#------------------------------------------------------------------------------
#$Date: 2022-08-17 04:06:57 +0300 (Wed, 17 Aug 2022) $
#$Revision: 277274 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/53/7245342.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_7245342
loop_
_publ_author_name
'Krajewska, Joanna'
'Nowicki, Krzysztof'
'Durka, Krzysztof'
'Marek-Urban, Paulina H.'
'Wińska, Patrycja'
'Stępniewski, Tomasz'
'Woźniak, Krzysztof'
'Laudy, Agnieszka E.'
'Luliński, Sergiusz'
_publ_section_title
;
 Oxazoline scaffold in synthesis of benzosiloxaboroles and related
 ring-expanded heterocycles: diverse reactivity, structural peculiarities
 and antimicrobial activity
;
_journal_issue                   36
_journal_name_full               'RSC Advances'
_journal_page_first              23099
_journal_page_last               23117
_journal_paper_doi               10.1039/D2RA03910A
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C26 H35 B2 F2 N2 O7 Si2, C3 H6 O, 2(H2 O)'
_chemical_formula_sum            'C29 H45 B2 F2 N2 O10 Si2'
_chemical_formula_weight         697.47
_chemical_melting_point          492
_chemical_name_systematic
5,12-Difluoro-2,9-bis((1-hydroxy-2-methylpropan-2-yl)iminio)-6,6,13,13-tetramethyl-2H,6H,9H,13H-1,7,8,14,15-pentaoxa-6,13-disila-7a,14a-dibora-7a,14a-methanocyclodeca[1,2,3-cd:6,7,8-cd]diindene-7a,14a-diuide
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-13 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                106.057(2)
_cell_angle_beta                 90.992(2)
_cell_angle_gamma                114.642(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1514(2)
_cell_length_b                   11.8762(3)
_cell_length_c                   16.5964(3)
_cell_measurement_reflns_used    19106
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.5410
_cell_measurement_theta_min      2.4810
_cell_volume                     1727.43(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2195
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36536
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.096
_diffrn_reflns_theta_min         2.803
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.510
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       shapeless
_exptl_crystal_F_000             738
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3'
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.113
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         7240
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0947P)²+1.7738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6794
_reflns_number_total             7240
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra03910a7.cif
_cod_data_source_block           5d
_cod_database_code               7245342
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.766
_oxdiff_exptl_absorpt_empirical_full_max 1.334
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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 0.63486(6) 0.04088(5) 0.30518(3) 0.01801(14) Uani 1 1 d . . . . .
Si02 Si 0.84062(6) 0.45161(5) 0.20565(3) 0.01872(14) Uani 1 1 d . . . . .
F003 F 0.74803(16) 0.05148(12) 0.48601(8) 0.0296(3) Uani 1 1 d . . . . .
F004 F 0.78364(14) 0.44716(13) 0.02021(8) 0.0307(3) Uani 1 1 d . . . . .
O005 O 0.55592(14) 0.27578(12) 0.28771(8) 0.0177(3) Uani 1 1 d . . . . .
O006 O 0.70644(15) 0.49023(13) 0.39581(8) 0.0188(3) Uani 1 1 d . . . . .
O007 O 0.38388(15) 0.06837(13) 0.18166(8) 0.0194(3) Uani 1 1 d . . . . .
O008 O 0.63118(15) 0.10348(13) 0.22893(8) 0.0188(3) Uani 1 1 d . . . . .
O009 O 0.81759(15) 0.39245(13) 0.28519(8) 0.0192(3) Uani 1 1 d . . . . .
O00A O 1.02547(17) 0.30143(16) 0.31158(9) 0.0281(3) Uani 1 1 d G . . . .
H00T H 0.9621008 0.329176 0.303535 0.042 Uiso 1 1 d G U . . .
H00U H 1.031353 0.256899 0.263156 0.042 Uiso 1 1 d G U . . .
O00B O -0.15072(17) 0.11656(15) 0.12094(9) 0.0262(3) Uani 1 1 d G . . . .
H00V H -0.092034 0.092597 0.140163 0.039 Uiso 1 1 d G U . . .
H00X H 0.7827954 0.112572 0.153859 0.039 Uiso 1 1 d G U . . .
O00C O 0.07562(18) 0.07228(17) 0.18225(11) 0.0349(4) Uani 1 1 d . . . . .
