#------------------------------------------------------------------------------ #$Date: 2021-07-22 08:06:33 +0300 (Thu, 22 Jul 2021) $ #$Revision: 267692 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/32/7243254.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_7243254 loop_ _publ_author_name 'Pacholak, P.' 'Krajewska, J.' 'Wi\'nska, P.' 'Dunikowska, J.' 'Gogowska, U.' 'Mierzejewska, J.' 'Durka, K.' 'Wo\'zniak, K.' 'Laudy, A. E.' 'Luli\'nski, 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 'C15 H14 B Cl O4 Si' _chemical_formula_sum 'C15 H14 B Cl O4 Si' _chemical_formula_weight 332.61 _chemical_name_systematic ; 7-Chloro-6-benzoyloxy-1,1-dimethyl-3-hydroxybenzo-1,2,3-siloxaborole ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2013 _audit_update_record ; 2021-03-05 deposited with the CCDC. 2021-07-09 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.7050(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.13410(10) _cell_length_b 12.5199(2) _cell_length_c 12.6193(2) _cell_measurement_reflns_used 9109 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 76.3710 _cell_measurement_theta_min 3.5580 _cell_volume 1600.40(4) _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 air _diffrn_ambient_temperature 100(2) _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 0.989 _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 0.0259 _diffrn_reflns_av_unetI/netI 0.0198 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 13335 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 76.983 _diffrn_reflns_theta_min 4.365 _diffrn_source 'sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 2.956 _exptl_absorpt_correction_T_max 0.981 _exptl_absorpt_correction_T_min 0.968 _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 1.380 _exptl_crystal_description block _exptl_crystal_F_000 688 _exptl_crystal_size_max 0.1712 _exptl_crystal_size_mid 0.1459 _exptl_crystal_size_min 0.0932 _refine_diff_density_max 0.354 _refine_diff_density_min -0.282 _refine_diff_density_rms 0.050 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.975 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 202 _refine_ls_number_reflns 3342 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 0.975 _refine_ls_R_factor_all 0.0320 _refine_ls_R_factor_gt 0.0290 _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/[\s^2^(Fo^2^)+(0.0484P)^2^+0.8419P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0790 _refine_ls_wR_factor_ref 0.0820 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3073 _reflns_number_total 3342 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1ra04127d2.cif _cod_data_source_block 2_CCDC3 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7243254 _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 _shelx_res_file ; TITL 2 in P2(1)/c CELL 1.54178 10.1341 12.5199 12.6193 90.000 91.705 90.000 ZERR 4.00 