#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:10:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178692 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/03/4080394.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_4080394
loop_
_publ_author_name
'Yang, Yi-Fan'
'Foo, Cechao'
'Xi, Hong-Wei'
'Li, Yongxin'
'Lim, Kok Hwa'
'So, Cheuk-Wai'
_publ_section_title
;
 A Base-Stabilized 2-Silaallene
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2267
_journal_paper_doi               10.1021/om301175p
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C52 H45 O P4 S4 Si'
_chemical_formula_weight         966.09
_chemical_name_systematic
; 
 ? 
;
_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                90.112(4)
_cell_angle_beta                 90.192(4)
_cell_angle_gamma                105.038(3)
_cell_formula_units_Z            4
_cell_length_a                   9.7149(6)
_cell_length_b                   13.1293(8)
_cell_length_c                   38.866(3)
_cell_measurement_reflns_used    4855
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.40
_cell_volume                     4787.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0786
_diffrn_reflns_av_sigmaI/netI    0.1734
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            60476
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.11
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.9615
_exptl_absorpt_correction_T_min  0.8578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2197
_refine_ls_number_reflns         29109
_refine_ls_number_restraints     5313
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0924P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.2116
_reflns_number_gt                15153
_reflns_number_total             29109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301175p_si_001.cif
_cod_data_source_block           scw591
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4787.6(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4080394
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
C1 C 0.2601(11) 1.0619(11) 0.3839(3) 0.018(3) Uani 0.499(3) 1 d PDU A 1
C2 C 0.1256(13) 0.8329(7) 0.3431(2) 0.0127(19) Uani 0.499(3) 1 d PDU A 1
C5 C 0.215(2) 1.0404(17) 0.4582(3) 0.027(4) Uani 0.499(3) 1 d PDU A 1
C6 C 0.3052(18) 0.9746(14) 0.4548(3) 0.029(3) Uani 0.499(3) 1 d PDU A 1
H6 H 0.3381 0.9591 0.4329 0.035 Uiso 0.499(3) 1 calc PR A 1
C7 C 0.3456(13) 0.9319(9) 0.4851(3) 0.034(2) Uani 0.499(3) 1 d PDU A 1
H7 H 0.4081 0.8871 0.4839 0.041 Uiso 0.499(3) 1 calc PR A 1
C8 C 0.2963(12) 0.9538(11) 0.5162(3) 0.038(3) Uani 0.499(3) 1 d PDU A 1
H8 H 0.3211 0.9212 0.5363 0.046 Uiso 0.499(3) 1 calc PR A 1
C9 C 0.2108(13) 1.0227(11) 0.5192(3) 0.041(3) Uani 0.499(3) 1 d PDU A 1
H9 H 0.1841 1.0416 0.5414 0.049 Uiso 0.499(3) 1 calc PR A 1
C10 C 0.1631(15) 1.0650(10) 0.4896(3) 0.030(3) Uani 0.499(3) 1 d PDU A 1
H10 H 0.0987 1.1084 0.4909 0.036 Uiso 0.499(3) 1 calc PR A 1
C11 C 0.1045(14) 1.1997(8) 0.4248(2) 0.015(2) Uani 0.499(3) 1 d PDU A 1
C12 C -0.0293(18) 1.2125(13) 0.4155(5) 0.030(3) Uani 0.499(3) 1 d PDU A 1
H12 H -0.0970 1.1548 0.4053 0.035 Uiso 0.499(3) 1 calc PR A 1
C13 C -0.0666(14) 1.3057(12) 0.4207(4) 0.030(3) Uani 0.499(3) 1 d PDU A 1
H13 H -0.1601 1.3098 0.4149 0.036 Uiso 0.499(3) 1 calc PR A 1
C14 C 0.0310(11) 1.3942(10) 0.4343(3) 0.028(3) Uani 0.499(3) 1 d PDU A 1
H14 H 0.0073 1.4597 0.4367 0.033 Uiso 0.499(3) 1 calc PR A 1
C15 C 0.1650(11) 1.3830(9) 0.4442(3) 0.024(2) Uani 0.499(3) 1 d PDU A 1
H15 H 0.2339 1.4417 0.4536 0.029 Uiso 0.499(3) 1 calc PR A 1
C16 C 0.1972(11) 1.2887(9) 0.4407(3) 0.017(2) Uani 0.499(3) 1 d PDU A 1
H16 H 0.2863 1.2822 0.4492 0.020 Uiso 0.499(3) 1 calc PR A 1
C17 C 0.4127(9) 1.2669(6) 0.3630(3) 0.0152(18) Uani 0.499(3) 1 d PDU A 1
C18 C 0.2995(12) 1.2741(8) 0.3437(3) 0.025(2) Uani 0.499(3) 1 d PDU A 1
H18 H 0.2312 1.2112 0.3370 0.030 Uiso 0.499(3) 1 calc PR A 1
C19 C 0.2802(11) 1.3697(8) 0.3334(4) 0.026(2) Uani 0.499(3) 1 d PDU A 1
H19 H 0.1976 1.3722 0.3206 0.031 Uiso 0.499(3) 1 calc PR A 1
C20 C 0.3808(9) 1.4623(7) 0.3416(3) 0.029(2) Uani 0.499(3) 1 d PDU A 1
H20 H 0.3706 1.5285 0.3339 0.035 Uiso 0.499(3) 1 calc PR A 1
C21 C 0.4962(8) 1.4555(6) 0.3614(3) 0.029(2) Uani 0.499(3) 1 d PDU A 1
H21 H 0.5653 1.5181 0.3679 0.034 Uiso 0.499(3) 1 calc PR A 1
C22 C 0.5125(8) 1.3605(6) 0.3718(2) 0.0243(18) Uani 0.499(3) 1 d PDU A 1
H22 H 0.5934 1.3578 0.3852 0.029 Uiso 0.499(3) 1 calc PR A 1
C23 C 0.5068(9) 1.0858(7) 0.3416(3) 0.023(2) Uani 0.499(3) 1 d PDU A 1
C24 C 0.4508(15) 1.0840(14) 0.3089(3) 0.026(3) Uani 0.499(3) 1 d PDU A 1
H24 H 0.3743 1.1154 0.3052 0.031 Uiso 0.499(3) 1 calc PR A 1
C25 C 0.5019(13) 1.0385(10) 0.2816(3) 0.042(3) Uani 0.499(3) 1 d PDU A 1
H25 H 0.4600 1.0364 0.2594 0.050 Uiso 0.499(3) 1 calc PR A 1
C26 C 0.6154(13) 0.9959(9) 0.2873(4) 0.047(3) Uani 0.499(3) 1 d PDU A 1
H26 H 0.6516 0.9629 0.2688 0.057 Uiso 0.499(3) 1 calc PR A 1
C27 C 0.6782(13) 1.0008(11) 0.3202(4) 0.041(3) Uani 0.499(3) 1 d PDU A 1
H27 H 0.7575 0.9722 0.3236 0.049 Uiso 0.499(3) 1 calc PR A 1
C28 C 0.6262(9) 1.0468(8) 0.3479(3) 0.032(2) Uani 0.499(3) 1 d PDU A 1
H28 H 0.6695 1.0516 0.3700 0.039 Uiso 0.499(3) 1 calc PR A 1
C29 C 0.1590(14) 0.8462(8) 0.2643(3) 0.011(2) Uani 0.499(3) 1 d PDU A 1
C30 C 0.2291(9) 0.7668(7) 0.2592(2) 0.0200(18) Uani 0.499(3) 1 d PDU A 1
H30 H 0.2244 0.7136 0.2760 0.024 Uiso 0.499(3) 1 calc PR A 1
C31 C 0.3064(10) 0.7673(7) 0.2287(3) 0.022(2) Uani 0.499(3) 1 d PDU A 1
H31 H 0.3533 0.7133 0.2247 0.027 Uiso 0.499(3) 1 calc PR A 1
C32 C 0.3147(14) 0.8442(9) 0.2050(3) 0.023(2) Uani 0.499(3) 1 d PDU A 1
H32 H 0.3689 0.8443 0.1847 0.027 Uiso 0.499(3) 1 calc PR A 1
C33 C 0.2445(10) 0.9234(7) 0.2101(2) 0.0266(19) Uani 0.499(3) 1 d PDU A 1
H33 H 0.2498 0.9768 0.1933 0.032 Uiso 0.499(3) 1 calc PR A 1
C34 C 0.1676(9) 0.9231(7) 0.2398(2) 0.0216(17) Uani 0.499(3) 1 d PDU A 1
H34 H 0.1197 0.9767 0.2434 0.026 Uiso 0.499(3) 1 calc PR A 1
C35 C -0.1279(10) 0.7838(7) 0.2950(3) 0.013(2) Uani 0.499(3) 1 d PDU A 1
C36 C -0.2218(14) 0.7569(16) 0.3228(4) 0.020(3) Uani 0.499(3) 1 d PDU A 1
H36 H -0.1846 0.7647 0.3456 0.024 Uiso 0.499(3) 1 calc PR A 1
C37 C -0.3673(13) 0.7193(16) 0.3179(4) 0.020(3) Uani 0.499(3) 1 d PDU A 1
H37 H -0.4294 0.7040 0.3371 0.023 Uiso 0.499(3) 1 calc PR A 1
C38 C -0.4217(14) 0.7040(18) 0.2847(4) 0.023(3) Uani 0.499(3) 1 d PDU A 1
H38 H -0.5216 0.6789 0.2811 0.028 Uiso 0.499(3) 1 calc PR A 1
C39 C -0.3310(14) 0.7253(19) 0.2571(4) 0.023(3) Uani 0.499(3) 1 d PDU A 1
H39 H -0.3686 0.7126 0.2344 0.028 Uiso 0.499(3) 1 calc PR A 1
C40 C -0.1844(14) 0.7654(16) 0.2618(3) 0.020(3) Uani 0.499(3) 1 d PDU A 1
H40 H -0.1230 0.7801 0.2425 0.024 Uiso 0.499(3) 1 calc PR A 1
C41 C 0.3028(9) 0.7135(8) 0.3764(3) 0.015(2) Uani 0.499(3) 1 d PDU A 1
C42 C 0.4070(11) 0.8072(9) 0.3799(4) 0.022(2) Uani 0.499(3) 1 d PDU A 1
H42 H 0.3906 0.8709 0.3715 0.027 Uiso 0.499(3) 1 calc PR A 1
C43 C 0.5356(11) 0.8080(8) 0.3957(3) 0.029(2) Uani 0.499(3) 1 d PDU A 1
H43 H 0.6067 0.8725 0.3986 0.034 Uiso 0.499(3) 1 calc PR A 1
C44 C 0.5596(10) 0.7144(9) 0.4071(3) 0.029(2) Uani 0.499(3) 1 d PDU A 1
H44 H 0.6479 0.7156 0.4179 0.034 Uiso 0.499(3) 1 calc PR A 1
C45 C 0.4608(9) 0.6214(8) 0.4034(3) 0.0251(19) Uani 0.499(3) 1 d PDU A 1
H45 H 0.4793 0.5575 0.4110 0.030 Uiso 0.499(3) 1 calc PR A 1
C46 C 0.3326(9) 0.6215(8) 0.3883(2) 0.0218(19) Uani 0.499(3) 1 d PDU A 1
H46 H 0.2619 0.5566 0.3859 0.026 Uiso 0.499(3) 1 calc PR A 1
