#------------------------------------------------------------------------------
#$Date: 2022-06-17 01:56:31 +0300 (Fri, 17 Jun 2022) $
#$Revision: 276073 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/05/7710516.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_7710516
loop_
_publ_author_name
'Wohltmann, Wiebke Marie'
'Schmidtmann, Marc'
'Müller, Thomas'
_publ_section_title
;
 Covalent triflates as synthons for silolyl- and germolyl cations
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01446G
_journal_year                    2022
_chemical_formula_structural
'[SiC4(C6H5)2(Si(CH3)3)2(OP(C2H5)3)(C6H5)] [CF3SO3] *C6D6'
_chemical_formula_sum            'C41 H48 D6 F3 O4 P S Si3'
_chemical_formula_weight         821.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-03 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                113.086(2)
_cell_angle_beta                 90.170(2)
_cell_angle_gamma                92.016(3)
_cell_formula_units_Z            4
_cell_length_a                   11.0788(5)
_cell_length_b                   20.4400(10)
_cell_length_c                   20.8154(9)
_cell_measurement_reflns_used    5539
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.62
_cell_measurement_theta_min      2.35
_cell_volume                     4332.8(4)
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44671
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.495
_diffrn_reflns_theta_min         2.308
_diffrn_source                   'I\mS microfocus'
_exptl_absorpt_coefficient_mu    2.233
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.873877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS-2012/1 (Sheldrick)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       plate
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         44671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+11.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.1972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                36780
_reflns_number_total             44671
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01446g3.cif
_cod_data_source_block           ww151_5
_cod_database_code               7710516
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.859
_shelx_estimated_absorpt_t_max   0.957
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 1.14067(11) 0.61440(6) 0.70449(7) 0.0197(3) Uani 1 1 d . . . . .
Si1 Si 1.03433(11) 0.76514(7) 0.75825(7) 0.0175(3) Uani 1 1 d . . . . .
Si2 Si 0.95939(12) 0.76693(7) 0.60349(7) 0.0203(3) Uani 1 1 d . . . . .
Si3 Si 0.94797(12) 0.76638(8) 0.91361(7) 0.0239(3) Uani 1 1 d . . . . .
O1 O 1.1268(3) 0.69665(17) 0.73358(18) 0.0215(7) Uani 1 1 d . . . . .
C1 C 0.9249(4) 0.7624(2) 0.6897(2) 0.0172(9) Uani 1 1 d . . . . .
C2 C 0.8150(4) 0.7685(2) 0.7208(3) 0.0200(10) Uani 1 1 d . . . . .
C3 C 0.8145(4) 0.7688(2) 0.7945(3) 0.0184(9) Uani 1 1 d . . . . .
C4 C 0.9228(4) 0.7650(2) 0.8243(3) 0.0201(10) Uani 1 1 d . . . . .
C5 C 0.6982(4) 0.7777(3) 0.6901(3) 0.0236(11) Uani 1 1 d . . . . .
C6 C 0.6473(5) 0.8439(3) 0.7141(3) 0.0339(13) Uani 1 1 d . . . . .
H6 H 0.686700 0.883013 0.750424 0.041 Uiso 1 1 calc R U . . .
C7 C 0.5392(5) 0.8536(4) 0.6855(4) 0.0467(17) Uani 1 1 d . . . . .
H7 H 0.506448 0.899515 0.701693 0.056 Uiso 1 1 calc R U . . .
C8 C 0.4797(5) 0.7975(4) 0.6343(4) 0.0468(18) Uani 1 1 d . . . . .
H8 H 0.405257 0.803984 0.615220 0.056 Uiso 1 1 calc R U . . .
C9 C 0.5287(6) 0.7318(4) 0.6107(4) 0.0462(18) Uani 1 1 d . . . . .
H9 H 0.486942 0.692648 0.575514 0.055 Uiso 1 1 calc R U . . .
C10 C 0.6397(5) 0.7209(3) 0.6376(3) 0.0309(13) Uani 1 1 d . . . . .
H10 H 0.673759 0.675279 0.619908 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6953(4) 0.7723(3) 0.8295(3) 0.0220(10) Uani 1 1 d . . . . .
C12 C 0.6555(5) 0.8372(3) 0.8757(3) 0.0328(13) Uani 1 1 d . . . . .
H12 H 0.701332 0.879771 0.883110 0.039 Uiso 1 1 calc R U . . .
C13 C 0.5482(5) 0.8398(4) 0.9111(3) 0.0414(16) Uani 1 1 d . . . . .
H13 H 0.520724 0.884278 0.942555 0.050 Uiso 1 1 calc R U . . .
C14 C 0.4822(5) 0.7786(4) 0.9010(3) 0.0421(16) Uani 1 1 d . . . . .
H14 H 0.409765 0.780544 0.925940 0.051 Uiso 1 1 calc R U . . .
C15 C 0.5206(5) 0.7146(4) 0.8549(4) 0.0402(15) Uani 1 1 d . . . . .
H15 H 0.473868 0.672297 0.847511 0.048 Uiso 1 1 calc R U . . .
C16 C 0.6276(5) 0.7108(3) 0.8187(3) 0.0300(12) Uani 1 1 d . . . . .
H16 H 0.653716 0.666115 0.786766 0.036 Uiso 1 1 calc R U . . .
C17 C 1.1260(5) 0.7807(3) 0.6006(3) 0.0294(12) Uani 1 1 d . . . . .
H17A H 1.152608 0.824013 0.640325 0.044 Uiso 1 1 calc R U . . .
H17B H 1.146835 0.785627 0.556925 0.044 Uiso 1 1 calc R U . . .
H17C H 1.166235 0.739776 0.602980 0.044 Uiso 1 1 calc R U . . .
C18 C 0.8847(6) 0.8439(3) 0.5962(4) 0.0435(16) Uani 1 1 d . . . . .
H18A H 0.796959 0.834821 0.592650 0.065 Uiso 1 1 calc R U . . .
H18B H 0.913052 0.850352 0.554489 0.065 Uiso 1 1 calc R U . . .
H18C H 0.904663 0.886995 0.637748 0.065 Uiso 1 1 calc R U . . .
C19 C 0.9137(5) 0.6822(3) 0.5297(3) 0.0327(13) Uani 1 1 d . . . . .
H19A H 0.935038 0.685512 0.485401 0.049 Uiso 1 1 calc R U . . .
H19B H 0.826252 0.673544 0.530532 0.049 Uiso 1 1 calc R U . . .
H19C H 0.955750 0.642791 0.534303 0.049 Uiso 1 1 calc R U . . .
C20 C 1.1141(4) 0.7601(3) 0.9251(3) 0.0287(12) Uani 1 1 d . . . . .
H20A H 1.157414 0.798886 0.917258 0.043 Uiso 1 1 calc R U . . .