H00C H 0.150317 0.132850 0.212048 0.052 Uiso 1 1 calc R U . . .
O00D O 0.72189(19) 0.76791(17) 0.67638(10) 0.0327(4) Uani 1 1 d . . . . .
H00D H 0.633187 0.726033 0.660794 0.049 Uiso 1 1 calc R U . . .
N00E N 0.21749(19) -0.04011(16) 0.06047(10) 0.0217(3) Uani 1 1 d . . . . .
H00E H 0.203582 -0.051581 0.006969 0.026 Uiso 1 1 calc R U . . .
N00F N 0.79167(19) 0.62379(16) 0.53211(10) 0.0203(3) Uani 1 1 d . . . . .
H00F H 0.836576 0.635832 0.580376 0.024 Uiso 1 1 calc R U . . .
C00G C 0.6940(2) 0.32615(19) 0.11483(12) 0.0204(4) Uani 1 1 d . . . . .
C00H C 0.7876(2) 0.40673(18) 0.48655(12) 0.0179(4) Uani 1 1 d . . . . .
C00I C 0.7403(2) 0.30577(18) 0.40979(12) 0.0179(4) Uani 1 1 d . . . . .
C00J C 0.7247(2) 0.18116(19) 0.40666(12) 0.0195(4) Uani 1 1 d . . . . .
C00K C 0.3464(2) 0.04750(18) 0.10207(12) 0.0194(4) Uani 1 1 d . . . . .
C00L C 0.5804(2) 0.21779(18) 0.12864(12) 0.0187(4) Uani 1 1 d . . . . .
C00M C 0.7650(2) 0.51575(18) 0.47269(12) 0.0176(4) Uani 1 1 d . . . . .
C00N C 0.4506(2) 0.1503(2) -0.01507(12) 0.0233(4) Uani 1 1 d . . . . .
H00N H 0.370655 0.092199 -0.056863 0.028 Uiso 1 1 calc R U . . .
C00O C 0.7648(2) 0.1711(2) 0.48374(13) 0.0220(4) Uani 1 1 d . . . . .
C00P C 0.4601(2) 0.13539(18) 0.06505(12) 0.0194(4) Uani 1 1 d . . . . .
C00Q C 0.8295(2) 0.3928(2) 0.56235(12) 0.0217(4) Uani 1 1 d . . . . .
H00Q H 0.863366 0.462216 0.612522 0.026 Uiso 1 1 calc R U . . .
C00R C 0.6788(2) 0.3393(2) 0.03522(13) 0.0235(4) Uani 1 1 d . . . . .
C00S C 0.8187(2) 0.2716(2) 0.56007(12) 0.0239(4) Uani 1 1 d . . . . .
H00S H 0.847069 0.258025 0.608752 0.029 Uiso 1 1 calc R U . . .
C00T C 0.8158(2) 0.6044(2) 0.23122(14) 0.0263(4) Uani 1 1 d . . . . .
H00A H 0.729354 0.592152 0.257345 0.039 Uiso 1 1 calc R U . . .
H00B H 0.805740 0.624561 0.179967 0.039 Uiso 1 1 calc R U . . .
H00G H 0.899687 0.674888 0.269468 0.039 Uiso 1 1 calc R U . . .
C00U C 1.0257(2) 0.4794(2) 0.17789(14) 0.0270(4) Uani 1 1 d . . . . .
H00H H 1.099000 0.546756 0.223850 0.040 Uiso 1 1 calc R U . . .
H00I H 1.037455 0.505467 0.127632 0.040 Uiso 1 1 calc R U . . .
H00J H 1.036454 0.400266 0.167850 0.040 Uiso 1 1 calc R U . . .
C00V C 0.7430(2) -0.0539(2) 0.27671(13) 0.0257(4) Uani 1 1 d . . . . .
H00K H 0.698213 -0.120525 0.223082 0.038 Uiso 1 1 calc R U . . .
H00L H 0.745513 -0.093424 0.319565 0.038 Uiso 1 1 calc R U . . .
H00M H 0.841164 0.003382 0.272750 0.038 Uiso 1 1 calc R U . . .
C00W C 0.5647(2) 0.2548(2) -0.03025(13) 0.0264(4) Uani 1 1 d . . . . .
H00W H 0.564333 0.267548 -0.083053 0.032 Uiso 1 1 calc R U . . .