0.0001 0.0002 0.0002 0.000 0.001 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H B O SI CL UNIT 60 56 4 16 4 4 MERG 2 FMAP 2 PLAN 20 DFIX 0.84 0.01 O4 H4 ACTA BOND $H L.S. 14 TEMP -173.00 WGHT 0.048400 0.841900 FVAR 0.18777 MOLE 1 C1 1 0.188188 0.081406 -0.044624 11.00000 0.01536 0.01509 = 0.01477 0.00265 0.00193 0.00330 C2 1 0.145922 0.184335 -0.024088 11.00000 0.01724 0.01425 = 0.01294 0.00054 0.00196 0.00143 C3 1 0.025413 0.220599 -0.070074 11.00000 0.01737 0.01416 = 0.01607 0.00164 0.00240 0.00235 C4 1 -0.051382 0.151811 -0.133560 11.00000 0.01661 0.01679 = 0.02282 0.00106 -0.00109 0.00216 AFIX 43 H4A 2 -0.134299 0.175038 -0.162115 11.00000 -1.20000 AFIX 0 C5 1 -0.006479 0.049491 -0.154904 11.00000 0.01799 0.01609 = 0.02212 -0.00185 0.00045 -0.00180 AFIX 43 H5 2 -0.058138 0.003004 -0.198807 11.00000 -1.20000 AFIX 0 C6 1 0.114225 0.015078 -0.111953 11.00000 0.01948 0.01077 = 0.01785 0.00017 0.00494 0.00167 C7 1 0.223413 0.262761 0.200483 11.00000 0.03366 0.02369 = 0.01590 -0.00205 -0.00028 0.00478 AFIX 33 H7A 2 0.137836 0.233421 0.219999 11.00000 -1.50000 H7B 2 0.241595 0.327901 0.241430 11.00000 -1.50000 H7C 2 0.292851 0.210043 0.215873 11.00000 -1.50000 AFIX 0 C8 1 0.377970 0.345829 0.010092 11.00000 0.02070 0.02172 = 0.02946 0.00170 -0.00016 0.00019 AFIX 33 H8A 2 0.369568 0.359966 -0.066192 11.00000 -1.50000 H8B 2 0.447377 0.292600 0.023499 11.00000 -1.50000 H8C 2 0.400997 0.412130 0.047553 11.00000 -1.50000 AFIX 0 C9 1 0.262109 -0.098727 -0.196494 11.00000 0.01656 0.01778 = 0.01808 -0.00477 0.00137 -0.00096 C10 1 0.304437 -0.211811 -0.202182 11.00000 0.01487 0.01722 = 0.02153 -0.00536 -0.00077 0.00002 C11 1 0.259680 -0.289063 -0.132586 11.00000 0.02164 0.01962 = 0.02156 -0.00172 0.00118 0.00351 AFIX 43 H11 2 0.201152 -0.269774 -0.078362 11.00000 -1.20000 AFIX 0 C12 1 0.300606 -0.394399 -0.142422 11.00000 0.02995 0.02004 = 0.02790 0.00085 -0.00264 0.00526 AFIX 43 H12 2 0.269267 -0.447331 -0.095456 11.00000 -1.20000 AFIX 0 C13 1 0.387468 -0.422320 -0.221045 11.00000 0.02653 0.01996 = 0.03226 -0.00844 -0.00546 0.00819 AFIX 43 H13 2 0.415240 -0.494401 -0.227882 11.00000 -1.20000 AFIX 0 C14 1 0.433750 -0.344911 -0.289683 11.00000 0.01864 0.02807 = 0.03157 -0.01390 0.00160 0.00200 AFIX 43 H14 2 0.493787 -0.364114 -0.342854 11.00000 -1.20000 AFIX 0 C15 1 0.392587 -0.239934 -0.280756 11.00000 0.01885 0.02301 = 0.02579 -0.00851 0.00436 -0.00281 AFIX 43 H15 2 0.424091 -0.187166 -0.327826 11.00000 -1.20000 AFIX 0 B1 3 0.002625 0.342027 -0.043695 11.00000 0.01805 0.01543 = 0.01827 0.00028 0.00171 0.00165 O1 4 0.155176 -0.088616 -0.132641 11.00000 0.01915 0.01131 = 0.02318 -0.00146 0.00607 0.00104 O2 4 0.311766 -0.024706 -0.240119 11.00000 0.02524 0.01708 = 0.02644 -0.00231 0.00766 -0.00458 O3 4 0.099371 0.383742 0.025442 11.00000 0.01912 0.01400 = 0.02154 -0.00192 -0.00170 0.00413 O4 4 -0.097210 0.400342 -0.085815 11.00000 