H20B H 1.140623 0.714294 0.891435 0.043 Uiso 1 1 calc R U . . .
H20C H 1.131329 0.763863 0.972666 0.043 Uiso 1 1 calc R U . . .
C21 C 0.8998(5) 0.8520(4) 0.9830(3) 0.0405(15) Uani 1 1 d . . . . .
H21A H 0.811508 0.853572 0.982244 0.061 Uiso 1 1 calc R U . . .
H21B H 0.935223 0.892221 0.974127 0.061 Uiso 1 1 calc R U . . .
H21C H 0.927487 0.854949 1.028837 0.061 Uiso 1 1 calc R U . . .
C22 C 0.8623(5) 0.6906(3) 0.9228(3) 0.0362(14) Uani 1 1 d . . . . .
H22A H 0.882940 0.646022 0.884622 0.054 Uiso 1 1 calc R U . . .
H22B H 0.775454 0.697375 0.920854 0.054 Uiso 1 1 calc R U . . .
H22C H 0.883454 0.688413 0.967618 0.054 Uiso 1 1 calc R U . . .
C23 C 1.1373(4) 0.8454(3) 0.7895(3) 0.0215(10) Uani 1 1 d . . . . .
C24 C 1.2612(4) 0.8434(3) 0.7988(3) 0.0248(11) Uani 1 1 d . . . . .
H24 H 1.297112 0.798963 0.788355 0.030 Uiso 1 1 calc R U . . .
C25 C 1.3336(5) 0.9058(3) 0.8231(3) 0.0318(13) Uani 1 1 d . . . . .
H25 H 1.418176 0.903195 0.828746 0.038 Uiso 1 1 calc R U . . .
C26 C 1.2846(5) 0.9709(3) 0.8389(3) 0.0341(13) Uani 1 1 d . . . . .
H26 H 1.334198 1.013281 0.856230 0.041 Uiso 1 1 calc R U . . .
C27 C 1.1609(6) 0.9738(3) 0.8292(4) 0.0410(15) Uani 1 1 d . . . . .
H27 H 1.126072 1.018517 0.839366 0.049 Uiso 1 1 calc R U . . .
C28 C 1.0877(5) 0.9122(3) 0.8050(3) 0.0350(14) Uani 1 1 d . . . . .
H28 H 1.003387 0.915156 0.798693 0.042 Uiso 1 1 calc R U . . .
C29 C 1.1069(5) 0.5756(3) 0.6134(3) 0.0269(11) Uani 1 1 d . . . . .
H29A H 1.019849 0.580049 0.605629 0.032 Uiso 1 1 calc R U . . .
H29B H 1.153293 0.601891 0.589864 0.032 Uiso 1 1 calc R U . . .
C30 C 1.1379(6) 0.4963(3) 0.5807(3) 0.0415(15) Uani 1 1 d . . . . .
H30A H 1.098207 0.471053 0.606841 0.062 Uiso 1 1 calc R U . . .
H30B H 1.225581 0.492201 0.582745 0.062 Uiso 1 1 calc R U . . .
H30C H 1.109646 0.475357 0.531961 0.062 Uiso 1 1 calc R U . . .
C31 C 1.0449(5) 0.5772(3) 0.7501(3) 0.0281(11) Uani 1 1 d . . . . .
H31A H 1.070190 0.528376 0.740924 0.034 Uiso 1 1 calc R U . . .
H31B H 1.055051 0.605730 0.800811 0.034 Uiso 1 1 calc R U . . .
C32 C 0.9111(5) 0.5739(3) 0.7298(3) 0.0361(13) Uani 1 1 d . . . . .
H32A H 0.861552 0.564425 0.764379 0.054 Uiso 1 1 calc R U . . .
H32B H 0.896226 0.535796 0.683670 0.054 Uiso 1 1 calc R U . . .
H32C H 0.889776 0.619523 0.728480 0.054 Uiso 1 1 calc R U . . .
C33 C 1.2938(5) 0.6015(3) 0.7197(3) 0.0303(12) Uani 1 1 d . . . . .
H33A H 1.311773 0.624232 0.770471 0.036 Uiso 1 1 calc R U . . .
H33B H 1.305893 0.549839 0.704466 0.036 Uiso 1 1 calc R U . . .
C34 C 1.3820(5) 0.6319(3) 0.6816(3) 0.0349(13) Uani 1 1 d . . . . .
H34A H 1.370414 0.682983 0.696274 0.052 Uiso 1 1 calc R U . . .
H34B H 1.367496 0.607871 0.631112 0.052 Uiso 1 1 calc R U . . .
H34C H 1.464960 0.624360 0.692924 0.052 Uiso 1 1 calc R U . . .
P2 P 0.64920(11) 0.39375(6) 0.79377(7) 0.0187(3) Uani 1 1 d . . . . .
Si4 Si 0.54159(11) 0.24148(7) 0.73884(7) 0.0183(3) Uani 1 1 d . . . . .
Si5 Si 0.47082(12) 0.24363(7) 0.89613(7) 0.0207(3) Uani 1 1 d . . . . .
Si6 Si 0.44999(12) 0.23538(8) 0.58312(7) 0.0270(3) Uani 1 1 d . . . . .
O2 O 0.6430(3) 0.31040(17) 0.76023(18) 0.0210(7) Uani 1 1 d . . . . .
C35 C 0.4358(4) 0.2501(2) 0.8106(3) 0.0185(10) Uani 1 1 d . . . . .
C36 C 0.3247(4) 0.2502(3) 0.7823(3) 0.0217(10) Uani 1 1 d . . . . .
C37 C 0.3191(4) 0.2470(3) 0.7085(3) 0.0240(11) Uani 1 1 d . . . . .
C38 C 0.4266(4) 0.2420(3) 0.6745(3) 0.0224(10) Uani 1 1 d . . . . .
C39 C 0.2087(5) 0.2515(3) 0.8187(3) 0.0304(12) Uani 1 1 d . . . . .
C40 C 0.1372(5) 0.1891(4) 0.8014(4) 0.0478(17) Uani 1 1 d . . . . .
H40 H 0.160620 0.145615 0.766059 0.057 Uiso 1 1 calc R U . . .
C41 C 0.0294(6) 0.1927(6) 0.8380(4) 0.066(3) Uani 1 1 d . . . . .
H41 H -0.019694 0.150601 0.827562 0.079 Uiso 1 1 calc R U . . .
C42 C -0.0062(6) 0.2543(5) 0.8876(4) 0.060(2) Uani 1 1 d . . . . .
H42 H -0.080384 0.255233 0.910666 0.072 Uiso 1 1 calc R U . . .
C43 C 0.0649(6) 0.3159(5) 0.9048(4) 0.055(2) Uani 1 1 d . . . . .