C00X C 0.4474(2) -0.0647(2) 0.32158(14) 0.0275(4) Uani 1 1 d . . . . .
H00O H 0.389668 -0.016897 0.329884 0.041 Uiso 1 1 calc R U . . .
H00P H 0.454506 -0.090831 0.370666 0.041 Uiso 1 1 calc R U . . .
H00R H 0.401608 -0.140653 0.272638 0.041 Uiso 1 1 calc R U . . .
C00Y C 0.0913(2) -0.1227(2) 0.09579(14) 0.0281(4) Uani 1 1 d . . . . .
C00Z C 0.7521(2) 0.7296(2) 0.52504(13) 0.0246(4) Uani 1 1 d . . . . .
C010 C 0.0743(2) -0.0465(2) 0.18184(14) 0.0295(5) Uani 1 1 d . . . . .
H010 H 0.064210 -0.075434 0.229048 0.035 Uiso 1 1 calc R U . . .
C011 C 0.8410(3) 0.7972(2) 0.46554(16) 0.0332(5) Uani 1 1 d . . . . .
H01A H 0.943572 0.829955 0.485005 0.050 Uiso 1 1 calc R U . . .
H01B H 0.819574 0.868344 0.464505 0.050 Uiso 1 1 calc R U . . .
H01C H 0.816034 0.736201 0.409452 0.050 Uiso 1 1 calc R U . . .
C012 C 0.7881(3) 0.8261(2) 0.61418(14) 0.0288(4) Uani 1 1 d . . . . .
H01D H 0.893680 0.869399 0.631010 0.035 Uiso 1 1 calc R U . . .
H01E H 0.756344 0.892151 0.612820 0.035 Uiso 1 1 calc R U . . .
C013 C 0.5860(3) 0.6726(2) 0.49526(16) 0.0342(5) Uani 1 1 d . . . . .
H01F H 0.560037 0.607330 0.440765 0.051 Uiso 1 1 calc R U . . .
H01G H 0.561856 0.740961 0.491032 0.051 Uiso 1 1 calc R U . . .
H01H H 0.532838 0.633970 0.535430 0.051 Uiso 1 1 calc R U . . .
B014 B 0.5508(2) 0.1738(2) 0.21323(13) 0.0180(4) Uani 1 1 d . . . . .
C015 C -0.0463(3) -0.1702(3) 0.03282(15) 0.0408(6) Uani 1 1 d . . . . .
H01I H -0.060925 -0.096779 0.029287 0.061 Uiso 1 1 calc R U . . .
H01J H -0.129621 -0.227485 0.051611 0.061 Uiso 1 1 calc R U . . .
H01K H -0.035062 -0.216250 -0.022045 0.061 Uiso 1 1 calc R U . . .
B016 B 0.7008(2) 0.3562(2) 0.33630(13) 0.0186(4) Uani 1 1 d . . . . .
C017 C 0.1139(4) -0.2380(3) 0.1046(2) 0.0506(8) Uani 1 1 d . . . . .
H01L H 0.112258 -0.292729 0.049491 0.076 Uiso 1 1 calc R U . . .
H01M H 0.036782 -0.287346 0.131171 0.076 Uiso 1 1 calc R U . . .
H01N H 0.206750 -0.206696 0.138822 0.076 Uiso 1 1 calc R U . . .