C47 C 0.0190(12) 0.6808(11) 0.3982(3) 0.020(2) Uani 0.499(3) 1 d PDU A 1
C48 C 0.0743(13) 0.7273(12) 0.4294(3) 0.024(3) Uani 0.499(3) 1 d PDU A 1
H48 H 0.1673 0.7736 0.4302 0.029 Uiso 0.499(3) 1 calc PR A 1
C49 C -0.0076(11) 0.7057(9) 0.4599(3) 0.032(2) Uani 0.499(3) 1 d PDU A 1
H49 H 0.0281 0.7384 0.4811 0.039 Uiso 0.499(3) 1 calc PR A 1
C50 C -0.1413(10) 0.6354(9) 0.4578(3) 0.034(2) Uani 0.499(3) 1 d PDU A 1
H50 H -0.1977 0.6210 0.4780 0.041 Uiso 0.499(3) 1 calc PR A 1
C51 C -0.1967(12) 0.5847(12) 0.4270(3) 0.032(3) Uani 0.499(3) 1 d PDU A 1
H51 H -0.2861 0.5337 0.4264 0.039 Uiso 0.499(3) 1 calc PR A 1
C52 C -0.1161(9) 0.6121(8) 0.3979(3) 0.0247(19) Uani 0.499(3) 1 d PDU A 1
H52 H -0.1547 0.5825 0.3765 0.030 Uiso 0.499(3) 1 calc PR A 1
P2 P 0.4332(5) 1.1410(3) 0.37770(13) 0.0177(8) Uani 0.499(3) 1 d PDU A 1
P3 P 0.0565(8) 0.8486(6) 0.30320(17) 0.0142(11) Uani 0.499(3) 1 d PDU A 1
P4 P 0.1260(4) 0.7081(4) 0.35915(12) 0.0152(8) Uani 0.499(3) 1 d PDU A 1
S1 S -0.0266(9) 0.9645(10) 0.4009(3) 0.025(2) Uani 0.499(3) 1 d PDU A 1
S2 S 0.5565(2) 1.1617(2) 0.41889(7) 0.0297(6) Uani 0.499(3) 1 d PDU A 1
S3 S 0.0594(19) 1.0064(8) 0.3107(3) 0.0182(13) Uani 0.499(3) 1 d PDU A 1
S4 S 0.0561(3) 0.59429(17) 0.32544(6) 0.0201(5) Uani 0.499(3) 1 d PDU A 1
Si1 Si 0.1303(11) 0.9620(7) 0.3603(2) 0.0148(13) Uani 0.499(3) 1 d PDU A 1
C3 C 0.6462(12) 0.3433(7) 0.1560(2) 0.0147(17) Uani 0.505(2) 1 d PDU B 1
C4 C 0.7614(7) 0.5633(6) 0.1128(2) 0.0131(15) Uani 0.505(2) 1 d PDU B 1
C53 C 0.6839(9) 0.3746(7) 0.2345(2) 0.0194(18) Uani 0.505(2) 1 d PDU B 1
C54 C 0.7396(8) 0.4738(7) 0.2502(2) 0.0241(18) Uani 0.505(2) 1 d PDU B 1
H54 H 0.7200 0.5349 0.2405 0.029 Uiso 0.505(2) 1 calc PR B 1
C55 C 0.8217(9) 0.4825(7) 0.2792(2) 0.0246(18) Uani 0.505(2) 1 d PDU B 1
H55 H 0.8600 0.5504 0.2890 0.030 Uiso 0.505(2) 1 calc PR B 1
C56 C 0.8502(9) 0.3969(7) 0.2946(2) 0.0256(18) Uani 0.505(2) 1 d PDU B 1
H56 H 0.9106 0.4052 0.3142 0.031 Uiso 0.505(2) 1 calc PR B 1
C57 C 0.7898(12) 0.2980(9) 0.2811(3) 0.033(3) Uani 0.505(2) 1 d PDU B 1
H57 H 0.8038 0.2373 0.2923 0.040 Uiso 0.505(2) 1 calc PR B 1
C58 C 0.7072(12) 0.2867(9) 0.2507(3) 0.028(2) Uani 0.505(2) 1 d PDU B 1
H58 H 0.6676 0.2185 0.2412 0.033 Uiso 0.505(2) 1 calc PR B 1
C59 C 0.4000(9) 0.2875(6) 0.2057(3) 0.0153(10) Uani 0.505(2) 1 d PDU B 1
C60 C 0.3542(11) 0.2819(9) 0.2398(3) 0.019(2) Uani 0.505(2) 1 d PDU B 1
H60 H 0.4206 0.3090 0.2577 0.023 Uiso 0.505(2) 1 calc PR B 1
C61 C 0.2148(12) 0.2380(12) 0.2476(3) 0.026(3) Uani 0.505(2) 1 d PDU B 1
H61 H 0.1836 0.2350 0.2708 0.031 Uiso 0.505(2) 1 calc PR B 1
C62 C 0.1193(13) 0.1976(14) 0.2214(4) 0.026(3) Uani 0.505(2) 1 d PDU B 1
H62 H 0.0216 0.1686 0.2267 0.031 Uiso 0.505(2) 1 calc PR B 1
C63 C 0.1642(13) 0.1990(13) 0.1875(4) 0.021(3) Uani 0.505(2) 1 d PDU B 1
H63 H 0.0975 0.1705 0.1698 0.025 Uiso 0.505(2) 1 calc PR B 1
C64 C 0.3058(14) 0.2417(18) 0.1795(4) 0.017(3) Uani 0.505(2) 1 d PDU B 1
H64 H 0.3383 0.2400 0.1566 0.021 Uiso 0.505(2) 1 calc PR B 1
C65 C 0.5408(17) 0.1698(17) 0.1072(3) 0.019(3) Uani 0.505(2) 1 d PDU B 1
C66 C 0.4055(11) 0.1034(8) 0.1093(3) 0.020(2) Uani 0.505(2) 1 d PDU B 1
H66 H 0.3690 0.0753 0.1309 0.023 Uiso 0.505(2) 1 calc PR B 1
C67 C 0.3206(10) 0.0771(9) 0.0791(3) 0.028(2) Uani 0.505(2) 1 d PDU B 1
H67 H 0.2281 0.0301 0.0800 0.033 Uiso 0.505(2) 1 calc PR B 1
C68 C 0.3777(13) 0.1228(10) 0.0480(3) 0.028(3) Uani 0.505(2) 1 d PDU B 1
H68 H 0.3212 0.1082 0.0277 0.034 Uiso 0.505(2) 1 calc PR B 1
C69 C 0.5123(13) 0.1877(12) 0.0461(3) 0.033(3) Uani 0.505(2) 1 d PDU B 1
H69 H 0.5486 0.2184 0.0247 0.040 Uiso 0.505(2) 1 calc PR B 1
C70 C 0.5944(13) 0.2079(13) 0.0752(3) 0.027(3) Uani 0.505(2) 1 d PDU B 1
H70 H 0.6903 0.2489 0.0736 0.032 Uiso 0.505(2) 1 calc PR B 1
C71 C 0.8326(8) 0.2348(7) 0.1201(2) 0.0144(19) Uani 0.505(2) 1 d PDU B 1
C72 C 0.8543(8) 0.1469(7) 0.1032(3) 0.0211(19) Uani 0.505(2) 1 d PDU B 1
H72 H 0.7820 0.0824 0.1033 0.025 Uiso 0.505(2) 1 calc PR B 1
C73 C 0.9822(9) 0.1536(7) 0.0860(3) 0.0236(19) Uani 0.505(2) 1 d PDU B 1
H73 H 0.9995 0.0928 0.0754 0.028 Uiso 0.505(2) 1 calc PR B 1
C74 C 1.0846(9) 0.2503(7) 0.0844(3) 0.025(2) Uani 0.505(2) 1 d PDU B 1
H74 H 1.1706 0.2556 0.0721 0.029 Uiso 0.505(2) 1 calc PR B 1
C75 C 1.0620(10) 0.3372(8) 0.1003(3) 0.023(2) Uani 0.505(2) 1 d PDU B 1
H75 H 1.1322 0.4027 0.0990 0.028 Uiso 0.505(2) 1 calc PR B 1
C76 C 0.9366(10) 0.3306(8) 0.1185(3) 0.019(2) Uani 0.505(2) 1 d PDU B 1
H76 H 0.9221 0.3911 0.1299 0.023 Uiso 0.505(2) 1 calc PR B 1
C77 C 0.7095(9) 0.5350(7) 0.0365(2) 0.0178(17) Uani 0.505(2) 1 d PDU B 1
C78 C 0.7993(9) 0.4665(7) 0.0361(2) 0.0214(18) Uani 0.505(2) 1 d PDU B 1
H78 H 0.8346 0.4455 0.0570 0.026 Uiso 0.505(2) 1 calc PR B 1
C79 C 0.8359(12) 0.4295(9) 0.0046(3) 0.027(2) Uani 0.505(2) 1 d PDU B 1
H79 H 0.8924 0.3803 0.0040 0.033 Uiso 0.505(2) 1 calc PR B 1
C80 C 0.7901(10) 0.4646(8) -0.0251(3) 0.028(2) Uani 0.505(2) 1 d PDU B 1
H80 H 0.8169 0.4410 -0.0466 0.033 Uiso 0.505(2) 1 calc PR B 1
C81 C 0.7037(10) 0.5353(8) -0.0245(2) 0.031(2) Uani 0.505(2) 1 d PDU B 1
H81 H 0.6724 0.5587 -0.0455 0.037 Uiso 0.505(2) 1 calc PR B 1
C82 C 0.6639(10) 0.5711(8) 0.0063(2) 0.0242(19) Uani 0.505(2) 1 d PDU B 1
H82 H 0.6063 0.6196 0.0068 0.029 Uiso 0.505(2) 1 calc PR B 1
C83 C 0.6008(10) 0.6923(6) 0.0728(2) 0.0174(18) Uani 0.505(2) 1 d PDU B 1
C84 C 0.4780(13) 0.7087(10) 0.0874(5) 0.027(3) Uani 0.505(2) 1 d PDU B 1
H84 H 0.4134 0.6521 0.0987 0.032 Uiso 0.505(2) 1 calc PR B 1
C85 C 0.4486(12) 0.8039(8) 0.0858(4) 0.028(2) Uani 0.505(2) 1 d PDU B 1
H85 H 0.3619 0.8123 0.0951 0.033 Uiso 0.505(2) 1 calc PR B 1
C86 C 0.5427(11) 0.8886(8) 0.0708(3) 0.029(2) Uani 0.505(2) 1 d PDU B 1
H86 H 0.5233 0.9559 0.0705 0.035 Uiso 0.505(2) 1 calc PR B 1
C87 C 0.6650(12) 0.8746(7) 0.0562(3) 0.030(2) Uani 0.505(2) 1 d PDU B 1
H87 H 0.7284 0.9323 0.0450 0.036 Uiso 0.505(2) 1 calc PR B 1
C88 C 0.6982(9) 0.7785(7) 0.0574(3) 0.0237(18) Uani 0.505(2) 1 d PDU B 1
H88 H 0.7851 0.7707 0.0480 0.028 Uiso 0.505(2) 1 calc PR B 1
C89 C 1.0269(7) 0.5973(6) 0.1495(2) 0.0169(15) Uani 0.505(2) 1 d PDU B 1
C90 C 1.1604(8) 0.5864(7) 0.1395(2) 0.0254(18) Uani 0.505(2) 1 d PDU B 1
H90 H 1.1976 0.6119 0.1177 0.030 Uiso 0.505(2) 1 calc PR B 1
C91 C 1.2391(8) 0.5388(7) 0.1609(2) 0.0230(18) Uani 0.505(2) 1 d PDU B 1
H91 H 1.3315 0.5340 0.1544 0.028 Uiso 0.505(2) 1 calc PR B 1
C92 C 1.1809(11) 0.4983(10) 0.1919(3) 0.023(2) Uani 0.505(2) 1 d PDU B 1
H92 H 1.2333 0.4638 0.2065 0.028 Uiso 0.505(2) 1 calc PR B 1
C93 C 1.0482(8) 0.5066(7) 0.2023(2) 0.0248(18) Uani 0.505(2) 1 d PDU B 1
H93 H 1.0094 0.4774 0.2236 0.030 Uiso 0.505(2) 1 calc PR B 1
C94 C 0.9723(12) 0.5584(11) 0.1811(3) 0.020(2) Uani 0.505(2) 1 d PDU B 1
H94 H 0.8826 0.5669 0.1883 0.024 Uiso 0.505(2) 1 calc PR B 1
C95 C 0.8910(10) 0.7653(6) 0.1454(3) 0.013(2) Uani 0.505(2) 1 d PDU B 1
C96 C 0.7557(10) 0.7738(8) 0.1532(3) 0.020(2) Uani 0.505(2) 1 d PDU B 1
H96 H 0.6749 0.7192 0.1466 0.024 Uiso 0.505(2) 1 calc PR B 1
C97 C 0.7370(11) 0.8614(8) 0.1707(4) 0.023(2) Uani 0.505(2) 1 d PDU B 1
H97 H 0.6440 0.8692 0.1749 0.027 Uiso 0.505(2) 1 calc PR B 1
C98 C 0.8554(9) 0.9370(7) 0.1818(3) 0.0252(19) Uani 0.505(2) 1 d PDU B 1
H98 H 0.8431 0.9956 0.1946 0.030 Uiso 0.505(2) 1 calc PR B 1
C99 C 0.9928(9) 0.9294(7) 0.1745(3) 0.029(2) Uani 0.505(2) 1 d PDU B 1
H99 H 1.0734 0.9831 0.1819 0.035 Uiso 0.505(2) 1 calc PR B 1
C100 C 1.0100(9) 0.8429(7) 0.1566(3) 0.0248(19) Uani 0.505(2) 1 d PDU B 1
H100 H 1.1031 0.8360 0.1519 0.030 Uiso 0.505(2) 1 calc PR B 1
