#------------------------------------------------------------------------------
#$Date: 2021-11-19 00:55:54 +0200 (Fri, 19 Nov 2021) $
#$Revision: 270747 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/92/7129270.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_7129270
loop_
_publ_author_name
'Yang, Lei'
'Xu, Wen-Qiang'
'Liu, Tao'
'Wu, Yichen'
'Wang, Bi-Qin'
'Wang, Peng'
_publ_section_title
;
 Concise Synthesis and Application of Enantiopure Spirobiphenoxasilin-Diol
 and Its Related Chiral Ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05576C
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C48 H34 O4 P2 Si'
_chemical_formula_weight         764.78
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-09-27 deposited with the CCDC.	2021-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                92.0040(10)
_cell_angle_beta                 96.5540(10)
_cell_angle_gamma                115.7740(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4128(3)
_cell_length_b                   9.5763(4)
_cell_length_c                   26.1896(10)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.906
_cell_measurement_theta_min      4.718
_cell_volume                     2102.51(14)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            42323
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.442
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
;
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
; 
 Flack x determined using 4311 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_coef       0.017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         16270
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1152P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.1965
_reflns_Friedel_coverage         0.975
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                11254
_reflns_number_total             16270
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05576c2.cif
_cod_data_source_block           mo_d8v21604_0m
_cod_database_code               7129270
_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   0.968
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'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 0.5209(2) 0.3168(2) 0.83029(7) 0.0725(5) Uani 1 1 d . . . . .
P2 P 0.5743(2) 0.8276(2) 0.62762(8) 0.0732(5) Uani 1 1 d . . . . .
Si1 Si 0.24094(17) 0.36384(18) 0.68712(6) 0.0528(4) Uani 1 1 d . . . . .
O1 O 0.3627(6) 0.2520(6) 0.59155(16) 0.0781(13) Uani 1 1 d . . . . .
O2 O 0.0788(7) 0.4521(7) 0.7743(2) 0.0893(15) Uani 1 1 d . . . . .
O3 O 0.4810(6) 0.3835(6) 0.77566(15) 0.0694(12) Uani 1 1 d . . . . .
O4 O 0.4655(6) 0.6792(5) 0.65982(18) 0.0762(13) Uani 1 1 d . . . . .
C1 C 0.1552(7) 0.3195(8) 0.6180(2) 0.0605(15) Uani 1 1 d . . . . .
C2 C 0.0172(8) 0.3290(9) 0.5998(3) 0.0763(19) Uani 1 1 d . . . . .
H2 H -0.0324 0.3622 0.6230 0.092 Uiso 1 1 calc R U . . .
C3 C -0.0507(11) 0.2913(12) 0.5488(3) 0.102(3) Uani 1 1 d . . . . .
H3 H -0.1445 0.2988 0.5379 0.122 Uiso 1 1 calc R U . . .
C4 C 0.0206(11) 0.2429(11) 0.5144(3) 0.094(2) Uani 1 1 d . . . . .
H4 H -0.0240 0.2186 0.4798 0.113 Uiso 1 1 calc R U . . .
C5 C 0.1555(10) 0.2302(10) 0.5303(3) 0.085(2) Uani 1 1 d . . . . .
H5 H 0.2029 0.1956 0.5068 0.102 Uiso 1 1 calc R U . . .
C6 C 0.2236(8) 0.2685(8) 0.5818(2) 0.0623(15) Uani 1 1 d . . . . .
C7 C 0.4156(7) 0.3223(7) 0.6857(2) 0.0526(13) Uani 1 1 d . . . . .
C8 C 0.4519(7) 0.2741(7) 0.6402(2) 0.0591(14) Uani 1 1 d . . . . .
C9 C 0.5787(8) 0.2406(8) 0.6394(3) 0.0678(17) Uani 1 1 d . . . . .
H9 H 0.5984 0.2073 0.6084 0.081 Uiso 1 1 calc R U . . .
C10 C 0.6754(8) 0.2557(9) 0.6836(3) 0.0736(18) Uani 1 1 d . . . . .
H10 H 0.7615 0.2328 0.6826 0.088 Uiso 1 1 calc R U . . .
C11 C 0.6486(8) 0.3048(9) 0.7305(3) 0.0699(17) Uani 1 1 d . . . . .
H11 H 0.7158 0.3166 0.7609 0.084 Uiso 1 1 calc R U . . .
C12 C 0.5177(7) 0.3353(7) 0.7300(2) 0.0576(14) Uani 1 1 d . . . . .
C13 C 0.0993(7) 0.2387(8) 0.7276(2) 0.0605(15) Uani 1 1 d . . . . .
C14 C 0.0427(10) 0.0743(10) 0.7220(3) 0.087(2) Uani 1 1 d . . . . .
H14 H 0.0825 0.0299 0.6987 0.105 Uiso 1 1 calc R U . . .
C15 C -0.0721(12) -0.0216(12) 0.7509(3) 0.110(3) Uani 1 1 d . . . . .
H15 H -0.1125 -0.1294 0.7457 0.132 Uiso 1 1 calc R U . . .
C16 C -0.1235(10) 0.0437(13) 0.7864(3) 0.098(3) Uani 1 1 d . . . . .
H16 H -0.1975 -0.0210 0.8062 0.117 Uiso 1 1 calc R U . . .
C17 C -0.0706(9) 0.2030(14) 0.7947(3) 0.092(3) Uani 1 1 d . . . . .
H17 H -0.1071 0.2457 0.8196 0.111 Uiso 1 1 calc R U . . .
C18 C 0.0392(7) 0.2969(10) 0.7644(2) 0.0698(18) Uani 1 1 d . . . . .
C19 C 0.1909(9) 0.5717(9) 0.7536(3) 0.0743(19) Uani 1 1 d . . . . .
C20 C 0.2175(13) 0.7189(12) 0.7746(4) 0.105(3) Uani 1 1 d . . . . .
H20 H 0.1601 0.7263 0.8004 0.126 Uiso 1 1 calc R U . . .
C21 C 0.3267(15) 0.8527(12) 0.7578(4) 0.116(4) Uani 1 1 d . . . . .
H21 H 0.3435 0.9496 0.7724 0.139 Uiso 1 1 calc R U . . .
C22 C 0.4117(13) 0.8426(10) 0.7192(3) 0.099(3) Uani 1 1 d . . . . .
H22 H 0.4852 0.9320 0.7072 0.118 Uiso 1 1 calc R U . . .
C23 C 0.3847(9) 0.6973(8) 0.6990(3) 0.0678(17) Uani 1 1 d . . . . .
C24 C 0.2783(7) 0.5593(8) 0.7148(2) 0.0594(14) Uani 1 1 d . . . . .
C25 C 0.7000(8) 0.4869(9) 0.8608(2) 0.0695(17) Uani 1 1 d . . . . .
C26 C 0.7835(9) 0.6158(10) 0.8383(3) 0.079(2) Uani 1 1 d . . . . .
H26 H 0.7463 0.6237 0.8046 0.095 Uiso 1 1 calc R U . . .