O018 O 0.5562(4) 0.3511(3) 0.8011(2) 0.0530(9) Uani 0.684(5) 1 d D . P A 1
C019 C 0.6141(18) 0.5636(14) 0.8905(7) 0.095(6) Uani 0.684(5) 1 d D . P A 1
H01O H 0.521410 0.558672 0.905578 0.143 Uiso 0.684(5) 1 calc R U P A 1
H01P H 0.673069 0.648309 0.885694 0.143 Uiso 0.684(5) 1 calc R U P A 1
H01Q H 0.663622 0.548976 0.933531 0.143 Uiso 0.684(5) 1 calc R U P A 1
C01A C 0.6133(11) 0.5074(11) 0.7322(7) 0.099(5) Uani 0.684(5) 1 d D . P A 1
H01R H 0.605379 0.436986 0.683779 0.148 Uiso 0.684(5) 1 calc R U P A 1
H01S H 0.709257 0.578513 0.741911 0.148 Uiso 0.684(5) 1 calc R U P A 1
H01T H 0.540744 0.535894 0.721995 0.148 Uiso 0.684(5) 1 calc R U P A 1
C01B C 0.5894(4) 0.4622(4) 0.8078(3) 0.0353(9) Uani 0.684(5) 1 d D . P A 1
C0 C 0.5927(15) 0.4857(15) 0.7266(6) 0.044(4) Uani 0.316(5) 1 d D . P A 2
H0A H 0.559894 0.397986 0.728126 0.066 Uiso 0.316(5) 1 calc R U P A 2
H0B H 0.663755 0.502219 0.688645 0.066 Uiso 0.316(5) 1 calc R U P A 2
H0C H 0.510634 0.496762 0.707098 0.066 Uiso 0.316(5) 1 calc R U P A 2
C01C C 0.6609(9) 0.5792(8) 0.8137(6) 0.042(2) Uani 0.316(5) 1 d D . P A 2
C1 C 0.595(3) 0.549(2) 0.8877(11) 0.047(5) Uani 0.316(5) 1 d D . P A 2
H1A H 0.525137 0.584139 0.899459 0.071 Uiso 0.316(5) 1 calc R U P A 2
H1B H 0.670317 0.586909 0.935954 0.071 Uiso 0.316(5) 1 calc R U P A 2
H1C H 0.546352 0.456132 0.876012 0.071 Uiso 0.316(5) 1 calc R U P A 2
O0 O 0.7788(7) 0.6746(7) 0.8251(4) 0.052(2) Uani 0.316(5) 1 d D . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O008 Si01 C00V 107.36(8) . . ?
O008 Si01 C00X 112.46(9) . . ?
C00V Si01 C00X 110.71(10) . . ?
O008 Si01 C00J 107.35(8) . . ?
C00V Si01 C00J 111.50(9) . . ?
C00X Si01 C00J 107.45(9) . . ?
O009 Si02 C00U 108.24(9) . . ?
O009 Si02 C00T 111.58(8) . . ?
C00U Si02 C00T 111.64(10) . . ?
O009 Si02 C00G 106.94(8) . . ?
C00U Si02 C00G 110.73(9) . . ?
C00T Si02 C00G 107.61(9) . . ?
B016 O005 B014 113.51(14) . . ?
C00M O006 B016 110.27(14) . . ?
C00K O007 B014 110.93(14) . . ?
B014 O008 Si01 131.28(12) . . ?
B016 O009 Si02 134.22(12) . . ?
H00T O00A H00U 109.4 . . ?
H00V O00B H00X 109.5 . . ?
C010 O00C H00C 109.5 . . ?
C012 O00D H00D 109.5 . . ?
C00K N00E C00Y 127.11(17) . . ?
C00K N00E H00E 116.4 . . ?
C00Y N00E H00E 116.4 . . ?
C00M N00F C00Z 126.67(17) . . ?
C00M N00F H00F 116.7 . . ?
C00Z N00F H00F 116.7 . . ?
C00R C00G C00L 115.53(18) . . ?
C00R C00G Si02 124.38(15) . . ?
C00L C00G Si02 119.66(14) . . ?
C00I C00H C00Q 122.68(18) . . ?
C00I C00H C00M 107.82(16) . . ?
C00Q C00H C00M 129.02(17) . . ?
C00H C00I C00J 120.60(17) . . ?
C00H C00I B016 109.09(16) . . ?
C00J C00I B016 130.17(17) . . ?
C00O C00J C00I 114.67(17) . . ?
C00O C00J Si01 125.55(15) . . ?
C00I C00J Si01 119.41(14) . . ?
O007 C00K N00E 122.38(18) . . ?
O007 C00K C00P 113.49(17) . . ?
N00E C00K C00P 124.08(17) . . ?
C00P C00L C00G 119.65(17) . . ?
C00P C00L B014 109.10(16) . . ?
C00G C00L B014 130.91(17) . . ?
O006 C00M N00F 122.41(17) . . ?
O006 C00M C00H 113.29(16) . . ?
N00F C00M C00H 124.17(17) . . ?
C00W C00N C00P 117.75(18) . . ?
C00W C00N H00N 121.1 . . ?
C00P C00N H00N 121.1 . . ?
F003 C00O C00J 117.88(17) . . ?
