# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2068345'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Durka'
;Warsaw University of Technology, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2021-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 6-(tert-butyldimethylsilyloxy)-7-chloro-1,1-dimethyl-3-hydroxybenzo-1,2,3-siloxaborole 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H24 B Cl O3 Si2'
_chemical_formula_sum            'C14 H24 B Cl O3 Si2'
_chemical_formula_weight         342.77

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'
O O 0.0492 0.0322 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.7496(3)
_cell_length_b                   21.2931(4)
_cell_length_c                   11.3262(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.315(6)
_cell_angle_gamma                90
_cell_volume                     1857.63(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6877
_cell_measurement_theta_min      4.1360
_cell_measurement_theta_max      71.1880

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             728
_exptl_absorpt_coefficient_mu    3.102
_exptl_crystal_size_max          0.1050
_exptl_crystal_size_mid          0.0775
_exptl_crystal_size_min          0.0719
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
0 8 -6 0.0531 0.0039 8.0080 -6.0002 0.9763 -0.1427 0.1897
5 3 -6 0.0370 5.0053 3.0291 -5.9851 -0.0118 0.2105 0.9970
1 -8 -7 0.0363 1.0138 -7.9878 -7.0150 0.1320 -0.9524 0.2972
-1 13 0 0.0405 -1.0068 12.9967 0.0101 0.7923 0.5587 -0.0986
2 5 4 0.0301 1.9912 5.0041 4.0196 -0.4349 0.8832 0.2611
-1 -8 -5 0.0345 -0.9885 -7.9988 -5.0203 0.2348 -1.0112 -0.0854
5 3 -5 0.0342 5.0039 3.0278 -4.9836 -0.1084 0.3043 0.9723
4 7 -1 0.0348 3.9965 7.0190 -0.9774 -0.1487 0.7658 0.7281
-3 5 9 0.0441 -3.0143 4.9765 9.0065 -0.1778 0.7363 -0.6956
-1 -12 -2 0.0322 -0.9904 -12.0028 -2.0202 -0.2534 -0.9398 -0.1803
-5 -1 6 0.0329 -5.0064 -1.0289 5.9872 0.1109 -0.1057 -0.9865
2 -12 1 0.0318 2.0046 -11.9936 0.9966 -0.9874 -0.2894 0.2459
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_T_max  0.990
_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.
;