C27 C 0.9213(10) 0.7364(11) 0.8627(3) 0.091(2) Uani 1 1 d . . . . .
H27 H 0.9763 0.8232 0.8456 0.109 Uiso 1 1 calc R U . . .
C28 C 0.9778(11) 0.7278(14) 0.9132(4) 0.106(3) Uani 1 1 d . . . . .
H28 H 1.0685 0.8101 0.9310 0.127 Uiso 1 1 calc R U . . .
C29 C 0.8979(14) 0.5973(17) 0.9357(4) 0.136(4) Uani 1 1 d . . . . .
H29 H 0.9382 0.5872 0.9688 0.163 Uiso 1 1 calc R U . . .
C30 C 0.7585(12) 0.4788(13) 0.9113(3) 0.116(3) Uani 1 1 d . . . . .
H30 H 0.7028 0.3926 0.9285 0.139 Uiso 1 1 calc R U . . .
C31 C 0.3729(9) 0.3360(10) 0.8648(3) 0.079(2) Uani 1 1 d . . . . .
C32 C 0.2778(10) 0.2082(12) 0.8889(3) 0.100(3) Uani 1 1 d . . . . .
H32 H 0.2893 0.1168 0.8854 0.120 Uiso 1 1 calc R U . . .
C33 C 0.1672(13) 0.2142(19) 0.9175(4) 0.127(4) Uani 1 1 d . . . . .
H33 H 0.1088 0.1295 0.9350 0.152 Uiso 1 1 calc R U . . .
C34 C 0.1432(13) 0.342(2) 0.9205(4) 0.133(5) Uani 1 1 d . . . . .
H34 H 0.0636 0.3438 0.9383 0.160 Uiso 1 1 calc R U . . .
C35 C 0.2356(13) 0.4720(17) 0.8973(4) 0.122(4) Uani 1 1 d . . . . .
H35 H 0.2212 0.5618 0.9006 0.147 Uiso 1 1 calc R U . . .
C36 C 0.3499(11) 0.4682(13) 0.8691(4) 0.102(3) Uani 1 1 d . . . . .
H36 H 0.4114 0.5552 0.8531 0.123 Uiso 1 1 calc R U . . .
C37 C 0.7352(8) 0.7773(8) 0.6211(2) 0.0656(16) Uani 1 1 d . . . . .
C38 C 0.8518(9) 0.8654(10) 0.5911(3) 0.081(2) Uani 1 1 d . . . . .
H38 H 0.8388 0.9419 0.5730 0.097 Uiso 1 1 calc R U . . .
C39 C 0.9845(10) 0.8420(12) 0.5877(4) 0.096(2) Uani 1 1 d . . . . .
H39 H 1.0586 0.9005 0.5669 0.115 Uiso 1 1 calc R U . . .
C40 C 1.0071(11) 0.7334(11) 0.6146(4) 0.102(3) Uani 1 1 d . . . . .
H40 H 1.0951 0.7153 0.6112 0.123 Uiso 1 1 calc R U . . .
C41 C 0.9018(11) 0.6500(11) 0.6468(4) 0.105(3) Uani 1 1 d . . . . .
H41 H 0.9214 0.5800 0.6667 0.126 Uiso 1 1 calc R U . . .
C42 C 0.7645(9) 0.6709(8) 0.6493(3) 0.0793(19) Uani 1 1 d . . . . .
H42 H 0.6916 0.6121 0.6704 0.095 Uiso 1 1 calc R U . . .
C43 C 0.4572(8) 0.7634(9) 0.5639(3) 0.0751(18) Uani 1 1 d . . . . .
C44 C 0.3782(13) 0.8461(15) 0.5443(5) 0.123(3) Uani 1 1 d . . . . .
H44 H 0.3869 0.9339 0.5633 0.147 Uiso 1 1 calc R U . . .
C45 C 0.2837(17) 0.797(3) 0.4951(8) 0.175(7) Uani 1 1 d . . . . .
H45 H 0.2332 0.8551 0.4813 0.210 Uiso 1 1 calc R U . . .
C46 C 0.2664(14) 0.663(2) 0.4674(5) 0.144(5) Uani 1 1 d . . . . .
H46 H 0.2004 0.6280 0.4358 0.173 Uiso 1 1 calc R U . . .
C47 C 0.3421(16) 0.5895(14) 0.4858(4) 0.121(4) Uani 1 1 d . . . . .
H47 H 0.3337 0.5020 0.4666 0.146 Uiso 1 1 calc R U . . .
C48 C 0.4378(12) 0.6363(12) 0.5342(3) 0.103(3) Uani 1 1 d . . . . .
H48 H 0.4896 0.5779 0.5463 0.123 Uiso 1 1 calc R U . . .
P3 P 0.7189(2) 0.2670(2) 0.32444(7) 0.0726(5) Uani 1 1 d . . . . .
P4 P 0.9711(3) 0.5867(4) 0.13608(10) 0.1113(9) Uani 1 1 d . . . . .
Si2 Si 0.78528(18) 0.74202(18) 0.26776(6) 0.0543(4) Uani 1 1 d . . . . .
O5 O 1.0629(7) 0.8546(7) 0.36384(19) 0.0859(15) Uani 1 1 d . . . . .
O6 O 0.4878(6) 0.6752(7) 0.1841(2) 0.0893(16) Uani 1 1 d . . . . .
O7 O 0.7267(5) 0.4212(5) 0.29450(18) 0.0730(12) Uani 1 1 d . . . . .
O8 O 0.9486(5) 0.6952(7) 0.18189(17) 0.0767(13) Uani 1 1 d . . . . .
C49 C 0.9938(7) 0.7732(7) 0.2704(2) 0.0569(14) Uani 1 1 d . . . . .
C50 C 1.0576(7) 0.7520(8) 0.2270(3) 0.0655(16) Uani 1 1 d . . . . .
C51 C 1.2156(8) 0.7872(10) 0.2273(3) 0.082(2) Uani 1 1 d . . . . .
H51 H 1.2530 0.7715 0.1973 0.098 Uiso 1 1 calc R U . . .
C52 C 1.3172(9) 0.8462(10) 0.2731(4) 0.095(3) Uani 1 1 d . . . . .
H52 H 1.4251 0.8736 0.2738 0.114 Uiso 1 1 calc R U . . .
C53 C 1.2621(8) 0.8652(9) 0.3176(3) 0.086(2) Uani 1 1 d . . . . .
H53 H 1.3311 0.9007 0.3486 0.103 Uiso 1 1 calc R U . . .
C54 C 1.1008(8) 0.8309(8) 0.3163(3) 0.0690(16) Uani 1 1 d . . . . .
C55 C 0.9192(10) 0.8395(8) 0.3733(2) 0.0733(19) Uani 1 1 d . . . . .
C56 C 0.9104(13) 0.8772(11) 0.4251(3) 0.095(3) Uani 1 1 d . . . . .
H56 H 1.0019 0.9125 0.4493 0.114 Uiso 1 1 calc R U . . .
C57 C 0.7762(14) 0.8638(12) 0.4404(3) 0.105(3) Uani 1 1 d . . . . .
