#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:10:53 +0300 (Fri, 05 May 2023) $
#$Revision: 283182 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/86/1568689.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_1568689
loop_
_publ_author_name
'Lee, Donghyeon'
'Shintani, Ryo'
_publ_section_title
;
 Palladium-catalyzed synthesis of
 4-sila-4H-benzo[d][1,3]oxazines by intramolecular Hiyama
 coupling.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              4114
_journal_page_last               4119
_journal_paper_doi               10.1039/d2sc06425a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C21 H26 F N O2 Si'
_chemical_formula_sum            'C21 H26 F N O2 Si'
_chemical_formula_weight         371.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-03-11 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                108.6130(10)
_cell_angle_beta                 90.260(7)
_cell_angle_gamma                92.4160(10)
_cell_formula_units_Z            4
_cell_length_a                   9.572(3)
_cell_length_b                   12.507(5)
_cell_length_c                   17.419(6)
_cell_measurement_reflns_used    1843
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      3.2
_cell_volume                     1974.2(12)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SIR-2014 (Burla et al., 2014)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1274
_diffrn_reflns_av_unetI/netI     0.1326
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35709
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.344
_diffrn_reflns_theta_min         3.153
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       Prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         8865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2222
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4691
_reflns_number_total             8865
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06425a2.cif
_cod_data_source_block           dl0205
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1568687--1568690.cif.
;
_cod_database_code               1568689
_shelx_shelxl_version_number     2016/6
_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   0.972
_shelx_estimated_absorpt_t_max   0.993
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si01 Si 0.73945(12) 0.81983(9) 0.32913(6) 0.0272(3) Uani 1 1 d . . . . .
Si02 Si 0.20301(12) 0.19483(10) 0.18780(7) 0.0297(3) Uani 1 1 d . . . . .
O9 O 0.0862(3) 0.5771(2) 0.24901(15) 0.0287(6) Uani 1 1 d . . . . .
F004 F 0.2977(2) 0.2428(2) 0.26898(15) 0.0435(7) Uani 1 1 d . . . . .
O10 O 0.5776(3) 0.4370(2) 0.25570(15) 0.0290(6) Uani 1 1 d . . . . .
F006 F 0.8482(3) 0.7824(2) 0.25676(15) 0.0434(6) Uani 1 1 d . . . . .
O007 O 0.3122(3) 0.7696(2) 0.61094(15) 0.0301(6) Uani 1 1 d . . . . .
O008 O 0.7895(3) 0.2387(2) -0.10215(15) 0.0326(7) Uani 1 1 d . . . . .
N009 N 0.2639(3) 0.4594(3) 0.23792(17) 0.0245(7) Uani 1 1 d . . . . .
H43 H 0.324141 0.433780 0.265314 0.029 Uiso 1 1 calc R U . . .
N00A N 0.7693(3) 0.5548(3) 0.27057(17) 0.0250(7) Uani 1 1 d . . . . .
H44 H 0.834324 0.581559 0.245158 0.030 Uiso 1 1 calc R U . . .
C00B C 0.1875(4) 0.5477(3) 0.2802(2) 0.0231(8) Uani 1 1 d . . . . .
C00C C 0.2295(4) 0.6044(3) 0.3664(2) 0.0225(8) Uani 1 1 d . . . . .
C00D C 0.7209(4) 0.4118(3) 0.1400(2) 0.0230(8) Uani 1 1 d . . . . .
C00E C 0.7516(4) 0.7220(3) 0.3904(2) 0.0233(8) Uani 1 1 d . . . . .
C00F C 0.7748(4) 0.2974(3) -0.0219(2) 0.0246(8) Uani 1 1 d . . . . .
C00G C 0.3604(4) 0.5976(3) 0.3982(2) 0.0244(8) Uani 1 1 d . . . . .
H29 H 0.428783 0.554484 0.363984 0.029 Uiso 1 1 calc R U . . .
C00H C 0.2926(4) 0.7146(3) 0.5300(2) 0.0258(9) Uani 1 1 d . . . . .
C00I C 0.8517(4) 0.4215(3) 0.1080(2) 0.0271(9) Uani 1 1 d . . . . .
H30 H 0.923154 0.468526 0.141793 0.033 Uiso 1 1 calc R U . . .
C00J C 0.7600(4) 0.6054(3) 0.3570(2) 0.0244(8) Uani 1 1 d . . . . .
C00K C 0.3932(4) 0.6533(3) 0.4797(2) 0.0267(9) Uani 1 1 d . . . . .
H31 H 0.483966 0.649306 0.500595 0.032 Uiso 1 1 calc R U . . .
C00L C 0.7737(4) 0.6978(3) 0.5229(2) 0.0291(9) Uani 1 1 d . . . . .