_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.2195
_diffrn_reflns_number            14025
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.152
_diffrn_reflns_theta_max         71.395
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3571
_reflns_number_gt                3013
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0394P)²+0.9561P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3571
_refine_ls_number_parameters     193
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0794
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.16952(6) 0.08425(2) 0.00035(4) 0.02096(12) Uani 1 1 d . . . . .
Si2 Si 0.50574(7) 0.19098(2) 0.18777(4) 0.01658(12) Uani 1 1 d . . . . .
Si1 Si 0.23316(6) 0.03714(2) -0.29015(4) 0.01549(12) Uani 1 1 d . . . . .
O3 O 0.50163(17) 0.11549(6) 0.14478(10) 0.0181(3) Uani 1 1 d . . . . .
O2 O 0.69402(18) 0.02139(7) -0.38808(11) 0.0234(3) Uani 1 1 d D . . . .
O1 O 0.38397(17) 0.02156(6) -0.38245(11) 0.0187(3) Uani 1 1 d . . . . .
C4 C 0.5209(2) 0.09612(8) 0.03156(15) 0.0169(4) Uani 1 1 d . . . . .
C2 C 0.3945(2) 0.05895(8) -0.16136(15) 0.0163(4) Uani 1 1 d . . . . .
C3 C 0.3765(2) 0.07917(8) -0.04661(15) 0.0159(4) Uani 1 1 d . . . . .
B1 B 0.5542(3) 0.03136(9) -0.33056(18) 0.0175(4) Uani 1 1 d . . . . .
C1 C 0.5613(2) 0.05472(8) -0.19862(15) 0.0169(4) Uani 1 1 d . . . . .
C13 C 0.3768(3) 0.26031(10) 0.3677(2) 0.0366(5) Uani 1 1 d . . . . .
H13A H 0.4920 0.2798 0.3793 0.055 Uiso 1 1 calc R U . . .
H13B H 0.3250 0.2609 0.4428 0.055 Uiso 1 1 calc R U . . .
H13C H 0.3026 0.2838 0.3074 0.055 Uiso 1 1 calc R U . . .
C8 C 0.1027(3) -0.03414(9) -0.27505(16) 0.0217(4) Uani 1 1 d . . . . .
H8A H 0.1792 -0.0688 -0.2464 0.033 Uiso 1 1 calc R U . . .
H8B H 0.0410 -0.0452 -0.3525 0.033 Uiso 1 1 calc R U . . .
H8C H 0.0184 -0.0263 -0.2183 0.033 Uiso 1 1 calc R U . . .
C10 C 0.3939(3) 0.19182(9) 0.32627(16) 0.0224(4) Uani 1 1 d . . . . .
C12 C 0.4988(3) 0.15405(10) 0.42496(17) 0.0295(5) Uani 1 1 d . . . . .
H12A H 0.6164 0.1713 0.4395 0.044 Uiso 1 1 calc R U . . .
H12B H 0.5050 0.1100 0.4005 0.044 Uiso 1 1 calc R U . . .
H12C H 0.4420 0.1566 0.4979 0.044 Uiso 1 1 calc R U . . .
C6 C 0.7062(2) 0.07135(9) -0.12057(16) 0.0192(4) Uani 1 1 d . . . . .
H6 H 0.8192 0.0686 -0.1453 0.023 Uiso 1 1 calc R U . . .
C5 C 0.6850(2) 0.09196(9) -0.00676(15) 0.0187(4) Uani 1 1 d . . . . .
H5 H 0.7840 0.1034 0.0458 0.022 Uiso 1 1 calc R U . . .
C9 C 0.7350(3) 0.21745(9) 0.21984(17) 0.0237(4) Uani 1 1 d . . . . .
H9A H 0.7908 0.2172 0.1463 0.036 Uiso 1 1 calc R U . . .
H9B H 0.7974 0.1890 0.2777 0.036 Uiso 1 1 calc R U . . .
H9C H 0.7376 0.2601 0.2524 0.036 Uiso 1 1 calc R U . . .
C11 C 0.3914(3) 0.23813(9) 0.06508(18) 0.0270(4) Uani 1 1 d . . . . .
H11A H 0.4577 0.2370 -0.0038 0.040 Uiso 1 1 calc R U . . .
H11B H 0.3808 0.2817 0.0913 0.040 Uiso 1 1 calc R U . . .
H11C H 0.2755 0.2206 0.0430 0.040 Uiso 1 1 calc R U . . .
C7 C 0.0977(3) 0.10402(9) -0.34922(17) 0.0225(4) Uani 1 1 d . . . . .
H7A H 0.1715 0.1409 -0.3560 0.034 Uiso 1 1 calc R U . . .
H7B H 0.0106 0.1134 -0.2952 0.034 Uiso 1 1 calc R U . . .
H7C H 0.0394 0.0932 -0.4277 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2119(3) 0.16271(12) 0.3020(2) 0.0374(6) Uani 1 1 d . . . . .
H14A H 0.2220 0.1190 0.2767 0.056 Uiso 1 1 calc R U . . .
H14B H 0.1435 0.1865 0.2393 0.056 Uiso 1 1 calc R U . . .
H14C H 0.1540 0.1641 0.3747 0.056 Uiso 1 1 calc R U . . .
H2 H 0.667(4) 0.0101(14) -0.4565(17) 0.056 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cl1 C3 1.7477(19) . ?
Si2 O3 1.6788(13) . ?
Si2 C11 1.858(2) . ?
Si2 C9 1.861(2) . ?
Si2 C10 1.874(2) . ?
Si1 O1 1.6846(13) . ?
Si1 C8 1.8421(19) . ?
Si1 C7 1.8500(19) . ?
Si1 C2 1.8721(18) . ?
O3 C4 1.371(2) . ?
O2 B1 1.342(3) . ?
O2 H2 0.816(17) . ?
O1 B1 1.399(2) . ?
C4 C5 1.391(3) . ?
C4 C3 1.396(3) . ?
C2 C3 1.391(2) . ?
C2 C1 1.406(3) . ?
B1 C1 1.570(2) . ?
C1 C6 1.396(3) . ?
C13 C10 1.542(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C12 1.535(3) . ?
C10 C14 1.538(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C6 C5 1.389(2) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Si2 C11 107.95(8) . . ?
O3 Si2 C9 109.50(8) . . ?
C11 Si2 C9 110.40(9) . . ?
O3 Si2 C10 104.85(8) . . ?
C11 Si2 C10 113.24(10) . . ?
C9 Si2 C10 110.68(9) . . ?
O1 Si1 C8 108.71(8) . . ?
O1 Si1 C7 109.38(8) . . ?
C8 Si1 C7 111.87(9) . . ?
O1 Si1 C2 94.76(7) . . ?
C8 Si1 C2 117.28(8) . . ?
C7 Si1 C2 113.23(8) . . ?
C4 O3 Si2 123.98(11) . . ?
B1 O2 H2 112(2) . . ?
B1 O1 Si1 113.34(12) . . ?
O3 C4 C5 120.55(16) . . ?
O3 C4 C3 120.61(17) . . ?
C5 C4 C3 118.83(16) . . ?
C3 C2 C1 119.35(16) . . ?
C3 C2 Si1 132.69(15) . . ?
C1 C2 Si1 107.91(12) . . ?
C2 C3 C4 121.14(17) . . ?
C2 C3 Cl1 119.56(14) . . ?
C4 C3 Cl1 119.31(14) . . ?
O2 B1 O1 123.16(16) . . ?
O2 B1 C1 124.51(17) . . ?
O1 B1 C1 112.33(17) . . ?
C6 C1 C2 119.73(16) . . ?
C6 C1 B1 128.65(17) . . ?
C2 C1 B1 111.62(16) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 . . ?
C12 C10 C14 108.70(18) . . ?
C12 C10 C13 109.27(17) . . ?
C14 C10 C13 109.13(19) . . ?
C12 C10 Si2 110.36(14) . . ?
C14 C10 Si2 110.27(13) . . ?
C13 C10 Si2 109.09(14) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C6 C1 119.89(18) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C6 C5 C4 121.05(17) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_refine_diff_density_max         0.411
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.055