H57 H 0.7743 0.8879 0.4749 0.126 Uiso 1 1 calc R U . . .
C58 C 0.6401(13) 0.8148(12) 0.4055(3) 0.102(3) Uani 1 1 d . . . . .
H58 H 0.5463 0.8072 0.4162 0.123 Uiso 1 1 calc R U . . .
C59 C 0.6428(10) 0.7766(10) 0.3541(3) 0.081(2) Uani 1 1 d . . . . .
H59 H 0.5494 0.7415 0.3308 0.097 Uiso 1 1 calc R U . . .
C60 C 0.7832(8) 0.7898(7) 0.3364(2) 0.0606(15) Uani 1 1 d . . . . .
C61 C 0.6196(7) 0.5539(8) 0.2416(2) 0.0600(15) Uani 1 1 d . . . . .
C62 C 0.6010(7) 0.4092(8) 0.2586(2) 0.0642(16) Uani 1 1 d . . . . .
C63 C 0.4706(9) 0.2706(10) 0.2410(3) 0.090(2) Uani 1 1 d . . . . .
H63 H 0.4628 0.1775 0.2529 0.108 Uiso 1 1 calc R U . . .
C64 C 0.3515(10) 0.2719(13) 0.2052(4) 0.112(3) Uani 1 1 d . . . . .
H64 H 0.2634 0.1786 0.1928 0.135 Uiso 1 1 calc R U . . .
C65 C 0.3612(11) 0.4102(12) 0.1874(4) 0.106(3) Uani 1 1 d . . . . .
H65 H 0.2791 0.4100 0.1639 0.127 Uiso 1 1 calc R U . . .
C66 C 0.4950(8) 0.5491(9) 0.2050(3) 0.0764(19) Uani 1 1 d . . . . .
C67 C 0.7451(8) 0.8761(8) 0.2259(2) 0.0621(15) Uani 1 1 d . . . . .
C68 C 0.8547(10) 1.0348(9) 0.2272(3) 0.0801(19) Uani 1 1 d . . . . .
H68 H 0.9507 1.0726 0.2494 0.096 Uiso 1 1 calc R U . . .
C69 C 0.8228(13) 1.1350(11) 0.1964(3) 0.104(3) Uani 1 1 d . . . . .
H69 H 0.8961 1.2392 0.1981 0.124 Uiso 1 1 calc R U . . .
C70 C 0.6821(14) 1.0796(13) 0.1634(4) 0.105(3) Uani 1 1 d . . . . .
H70 H 0.6595 1.1475 0.1433 0.126 Uiso 1 1 calc R U . . .
C71 C 0.5749(11) 0.9266(13) 0.1595(3) 0.093(3) Uani 1 1 d . . . . .
H71 H 0.4818 0.8899 0.1360 0.111 Uiso 1 1 calc R U . . .
C72 C 0.6054(8) 0.8246(10) 0.1912(2) 0.0711(18) Uani 1 1 d . . . . .
C73 C 0.9309(8) 0.3178(7) 0.3330(2) 0.0651(16) Uani 1 1 d . . . . .
C74 C 1.0413(9) 0.4241(9) 0.3068(3) 0.086(2) Uani 1 1 d . . . . .
H74 H 1.0095 0.4830 0.2850 0.103 Uiso 1 1 calc R U . . .
C75 C 1.1972(12) 0.4471(12) 0.3116(4) 0.111(3) Uani 1 1 d . . . . .
H75 H 1.2692 0.5200 0.2932 0.133 Uiso 1 1 calc R U . . .
C76 C 1.2452(12) 0.3599(12) 0.3441(4) 0.102(3) Uani 1 1 d . . . . .
H76 H 1.3507 0.3756 0.3489 0.122 Uiso 1 1 calc R U . . .
C77 C 1.1355(11) 0.2510(11) 0.3690(3) 0.091(2) Uani 1 1 d . . . . .
H77 H 1.1661 0.1890 0.3897 0.109 Uiso 1 1 calc R U . . .
C78 C 0.9830(9) 0.2303(9) 0.3645(3) 0.0742(18) Uani 1 1 d . . . . .
H78 H 0.9117 0.1563 0.3828 0.089 Uiso 1 1 calc R U . . .
C79 C 0.6927(11) 0.3197(12) 0.3885(3) 0.096(2) Uani 1 1 d . U . . .
C80 C 0.5793(15) 0.2135(16) 0.4140(5) 0.141(3) Uani 1 1 d . U . . .
H80 H 0.5152 0.1142 0.3977 0.170 Uiso 1 1 calc R U . . .
C81 C 0.5571(16) 0.2511(19) 0.4644(5) 0.146(3) Uani 1 1 d . U . . .
H81 H 0.4848 0.1741 0.4816 0.175 Uiso 1 1 calc R U . . .
C82 C 0.6309(16) 0.3816(16) 0.4854(5) 0.129(3) Uani 1 1 d . U . . .
H82 H 0.6030 0.4070 0.5161 0.154 Uiso 1 1 calc R U . . .
C83 C 0.7549(17) 0.4940(16) 0.4651(5) 0.136(3) Uani 1 1 d . U . . .
H83 H 0.8116 0.5919 0.4832 0.164 Uiso 1 1 calc R U . . .
C84 C 0.7981(16) 0.4647(14) 0.4179(4) 0.123(2) Uani 1 1 d . U . . .
H84 H 0.8899 0.5353 0.4062 0.147 Uiso 1 1 calc R U . . .
C85 C 1.0984(9) 0.7154(11) 0.0975(3) 0.131(3) Uani 1 1 d G U . . .
C86 C 1.1159(11) 0.8673(12) 0.0985(3) 0.157(3) Uani 1 1 d G U . . .
H86 H 1.0637 0.9006 0.1206 0.188 Uiso 1 1 calc R U . . .
C87 C 1.2114(12) 0.9696(10) 0.0665(4) 0.170(4) Uani 1 1 d G U . . .
H87 H 1.2230 1.0712 0.0672 0.205 Uiso 1 1 calc R U . . .
C88 C 1.2894(10) 0.9199(12) 0.0335(3) 0.167(4) Uani 1 1 d G U . . .
H88 H 1.3533 0.9883 0.0121 0.200 Uiso 1 1 calc R U . . .
C89 C 1.2719(9) 0.7680(12) 0.0325(3) 0.152(3) Uani 1 1 d G U . . .
H89 H 1.3241 0.7348 0.0104 0.183 Uiso 1 1 calc R U . . .
C90 C 1.1764(10) 0.6658(10) 0.0645(3) 0.140(3) Uani 1 1 d G U . . .
H90 H 1.1647 0.5641 0.0638 0.168 Uiso 1 1 calc R U . . .
C91 C 0.7777(12) 0.5308(13) 0.0965(3) 0.104(2) Uani 1 1 d . U . . .
C92 C 0.6958(14) 0.6107(16) 0.0983(4) 0.129(3) Uani 1 1 d . U . . .
H92 H 0.7305 0.6946 0.1232 0.154 Uiso 1 1 calc R U . . .