P5 P 0.5779(5) 0.3629(3) 0.19593(11) 0.0141(7) Uani 0.505(2) 1 d PDU B 1
P6 P 0.6644(7) 0.2193(4) 0.14274(17) 0.0178(10) Uani 0.505(2) 1 d PDU B 1
P7 P 0.6531(3) 0.5709(2) 0.07803(8) 0.0173(6) Uani 0.505(2) 1 d PDU B 1
P8 P 0.9240(2) 0.65656(19) 0.12020(7) 0.0171(5) Uani 0.505(2) 1 d PDU B 1
S5 S 0.5558(4) 0.5122(3) 0.18468(9) 0.0181(7) Uani 0.505(2) 1 d PDU B 1
S6 S 0.6461(3) 0.1181(2) 0.18005(7) 0.0229(6) Uani 0.505(2) 1 d PDU B 1
S7 S 0.4797(5) 0.4534(4) 0.09423(11) 0.0185(8) Uani 0.505(2) 1 d PDU B 1
S8 S 1.0292(2) 0.70995(18) 0.07827(6) 0.0238(5) Uani 0.505(2) 1 d PDU B 1
Si2 Si 0.6352(4) 0.4635(3) 0.13631(9) 0.0145(7) Uani 0.505(2) 1 d PDU B 1
C1A C 0.2617(12) 1.0764(11) 0.3827(3) 0.022(3) Uani 0.501(3) 1 d PDU A 2
C2A C 0.1479(14) 0.8541(7) 0.3388(3) 0.017(2) Uani 0.501(3) 1 d PDU A 2
C5A C 0.206(2) 1.0494(16) 0.4592(3) 0.015(3) Uani 0.501(3) 1 d PDU A 2
C6A C 0.2873(16) 0.9768(13) 0.4650(3) 0.022(2) Uani 0.501(3) 1 d PDU A 2
H6A H 0.3201 0.9439 0.4460 0.026 Uiso 0.501(3) 1 calc PR A 2
C7A C 0.3204(11) 0.9529(9) 0.4987(3) 0.024(2) Uani 0.501(3) 1 d PDU A 2
H7A H 0.3695 0.9000 0.5023 0.029 Uiso 0.501(3) 1 calc PR A 2
C8A C 0.2839(11) 1.0038(9) 0.5265(3) 0.028(2) Uani 0.501(3) 1 d PDU A 2
H8A H 0.3101 0.9885 0.5491 0.034 Uiso 0.501(3) 1 calc PR A 2
C9A C 0.2070(10) 1.0792(9) 0.5210(2) 0.026(2) Uani 0.501(3) 1 d PDU A 2
H9A H 0.1822 1.1156 0.5402 0.032 Uiso 0.501(3) 1 calc PR A 2
C10A C 0.1661(14) 1.1018(9) 0.4882(3) 0.021(2) Uani 0.501(3) 1 d PDU A 2
H10A H 0.1121 1.1520 0.4851 0.025 Uiso 0.501(3) 1 calc PR A 2
C11A C 0.1074(16) 1.2055(9) 0.4197(2) 0.026(3) Uani 0.501(3) 1 d PDU A 2
C12A C -0.0250(17) 1.2156(12) 0.4094(5) 0.024(3) Uani 0.501(3) 1 d PDU A 2
H12A H -0.0967 1.1559 0.4017 0.029 Uiso 0.501(3) 1 calc PR A 2
C13A C -0.0508(14) 1.3144(11) 0.4106(4) 0.026(3) Uani 0.501(3) 1 d PDU A 2
H13A H -0.1400 1.3246 0.4036 0.031 Uiso 0.501(3) 1 calc PR A 2
C14A C 0.0585(11) 1.3983(9) 0.4224(3) 0.027(3) Uani 0.501(3) 1 d PDU A 2
H14A H 0.0416 1.4663 0.4238 0.033 Uiso 0.501(3) 1 calc PR A 2
C15A C 0.1924(12) 1.3866(9) 0.4324(3) 0.029(3) Uani 0.501(3) 1 d PDU A 2
H15A H 0.2640 1.4459 0.4403 0.034 Uiso 0.501(3) 1 calc PR A 2
C16A C 0.2198(13) 1.2894(10) 0.4307(3) 0.019(2) Uani 0.501(3) 1 d PDU A 2
H16A H 0.3104 1.2795 0.4366 0.022 Uiso 0.501(3) 1 calc PR A 2
C17A C 0.3877(10) 1.2799(6) 0.3509(3) 0.0181(19) Uani 0.501(3) 1 d PDU A 2
C18A C 0.2546(10) 1.2928(7) 0.3454(3) 0.017(2) Uani 0.501(3) 1 d PDU A 2
H18A H 0.1737 1.2406 0.3532 0.020 Uiso 0.501(3) 1 calc PR A 2
C19A C 0.2362(11) 1.3804(7) 0.3288(3) 0.024(2) Uani 0.501(3) 1 d PDU A 2
H19A H 0.1424 1.3872 0.3249 0.029 Uiso 0.501(3) 1 calc PR A 2
C20A C 0.3500(9) 1.4580(6) 0.3176(3) 0.0251(19) Uani 0.501(3) 1 d PDU A 2
H20A H 0.3372 1.5206 0.3074 0.030 Uiso 0.501(3) 1 calc PR A 2
C21A C 0.4847(9) 1.4422(6) 0.3216(3) 0.0273(19) Uani 0.501(3) 1 d PDU A 2
H21A H 0.5644 1.4919 0.3121 0.033 Uiso 0.501(3) 1 calc PR A 2
C22A C 0.5059(8) 1.3575(6) 0.3388(2) 0.0229(18) Uani 0.501(3) 1 d PDU A 2
H22A H 0.5998 1.3509 0.3427 0.028 Uiso 0.501(3) 1 calc PR A 2
C23A C 0.5215(9) 1.1109(6) 0.3468(2) 0.017(2) Uani 0.501(3) 1 d PDU A 2
C24A C 0.4739(14) 1.0783(13) 0.3141(3) 0.022(3) Uani 0.501(3) 1 d PDU A 2
H24A H 0.3866 1.0901 0.3063 0.027 Uiso 0.501(3) 1 calc PR A 2
C25A C 0.5487(9) 1.0293(8) 0.2925(3) 0.021(2) Uani 0.501(3) 1 d PDU A 2
H25A H 0.5137 1.0082 0.2700 0.026 Uiso 0.501(3) 1 calc PR A 2
C26A C 0.6757(11) 1.0110(9) 0.3037(3) 0.024(2) Uani 0.501(3) 1 d PDU A 2
H26A H 0.7266 0.9743 0.2897 0.028 Uiso 0.501(3) 1 calc PR A 2
C27A C 0.7277(9) 1.0484(8) 0.3366(3) 0.026(2) Uani 0.501(3) 1 d PDU A 2
H27A H 0.8167 1.0390 0.3442 0.031 Uiso 0.501(3) 1 calc PR A 2
C28A C 0.6517(8) 1.0985(8) 0.3583(2) 0.0228(19) Uani 0.501(3) 1 d PDU A 2
H28A H 0.6878 1.1235 0.3803 0.027 Uiso 0.501(3) 1 calc PR A 2
C29A C 0.1766(16) 0.8711(8) 0.2600(3) 0.019(2) Uani 0.501(3) 1 d PDU A 2
C30A C 0.1889(10) 0.7768(7) 0.2451(3) 0.026(2) Uani 0.501(3) 1 d PDU A 2
H30A H 0.1416 0.7107 0.2548 0.032 Uiso 0.501(3) 1 calc PR A 2
C31A C 0.2729(9) 0.7821(8) 0.2153(3) 0.024(2) Uani 0.501(3) 1 d PDU A 2
H31A H 0.2817 0.7187 0.2048 0.028 Uiso 0.501(3) 1 calc PR A 2
C32A C 0.3416(14) 0.8766(9) 0.2016(3) 0.023(2) Uani 0.501(3) 1 d PDU A 2
H32A H 0.3997 0.8792 0.1818 0.028 Uiso 0.501(3) 1 calc PR A 2
C33A C 0.3268(9) 0.9685(7) 0.2164(2) 0.0227(17) Uani 0.501(3) 1 d PDU A 2
H33A H 0.3729 1.0345 0.2064 0.027 Uiso 0.501(3) 1 calc PR A 2
C34A C 0.2456(9) 0.9651(7) 0.2454(2) 0.0195(16) Uani 0.501(3) 1 d PDU A 2
H34A H 0.2373 1.0291 0.2555 0.023 Uiso 0.501(3) 1 calc PR A 2
C35A C -0.1060(11) 0.7959(8) 0.2906(3) 0.017(3) Uani 0.501(3) 1 d PDU A 2
C36A C -0.1964(12) 0.7607(15) 0.3183(3) 0.015(3) Uani 0.501(3) 1 d PDU A 2
H36A H -0.1588 0.7676 0.3410 0.018 Uiso 0.501(3) 1 calc PR A 2
C37A C -0.3413(13) 0.7153(17) 0.3130(4) 0.019(3) Uani 0.501(3) 1 d PDU A 2
H37A H -0.4029 0.6928 0.3320 0.023 Uiso 0.501(3) 1 calc PR A 2
C38A C -0.3945(13) 0.7034(17) 0.2795(4) 0.021(3) Uani 0.501(3) 1 d PDU A 2
H38A H -0.4932 0.6729 0.2756 0.026 Uiso 0.501(3) 1 calc PR A 2
C39A C -0.3050(14) 0.7357(18) 0.2518(4) 0.023(3) Uani 0.501(3) 1 d PDU A 2
H39A H -0.3430 0.7280 0.2291 0.027 Uiso 0.501(3) 1 calc PR A 2
C40A C -0.1588(13) 0.7796(16) 0.2569(3) 0.016(3) Uani 0.501(3) 1 d PDU A 2
H40A H -0.0964 0.7980 0.2379 0.020 Uiso 0.501(3) 1 calc PR A 2
C41A C 0.3285(10) 0.7534(8) 0.3787(3) 0.016(2) Uani 0.501(3) 1 d PDU A 2
C42A C 0.4353(11) 0.8458(8) 0.3786(4) 0.021(2) Uani 0.501(3) 1 d PDU A 2
H42A H 0.4245 0.9038 0.3652 0.025 Uiso 0.501(3) 1 calc PR A 2
C43A C 0.5576(10) 0.8549(8) 0.3977(3) 0.024(2) Uani 0.501(3) 1 d PDU A 2
H43A H 0.6291 0.9198 0.3981 0.029 Uiso 0.501(3) 1 calc PR A 2
C44A C 0.5767(8) 0.7691(8) 0.4163(2) 0.0221(19) Uani 0.501(3) 1 d PDU A 2
H44A H 0.6625 0.7749 0.4288 0.027 Uiso 0.501(3) 1 calc PR A 2
C45A C 0.4712(9) 0.6758(8) 0.4166(3) 0.0245(19) Uani 0.501(3) 1 d PDU A 2
H45A H 0.4832 0.6174 0.4295 0.029 Uiso 0.501(3) 1 calc PR A 2
C46A C 0.3481(9) 0.6681(8) 0.3979(2) 0.0220(19) Uani 0.501(3) 1 d PDU A 2
H46A H 0.2754 0.6038 0.3980 0.026 Uiso 0.501(3) 1 calc PR A 2
C47A C 0.0304(12) 0.6798(11) 0.3878(3) 0.020(2) Uani 0.501(3) 1 d PDU A 2
C48A C 0.0467(12) 0.7232(12) 0.4212(3) 0.022(2) Uani 0.501(3) 1 d PDU A 2
H48A H 0.1235 0.7830 0.4261 0.027 Uiso 0.501(3) 1 calc PR A 2
C49A C -0.0503(11) 0.6785(9) 0.4477(3) 0.032(2) Uani 0.501(3) 1 d PDU A 2
H49A H -0.0354 0.7040 0.4706 0.038 Uiso 0.501(3) 1 calc PR A 2
C50A C -0.1670(13) 0.5969(11) 0.4391(4) 0.034(3) Uani 0.501(3) 1 d PDU A 2
H50A H -0.2353 0.5687 0.4563 0.041 Uiso 0.501(3) 1 calc PR A 2
C51A C -0.1879(10) 0.5542(8) 0.4056(3) 0.031(2) Uani 0.501(3) 1 d PDU A 2
H51A H -0.2668 0.4962 0.4005 0.037 Uiso 0.501(3) 1 calc PR A 2
C52A C -0.0923(9) 0.5979(7) 0.3805(3) 0.0253(19) Uani 0.501(3) 1 d PDU A 2
H52A H -0.1092 0.5724 0.3576 0.030 Uiso 0.501(3) 1 calc PR A 2
P2A P 0.4195(5) 1.1721(3) 0.37562(12) 0.0164(8) Uani 0.501(3) 1 d PDU A 2
P3A P 0.0755(8) 0.8688(6) 0.29928(17) 0.0164(12) Uani 0.501(3) 1 d PDU A 2
P4A P 0.1625(4) 0.7327(4) 0.35452(13) 0.0174(8) Uani 0.501(3) 1 d PDU A 2
S1A S -0.0217(7) 0.9632(9) 0.3994(2) 0.0163(19) Uani 0.501(3) 1 d PDU A 2
S2A S 0.5256(2) 1.2249(2) 0.41809(6) 0.0234(6) Uani 0.501(3) 1 d PDU A 2
S3A S 0.0632(19) 1.0222(8) 0.3088(3) 0.0187(15) Uani 0.501(3) 1 d PDU A 2
S4A S 0.1465(3) 0.62838(18) 0.31754(6) 0.0222(6) Uani 0.501(3) 1 d PDU A 2
Si1A Si 0.1374(12) 0.9764(7) 0.3580(2) 0.0199(15) Uani 0.501(3) 1 d PDU A 2