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 2069477'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Durka'
;Warsaw University of Technology, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H12 B Cl O3 Si'
_chemical_formula_sum            'C9 H12 B Cl O3 Si'
_chemical_formula_weight         242.54

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8909(2)
_cell_length_b                   13.0768(3)
_cell_length_c                   21.5996(8)
_cell_angle_alpha                105.046(2)
_cell_angle_beta                 100.815(3)
_cell_angle_gamma                90.790(2)
_cell_volume                     2376.92(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11788
_cell_measurement_theta_min      4.3060
_cell_measurement_theta_max      71.2650

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    3.696
_exptl_crystal_size_max          0.1274
_exptl_crystal_size_mid          0.0743
_exptl_crystal_size_min          0.0470
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
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.992
_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.
;

_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.2195
_diffrn_reflns_number            31651
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.161
_diffrn_reflns_theta_max         71.453
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9110
_reflns_number_gt                7081
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0632P)²+1.0132P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9110
_refine_ls_number_parameters     553
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1229
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.508
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 . ?

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 . . ?

_refine_diff_density_max         0.624
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.067

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2068349'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Durka'
;Warsaw University of Technology, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2021-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H12 B Cl F N O3 Si'
_chemical_formula_sum            'C13 H12 B Cl F N O3 Si'
_chemical_formula_weight         323.59

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'
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'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4560(6)
_cell_length_b                   18.7604(7)
_cell_length_c                   9.4974(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.128(14)
_cell_angle_gamma                90
_cell_volume                     1504.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3773
_cell_measurement_theta_min      4.6820
_cell_measurement_theta_max      75.5760

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    3.194
_exptl_crystal_size_max          0.0973
_exptl_crystal_size_mid          0.0894
_exptl_crystal_size_min          0.0491
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 -4 7 0.0200 -0.9991 -3.9898 7.0036 0.8064 -0.2671 -0.5920
1 6 4 0.0155 0.9939 6.0139 4.0050 0.8799 -0.2826 0.3136
-2 11 2 0.0394 -2.0088 11.0002 2.0023 -0.0535 -0.7090 0.6676
5 1 -7 0.0405 5.0007 1.0035 -7.0011 0.0632 0.8171 0.4908
3 -11 -3 0.0387 3.0089 -10.9987 -3.0022 0.1252 0.8624 -0.5995
-2 -10 4 0.0279 -1.9933 -10.0016 3.9993 0.0784 -0.0278 -0.9442
-5 0 7 0.0366 -5.0015 -0.0032 7.0013 -0.0550 -0.8536 -0.4177
0 3 -6 0.0228 -0.0003 2.9881 -6.0038 -0.8863 0.1502 0.4508
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_T_max  0.993
_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.
;