H32 H 0.779558 0.729559 0.580249 0.035 Uiso 1 1 calc R U . . .
C00M C 0.2535(4) 0.4052(3) 0.1522(2) 0.0242(8) Uani 1 1 d . . . . .
C00N C 0.1299(4) 0.6693(3) 0.4180(2) 0.0271(9) Uani 1 1 d . . . . .
H33 H 0.040249 0.676202 0.396930 0.032 Uiso 1 1 calc R U . . .
C00O C 0.6825(4) 0.4678(3) 0.2262(2) 0.0237(8) Uani 1 1 d . . . . .
C00P C 0.8802(4) 0.3638(3) 0.0276(2) 0.0260(9) Uani 1 1 d . . . . .
H34 H 0.970824 0.369921 0.006948 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.1618(4) 0.7227(3) 0.4987(2) 0.0293(9) Uani 1 1 d . . . . .
H35 H 0.093472 0.765433 0.533189 0.035 Uiso 1 1 calc R U . . .
C00R C 0.6167(4) 0.3423(3) 0.0884(2) 0.0279(9) Uani 1 1 d . . . . .
H36 H 0.526535 0.333988 0.109003 0.034 Uiso 1 1 calc R U . . .
C00S C 0.2365(4) 0.2871(3) 0.1232(2) 0.0264(9) Uani 1 1 d . . . . .
C00T C 0.6439(4) 0.2859(3) 0.0084(2) 0.0300(9) Uani 1 1 d . . . . .
H37 H 0.572622 0.239343 -0.025973 0.036 Uiso 1 1 calc R U . . .
C00U C 0.7785(4) 0.5823(3) 0.4877(2) 0.0295(9) Uani 1 1 d . . . . .
H38 H 0.786378 0.535435 0.520838 0.035 Uiso 1 1 calc R U . . .
C00V C 0.2772(4) 0.4165(4) 0.0189(2) 0.0318(10) Uani 1 1 d . . . . .
H39 H 0.288769 0.459914 -0.016695 0.038 Uiso 1 1 calc R U . . .
C00W C 0.7604(4) 0.7684(3) 0.4763(2) 0.0290(9) Uani 1 1 d . . . . .
C00X C 0.7720(4) 0.5349(3) 0.4048(2) 0.0296(9) Uani 1 1 d . . . . .
H40 H 0.775676 0.455508 0.380284 0.035 Uiso 1 1 calc R U . . .
C00Y C 0.2454(4) 0.2348(3) 0.0383(2) 0.0323(10) Uani 1 1 d . . . . .
C00Z C 0.0184(4) 0.1895(3) 0.2207(2) 0.0296(9) Uani 1 1 d . . . . .
C010 C 0.4431(4) 0.7596(4) 0.6466(2) 0.0337(10) Uani 1 1 d . . . . .
H5 H 0.460064 0.679608 0.636534 0.051 Uiso 1 1 calc R U . . .
H6 H 0.441414 0.798498 0.705142 0.051 Uiso 1 1 calc R U . . .
H7 H 0.517920 0.793876 0.622719 0.051 Uiso 1 1 calc R U . . .
C011 C 0.9236(4) 0.2460(4) -0.1374(2) 0.0352(10) Uani 1 1 d . . . . .
H8 H 0.946726 0.324672 -0.133605 0.053 Uiso 1 1 calc R U . . .
H9 H 0.920487 0.198925 -0.194502 0.053 Uiso 1 1 calc R U . . .
H10 H 0.995092 0.219461 -0.108262 0.053 Uiso 1 1 calc R U . . .
C012 C 0.2718(4) 0.4695(4) 0.1013(2) 0.0281(9) Uani 1 1 d . . . . .
H41 H 0.280568 0.549489 0.122898 0.034 Uiso 1 1 calc R U . . .
C013 C 0.2657(4) 0.3004(4) -0.0116(2) 0.0338(10) Uani 1 1 d . . . . .
H42 H 0.271886 0.264467 -0.068426 0.041 Uiso 1 1 calc R U . . .
C014 C 0.5655(5) 0.8219(3) 0.2791(3) 0.0352(10) Uani 1 1 d . . . . .
C015 C -0.0243(4) 0.3057(4) 0.2756(3) 0.0355(10) Uani 1 1 d . . . . .
H11 H -0.019878 0.359486 0.245123 0.053 Uiso 1 1 calc R U . . .
H12 H 0.039761 0.332381 0.322551 0.053 Uiso 1 1 calc R U . . .
H13 H -0.119907 0.299508 0.294058 0.053 Uiso 1 1 calc R U . . .