C93 C 0.5618(16) 0.5746(19) 0.0650(5) 0.150(3) Uani 1 1 d . U . . .
H93 H 0.5128 0.6406 0.0638 0.180 Uiso 1 1 calc R U . . .
C94 C 0.4985(17) 0.4384(19) 0.0325(5) 0.150(3) Uani 1 1 d . U . . .
H94 H 0.3989 0.4051 0.0128 0.180 Uiso 1 1 calc R U . . .
C95 C 0.5763(17) 0.3581(19) 0.0295(5) 0.152(3) Uani 1 1 d . U . . .
H95 H 0.5387 0.2724 0.0051 0.182 Uiso 1 1 calc R U . . .
C96 C 0.7194(14) 0.3997(15) 0.0633(4) 0.130(3) Uani 1 1 d . U . . .
H96 H 0.7732 0.3381 0.0628 0.157 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 P1 C31 98.3(3) . . ?
O3 P1 C25 100.8(3) . . ?
C31 P1 C25 100.0(3) . . ?
O4 P2 C37 98.5(3) . . ?
O4 P2 C43 99.7(3) . . ?
C37 P2 C43 102.0(3) . . ?
C13 Si1 C1 111.4(3) . . ?
C13 Si1 C24 101.0(3) . . ?
C1 Si1 C24 114.1(3) . . ?
C13 Si1 C7 112.8(3) . . ?
C1 Si1 C7 100.3(3) . . ?
C24 Si1 C7 117.6(3) . . ?
C6 O1 C8 125.4(5) . . ?
C19 O2 C18 126.2(5) . . ?
C12 O3 P1 119.0(4) . . ?
C23 O4 P2 122.2(4) . . ?
C2 C1 C6 116.1(6) . . ?
C2 C1 Si1 122.0(5) . . ?
C6 C1 Si1 121.8(5) . . ?
C1 C2 C3 122.6(8) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?
C4 C3 C2 119.5(8) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 120.3(7) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.0(8) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
O1 C6 C5 112.9(6) . . ?
O1 C6 C1 125.7(5) . . ?
C5 C6 C1 121.5(7) . . ?
C12 C7 C8 115.5(5) . . ?
C12 C7 Si1 122.1(4) . . ?
C8 C7 Si1 122.4(4) . . ?
C9 C8 C7 122.3(6) . . ?
C9 C8 O1 113.4(5) . . ?
C7 C8 O1 124.3(5) . . ?
C10 C9 C8 120.1(6) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 121.2(6) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 117.2(6) . . ?
C12 C11 H11 121.4 . . ?
C10 C11 H11 121.4 . . ?
C11 C12 C7 123.7(6) . . ?
C11 C12 O3 120.9(5) . . ?
C7 C12 O3 115.4(5) . . ?
C18 C13 C14 116.3(6) . . ?
C18 C13 Si1 122.7(6) . . ?
C14 C13 Si1 121.0(5) . . ?
C15 C14 C13 120.9(8) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 119.3(10) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 122.6(8) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C18 117.5(8) . . ?
C16 C17 H17 121.3 . . ?
C18 C17 H17 121.2 . . ?
O2 C18 C13 123.9(6) . . ?
O2 C18 C17 112.8(7) . . ?
C13 C18 C17 123.3(8) . . ?
O2 C19 C20 113.8(6) . . ?
O2 C19 C24 126.4(7) . . ?
C20 C19 C24 119.8(7) . . ?
C21 C20 C19 121.3(7) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 119.7(8) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 118.4(9) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C22 C23 C24 124.4(6) . . ?
C22 C23 O4 121.3(7) . . ?
C24 C23 O4 114.3(5) . . ?
C23 C24 C19 116.4(6) . . ?
C23 C24 Si1 124.3(4) . . ?
C19 C24 Si1 119.3(5) . . ?
C26 C25 C30 117.1(7) . . ?
C26 C25 P1 126.0(5) . . ?
C30 C25 P1 116.8(7) . . ?
C25 C26 C27 122.9(7) . . ?
C25 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C26 C27 C28 119.4(9) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 118.2(9) . . ?
C29 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
C28 C29 C30 121.7(9) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C25 120.4(10) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C36 C31 C32 118.2(8) . . ?
C36 C31 P1 124.7(7) . . ?
C32 C31 P1 117.1(7) . . ?
C33 C32 C31 121.2(11) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 120.1(12) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.4(11) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 119.9(12) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 120.1(10) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C42 C37 C38 116.6(7) . . ?
C42 C37 P2 124.1(5) . . ?
C38 C37 P2 118.7(6) . . ?
C39 C38 C37 122.0(8) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C40 C39 C38 119.9(8) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 120.7(9) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C42 119.4(9) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C37 C42 C41 121.2(7) . . ?
C37 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C48 C43 C44 116.6(9) . . ?
C48 C43 P2 124.7(6) . . ?
C44 C43 P2 118.7(8) . . ?
C43 C44 C45 120.0(13) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.0(13) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 119.2(13) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C46 C47 C48 121.8(13) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C43 C48 C47 122.3(10) . . ?
C43 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
O7 P3 C79 100.6(3) . . ?
O7 P3 C73 98.1(3) . . ?
C79 P3 C73 101.6(4) . . ?
O8 P4 C85 106.5(4) . . ?
O8 P4 C91 96.7(4) . . ?
C85 P4 C91 100.5(4) . . ?
C61 Si2 C60 112.4(3) . . ?
C61 Si2 C49 120.6(3) . . ?
C60 Si2 C49 100.0(3) . . ?
C61 Si2 C67 101.2(3) . . ?
C60 Si2 C67 112.0(3) . . ?
C49 Si2 C67 111.0(3) . . ?
C55 O5 C54 125.6(5) . . ?
C72 O6 C66 126.1(5) . . ?
C62 O7 P3 120.9(4) . . ?
C50 O8 P4 120.7(4) . . ?
C50 C49 C54 115.9(6) . . ?
C50 C49 Si2 122.9(4) . . ?
C54 C49 Si2 121.0(5) . . ?
C51 C50 O8 121.6(6) . . ?
C51 C50 C49 123.8(6) . . ?
O8 C50 C49 114.5(5) . . ?
C50 C51 C52 118.3(8) . . ?
C50 C51 H51 120.8 . . ?
C52 C51 H51 120.8 . . ?
C53 C52 C51 121.1(7) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C52 C53 C54 119.6(7) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
O5 C54 C49 125.8(6) . . ?
O5 C54 C53 113.0(6) . . ?
C49 C54 C53 121.2(7) . . ?
O5 C55 C60 125.2(6) . . ?
O5 C55 C56 115.5(7) . . ?
C60 C55 C56 119.3(8) . . ?
C57 C56 C55 122.2(9) . . ?
C57 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C56 C57 C58 120.3(8) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C57 C58 C59 119.7(9) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
C58 C59 C60 121.6(8) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 H59 119.2 . . ?
C55 C60 C59 116.9(6) . . ?
C55 C60 Si2 122.1(5) . . ?