_diffrn_ambient_temperature      100.01(13)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.2195
_diffrn_reflns_number            10600
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.714
_diffrn_reflns_theta_max         76.697
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3114
_reflns_number_gt                2420
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0517P)²+1.1626P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3114
_refine_ls_number_parameters     193
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1201
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
F1 F 0.9002(2) 0.15236(10) -0.09752(19) 0.0427(4) Uani 1 1 d . . . . .
Cl1 Cl 1.24615(10) 0.18264(5) 0.34161(9) 0.0484(2) Uani 1 1 d . . . . .
Si1 Si 0.65402(9) 0.05190(4) -0.31028(7) 0.0313(2) Uani 1 1 d . . . . .
O2 O 0.4889(2) -0.11377(11) -0.1291(2) 0.0333(4) Uani 1 1 d D . . . .
O1 O 0.5406(2) -0.02058(10) -0.29553(19) 0.0317(4) Uani 1 1 d . . . . .
O3 O 0.9978(2) 0.11642(12) 0.1709(2) 0.0393(5) Uani 1 1 d . . . . .
N1 N 0.7827(3) 0.17254(13) 0.2660(2) 0.0348(5) Uani 1 1 d . . . . .
C9 C 0.7465(3) 0.04733(16) -0.1261(3) 0.0299(6) Uani 1 1 d . . . . .
C4 C 0.7298(4) 0.22040(17) 0.3589(3) 0.0401(7) Uani 1 1 d . . . . .
H4 H 0.6190 0.2287 0.3602 0.048 Uiso 1 1 calc R U . . .
C10 C 0.6917(3) -0.01634(15) -0.0662(3) 0.0288(6) Uani 1 1 d . . . . .
C11 C 0.7428(3) -0.03574(16) 0.0711(3) 0.0321(6) Uani 1 1 d . . . . .
H11 H 0.7084 -0.0793 0.1100 0.039 Uiso 1 1 calc R U . . .
C6 C 0.9914(4) 0.24624(17) 0.4488(3) 0.0418(7) Uani 1 1 d . . . . .
H6 H 1.0632 0.2711 0.5117 0.050 Uiso 1 1 calc R U . . .
C12 C 0.8439(3) 0.00899(17) 0.1501(3) 0.0333(6) Uani 1 1 d . . . . .
H12 H 0.8796 -0.0040 0.2432 0.040 Uiso 1 1 calc R U . . .
C7 C 0.8920(3) 0.07227(16) 0.0929(3) 0.0331(6) Uani 1 1 d . . . . .
B1 B 0.5657(4) -0.05466(18) -0.1677(3) 0.0293(6) Uani 1 1 d . . . . .
C1 C 1.0461(4) 0.19874(16) 0.3539(3) 0.0353(6) Uani 1 1 d . . . . .
C2 C 0.9363(3) 0.16272(15) 0.2633(3) 0.0317(6) Uani 1 1 d . . . . .
C8 C 0.8456(3) 0.09035(15) -0.0449(3) 0.0321(6) Uani 1 1 d . . . . .
C5 C 0.8299(4) 0.25768(18) 0.4520(3) 0.0456(8) Uani 1 1 d . . . . .
H5 H 0.7888 0.2905 0.5169 0.055 Uiso 1 1 calc R U . . .
C13 C 0.5304(4) 0.13141(17) -0.3496(3) 0.0414(7) Uani 1 1 d . . . . .
H13A H 0.4557 0.1378 -0.2753 0.062 Uiso 1 1 calc R U . . .
H13B H 0.4716 0.1250 -0.4405 0.062 Uiso 1 1 calc R U . . .
H13C H 0.5984 0.1736 -0.3539 0.062 Uiso 1 1 calc R U . . .
C14 C 0.7973(4) 0.03739(19) -0.4474(3) 0.0406(7) Uani 1 1 d . . . . .
H14A H 0.8606 -0.0052 -0.4242 0.061 Uiso 1 1 calc R U . . .
H14B H 0.8673 0.0789 -0.4516 0.061 Uiso 1 1 calc R U . . .
H14C H 0.7401 0.0308 -0.5390 0.061 Uiso 1 1 calc R U . . .
H2 H 0.406(3) -0.126(2) -0.174(4) 0.061 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
F1 C8 1.357(3) . ?
Cl1 C1 1.729(3) . ?
Si1 O1 1.674(2) . ?
Si1 C14 1.847(3) . ?
Si1 C13 1.848(3) . ?
Si1 C9 1.879(3) . ?
O2 B1 1.346(4) . ?
O2 H2 0.837(10) . ?
O1 B1 1.379(4) . ?
O3 C2 1.358(3) . ?
O3 C7 1.401(3) . ?
N1 C2 1.314(4) . ?
N1 C4 1.352(4) . ?
C9 C8 1.370(4) . ?
C9 C10 1.412(4) . ?
C4 C5 1.381(5) . ?
C4 H4 0.9500 . ?
C10 C11 1.399(4) . ?
C10 B1 1.571(4) . ?
C11 C12 1.389(4) . ?
C11 H11 0.9500 . ?
C6 C1 1.366(4) . ?
C6 C5 1.385(5) . ?
C6 H6 0.9500 . ?
C12 C7 1.376(4) . ?
C12 H12 0.9500 . ?
C7 C8 1.388(4) . ?
C1 C2 1.404(4) . ?
C5 H5 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
O1 Si1 C14 109.90(14) . . ?
O1 Si1 C13 110.62(13) . . ?
C14 Si1 C13 111.24(15) . . ?
O1 Si1 C9 95.53(11) . . ?
C14 Si1 C9 113.20(13) . . ?
C13 Si1 C9 115.28(14) . . ?
B1 O2 H2 120(3) . . ?
B1 O1 Si1 112.89(18) . . ?
C2 O3 C7 117.6(2) . . ?
C2 N1 C4 117.9(3) . . ?
C8 C9 C10 118.4(2) . . ?
C8 C9 Si1 135.1(2) . . ?
C10 C9 Si1 106.52(19) . . ?
N1 C4 C5 122.8(3) . . ?
N1 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 B1 128.1(3) . . ?
C9 C10 B1 111.5(2) . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C1 C6 C5 119.0(3) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C7 C12 C11 119.6(2) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C7 C8 120.6(3) . . ?
C12 C7 O3 119.7(2) . . ?
C8 C7 O3 119.6(3) . . ?
O2 B1 O1 124.6(3) . . ?
O2 B1 C10 122.1(2) . . ?
O1 B1 C10 113.2(3) . . ?
C6 C1 C2 118.8(3) . . ?
C6 C1 Cl1 121.7(2) . . ?
C2 C1 Cl1 119.4(2) . . ?
N1 C2 O3 121.0(2) . . ?
N1 C2 C1 122.9(3) . . ?
O3 C2 C1 116.1(3) . . ?
F1 C8 C9 120.5(2) . . ?
F1 C8 C7 118.2(3) . . ?
C9 C8 C7 121.3(3) . . ?
C4 C5 C6 118.6(3) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_refine_diff_density_max         0.633
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.059