F003 C00O C00S 116.36(17) . . ?
C00J C00O C00S 125.75(18) . . ?
C00N C00P C00L 122.95(18) . . ?
C00N C00P C00K 128.71(18) . . ?
C00L C00P C00K 107.92(16) . . ?
C00S C00Q C00H 117.49(18) . . ?
C00S C00Q H00Q 121.3 . . ?
C00H C00Q H00Q 121.3 . . ?
F004 C00R C00W 116.72(17) . . ?
F004 C00R C00G 117.56(18) . . ?
C00W C00R C00G 125.70(19) . . ?
C00Q C00S C00O 118.69(18) . . ?
C00Q C00S H00S 120.7 . . ?
C00O C00S H00S 120.7 . . ?
Si02 C00T H00A 109.5 . . ?
Si02 C00T H00B 109.5 . . ?
H00A C00T H00B 109.5 . . ?
Si02 C00T H00G 109.5 . . ?
H00A C00T H00G 109.5 . . ?
H00B C00T H00G 109.5 . . ?
Si02 C00U H00H 109.5 . . ?
Si02 C00U H00I 109.5 . . ?
H00H C00U H00I 109.5 . . ?
Si02 C00U H00J 109.5 . . ?
H00H C00U H00J 109.5 . . ?
H00I C00U H00J 109.5 . . ?
Si01 C00V H00K 109.5 . . ?
Si01 C00V H00L 109.5 . . ?
H00K C00V H00L 109.5 . . ?
Si01 C00V H00M 109.5 . . ?
H00K C00V H00M 109.5 . . ?
H00L C00V H00M 109.5 . . ?
C00R C00W C00N 118.26(18) . . ?
C00R C00W H00W 120.9 . . ?
C00N C00W H00W 120.9 . . ?
Si01 C00X H00O 109.5 . . ?
Si01 C00X H00P 109.5 . . ?
H00O C00X H00P 109.5 . . ?
Si01 C00X H00R 109.5 . . ?
H00O C00X H00R 109.5 . . ?
H00P C00X H00R 109.5 . . ?
N00E C00Y C010 112.11(18) . . ?
N00E C00Y C017 109.49(18) . . ?
C010 C00Y C017 109.0(2) . . ?
N00E C00Y C015 106.70(18) . . ?
C010 C00Y C015 109.11(19) . . ?
C017 C00Y C015 110.4(2) . . ?
N00F C00Z C011 110.25(17) . . ?
N00F C00Z C012 106.56(16) . . ?
C011 C00Z C012 110.13(19) . . ?
N00F C00Z C013 110.12(18) . . ?
C011 C00Z C013 111.42(19) . . ?
C012 C00Z C013 108.22(18) . . ?
O00C C010 C00Y 112.64(19) . . ?
O00C C010 H010 123.7 . . ?
C00Y C010 H010 123.7 . . ?
C00Z C011 H01A 109.5 . . ?
C00Z C011 H01B 109.5 . . ?
H01A C011 H01B 109.5 . . ?
C00Z C011 H01C 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
O00D C012 C00Z 113.96(18) . . ?
O00D C012 H01D 108.8 . . ?
C00Z C012 H01D 108.8 . . ?
O00D C012 H01E 108.8 . . ?
C00Z C012 H01E 108.8 . . ?
H01D C012 H01E 107.7 . . ?
C00Z C013 H01F 109.5 . . ?
C00Z C013 H01G 109.5 . . ?
H01F C013 H01G 109.5 . . ?
C00Z C013 H01H 109.5 . . ?
H01F C013 H01H 109.5 . . ?
H01G C013 H01H 109.5 . . ?
O008 B014 O005 114.03(16) . . ?
O008 B014 O007 106.37(15) . . ?
O005 B014 O007 108.29(14) . . ?
O008 B014 C00L 114.44(15) . . ?
O005 B014 C00L 114.11(15) . . ?
O007 B014 C00L 97.78(14) . . ?
C00Y C015 H01I 109.5 . . ?
C00Y C015 H01J 109.5 . . ?
H01I C015 H01J 109.5 . . ?
C00Y C015 H01K 109.5 . . ?
H01I C015 H01K 109.5 . . ?
H01J C015 H01K 109.5 . . ?
O005 B016 O009 114.35(16) . . ?
O005 B016 O006 109.21(15) . . ?