C016 C 0.0011(5) 0.1056(4) 0.2689(3) 0.0424(11) Uani 1 1 d . . . . .
H14 H 0.069575 0.125888 0.313769 0.064 Uiso 1 1 calc R U . . .
H15 H 0.016374 0.028926 0.233017 0.064 Uiso 1 1 calc R U . . .
H16 H -0.093573 0.108592 0.290376 0.064 Uiso 1 1 calc R U . . .
C017 C 0.5178(5) 0.7054(4) 0.2213(3) 0.0448(12) Uani 1 1 d . . . . .
H17 H 0.501143 0.653163 0.252282 0.067 Uiso 1 1 calc R U . . .
H18 H 0.590585 0.676867 0.181532 0.067 Uiso 1 1 calc R U . . .
H19 H 0.431195 0.711701 0.193165 0.067 Uiso 1 1 calc R U . . .
C018 C 0.7962(6) 0.9621(4) 0.3990(3) 0.0436(12) Uani 1 1 d . . . . .
H51 H 0.873624 0.993577 0.374023 0.12(4) Uiso 0.588(12) 1 calc R . P A 1
H52 H 0.717359 1.012972 0.406016 0.05(2) Uiso 0.588(12) 1 calc R . P A 1
H53 H 0.899422 0.968342 0.404770 0.02(2) Uiso 0.412(12) 1 calc R . P A 2
H54 H 0.766186 1.021269 0.376690 0.02(2) Uiso 0.412(12) 1 calc R . P A 2
C019 C -0.0813(5) 0.1501(4) 0.1466(3) 0.0452(12) Uani 1 1 d . . . . .
H20 H -0.177311 0.144142 0.164649 0.068 Uiso 1 1 calc R U . . .
H21 H -0.054690 0.076152 0.110993 0.068 Uiso 1 1 calc R U . . .
H22 H -0.075468 0.204873 0.117065 0.068 Uiso 1 1 calc R U . . .
C01A C 0.4526(5) 0.8635(4) 0.3427(3) 0.0509(13) Uani 1 1 d . . . . .
H23 H 0.361345 0.857360 0.315509 0.076 Uiso 1 1 calc R U . . .
H24 H 0.474579 0.942546 0.374568 0.076 Uiso 1 1 calc R U . . .
H25 H 0.449668 0.817211 0.378755 0.076 Uiso 1 1 calc R U . . .
C01B C 0.5826(6) 0.9060(4) 0.2305(3) 0.0526(13) Uani 1 1 d . . . . .
H26 H 0.658629 0.883115 0.192026 0.079 Uiso 1 1 calc R U . . .
H27 H 0.604756 0.982055 0.267935 0.079 Uiso 1 1 calc R U . . .
H28 H 0.495319 0.905992 0.200917 0.079 Uiso 1 1 calc R U . . .
C01C C 0.2375(6) 0.1076(4) 0.0018(3) 0.0554(15) Uani 1 1 d . . . . .
H45 H 0.270631 0.086789 -0.054568 0.066 Uiso 1 1 calc R U . . .
H46 H 0.138582 0.080214 -0.000094 0.066 Uiso 1 1 calc R U . . .
C01D C 0.7616(7) 0.8953(4) 0.5190(3) 0.0567(15) Uani 1 1 d . . . . .
H55 H 0.664477 0.920030 0.520271 0.04(2) Uiso 0.588(12) 1 calc R . P A 1
H56 H 0.793767 0.910830 0.575732 0.06(2) Uiso 0.588(12) 1 calc R . P A 1
H57 H 0.696062 0.906485 0.564391 0.02(2) Uiso 0.412(12) 1 calc R . P A 2
H58 H 0.856069 0.916876 0.543831 0.29(18) Uiso 0.412(12) 1 calc R . P A 2
C01E C 0.2592(6) 0.0523(4) 0.1287(3) 0.0533(13) Uani 1 1 d . . . . .
H47 H 0.328513 0.027820 0.161228 0.064 Uiso 1 1 calc R U . . .
H48 H 0.177348 -0.001792 0.118253 0.064 Uiso 1 1 calc R U . . .
C01F C 0.3233(6) 0.0486(4) 0.0483(4) 0.0665(17) Uani 1 1 d . . . . .
H49 H 0.418490 0.084981 0.058513 0.080 Uiso 1 1 calc R U . . .
H50 H 0.332145 -0.031123 0.014701 0.080 Uiso 1 1 calc R U . . .
