ?
C38 C39 O4 117.2(2) . . ?
C38 C39 C34 121.7(3) . . ?
O4 C39 C34 121.0(3) . . ?
C41 C40 C42 109.4(4) . . ?
C41 C40 C43 108.4(4) . . ?
C42 C40 C43 106.7(3) . . ?
C41 C40 C36 107.9(3) . . ?
C42 C40 C36 112.7(4) . . ?
C43 C40 C36 111.8(3) . . ?
C40 C41 H70A 109.5 . . ?
C40 C41 H70B 109.5 . . ?
H70A C41 H70B 109.5 . . ?
C40 C41 H70C 109.5 . . ?
H70A C41 H70C 109.5 . . ?
H70B C41 H70C 109.5 . . ?
C40 C42 H72A 109.5 . . ?
C40 C42 H72B 109.5 . . ?
H72A C42 H72B 109.5 . . ?
C40 C42 H72C 109.5 . . ?
H72A C42 H72C 109.5 . . ?
H72B C42 H72C 109.5 . . ?
C40 C43 H71A 109.5 . . ?
C40 C43 H71B 109.5 . . ?
H71A C43 H71B 109.5 . . ?
C40 C43 H71C 109.5 . . ?
H71A C43 H71C 109.5 . . ?
H71B C43 H71C 109.5 . . ?
C38 C44 C45 113.8(2) . . ?
C38 C44 H50A 108.8 . . ?
C45 C44 H50A 108.8 . . ?
C38 C44 H50B 108.8 . . ?
C45 C44 H50B 108.8 . . ?
H50A C44 H50B 107.7 . . ?
C46 C45 C50 118.6(3) . . ?
C46 C45 C44 119.6(2) . . ?
C50 C45 C44 121.9(3) . . ?
C47 C46 C45 122.9(3) . . ?
C47 C46 H44A 118.6 . . ?
C45 C46 H44A 118.6 . . ?
C46 C47 C48 116.6(3) . . ?
C46 C47 C51 124.0(2) . . ?
C48 C47 C51 119.4(3) . . ?
C49 C48 C47 123.5(3) . . ?
C49 C48 H10A 118.3 . . ?
C47 C48 H10A 118.3 . . ?
C48 C49 C50 117.8(2) . . ?
C48 C49 C55 120.5(2) . . ?
C50 C49 C55 121.7(2) . . ?
O5 C50 C45 121.4(2) . . ?
O5 C50 C49 117.9(2) . . ?
C45 C50 C49 120.7(2) . . ?
C53 C51 C47 110.2(2) . . ?
C53 C51 C52 108.3(3) . . ?
C47 C51 C52 111.8(3) . . ?
C53 C51 C54 109.2(3) . . ?
C47 C51 C54 108.8(2) . . ?
C52 C51 C54 108.4(3) . . ?
C51 C52 H57A 109.5 . . ?
C51 C52 H57B 109.5 . . ?
H57A C52 H57B 109.5 . . ?
C51 C52 H57C 109.5 . . ?
H57A C52 H57C 109.5 . . ?
H57B C52 H57C 109.5 . . ?
C51 C53 H58A 109.5 . . ?
C51 C53 H58B 109.5 . . ?
H58A C53 H58B 109.5 . . ?
C51 C53 H58C 109.5 . . ?
H58A C53 H58C 109.5 . . ?
H58B C53 H58C 109.5 . . ?
C51 C54 H62A 109.5 . . ?
C51 C54 H62B 109.5 . . ?
H62A C54 H62B 109.5 . . ?
C51 C54 H62C 109.5 . . ?
H62A C54 H62C 109.5 . . ?
H62B C54 H62C 109.5 . . ?
C2 C55 C49 110.4(2) . . ?
C2 C55 H18A 109.6 . . ?
C49 C55 H18A 109.6 . . ?
C2 C55 H18B 109.6 . . ?
C49 C55 H18B 109.6 . . ?
H18A C55 H18B 108.1 . . ?
C61 C56 C57 117.2(2) . . ?
C61 C56 Si1 119.3(2) . . ?
C57 C56 Si1 123.5(2) . . ?
C58 C57 C56 120.8(3) . . ?
C58 C57 H21A 119.6 . . ?
C56 C57 H21A 119.6 . . ?
C59 C58 C57 120.6(3) . . ?
C59 C58 H53A 119.7 . . ?
C57 C58 H53A 119.7 . . ?
C58 C59 C60 119.7(3) . . ?
C58 C59 H52A 120.1 . . ?
C60 C59 H52A 120.1 . . ?
C59 C60 C61 119.9(3) . . ?