C59 C60 Si2 121.0(5) . . ?
C66 C61 C62 116.0(6) . . ?
C66 C61 Si2 120.0(5) . . ?
C62 C61 Si2 123.9(4) . . ?
C63 C62 O7 123.6(6) . . ?
C63 C62 C61 123.0(6) . . ?
O7 C62 C61 113.4(5) . . ?
C62 C63 C64 118.8(8) . . ?
C62 C63 H63 120.6 . . ?
C64 C63 H63 120.6 . . ?
C63 C64 C65 121.1(8) . . ?
C63 C64 H64 119.4 . . ?
C65 C64 H64 119.4 . . ?
C64 C65 C66 119.3(7) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 H65 120.4 . . ?
O6 C66 C65 112.6(6) . . ?
O6 C66 C61 125.6(6) . . ?
C65 C66 C61 121.8(7) . . ?
C72 C67 C68 116.9(6) . . ?
C72 C67 Si2 121.2(5) . . ?
C68 C67 Si2 121.9(5) . . ?
C69 C68 C67 121.6(8) . . ?
C69 C68 H68 119.2 . . ?
C67 C68 H68 119.2 . . ?
C70 C69 C68 119.5(9) . . ?
C70 C69 H69 120.3 . . ?
C68 C69 H69 120.3 . . ?
C71 C70 C69 121.1(8) . . ?
C71 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
C70 C71 C72 119.8(8) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
O6 C72 C67 124.8(6) . . ?
O6 C72 C71 114.0(7) . . ?
C67 C72 C71 121.1(8) . . ?
C74 C73 C78 116.7(7) . . ?
C74 C73 P3 125.3(5) . . ?
C78 C73 P3 117.6(5) . . ?
C73 C74 C75 122.5(8) . . ?
C73 C74 H74 118.7 . . ?
C75 C74 H74 118.7 . . ?
C74 C75 C76 119.0(9) . . ?
C74 C75 H75 120.5 . . ?
C76 C75 H75 120.5 . . ?
C77 C76 C75 118.8(8) . . ?
C77 C76 H76 120.6 . . ?
C75 C76 H76 120.6 . . ?
C78 C77 C76 121.8(8) . . ?
C78 C77 H77 119.1 . . ?
C76 C77 H77 119.1 . . ?
C77 C78 C73 121.1(8) . . ?
C77 C78 H78 119.5 . . ?
C73 C78 H78 119.5 . . ?
C80 C79 C84 116.0(9) . . ?
C80 C79 P3 120.7(9) . . ?
C84 C79 P3 123.0(7) . . ?
C79 C80 C81 121.9(12) . . ?
C79 C80 H80 119.0 . . ?
C81 C80 H80 119.0 . . ?
C82 C81 C80 120.8(13) . . ?
C82 C81 H81 119.6 . . ?
C80 C81 H81 119.6 . . ?
C81 C82 C83 121.9(12) . . ?
C81 C82 H82 119.1 . . ?
C83 C82 H82 119.1 . . ?
C82 C83 C84 121.7(12) . . ?
C82 C83 H83 119.2 . . ?
C84 C83 H83 119.1 . . ?
C83 C84 C79 116.3(11) . . ?
C83 C84 H84 121.9 . . ?
C79 C84 H84 121.9 . . ?
C86 C85 C90 120.0 . . ?
C86 C85 P4 119.1(5) . . ?
C90 C85 P4 120.8(5) . . ?
C85 C86 C87 120.0 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 H86 120.0 . . ?
C88 C87 C86 120.0 . . ?
C88 C87 H87 120.0 . . ?
C86 C87 H87 120.0 . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C88 C89 C90 120.0 . . ?
C88 C89 H89 120.0 . . ?
C90 C89 H89 120.0 . . ?
C89 C90 C85 120.0 . . ?
C89 C90 H90 120.0 . . ?
C85 C90 H90 120.0 . . ?
C92 C91 C96 119.2(11) . . ?
C92 C91 P4 123.5(8) . . ?
C96 C91 P4 117.3(10) . . ?
C91 C92 C93 121.7(13) . . ?
C91 C92 H92 119.2 . . ?
C93 C92 H92 119.2 . . ?
C92 C93 C94 119.2(16) . . ?
C92 C93 H93 120.4 . . ?
C94 C93 H93 120.4 . . ?
C95 C94 C93 120.3(14) . . ?
C95 C94 H94 119.9 . . ?
C93 C94 H94 119.9 . . ?
C94 C95 C96 119.8(14) . . ?
C94 C95 H95 120.1 . . ?
C96 C95 H95 120.1 . . ?
C91 C96 C95 119.3(14) . . ?
C91 C96 H96 120.4 . . ?
C95 C96 H96 120.4 . . ?
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 O3 1.657(4) . ?
P1 C31 1.814(8) . ?
P1 C25 1.830(8) . ?
P2 O4 1.672(5) . ?
P2 C37 1.801(7) . ?
P2 C43 1.815(8) . ?
Si1 C13 1.833(6) . ?
Si1 C1 1.850(6) . ?
Si1 C24 1.851(7) . ?
Si1 C7 1.856(6) . ?
O1 C6 1.382(8) . ?
O1 C8 1.399(7) . ?
O2 C19 1.356(9) . ?
O2 C18 1.372(10) . ?
O3 C12 1.398(7) . ?
O4 C23 1.395(7) . ?
C1 C2 1.374(9) . ?
C1 C6 1.390(9) . ?
C2 C3 1.377(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.348(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(9) . ?
C5 H5 0.9300 . ?
C7 C12 1.385(8) . ?
C7 C8 1.393(8) . ?
C8 C9 1.366(9) . ?
C9 C10 1.350(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(8) . ?
C11 H11 0.9300 . ?
C13 C18 1.385(9) . ?
C13 C14 1.422(11) . ?
C14 C15 1.399(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.348(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(11) . ?
C17 H17 0.9300 . ?
C19 C20 1.399(12) . ?
C19 C24 1.412(8) . ?
C20 C21 1.374(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.374(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(10) . ?
C25 C26 1.343(11) . ?
C25 C30 1.390(10) . ?
C26 C27 1.372(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.386(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.347(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.372(14) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.377(12) . ?
C31 C32 1.388(12) . ?
C32 C33 1.371(15) . ?
C32 H32 0.9300 . ?
C33 C34 1.343(19) . ?
C33 H33 0.9300 . ?
C34 C35 1.378(18) . ?
C34 H34 0.9300 . ?
C35 C36 1.385(13) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.382(10) . ?
C37 C38 1.405(10) . ?
C38 C39 1.373(12) . ?
C38 H38 0.9300 . ?
C39 C40 1.354(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.371(13) . ?
C40 H40 0.9300 . ?
C41 C42 1.400(12) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C48 1.352(12) . ?
C43 C44 1.378(13) . ?
C44 C45 1.42(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.39(2) . ?
C45 H45 0.9300 . ?
C46 C47 1.275(19) . ?
C46 H46 0.9300 . ?
C47 C48 1.403(14) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
P3 O7 1.673(5) . ?
