#------------------------------------------------------------------------------
#$Date: 2021-07-22 08:06:33 +0300 (Thu, 22 Jul 2021) $
#$Revision: 267692 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/32/7243250.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_7243250
loop_
_publ_author_name
'Pacholak, P.'
'Krajewska, J.'
'Wińska, P.'
'Dunikowska, J.'
'Gogowska, U.'
'Mierzejewska, J.'
'Durka, K.'
'Woźniak, K.'
'Laudy, A. E.'
'Luliński, S.'
_publ_section_title
;
 Development of structurally extended benzosiloxaboroles -- synthesis and
 in vitro biological evaluation
;
_journal_issue                   41
_journal_name_full               'RSC Advances'
_journal_page_first              25104
_journal_page_last               25121
_journal_paper_doi               10.1039/D1RA04127D
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C9 H12 B Cl O3 Si'
_chemical_formula_sum            'C9 H12 B Cl O3 Si'
_chemical_formula_weight         242.54
_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-2013
_audit_update_record
;
2021-03-10 deposited with the CCDC.	2021-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                105.046(2)
_cell_angle_beta                 100.815(3)
_cell_angle_gamma                90.790(2)
_cell_formula_units_Z            8
_cell_length_a                   8.8909(2)
_cell_length_b                   13.0768(3)
_cell_length_c                   21.5996(8)
_cell_measurement_reflns_used    11788
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.2650
_cell_measurement_theta_min      4.3060
_cell_volume                     2376.92(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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 0.984
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, 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  0.0434
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31651
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.453
_diffrn_reflns_theta_min         2.161
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.696
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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            colorless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.1274
_exptl_crystal_size_mid          0.0743
_exptl_crystal_size_min          0.0470
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         9110
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.508
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0632P)²+1.0132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1229
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7081
_reflns_number_total             9110
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra04127d2.cif
_cod_data_source_block           6
_cod_database_code               7243250
_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.
;
_shelxl_version_number           2013-4
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
Cl4 Cl 0.18623(7) 0.12658(5) 0.19861(3) 0.02918(15) Uani 1 1 d . . . . .
Cl1 Cl -0.01873(8) 0.35051(5) 0.29186(3) 0.03440(17) Uani 1 1 d . . . . .
Si4 Si -0.20379(8) 0.10927(5) 0.12306(4) 0.02330(16) Uani 1 1 d . . . . .
Si1 Si -0.32932(8) 0.37391(5) 0.37277(4) 0.02478(16) Uani 1 1 d . . . . .
O10 O 0.3461(2) -0.05153(15) 0.13987(9) 0.0307(4) Uani 1 1 d . . . . .
O11 O -0.3368(2) 0.04329(13) 0.05754(9) 0.0264(4) Uani 1 1 d . . . . .
O12 O -0.3700(2) -0.11164(14) -0.03402(10) 0.0296(4) Uani 1 1 d D . . . .
O2 O -0.3971(2) 0.44675(14) 0.43720(9) 0.0274(4) Uani 1 1 d . . . . .
O1 O 0.2041(2) 0.52544(14) 0.34353(10) 0.0317(4) Uani 1 1 d . . . . .
O3 O -0.3347(2) 0.60621(15) 0.52573(11) 0.0336(5) Uani 1 1 d D . . . .
C29 C -0.0453(3) 0.02307(19) 0.10089(12) 0.0224(5) Uani 1 1 d . . . . .
C5 C 0.0933(3) 0.5360(2) 0.37965(13) 0.0261(5) Uani 1 1 d . . . . .
C31 C 0.1986(3) -0.0585(2) 0.10654(13) 0.0248(5) Uani 1 1 d . . . . .
C30 C 0.1067(3) 0.02366(19) 0.13013(13) 0.0240(5) Uani 1 1 d . . . . .
C28 C -0.1087(3) -0.05932(19) 0.04465(13) 0.0241(5) Uani 1 1 d . . . . .
C33 C -0.0167(3) -0.13956(19) 0.02075(13) 0.0253(5) Uani 1 1 d . . . . .