C01G C 0.7306(11) 0.9787(9) 0.4814(6) 0.031(3) Uiso 0.412(12) 1 d . . P A 2
H1 H 0.762544 1.053837 0.518472 0.037 Uiso 0.412(12) 1 calc R U P A 2
H2 H 0.627801 0.979100 0.474981 0.037 Uiso 0.412(12) 1 calc R U P A 2
C20 C 0.8457(10) 0.9599(8) 0.4837(5) 0.050(3) Uiso 0.588(12) 1 d . . P A 1
H3 H 0.941066 0.931013 0.478614 0.060 Uiso 0.588(12) 1 calc R U P A 1
H4 H 0.852215 1.038549 0.521053 0.060 Uiso 0.588(12) 1 calc R U P A 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F006 Si01 C018 109.03(19) . . ?
F006 Si01 C00E 108.13(15) . . ?
C018 Si01 C00E 105.51(19) . . ?
F006 Si01 C014 105.51(17) . . ?
C018 Si01 C014 111.7(2) . . ?
C00E Si01 C014 116.74(18) . . ?
F004 Si02 C01E 109.2(2) . . ?
F004 Si02 C00Z 106.57(16) . . ?
C01E Si02 C00Z 111.3(2) . . ?
F004 Si02 C00S 108.65(15) . . ?
C01E Si02 C00S 106.5(2) . . ?
C00Z Si02 C00S 114.50(18) . . ?
C00H O007 C010 117.6(3) . . ?
C00F O008 C011 117.9(3) . . ?
C00B N009 C00M 124.9(3) . . ?
C00B N009 H43 117.6 . . ?
C00M N009 H43 117.6 . . ?
C00O N00A C00J 123.3(3) . . ?
C00O N00A H44 118.3 . . ?
C00J N00A H44 118.3 . . ?
O9 C00B N009 121.5(3) . . ?
O9 C00B C00C 121.9(3) . . ?
N009 C00B C00C 116.6(3) . . ?
C00G C00C C00N 118.7(3) . . ?
C00G C00C C00B 123.8(3) . . ?
C00N C00C C00B 117.5(3) . . ?
C00I C00D C00R 118.0(3) . . ?
C00I C00D C00O 125.0(3) . . ?
C00R C00D C00O 117.0(3) . . ?
C00J C00E C00W 117.1(3) . . ?
C00J C00E Si01 124.0(3) . . ?
C00W C00E Si01 118.9(3) . . ?
O008 C00F C00T 114.9(3) . . ?
O008 C00F C00P 124.3(3) . . ?
C00T C00F C00P 120.7(3) . . ?
C00C C00G C00K 120.9(4) . . ?
C00C C00G H29 119.6 . . ?
C00K C00G H29 119.6 . . ?
O007 C00H C00Q 115.5(3) . . ?
O007 C00H C00K 124.5(3) . . ?
C00Q C00H C00K 119.9(3) . . ?
C00D C00I C00P 121.5(4) . . ?
C00D C00I H30 119.3 . . ?
C00P C00I H30 119.3 . . ?
C00E C00J C00X 122.4(3) . . ?
C00E C00J N00A 119.7(3) . . ?
C00X C00J N00A 117.6(3) . . ?
C00H C00K C00G 119.6(3) . . ?
C00H C00K H31 120.2 . . ?
C00G C00K H31 120.2 . . ?
C00U C00L C00W 121.3(4) . . ?
C00U C00L H32 119.3 . . ?
C00W C00L H32 119.3 . . ?
C012 C00M C00S 122.5(3) . . ?
C012 C00M N009 119.1(3) . . ?
C00S C00M N009 118.1(3) . . ?
C00Q C00N C00C 120.3(3) . . ?
C00Q C00N H33 119.8 . . ?
C00C C00N H33 119.8 . . ?
O10 C00O N00A 121.5(3) . . ?
O10 C00O C00D 121.8(3) . . ?
N00A C00O C00D 116.6(3) . . ?
C00F C00P C00I 119.1(3) . . ?
C00F C00P H34 120.5 . . ?
C00I C00P H34 120.5 . . ?
C00N C00Q C00H 120.5(4) . . ?
C00N C00Q H35 119.8 . . ?
C00H C00Q H35 119.8 . . ?
C00T C00R C00D 120.8(4) . . ?
C00T C00R H36 119.6 . . ?
C00D C00R H36 119.6 . . ?
C00M C00S C00Y 116.8(4) . . ?
C00M C00S Si02 125.0(3) . . ?
C00Y C00S Si02 118.2(3) . . ?
C00R C00T C00F 119.9(4) . . ?
C00R C00T H37 120.0 . . ?
C00F C00T H37 120.0 . . ?
C00X C00U C00L 120.2(4) . . ?
C00X C00U H38 119.9 . . ?
C00L C00U H38 119.9 . . ?
C012 C00V C013 119.8(4) . . ?
C012 C00V H39 120.1 . . ?
C013 C00V H39 120.1 . . ?