P3 C79 1.810(9) . ?
P3 C73 1.821(7) . ?
P4 O8 1.651(6) . ?
P4 C85 1.748(7) . ?
P4 C91 1.832(11) . ?
Si2 C61 1.837(6) . ?
Si2 C60 1.845(6) . ?
Si2 C49 1.845(6) . ?
Si2 C67 1.850(7) . ?
O5 C55 1.349(9) . ?
O5 C54 1.371(9) . ?
O6 C72 1.366(9) . ?
O6 C66 1.369(9) . ?
O7 C62 1.385(7) . ?
O8 C50 1.391(8) . ?
C49 C50 1.393(9) . ?
C49 C54 1.400(8) . ?
C50 C51 1.374(9) . ?
C51 C52 1.377(12) . ?
C51 H51 0.9300 . ?
C52 C53 1.366(13) . ?
C52 H52 0.9300 . ?
C53 C54 1.403(10) . ?
C53 H53 0.9300 . ?
C55 C60 1.398(9) . ?
C55 C56 1.412(10) . ?
C56 C57 1.322(13) . ?
C56 H56 0.9300 . ?
C57 C58 1.370(14) . ?
C57 H57 0.9300 . ?
C58 C59 1.389(11) . ?
C58 H58 0.9300 . ?
C59 C60 1.405(10) . ?
C59 H59 0.9300 . ?
C61 C66 1.409(8) . ?
C61 C62 1.414(9) . ?
C62 C63 1.376(10) . ?
C63 C64 1.381(12) . ?
C63 H63 0.9300 . ?
C64 C65 1.388(14) . ?
C64 H64 0.9300 . ?
C65 C66 1.392(11) . ?
C65 H65 0.9300 . ?
C67 C72 1.389(9) . ?
C67 C68 1.414(11) . ?
C68 C69 1.383(11) . ?
C68 H68 0.9300 . ?
C69 C70 1.371(14) . ?
C69 H69 0.9300 . ?
C70 C71 1.362(13) . ?
C70 H70 0.9300 . ?
C71 C72 1.403(11) . ?
C71 H71 0.9300 . ?
C73 C74 1.371(10) . ?
C73 C78 1.391(9) . ?
C74 C75 1.376(12) . ?
C74 H74 0.9300 . ?
C75 C76 1.385(13) . ?
C75 H75 0.9300 . ?
C76 C77 1.357(13) . ?
C76 H76 0.9300 . ?
C77 C78 1.351(11) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 C80 1.373(14) . ?
C79 C84 1.434(15) . ?
C80 C81 1.418(17) . ?
C80 H80 0.9300 . ?
C81 C82 1.207(17) . ?
C81 H81 0.9300 . ?
C82 C83 1.375(17) . ?
C82 H82 0.9300 . ?
C83 C84 1.401(15) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 C86 1.3900 . ?
C85 C90 1.3900 . ?
C86 C87 1.3900 . ?
C86 H86 0.9300 . ?
C87 C88 1.3900 . ?
C87 H87 0.9300 . ?
C88 C89 1.3900 . ?
C88 H88 0.9300 . ?
C89 C90 1.3900 . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
C91 C92 1.304(15) . ?
C91 C96 1.361(15) . ?
C92 C93 1.349(16) . ?
C92 H92 0.9300 . ?
C93 C94 1.38(2) . ?
C93 H93 0.9300 . ?
C94 C95 1.28(2) . ?
C94 H94 0.9300 . ?
C95 C96 1.412(18) . ?
C95 H95 0.9300 . ?
C96 H96 0.9300 . ?
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 O3 C12 -154.3(5) . . . . ?
C25 P1 O3 C12 103.7(5) . . . . ?
C37 P2 O4 C23 142.2(6) . . . . ?
C43 P2 O4 C23 -114.0(6) . . . . ?
C13 Si1 C1 C2 58.2(7) . . . . ?
C24 Si1 C1 C2 -55.3(7) . . . . ?
C7 Si1 C1 C2 177.9(6) . . . . ?
C13 Si1 C1 C6 -119.1(6) . . . . ?
C24 Si1 C1 C6 127.3(5) . . . . ?
C7 Si1 C1 C6 0.6(6) . . . . ?
C6 C1 C2 C3 -0.3(11) . . . . ?
Si1 C1 C2 C3 -177.8(7) . . . . ?
C1 C2 C3 C4 -0.2(14) . . . . ?
C2 C3 C4 C5 0.8(14) . . . . ?
C3 C4 C5 C6 -0.9(13) . . . . ?
C8 O1 C6 C5 -176.3(6) . . . . ?
C8 O1 C6 C1 4.5(10) . . . . ?
C4 C5 C6 O1 -178.8(7) . . . . ?
C4 C5 C6 C1 0.4(12) . . . . ?
C2 C1 C6 O1 179.3(6) . . . . ?
Si1 C1 C6 O1 -3.2(9) . . . . ?
C2 C1 C6 C5 0.2(10) . . . . ?
Si1 C1 C6 C5 177.7(6) . . . . ?
C13 Si1 C7 C12 -59.6(6) . . . . ?
C1 Si1 C7 C12 -178.3(5) . . . . ?
C24 Si1 C7 C12 57.3(6) . . . . ?
C13 Si1 C7 C8 119.5(5) . . . . ?
C1 Si1 C7 C8 0.9(6) . . . . ?
C24 Si1 C7 C8 -123.5(5) . . . . ?
C12 C7 C8 C9 0.5(9) . . . . ?
Si1 C7 C8 C9 -178.7(5) . . . . ?
C12 C7 C8 O1 179.2(6) . . . . ?
Si1 C7 C8 O1 0.0(9) . . . . ?
C6 O1 C8 C9 176.1(6) . . . . ?
C6 O1 C8 C7 -2.7(10) . . . . ?
C7 C8 C9 C10 -0.9(10) . . . . ?
O1 C8 C9 C10 -179.7(7) . . . . ?
C8 C9 C10 C11 0.2(11) . . . . ?
C9 C10 C11 C12 0.9(11) . . . . ?
C10 C11 C12 C7 -1.2(11) . . . . ?
C10 C11 C12 O3 179.3(6) . . . . ?
C8 C7 C12 C11 0.6(9) . . . . ?
Si1 C7 C12 C11 179.8(5) . . . . ?
C8 C7 C12 O3 -179.9(5) . . . . ?
Si1 C7 C12 O3 -0.7(8) . . . . ?
P1 O3 C12 C11 -33.2(8) . . . . ?
P1 O3 C12 C7 147.3(5) . . . . ?
C1 Si1 C13 C18 -116.9(5) . . . . ?
C24 Si1 C13 C18 4.7(5) . . . . ?
C7 Si1 C13 C18 131.2(5) . . . . ?
C1 Si1 C13 C14 62.0(6) . . . . ?
C24 Si1 C13 C14 -176.4(6) . . . . ?
C7 Si1 C13 C14 -50.0(6) . . . . ?
C18 C13 C14 C15 2.5(11) . . . . ?