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2068348'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Durka'
;Warsaw University of Technology, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2021-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
7-Chloro-6-(phenylsulfonyloxy)-1,1-dimethyl-3-hydroxybenzo-1,2,3-siloxaborole 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H14 B Cl O5 S Si'
_chemical_formula_sum            'C14 H14 B Cl O5 S Si'
_chemical_formula_weight         368.66

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'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   11.13570(10)
_cell_length_b                   7.93410(10)
_cell_length_c                   18.6956(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.4180(10)
_cell_angle_gamma                90
_cell_volume                     1648.85(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10174
_cell_measurement_theta_min      3.9690
_cell_measurement_theta_max      76.7640

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    4.126
_exptl_crystal_size_max          0.2225
_exptl_crystal_size_mid          0.1433
_exptl_crystal_size_min          0.1178
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
-3 4 4 0.1043 -3.2152 4.3152 4.1939 -0.1673 -0.6965 0.6977
1 5 -1 0.1155 0.7307 5.1166 -0.7368 -0.0249 -0.1015 0.9945
6 -1 -7 0.0644 5.9158 -0.5263 -7.4535 0.2313 0.9657 0.1182
1 5 2 0.1130 1.2403 4.9493 2.4886 0.2108 -0.2474 0.9457
0 0 -12 0.0659 0.2108 -0.1440 -12.1217 -0.6472 0.7570 0.0905
-1 -4 -8 0.0592 -0.8344 -3.8193 -7.9123 -0.4814 0.5638 -0.6711
-1 -3 10 0.0649 -1.0045 -3.0931 9.6410 0.4639 -0.5420 -0.7007
-5 -1 9 0.0741 -5.0190 -0.9813 9.0090 -0.0299 -0.9240 -0.3957
1 1 12 0.0705 0.9971 0.9918 12.0261 0.7617 -0.6848 0.1013
-7 2 0 0.0851 -7.0090 2.0440 -0.0195 -0.7819 -0.6660 0.2112
7 0 -1 0.0647 7.0152 -0.0368 -0.9858 0.7022 0.6461 0.1785
-7 0 1 0.0531 -7.0152 0.0368 0.9858 -0.7022 -0.6461 -0.1785
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_T_max  0.980
_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.
;