C3A C 0.6394(12) 0.3176(7) 0.1640(2) 0.0151(18) Uani 0.495(2) 1 d PDU B 2
C4A C 0.7813(7) 0.5421(6) 0.1250(2) 0.0165(16) Uani 0.495(2) 1 d PDU B 2
C53A C 0.6570(9) 0.3315(8) 0.2432(2) 0.0165(17) Uani 0.495(2) 1 d PDU B 2
C54A C 0.6471(9) 0.4007(7) 0.2696(2) 0.0257(18) Uani 0.495(2) 1 d PDU B 2
H54A H 0.5886 0.4480 0.2669 0.031 Uiso 0.495(2) 1 calc PR B 2
C55A C 0.7225(10) 0.4005(7) 0.2998(2) 0.031(2) Uani 0.495(2) 1 d PDU B 2
H55A H 0.7160 0.4485 0.3177 0.037 Uiso 0.495(2) 1 calc PR B 2
C56A C 0.8065(10) 0.3324(9) 0.3044(2) 0.030(2) Uani 0.495(2) 1 d PDU B 2
H56A H 0.8568 0.3320 0.3254 0.036 Uiso 0.495(2) 1 calc PR B 2
C57A C 0.8167(11) 0.2647(8) 0.2782(3) 0.024(2) Uani 0.495(2) 1 d PDU B 2
H57A H 0.8743 0.2170 0.2813 0.029 Uiso 0.495(2) 1 calc PR B 2
C58A C 0.7450(11) 0.2639(8) 0.2470(3) 0.021(2) Uani 0.495(2) 1 d PDU B 2
H58A H 0.7561 0.2183 0.2288 0.025 Uiso 0.495(2) 1 calc PR B 2
C59A C 0.3788(9) 0.2708(6) 0.2097(3) 0.0153(10) Uani 0.495(2) 1 d PDU B 2
C60A C 0.3189(11) 0.2508(9) 0.2419(3) 0.019(2) Uani 0.495(2) 1 d PDU B 2
H60A H 0.3776 0.2592 0.2618 0.023 Uiso 0.495(2) 1 calc PR B 2
C61A C 0.1721(11) 0.2184(10) 0.2447(3) 0.016(2) Uani 0.495(2) 1 d PDU B 2
H61A H 0.1300 0.2110 0.2669 0.019 Uiso 0.495(2) 1 calc PR B 2
C62A C 0.0850(12) 0.1966(13) 0.2158(3) 0.018(2) Uani 0.495(2) 1 d PDU B 2
H62A H -0.0152 0.1703 0.2183 0.022 Uiso 0.495(2) 1 calc PR B 2
C63A C 0.1447(14) 0.2132(14) 0.1832(4) 0.020(3) Uani 0.495(2) 1 d PDU B 2
H63A H 0.0861 0.1987 0.1633 0.024 Uiso 0.495(2) 1 calc PR B 2
C64A C 0.2905(14) 0.2509(19) 0.1803(4) 0.015(3) Uani 0.495(2) 1 d PDU B 2
H64A H 0.3320 0.2638 0.1581 0.018 Uiso 0.495(2) 1 calc PR B 2
C65A C 0.5347(17) 0.1622(17) 0.1091(3) 0.018(3) Uani 0.495(2) 1 d PDU B 2
C66A C 0.4198(12) 0.0756(8) 0.1147(3) 0.025(3) Uani 0.495(2) 1 d PDU B 2
H66A H 0.4043 0.0441 0.1368 0.030 Uiso 0.495(2) 1 calc PR B 2
C67A C 0.3273(11) 0.0352(9) 0.0875(3) 0.032(2) Uani 0.495(2) 1 d PDU B 2
H67A H 0.2487 -0.0242 0.0911 0.039 Uiso 0.495(2) 1 calc PR B 2
C68A C 0.3504(12) 0.0825(10) 0.0548(3) 0.030(3) Uani 0.495(2) 1 d PDU B 2
H68A H 0.2879 0.0549 0.0363 0.036 Uiso 0.495(2) 1 calc PR B 2
C69A C 0.4641(13) 0.1692(12) 0.0498(3) 0.028(3) Uani 0.495(2) 1 d PDU B 2
H69A H 0.4800 0.2013 0.0278 0.034 Uiso 0.495(2) 1 calc PR B 2
C70A C 0.5557(12) 0.2096(13) 0.0771(3) 0.023(3) Uani 0.495(2) 1 d PDU B 2
H70A H 0.6330 0.2700 0.0737 0.027 Uiso 0.495(2) 1 calc PR B 2
C71A C 0.8219(9) 0.2021(7) 0.1305(3) 0.0155(19) Uani 0.495(2) 1 d PDU B 2
C72A C 0.8492(9) 0.1119(8) 0.1177(3) 0.023(2) Uani 0.495(2) 1 d PDU B 2
H72A H 0.7801 0.0461 0.1197 0.027 Uiso 0.495(2) 1 calc PR B 2
C73A C 0.9786(9) 0.1175(7) 0.1018(3) 0.0227(18) Uani 0.495(2) 1 d PDU B 2
H73A H 0.9989 0.0548 0.0937 0.027 Uiso 0.495(2) 1 calc PR B 2
C74A C 1.0792(9) 0.2137(8) 0.0976(3) 0.023(2) Uani 0.495(2) 1 d PDU B 2
H74A H 1.1659 0.2172 0.0859 0.027 Uiso 0.495(2) 1 calc PR B 2
C75A C 1.0513(10) 0.3037(8) 0.1107(3) 0.021(2) Uani 0.495(2) 1 d PDU B 2
H75A H 1.1193 0.3699 0.1084 0.026 Uiso 0.495(2) 1 calc PR B 2
C76A C 0.9229(10) 0.2974(8) 0.1274(3) 0.021(2) Uani 0.495(2) 1 d PDU B 2
H76A H 0.9044 0.3594 0.1368 0.025 Uiso 0.495(2) 1 calc PR B 2
C77A C 0.7420(9) 0.5127(7) 0.0484(2) 0.0192(17) Uani 0.495(2) 1 d PDU B 2
C78A C 0.8328(10) 0.4440(7) 0.0503(3) 0.0242(19) Uani 0.495(2) 1 d PDU B 2
H78A H 0.8695 0.4293 0.0719 0.029 Uiso 0.495(2) 1 calc PR B 2
C79A C 0.8675(11) 0.3989(9) 0.0206(3) 0.034(2) Uani 0.495(2) 1 d PDU B 2
H79A H 0.9259 0.3510 0.0217 0.041 Uiso 0.495(2) 1 calc PR B 2
C80A C 0.8177(14) 0.4231(12) -0.0103(3) 0.040(3) Uani 0.495(2) 1 d PDU B 2
H80A H 0.8442 0.3929 -0.0307 0.048 Uiso 0.495(2) 1 calc PR B 2
C81A C 0.7292(12) 0.4908(9) -0.0128(3) 0.039(2) Uani 0.495(2) 1 d PDU B 2
H81A H 0.6939 0.5052 -0.0345 0.046 Uiso 0.495(2) 1 calc PR B 2
C82A C 0.6926(11) 0.5375(9) 0.0171(3) 0.028(2) Uani 0.495(2) 1 d PDU B 2
H82A H 0.6345 0.5855 0.0158 0.034 Uiso 0.495(2) 1 calc PR B 2
C83A C 0.6419(9) 0.6776(6) 0.0806(3) 0.0188(18) Uani 0.495(2) 1 d PDU B 2
C84A C 0.5071(14) 0.6941(9) 0.0848(5) 0.026(3) Uani 0.495(2) 1 d PDU B 2
H84A H 0.4299 0.6372 0.0917 0.031 Uiso 0.495(2) 1 calc PR B 2
C85A C 0.4844(13) 0.7909(9) 0.0793(4) 0.036(3) Uani 0.495(2) 1 d PDU B 2
H85A H 0.3925 0.8013 0.0832 0.044 Uiso 0.495(2) 1 calc PR B 2
C86A C 0.5921(13) 0.8734(9) 0.0682(4) 0.036(3) Uani 0.495(2) 1 d PDU B 2
H86A H 0.5741 0.9400 0.0639 0.043 Uiso 0.495(2) 1 calc PR B 2
C87A C 0.7271(11) 0.8601(8) 0.0632(3) 0.032(2) Uani 0.495(2) 1 d PDU B 2
H87A H 0.8025 0.9174 0.0557 0.039 Uiso 0.495(2) 1 calc PR B 2
C88A C 0.7513(9) 0.7628(7) 0.0692(3) 0.0248(19) Uani 0.495(2) 1 d PDU B 2
H88A H 0.8438 0.7532 0.0656 0.030 Uiso 0.495(2) 1 calc PR B 2
C89A C 1.0063(11) 0.5741(10) 0.1743(3) 0.013(2) Uani 0.495(2) 1 d PDU B 2
C90A C 1.1171(8) 0.5243(6) 0.1738(2) 0.0192(16) Uani 0.495(2) 1 d PDU B 2
H90A H 1.1659 0.5195 0.1530 0.023 Uiso 0.495(2) 1 calc PR B 2
C91A C 1.1557(12) 0.4821(10) 0.2038(3) 0.024(2) Uani 0.495(2) 1 d PDU B 2
H91A H 1.2307 0.4478 0.2034 0.029 Uiso 0.495(2) 1 calc PR B 2
C92A C 1.0868(9) 0.4890(7) 0.2345(2) 0.0297(19) Uani 0.495(2) 1 d PDU B 2
H92A H 1.1130 0.4588 0.2549 0.036 Uiso 0.495(2) 1 calc PR B 2
C93A C 0.9789(8) 0.5406(7) 0.2351(2) 0.0237(18) Uani 0.495(2) 1 d PDU B 2
H93A H 0.9331 0.5480 0.2561 0.028 Uiso 0.495(2) 1 calc PR B 2
C94A C 0.9376(8) 0.5814(6) 0.2050(2) 0.0165(15) Uani 0.495(2) 1 d PDU B 2
H94A H 0.8616 0.6146 0.2055 0.020 Uiso 0.495(2) 1 calc PR B 2
C95A C 0.9266(10) 0.7529(7) 0.1456(3) 0.014(2) Uani 0.495(2) 1 d PDU B 2
C96A C 0.8009(10) 0.7650(7) 0.1600(3) 0.021(2) Uani 0.495(2) 1 d PDU B 2
H96A H 0.7264 0.7040 0.1648 0.025 Uiso 0.495(2) 1 calc PR B 2
C97A C 0.7814(11) 0.8634(8) 0.1674(4) 0.023(2) Uani 0.495(2) 1 d PDU B 2
H97A H 0.6953 0.8698 0.1776 0.027 Uiso 0.495(2) 1 calc PR B 2
C98A C 0.8888(9) 0.9524(7) 0.1598(3) 0.028(2) Uani 0.495(2) 1 d PDU B 2
H98A H 0.8766 1.0206 0.1645 0.033 Uiso 0.495(2) 1 calc PR B 2
C99A C 1.0146(8) 0.9413(6) 0.1454(2) 0.0226(18) Uani 0.495(2) 1 d PDU B 2
H99A H 1.0893 1.0022 0.1405 0.027 Uiso 0.495(2) 1 calc PR B 2
C10B C 1.0319(8) 0.8438(6) 0.1382(3) 0.0199(18) Uani 0.495(2) 1 d PDU B 2
H10B H 1.1180 0.8379 0.1279 0.024 Uiso 0.495(2) 1 calc PR B 2
P5A P 0.5634(5) 0.3338(3) 0.20317(11) 0.0161(8) Uani 0.495(2) 1 d PDU B 2
P6A P 0.6463(7) 0.1946(4) 0.14765(17) 0.0169(10) Uani 0.495(2) 1 d PDU B 2
P7A P 0.6831(3) 0.5542(2) 0.08889(8) 0.0163(6) Uani 0.495(2) 1 d PDU B 2
P8A P 0.9510(2) 0.62395(18) 0.13463(7) 0.0141(5) Uani 0.495(2) 1 d PDU B 2
S5A S 0.5652(4) 0.4914(3) 0.19511(9) 0.0181(7) Uani 0.495(2) 1 d PDU B 2
S6A S 0.5798(3) 0.0826(2) 0.18170(7) 0.0227(6) Uani 0.495(2) 1 d PDU B 2
S7A S 0.4995(5) 0.4440(4) 0.10352(11) 0.0173(8) Uani 0.495(2) 1 d PDU B 2
S8A S 1.0925(2) 0.63427(17) 0.09810(6) 0.0200(5) Uani 0.495(2) 1 d PDU B 2
Si2A Si 0.6471(4) 0.4457(3) 0.14696(10) 0.0151(7) Uani 0.495(2) 1 d PDU B 2
C101 C 0.3273(8) 0.6557(5) 0.50022(19) 0.081(3) Uani 1 1 d . . .
H10C H 0.3362 0.6691 0.5250 0.122 Uiso 1 1 calc R . .
H10D H 0.2307 0.6547 0.4927 0.122 Uiso 1 1 calc R . .
H10E H 0.3964 0.7116 0.4880 0.122 Uiso 1 1 calc R . .
C102 C 0.4866(6) 0.5521(4) 0.50567(15) 0.0431(14) Uani 1 1 d . . .
H10F H 0.4873 0.5567 0.5311 0.052 Uiso 1 1 calc R . .
H10G H 0.5624 0.6117 0.4967 0.052 Uiso 1 1 calc R . .
O1 O 0.3545(4) 0.5570(3) 0.49288(10) 0.0497(11) Uani 1 1 d . . .
P1 P 0.15190(10) 1.07902(8) 0.41733(3) 0.0167(2) Uani 1 1 d D . .