Si1 C13 C14 C15 -176.4(7) . . . . ?
C13 C14 C15 C16 -3.3(14) . . . . ?
C14 C15 C16 C17 1.8(14) . . . . ?
C15 C16 C17 C18 0.4(13) . . . . ?
C19 O2 C18 C13 -6.4(11) . . . . ?
C19 O2 C18 C17 174.8(7) . . . . ?
C14 C13 C18 O2 -178.8(6) . . . . ?
Si1 C13 C18 O2 0.1(9) . . . . ?
C14 C13 C18 C17 -0.1(9) . . . . ?
Si1 C13 C18 C17 178.8(5) . . . . ?
C16 C17 C18 O2 177.5(7) . . . . ?
C16 C17 C18 C13 -1.3(10) . . . . ?
C18 O2 C19 C20 -173.8(7) . . . . ?
C18 O2 C19 C24 6.1(12) . . . . ?
O2 C19 C20 C21 -179.7(9) . . . . ?
C24 C19 C20 C21 0.5(14) . . . . ?
C19 C20 C21 C22 0.5(17) . . . . ?
C20 C21 C22 C23 -0.7(16) . . . . ?
C21 C22 C23 C24 -0.2(14) . . . . ?
C21 C22 C23 O4 179.5(9) . . . . ?
P2 O4 C23 C22 -11.1(10) . . . . ?
P2 O4 C23 C24 168.7(5) . . . . ?
C22 C23 C24 C19 1.2(11) . . . . ?
O4 C23 C24 C19 -178.6(6) . . . . ?
C22 C23 C24 Si1 179.4(7) . . . . ?
O4 C23 C24 Si1 -0.4(9) . . . . ?
O2 C19 C24 C23 178.9(7) . . . . ?
C20 C19 C24 C23 -1.3(11) . . . . ?
O2 C19 C24 Si1 0.6(10) . . . . ?
C20 C19 C24 Si1 -179.6(7) . . . . ?
C13 Si1 C24 C23 176.9(6) . . . . ?
C1 Si1 C24 C23 -63.4(6) . . . . ?
C7 Si1 C24 C23 53.7(6) . . . . ?
C13 Si1 C24 C19 -4.9(6) . . . . ?
C1 Si1 C24 C19 114.7(5) . . . . ?
C7 Si1 C24 C19 -128.1(5) . . . . ?
O3 P1 C25 C26 -9.9(7) . . . . ?
C31 P1 C25 C26 -110.4(7) . . . . ?
O3 P1 C25 C30 173.0(7) . . . . ?
C31 P1 C25 C30 72.5(8) . . . . ?
C30 C25 C26 C27 0.2(12) . . . . ?
P1 C25 C26 C27 -176.9(6) . . . . ?
C25 C26 C27 C28 -0.7(13) . . . . ?
C26 C27 C28 C29 2.6(15) . . . . ?
C27 C28 C29 C30 -4.1(18) . . . . ?
C28 C29 C30 C25 3.6(19) . . . . ?
C26 C25 C30 C29 -1.5(15) . . . . ?
P1 C25 C30 C29 175.9(9) . . . . ?
O3 P1 C31 C36 -49.3(7) . . . . ?
C25 P1 C31 C36 53.3(8) . . . . ?
O3 P1 C31 C32 131.5(6) . . . . ?
C25 P1 C31 C32 -126.0(6) . . . . ?
C36 C31 C32 C33 -2.0(12) . . . . ?
P1 C31 C32 C33 177.3(7) . . . . ?
C31 C32 C33 C34 3.6(16) . . . . ?
C32 C33 C34 C35 -3.8(18) . . . . ?
C33 C34 C35 C36 2.5(17) . . . . ?
C32 C31 C36 C35 0.6(13) . . . . ?
P1 C31 C36 C35 -178.6(7) . . . . ?
C34 C35 C36 C31 -0.8(15) . . . . ?
O4 P2 C37 C42 -15.3(7) . . . . ?
C43 P2 C37 C42 -117.2(6) . . . . ?
O4 P2 C37 C38 173.9(5) . . . . ?
C43 P2 C37 C38 71.9(6) . . . . ?
C42 C37 C38 C39 3.3(11) . . . . ?
P2 C37 C38 C39 174.8(7) . . . . ?
C37 C38 C39 C40 -1.4(14) . . . . ?
C38 C39 C40 C41 -2.3(15) . . . . ?
C39 C40 C41 C42 3.8(15) . . . . ?
C38 C37 C42 C41 -1.6(11) . . . . ?
P2 C37 C42 C41 -172.7(7) . . . . ?
C40 C41 C42 C37 -1.8(14) . . . . ?
O4 P2 C43 C48 -65.9(8) . . . . ?
C37 P2 C43 C48 35.1(8) . . . . ?
O4 P2 C43 C44 112.3(7) . . . . ?
C37 P2 C43 C44 -146.7(7) . . . . ?
C48 C43 C44 C45 -0.5(15) . . . . ?
P2 C43 C44 C45 -178.9(10) . . . . ?
C43 C44 C45 C46 2(2) . . . . ?
C44 C45 C46 C47 -3(2) . . . . ?
C45 C46 C47 C48 3(2) . . . . ?
C44 C43 C48 C47 -0.1(14) . . . . ?
P2 C43 C48 C47 178.1(8) . . . . ?
C46 C47 C48 C43 -0.9(18) . . . . ?
C79 P3 O7 C62 -107.5(6) . . . . ?
C73 P3 O7 C62 149.0(5) . . . . ?
C85 P4 O8 C50 -85.7(6) . . . . ?
C91 P4 O8 C50 171.3(6) . . . . ?
C61 Si2 C49 C50 56.5(6) . . . . ?
C60 Si2 C49 C50 -179.9(5) . . . . ?
C67 Si2 C49 C50 -61.5(6) . . . . ?
C61 Si2 C49 C54 -128.1(5) . . . . ?
C60 Si2 C49 C54 -4.5(6) . . . . ?
C67 Si2 C49 C54 113.9(5) . . . . ?
P4 O8 C50 C51 31.1(9) . . . . ?
P4 O8 C50 C49 -150.4(5) . . . . ?
C54 C49 C50 C51 -1.3(10) . . . . ?
Si2 C49 C50 C51 174.3(6) . . . . ?
C54 C49 C50 O8 -179.7(6) . . . . ?
Si2 C49 C50 O8 -4.2(9) . . . . ?
O8 C50 C51 C52 178.6(7) . . . . ?
C49 C50 C51 C52 0.3(12) . . . . ?
C50 C51 C52 C53 1.9(13) . . . . ?
C51 C52 C53 C54 -3.0(13) . . . . ?
C55 O5 C54 C49 -6.4(11) . . . . ?
C55 O5 C54 C53 176.0(7) . . . . ?
C50 C49 C54 O5 -177.2(6) . . . . ?
Si2 C49 C54 O5 7.1(10) . . . . ?
C50 C49 C54 C53 0.3(10) . . . . ?
Si2 C49 C54 C53 -175.4(6) . . . . ?