H43 H 0.040763 0.358949 0.940425 0.066 Uiso 1 1 calc R U . . .
C44 C 0.1704(5) 0.3146(4) 0.8702(3) 0.0398(15) Uani 1 1 d . . . . .
H44 H 0.218131 0.357306 0.881312 0.048 Uiso 1 1 calc R U . . .
C45 C 0.1984(5) 0.2503(3) 0.6769(3) 0.0302(12) Uani 1 1 d . . . . .
C46 C 0.1382(6) 0.1889(4) 0.6320(3) 0.0457(17) Uani 1 1 d . . . . .
H46 H 0.171043 0.143520 0.621076 0.055 Uiso 1 1 calc R U . . .
C47 C 0.0260(6) 0.1958(6) 0.6029(4) 0.063(3) Uani 1 1 d . . . . .
H47 H -0.017547 0.154183 0.572599 0.076 Uiso 1 1 calc R U . . .
C48 C -0.0210(6) 0.2607(6) 0.6174(4) 0.073(3) Uani 1 1 d . . . . .
H48 H -0.096008 0.263795 0.596737 0.088 Uiso 1 1 calc R U . . .
C49 C 0.0393(6) 0.3212(5) 0.6613(4) 0.062(2) Uani 1 1 d . . . . .
H49 H 0.007100 0.366477 0.670957 0.074 Uiso 1 1 calc R U . . .
C50 C 0.1485(5) 0.3157(4) 0.6918(3) 0.0417(15) Uani 1 1 d . . . . .
H50 H 0.189541 0.357676 0.723411 0.050 Uiso 1 1 calc R U . . .
C51 C 0.6361(5) 0.2305(3) 0.8996(3) 0.0289(12) Uani 1 1 d . . . . .
H51A H 0.657496 0.187628 0.859596 0.043 Uiso 1 1 calc R U . . .
H51B H 0.656476 0.225142 0.943037 0.043 Uiso 1 1 calc R U . . .
H51C H 0.681265 0.271889 0.897849 0.043 Uiso 1 1 calc R U . . .
C52 C 0.3869(5) 0.1636(3) 0.8992(3) 0.0372(14) Uani 1 1 d . . . . .
H52A H 0.410694 0.120840 0.859854 0.056 Uiso 1 1 calc R U . . .
H52B H 0.299819 0.169139 0.896206 0.056 Uiso 1 1 calc R U . . .
H52C H 0.406362 0.159011 0.943176 0.056 Uiso 1 1 calc R U . . .
C53 C 0.4329(5) 0.3244(3) 0.9740(3) 0.0302(12) Uani 1 1 d . . . . .
H53A H 0.449484 0.316539 1.016590 0.045 Uiso 1 1 calc R U . . .
H53B H 0.347106 0.333704 0.971709 0.045 Uiso 1 1 calc R U . . .
H53C H 0.482071 0.365393 0.974436 0.045 Uiso 1 1 calc R U . . .
C54 C 0.6164(5) 0.2400(3) 0.5719(3) 0.0291(12) Uani 1 1 d . . . . .
H54A H 0.633281 0.237015 0.524664 0.044 Uiso 1 1 calc R U . . .
H54B H 0.653058 0.200369 0.578972 0.044 Uiso 1 1 calc R U . . .
H54C H 0.650374 0.285191 0.606212 0.044 Uiso 1 1 calc R U . . .
C55 C 0.3899(6) 0.1464(4) 0.5188(3) 0.0486(18) Uani 1 1 d . . . . .
H55A H 0.302725 0.141980 0.524813 0.073 Uiso 1 1 calc R U . . .
H55B H 0.430271 0.108386 0.526873 0.073 Uiso 1 1 calc R U . . .
H55C H 0.405414 0.142655 0.471143 0.073 Uiso 1 1 calc R U . . .
C56 C 0.3758(6) 0.3087(4) 0.5700(4) 0.0469(17) Uani 1 1 d . . . . .
H56A H 0.391589 0.306054 0.522718 0.070 Uiso 1 1 calc R U . . .
H56B H 0.407995 0.354419 0.604263 0.070 Uiso 1 1 calc R U . . .
H56C H 0.288568 0.304720 0.575968 0.070 Uiso 1 1 calc R U . . .
C57 C 0.6365(5) 0.1618(3) 0.7091(3) 0.0234(11) Uani 1 1 d . . . . .
C58 C 0.7610(5) 0.1661(3) 0.7079(3) 0.0307(12) Uani 1 1 d . . . . .
H58 H 0.801529 0.211471 0.723285 0.037 Uiso 1 1 calc R U . . .
C59 C 0.8286(6) 0.1050(3) 0.6846(3) 0.0388(14) Uani 1 1 d . . . . .
H59 H 0.914133 0.109029 0.683347 0.047 Uiso 1 1 calc R U . . .
C60 C 0.7712(7) 0.0388(3) 0.6633(4) 0.0460(17) Uani 1 1 d . . . . .
H60 H 0.817050 -0.002804 0.648748 0.055 Uiso 1 1 calc R U . . .
C61 C 0.6471(7) 0.0335(3) 0.6634(4) 0.055(2) Uani 1 1 d . . . . .
H61 H 0.607263 -0.012124 0.647490 0.066 Uiso 1 1 calc R U . . .
C62 C 0.5792(6) 0.0944(3) 0.6866(3) 0.0389(14) Uani 1 1 d . . . . .
H62 H 0.493568 0.089984 0.687187 0.047 Uiso 1 1 calc R U . . .
C63 C 0.6146(5) 0.4219(3) 0.8847(3) 0.0268(11) Uani 1 1 d . . . . .
H63A H 0.526482 0.415067 0.888767 0.032 Uiso 1 1 calc R U . . .
H63B H 0.655472 0.390725 0.903443 0.032 Uiso 1 1 calc R U . . .
C64 C 0.6511(6) 0.4989(3) 0.9298(3) 0.0388(14) Uani 1 1 d . . . . .
H64A H 0.611682 0.530551 0.911677 0.058 Uiso 1 1 calc R U . . .
H64B H 0.738938 0.505791 0.928869 0.058 Uiso 1 1 calc R U . . .
H64C H 0.626063 0.510066 0.977965 0.058 Uiso 1 1 calc R U . . .
C65 C 0.5463(4) 0.4263(3) 0.7479(3) 0.0266(11) Uani 1 1 d . . . . .
H65A H 0.560330 0.402065 0.697176 0.032 Uiso 1 1 calc R U . . .
H65B H 0.462888 0.413278 0.756613 0.032 Uiso 1 1 calc R U . . .
C66 C 0.5563(5) 0.5066(3) 0.7678(3) 0.0347(13) Uani 1 1 d . . . . .
H66A H 0.499264 0.519689 0.739203 0.052 Uiso 1 1 calc R U . . .