C103 C 0.8237(11) 0.1493(8) 1.0054(3) 0.040(3) Uani 0.50 1 d P C -1
H10H H 0.9025 0.2066 1.0139 0.060 Uiso 0.50 1 calc PR C -1
H10I H 0.7385 0.1458 1.0192 0.060 Uiso 0.50 1 calc PR C -1
H10J H 0.8039 0.1624 0.9813 0.060 Uiso 0.50 1 calc PR C -1
O2 O 0.8620(6) 0.0513(5) 1.00795(17) 0.0242(14) Uani 0.50 1 d P C -1
C104 C 0.9850(12) 0.0481(10) 0.9889(4) 0.032(3) Uani 0.50 1 d P C -1
H10K H 1.0673 0.1048 0.9970 0.038 Uiso 0.50 1 calc PR C -1
H10L H 0.9691 0.0599 0.9642 0.038 Uiso 0.50 1 calc PR C -1
C105 C 1.0168(12) -0.0577(9) 0.9935(3) 0.029(3) Uani 0.50 1 d P C -1
H10M H 0.9288 -0.1149 0.9898 0.034 Uiso 0.50 1 calc PR C -1
H10N H 1.0883 -0.0661 0.9764 0.034 Uiso 0.50 1 calc PR C -1
O3 O 1.0691(7) -0.0643(5) 1.02678(19) 0.0303(17) Uani 0.50 1 d P C -1
C106 C 1.1185(11) -0.1577(8) 1.0299(3) 0.043(3) Uani 0.50 1 d P C -1
H10O H 1.0519 -0.2164 1.0181 0.064 Uiso 0.50 1 calc PR C -1
H10P H 1.1243 -0.1751 1.0543 0.064 Uiso 0.50 1 calc PR C -1
H10Q H 1.2131 -0.1456 1.0195 0.064 Uiso 0.50 1 calc PR C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
P1 C1 P2 123.6(6) . .
P1 C1 Si1 98.1(5) . .
P2 C1 Si1 137.8(7) . .
P3 C2 P4 121.8(6) . .
P3 C2 Si1 97.7(5) . .
P4 C2 Si1 137.6(6) . .
C10 C5 C6 123.8(11) . .
C10 C5 P1 122.2(10) . .
C6 C5 P1 113.6(9) . .
C5 C6 C7 117.0(11) . .
C5 C6 H6 121.5 . .
C7 C6 H6 121.5 . .
C8 C7 C6 120.8(11) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C8 C9 121.3(10) . .
C7 C8 H8 119.4 . .
C9 C8 H8 119.4 . .
C8 C9 C10 120.2(11) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C5 C10 C9 116.8(10) . .
C5 C10 H10 121.6 . .
C9 C10 H10 121.6 . .
C12 C11 C16 115.0(10) . .
C12 C11 P1 121.8(10) . .
C16 C11 P1 123.1(10) . .
C13 C12 C11 122.5(11) . .
C13 C12 H12 118.8 . .
C11 C12 H12 118.8 . .
C12 C13 C14 121.0(11) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C13 C14 C15 117.6(10) . .
C13 C14 H14 121.2 . .
C15 C14 H14 121.2 . .
C16 C15 C14 120.5(10) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C11 123.2(9) . .
C15 C16 H16 118.4 . .
C11 C16 H16 118.4 . .
C18 C17 C22 117.6(8) . .
C18 C17 P2 121.6(7) . .
C22 C17 P2 120.8(7) . .
C17 C18 C19 122.0(9) . .
C17 C18 H18 119.0 . .
C19 C18 H18 119.0 . .
C18 C19 C20 120.1(9) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C21 C20 C19 118.1(8) . .
C21 C20 H20 121.0 . .
C19 C20 H20 121.0 . .
C22 C21 C20 121.0(8) . .
C22 C21 H21 119.5 . .
C20 C21 H21 119.5 . .
C21 C22 C17 121.1(8) . .
C21 C22 H22 119.4 . .
C17 C22 H22 119.4 . .
C24 C23 C28 120.7(9) . .
C24 C23 P2 121.7(7) . .
C28 C23 P2 117.6(8) . .
C25 C24 C23 122.3(11) . .
C25 C24 H24 118.9 . .
C23 C24 H24 118.9 . .
C24 C25 C26 118.2(12) . .
C24 C25 H25 120.9 . .
C26 C25 H25 120.9 . .
C25 C26 C27 120.4(10) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C28 C27 C26 121.3(10) . .
C28 C27 H27 119.4 . .
C26 C27 H27 119.4 . .
C27 C28 C23 116.9(10) . .
C27 C28 H28 121.5 . .
C23 C28 H28 121.5 . .
C34 C29 C30 119.8(8) . .
C34 C29 P3 119.7(7) . .
C30 C29 P3 120.5(8) . .
C29 C30 C31 118.8(9) . .
C29 C30 H30 120.6 . .
C31 C30 H30 120.6 . .
C32 C31 C30 120.5(8) . .
C32 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
C31 C32 C33 120.7(9) . .
C31 C32 H32 119.6 . .
C33 C32 H32 119.6 . .
C34 C33 C32 119.1(9) . .
C34 C33 H33 120.4 . .
C32 C33 H33 120.4 . .
C33 C34 C29 121.0(8) . .
C33 C34 H34 119.5 . .
C29 C34 H34 119.5 . .
C40 C35 C36 118.0(9) . .
C40 C35 P3 122.6(9) . .
C36 C35 P3 119.3(8) . .
C37 C36 C35 121.6(10) . .
C37 C36 H36 119.2 . .
C35 C36 H36 119.2 . .
C36 C37 C38 119.4(11) . .
C36 C37 H37 120.3 . .
C38 C37 H37 120.3 . .
C39 C38 C37 119.9(11) . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 C40 120.8(11) . .
C38 C39 H39 119.6 . .
C40 C39 H39 119.6 . .
C39 C40 C35 120.1(10) . .
C39 C40 H40 120.0 . .
C35 C40 H40 120.0 . .
C42 C41 C46 118.2(8) . .
C42 C41 P4 122.2(7) . .
C46 C41 P4 119.5(7) . .
C41 C42 C43 119.9(10) . .
C41 C42 H42 120.1 . .
C43 C42 H42 120.1 . .
C44 C43 C42 119.6(10) . .
C44 C43 H43 120.2 . .
C42 C43 H43 120.2 . .
C45 C44 C43 121.8(8) . .
C45 C44 H44 119.1 . .
C43 C44 H44 119.1 . .
C44 C45 C46 118.3(8) . .
C44 C45 H45 120.9 . .
C46 C45 H45 120.9 . .
C45 C46 C41 122.3(9) . .
C45 C46 H46 118.9 . .
C41 C46 H46 118.9 . .
C52 C47 C48 118.6(9) . .
C52 C47 P4 121.3(9) . .
C48 C47 P4 120.1(7) . .
C47 C48 C49 120.5(10) . .
C47 C48 H48 119.8 . .
C49 C48 H48 119.8 . .
C50 C49 C48 117.9(10) . .
C50 C49 H49 121.0 . .
C48 C49 H49 121.0 . .
C49 C50 C51 122.6(11) . .
C49 C50 H50 118.7 . .
C51 C50 H50 118.7 . .
C52 C51 C50 117.2(10) . .
C52 C51 H51 121.4 . .
C50 C51 H51 121.4 . .
C51 C52 C47 123.1(10) . .
C51 C52 H52 118.5 . .
C47 C52 H52 118.5 . .
C1 P2 C17 105.7(6) . .
C1 P2 C23 106.9(5) . .
C17 P2 C23 105.6(5) . .
C1 P2 S2 115.1(5) . .
C17 P2 S2 109.7(4) . .
C23 P2 S2 113.2(4) . .
C2 P3 C35 118.0(6) . .
C2 P3 C29 121.0(7) . .
C35 P3 C29 109.3(6) . .
C2 P3 S3 95.2(4) . .
C35 P3 S3 104.4(6) . .
C29 P3 S3 105.4(6) . .
C2 P3 Si1 42.4(3) . .
C35 P3 Si1 119.9(5) . .
C29 P3 Si1 129.3(5) . .
S3 P3 Si1 53.0(3) . .
C2 P4 C47 110.0(6) . .
C2 P4 C41 108.9(5) . .
C47 P4 C41 100.8(6) . .
C2 P4 S4 112.9(4) . .
C47 P4 S4 109.7(4) . .
C41 P4 S4 114.0(4) . .
P1 S1 Si1 77.2(3) . .
P3 S3 Si1 77.2(3) . .
C2 Si1 C1 134.9(8) . .
C2 Si1 S3 89.6(4) . .
C1 Si1 S3 117.4(7) . .
C2 Si1 S1 115.3(7) . .
C1 Si1 S1 89.0(5) . .
S3 Si1 S1 111.3(6) . .
C2 Si1 P3 39.9(3) . .
C1 Si1 P3 149.2(6) . .
S3 Si1 P3 49.8(2) . .
S1 Si1 P3 121.3(5) . .
C2 Si1 P1 145.3(6) . .
C1 Si1 P1 39.8(3) . .
S3 Si1 P1 124.2(5) . .
S1 Si1 P1 49.3(3) . .
P3 Si1 P1 168.8(5) . .
P5 C3 P6 122.2(6) . .
P5 C3 Si2 98.2(4) . .
P6 C3 Si2 137.4(6) . .
P7 C4 P8 122.4(5) . .
P7 C4 Si2 97.5(3) . .
P8 C4 Si2 138.5(5) . .
C58 C53 C54 118.0(8) . .
C58 C53 P5 121.3(7) . .
C54 C53 P5 120.6(7) . .
C55 C54 C53 120.4(8) . .
C55 C54 H54 119.8 . .
C53 C54 H54 119.8 . .
C56 C55 C54 122.1(8) . .
C56 C55 H55 119.0 . .
C54 C55 H55 119.0 . .
C55 C56 C57 118.8(8) . .
C55 C56 H56 120.6 . .
C57 C56 H56 120.6 . .
C56 C57 C58 120.3(10) . .
C56 C57 H57 119.8 . .
C58 C57 H57 119.8 . .
C53 C58 C57 120.2(9) . .
C53 C58 H58 119.9 . .
C57 C58 H58 119.9 . .
C64 C59 C60 120.2(9) . .
C64 C59 P5 120.8(8) . .
C60 C59 P5 118.8(7) . .
C61 C60 C59 120.4(9) . .
C61 C60 H60 119.8 . .
C59 C60 H60 119.8 . .
C60 C61 C62 119.3(10) . .
C60 C61 H61 120.3 . .
C62 C61 H61 120.3 . .
C61 C62 C63 120.9(10) . .
C61 C62 H62 119.5 . .
C63 C62 H62 119.5 . .
C64 C63 C62 119.9(11) . .
C64 C63 H63 120.0 . .
C62 C63 H63 120.0 . .
C63 C64 C59 119.0(11) . .
C63 C64 H64 120.5 . .
C59 C64 H64 120.5 . .
C66 C65 C70 119.3(9) . .
C66 C65 P6 127.3(9) . .
C70 C65 P6 113.3(8) . .
C65 C66 C67 119.9(10) . .
C65 C66 H66 120.0 . .
C67 C66 H66 120.0 . .
C68 C67 C66 117.9(9) . .
C68 C67 H67 121.0 . .
C66 C67 H67 121.0 . .
C69 C68 C67 121.7(10) . .
C69 C68 H68 119.1 . .
C67 C68 H68 119.1 . .
C68 C69 C70 119.2(11) . .
C68 C69 H69 120.4 . .
C70 C69 H69 120.4 . .
C69 C70 C65 121.7(10) . .
C69 C70 H70 119.2 . .
C65 C70 H70 119.2 . .
C72 C71 C76 119.7(7) . .
C72 C71 P6 117.5(7) . .
C76 C71 P6 122.8(6) . .
C71 C72 C73 120.0(8) . .
C71 C72 H72 120.0 . .
C73 C72 H72 120.0 . .
C72 C73 C74 119.5(8) . .
C72 C73 H73 120.2 . .
C74 C73 H73 120.2 . .
C75 C74 C73 120.5(8) . .
C75 C74 H74 119.8 . .
C73 C74 H74 119.8 . .
C74 C75 C76 120.4(9) . .
C74 C75 H75 119.8 . .
C76 C75 H75 119.8 . .
C75 C76 C71 119.8(8) . .
C75 C76 H76 120.1 . .
C71 C76 H76 120.1 . .
C82 C77 C78 121.3(8) . .
C82 C77 P7 121.6(6) . .
C78 C77 P7 117.1(7) . .
C79 C78 C77 119.2(9) . .
C79 C78 H78 120.4 . .
C77 C78 H78 120.4 . .
C80 C79 C78 119.4(10) . .
C80 C79 H79 120.3 . .
C78 C79 H79 120.3 . .
C79 C80 C81 120.9(9) . .
C79 C80 H80 119.6 . .
C81 C80 H80 119.6 . .
C82 C81 C80 120.6(9) . .
C82 C81 H81 119.7 . .
C80 C81 H81 119.7 . .
C77 C82 C81 118.5(8) . .
C77 C82 H82 120.8 . .
C81 C82 H82 120.8 . .
C84 C83 C88 118.4(8) . .
C84 C83 P7 122.6(7) . .
C88 C83 P7 118.3(7) . .
C85 C84 C83 121.2(10) . .
C85 C84 H84 119.4 . .
C83 C84 H84 119.4 . .
C84 C85 C86 120.8(9) . .
C84 C85 H85 119.6 . .
C86 C85 H85 119.6 . .
C87 C86 C85 119.1(9) . .
C87 C86 H86 120.5 . .
C85 C86 H86 120.5 . .
C86 C87 C88 121.6(9) . .
C86 C87 H87 119.2 . .
C88 C87 H87 119.2 . .