C59 C60 H43A 120.1 . . ?
C61 C60 H43A 120.1 . . ?
C60 C61 C56 121.7(3) . . ?
C60 C61 H34A 119.1 . . ?
C56 C61 H34A 119.1 . . ?
C67 C62 C63 117.8(2) . . ?
C67 C62 Si1 121.5(2) . . ?
C63 C62 Si1 120.5(2) . . ?
C64 C63 C62 121.0(3) . . ?
C64 C63 H40A 119.5 . . ?
C62 C63 H40A 119.5 . . ?
C65 C64 C63 119.8(3) . . ?
C65 C64 H48A 120.1 . . ?
C63 C64 H48A 120.1 . . ?
C64 C65 C66 120.4(3) . . ?
C64 C65 H56A 119.8 . . ?
C66 C65 H56A 119.8 . . ?
C65 C66 C67 119.8(3) . . ?
C65 C66 H49A 120.1 . . ?
C67 C66 H49A 120.1 . . ?
C66 C67 C62 121.3(3) . . ?
C66 C67 H39A 119.4 . . ?
C62 C67 H39A 119.4 . . ?
C1 O1 Si1 130.61(15) . . ?
C17 O2 Si1 121.93(15) . . ?
C28 O3 H3A 109.5 . . ?
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 O1 1.6454(18) . ?
Si1 O2 1.6590(19) . ?
Si1 C62 1.856(3) . ?
Si1 C56 1.858(3) . ?
C1 O1 1.395(3) . ?
C1 C2 1.402(4) . ?
C1 C6 1.403(4) . ?
C2 C3 1.392(4) . ?
C2 C55 1.517(4) . ?
C3 C4 1.407(4) . ?
C3 H33A 0.9400 . ?
C4 C5 1.401(4) . ?
C4 C7 1.530(4) . ?
C5 C6 1.399(4) . ?
C5 H22A 0.9400 . ?
C6 C11 1.530(4) . ?
C7 C8 1.495(6) . ?
C7 C9A 1.478(10) . ?
C7 C10A 1.534(9) . ?
C7 C9 1.539(6) . ?
C7 C10 1.535(6) . ?
C7 C8A 1.548(9) . ?
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 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A H8AC 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A H9AC 0.9700 . ?
C10A H10E 0.9700 . ?
C10A H10F 0.9700 . ?
C10A H10G 0.9700 . ?
C11 C12 1.527(4) . ?
C11 H36A 0.9800 . ?
C11 H36B 0.9800 . ?
C12 C13 1.388(4) . ?
C12 C17 1.392(4) . ?
C13 C14 1.413(4) . ?
C13 H28A 0.9400 . ?
C14 C15 1.385(4) . ?
C14 C18 1.538(4) . ?
C15 C16 1.394(4) . ?
C15 H30A 0.9400 . ?
C16 C17 1.394(4) . ?
C16 C22 1.522(4) . ?
C17 O2 1.407(3) . ?
C18 C19 1.487(6) . ?
C18 C21 1.517(5) . ?
C18 C20 1.582(7) . ?
C19 H69A 0.9700 . ?
C19 H69B 0.9700 . ?
C19 H69C 0.9700 . ?
C20 H67A 0.9700 . ?
C20 H67B 0.9700 . ?
C20 H67C 0.9700 . ?
C21 H65A 0.9700 . ?
C21 H65B 0.9700 . ?
C21 H65C 0.9700 . ?
C22 C23 1.525(3) . ?
C22 H35A 0.9800 . ?
C22 H35B 0.9800 . ?
C23 C28 1.388(4) . ?
C23 C24 1.402(4) . ?
C24 C25 1.387(4) . ?
C24 H38A 0.9400 . ?
C25 C26 1.408(4) . ?
C25 C29 1.548(4) . ?
C26 C27 1.398(4) . ?
C26 H42A 0.9400 . ?
C27 C28 1.395(4) . ?
C27 C33 1.516(4) . ?
C28 O3 1.393(3) . ?
C29 C30 1.522(5) . ?
C29 C31 1.532(5) . ?
C29 C32 1.533(5) . ?
C30 H59A 0.9700 . ?
C30 H59B 0.9700 . ?
C30 H59C 0.9700 . ?
C31 H63A 0.9700 . ?
C31 H63B 0.9700 . ?
C31 H63C 0.9700 . ?
C32 H64A 0.9700 . ?
C32 H64B 0.9700 . ?
C32 H64C 0.9700 . ?
C33 C34 1.525(4) . ?
C33 H46A 0.9800 . ?
C33 H46B 0.9800 . ?
C34 C35 1.398(4) . ?