_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      air
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.2195
_diffrn_reflns_number            13776
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.977
_diffrn_reflns_theta_max         76.781
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3430
_reflns_number_gt                3262
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0496P)²+0.8302P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3430
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.01931(3) 0.07302(4) 0.09879(2) 0.02007(10) Uani 1 1 d . . . . .
Si1 Si 0.30383(3) 0.19590(5) 0.04447(2) 0.01368(10) Uani 1 1 d . . . . .
S1 S -0.19060(3) 0.35240(5) 0.19077(2) 0.01802(10) Uani 1 1 d . . . . .
O4 O 0.39053(9) 0.36493(14) 0.02804(6) 0.0181(2) Uani 1 1 d . . . . .
O5 O 0.38812(9) 0.66812(14) 0.02946(6) 0.0221(2) Uani 1 1 d . . . . .
H5 H 0.4574 0.6522 0.0153 0.033 Uiso 1 1 calc R U . . .
O3 O -0.14535(9) 0.36265(14) 0.11055(5) 0.0191(2) Uani 1 1 d . . . . .
O1 O -0.08771(10) 0.33304(15) 0.23922(6) 0.0257(3) Uani 1 1 d . . . . .
C8 C 0.20287(12) 0.49777(19) 0.06380(7) 0.0161(3) Uani 1 1 d . . . . .
O2 O -0.28326(11) 0.22894(15) 0.18596(7) 0.0306(3) Uani 1 1 d . . . . .
C9 C 0.11915(13) 0.6231(2) 0.07704(8) 0.0185(3) Uani 1 1 d . . . . .
H9 H 0.1409 0.7386 0.0742 0.022 Uiso 1 1 calc R U . . .
C13 C 0.37673(14) 0.0693(2) 0.11734(8) 0.0207(3) Uani 1 1 d . . . . .
H13A H 0.3883 0.1388 0.1605 0.031 Uiso 1 1 calc R U . . .
H13B H 0.4549 0.0292 0.1029 0.031 Uiso 1 1 calc R U . . .
H13C H 0.3257 -0.0275 0.1273 0.031 Uiso 1 1 calc R U . . .
C14 C 0.27775(14) 0.0723(2) -0.03837(8) 0.0208(3) Uani 1 1 d . . . . .
H14A H 0.2389 0.1436 -0.0758 0.031 Uiso 1 1 calc R U . . .
H14B H 0.2256 -0.0239 -0.0292 0.031 Uiso 1 1 calc R U . . .
H14C H 0.3548 0.0314 -0.0542 0.031 Uiso 1 1 calc R U . . .
C7 C 0.17228(12) 0.32633(18) 0.06984(7) 0.0142(3) Uani 1 1 d . . . . .
C4 C -0.23916(14) 0.83823(19) 0.24061(8) 0.0199(3) Uani 1 1 d . . . . .
H4 H -0.1927 0.9298 0.2598 0.024 Uiso 1 1 calc R U . . .
C3 C -0.36052(14) 0.8609(2) 0.22116(8) 0.0209(3) Uani 1 1 d . . . . .
H3 H -0.3968 0.9677 0.2278 0.025 Uiso 1 1 calc R U . . .
C12 C 0.05783(12) 0.28315(18) 0.08906(7) 0.0147(3) Uani 1 1 d . . . . .
B1 B 0.33453(14) 0.5189(2) 0.03896(8) 0.0172(3) Uani 1 1 d . . . . .
C6 C -0.25594(12) 0.55121(18) 0.20239(7) 0.0150(3) Uani 1 1 d . . . . .
C11 C -0.02632(12) 0.40900(19) 0.09991(7) 0.0162(3) Uani 1 1 d . . . . .
C1 C -0.37708(13) 0.57233(19) 0.18192(8) 0.0172(3) Uani 1 1 d . . . . .
H1 H -0.4232 0.4818 0.1615 0.021 Uiso 1 1 calc R U . . .
C5 C -0.18569(13) 0.68200(19) 0.23201(7) 0.0172(3) Uani 1 1 d . . . . .
H5A H -0.1032 0.6646 0.2460 0.021 Uiso 1 1 calc R U . . .
C2 C -0.42910(13) 0.7286(2) 0.19209(8) 0.0201(3) Uani 1 1 d . . . . .
H2 H -0.5120 0.7453 0.1791 0.024 Uiso 1 1 calc R U . . .
C10 C 0.00382(13) 0.57802(19) 0.09436(8) 0.0186(3) Uani 1 1 d . . . . .
H10 H -0.0542 0.6627 0.1024 0.022 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cl1 C12 1.7338(15) . ?
Si1 O4 1.6912(11) . ?
Si1 C13 1.8417(15) . ?
Si1 C14 1.8416(15) . ?
Si1 C7 1.8774(14) . ?
S1 O2 1.4217(12) . ?
S1 O1 1.4259(12) . ?
S1 O3 1.6124(10) . ?
S1 C6 1.7560(15) . ?
O4 B1 1.392(2) . ?
O5 B1 1.342(2) . ?
O5 H5 0.8400 . ?
O3 C11 1.4011(16) . ?
C8 C9 1.395(2) . ?
C8 C7 1.408(2) . ?
C8 B1 1.573(2) . ?
C9 C10 1.390(2) . ?
C9 H9 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C7 C12 1.3876(19) . ?
C4 C3 1.390(2) . ?
C4 C5 1.389(2) . ?
C4 H4 0.9500 . ?
C3 C2 1.390(2) . ?
C3 H3 0.9500 . ?
C12 C11 1.392(2) . ?
C6 C1 1.3902(19) . ?
C6 C5 1.394(2) . ?
C11 C10 1.388(2) . ?
C1 C2 1.387(2) . ?
C1 H1 0.9500 . ?
C5 H5A 0.9500 . ?
C2 H2 0.9500 . ?
C10 H10 0.9500 . ?

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
O4 Si1 C13 109.61(6) . . ?
O4 Si1 C14 109.42(6) . . ?
C13 Si1 C14 111.84(7) . . ?
O4 Si1 C7 94.09(6) . . ?
C13 Si1 C7 115.47(6) . . ?
C14 Si1 C7 114.81(7) . . ?
O2 S1 O1 121.24(8) . . ?
O2 S1 O3 104.00(7) . . ?
O1 S1 O3 108.21(6) . . ?
O2 S1 C6 108.80(7) . . ?
O1 S1 C6 109.96(7) . . ?
O3 S1 C6 102.98(6) . . ?
B1 O4 Si1 113.81(9) . . ?
B1 O5 H5 109.5 . . ?
C11 O3 S1 119.74(9) . . ?
C9 C8 C7 120.45(13) . . ?
C9 C8 B1 128.38(14) . . ?
C7 C8 B1 111.14(13) . . ?
C10 C9 C8 119.64(14) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C7 C8 119.31(13) . . ?
C12 C7 Si1 132.21(11) . . ?
C8 C7 Si1 108.42(10) . . ?
C3 C4 C5 120.14(14) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C3 C2 120.51(14) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C7 C12 C11 119.81(14) . . ?
C7 C12 Cl1 120.09(11) . . ?
C11 C12 Cl1 120.09(11) . . ?
O5 B1 O4 123.23(13) . . ?
O5 B1 C8 124.23(14) . . ?
O4 B1 C8 112.54(13) . . ?
C1 C6 C5 122.13(14) . . ?
C1 C6 S1 118.47(11) . . ?
C5 C6 S1 119.40(11) . . ?
C10 C11 C12 120.94(13) . . ?
C10 C11 O3 119.95(13) . . ?
C12 C11 O3 118.88(13) . . ?
C2 C1 C6 118.46(14) . . ?
C2 C1 H1 120.8 . . ?
C6 C1 H1 120.8 . . ?
C4 C5 C6 118.43(13) . . ?
C4 C5 H5A 120.8 . . ?
C6 C5 H5A 120.8 . . ?
C1 C2 C3 120.31(13) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C11 C10 C9 119.80(13) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?