C00L C00W C00E 119.9(4) . . ?
C00L C00W C01D 118.5(4) . . ?
C00E C00W C01D 121.5(4) . . ?
C00U C00X C00J 119.0(4) . . ?
C00U C00X H40 120.5 . . ?
C00J C00X H40 120.5 . . ?
C013 C00Y C00S 119.9(4) . . ?
C013 C00Y C01C 119.4(4) . . ?
C00S C00Y C01C 120.7(4) . . ?
C019 C00Z C015 108.7(4) . . ?
C019 C00Z C016 108.5(3) . . ?
C015 C00Z C016 108.0(3) . . ?
C019 C00Z Si02 110.3(3) . . ?
C015 C00Z Si02 111.3(3) . . ?
C016 C00Z Si02 109.9(3) . . ?
O007 C010 H5 109.5 . . ?
O007 C010 H6 109.5 . . ?
H5 C010 H6 109.5 . . ?
O007 C010 H7 109.5 . . ?
H5 C010 H7 109.5 . . ?
H6 C010 H7 109.5 . . ?
O008 C011 H8 109.5 . . ?
O008 C011 H9 109.5 . . ?
H8 C011 H9 109.5 . . ?
O008 C011 H10 109.5 . . ?
H8 C011 H10 109.5 . . ?
H9 C011 H10 109.5 . . ?
C00V C012 C00M 119.4(4) . . ?
C00V C012 H41 120.3 . . ?
C00M C012 H41 120.3 . . ?
C00V C013 C00Y 121.6(4) . . ?
C00V C013 H42 119.2 . . ?
C00Y C013 H42 119.2 . . ?
C017 C014 C01A 108.8(4) . . ?
C017 C014 C01B 109.2(4) . . ?
C01A C014 C01B 108.6(4) . . ?
C017 C014 Si01 112.3(3) . . ?
C01A C014 Si01 110.8(3) . . ?
C01B C014 Si01 107.1(3) . . ?
C00Z C015 H11 109.5 . . ?
C00Z C015 H12 109.5 . . ?
H11 C015 H12 109.5 . . ?
C00Z C015 H13 109.5 . . ?
H11 C015 H13 109.5 . . ?
H12 C015 H13 109.5 . . ?
C00Z C016 H14 109.5 . . ?
C00Z C016 H15 109.5 . . ?
H14 C016 H15 109.5 . . ?
C00Z C016 H16 109.5 . . ?
H14 C016 H16 109.5 . . ?
H15 C016 H16 109.5 . . ?
C014 C017 H17 109.5 . . ?
C014 C017 H18 109.5 . . ?
H17 C017 H18 109.5 . . ?
C014 C017 H19 109.5 . . ?
H17 C017 H19 109.5 . . ?
H18 C017 H19 109.5 . . ?
C01G C018 Si01 108.9(5) . . ?
C20 C018 Si01 113.0(4) . . ?
C20 C018 H51 109.0 . . ?
Si01 C018 H51 109.0 . . ?
C20 C018 H52 109.0 . . ?
Si01 C018 H52 109.0 . . ?
H51 C018 H52 107.8 . . ?
C01G C018 H53 109.9 . . ?
Si01 C018 H53 109.9 . . ?
C01G C018 H54 109.9 . . ?
Si01 C018 H54 109.9 . . ?
H53 C018 H54 108.3 . . ?
C00Z C019 H20 109.5 . . ?
C00Z C019 H21 109.5 . . ?
H20 C019 H21 109.5 . . ?
C00Z C019 H22 109.5 . . ?
H20 C019 H22 109.5 . . ?
H21 C019 H22 109.5 . . ?
C014 C01A H23 109.5 . . ?
C014 C01A H24 109.5 . . ?
H23 C01A H24 109.5 . . ?
C014 C01A H25 109.5 . . ?
H23 C01A H25 109.5 . . ?
H24 C01A H25 109.5 . . ?
C014 C01B H26 109.5 . . ?
C014 C01B H27 109.5 . . ?
H26 C01B H27 109.5 . . ?
C014 C01B H28 109.5 . . ?
H26 C01B H28 109.5 . . ?
H27 C01B H28 109.5 . . ?
C00Y C01C C01F 113.5(4) . . ?
C00Y C01C H45 108.9 . . ?
C01F C01C H45 108.9 . . ?
C00Y C01C H46 108.9 . . ?
C01F C01C H46 108.9 . . ?
H45 C01C H46 107.7 . . ?
C20 C01D C00W 115.0(5) . . ?
C01G C01D C00W 125.5(5) . . ?
C20 C01D H55 108.5 . . ?
C00W C01D H55 108.5 . . ?
C20 C01D H56 108.5 . . ?