C52 C53 C54 O5 179.6(8) . . . . ?
C52 C53 C54 C49 1.8(12) . . . . ?
C54 O5 C55 C60 3.3(11) . . . . ?
C54 O5 C55 C56 -177.1(7) . . . . ?
O5 C55 C56 C57 -178.1(8) . . . . ?
C60 C55 C56 C57 1.5(12) . . . . ?
C55 C56 C57 C58 -1.2(15) . . . . ?
C56 C57 C58 C59 1.1(15) . . . . ?
C57 C58 C59 C60 -1.3(13) . . . . ?
O5 C55 C60 C59 178.0(7) . . . . ?
C56 C55 C60 C59 -1.6(10) . . . . ?
O5 C55 C60 Si2 -1.6(9) . . . . ?
C56 C55 C60 Si2 178.8(6) . . . . ?
C58 C59 C60 C55 1.6(11) . . . . ?
C58 C59 C60 Si2 -178.8(7) . . . . ?
C61 Si2 C60 C55 131.3(5) . . . . ?
C49 Si2 C60 C55 2.1(6) . . . . ?
C67 Si2 C60 C55 -115.6(5) . . . . ?
C61 Si2 C60 C59 -48.3(6) . . . . ?
C49 Si2 C60 C59 -177.5(6) . . . . ?
C67 Si2 C60 C59 64.8(6) . . . . ?
C60 Si2 C61 C66 110.6(6) . . . . ?
C49 Si2 C61 C66 -131.9(5) . . . . ?
C67 Si2 C61 C66 -9.1(6) . . . . ?
C60 Si2 C61 C62 -64.4(6) . . . . ?
C49 Si2 C61 C62 53.1(6) . . . . ?
C67 Si2 C61 C62 175.9(5) . . . . ?
P3 O7 C62 C63 -7.0(9) . . . . ?
P3 O7 C62 C61 173.1(5) . . . . ?
C66 C61 C62 C63 0.3(10) . . . . ?
Si2 C61 C62 C63 175.5(6) . . . . ?
C66 C61 C62 O7 -179.8(6) . . . . ?
Si2 C61 C62 O7 -4.6(8) . . . . ?
O7 C62 C63 C64 179.8(8) . . . . ?
C61 C62 C63 C64 -0.4(13) . . . . ?
C62 C63 C64 C65 -0.6(15) . . . . ?
C63 C64 C65 C66 1.5(17) . . . . ?
C72 O6 C66 C65 -175.3(8) . . . . ?
C72 O6 C66 C61 6.3(12) . . . . ?
C64 C65 C66 O6 179.8(9) . . . . ?
C64 C65 C66 C61 -1.6(15) . . . . ?
C62 C61 C66 O6 179.0(7) . . . . ?
Si2 C61 C66 O6 3.7(10) . . . . ?
C62 C61 C66 C65 0.7(11) . . . . ?
Si2 C61 C66 C65 -174.7(7) . . . . ?
C61 Si2 C67 C72 7.8(6) . . . . ?
C60 Si2 C67 C72 -112.1(5) . . . . ?
C49 Si2 C67 C72 137.1(5) . . . . ?
C61 Si2 C67 C68 -171.7(5) . . . . ?
C60 Si2 C67 C68 68.4(6) . . . . ?
C49 Si2 C67 C68 -42.5(6) . . . . ?
C72 C67 C68 C69 1.6(11) . . . . ?
Si2 C67 C68 C69 -178.9(6) . . . . ?
C67 C68 C69 C70 -0.5(13) . . . . ?
C68 C69 C70 C71 -1.5(15) . . . . ?
C69 C70 C71 C72 2.4(14) . . . . ?
C66 O6 C72 C67 -7.9(11) . . . . ?
C66 O6 C72 C71 171.6(7) . . . . ?
C68 C67 C72 O6 178.9(6) . . . . ?
Si2 C67 C72 O6 -0.7(9) . . . . ?
C68 C67 C72 C71 -0.6(10) . . . . ?
Si2 C67 C72 C71 179.8(6) . . . . ?
C70 C71 C72 O6 179.1(8) . . . . ?
C70 C71 C72 C67 -1.3(12) . . . . ?
O7 P3 C73 C74 -17.3(7) . . . . ?
C79 P3 C73 C74 -120.0(7) . . . . ?
O7 P3 C73 C78 170.0(5) . . . . ?
C79 P3 C73 C78 67.4(6) . . . . ?
C78 C73 C74 C75 -1.2(12) . . . . ?
P3 C73 C74 C75 -173.9(7) . . . . ?
C73 C74 C75 C76 -0.1(15) . . . . ?
C74 C75 C76 C77 2.1(15) . . . . ?
C75 C76 C77 C78 -2.8(15) . . . . ?
C76 C77 C78 C73 1.6(13) . . . . ?
C74 C73 C78 C77 0.5(10) . . . . ?
P3 C73 C78 C77 173.8(6) . . . . ?
O7 P3 C79 C80 133.3(9) . . . . ?
C73 P3 C79 C80 -126.0(9) . . . . ?
O7 P3 C79 C84 -54.1(9) . . . . ?
C73 P3 C79 C84 46.6(9) . . . . ?
C84 C79 C80 C81 6.3(19) . . . . ?
P3 C79 C80 C81 179.4(11) . . . . ?
C79 C80 C81 C82 5(2) . . . . ?
C80 C81 C82 C83 -9(2) . . . . ?
C81 C82 C83 C84 3(2) . . . . ?
C82 C83 C84 C79 8.5(19) . . . . ?
C80 C79 C84 C83 -12.1(16) . . . . ?
P3 C79 C84 C83 175.0(9) . . . . ?
O8 P4 C85 C86 -20.5(5) . . . . ?
C91 P4 C85 C86 79.8(6) . . . . ?
O8 P4 C85 C90 162.2(4) . . . . ?
C91 P4 C85 C90 -97.5(5) . . . . ?
C90 C85 C86 C87 0.0 . . . . ?
P4 C85 C86 C87 -177.4(6) . . . . ?
C85 C86 C87 C88 0.0 . . . . ?
C86 C87 C88 C89 0.0 . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C88 C89 C90 C85 0.0 . . . . ?
C86 C85 C90 C89 0.0 . . . . ?
P4 C85 C90 C89 177.3(6) . . . . ?
O8 P4 C91 C92 22.6(11) . . . . ?
C85 P4 C91 C92 -85.6(11) . . . . ?
O8 P4 C91 C96 -158.3(8) . . . . ?
C85 P4 C91 C96 93.6(9) . . . . ?
C96 C91 C92 C93 -6.0(19) . . . . ?
P4 C91 C92 C93 173.2(10) . . . . ?
C91 C92 C93 C94 8(2) . . . . ?
C92 C93 C94 C95 -9(2) . . . . ?
C93 C94 C95 C96 7(2) . . . . ?
C92 C91 C96 C95 3.6(17) . . . . ?
P4 C91 C96 C95 -175.6(9) . . . . ?
C94 C95 C96 C91 -4(2) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.257 0.010 -0.023 211 17 ' '