C34 C39 1.399(4) . ?
C35 C36 1.393(5) . ?
C35 H47A 0.9400 . ?
C36 C37 1.401(4) . ?
C36 C40 1.539(5) . ?
C37 C38 1.394(4) . ?
C37 H41A 0.9400 . ?
C38 C39 1.398(4) . ?
C38 C44 1.521(4) . ?
C39 O4 1.399(3) . ?
C40 C41 1.527(6) . ?
C40 C42 1.529(6) . ?
C40 C43 1.534(5) . ?
C41 H70A 0.9700 . ?
C41 H70B 0.9700 . ?
C41 H70C 0.9700 . ?
C42 H72A 0.9700 . ?
C42 H72B 0.9700 . ?
C42 H72C 0.9700 . ?
C43 H71A 0.9700 . ?
C43 H71B 0.9700 . ?
C43 H71C 0.9700 . ?
C44 C45 1.524(4) . ?
C44 H50A 0.9800 . ?
C44 H50B 0.9800 . ?
C45 C46 1.396(4) . ?
C45 C50 1.406(4) . ?
C46 C47 1.387(4) . ?
C46 H44A 0.9400 . ?
C47 C48 1.401(4) . ?
C47 C51 1.542(4) . ?
C48 C49 1.392(4) . ?
C48 H10A 0.9400 . ?
C49 C50 1.408(4) . ?
C49 C55 1.537(3) . ?
C50 O5 1.384(3) . ?
C51 C53 1.535(4) . ?
C51 C52 1.542(4) . ?
C51 C54 1.550(5) . ?
C52 H57A 0.9700 . ?
C52 H57B 0.9700 . ?
C52 H57C 0.9700 . ?
C53 H58A 0.9700 . ?
C53 H58B 0.9700 . ?
C53 H58C 0.9700 . ?
C54 H62A 0.9700 . ?
C54 H62B 0.9700 . ?
C54 H62C 0.9700 . ?
C55 H18A 0.9800 . ?
C55 H18B 0.9800 . ?
C56 C61 1.397(4) . ?
C56 C57 1.406(4) . ?
C57 C58 1.388(4) . ?
C57 H21A 0.9400 . ?
C58 C59 1.378(4) . ?
C58 H53A 0.9400 . ?
C59 C60 1.381(4) . ?
C59 H52A 0.9400 . ?
C60 C61 1.386(4) . ?
C60 H43A 0.9400 . ?
C61 H34A 0.9400 . ?
C62 C67 1.394(4) . ?
C62 C63 1.405(4) . ?
C63 C64 1.395(4) . ?
C63 H40A 0.9400 . ?
C64 C65 1.379(5) . ?
C64 H48A 0.9400 . ?
C65 C66 1.385(4) . ?
C65 H56A 0.9400 . ?
C66 C67 1.391(4) . ?
C66 H49A 0.9400 . ?
C67 H39A 0.9400 . ?
O3 H3A 0.8300 . ?
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 -175.7(2) . . . . ?
C6 C1 C2 C3 7.0(4) . . . . ?
O1 C1 C2 C55 11.6(3) . . . . ?
C6 C1 C2 C55 -165.7(2) . . . . ?
C1 C2 C3 C4 -4.4(4) . . . . ?
C55 C2 C3 C4 168.4(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C2 C3 C4 C7 -177.6(2) . . . . ?
C3 C4 C5 C6 3.0(4) . . . . ?
C7 C4 C5 C6 -179.9(2) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C4 C5 C6 C11 179.5(2) . . . . ?
O1 C1 C6 C5 178.2(2) . . . . ?
C2 C1 C6 C5 -4.6(4) . . . . ?
O1 C1 C6 C11 -1.8(4) . . . . ?
C2 C1 C6 C11 175.4(2) . . . . ?
C5 C4 C7 C8 145.7(4) . . . . ?
C3 C4 C7 C8 -37.4(4) . . . . ?
C5 C4 C7 C9A -42.1(7) . . . . ?
C3 C4 C7 C9A 134.9(7) . . . . ?
C5 C4 C7 C10A 81.8(5) . . . . ?
C3 C4 C7 C10A -101.3(5) . . . . ?
C5 C4 C7 C9 -92.6(4) . . . . ?
C3 C4 C7 C9 84.3(4) . . . . ?
C5 C4 C7 C10 22.4(4) . . . . ?
C3 C4 C7 C10 -160.7(3) . . . . ?
C5 C4 C7 C8A -165.7(5) . . . . ?
C3 C4 C7 C8A 11.2(6) . . . . ?
C5 C6 C11 C12 129.1(3) . . . . ?