_refine_diff_density_max         0.406
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.055

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9h
_database_code_depnum_ccdc_archive 'CCDC 2077619'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Durka'
;Warsaw University of Technology, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2021-04-14 deposited with the CCDC.	2021-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H52 B4 Cl4 F12 O20 S4 Si4'
_chemical_formula_sum            'C60 H52 B4 Cl4 F12 O20 S4 Si4'
_chemical_formula_weight         1746.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.639(6)
_cell_length_b                   7.9654(6)
_cell_length_c                   16.704(11)
_cell_angle_alpha                90
_cell_angle_beta                 116.40(8)
_cell_angle_gamma                90
_cell_volume                     1863.8(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1901
_cell_measurement_theta_min      2.3810
_cell_measurement_theta_max      27.6710

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    0.434
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.048
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 2 0.0331
1 0 -2 0.0232
-1 5 2 0.0426
-2 -5 3 0.0590
4 1 1 0.0115
-4 -1 -1 0.0361
loop_
_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
-1.0036 0.0002 2.0018 0.0078 -0.0031 0.0511
1.0036 -0.0002 -2.0018 -0.0078 0.0031 -0.0511
-1.0094 5.0061 2.0152 -0.4012 0.1591 0.1231
-1.9970 -5.0058 2.9837 0.4058 -0.2056 0.0077
3.9726 1.0034 1.0538 0.0558 0.3802 0.0127
-3.9726 -1.0034 -1.0538 -0.0558 -0.3802 -0.0127
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.926
_oxdiff_exptl_absorpt_empirical_full_max 1.071
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 8.0013
_diffrn_reflns_number            7931
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.393
_diffrn_reflns_theta_max         29.116
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4293
_reflns_number_gt                2930
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4293
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1750
_refine_ls_wR_factor_gt          0.1437
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S1 S 0.26357(6) 0.54519(12) 0.06759(6) 0.0191(2) Uani 1 1 d . . . . .
Cl1 Cl 0.22698(7) 0.87930(12) -0.10060(6) 0.0273(3) Uani 1 1 d . . . . .
Si1 Si 0.11577(7) 0.79285(13) -0.33318(6) 0.0172(2) Uani 1 1 d . . . . .
O3 O 0.30501(19) 0.6527(4) 0.14359(16) 0.0288(7) Uani 1 1 d . . . . .
F1 F 0.14751(17) -0.1765(3) 0.19918(16) 0.0423(7) Uani 1 1 d . . . . .
F3 F 0.0249(2) -0.0288(3) 0.1767(2) 0.0573(9) Uani 1 1 d . . . . .
O5 O -0.04692(18) 0.4023(3) -0.42499(16) 0.0242(6) Uani 1 1 d . . . . .
H5 H -0.0562 0.4124 -0.4783 0.036 Uiso 1 1 calc R U . . .
F2 F 0.03718(19) -0.1479(3) 0.06826(15) 0.0432(7) Uani 1 1 d . . . . .
O4 O 0.04953(17) 0.6475(3) -0.40932(15) 0.0203(6) Uani 1 1 d . . . . .
O2 O 0.16875(17) 0.6450(3) 0.00172(15) 0.0185(6) Uani 1 1 d . . . . .
O1 O 0.31503(17) 0.4972(3) 0.01889(16) 0.0236(6) Uani 1 1 d . . . . .
C2 C 0.0420(2) 0.5483(5) -0.2721(2) 0.0161(7) Uani 1 1 d . . . . .
C13 C 0.0861(3) -0.0636(5) 0.1438(2) 0.0246(8) Uani 1 1 d . . . . .
C1 C 0.0231(2) 0.4432(5) -0.2158(2) 0.0179(7) Uani 1 1 d . . . . .