0.02216 0.01495 = 0.02967 -0.00246 -0.00472 0.00535 H4 2 -0.096885 0.464481 -0.069211 11.00000 -1.50000 SI2 5 0.219573 0.294540 0.058002 11.00000 0.01705 0.01348 = 0.01456 -0.00119 -0.00060 0.00285 CL1 6 0.334893 0.034558 0.013616 11.00000 0.02052 0.01895 = 0.02088 -0.00016 -0.00320 0.00771 HKLF 4 REM 2 in P2(1)/c REM R1 = 0.0290 for 3073 Fo > 4sig(Fo) and 0.0320 for all 3342 data REM 202 parameters refined using 1 restraints END WGHT 0.0438 0.7176 REM Highest difference peak 0.354, deepest hole -0.282, 1-sigma level 0.050 Q1 1 0.1945 0.2337 0.0028 11.00000 0.05 0.35 Q2 1 0.0072 0.2800 -0.0551 11.00000 0.05 0.35 Q3 1 0.0895 0.1968 -0.0431 11.00000 0.05 0.33 Q4 1 0.1435 0.3414 0.0486 11.00000 0.05 0.32 Q5 1 0.1373 0.0442 -0.0656 11.00000 0.05 0.32 Q6 1 0.1754 0.1346 -0.0369 11.00000 0.05 0.31 Q7 1 0.2196 0.2836 0.1396 11.00000 0.05 0.31 Q8 1 0.3023 0.3282 0.0275 11.00000 0.05 0.29 Q9 1 0.3413 -0.2258 -0.2389 11.00000 0.05 0.28 Q10 1 0.2828 -0.1588 -0.2019 11.00000 0.05 0.27 Q11 1 0.2590 -0.2512 -0.1778 11.00000 0.05 0.25 Q12 1 -0.0345 0.0981 -0.1375 11.00000 0.05 0.25 Q13 1 0.3931 -0.3811 -0.2647 11.00000 0.05 0.24 Q14 1 0.0846 0.3784 0.0002 11.00000 0.05 0.23 Q15 1 0.2392 0.0616 -0.0201 11.00000 0.05 0.22 Q16 1 0.0612 0.0376 -0.1361 11.00000 0.05 0.22 Q17 1 0.3944 -0.3038 -0.3102 11.00000 0.05 0.21 Q18 1 0.0013 0.1927 -0.1103 11.00000 0.05 0.21 Q19 1 0.2848 -0.3362 -0.1375 11.00000 0.05 0.19 Q20 1 0.1366 -0.0402 -0.1233 11.00000 0.05 0.18 ; _shelx_res_checksum 74589 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 C1 C 0.18819(12) 0.08141(11) -0.04462(10) 0.0150(3) Uani 1 1 d . . . . . C2 C 0.14592(13) 0.18433(11) -0.02409(10) 0.0148(3) Uani 1 1 d . . . . . C3 C 0.02541(13) 0.22060(11) -0.07007(10) 0.0158(3) Uani 1 1 d . . . . . C4 C -0.05138(13) 0.15181(11) -0.13356(11) 0.0188(3) Uani 1 1 d . . . . . H4A H -0.1343 0.1750 -0.1621 0.023 Uiso 1 1 calc R U . . . C5 C -0.00648(13) 0.04949(11) -0.15490(11) 0.0187(3) Uani 1 1 d . . . . . H5 H -0.0581 0.0030 -0.1988 0.022 Uiso 1 1 calc R U . . . C6 C 0.11423(13) 0.01508(11) -0.11195(11) 0.0159(3) Uani 1 1 d . . . . . C7 C 0.22341(16) 0.26276(13) 0.20048(11) 0.0244(3) Uani 1 1 d . . . . . H7A H 0.1378 0.2334 0.2200 0.037 Uiso 1 1 calc R U . . . H7B H 0.2416 0.3279 0.2414 0.037 Uiso 1 1 calc R U . . . H7C H 0.2929 0.2100 0.2159 0.037 Uiso 1 1 calc R U . . . C8 C 0.37797(14) 0.34583(12) 0.01009(12) 0.0240(3) Uani 1 1 d . . . . . H8A H 0.3696 0.3600 -0.0662 0.036 Uiso 1 1 calc R U . . . H8B H 0.4474 0.2926 0.0235 0.036 Uiso 1 1 calc R U . . . H8C H 0.4010 0.4121 0.0476 0.036 Uiso 1 1 calc R U . . . C9 C 0.26211(13) -0.09873(11) -0.19649(11) 0.0175(3) Uani 1 1 d . . . . . C10 C 0.30444(13) -0.21181(11) -0.20218(11) 0.0179(3) Uani 1 1 d . . . . . C11 C 0.25968(14) -0.28906(12) -0.13259(11) 0.0209(3) Uani 1 1 d . . . . . H11 H 0.2012 -0.2698 -0.0784 0.025 Uiso 1 1 calc R U . . . C12 