O009 B016 O006 106.06(15) . . ?
O005 B016 C00I 115.01(16) . . ?
O009 B016 C00I 112.46(16) . . ?
O006 B016 C00I 98.01(14) . . ?
C00Y C017 H01L 109.5 . . ?
C00Y C017 H01M 109.5 . . ?
H01L C017 H01M 109.5 . . ?
C00Y C017 H01N 109.5 . . ?
H01L C017 H01N 109.5 . . ?
H01M C017 H01N 109.5 . . ?
C01B C019 H01O 109.5 . . ?
C01B C019 H01P 109.5 . . ?
H01O C019 H01P 109.5 . . ?
C01B C019 H01Q 109.5 . . ?
H01O C019 H01Q 109.5 . . ?
H01P C019 H01Q 109.5 . . ?
C01B C01A H01R 109.5 . . ?
C01B C01A H01S 109.5 . . ?
H01R C01A H01S 109.5 . . ?
C01B C01A H01T 109.5 . . ?
H01R C01A H01T 109.5 . . ?
H01S C01A H01T 109.5 . . ?
O018 C01B C01A 120.4(6) . . ?
O018 C01B C019 123.2(7) . . ?
C01A C01B C019 116.4(8) . . ?
C01C C0 H0A 109.5 . . ?
C01C C0 H0B 109.5 . . ?
H0A C0 H0B 109.5 . . ?
C01C C0 H0C 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
O0 C01C C1 118.9(13) . . ?
O0 C01C C0 120.8(10) . . ?
C1 C01C C0 119.9(13) . . ?
C01C C1 H1A 109.4 . . ?
C01C C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C01C C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si01 O008 1.6425(14) . ?
Si01 C00V 1.857(2) . ?
Si01 C00X 1.867(2) . ?
Si01 C00J 1.890(2) . ?
Si02 O009 1.6364(14) . ?
Si02 C00U 1.857(2) . ?
Si02 C00T 1.869(2) . ?
Si02 C00G 1.881(2) . ?
F003 C00O 1.370(2) . ?
F004 C00R 1.373(2) . ?
O005 B016 1.444(3) . ?
O005 B014 1.454(2) . ?
O006 C00M 1.297(2) . ?
O006 B016 1.601(2) . ?
O007 C00K 1.294(2) . ?
O007 B014 1.597(2) . ?
O008 B014 1.453(2) . ?
O009 B016 1.457(2) . ?
O00A H00T 0.8499 . ?
O00A H00U 0.8498 . ?
O00B H00V 0.8501 . ?
O00B H00X 0.8497 . ?
O00C C010 1.403(3) . ?
O00C H00C 0.8200 . ?
O00D C012 1.424(3) . ?
O00D H00D 0.8200 . ?
N00E C00K 1.307(3) . ?
N00E C00Y 1.498(3) . ?
N00E H00E 0.8600 . ?
N00F C00M 1.301(2) . ?
N00F C00Z 1.502(2) . ?
N00F H00F 0.8600 . ?
C00G C00R 1.386(3) . ?
C00G C00L 1.405(3) . ?
C00H C00I 1.395(3) . ?
C00H C00Q 1.395(3) . ?
C00H C00M 1.481(3) . ?
C00I C00J 1.407(3) . ?
C00I B016 1.611(3) . ?
C00J C00O 1.387(3) . ?
C00K C00P 1.474(3) . ?
C00L C00P 1.396(3) . ?
C00L B014 1.620(3) . ?
C00N C00W 1.389(3) . ?
C00N C00P 1.396(3) . ?
C00N H00N 0.9300 . ?
C00O C00S 1.387(3) . ?
C00Q C00S 1.387(3) . ?
C00Q H00Q 0.9300 . ?
C00R C00W 1.383(3) . ?
C00S H00S 0.9300 . ?
C00T H00A 0.9600 . ?
C00T H00B 0.9600 . ?
C00T H00G 0.9600 . ?
C00U H00H 0.9600 . ?
C00U H00I 0.9600 . ?
C00U H00J 0.9600 . ?
C00V H00K 0.9600 . ?
C00V H00L 0.9600 . ?
C00V H00M 0.9600 . ?
C00W H00W 0.9300 . ?
C00X H00O 0.9600 . ?
C00X H00P 0.9600 . ?
C00X H00R 0.9600 . ?