H66B H 0.638701 0.520323 0.759823 0.052 Uiso 1 1 calc R U . . .
H66C H 0.537192 0.531301 0.817287 0.052 Uiso 1 1 calc R U . . .
C67 C 0.8007(4) 0.4197(3) 0.7838(3) 0.0262(11) Uani 1 1 d . . . . .
H67A H 0.818164 0.402693 0.733326 0.031 Uiso 1 1 calc R U . . .
H67B H 0.808959 0.472297 0.803704 0.031 Uiso 1 1 calc R U . . .
C68 C 0.8941(5) 0.3906(3) 0.8191(3) 0.0319(12) Uani 1 1 d . . . . .
H68A H 0.888984 0.338495 0.798236 0.048 Uiso 1 1 calc R U . . .
H68B H 0.877789 0.407420 0.869136 0.048 Uiso 1 1 calc R U . . .
H68C H 0.975247 0.407412 0.812540 0.048 Uiso 1 1 calc R U . . .
S1 S 0.74827(13) 0.42631(7) 0.56230(8) 0.0321(3) Uani 1 1 d . . . . .
F1 F 0.6281(3) 0.5178(2) 0.5292(2) 0.0533(10) Uani 1 1 d . . . . .
F2 F 0.6662(3) 0.55184(19) 0.6384(2) 0.0470(9) Uani 1 1 d . . . . .
F3 F 0.5266(3) 0.4715(2) 0.5890(2) 0.0531(10) Uani 1 1 d . . . . .
O3 O 0.8587(4) 0.4626(2) 0.5569(2) 0.0408(10) Uani 1 1 d . . . . .
O4 O 0.7037(4) 0.3715(2) 0.4979(2) 0.0459(11) Uani 1 1 d . . . . .
O5 O 0.7413(4) 0.4101(2) 0.6236(2) 0.0394(10) Uani 1 1 d . . . . .
C69 C 0.6364(5) 0.4941(3) 0.5796(3) 0.0365(13) Uani 1 1 d . . . . .
S2 S 0.27119(13) 0.52835(8) 0.87335(8) 0.0350(3) Uani 1 1 d . . . . .
F4 F 0.0545(4) 0.5716(3) 0.9171(2) 0.0720(14) Uani 1 1 d . . . . .
F5 F 0.1869(4) 0.5956(2) 0.99880(19) 0.0531(10) Uani 1 1 d . . . . .
F6 F 0.1155(4) 0.4893(2) 0.9482(2) 0.0573(11) Uani 1 1 d . . . . .
O6 O 0.3017(5) 0.5975(3) 0.8750(3) 0.0537(12) Uani 1 1 d . . . . .
O7 O 0.2102(5) 0.4821(3) 0.8098(2) 0.0610(14) Uani 1 1 d . . . . .
O8 O 0.3593(4) 0.4967(4) 0.9003(3) 0.0700(18) Uani 1 1 d . . . . .
C70 C 0.1515(5) 0.5469(4) 0.9371(3) 0.0375(14) Uani 1 1 d . . . . .
C71 C 0.7769(11) 0.0294(4) 0.8534(5) 0.089(4) Uani 1 1 d . . . . .
D71 D 0.811355 0.028281 0.811256 0.107 Uiso 1 1 calc R U . . .
C72 C 0.6553(8) 0.0299(4) 0.8615(4) 0.058(2) Uani 1 1 d . . . . .
D72 D 0.603865 0.027912 0.824138 0.070 Uiso 1 1 calc R U . . .
C73 C 0.6058(6) 0.0333(4) 0.9227(4) 0.0478(17) Uani 1 1 d . . . . .
D73 D 0.520743 0.034723 0.928181 0.057 Uiso 1 1 calc R U . . .
C74 C 0.6801(6) 0.0347(3) 0.9767(4) 0.0457(16) Uani 1 1 d . . . . .
D74 D 0.645147 0.036610 1.018970 0.055 Uiso 1 1 calc R U . . .
C75 C 0.8023(6) 0.0334(4) 0.9704(5) 0.063(2) Uani 1 1 d . . . . .
D75 D 0.852929 0.034410 1.007728 0.075 Uiso 1 1 calc R U . . .
C76 C 0.8502(8) 0.0304(5) 0.9088(6) 0.098(4) Uani 1 1 d . . . . .
D76 D 0.935358 0.029116 0.903477 0.117 Uiso 1 1 calc R U . . .
C77 C 0.2909(7) -0.0414(4) 0.5298(4) 0.0561(19) Uani 1 1 d . . . . .
D77 D 0.340980 -0.051907 0.490271 0.067 Uiso 1 1 calc R U . . .
C78 C 0.1777(7) -0.0194(4) 0.5291(4) 0.0561(19) Uani 1 1 d . . . . .
D78 D 0.147697 -0.014451 0.488461 0.067 Uiso 1 1 calc R U . . .
C79 C 0.1048(7) -0.0040(4) 0.5863(5) 0.063(2) Uani 1 1 d . . . . .
D79 D 0.025254 0.011522 0.585310 0.075 Uiso 1 1 calc R U . . .
C80 C 0.1495(7) -0.0114(3) 0.6453(4) 0.0487(17) Uani 1 1 d . . . . .
D80 D 0.100236 -0.001654 0.684992 0.058 Uiso 1 1 calc R U . . .
C81 C 0.2653(8) -0.0329(4) 0.6458(4) 0.060(2) Uani 1 1 d . . . . .
D81 D 0.297635 -0.036823 0.686359 0.072 Uiso 1 1 calc R U . . .
C82 C 0.3318(7) -0.0481(5) 0.5893(5) 0.073(3) Uani 1 1 d . . . . .
D82 D 0.410905 -0.064284 0.589875 0.088 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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 P1 C31 109.6(2) . . ?
O1 P1 C33 106.0(2) . . ?
C31 P1 C33 110.0(3) . . ?
O1 P1 C29 110.4(2) . . ?
C31 P1 C29 110.8(3) . . ?
C33 P1 C29 109.9(3) . . ?
O1 Si1 C4 114.3(2) . . ?
O1 Si1 C1 114.4(2) . . ?
C4 Si1 C1 97.3(2) . . ?
O1 Si1 C23 104.5(2) . . ?
C4 Si1 C23 112.8(2) . . ?
C1 Si1 C23 113.9(2) . . ?
C18 Si2 C19 111.3(3) . . ?
C18 Si2 C17 108.8(3) . . ?
C19 Si2 C17 108.1(3) . . ?
C18 Si2 C1 110.0(2) . . ?
C19 Si2 C1 111.2(2) . . ?
C17 Si2 C1 107.4(2) . . ?
C22 Si3 C4 110.1(2) . . ?
C22 Si3 C20 111.1(3) . . ?
C4 Si3 C20 107.2(2) . . ?