C 0.30061(16) -0.39440(13) -0.14242(13) 0.0260(3) Uani 1 1 d . . . . . H12 H 0.2693 -0.4473 -0.0955 0.031 Uiso 1 1 calc R U . . . C13 C 0.38747(15) -0.42232(12) -0.22105(13) 0.0264(3) Uani 1 1 d . . . . . H13 H 0.4152 -0.4944 -0.2279 0.032 Uiso 1 1 calc R U . . . C14 C 0.43375(14) -0.34491(13) -0.28968(13) 0.0261(3) Uani 1 1 d . . . . . H14 H 0.4938 -0.3641 -0.3429 0.031 Uiso 1 1 calc R U . . . C15 C 0.39259(14) -0.23993(12) -0.28076(12) 0.0225(3) Uani 1 1 d . . . . . H15 H 0.4241 -0.1872 -0.3278 0.027 Uiso 1 1 calc R U . . . B1 B 0.00263(15) 0.34203(13) -0.04369(12) 0.0172(3) Uani 1 1 d . . . . . O1 O 0.15518(9) -0.08862(7) -0.13264(8) 0.0178(2) Uani 1 1 d . . . . . O2 O 0.31177(10) -0.02471(8) -0.24012(8) 0.0228(2) Uani 1 1 d . . . . . O3 O 0.09937(9) 0.38374(8) 0.02544(8) 0.0183(2) Uani 1 1 d . . . . . O4 O -0.09721(10) 0.40034(8) -0.08582(9) 0.0224(2) Uani 1 1 d D . . . . H4 H -0.097(2) 0.4645(8) -0.0692(16) 0.034 Uiso 1 1 d D U . . . Si2 Si 0.21957(3) 0.29454(3) 0.05800(3) 0.01505(10) Uani 1 1 d . . . . . Cl1 Cl 0.33489(3) 0.03456(3) 0.01362(3) 0.02019(10) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0154(6) 0.0151(6) 0.0148(6) 0.0026(5) 0.0019(5) 0.0033(5) C2 0.0172(6) 0.0142(6) 0.0129(6) 0.0005(5) 0.0020(5) 0.0014(5) C3 0.0174(6) 0.0142(6) 0.0161(6) 0.0016(5) 0.0024(5) 0.0023(5) C4 0.0166(6) 0.0168(7) 0.0228(7) 0.0011(5) -0.0011(5) 0.0022(5) C5 0.0180(6) 0.0161(7) 0.0221(7) -0.0018(5) 0.0004(5) -0.0018(5) C6 0.0195(6) 0.0108(6) 0.0179(6) 0.0002(5) 0.0049(5) 0.0017(5) C7 0.0337(8) 0.0237(8) 0.0159(7) -0.0020(6) -0.0003(6) 0.0048(6) C8 0.0207(7) 0.0217(7) 0.0295(8) 0.0017(6) -0.0002(5) 0.0002(6) C9 0.0166(6) 0.0178(7) 0.0181(6) -0.0048(5) 0.0014(5) -0.0010(5) C10 0.0149(6) 0.0172(7) 0.0215(7) -0.0054(5) -0.0008(5) 0.0000(5) C11 0.0216(7) 0.0196(7) 0.0216(7) -0.0017(5) 0.0012(5) 0.0035(5) C12 0.0300(8) 0.0200(7) 0.0279(8) 0.0009(6) -0.0026(6) 0.0053(6) C13 0.0265(7) 0.0200(7) 0.0323(8) -0.0084(6) -0.0055(6) 0.0082(6) C14 0.0186(6) 0.0281(8) 0.0316(8) -0.0139(6) 0.0016(6) 0.0020(6) C15 0.0188(6) 0.0230(7) 0.0258(7) -0.0085(6) 0.0044(5) -0.0028(6) B1 0.0180(7) 0.0154(7) 0.0183(7) 0.0003(6) 0.0017(5) 0.0017(6) O1 0.0191(5) 0.0113(5) 0.0232(5) -0.0015(4) 0.0061(4) 0.0010(4) O2 0.0252(5) 0.0171(5) 0.0264(5) -0.0023(4) 0.0077(4) -0.0046(4) O3 0.0191(5) 0.0140(5) 0.0215(5) -0.0019(4) -0.0017(4) 0.0041(4) O4 0.0222(5) 0.0149(5) 0.0297(6) -0.0025(4) -0.0047(4) 0.0054(4) Si2 0.01705(18) 0.01348(18) 0.01456(18) -0.00119(13) -0.00060(13) 0.00285(13) Cl1 0.02052(16) 0.01895(17) 0.02088(17) -0.00016(12) -0.00320(12) 0.00771(12) 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 1 -2 8 0.0858 0.9799 -1.9915 7.8103 -0.1099 -0.4565 0.8829 2 8 -1 0.0624 1.5867 7.8736 -0.5315 0.2268 0.9470 0.2275 -1 1 -8 0.0560 -1.2340 0.9165 -7.9458 0.0804 0.3331 -0.9395 -2 -8 -2 0.0793 -1.9219 -7.5735 -1.6874 -0.2031 -0.8487 -0.4883 3 1 7 