H33 H -0.0570 -0.1936 -0.0165 0.030 Uiso 1 1 calc R U . . .
B4 B -0.2816(4) -0.0453(2) 0.01856(15) 0.0251(6) Uani 1 1 d . . . . .
C32 C 0.1346(3) -0.13954(19) 0.05202(13) 0.0253(5) Uani 1 1 d . . . . .
H32 H 0.1939 -0.1947 0.0362 0.030 Uiso 1 1 calc R U . . .
C35 C -0.2627(3) 0.0959(2) 0.19833(14) 0.0301(6) Uani 1 1 d . . . . .
H35A H -0.2732 0.0221 0.1969 0.045 Uiso 1 1 calc R U . . .
H35B H -0.3591 0.1269 0.2015 0.045 Uiso 1 1 calc R U . . .
H35C H -0.1863 0.1317 0.2357 0.045 Uiso 1 1 calc R U . . .
C6 C -0.0264(3) 0.45673(19) 0.35924(13) 0.0264(6) Uani 1 1 d . . . . .
C3 C -0.0348(3) 0.6230(2) 0.46817(13) 0.0270(6) Uani 1 1 d . . . . .
H3B H -0.0361 0.6779 0.5053 0.032 Uiso 1 1 calc DR U . . .
C1 C -0.1487(3) 0.46106(19) 0.39035(13) 0.0248(5) Uani 1 1 d . . . . .
C4 C 0.0900(3) 0.6196(2) 0.43515(13) 0.0264(6) Uani 1 1 d . . . . .
H4 H 0.1692 0.6726 0.4503 0.032 Uiso 1 1 calc R U . . .
C7 C -0.3048(3) 0.2375(2) 0.38055(14) 0.0311(6) Uani 1 1 d . . . . .
H7A H -0.2366 0.2398 0.4211 0.047 Uiso 1 1 calc R U . . .
H7B H -0.2625 0.1971 0.3447 0.047 Uiso 1 1 calc R U . . .
H7C H -0.4027 0.2048 0.3799 0.047 Uiso 1 1 calc R U . . .
C2 C -0.1529(3) 0.54625(19) 0.44575(13) 0.0243(5) Uani 1 1 d . . . . .
C34 C 0.4368(3) -0.1384(2) 0.11860(15) 0.0355(7) Uani 1 1 d . . . . .
H34A H 0.5381 -0.1251 0.1453 0.053 Uiso 1 1 calc R U . . .
H34B H 0.4432 -0.1459 0.0738 0.053 Uiso 1 1 calc R U . . .
H34C H 0.3901 -0.2025 0.1225 0.053 Uiso 1 1 calc R U . . .
B1 B -0.3010(4) 0.5360(2) 0.47351(16) 0.0275(6) Uani 1 1 d . . . . .
C8 C -0.4611(4) 0.3734(2) 0.29541(14) 0.0371(7) Uani 1 1 d . . . . .
H8A H -0.4721 0.4450 0.2924 0.056 Uiso 1 1 calc R U . . .
H8B H -0.5596 0.3415 0.2946 0.056 Uiso 1 1 calc R U . . .
H8C H -0.4200 0.3335 0.2591 0.056 Uiso 1 1 calc R U . . .
C9 C 0.3201(3) 0.6101(2) 0.35988(17) 0.0369(7) Uani 1 1 d . . . . .
H9A H 0.3913 0.5930 0.3310 0.055 Uiso 1 1 calc R U . . .
H9B H 0.3734 0.6200 0.4042 0.055 Uiso 1 1 calc R U . . .
H9C H 0.2733 0.6742 0.3555 0.055 Uiso 1 1 calc R U . . .
C36 C -0.1821(3) 0.2495(2) 0.12233(14) 0.0294(6) Uani 1 1 d . . . . .
H36A H -0.1517 0.2533 0.0826 0.044 Uiso 1 1 calc R U . . .
H36B H -0.1051 0.2867 0.1591 0.044 Uiso 1 1 calc R U . . .