C00W C01D H56 108.5 . . ?
H55 C01D H56 107.5 . . ?
C01G C01D H57 105.9 . . ?
C00W C01D H57 105.9 . . ?
C01G C01D H58 105.9 . . ?
C00W C01D H58 105.9 . . ?
H57 C01D H58 106.3 . . ?
C01F C01E Si02 112.9(3) . . ?
C01F C01E H47 109.0 . . ?
Si02 C01E H47 109.0 . . ?
C01F C01E H48 109.0 . . ?
Si02 C01E H48 109.0 . . ?
H47 C01E H48 107.8 . . ?
C01C C01F C01E 112.7(4) . . ?
C01C C01F H49 109.0 . . ?
C01E C01F H49 109.0 . . ?
C01C C01F H50 109.0 . . ?
C01E C01F H50 109.0 . . ?
H49 C01F H50 107.8 . . ?
C01D C01G C018 115.4(7) . . ?
C01D C01G H1 108.4 . . ?
C018 C01G H1 108.4 . . ?
C01D C01G H2 108.4 . . ?
C018 C01G H2 108.4 . . ?
H1 C01G H2 107.5 . . ?
C01D C20 C018 116.0(7) . . ?
C01D C20 H3 108.3 . . ?
C018 C20 H3 108.3 . . ?
C01D C20 H4 108.3 . . ?
C018 C20 H4 108.3 . . ?
H3 C20 H4 107.4 . . ?
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
Si01 F006 1.602(3) . ?
Si01 C018 1.864(5) . ?
Si01 C00E 1.869(4) . ?
Si01 C014 1.881(4) . ?
Si02 F004 1.607(3) . ?
Si02 C01E 1.855(5) . ?
Si02 C00Z 1.865(4) . ?
Si02 C00S 1.871(4) . ?
O9 C00B 1.234(4) . ?
O10 C00O 1.233(4) . ?
O007 C00H 1.365(4) . ?
O007 C010 1.424(5) . ?
O008 C00F 1.367(4) . ?
O008 C011 1.438(5) . ?
N009 C00B 1.361(5) . ?
N009 C00M 1.430(5) . ?
N009 H43 0.8800 . ?
N00A C00O 1.361(5) . ?
N00A C00J 1.440(5) . ?
N00A H44 0.8800 . ?
C00B C00C 1.487(5) . ?
C00C C00G 1.384(5) . ?
C00C C00N 1.407(5) . ?
C00D C00I 1.389(5) . ?
C00D C00R 1.407(5) . ?
C00D C00O 1.494(5) . ?
C00E C00J 1.393(5) . ?
C00E C00W 1.423(5) . ?
C00F C00T 1.381(5) . ?
C00F C00P 1.385(5) . ?
C00G C00K 1.395(5) . ?
C00G H29 0.9500 . ?
C00H C00Q 1.384(5) . ?
C00H C00K 1.387(5) . ?
C00I C00P 1.389(5) . ?
C00I H30 0.9500 . ?
C00J C00X 1.399(5) . ?
C00K H31 0.9500 . ?
C00L C00U 1.380(6) . ?
C00L C00W 1.386(5) . ?
C00L H32 0.9500 . ?
C00M C012 1.381(5) . ?
C00M C00S 1.402(5) . ?
C00N C00Q 1.377(5) . ?
C00N H33 0.9500 . ?
C00P H34 0.9500 . ?
C00Q H35 0.9500 . ?
C00R C00T 1.379(5) . ?
C00R H36 0.9500 . ?
C00S C00Y 1.418(5) . ?
C00T H37 0.9500 . ?
C00U C00X 1.375(5) . ?
C00U H38 0.9500 . ?
C00V C012 1.377(5) . ?
C00V C013 1.378(6) . ?
C00V H39 0.9500 . ?
C00W C01D 1.521(6) . ?
C00X H40 0.9500 . ?
C00Y C013 1.383(6) . ?
C00Y C01C 1.511(6) . ?
C00Z C019 1.536(5) . ?
C00Z C015 1.537(6) . ?
C00Z C016 1.543(6) . ?
C010 H5 0.9800 . ?
C010 H6 0.9800 . ?
C010 H7 0.9800 . ?
C011 H8 0.9800 . ?
C011 H9 0.9800 . ?
C011 H10 0.9800 . ?
C012 H41 0.9500 . ?
C013 H42 0.9500 . ?
C014 C017 1.532(6) . ?
C014 C01A 1.536(6) . ?
C014 C01B 1.551(6) . ?
C015 H11 0.9800 . ?
C015 H12 0.9800 . ?
C015 H13 0.9800 . ?
C016 H14 0.9800 . ?
C016 H15 0.9800 . ?