0.0817 2.6238 0.9350 7.3524 0.1360 -0.1050 0.9851 -5 5 0 0.0399 -5.4104 4.5682 -0.4866 -0.7816 0.5993 -0.1733 -2 -1 -8 0.0378 -2.1566 -1.4231 -7.5221 -0.0613 0.0477 -0.9970 -2 -2 -8 0.0377 -1.7126 -1.8581 -7.6180 0.0075 -0.0050 -1.0000 5 -5 0 0.0443 5.2594 -4.8688 -0.4939 0.7928 -0.6078 0.0460 -5 -5 0 0.0588 -4.9998 -4.9952 0.0019 -0.7125 -0.5633 -0.3624 5 5 -1 0.0640 4.9994 4.9959 -1.0023 0.7454 0.5904 0.2479 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 C2 C1 C6 120.38(12) . . ? C2 C1 Cl1 119.97(10) . . ? C6 C1 Cl1 119.65(10) . . ? C1 C2 C3 119.41(12) . . ? C1 C2 Si2 132.11(10) . . ? C3 C2 Si2 108.48(10) . . ? C4 C3 C2 119.86(12) . . ? C4 C3 B1 129.32(12) . . ? C2 C3 B1 110.74(12) . . ? C5 C4 C3 119.98(12) . . ? C5 C4 H4A 120.0 . . ? C3 C4 H4A 120.0 . . ? C4 C5 C6 119.97(13) . . ? C4 C5 H5 120.0 . . ? C6 C5 H5 120.0 . . ? C5 C6 O1 118.68(12) . . ? C5 C6 C1 120.30(12) . . ? O1 C6 C1 120.91(12) . . ? Si2 C7 H7A 109.5 . . ? Si2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? Si2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? Si2 C8 H8A 109.5 . . ? Si2 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? Si2 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? O2 C9 O1 123.21(13) . . ? O2 C9 C10 126.26(13) . . ? O1 C9 C10 110.52(11) . . ? C11 C10 C15 119.96(13) . . ? C11 C10 C9 122.23(12) . . ? C15 C10 C9 117.81(13) . . ? C12 C11 C10 119.98(14) . . ? C12 C11 H11 120.0 . . ? C10 C11 H11 120.0 . . ? C11 C12 C13 119.96(15) . . ? C11 C12 H12 120.0 . . ? C13 C12 H12 120.0 . . ? C12 C13 C14 120.11(14) . . ? C12 C13 H13 119.9 . . ? C14 C13 H13 119.9 . . ? C15 C14 C13 120.19(14) . . ? C15 C14 H14 119.9 . . ? C13 C14 H14 119.9 . . ? C14 C15 C10 119.79(14) . . ? C14 C15 H15 120.1 . . ? C10 C15 H15 120.1 . . ? O4 B1 O3 123.43(13) . . ? O4 B1 C3 123.65(13) . . ? O3 B1 C3 112.90(12) . . ? C9 O1 C6 116.16(10) . . ? B1 O3 Si2 113.08(9) . . ? B1 O4 H4 115.4(14) . . ? O3 Si2 C7 111.93(6) . . ? O3 Si2 C8 108.48(6) . . ? C7 Si2 C8 113.67(7) . . ? O3 Si2 C2 94.58(5) . . ? C7 Si2 C2 112.25(7) . . ? C8 Si2 C2 114.34(6) . . ? 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 C1 C2 1.3849(18) . ? C1 C6 1.3912(19) . ? C1 Cl1 1.7405(13) . ? C2 C3 1.4115(18) . ? C2 Si2 1.8676(14) . ? C3 C4 1.3972(19) . ? C3 B1 1.575(2) . ? C4 C5 1.3885(19) . ? C4 H4A 0.9500 . ? C5 C6 1.3915(19) . ? C5 H5 0.9500 . ? C6 O1 1.3901(16) . ? C7 Si2 1.8408(15) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 Si2 1.8472(15) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 O2 1.1965(17) . ? C9 O1 1.3754(16) . ? C9 C10 1.4817(19) . ? C10 C11 1.391(2) . ? C10 C15 1.3992(19) . ? C11 C12 1.389(2) . ? C11 H11 0.9500 . ? C12 C13 1.390(2) . ? C12 H12 0.9500 . ? C13 C14 1.391(2) . ? C13 H13 0.9500 . ? C14 C15 1.385(2) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? B1 O4 1.3443(18) . ? B1 O3 1.3944(18) . ? O3 Si2 1.6942(10) . ? O4 H4 0.830(9) . ?