H36C H -0.2781 0.2815 0.1249 0.044 Uiso 1 1 calc R U . . .
Cl2 Cl 0.48264(9) 0.95898(5) 0.29097(4) 0.03815(18) Uani 1 1 d . . . . .
Si2 Si 0.17527(9) 1.01123(5) 0.37185(4) 0.02729(17) Uani 1 1 d . . . . .
O7 O 0.7108(2) 0.84117(15) 0.35130(10) 0.0333(4) Uani 1 1 d . . . . .
O8 O 0.1043(2) 0.99778(14) 0.43692(9) 0.0291(4) Uani 1 1 d . . . . .
O9 O 0.1580(2) 0.91803(16) 0.52672(10) 0.0328(4) Uani 1 1 d D . . . .
C22 C 0.5944(3) 0.85987(19) 0.38426(14) 0.0286(6) Uani 1 1 d . . . . .
C24 C 0.4626(3) 0.8482(2) 0.47082(13) 0.0270(6) Uani 1 1 d . . . . .
H24 H 0.4591 0.8253 0.5079 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3439(3) 0.90507(19) 0.44758(13) 0.0264(6) Uani 1 1 d . . . . .
C20 C 0.3524(3) 0.94007(19) 0.39109(13) 0.0275(6) Uani 1 1 d . . . . .
C23 C 0.5863(3) 0.8249(2) 0.43977(14) 0.0286(6) Uani 1 1 d . . . . .
H23 H 0.6639 0.7861 0.4558 0.034 Uiso 1 1 calc R U . . .
C21 C 0.4751(3) 0.9171(2) 0.36092(13) 0.0281(6) Uani 1 1 d . . . . .
B3 B 0.1970(4) 0.9407(2) 0.47446(16) 0.0282(6) Uani 1 1 d . . . . .
C25 C 0.8287(3) 0.7786(2) 0.37393(15) 0.0355(7) Uani 1 1 d . . . . .
H25A H 0.9044 0.7705 0.3469 0.053 Uiso 1 1 calc R U . . .
H25B H 0.7847 0.7100 0.3717 0.053 Uiso 1 1 calc R U . . .
H25C H 0.8763 0.8133 0.4184 0.053 Uiso 1 1 calc R U . . .
C26 C 0.2051(4) 1.1531(2) 0.37721(15) 0.0350(7) Uani 1 1 d . . . . .
H26A H 0.2742 1.1874 0.4174 0.052 Uiso 1 1 calc R U . . .
H26B H 0.1086 1.1853 0.3761 0.052 Uiso 1 1 calc R U . . .
H26C H 0.2480 1.1607 0.3409 0.052 Uiso 1 1 calc R U . . .
C27 C 0.0426(4) 0.9407(2) 0.29511(14) 0.0379(7) Uani 1 1 d . . . . .
H27A H 0.0293 0.8671 0.2938 0.057 Uiso 1 1 calc R U . . .
H27B H 0.0846 0.9468 0.2583 0.057 Uiso 1 1 calc R U . . .
H27C H -0.0550 0.9715 0.2935 0.057 Uiso 1 1 calc R U . . .
Cl3 Cl 0.56197(8) 0.64128(5) 0.22665(4) 0.03512(17) Uani 1 1 d . . . . .
Si3 Si 0.85042(8) 0.62058(5) 0.13497(4) 0.02480(16) Uani 1 1 d . . . . .
O4 O 0.3257(2) 0.47138(15) 0.17328(10) 0.0333(4) Uani 1 1 d . . . . .
O6 O 0.8236(2) 0.40336(15) -0.02788(10) 0.0327(4) Uani 1 1 d D . . . .
O5 O 0.9050(2) 0.55350(14) 0.06553(9) 0.0280(4) Uani 1 1 d . . . . .
C11 C 0.6665(3) 0.53872(19) 0.11879(13) 0.0243(5) Uani 1 1 d . . . . .
C10 C 0.6571(3) 0.4598(2) 0.05871(13) 0.0263(6) Uani 1 1 d . . . . .