C016 H16 0.9800 . ?
C017 H17 0.9800 . ?
C017 H18 0.9800 . ?
C017 H19 0.9800 . ?
C018 C01G 1.526(11) . ?
C018 C20 1.557(9) . ?
C018 H51 0.9900 . ?
C018 H52 0.9900 . ?
C018 H53 0.9900 . ?
C018 H54 0.9900 . ?
C019 H20 0.9800 . ?
C019 H21 0.9800 . ?
C019 H22 0.9800 . ?
C01A H23 0.9800 . ?
C01A H24 0.9800 . ?
C01A H25 0.9800 . ?
C01B H26 0.9800 . ?
C01B H27 0.9800 . ?
C01B H28 0.9800 . ?
C01C C01F 1.517(8) . ?
C01C H45 0.9900 . ?
C01C H46 0.9900 . ?
C01D C20 1.395(10) . ?
C01D C01G 1.437(11) . ?
C01D H55 0.9900 . ?
C01D H56 0.9900 . ?
C01D H57 0.9900 . ?
C01D H58 0.9900 . ?
C01E C01F 1.519(7) . ?
C01E H47 0.9900 . ?
C01E H48 0.9900 . ?
C01F H49 0.9900 . ?
C01F H50 0.9900 . ?
C01G H1 0.9900 . ?
C01G H2 0.9900 . ?
C20 H3 0.9900 . ?
C20 H4 0.9900 . ?
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
C00M N009 C00B O9 11.6(6) . . . . ?
C00M N009 C00B C00C -170.3(3) . . . . ?
O9 C00B C00C C00G -161.3(4) . . . . ?
N009 C00B C00C C00G 20.6(5) . . . . ?
O9 C00B C00C C00N 18.2(5) . . . . ?
N009 C00B C00C C00N -160.0(3) . . . . ?
F006 Si01 C00E C00J -43.2(3) . . . . ?
C018 Si01 C00E C00J -159.7(3) . . . . ?
C014 Si01 C00E C00J 75.5(4) . . . . ?
F006 Si01 C00E C00W 133.3(3) . . . . ?
C018 Si01 C00E C00W 16.8(4) . . . . ?
C014 Si01 C00E C00W -108.0(3) . . . . ?
C011 O008 C00F C00T -179.4(3) . . . . ?
C011 O008 C00F C00P 0.3(5) . . . . ?
C00N C00C C00G C00K 0.3(6) . . . . ?
C00B C00C C00G C00K 179.8(3) . . . . ?
C010 O007 C00H C00Q 177.3(3) . . . . ?
C010 O007 C00H C00K -2.5(5) . . . . ?
C00R C00D C00I C00P -0.5(6) . . . . ?
C00O C00D C00I C00P 178.1(4) . . . . ?
C00W C00E C00J C00X 2.0(5) . . . . ?
Si01 C00E C00J C00X 178.6(3) . . . . ?
C00W C00E C00J N00A -172.3(3) . . . . ?
Si01 C00E C00J N00A 4.2(5) . . . . ?
C00O N00A C00J C00E -127.7(4) . . . . ?
C00O N00A C00J C00X 57.7(5) . . . . ?
O007 C00H C00K C00G 178.1(3) . . . . ?
C00Q C00H C00K C00G -1.7(6) . . . . ?
C00C C00G C00K C00H 1.2(6) . . . . ?
C00B N009 C00M C012 55.4(5) . . . . ?
C00B N009 C00M C00S -129.8(4) . . . . ?
C00G C00C C00N C00Q -1.4(6) . . . . ?
C00B C00C C00N C00Q 179.2(4) . . . . ?
C00J N00A C00O O10 10.4(6) . . . . ?
C00J N00A C00O C00D -169.7(3) . . . . ?
C00I C00D C00O O10 -163.2(4) . . . . ?
C00R C00D C00O O10 15.4(5) . . . . ?
C00I C00D C00O N00A 16.8(5) . . . . ?
C00R C00D C00O N00A -164.6(3) . . . . ?
O008 C00F C00P C00I 178.6(4) . . . . ?
C00T C00F C00P C00I -1.6(6) . . . . ?
C00D C00I C00P C00F 1.5(6) . . . . ?
C00C C00N C00Q C00H 0.9(6) . . . . ?
O007 C00H C00Q C00N -179.1(3) . . . . ?
C00K C00H C00Q C00N 0.7(6) . . . . ?
C00I C00D C00R C00T -0.3(6) . . . . ?
C00O C00D C00R C00T -179.0(4) . . . . ?
C012 C00M C00S C00Y 2.8(5) . . . . ?
N009 C00M C00S C00Y -171.8(3) . . . . ?