C87 C88 C83 118.8(8) . .
C87 C88 H88 120.6 . .
C83 C88 H88 120.6 . .
C94 C89 C90 119.3(8) . .
C94 C89 P8 120.9(7) . .
C90 C89 P8 119.7(7) . .
C91 C90 C89 120.9(8) . .
C91 C90 H90 119.5 . .
C89 C90 H90 119.5 . .
C92 C91 C90 118.7(8) . .
C92 C91 H91 120.7 . .
C90 C91 H91 120.7 . .
C91 C92 C93 121.6(9) . .
C91 C92 H92 119.2 . .
C93 C92 H92 119.2 . .
C92 C93 C94 119.2(9) . .
C92 C93 H93 120.4 . .
C94 C93 H93 120.4 . .
C89 C94 C93 120.2(10) . .
C89 C94 H94 119.9 . .
C93 C94 H94 119.9 . .
C96 C95 C100 119.8(8) . .
C96 C95 P8 123.2(7) . .
C100 C95 P8 117.1(7) . .
C95 C96 C97 120.6(9) . .
C95 C96 H96 119.7 . .
C97 C96 H96 119.7 . .
C98 C97 C96 119.0(9) . .
C98 C97 H97 120.5 . .
C96 C97 H97 120.5 . .
C97 C98 C99 121.4(8) . .
C97 C98 H98 119.3 . .
C99 C98 H98 119.3 . .
C100 C99 C98 119.1(8) . .
C100 C99 H99 120.5 . .
C98 C99 H99 120.5 . .
C99 C100 C95 120.1(8) . .
C99 C100 H100 119.9 . .
C95 C100 H100 119.9 . .
C3 P5 C59 117.5(5) . .
C3 P5 C53 121.6(5) . .
C59 P5 C53 108.4(5) . .
C3 P5 S5 95.0(3) . .
C59 P5 S5 104.3(3) . .
C53 P5 S5 107.0(4) . .
C3 P5 Si2 41.6(3) . .
C59 P5 Si2 120.6(4) . .
C53 P5 Si2 130.0(4) . .
S5 P5 Si2 53.43(15) . .
C3 P6 C71 109.9(5) . .
C3 P6 C65 109.5(9) . .
C71 P6 C65 99.2(7) . .
C3 P6 S6 113.6(4) . .
C71 P6 S6 111.1(5) . .
C65 P6 S6 112.6(6) . .
C4 P7 C83 117.0(4) . .
C4 P7 C77 116.9(4) . .
C83 P7 C77 107.5(4) . .
C4 P7 S7 96.1(3) . .
C83 P7 S7 109.4(3) . .
C77 P7 S7 109.0(3) . .
C4 P7 Si2 42.2(3) . .
C83 P7 Si2 124.9(3) . .
C77 P7 Si2 127.5(3) . .
S7 P7 Si2 53.93(13) . .
C4 P8 C89 107.3(4) . .
C4 P8 C95 108.8(4) . .
C89 P8 C95 103.2(4) . .
C4 P8 S8 114.2(3) . .
C89 P8 S8 112.5(3) . .
C95 P8 S8 110.3(4) . .
P5 S5 Si2 77.06(18) . .
P7 S7 Si2 76.70(18) . .
C3 Si2 C4 132.8(5) . .
C3 Si2 S5 89.7(3) . .
C4 Si2 S5 116.9(3) . .
C3 Si2 S7 117.6(4) . .
C4 Si2 S7 89.6(3) . .
S5 Si2 S7 111.4(2) . .
C3 Si2 P7 145.9(3) . .
C4 Si2 P7 40.3(3) . .
S5 Si2 P7 124.01(18) . .
S7 Si2 P7 49.36(15) . .
C3 Si2 P5 40.2(3) . .
C4 Si2 P5 145.5(3) . .
S5 Si2 P5 49.50(14) . .
S7 Si2 P5 124.4(2) . .
P7 Si2 P5 171.00(19) . .
P1 C1A P2A 123.1(6) . .
P1 C1A Si1A 97.3(5) . .
P2A C1A Si1A 137.7(8) . .
P3A C2A P4A 123.2(6) . .
P3A C2A Si1A 98.6(5) . .
P4A C2A Si1A 135.0(7) . .
C6A C5A C10A 118.3(9) . .
C6A C5A P1 122.7(8) . .
C10A C5A P1 119.0(8) . .
C7A C6A C5A 120.0(10) . .
C7A C6A H6A 120.0 . .
C5A C6A H6A 120.0 . .
C8A C7A C6A 121.7(9) . .
C8A C7A H7A 119.1 . .
C6A C7A H7A 119.1 . .
C7A C8A C9A 118.7(8) . .
C7A C8A H8A 120.6 . .
C9A C8A H8A 120.6 . .
C10A C9A C8A 121.5(9) . .
C10A C9A H9A 119.2 . .
C8A C9A H9A 119.2 . .
C9A C10A C5A 119.6(9) . .
C9A C10A H10A 120.2 . .
C5A C10A H10A 120.2 . .
C12A C11A C16A 124.4(10) . .
C12A C11A P1 121.3(10) . .
C16A C11A P1 114.3(10) . .
C11A C12A C13A 118.7(11) . .
C11A C12A H12A 120.7 . .
C13A C12A H12A 120.7 . .
C12A C13A C14A 117.7(11) . .
C12A C13A H13A 121.1 . .
C14A C13A H13A 121.1 . .
C13A C14A C15A 122.7(10) . .
C13A C14A H14A 118.6 . .
C15A C14A H14A 118.6 . .
C16A C15A C14A 119.9(10) . .
C16A C15A H15A 120.0 . .
C14A C15A H15A 120.0 . .
C15A C16A C11A 116.5(10) . .
C15A C16A H16A 121.7 . .
C11A C16A H16A 121.7 . .
C18A C17A C22A 118.6(8) . .
C18A C17A P2A 122.8(7) . .
C22A C17A P2A 118.5(7) . .
C17A C18A C19A 120.8(9) . .
C17A C18A H18A 119.6 . .
C19A C18A H18A 119.6 . .
C20A C19A C18A 121.4(9) . .
C20A C19A H19A 119.3 . .
C18A C19A H19A 119.3 . .
C19A C20A C21A 117.8(8) . .
C19A C20A H20A 121.1 . .
C21A C20A H20A 121.1 . .
C22A C21A C20A 121.7(8) . .
C22A C21A H21A 119.1 . .
C20A C21A H21A 119.1 . .
C21A C22A C17A 119.5(7) . .
C21A C22A H22A 120.2 . .
C17A C22A H22A 120.2 . .
C24A C23A C28A 120.0(8) . .
C24A C23A P2A 121.8(7) . .
C28A C23A P2A 118.1(7) . .
C25A C24A C23A 122.1(10) . .
C25A C24A H24A 118.9 . .
C23A C24A H24A 118.9 . .
C24A C25A C26A 119.4(9) . .
C24A C25A H25A 120.3 . .
C26A C25A H25A 120.3 . .
C25A C26A C27A 118.5(8) . .
C25A C26A H26A 120.8 . .
C27A C26A H26A 120.8 . .
C28A C27A C26A 121.6(7) . .
C28A C27A H27A 119.2 . .
C26A C27A H27A 119.2 . .
C23A C28A C27A 118.2(8) . .
C23A C28A H28A 120.9 . .
C27A C28A H28A 120.9 . .
C34A C29A C30A 119.3(8) . .
C34A C29A P3A 120.4(7) . .
C30A C29A P3A 120.3(8) . .
C29A C30A C31A 118.6(9) . .
C29A C30A H30A 120.7 . .
C31A C30A H30A 120.7 . .
C32A C31A C30A 120.8(9) . .
C32A C31A H31A 119.6 . .
C30A C31A H31A 119.6 . .
C31A C32A C33A 119.8(9) . .
C31A C32A H32A 120.1 . .
C33A C32A H32A 120.1 . .
C34A C33A C32A 120.3(9) . .
C34A C33A H33A 119.9 . .
C32A C33A H33A 119.9 . .
C29A C34A C33A 121.2(8) . .
C29A C34A H34A 119.4 . .
C33A C34A H34A 119.4 . .
C36A C35A C40A 119.9(9) . .
C36A C35A P3A 118.8(8) . .
C40A C35A P3A 121.3(9) . .
C35A C36A C37A 120.8(10) . .
C35A C36A H36A 119.6 . .
C37A C36A H36A 119.6 . .
C36A C37A C38A 119.0(10) . .
C36A C37A H37A 120.5 . .
C38A C37A H37A 120.5 . .
C39A C38A C37A 120.7(10) . .
C39A C38A H38A 119.7 . .
C37A C38A H38A 119.7 . .
C38A C39A C40A 120.5(11) . .
C38A C39A H39A 119.8 . .
C40A C39A H39A 119.8 . .
C35A C40A C39A 119.0(10) . .
C35A C40A H40A 120.5 . .
C39A C40A H40A 120.5 . .
C42A C41A C46A 118.8(8) . .
C42A C41A P4A 124.2(7) . .
C46A C41A P4A 117.0(8) . .
C41A C42A C43A 120.5(9) . .
C41A C42A H42A 119.8 . .
C43A C42A H42A 119.8 . .
C42A C43A C44A 120.2(9) . .
C42A C43A H43A 119.9 . .
C44A C43A H43A 119.9 . .
C45A C44A C43A 120.1(8) . .
C45A C44A H44A 120.0 . .
C43A C44A H44A 120.0 . .
C46A C45A C44A 119.4(8) . .
C46A C45A H45A 120.3 . .
C44A C45A H45A 120.3 . .
C45A C46A C41A 121.1(9) . .
C45A C46A H46A 119.5 . .
C41A C46A H46A 119.5 . .
C52A C47A C48A 118.2(9) . .
C52A C47A P4A 121.4(8) . .
C48A C47A P4A 120.3(7) . .
C47A C48A C49A 120.6(10) . .
C47A C48A H48A 119.7 . .
C49A C48A H48A 119.7 . .
C50A C49A C48A 118.2(11) . .
C50A C49A H49A 120.9 . .
C48A C49A H49A 120.9 . .
C49A C50A C51A 122.1(11) . .
C49A C50A H50A 119.0 . .
C51A C50A H50A 119.0 . .
C52A C51A C50A 118.8(10) . .
C52A C51A H51A 120.6 . .
C50A C51A H51A 120.6 . .
C51A C52A C47A 121.8(10) . .
C51A C52A H52A 119.1 . .
C47A C52A H52A 119.1 . .
C1A P2A C17A 110.9(7) . .
C1A P2A C23A 105.1(5) . .
C17A P2A C23A 104.0(5) . .
C1A P2A S2A 113.8(5) . .
C17A P2A S2A 110.5(4) . .
C23A P2A S2A 112.1(4) . .
C2A P3A C35A 118.3(6) . .
C2A P3A C29A 121.3(7) . .
C35A P3A C29A 107.8(6) . .
C2A P3A S3A 94.5(4) . .
C35A P3A S3A 104.6(6) . .
C29A P3A S3A 107.4(6) . .
C2A P3A Si1A 41.8(3) . .
C35A P3A Si1A 119.4(5) . .
C29A P3A Si1A 131.7(6) . .
S3A P3A Si1A 53.0(3) . .
C2A P4A C41A 108.8(5) . .
C2A P4A C47A 112.3(6) . .
C41A P4A C47A 101.5(6) . .
C2A P4A S4A 111.7(4) . .
C41A P4A S4A 112.7(4) . .
C47A P4A S4A 109.4(4) . .
P1 S1A Si1A 76.5(3) . .
P3A S3A Si1A 77.4(3) . .
C2A Si1A C1A 133.3(8) . .
C2A Si1A S3A 89.1(4) . .
C1A Si1A S3A 117.8(7) . .
C2A Si1A S1A 115.7(7) . .
C1A Si1A S1A 89.7(5) . .
S3A Si1A S1A 112.8(7) . .
C2A Si1A P1 143.7(6) . .
C1A Si1A P1 40.2(4) . .
S3A Si1A P1 126.7(5) . .
S1A Si1A P1 49.4(3) . .
C2A Si1A P3A 39.6(3) . .
C1A Si1A P3A 148.4(6) . .
S3A Si1A P3A 49.7(2) . .
S1A Si1A P3A 121.7(5) . .
P1 Si1A P3A 170.3(5) . .
P5A C3A P6A 123.5(6) . .
P5A C3A Si2A 97.4(4) . .
P6A C3A Si2A 136.6(6) . .
P7A C4A P8A 124.5(5) . .
P7A C4A Si2A 97.8(4) . .
P8A C4A Si2A 137.0(6) . .
C58A C53A C54A 119.8(7) . .
C58A C53A P5A 119.9(7) . .
C54A C53A P5A 120.3(7) . .
C55A C54A C53A 119.9(8) . .
C55A C54A H54A 120.0 . .
C53A C54A H54A 120.0 . .
C56A C55A C54A 121.1(8) . .
C56A C55A H55A 119.4 . .
C54A C55A H55A 119.4 . .
C55A C56A C57A 118.8(8) . .
C55A C56A H56A 120.6 . .
C57A C56A H56A 120.6 . .
C56A C57A C58A 121.9(9) . .
C56A C57A H57A 119.0 . .
C58A C57A H57A 119.0 . .
C53A C58A C57A 118.4(9) . .