C00Y C010 1.521(3) . ?
C00Y C017 1.524(4) . ?
C00Y C015 1.526(3) . ?
C00Z C011 1.516(3) . ?
C00Z C012 1.526(3) . ?
C00Z C013 1.542(3) . ?
C010 H010 0.9300 . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
C012 H01D 0.9700 . ?
C012 H01E 0.9700 . ?
C013 H01F 0.9600 . ?
C013 H01G 0.9600 . ?
C013 H01H 0.9600 . ?
C015 H01I 0.9600 . ?
C015 H01J 0.9600 . ?
C015 H01K 0.9600 . ?
C017 H01L 0.9600 . ?
C017 H01M 0.9600 . ?
C017 H01N 0.9600 . ?
O018 C01B 1.189(5) . ?
C019 C01B 1.489(11) . ?
C019 H01O 0.9600 . ?
C019 H01P 0.9600 . ?
C019 H01Q 0.9600 . ?
C01A C01B 1.481(9) . ?
C01A H01R 0.9600 . ?
C01A H01S 0.9600 . ?
C01A H01T 0.9600 . ?
C0 C01C 1.496(12) . ?
C0 H0A 0.9600 . ?
C0 H0B 0.9600 . ?
C0 H0C 0.9600 . ?
C01C O0 1.223(10) . ?
C01C C1 1.469(16) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
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
C00V Si01 O008 B014 172.57(17) . . . . ?
C00X Si01 O008 B014 50.55(19) . . . . ?
C00J Si01 O008 B014 -67.43(18) . . . . ?
C00U Si02 O009 B016 177.27(17) . . . . ?
C00T Si02 O009 B016 54.05(19) . . . . ?
C00G Si02 O009 B016 -63.38(19) . . . . ?
O009 Si02 C00G C00R -178.69(16) . . . . ?
C00U Si02 C00G C00R -61.0(2) . . . . ?
C00T Si02 C00G C00R 61.30(19) . . . . ?
O009 Si02 C00G C00L 9.25(17) . . . . ?
C00U Si02 C00G C00L 126.97(16) . . . . ?
C00T Si02 C00G C00L -110.76(16) . . . . ?
C00Q C00H C00I C00J 3.8(3) . . . . ?
C00M C00H C00I C00J -168.96(17) . . . . ?
C00Q C00H C00I B016 179.82(18) . . . . ?
C00M C00H C00I B016 7.1(2) . . . . ?
C00H C00I C00J C00O -2.3(3) . . . . ?
B016 C00I C00J C00O -177.39(19) . . . . ?
C00H C00I C00J Si01 171.20(14) . . . . ?
B016 C00I C00J Si01 -3.9(3) . . . . ?
O008 Si01 C00J C00O -171.85(17) . . . . ?
C00V Si01 C00J C00O -54.5(2) . . . . ?
C00X Si01 C00J C00O 66.97(19) . . . . ?
O008 Si01 C00J C00I 15.46(17) . . . . ?
C00V Si01 C00J C00I 132.79(15) . . . . ?
C00X Si01 C00J C00I -105.73(16) . . . . ?
B014 O007 C00K N00E 176.13(17) . . . . ?
B014 O007 C00K C00P -6.4(2) . . . . ?
C00Y N00E C00K O007 4.2(3) . . . . ?
C00Y N00E C00K C00P -173.02(18) . . . . ?
C00R C00G C00L C00P -2.4(3) . . . . ?
Si02 C00G C00L C00P 170.31(14) . . . . ?
C00R C00G C00L B014 -174.99(18) . . . . ?
Si02 C00G C00L B014 -2.2(3) . . . . ?
B016 O006 C00M N00F 175.09(17) . . . . ?
B016 O006 C00M C00H -9.0(2) . . . . ?
C00Z N00F C00M O006 4.5(3) . . . . ?
C00Z N00F C00M C00H -170.96(18) . . . . ?
C00I C00H C00M O006 1.2(2) . . . . ?
C00Q C00H C00M O006 -170.93(19) . . . . ?
C00I C00H C00M N00F 176.99(18) . . . . ?
C00Q C00H C00M N00F 4.9(3) . . . . ?
C00I C00J C00O F003 177.97(17) . . . . ?
Si01 C00J C00O F003 5.0(3) . . . . ?