C012 C00M C00S Si02 -177.0(3) . . . . ?
N009 C00M C00S Si02 8.4(5) . . . . ?
F004 Si02 C00S C00M -40.3(4) . . . . ?
C01E Si02 C00S C00M -157.8(3) . . . . ?
C00Z Si02 C00S C00M 78.7(4) . . . . ?
F004 Si02 C00S C00Y 139.9(3) . . . . ?
C01E Si02 C00S C00Y 22.4(4) . . . . ?
C00Z Si02 C00S C00Y -101.1(3) . . . . ?
C00D C00R C00T C00F 0.2(6) . . . . ?
O008 C00F C00T C00R -179.4(4) . . . . ?
C00P C00F C00T C00R 0.8(6) . . . . ?
C00W C00L C00U C00X 0.9(6) . . . . ?
C00U C00L C00W C00E -0.1(6) . . . . ?
C00U C00L C00W C01D -177.6(4) . . . . ?
C00J C00E C00W C00L -1.3(5) . . . . ?
Si01 C00E C00W C00L -178.1(3) . . . . ?
C00J C00E C00W C01D 176.1(4) . . . . ?
Si01 C00E C00W C01D -0.6(6) . . . . ?
C00L C00U C00X C00J -0.2(6) . . . . ?
C00E C00J C00X C00U -1.3(6) . . . . ?
N00A C00J C00X C00U 173.2(3) . . . . ?
C00M C00S C00Y C013 -1.9(6) . . . . ?
Si02 C00S C00Y C013 178.0(3) . . . . ?
C00M C00S C00Y C01C 176.2(4) . . . . ?
Si02 C00S C00Y C01C -4.0(5) . . . . ?
F004 Si02 C00Z C019 177.1(3) . . . . ?
C01E Si02 C00Z C019 -63.9(4) . . . . ?
C00S Si02 C00Z C019 56.9(3) . . . . ?
F004 Si02 C00Z C015 56.2(3) . . . . ?
C01E Si02 C00Z C015 175.3(3) . . . . ?
C00S Si02 C00Z C015 -63.9(3) . . . . ?
F004 Si02 C00Z C016 -63.3(3) . . . . ?
C01E Si02 C00Z C016 55.7(3) . . . . ?
C00S Si02 C00Z C016 176.5(3) . . . . ?
C013 C00V C012 C00M -0.6(6) . . . . ?
C00S C00M C012 C00V -1.6(6) . . . . ?
N009 C00M C012 C00V 172.9(3) . . . . ?
C012 C00V C013 C00Y 1.6(6) . . . . ?
C00S C00Y C013 C00V -0.2(6) . . . . ?
C01C C00Y C013 C00V -178.3(4) . . . . ?
F006 Si01 C014 C017 61.5(3) . . . . ?
C018 Si01 C014 C017 179.8(3) . . . . ?
C00E Si01 C014 C017 -58.6(4) . . . . ?
F006 Si01 C014 C01A -176.7(3) . . . . ?
C018 Si01 C014 C01A -58.3(4) . . . . ?
C00E Si01 C014 C01A 63.2(4) . . . . ?
F006 Si01 C014 C01B -58.4(3) . . . . ?
C018 Si01 C014 C01B 60.0(4) . . . . ?
C00E Si01 C014 C01B -178.5(3) . . . . ?
F006 Si01 C018 C01G -158.6(5) . . . . ?
C00E Si01 C018 C01G -42.7(5) . . . . ?
C014 Si01 C018 C01G 85.2(5) . . . . ?
F006 Si01 C018 C20 -112.2(5) . . . . ?
C00E Si01 C018 C20 3.7(5) . . . . ?
C014 Si01 C018 C20 131.6(5) . . . . ?
C013 C00Y C01C C01F 134.6(4) . . . . ?
C00S C00Y C01C C01F -43.5(6) . . . . ?
C00L C00W C01D C20 134.5(6) . . . . ?
C00E C00W C01D C20 -43.0(8) . . . . ?
C00L C00W C01D C01G -171.2(7) . . . . ?
C00E C00W C01D C01G 11.3(10) . . . . ?
F004 Si02 C01E C01F -113.9(4) . . . . ?
C00Z Si02 C01E C01F 128.7(4) . . . . ?
C00S Si02 C01E C01F 3.2(5) . . . . ?
C00Y C01C C01F C01E 72.3(6) . . . . ?
Si02 C01E C01F C01C -46.6(6) . . . . ?
C00W C01D C01G C018 -43.6(11) . . . . ?
Si01 C018 C01G C01D 57.2(8) . . . . ?
C00W C01D C20 C018 68.0(9) . . . . ?
Si01 C018 C20 C01D -44.7(8) . . . . ?