C53A C58A H58A 120.8 . .
C57A C58A H58A 120.8 . .
C60A C59A C64A 119.6(9) . .
C60A C59A P5A 122.9(8) . .
C64A C59A P5A 117.3(8) . .
C59A C60A C61A 118.9(9) . .
C59A C60A H60A 120.5 . .
C61A C60A H60A 120.5 . .
C60A C61A C62A 121.5(9) . .
C60A C61A H61A 119.3 . .
C62A C61A H61A 119.3 . .
C61A C62A C63A 119.8(10) . .
C61A C62A H62A 120.1 . .
C63A C62A H62A 120.1 . .
C64A C63A C62A 118.9(11) . .
C64A C63A H63A 120.5 . .
C62A C63A H63A 120.5 . .
C63A C64A C59A 121.1(11) . .
C63A C64A H64A 119.4 . .
C59A C64A H64A 119.4 . .
C70A C65A C66A 120.4(9) . .
C70A C65A P6A 128.3(9) . .
C66A C65A P6A 111.3(8) . .
C65A C66A C67A 119.5(10) . .
C65A C66A H66A 120.2 . .
C67A C66A H66A 120.2 . .
C66A C67A C68A 119.9(10) . .
C66A C67A H67A 120.0 . .
C68A C67A H67A 120.0 . .
C69A C68A C67A 119.9(9) . .
C69A C68A H68A 120.1 . .
C67A C68A H68A 120.1 . .
C68A C69A C70A 119.9(11) . .
C68A C69A H69A 120.1 . .
C70A C69A H69A 120.1 . .
C65A C70A C69A 120.4(11) . .
C65A C70A H70A 119.8 . .
C69A C70A H70A 119.8 . .
C72A C71A C76A 119.9(8) . .
C72A C71A P6A 118.5(7) . .
C76A C71A P6A 121.3(7) . .
C71A C72A C73A 119.4(9) . .
C71A C72A H72A 120.3 . .
C73A C72A H72A 120.3 . .
C72A C73A C74A 121.1(8) . .
C72A C73A H73A 119.5 . .
C74A C73A H73A 119.5 . .
C75A C74A C73A 119.1(8) . .
C75A C74A H74A 120.4 . .
C73A C74A H74A 120.4 . .
C74A C75A C76A 119.7(9) . .
C74A C75A H75A 120.2 . .
C76A C75A H75A 120.2 . .
C71A C76A C75A 120.8(8) . .
C71A C76A H76A 119.6 . .
C75A C76A H76A 119.6 . .
C82A C77A C78A 120.7(8) . .
C82A C77A P7A 122.7(7) . .
C78A C77A P7A 116.3(7) . .
C79A C78A C77A 119.4(10) . .
C79A C78A H78A 120.3 . .
C77A C78A H78A 120.3 . .
C80A C79A C78A 119.8(10) . .
C80A C79A H79A 120.1 . .
C78A C79A H79A 120.1 . .
C79A C80A C81A 121.6(10) . .
C79A C80A H80A 119.2 . .
C81A C80A H80A 119.2 . .
C80A C81A C82A 119.5(11) . .
C80A C81A H81A 120.2 . .
C82A C81A H81A 120.2 . .
C77A C82A C81A 118.9(10) . .
C77A C82A H82A 120.6 . .
C81A C82A H82A 120.6 . .
C84A C83A C88A 117.6(8) . .
C84A C83A P7A 123.9(7) . .
C88A C83A P7A 118.5(7) . .
C85A C84A C83A 120.9(10) . .
C85A C84A H84A 119.6 . .
C83A C84A H84A 119.6 . .
C84A C85A C86A 120.9(11) . .
C84A C85A H85A 119.6 . .
C86A C85A H85A 119.6 . .
C85A C86A C87A 120.1(10) . .
C85A C86A H86A 119.9 . .
C87A C86A H86A 119.9 . .
C88A C87A C86A 119.3(9) . .
C88A C87A H87A 120.4 . .
C86A C87A H87A 120.4 . .
C87A C88A C83A 121.2(9) . .
C87A C88A H88A 119.4 . .
C83A C88A H88A 119.4 . .
C94A C89A C90A 119.2(9) . .
C94A C89A P8A 121.1(7) . .
C90A C89A P8A 119.6(8) . .
C91A C90A C89A 119.8(9) . .
C91A C90A H90A 120.1 . .
C89A C90A H90A 120.1 . .
C92A C91A C90A 121.0(9) . .
C92A C91A H91A 119.5 . .
C90A C91A H91A 119.5 . .
C91A C92A C93A 119.1(9) . .
C91A C92A H92A 120.4 . .
C93A C92A H92A 120.4 . .
C94A C93A C92A 120.3(8) . .
C94A C93A H93A 119.9 . .
C92A C93A H93A 119.9 . .
C89A C94A C93A 120.6(8) . .
C89A C94A H94A 119.7 . .
C93A C94A H94A 119.7 . .
C10B C95A C96A 117.5(8) . .
C10B C95A P8A 120.5(7) . .
C96A C95A P8A 122.0(7) . .
C97A C96A C95A 121.8(9) . .
C97A C96A H96A 119.1 . .
C95A C96A H96A 119.1 . .
C98A C97A C96A 119.2(9) . .
C98A C97A H97A 120.4 . .
C96A C97A H97A 120.4 . .
C97A C98A C99A 119.5(8) . .
C97A C98A H98A 120.3 . .
C99A C98A H98A 120.3 . .
C10B C99A C98A 120.5(8) . .
C10B C99A H99A 119.7 . .
C98A C99A H99A 119.7 . .
C99A C10B C95A 121.5(8) . .
C99A C10B H10B 119.2 . .
C95A C10B H10B 119.2 . .
C3A P5A C59A 118.7(5) . .
C3A P5A C53A 121.5(5) . .
C59A P5A C53A 108.5(5) . .
C3A P5A S5A 95.4(3) . .
C59A P5A S5A 103.3(3) . .
C53A P5A S5A 105.8(4) . .
C3A P5A Si2A 42.2(3) . .
C59A P5A Si2A 120.3(4) . .
C53A P5A Si2A 129.7(4) . .
S5A P5A Si2A 53.26(15) . .
C3A P6A C71A 110.2(5) . .
C3A P6A C65A 110.4(9) . .
C71A P6A C65A 101.7(7) . .
C3A P6A S6A 111.2(4) . .
C71A P6A S6A 114.5(4) . .
C65A P6A S6A 108.5(5) . .
C4A P7A C83A 119.2(4) . .
C4A P7A C77A 117.0(4) . .
C83A P7A C77A 106.0(5) . .
C4A P7A S7A 96.1(3) . .
C83A P7A S7A 109.2(3) . .
C77A P7A S7A 108.4(3) . .
C4A P7A Si2A 41.9(3) . .
C83A P7A Si2A 127.6(3) . .
C77A P7A Si2A 126.2(4) . .
S7A P7A Si2A 54.19(13) . .
C4A P8A C89A 106.0(5) . .
C4A P8A C95A 106.9(4) . .
C89A P8A C95A 105.2(6) . .
C4A P8A S8A 114.9(3) . .
C89A P8A S8A 112.0(3) . .
C95A P8A S8A 111.3(4) . .
P5A S5A Si2A 76.56(19) . .
P7A S7A Si2A 76.45(18) . .
C4A Si2A C3A 133.6(5) . .
C4A Si2A S5A 118.0(4) . .
C3A Si2A S5A 90.5(3) . .
C4A Si2A S7A 89.6(3) . .
C3A Si2A S7A 113.9(4) . .
S5A Si2A S7A 112.1(2) . .
C4A Si2A P5A 148.8(3) . .
C3A Si2A P5A 40.4(3) . .
S5A Si2A P5A 50.18(15) . .
S7A Si2A P5A 121.4(2) . .
C4A Si2A P7A 40.3(3) . .
C3A Si2A P7A 142.3(3) . .
S5A Si2A P7A 126.3(2) . .
S7A Si2A P7A 49.36(15) . .
P5A Si2A P7A 170.02(19) . .
O1 C101 H10C 109.5 . .
O1 C101 H10D 109.5 . .
H10C C101 H10D 109.5 . .
O1 C101 H10E 109.5 . .
H10C C101 H10E 109.5 . .
H10D C101 H10E 109.5 . .
O1 C102 C102 108.3(5) . 2_666
O1 C102 H10F 110.0 . .
C102 C102 H10F 110.0 2_666 .
O1 C102 H10G 110.0 . .
C102 C102 H10G 110.0 2_666 .
H10F C102 H10G 108.4 . .
C102 O1 C101 111.3(4) . .
C1 P1 C1A 6.4(10) . .
C1 P1 C5A 116.0(8) . .
C1A P1 C5A 119.5(7) . .
C1 P1 C11 123.0(6) . .
C1A P1 C11 116.6(6) . .
C5A P1 C11 101.8(6) . .
C1 P1 C5 111.3(7) . .
C1A P1 C5 115.0(8) . .
C5A P1 C5 5.3(7) . .
C11 P1 C5 106.8(6) . .
C1 P1 C11A 116.9(6) . .
C1A P1 C11A 110.5(6) . .
C5A P1 C11A 107.8(5) . .
C11 P1 C11A 6.6(5) . .
C5 P1 C11A 112.7(6) . .
C1 P1 S1A 93.5(4) . .
C1A P1 S1A 96.6(4) . .
C5A P1 S1A 111.8(8) . .
C11 P1 S1A 110.9(6) . .
C5 P1 S1A 110.7(9) . .
C11A P1 S1A 110.1(5) . .
C1 P1 S1 95.7(4) . .
C1A P1 S1 98.8(4) . .
C5A P1 S1 110.8(9) . .
C11 P1 S1 109.4(5) . .
C5 P1 S1 109.9(9) . .
C11A P1 S1 108.9(6) . .
S1A P1 S1 2.2(5) . .
C1 P1 Si1A 39.8(4) . .
C1A P1 Si1A 42.5(3) . .
C5A P1 Si1A 131.4(5) . .
C11 P1 Si1A 126.8(4) . .
C5 P1 Si1A 126.4(6) . .
C11A P1 Si1A 120.8(4) . .
S1A P1 Si1A 54.1(2) . .
S1 P1 Si1A 56.3(4) . .
C1 P1 Si1 42.2(3) . .
C1A P1 Si1 45.3(4) . .
C5A P1 Si1 127.9(5) . .
C11 P1 Si1 130.2(4) . .
C5 P1 Si1 123.0(5) . .
C11A P1 Si1 124.3(4) . .
S1A P1 Si1 51.4(4) . .
S1 P1 Si1 53.6(2) . .
Si1A P1 Si1 4.4(5) . .
C104 O2 C103 114.0(8) . .
O2 C104 C105 109.9(10) . .
O2 C104 H10K 109.7 . .
C105 C104 H10K 109.7 . .
O2 C104 H10L 109.7 . .
C105 C104 H10L 109.7 . .
H10K C104 H10L 108.2 . .
O3 C105 C104 109.3(11) . .
O3 C105 H10M 109.8 . .
C104 C105 H10M 109.8 . .
O3 C105 H10N 109.8 . .
C104 C105 H10N 109.8 . .
H10M C105 H10N 108.3 . .
C105 O3 C106 109.8(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 P1 1.726(11) .
C1 P2 1.750(8) .
C1 Si1 1.810(8) .
C2 P3 1.723(9) .
C2 P4 1.754(9) .
C2 Si1 1.810(9) .
C5 C10 1.388(12) .
C5 C6 1.389(12) .
C5 P1 1.822(11) .
C6 C7 1.404(13) .
C6 H6 0.9500 .
C7 C8 1.361(14) .
C7 H7 0.9500 .
C8 C9 1.383(14) .
C8 H8 0.9500 .
C9 C10 1.409(12) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.400(11) .
C11 C16 1.416(10) .
C11 P1 1.785(11) .
C12 C13 1.377(12) .
C12 H12 0.9500 .
C13 C14 1.398(11) .
C13 H13 0.9500 .
C14 C15 1.401(11) .
C14 H14 0.9500 .
C15 C16 1.361(11) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.354(11) .
C17 C22 1.394(10) .
C17 P2 1.809(9) .
C18 C19 1.376(11) .
C18 H18 0.9500 .
C19 C20 1.384(12) .
C19 H19 0.9500 .
C20 C21 1.379(11) .
C20 H20 0.9500 .
C21 C22 1.359(10) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.377(12) .
C23 C28 1.405(10) .
C23 P2 1.810(9) .
C24 C25 1.374(11) .
C24 H24 0.9500 .
C25 C26 1.377(14) .
C25 H25 0.9500 .
C26 C27 1.412(16) .
C26 H26 0.9500 .
C27 C28 1.391(14) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C34 1.377(11) .
C29 C30 1.399(11) .
C29 P3 1.818(8) .
C30 C31 1.402(10) .
C30 H30 0.9500 .
C31 C32 1.357(13) .
C31 H31 0.9500 .
C32 C33 1.398(12) .
C32 H32 0.9500 .
C33 C34 1.374(10) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C40 1.396(11) .
C35 C36 1.402(11) .
C35 P3 1.799(9) .
C36 C37 1.384(11) .
C36 H36 0.9500 .
C37 C38 1.387(12) .
C37 H37 0.9500 .
C38 C39 1.375(12) .
C38 H38 0.9500 .