C00I C00J C00O C00S -0.9(3) . . . . ?
Si01 C00J C00O C00S -173.91(17) . . . . ?
C00W C00N C00P C00L -2.2(3) . . . . ?
C00W C00N C00P C00K 169.42(19) . . . . ?
C00G C00L C00P C00N 4.3(3) . . . . ?
B014 C00L C00P C00N 178.30(17) . . . . ?
C00G C00L C00P C00K -168.87(16) . . . . ?
B014 C00L C00P C00K 5.2(2) . . . . ?
O007 C00K C00P C00N -171.91(19) . . . . ?
N00E C00K C00P C00N 5.5(3) . . . . ?
O007 C00K C00P C00L 0.7(2) . . . . ?
N00E C00K C00P C00L 178.12(18) . . . . ?
C00I C00H C00Q C00S -1.9(3) . . . . ?
C00M C00H C00Q C00S 169.17(19) . . . . ?
C00L C00G C00R F004 176.97(17) . . . . ?
Si02 C00G C00R F004 4.6(3) . . . . ?
C00L C00G C00R C00W -1.3(3) . . . . ?
Si02 C00G C00R C00W -173.65(17) . . . . ?
C00H C00Q C00S C00O -1.2(3) . . . . ?
F003 C00O C00S C00Q -176.19(18) . . . . ?
C00J C00O C00S C00Q 2.7(3) . . . . ?
F004 C00R C00W C00N -174.96(18) . . . . ?
C00G C00R C00W C00N 3.3(3) . . . . ?
C00P C00N C00W C00R -1.5(3) . . . . ?
C00K N00E C00Y C010 40.3(3) . . . . ?
C00K N00E C00Y C017 -80.8(3) . . . . ?
C00K N00E C00Y C015 159.7(2) . . . . ?
C00M N00F C00Z C011 -67.9(3) . . . . ?
C00M N00F C00Z C012 172.65(19) . . . . ?
C00M N00F C00Z C013 55.5(3) . . . . ?
N00E C00Y C010 O00C 49.4(2) . . . . ?
C017 C00Y C010 O00C 170.8(2) . . . . ?
C015 C00Y C010 O00C -68.6(2) . . . . ?
N00F C00Z C012 O00D -53.8(2) . . . . ?
C011 C00Z C012 O00D -173.40(18) . . . . ?
C013 C00Z C012 O00D 64.6(2) . . . . ?
Si01 O008 B014 O005 46.3(2) . . . . ?
Si01 O008 B014 O007 -72.97(19) . . . . ?
Si01 O008 B014 C00L -179.74(12) . . . . ?
B016 O005 B014 O008 45.2(2) . . . . ?
B016 O005 B014 O007 163.35(14) . . . . ?
B016 O005 B014 C00L -88.95(19) . . . . ?
C00K O007 B014 O008 -109.89(16) . . . . ?
C00K O007 B014 O005 127.14(16) . . . . ?
C00K O007 B014 C00L 8.50(18) . . . . ?
C00P C00L B014 O008 104.08(19) . . . . ?
C00G C00L B014 O008 -82.8(2) . . . . ?
C00P C00L B014 O005 -122.01(17) . . . . ?
C00G C00L B014 O005 51.1(3) . . . . ?
C00P C00L B014 O007 -7.92(18) . . . . ?
C00G C00L B014 O007 165.23(19) . . . . ?
B014 O005 B016 O009 42.3(2) . . . . ?
B014 O005 B016 O006 160.91(14) . . . . ?
B014 O005 B016 C00I -90.11(19) . . . . ?
Si02 O009 B016 O005 48.1(2) . . . . ?
Si02 O009 B016 O006 -72.3(2) . . . . ?
Si02 O009 B016 C00I -178.33(13) . . . . ?
C00M O006 B016 O005 132.00(16) . . . . ?
C00M O006 B016 O009 -104.30(17) . . . . ?
C00M O006 B016 C00I 11.92(19) . . . . ?
C00H C00I B016 O005 -126.67(17) . . . . ?
C00J C00I B016 O005 48.9(3) . . . . ?
C00H C00I B016 O009 100.07(18) . . . . ?
C00J C00I B016 O009 -84.4(2) . . . . ?
C00H C00I B016 O006 -11.06(19) . . . . ?
C00J C00I B016 O006 164.51(19) . . . . ?