C12 C 0.5516(3) 0.5415(2) 0.15402(14) 0.0271(6) Uani 1 1 d . . . . .
C13 C 0.4285(3) 0.4646(2) 0.13360(14) 0.0281(6) Uani 1 1 d . . . . .
C15 C 0.5323(3) 0.3858(2) 0.03756(14) 0.0282(6) Uani 1 1 d . . . . .
H15 H 0.5240 0.3344 -0.0020 0.034 Uiso 1 1 calc R U . . .
C14 C 0.4198(3) 0.3870(2) 0.07437(15) 0.0304(6) Uani 1 1 d . . . . .
H14 H 0.3381 0.3359 0.0596 0.036 Uiso 1 1 calc R U . . .
C17 C 0.8281(3) 0.7610(2) 0.13592(14) 0.0303(6) Uani 1 1 d . . . . .
H17A H 0.7553 0.7651 0.0979 0.045 Uiso 1 1 calc R U . . .
H17B H 0.9253 0.7937 0.1358 0.045 Uiso 1 1 calc R U . . .
H17C H 0.7922 0.7971 0.1746 0.045 Uiso 1 1 calc R U . . .
B2 B 0.8006(4) 0.4696(2) 0.02810(16) 0.0267(6) Uani 1 1 d . . . . .
C18A C 0.2134(4) 0.3845(2) 0.15817(17) 0.0410(7) Uani 1 1 d . . . . .
H18A H 0.1478 0.3982 0.1896 0.062 Uiso 1 1 calc R U . . .
H18B H 0.2640 0.3206 0.1596 0.062 Uiso 1 1 calc R U . . .
H18C H 0.1531 0.3765 0.1152 0.062 Uiso 1 1 calc R U . . .
C16 C 0.9899(3) 0.6076(2) 0.20751(15) 0.0365(7) Uani 1 1 d . . . . .
H16A H 0.9988 0.5339 0.2057 0.055 Uiso 1 1 calc R U . . .
H16B H 0.9550 0.6430 0.2466 0.055 Uiso 1 1 calc R U . . .
H16C H 1.0883 0.6393 0.2078 0.055 Uiso 1 1 calc R U . . .
H9 H 0.079(3) 0.941(3) 0.5362(18) 0.055 Uiso 1 1 d D U . . .
H3 H -0.403(4) 0.592(3) 0.535(2) 0.055 Uiso 1 1 d . U . . .
H6 H 0.899(3) 0.420(3) -0.0411(18) 0.055 Uiso 1 1 d D U . . .
H12 H -0.460(2) -0.098(3) -0.0448(17) 0.055 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6 -1 -1 0.0598 6.0223 -0.9755 -0.5981 -0.2241 -0.0002 1.0328
0 8 -3 0.0331 -0.0100 7.9992 -2.9853 0.9357 -0.0302 0.1142
0 1 -13 0.0214 -0.0451 1.0167 -13.4614 0.0676 -0.9788 -0.1328
-5 5 -1 0.0614 -5.0233 4.9790 -0.9110 0.6746 -0.0047 -0.7996
-6 -2 5 0.0534 -6.0072 -2.0285 5.0831 -0.1141 0.2623 -1.0378
0 -4 13 0.0312 0.0434 -4.0144 12.9604 -0.4246 0.8694 0.0717
0 0 13 0.0235 0.0451 -0.0173 13.4622 0.0508 1.0029 0.1512
1 -3 -11 0.0183 0.9656 -2.9796 -11.4866 -0.4157 -0.9164 -0.0081
0 -8 -1 0.0350 -0.0034 -7.9941 -1.0035 -0.9507 -0.2670 -0.1590
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
O11 Si4 C36 109.44(11) . . ?
O11 Si4 C35 109.04(12) . . ?
C36 Si4 C35 111.86(13) . . ?
O11 Si4 C29 94.91(10) . . ?
C36 Si4 C29 117.13(12) . . ?