C22 Si3 C21 109.2(3) . . ?
C4 Si3 C21 111.4(3) . . ?
C20 Si3 C21 107.8(3) . . ?
P1 O1 Si1 148.0(2) . . ?
C2 C1 Si1 104.4(3) . . ?
C2 C1 Si2 127.4(4) . . ?
Si1 C1 Si2 127.3(3) . . ?
C1 C2 C5 125.4(4) . . ?
C1 C2 C3 116.4(4) . . ?
C5 C2 C3 118.2(4) . . ?
C4 C3 C11 123.7(5) . . ?
C4 C3 C2 118.1(4) . . ?
C11 C3 C2 118.2(4) . . ?
C3 C4 Si1 103.5(4) . . ?
C3 C4 Si3 126.7(4) . . ?
Si1 C4 Si3 129.6(3) . . ?
C10 C5 C6 119.3(5) . . ?
C10 C5 C2 120.7(5) . . ?
C6 C5 C2 120.0(5) . . ?
C5 C6 C7 120.8(6) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 120.4(6) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 119.3(6) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 121.4(6) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C5 C10 C9 118.8(6) . . ?
C5 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C16 C11 C12 119.6(5) . . ?
C16 C11 C3 120.4(5) . . ?
C12 C11 C3 120.0(5) . . ?
C11 C12 C13 119.8(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.4(6) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.9(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.7(6) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 119.6(6) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 117.8(5) . . ?
C24 C23 Si1 123.7(4) . . ?
C28 C23 Si1 118.5(4) . . ?
C23 C24 C25 120.9(5) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 121.0(5) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 118.8(5) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C28 C27 C26 120.8(5) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C23 120.6(5) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C30 C29 P1 111.7(4) . . ?
C30 C29 H29A 109.3 . . ?
P1 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
P1 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
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 . . ?
C32 C31 P1 113.6(4) . . ?
C32 C31 H31A 108.8 . . ?
P1 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
P1 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 P1 113.1(4) . . ?
C34 C33 H33A 109.0 . . ?
P1 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
P1 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 P2 C67 105.9(2) . . ?
O2 P2 C65 109.0(2) . . ?
C67 P2 C65 110.7(3) . . ?
O2 P2 C63 108.2(2) . . ?
C67 P2 C63 110.4(3) . . ?
C65 P2 C63 112.5(3) . . ?
O2 Si4 C38 112.7(2) . . ?
O2 Si4 C35 112.8(2) . . ?
C38 Si4 C35 96.9(2) . . ?
O2 Si4 C57 103.8(2) . . ?
C38 Si4 C57 114.9(2) . . ?
C35 Si4 C57 116.2(2) . . ?
C51 Si5 C53 108.3(3) . . ?
C51 Si5 C35 107.7(2) . . ?
C53 Si5 C35 113.8(2) . . ?
C51 Si5 C52 108.5(3) . . ?
C53 Si5 C52 109.6(3) . . ?
C35 Si5 C52 108.8(3) . . ?
C56 Si6 C54 111.4(3) . . ?
C56 Si6 C38 110.1(3) . . ?
C54 Si6 C38 106.4(2) . . ?
C56 Si6 C55 110.9(3) . . ?
C54 Si6 C55 107.9(3) . . ?
C38 Si6 C55 110.0(3) . . ?
P2 O2 Si4 140.4(2) . . ?
C36 C35 Si4 104.0(4) . . ?
C36 C35 Si5 127.5(4) . . ?
Si4 C35 Si5 127.7(3) . . ?
C35 C36 C39 124.2(5) . . ?
C35 C36 C37 117.7(4) . . ?
C39 C36 C37 118.0(4) . . ?
C38 C37 C45 123.9(5) . . ?
C38 C37 C36 117.1(4) . . ?
C45 C37 C36 119.0(4) . . ?
C37 C38 Si4 104.3(4) . . ?
C37 C38 Si6 127.5(4) . . ?
Si4 C38 Si6 128.2(3) . . ?
C44 C39 C40 119.5(6) . . ?
C44 C39 C36 120.6(5) . . ?
C40 C39 C36 119.9(5) . . ?
C39 C40 C41 117.8(8) . . ?
C39 C40 H40 121.1 . . ?
C41 C40 H40 121.1 . . ?
C42 C41 C40 121.9(8) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C41 C42 C43 120.2(6) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 119.7(7) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C39 120.9(7) . . ?
C43 C44 H44 119.5 . . ?
C39 C44 H44 119.5 . . ?
C46 C45 C50 119.8(6) . . ?
C46 C45 C37 120.6(6) . . ?
C50 C45 C37 119.6(5) . . ?
C45 C46 C47 117.9(8) . . ?
C45 C46 H46 121.1 . . ?
C47 C46 H46 121.1 . . ?
C48 C47 C46 121.6(8) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C47 C48 C49 120.3(7) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C50 119.2(8) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C45 C50 C49 121.2(7) . . ?
C45 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
Si5 C51 H51A 109.5 . . ?
Si5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si5 C52 H52A 109.5 . . ?
Si5 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si5 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si5 C53 H53A 109.5 . . ?
Si5 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si5 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si6 C54 H54A 109.5 . . ?
Si6 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si6 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si6 C55 H55A 109.5 . . ?
Si6 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si6 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si6 C56 H56A 109.5 . . ?
Si6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C62 118.2(5) . . ?
C58 C57 Si4 123.2(4) . . ?
C62 C57 Si4 118.6(4) . . ?
C57 C58 C59 121.3(5) . . ?
C57 C58 H58 119.3 . . ?
C59 C58 H58 119.3 . . ?
C60 C59 C58 120.0(6) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C61 C60 C59 119.5(6) . . ?
C61 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
C60 C61 C62 120.7(6) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 H61 119.6 . . ?
C61 C62 C57 120.3(6) . . ?
C61 C62 H62 119.9 . . ?
C57 C62 H62 119.9 . . ?
C64 C63 P2 115.2(4) . . ?
C64 C63 H63A 108.5 . . ?
P2 C63 H63A 108.5 . . ?
C64 C63 H63B 108.5 . . ?
P2 C63 H63B 108.5 . . ?
H63A C63 H63B 107.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 P2 114.7(4) . . ?
C66 C65 H65A 108.6 . . ?
P2 C65 H65A 108.6 . . ?
C66 C65 H65B 108.6 . . ?
P2 C65 H65B 108.6 . . ?
H65A C65 H65B 107.6 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 P2 113.3(4) . . ?
C68 C67 H67A 108.9 . . ?
P2 C67 H67A 108.9 . . ?
C68 C67 H67B 108.9 . . ?
P2 C67 H67B 108.9 . . ?
H67A C67 H67B 107.7 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O3 S1 O5 114.5(3) . . ?
O3 S1 O4 115.1(3) . . ?