C39 C40 1.396(11) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C42 1.381(12) .
C41 C46 1.393(11) .
C41 P4 1.826(8) .
C42 C43 1.388(11) .
C42 H42 0.9500 .
C43 C44 1.383(12) .
C43 H43 0.9500 .
C44 C45 1.351(12) .
C44 H44 0.9500 .
C45 C46 1.376(10) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C52 1.387(11) .
C47 C48 1.398(12) .
C47 P4 1.825(10) .
C48 C49 1.417(12) .
C48 H48 0.9500 .
C49 C50 1.387(13) .
C49 H49 0.9500 .
C50 C51 1.404(15) .
C50 H50 0.9500 .
C51 C52 1.373(14) .
C51 H51 0.9500 .
C52 H52 0.9500 .
P2 S2 1.972(5) .
P3 S3 2.085(8) .
P3 Si1 2.661(7) .
P4 S4 1.967(5) .
S1 P1 2.076(10) .
S1 Si1 2.204(8) .
S3 Si1 2.178(8) .
Si1 P1 2.671(7) .
C3 P5 1.733(8) .
C3 P6 1.760(8) .
C3 Si2 1.784(9) .
C4 P7 1.729(9) .
C4 P8 1.752(7) .
C4 Si2 1.797(8) .
C53 C58 1.385(12) .
C53 C54 1.409(11) .
C53 P5 1.800(8) .
C54 C55 1.367(10) .
C54 H54 0.9500 .
C55 C56 1.363(11) .
C55 H55 0.9500 .
C56 C57 1.381(12) .
C56 H56 0.9500 .
C57 C58 1.413(11) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 C64 1.392(11) .
C59 C60 1.397(11) .
C59 P5 1.796(8) .
C60 C61 1.363(11) .
C60 H60 0.9500 .
C61 C62 1.384(12) .
C61 H61 0.9500 .
C62 C63 1.389(12) .
C62 H62 0.9500 .
C63 C64 1.381(11) .
C63 H63 0.9500 .
C64 H64 0.9500 .
C65 C66 1.379(11) .
C65 C70 1.393(12) .
C65 P6 1.830(9) .
C66 C67 1.421(11) .
C66 H66 0.9500 .
C67 C68 1.403(14) .
C67 H67 0.9500 .
C68 C69 1.365(13) .
C68 H68 0.9500 .
C69 C70 1.369(12) .
C69 H69 0.9500 .
C70 H70 0.9500 .
C71 C72 1.389(10) .
C71 C76 1.396(11) .
C71 P6 1.824(8) .
C72 C73 1.396(10) .
C72 H72 0.9500 .
C73 C74 1.397(11) .
C73 H73 0.9500 .
C74 C75 1.364(10) .
C74 H74 0.9500 .
C75 C76 1.394(10) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C77 C82 1.379(12) .
C77 C78 1.407(10) .
C77 P7 1.808(8) .
C78 C79 1.395(12) .
C78 H78 0.9500 .
C79 C80 1.361(14) .
C79 H79 0.9500 .
C80 C81 1.403(12) .
C80 H80 0.9500 .
C81 C82 1.379(11) .
C81 H81 0.9500 .
C82 H82 0.9500 .
C83 C84 1.390(11) .
C83 C88 1.408(10) .
C83 P7 1.807(8) .
C84 C85 1.354(11) .
C84 H84 0.9500 .
C85 C86 1.374(12) .
C85 H85 0.9500 .
C86 C87 1.373(11) .
C86 H86 0.9500 .
C87 C88 1.381(11) .
C87 H87 0.9500 .
C88 H88 0.9500 .
C89 C94 1.383(12) .
C89 C90 1.399(9) .
C89 P8 1.817(8) .
C90 C91 1.383(10) .
C90 H90 0.9500 .
C91 C92 1.380(12) .
C91 H91 0.9500 .
C92 C93 1.383(11) .
C92 H92 0.9500 .
C93 C94 1.394(12) .
C93 H93 0.9500 .
C94 H94 0.9500 .
C95 C96 1.382(10) .
C95 C100 1.396(10) .
C95 P8 1.825(8) .
C96 C97 1.386(11) .
C96 H96 0.9500 .
C97 C98 1.377(12) .
C97 H97 0.9500 .
C98 C99 1.394(11) .
C98 H98 0.9500 .
C99 C100 1.379(10) .
C99 H99 0.9500 .
C100 H100 0.9500 .
P5 S5 2.074(5) .
P5 Si2 2.658(5) .
P6 S6 1.946(6) .
P7 S7 2.068(5) .
P7 Si2 2.652(4) .
P8 S8 1.958(3) .
S5 Si2 2.190(5) .
S7 Si2 2.203(4) .
C1A P1 1.727(12) .
C1A P2A 1.735(9) .
C1A Si1A 1.807(9) .
C2A P3A 1.719(9) .
C2A P4A 1.747(9) .
C2A Si1A 1.796(9) .
C5A C6A 1.408(10) .
C5A C10A 1.422(11) .
C5A P1 1.782(10) .
C6A C7A 1.406(13) .
C6A H6A 0.9500 .
C7A C8A 1.363(14) .
C7A H7A 0.9500 .
C8A C9A 1.402(12) .
C8A H8A 0.9500 .
C9A C10A 1.393(11) .
C9A H9A 0.9500 .
C10A H10A 0.9500 .
C11A C12A 1.384(11) .
C11A C16A 1.400(11) .
C11A P1 1.823(12) .
C12A C13A 1.385(11) .
C12A H12A 0.9500 .
C13A C14A 1.393(11) .
C13A H13A 0.9500 .
C14A C15A 1.402(11) .
C14A H14A 0.9500 .
C15A C16A 1.371(11) .
C15A H15A 0.9500 .
C16A H16A 0.9500 .
C17A C18A 1.364(10) .
C17A C22A 1.406(10) .
C17A P2A 1.802(9) .
C18A C19A 1.371(11) .
C18A H18A 0.9500 .
C19A C20A 1.368(11) .
C19A H19A 0.9500 .
C20A C21A 1.385(10) .
C20A H20A 0.9500 .
C21A C22A 1.358(10) .
C21A H21A 0.9500 .
C22A H22A 0.9500 .
C23A C24A 1.377(11) .
C23A C28A 1.389(10) .
C23A P2A 1.818(8) .
C24A C25A 1.376(11) .
C24A H24A 0.9500 .
C25A C26A 1.386(12) .
C25A H25A 0.9500 .
C26A C27A 1.412(14) .
C26A H26A 0.9500 .
C27A C28A 1.393(12) .
C27A H27A 0.9500 .
C28A H28A 0.9500 .
C29A C34A 1.368(12) .
C29A C30A 1.400(11) .
C29A P3A 1.812(9) .
C30A C31A 1.409(11) .
C30A H30A 0.9500 .
C31A C32A 1.359(12) .
C31A H31A 0.9500 .
C32A C33A 1.376(12) .
C32A H32A 0.9500 .
C33A C34A 1.374(10) .
C33A H33A 0.9500 .
C34A H34A 0.9500 .
C35A C36A 1.391(11) .
C35A C40A 1.401(11) .
C35A P3A 1.805(9) .
C36A C37A 1.393(11) .
C36A H36A 0.9500 .
C37A C38A 1.394(11) .
C37A H37A 0.9500 .
C38A C39A 1.382(12) .
C38A H38A 0.9500 .
C39A C40A 1.401(11) .
C39A H39A 0.9500 .
C40A H40A 0.9500 .
C41A C42A 1.377(12) .
C41A C46A 1.399(11) .
C41A P4A 1.822(8) .
C42A C43A 1.378(10) .
C42A H42A 0.9500 .
C43A C44A 1.392(11) .
C43A H43A 0.9500 .
C44A C45A 1.378(12) .
C44A H44A 0.9500 .
C45A C46A 1.378(10) .
C45A H45A 0.9500 .
C46A H46A 0.9500 .
C47A C52A 1.410(10) .
C47A C48A 1.411(12) .
C47A P4A 1.831(10) .
C48A C49A 1.417(12) .
C48A H48A 0.9500 .
C49A C50A 1.383(14) .
C49A H49A 0.9500 .
C50A C51A 1.409(15) .
C50A H50A 0.9500 .
C51A C52A 1.369(13) .
C51A H51A 0.9500 .
C52A H52A 0.9500 .
P2A S2A 1.970(5) .
P3A S3A 2.082(8) .
P3A Si1A 2.666(7) .
P4A S4A 1.961(5) .
S1A P1 2.073(8) .
S1A Si1A 2.211(9) .
S3A Si1A 2.180(9) .
Si1A P1 2.653(8) .
C3A P5A 1.729(9) .
C3A P6A 1.752(8) .
C3A Si2A 1.792(9) .
C4A P7A 1.726(9) .
C4A P8A 1.756(7) .
C4A Si2A 1.784(8) .
C53A C58A 1.390(10) .
C53A C54A 1.391(10) .
C53A P5A 1.802(8) .
C54A C55A 1.382(11) .
C54A H54A 0.9500 .
C55A C56A 1.370(12) .
C55A H55A 0.9500 .
C56A C57A 1.373(12) .
C56A H56A 0.9500 .
C57A C58A 1.395(11) .
C57A H57A 0.9500 .
C58A H58A 0.9500 .
C59A C60A 1.379(10) .
C59A C64A 1.407(11) .
C59A P5A 1.789(8) .
C60A C61A 1.383(11) .
C60A H60A 0.9500 .
C61A C62A 1.387(11) .
C61A H61A 0.9500 .
C62A C63A 1.388(11) .
C62A H62A 0.9500 .
C63A C64A 1.379(11) .
C63A H63A 0.9500 .
C64A H64A 0.9500 .
C65A C70A 1.384(12) .
C65A C66A 1.388(12) .
C65A P6A 1.829(9) .
C66A C67A 1.396(12) .
C66A H66A 0.9500 .
C67A C68A 1.408(14) .
C67A H67A 0.9500 .
C68A C69A 1.379(13) .
C68A H68A 0.9500 .
C69A C70A 1.395(12) .
C69A H69A 0.9500 .
C70A H70A 0.9500 .
C71A C72A 1.371(10) .
C71A C76A 1.381(11) .
C71A P6A 1.813(9) .
C72A C73A 1.387(10) .
C72A H72A 0.9500 .
C73A C74A 1.392(12) .
C73A H73A 0.9500 .
C74A C75A 1.376(11) .
C74A H74A 0.9500 .
C75A C76A 1.391(11) .
C75A H75A 0.9500 .
C76A H76A 0.9500 .
C77A C82A 1.375(12) .
C77A C78A 1.417(11) .
C77A P7A 1.808(8) .
C78A C79A 1.379(11) .
C78A H78A 0.9500 .
C79A C80A 1.363(15) .
C79A H79A 0.9500 .
C80A C81A 1.391(14) .
C80A H80A 0.9500 .
C81A C82A 1.402(12) .
C81A H81A 0.9500 .
C82A H82A 0.9500 .
C83A C84A 1.392(11) .
C83A C88A 1.402(10) .
C83A P7A 1.797(9) .
C84A C85A 1.363(11) .
C84A H84A 0.9500 .
C85A C86A 1.368(12) .
C85A H85A 0.9500 .
C86A C87A 1.382(12) .
C86A H86A 0.9500 .
C87A C88A 1.378(12) .
C87A H87A 0.9500 .
C88A H88A 0.9500 .
C89A C94A 1.385(12) .
C89A C90A 1.397(11) .
C89A P8A 1.809(11) .
C90A C91A 1.385(12) .
C90A H90A 0.9500 .
C91A C92A 1.383(12) .
C91A H91A 0.9500 .
C92A C93A 1.389(10) .
C92A H92A 0.9500 .
C93A C94A 1.387(10) .
C93A H93A 0.9500 .
C94A H94A 0.9500 .
C95A C10B 1.386(11) .
C95A C96A 1.391(10) .
C95A P8A 1.819(8) .
C96A C97A 1.384(11) .
C96A H96A 0.9500 .
C97A C98A 1.382(12) .
C97A H97A 0.9500 .
C98A C99A 1.389(10) .
C98A H98A 0.9500 .
C99A C10B 1.363(10) .
C99A H99A 0.9500 .
C10B H10B 0.9500 .
P5A S5A 2.089(5) .
P5A Si2A 2.645(5) .
P6A S6A 1.963(6) .
P7A S7A 2.066(5) .
P7A Si2A 2.646(4) .
P8A S8A 1.960(3) .
S5A Si2A 2.179(5) .
S7A Si2A 2.208(4) .
C101 O1 1.416(6) .
C101 H10C 0.9800 .
C101 H10D 0.9800 .
C101 H10E 0.9800 .
C102 O1 1.392(6) .
C102 C102 1.522(9) 2_666
C102 H10F 0.9900 .
C102 H10G 0.9900 .
C103 O2 1.432(10) .
C103 H10H 0.9800 .
C103 H10I 0.9800 .
C103 H10J 0.9800 .
O2 C104 1.417(12) .
C104 C105 1.510(12) .
C104 H10K 0.9900 .
C104 H10L 0.9900 .
C105 O3 1.400(13) .
C105 H10M 0.9900 .
C105 H10N 0.9900 .
O3 C106 1.433(11) .
C106 H10O 0.9800 .
C106 H10P 0.9800 .
C106 H10Q 0.9800 .