C35 Si4 C29 112.91(12) . . ?
O2 Si1 C7 109.68(11) . . ?
O2 Si1 C8 110.18(12) . . ?
C7 Si1 C8 110.95(14) . . ?
O2 Si1 C1 94.48(11) . . ?
C7 Si1 C1 116.08(12) . . ?
C8 Si1 C1 114.19(13) . . ?
C31 O10 C34 116.6(2) . . ?
B4 O11 Si4 113.11(17) . . ?
B4 O12 H12 119(3) . . ?
B1 O2 Si1 113.41(17) . . ?
C5 O1 C9 117.6(2) . . ?
B1 O3 H3 114(3) . . ?
C30 C29 C28 119.6(2) . . ?
C30 C29 Si4 132.8(2) . . ?
C28 C29 Si4 107.47(19) . . ?
O1 C5 C6 116.6(2) . . ?
O1 C5 C4 125.1(2) . . ?
C6 C5 C4 118.3(2) . . ?
O10 C31 C32 124.8(2) . . ?
O10 C31 C30 116.5(2) . . ?
C32 C31 C30 118.7(2) . . ?
C29 C30 C31 121.2(2) . . ?
C29 C30 Cl4 119.69(19) . . ?
C31 C30 Cl4 119.1(2) . . ?
C33 C28 C29 119.1(2) . . ?
C33 C28 B4 129.1(2) . . ?
C29 C28 B4 111.8(2) . . ?
C32 C33 C28 120.5(2) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?
O12 B4 O11 122.9(3) . . ?
O12 B4 C28 124.6(2) . . ?
O11 B4 C28 112.5(2) . . ?
C31 C32 C33 120.9(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
Si4 C35 H35A 109.5 . . ?
Si4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C1 C6 C5 121.9(2) . . ?
C1 C6 Cl1 119.8(2) . . ?
C5 C6 Cl1 118.3(2) . . ?
C2 C3 C4 120.6(2) . . ?
C2 C3 H3B 119.7 . . ?
C4 C3 H3B 119.7 . . ?
C6 C1 C2 119.6(2) . . ?
C6 C1 Si1 132.4(2) . . ?
C2 C1 Si1 107.96(19) . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 B1 128.9(2) . . ?
C1 C2 B1 111.4(2) . . ?
O10 C34 H34A 109.5 . . ?
O10 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O10 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 B1 O2 123.3(3) . . ?
O3 B1 C2 124.0(3) . . ?
O2 B1 C2 112.8(2) . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C36 H36A 109.5 . . ?
Si4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O8 Si2 C26 109.54(12) . . ?
O8 Si2 C27 109.72(13) . . ?
C26 Si2 C27 111.49(13) . . ?
O8 Si2 C20 94.66(11) . . ?
C26 Si2 C20 116.21(13) . . ?
C27 Si2 C20 113.82(13) . . ?
C22 O7 C25 117.0(2) . . ?
B3 O8 Si2 113.16(18) . . ?
B3 O9 H9 116(3) . . ?
O7 C22 C21 117.5(2) . . ?
O7 C22 C23 124.0(3) . . ?
C21 C22 C23 118.5(3) . . ?
C23 C24 C19 121.3(3) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C24 C19 C20 118.3(3) . . ?
C24 C19 B3 130.1(3) . . ?
C20 C19 B3 111.6(2) . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 Si2 132.3(2) . . ?
C19 C20 Si2 107.7(2) . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C20 C21 C22 121.7(3) . . ?
C20 C21 Cl2 119.4(2) . . ?
C22 C21 Cl2 118.8(2) . . ?
O9 B3 O8 122.4(3) . . ?
O9 B3 C19 124.7(3) . . ?
O8 B3 C19 112.8(2) . . ?
O7 C25 H25A 109.5 . . ?
O7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O5 Si3 C17 110.47(11) . . ?
O5 Si3 C16 110.29(12) . . ?
C17 Si3 C16 111.42(14) . . ?
O5 Si3 C11 94.86(11) . . ?