O5 S1 O4 116.4(3) . . ?
O3 S1 C69 103.3(3) . . ?
O5 S1 C69 102.2(3) . . ?
O4 S1 C69 102.4(3) . . ?
F1 C69 F3 107.6(5) . . ?
F1 C69 F2 105.8(5) . . ?
F3 C69 F2 106.6(5) . . ?
F1 C69 S1 112.8(4) . . ?
F3 C69 S1 112.8(4) . . ?
F2 C69 S1 110.8(4) . . ?
O8 S2 O6 116.6(4) . . ?
O8 S2 O7 116.0(4) . . ?
O6 S2 O7 113.5(3) . . ?
O8 S2 C70 103.1(3) . . ?
O6 S2 C70 102.2(3) . . ?
O7 S2 C70 102.5(3) . . ?
F5 C70 F6 106.4(5) . . ?
F5 C70 F4 106.6(5) . . ?
F6 C70 F4 107.5(5) . . ?
F5 C70 S2 111.8(4) . . ?
F6 C70 S2 112.3(4) . . ?
F4 C70 S2 111.8(4) . . ?
C72 C71 C76 118.2(8) . . ?
C72 C71 D71 120.9 . . ?
C76 C71 D71 120.9 . . ?
C71 C72 C73 120.9(9) . . ?
C71 C72 D72 119.5 . . ?
C73 C72 D72 119.5 . . ?
C72 C73 C74 119.7(7) . . ?
C72 C73 D73 120.1 . . ?
C74 C73 D73 120.1 . . ?
C75 C74 C73 121.3(8) . . ?
C75 C74 D74 119.4 . . ?
C73 C74 D74 119.4 . . ?
C74 C75 C76 118.2(8) . . ?
C74 C75 D75 120.9 . . ?
C76 C75 D75 120.9 . . ?
C75 C76 C71 121.7(8) . . ?
C75 C76 D76 119.2 . . ?
C71 C76 D76 119.2 . . ?
C78 C77 C82 118.1(8) . . ?
C78 C77 D77 120.9 . . ?
C82 C77 D77 120.9 . . ?
C77 C78 C79 121.1(8) . . ?
C77 C78 D78 119.5 . . ?
C79 C78 D78 119.5 . . ?
C78 C79 C80 119.0(7) . . ?
C78 C79 D79 120.5 . . ?
C80 C79 D79 120.5 . . ?
C81 C80 C79 119.5(7) . . ?
C81 C80 D80 120.3 . . ?
C79 C80 D80 120.3 . . ?
C82 C81 C80 119.6(8) . . ?
C82 C81 D81 120.2 . . ?
C80 C81 D81 120.2 . . ?
C81 C82 C77 122.7(8) . . ?
C81 C82 D82 118.6 . . ?
C77 C82 D82 118.6 . . ?
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
P1 O1 1.561(3) . ?
P1 C31 1.766(5) . ?
P1 C33 1.772(5) . ?
P1 C29 1.778(5) . ?
Si1 O1 1.677(3) . ?
Si1 C4 1.852(5) . ?
Si1 C1 1.852(5) . ?
Si1 C23 1.856(5) . ?
Si2 C18 1.860(6) . ?
Si2 C19 1.861(6) . ?
Si2 C17 1.862(5) . ?
Si2 C1 1.874(5) . ?
Si3 C22 1.862(6) . ?
Si3 C4 1.868(5) . ?
Si3 C20 1.871(5) . ?
Si3 C21 1.877(6) . ?
C1 C2 1.367(7) . ?
C2 C5 1.492(7) . ?
C2 C3 1.530(7) . ?
C3 C4 1.368(7) . ?
C3 C11 1.501(6) . ?
C5 C10 1.382(8) . ?
C5 C6 1.387(8) . ?
C6 C7 1.389(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.368(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.369(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.410(8) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.380(7) . ?
C11 C12 1.386(7) . ?
C12 C13 1.393(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.368(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.367(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.390(7) . ?
C23 C28 1.407(7) . ?
C24 C25 1.395(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.544(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.533(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.523(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
P2 O2 1.566(3) . ?
P2 C67 1.780(5) . ?
P2 C65 1.789(5) . ?
P2 C63 1.795(5) . ?
Si4 O2 1.685(3) . ?
Si4 C38 1.849(5) . ?
Si4 C35 1.859(5) . ?
Si4 C57 1.864(5) . ?
Si5 C51 1.865(5) . ?
Si5 C53 1.866(5) . ?
Si5 C35 1.876(5) . ?
Si5 C52 1.876(6) . ?
Si6 C56 1.845(6) . ?
Si6 C54 1.863(5) . ?
Si6 C38 1.873(5) . ?
Si6 C55 1.882(6) . ?
C35 C36 1.364(7) . ?
C36 C39 1.490(7) . ?
C36 C37 1.513(7) . ?
C37 C38 1.373(7) . ?
C37 C45 1.502(7) . ?
C39 C44 1.396(9) . ?
C39 C40 1.397(9) . ?
C40 C41 1.407(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.350(13) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.370(9) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.383(9) . ?
C45 C50 1.385(9) . ?
C46 C47 1.417(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.362(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.365(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.393(9) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.380(8) . ?
C57 C62 1.398(7) . ?
C58 C59 1.396(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.377(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.376(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.394(8) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.522(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.526(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.531(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
S1 O3 1.436(4) . ?
S1 O5 1.440(5) . ?
S1 O4 1.441(4) . ?
S1 C69 1.821(6) . ?
F1 C69 1.321(7) . ?
F2 C69 1.356(7) . ?
F3 C69 1.327(7) . ?
S2 O8 1.418(5) . ?
S2 O6 1.429(5) . ?
S2 O7 1.438(5) . ?
S2 C70 1.821(6) . ?
F4 C70 1.336(7) . ?
F5 C70 1.327(7) . ?
F6 C70 1.332(7) . ?
C71 C72 1.359(13) . ?
C71 C76 1.401(16) . ?
C71 D71 0.9500 . ?
C72 C73 1.366(10) . ?
C72 D72 0.9500 . ?
C73 C74 1.380(10) . ?
C73 D73 0.9500 . ?
C74 C75 1.361(10) . ?
C74 D74 0.9500 . ?
C75 C76 1.370(14) . ?
C75 D75 0.9500 . ?
C76 D76 0.9500 . ?
C77 C78 1.349(10) . ?
C77 C82 1.375(12) . ?
C77 D77 0.9500 . ?
C78 C79 1.377(11) . ?
C78 D78 0.9500 . ?
C79 C80 1.387(11) . ?
C79 D79 0.9500 . ?
C80 C81 1.372(11) . ?
C80 D80 0.9500 . ?
C81 C82 1.325(12) . ?
C81 D81 0.9500 . ?