C1 C6 C11 C12 -50.9(3) . . . . ?
C6 C11 C12 C13 -84.8(3) . . . . ?
C6 C11 C12 C17 97.9(3) . . . . ?
C17 C12 C13 C14 0.6(4) . . . . ?
C11 C12 C13 C14 -176.8(3) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C12 C13 C14 C18 179.1(3) . . . . ?
C13 C14 C15 C16 -0.9(4) . . . . ?
C18 C14 C15 C16 -179.4(3) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C14 C15 C16 C22 176.9(3) . . . . ?
C13 C12 C17 C16 -1.5(4) . . . . ?
C11 C12 C17 C16 175.9(2) . . . . ?
C13 C12 C17 O2 179.6(2) . . . . ?
C11 C12 C17 O2 -3.0(4) . . . . ?
C15 C16 C17 C12 1.1(4) . . . . ?
C22 C16 C17 C12 -175.7(2) . . . . ?
C15 C16 C17 O2 -179.9(2) . . . . ?
C22 C16 C17 O2 3.2(4) . . . . ?
C15 C14 C18 C19 -125.5(4) . . . . ?
C13 C14 C18 C19 56.1(5) . . . . ?
C15 C14 C18 C21 -1.5(5) . . . . ?
C13 C14 C18 C21 -179.9(3) . . . . ?
C15 C14 C18 C20 116.4(4) . . . . ?
C13 C14 C18 C20 -62.0(4) . . . . ?
C17 C16 C22 C23 -145.4(2) . . . . ?
C15 C16 C22 C23 37.8(4) . . . . ?
C16 C22 C23 C28 74.0(3) . . . . ?
C16 C22 C23 C24 -110.7(3) . . . . ?
C28 C23 C24 C25 1.4(4) . . . . ?
C22 C23 C24 C25 -174.1(3) . . . . ?
C23 C24 C25 C26 -1.4(4) . . . . ?
C23 C24 C25 C29 176.0(3) . . . . ?
C24 C25 C26 C27 0.8(4) . . . . ?
C29 C25 C26 C27 -176.7(3) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
C25 C26 C27 C33 178.6(3) . . . . ?
C24 C23 C28 O3 -178.4(2) . . . . ?
C22 C23 C28 O3 -3.0(4) . . . . ?
C24 C23 C28 C27 -0.7(4) . . . . ?
C22 C23 C28 C27 174.7(3) . . . . ?
C26 C27 C28 C23 0.2(4) . . . . ?
C33 C27 C28 C23 -178.6(3) . . . . ?
C26 C27 C28 O3 177.9(2) . . . . ?
C33 C27 C28 O3 -0.8(4) . . . . ?
C24 C25 C29 C30 5.4(5) . . . . ?
C26 C25 C29 C30 -177.3(3) . . . . ?
C24 C25 C29 C31 -114.9(4) . . . . ?
C26 C25 C29 C31 62.4(4) . . . . ?
C24 C25 C29 C32 124.4(4) . . . . ?
C26 C25 C29 C32 -58.4(4) . . . . ?
C28 C27 C33 C34 -67.0(4) . . . . ?
C26 C27 C33 C34 114.3(3) . . . . ?
C27 C33 C34 C35 -68.8(3) . . . . ?
C27 C33 C34 C39 112.0(3) . . . . ?
C39 C34 C35 C36 1.5(4) . . . . ?
C33 C34 C35 C36 -177.8(3) . . . . ?
C34 C35 C36 C37 3.2(4) . . . . ?
C34 C35 C36 C40 -172.8(3) . . . . ?
C35 C36 C37 C38 -3.9(4) . . . . ?
C40 C36 C37 C38 172.2(3) . . . . ?
C36 C37 C38 C39 -0.2(4) . . . . ?
C36 C37 C38 C44 -179.9(3) . . . . ?
C37 C38 C39 O4 -175.8(2) . . . . ?
C44 C38 C39 O4 3.9(4) . . . . ?
C37 C38 C39 C34 5.3(4) . . . . ?
C44 C38 C39 C34 -174.9(2) . . . . ?
C35 C34 C39 C38 -5.9(4) . . . . ?
C33 C34 C39 C38 173.3(3) . . . . ?
C35 C34 C39 O4 175.2(2) . . . . ?
C33 C34 C39 O4 -5.5(4) . . . . ?
C35 C36 C40 C41 97.3(5) . . . . ?
C37 C36 C40 C41 -78.6(5) . . . . ?
C35 C36 C40 C42 -23.5(5) . . . . ?
C37 C36 C40 C42 160.6(4) . . . . ?