C17 Si3 C11 114.79(12) . . ?
C16 Si3 C11 113.83(13) . . ?
C13 O4 C18A 117.1(2) . . ?
B2 O6 H6 115(3) . . ?
B2 O5 Si3 113.01(17) . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 Si3 132.3(2) . . ?
C10 C11 Si3 107.83(19) . . ?
C15 C10 C11 118.5(2) . . ?
C15 C10 B2 130.1(3) . . ?
C11 C10 B2 111.3(2) . . ?
C11 C12 C13 121.4(2) . . ?
C11 C12 Cl3 119.3(2) . . ?
C13 C12 Cl3 119.2(2) . . ?
O4 C13 C14 124.7(3) . . ?
O4 C13 C12 116.8(2) . . ?
C14 C13 C12 118.4(2) . . ?
C14 C15 C10 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 B2 O5 123.1(2) . . ?
O6 B2 C10 123.9(3) . . ?
O5 B2 C10 113.0(2) . . ?
O4 C18A H18A 109.5 . . ?
O4 C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
O4 C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
Cl4 C30 1.746(3) . ?
Cl1 C6 1.744(3) . ?
Si4 O11 1.6896(19) . ?
Si4 C36 1.846(3) . ?
Si4 C35 1.847(3) . ?
Si4 C29 1.872(3) . ?
Si1 O2 1.6879(19) . ?
Si1 C7 1.846(3) . ?
Si1 C8 1.850(3) . ?
Si1 C1 1.876(3) . ?
O10 C31 1.362(3) . ?
O10 C34 1.430(3) . ?
O11 B4 1.399(3) . ?
O12 B4 1.340(4) . ?
O12 H12 0.828(18) . ?
O2 B1 1.397(4) . ?
O1 C5 1.355(3) . ?
O1 C9 1.429(3) . ?
O3 B1 1.343(4) . ?
O3 H3 0.71(4) . ?
C29 C30 1.379(4) . ?
C29 C28 1.415(4) . ?
C5 C6 1.399(4) . ?
C5 C4 1.402(4) . ?
C31 C32 1.385(4) . ?
C31 C30 1.406(3) . ?
C28 C33 1.392(3) . ?
C28 B4 1.565(4) . ?
C33 C32 1.387(4) . ?
C33 H33 0.9300 . ?
C32 H32 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C6 C1 1.376(4) . ?
C3 C2 1.368(4) . ?
C3 C4 1.423(4) . ?
C3 H3B 0.9300 . ?
C1 C2 1.414(3) . ?
C4 H4 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C2 B1 1.564(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
Cl2 C21 1.747(3) . ?
Si2 O8 1.692(2) . ?
Si2 C26 1.841(3) . ?
Si2 C27 1.853(3) . ?
Si2 C20 1.875(3) . ?
O7 C22 1.353(3) . ?
O7 C25 1.431(3) . ?
O8 B3 1.405(3) . ?
O9 B3 1.341(4) . ?
O9 H9 0.811(18) . ?
C22 C21 1.399(4) . ?
C22 C23 1.403(4) . ?
C24 C23 1.390(4) . ?
C24 C19 1.391(4) . ?
C24 H24 0.9300 . ?
C19 C20 1.424(4) . ?
C19 B3 1.557(4) . ?
C20 C21 1.371(4) . ?
C23 H23 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
Cl3 C12 1.747(3) . ?
Si3 O5 1.6900(19) . ?
Si3 C17 1.844(3) . ?
Si3 C16 1.854(3) . ?
Si3 C11 1.867(3) . ?
O4 C13 1.354(3) . ?
O4 C18A 1.431(3) . ?
O6 B2 1.345(4) . ?
O6 H6 0.822(18) . ?
O5 B2 1.396(4) . ?
C11 C12 1.379(4) . ?
C11 C10 1.420(4) . ?
C10 C15 1.388(4) . ?
C10 B2 1.561(4) . ?
C12 C13 1.401(4) . ?
C13 C14 1.400(4) . ?
C15 C14 1.388(4) . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