C82 D82 0.9500 . ?
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
C31 P1 O1 Si1 -46.7(5) . . . . ?
C33 P1 O1 Si1 -165.4(5) . . . . ?
C29 P1 O1 Si1 75.6(5) . . . . ?
C4 Si1 O1 P1 53.9(5) . . . . ?
C1 Si1 O1 P1 -57.1(5) . . . . ?
C23 Si1 O1 P1 177.7(5) . . . . ?
O1 Si1 C1 C2 126.6(3) . . . . ?
C4 Si1 C1 C2 5.7(4) . . . . ?
C23 Si1 C1 C2 -113.3(3) . . . . ?
O1 Si1 C1 Si2 -63.2(3) . . . . ?
C4 Si1 C1 Si2 175.8(3) . . . . ?
C23 Si1 C1 Si2 56.8(4) . . . . ?
C18 Si2 C1 C2 46.2(5) . . . . ?
C19 Si2 C1 C2 -77.6(5) . . . . ?
C17 Si2 C1 C2 164.3(4) . . . . ?
C18 Si2 C1 Si1 -121.8(4) . . . . ?
C19 Si2 C1 Si1 114.5(3) . . . . ?
C17 Si2 C1 Si1 -3.6(4) . . . . ?
Si1 C1 C2 C5 172.4(4) . . . . ?
Si2 C1 C2 C5 2.3(7) . . . . ?
Si1 C1 C2 C3 -5.1(5) . . . . ?
Si2 C1 C2 C3 -175.2(3) . . . . ?
C1 C2 C3 C4 1.8(6) . . . . ?
C5 C2 C3 C4 -175.8(4) . . . . ?
C1 C2 C3 C11 -177.5(4) . . . . ?
C5 C2 C3 C11 4.9(6) . . . . ?
C11 C3 C4 Si1 -178.2(4) . . . . ?
C2 C3 C4 Si1 2.6(5) . . . . ?
C11 C3 C4 Si3 -2.2(7) . . . . ?
C2 C3 C4 Si3 178.6(3) . . . . ?
O1 Si1 C4 C3 -125.7(3) . . . . ?
C1 Si1 C4 C3 -4.7(4) . . . . ?
C23 Si1 C4 C3 115.1(3) . . . . ?
O1 Si1 C4 Si3 58.5(4) . . . . ?
C1 Si1 C4 Si3 179.5(3) . . . . ?
C23 Si1 C4 Si3 -60.7(4) . . . . ?
C22 Si3 C4 C3 59.4(5) . . . . ?
C20 Si3 C4 C3 -179.7(4) . . . . ?
C21 Si3 C4 C3 -61.9(5) . . . . ?
C22 Si3 C4 Si1 -125.7(4) . . . . ?
C20 Si3 C4 Si1 -4.8(4) . . . . ?
C21 Si3 C4 Si1 113.0(4) . . . . ?
C1 C2 C5 C10 75.8(7) . . . . ?
C3 C2 C5 C10 -106.8(5) . . . . ?
C1 C2 C5 C6 -104.1(6) . . . . ?
C3 C2 C5 C6 73.3(6) . . . . ?
C10 C5 C6 C7 -0.6(9) . . . . ?
C2 C5 C6 C7 179.3(5) . . . . ?
C5 C6 C7 C8 1.6(10) . . . . ?
C6 C7 C8 C9 -0.9(10) . . . . ?
C7 C8 C9 C10 -0.7(9) . . . . ?
C6 C5 C10 C9 -1.0(8) . . . . ?
C2 C5 C10 C9 179.1(5) . . . . ?
C8 C9 C10 C5 1.7(9) . . . . ?
C4 C3 C11 C16 -92.5(6) . . . . ?
C2 C3 C11 C16 86.7(6) . . . . ?
C4 C3 C11 C12 84.2(7) . . . . ?
C2 C3 C11 C12 -96.6(6) . . . . ?
C16 C11 C12 C13 0.4(8) . . . . ?
C3 C11 C12 C13 -176.3(5) . . . . ?
C11 C12 C13 C14 0.4(9) . . . . ?
C12 C13 C14 C15 -1.1(9) . . . . ?
C13 C14 C15 C16 0.9(9) . . . . ?
C12 C11 C16 C15 -0.6(8) . . . . ?
C3 C11 C16 C15 176.1(5) . . . . ?
C14 C15 C16 C11 -0.1(9) . . . . ?
O1 Si1 C23 C24 -8.9(5) . . . . ?
C4 Si1 C23 C24 115.9(5) . . . . ?
C1 Si1 C23 C24 -134.4(4) . . . . ?
O1 Si1 C23 C28 171.2(4) . . . . ?
C4 Si1 C23 C28 -64.0(5) . . . . ?
C1 Si1 C23 C28 45.7(5) . . . . ?
C28 C23 C24 C25 0.5(8) . . . . ?
Si1 C23 C24 C25 -179.4(4) . . . . ?
C23 C24 C25 C26 0.4(9) . . . . ?
C24 C25 C26 C27 -1.1(10) . . . . ?
C25 C26 C27 C28 0.9(10) . . . . ?
C26 C27 C28 C23 -0.1(10) . . . . ?
C24 C23 C28 C27 -0.6(9) . . . . ?
Si1 C23 C28 C27 179.3(5) . . . . ?
O1 P1 C29 C30 171.5(4) . . . . ?
C31 P1 C29 C30 -66.9(5) . . . . ?
C33 P1 C29 C30 54.9(5) . . . . ?
O1 P1 C31 C32 74.1(4) . . . . ?
C33 P1 C31 C32 -169.7(4) . . . . ?
C29 P1 C31 C32 -48.0(5) . . . . ?
O1 P1 C33 C34 -61.9(5) . . . . ?
C31 P1 C33 C34 179.7(4) . . . . ?
C29 P1 C33 C34 57.4(5) . . . . ?
C67 P2 O2 Si4 -172.7(4) . . . . ?
C65 P2 O2 Si4 -53.6(4) . . . . ?
C63 P2 O2 Si4 69.0(4) . . . . ?
C38 Si4 O2 P2 60.8(4) . . . . ?
C35 Si4 O2 P2 -47.6(4) . . . . ?
C57 Si4 O2 P2 -174.2(4) . . . . ?
O2 Si4 C35 C36 120.3(3) . . . . ?
C38 Si4 C35 C36 2.0(4) . . . . ?
C57 Si4 C35 C36 -120.1(3) . . . . ?
O2 Si4 C35 Si5 -69.4(3) . . . . ?
C38 Si4 C35 Si5 172.4(3) . . . . ?
C57 Si4 C35 Si5 50.2(4) . . . . ?
C51 Si5 C35 C36 170.5(4) . . . . ?
C53 Si5 C35 C36 -69.4(5) . . . . ?