C35 C36 C40 C43 -143.6(4) . . . . ?
C37 C36 C40 C43 40.5(5) . . . . ?
C37 C38 C44 C45 87.8(3) . . . . ?
C39 C38 C44 C45 -91.9(3) . . . . ?
C38 C44 C45 C46 -80.3(3) . . . . ?
C38 C44 C45 C50 99.2(3) . . . . ?
C50 C45 C46 C47 -0.6(4) . . . . ?
C44 C45 C46 C47 178.9(2) . . . . ?
C45 C46 C47 C48 1.5(4) . . . . ?
C45 C46 C47 C51 -177.8(3) . . . . ?
C46 C47 C48 C49 -1.1(4) . . . . ?
C51 C47 C48 C49 178.2(3) . . . . ?
C47 C48 C49 C50 -0.1(4) . . . . ?
C47 C48 C49 C55 -179.8(2) . . . . ?
C46 C45 C50 O5 -179.0(2) . . . . ?
C44 C45 C50 O5 1.6(4) . . . . ?
C46 C45 C50 C49 -0.7(4) . . . . ?
C44 C45 C50 C49 179.8(2) . . . . ?
C48 C49 C50 O5 179.4(2) . . . . ?
C55 C49 C50 O5 -1.0(4) . . . . ?
C48 C49 C50 C45 1.1(4) . . . . ?
C55 C49 C50 C45 -179.2(2) . . . . ?
C46 C47 C51 C53 -117.7(3) . . . . ?
C48 C47 C51 C53 63.0(4) . . . . ?
C46 C47 C51 C52 2.8(4) . . . . ?
C48 C47 C51 C52 -176.5(3) . . . . ?
C46 C47 C51 C54 122.6(3) . . . . ?
C48 C47 C51 C54 -56.7(4) . . . . ?
C3 C2 C55 C49 -87.9(3) . . . . ?
C1 C2 C55 C49 84.6(3) . . . . ?
C48 C49 C55 C2 38.2(3) . . . . ?
C50 C49 C55 C2 -141.5(2) . . . . ?
O1 Si1 C56 C61 -162.4(2) . . . . ?
O2 Si1 C56 C61 -45.4(2) . . . . ?
C62 Si1 C56 C61 72.1(2) . . . . ?
O1 Si1 C56 C57 18.8(2) . . . . ?
O2 Si1 C56 C57 135.9(2) . . . . ?
C62 Si1 C56 C57 -106.7(2) . . . . ?
C61 C56 C57 C58 0.6(4) . . . . ?
Si1 C56 C57 C58 179.4(2) . . . . ?
C56 C57 C58 C59 0.3(5) . . . . ?
C57 C58 C59 C60 0.0(5) . . . . ?
C58 C59 C60 C61 -1.2(5) . . . . ?
C59 C60 C61 C56 2.3(5) . . . . ?
C57 C56 C61 C60 -1.9(4) . . . . ?
Si1 C56 C61 C60 179.2(2) . . . . ?
O1 Si1 C62 C67 143.9(2) . . . . ?
O2 Si1 C62 C67 22.2(3) . . . . ?
C56 Si1 C62 C67 -95.2(2) . . . . ?
O1 Si1 C62 C63 -41.8(3) . . . . ?
O2 Si1 C62 C63 -163.5(2) . . . . ?
C56 Si1 C62 C63 79.1(2) . . . . ?
C67 C62 C63 C64 -0.1(4) . . . . ?
Si1 C62 C63 C64 -174.6(2) . . . . ?
C62 C63 C64 C65 1.0(5) . . . . ?
C63 C64 C65 C66 -1.5(5) . . . . ?
C64 C65 C66 C67 1.0(5) . . . . ?
C65 C66 C67 C62 0.0(5) . . . . ?
C63 C62 C67 C66 -0.4(4) . . . . ?
Si1 C62 C67 C66 174.0(2) . . . . ?
C2 C1 O1 Si1 130.7(2) . . . . ?
C6 C1 O1 Si1 -52.0(3) . . . . ?
O2 Si1 O1 C1 85.0(2) . . . . ?
C62 Si1 O1 C1 -35.4(2) . . . . ?
C56 Si1 O1 C1 -159.6(2) . . . . ?
C12 C17 O2 Si1 -69.0(3) . . . . ?
C16 C17 O2 Si1 112.1(2) . . . . ?
O1 Si1 O2 C17 14.2(2) . . . . ?
C62 Si1 O2 C17 138.74(18) . . . . ?
C56 Si1 O2 C17 -100.52(19) . . . . ?
loop_
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1 PubChem 102296055