C52 Si5 C35 C36 53.1(5) . . . . ?
C51 Si5 C35 Si4 2.4(4) . . . . ?
C53 Si5 C35 Si4 122.4(3) . . . . ?
C52 Si5 C35 Si4 -115.1(3) . . . . ?
Si4 C35 C36 C39 176.0(4) . . . . ?
Si5 C35 C36 C39 5.6(7) . . . . ?
Si4 C35 C36 C37 -2.5(5) . . . . ?
Si5 C35 C36 C37 -172.8(3) . . . . ?
C35 C36 C37 C38 1.9(7) . . . . ?
C39 C36 C37 C38 -176.6(5) . . . . ?
C35 C36 C37 C45 -177.3(5) . . . . ?
C39 C36 C37 C45 4.2(7) . . . . ?
C45 C37 C38 Si4 179.1(4) . . . . ?
C36 C37 C38 Si4 -0.1(5) . . . . ?
C45 C37 C38 Si6 -2.1(8) . . . . ?
C36 C37 C38 Si6 178.7(4) . . . . ?
O2 Si4 C38 C37 -119.4(4) . . . . ?
C35 Si4 C38 C37 -1.1(4) . . . . ?
C57 Si4 C38 C37 122.0(4) . . . . ?
O2 Si4 C38 Si6 61.8(4) . . . . ?
C35 Si4 C38 Si6 -179.9(3) . . . . ?
C57 Si4 C38 Si6 -56.8(4) . . . . ?
C56 Si6 C38 C37 53.3(6) . . . . ?
C54 Si6 C38 C37 174.1(5) . . . . ?
C55 Si6 C38 C37 -69.3(6) . . . . ?
C56 Si6 C38 Si4 -128.2(4) . . . . ?
C54 Si6 C38 Si4 -7.4(4) . . . . ?
C55 Si6 C38 Si4 109.3(4) . . . . ?
C35 C36 C39 C44 77.5(7) . . . . ?
C37 C36 C39 C44 -104.1(6) . . . . ?
C35 C36 C39 C40 -102.6(6) . . . . ?
C37 C36 C39 C40 75.8(7) . . . . ?
C44 C39 C40 C41 -1.0(9) . . . . ?
C36 C39 C40 C41 179.0(6) . . . . ?
C39 C40 C41 C42 1.1(10) . . . . ?
C40 C41 C42 C43 -1.4(11) . . . . ?
C41 C42 C43 C44 1.5(10) . . . . ?
C42 C43 C44 C39 -1.5(9) . . . . ?
C40 C39 C44 C43 1.3(9) . . . . ?
C36 C39 C44 C43 -178.8(5) . . . . ?
C38 C37 C45 C46 81.5(7) . . . . ?
C36 C37 C45 C46 -99.3(6) . . . . ?
C38 C37 C45 C50 -97.0(7) . . . . ?
C36 C37 C45 C50 82.1(6) . . . . ?
C50 C45 C46 C47 -0.2(9) . . . . ?
C37 C45 C46 C47 -178.7(5) . . . . ?
C45 C46 C47 C48 1.1(10) . . . . ?
C46 C47 C48 C49 -0.6(11) . . . . ?
C47 C48 C49 C50 -0.8(11) . . . . ?
C46 C45 C50 C49 -1.2(9) . . . . ?
C37 C45 C50 C49 177.3(6) . . . . ?
C48 C49 C50 C45 1.7(10) . . . . ?
O2 Si4 C57 C58 0.4(5) . . . . ?
C38 Si4 C57 C58 123.9(5) . . . . ?
C35 Si4 C57 C58 -124.0(5) . . . . ?
O2 Si4 C57 C62 -179.5(4) . . . . ?
C38 Si4 C57 C62 -55.9(5) . . . . ?
C35 Si4 C57 C62 56.1(5) . . . . ?
C62 C57 C58 C59 0.5(9) . . . . ?
Si4 C57 C58 C59 -179.4(5) . . . . ?
C57 C58 C59 C60 -1.2(10) . . . . ?
C58 C59 C60 C61 1.9(10) . . . . ?
C59 C60 C61 C62 -1.8(12) . . . . ?
C60 C61 C62 C57 1.1(11) . . . . ?
C58 C57 C62 C61 -0.4(9) . . . . ?
Si4 C57 C62 C61 179.5(6) . . . . ?
O2 P2 C63 C64 163.1(4) . . . . ?
C67 P2 C63 C64 47.7(5) . . . . ?
C65 P2 C63 C64 -76.4(5) . . . . ?
O2 P2 C65 C66 -171.3(4) . . . . ?
C67 P2 C65 C66 -55.3(5) . . . . ?
C63 P2 C65 C66 68.7(5) . . . . ?
O2 P2 C67 C68 -59.4(4) . . . . ?
C65 P2 C67 C68 -177.4(4) . . . . ?
C63 P2 C67 C68 57.4(5) . . . . ?
O3 S1 C69 F1 60.2(5) . . . . ?
O5 S1 C69 F1 179.4(4) . . . . ?
O4 S1 C69 F1 -59.7(5) . . . . ?
O3 S1 C69 F3 -177.6(4) . . . . ?
O5 S1 C69 F3 -58.5(5) . . . . ?
O4 S1 C69 F3 62.5(5) . . . . ?
O3 S1 C69 F2 -58.2(5) . . . . ?
O5 S1 C69 F2 61.0(5) . . . . ?
O4 S1 C69 F2 -178.1(4) . . . . ?
O8 S2 C70 F5 66.0(5) . . . . ?
O6 S2 C70 F5 -55.4(5) . . . . ?
O7 S2 C70 F5 -173.1(4) . . . . ?
O8 S2 C70 F6 -53.6(5) . . . . ?
O6 S2 C70 F6 -174.9(4) . . . . ?
O7 S2 C70 F6 67.3(5) . . . . ?
O8 S2 C70 F4 -174.6(5) . . . . ?
O6 S2 C70 F4 64.1(6) . . . . ?
O7 S2 C70 F4 -53.7(6) . . . . ?
C76 C71 C72 C73 1.7(12) . . . . ?
C71 C72 C73 C74 -1.4(11) . . . . ?
C72 C73 C74 C75 0.6(10) . . . . ?
C73 C74 C75 C76 -0.1(11) . . . . ?
C74 C75 C76 C71 0.5(13) . . . . ?
C72 C71 C76 C75 -1.2(14) . . . . ?
C82 C77 C78 C79 0.1(13) . . . . ?
C77 C78 C79 C80 0.0(13) . . . . ?
C78 C79 C80 C81 0.9(12) . . . . ?
C79 C80 C81 C82 -1.8(12) . . . . ?
C80 C81 C82 C77 1.9(14) . . . . ?
C78 C77 C82 C81 -1.0(14) . . . . ?