H1 H -0.0190 0.3507 -0.2397 0.021 Uiso 1 1 calc R U . . .
C4 C 0.1472(2) 0.7142(5) -0.1465(2) 0.0187(7) Uani 1 1 d . . . . .
C7 C 0.2161(2) 0.3652(4) 0.0941(2) 0.0162(7) Uani 1 1 d . . . . .
C3 C 0.1040(2) 0.6867(4) -0.2378(2) 0.0166(7) Uani 1 1 d . . . . .
C8 C 0.2388(3) 0.2077(5) 0.0743(2) 0.0225(8) Uani 1 1 d . . . . .
H8 H 0.2817 0.1956 0.0485 0.027 Uiso 1 1 calc R U . . .
C12 C 0.1551(2) 0.3855(5) 0.1339(2) 0.0204(8) Uani 1 1 d . . . . .
H12 H 0.1417 0.4946 0.1483 0.025 Uiso 1 1 calc R U . . .
C11 C 0.1144(3) 0.2460(5) 0.1522(2) 0.0226(8) Uani 1 1 d . . . . .
H11 H 0.0727 0.2583 0.1793 0.027 Uiso 1 1 calc R U . . .
C10 C 0.1348(3) 0.0885(5) 0.1307(2) 0.0193(8) Uani 1 1 d . . . . .
C5 C 0.1278(2) 0.6077(5) -0.0903(2) 0.0157(7) Uani 1 1 d . . . . .
C15 C 0.0597(3) 1.0011(5) -0.3635(3) 0.0280(9) Uani 1 1 d . . . . .
H15A H -0.0052 0.9958 -0.3687 0.042 Uiso 1 1 calc R U . . .
H15B H 0.0570 1.0361 -0.4208 0.042 Uiso 1 1 calc R U . . .
H15C H 0.0973 1.0825 -0.3171 0.042 Uiso 1 1 calc R U . . .
B1 B 0.0088(3) 0.5269(5) -0.3763(3) 0.0188(8) Uani 1 1 d . . . . .
C9 C 0.1979(3) 0.0676(5) 0.0928(3) 0.0257(9) Uani 1 1 d . . . . .
H9 H 0.2126 -0.0417 0.0799 0.031 Uiso 1 1 calc R U . . .
C6 C 0.0661(2) 0.4732(5) -0.1239(2) 0.0185(7) Uani 1 1 d . . . . .
H6 H 0.0530 0.4022 -0.0850 0.022 Uiso 1 1 calc R U . . .
C14 C 0.2386(3) 0.7916(5) -0.3207(2) 0.0242(8) Uani 1 1 d . . . . .
H14A H 0.2405 0.8495 -0.3717 0.036 Uiso 1 1 calc R U . . .
H14B H 0.2601 0.6754 -0.3186 0.036 Uiso 1 1 calc R U . . .
H14C H 0.2807 0.8493 -0.2653 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
S1 O1 1.427(3) . ?
S1 O3 1.426(3) . ?
S1 O2 1.609(3) . ?
S1 C7 1.759(4) . ?
Cl1 C4 1.739(4) . ?
Si1 O4 1.691(3) . ?
Si1 C14 1.838(4) . ?
Si1 C3 1.883(3) . ?
Si1 C15 1.839(4) . ?
F1 C13 1.340(5) . ?
F3 C13 1.326(4) . ?
O5 B1 1.332(5) . ?
O5 H5 0.8400 . ?
F2 C13 1.331(4) . ?
O4 B1 1.395(5) . ?
O2 C5 1.409(4) . ?
C2 C1 1.386(5) . ?
C2 C3 1.410(5) . ?
C2 B1 1.589(5) . ?
C13 C10 1.499(5) . ?
C1 C6 1.395(5) . ?
C1 H1 0.9500 . ?
C4 C3 1.384(5) . ?
C4 C5 1.395(5) . ?
C7 C12 1.393(5) . ?
C7 C8 1.383(5) . ?
C8 C9 1.387(5) . ?
C8 H8 0.9500 . ?
C12 C11 1.381(5) . ?
C12 H12 0.9500 . ?
C11 C10 1.381(5) . ?
C11 H11 0.9500 . ?
C10 C9 1.398(5) . ?
C5 C6 1.383(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C9 H9 0.9500 . ?
C6 H6 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
O1 S1 O3 121.33(17) . . ?
O1 S1 O2 108.92(14) . . ?
O3 S1 O2 103.19(17) . . ?
O1 S1 C7 109.45(17) . . ?
O3 S1 C7 109.93(16) . . ?
O2 S1 C7 102.18(15) . . ?
O4 Si1 C14 109.96(16) . . ?
O4 Si1 C3 94.09(15) . . ?
C14 Si1 C3 113.11(18) . . ?
O4 Si1 C15 110.66(17) . . ?
C14 Si1 C15 112.48(19) . . ?
C3 Si1 C15 115.06(17) . . ?
B1 O5 H5 109.5 . . ?
B1 O4 Si1 114.1(2) . . ?
C5 O2 S1 118.4(2) . . ?
C1 C2 C3 120.8(3) . . ?
C1 C2 B1 127.9(3) . . ?
C3 C2 B1 111.1(3) . . ?
F3 C13 F2 106.4(3) . . ?
F3 C13 F1 106.4(3) . . ?
F2 C13 F1 104.4(3) . . ?
F3 C13 C10 113.5(3) . . ?
F2 C13 C10 112.6(3) . . ?
F1 C13 C10 112.8(3) . . ?
C2 C1 C6 120.0(3) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 Cl1 120.6(3) . . ?
C5 C4 Cl1 119.4(3) . . ?
C12 C7 C8 121.5(3) . . ?
C12 C7 S1 118.7(3) . . ?
C8 C7 S1 119.8(3) . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 Si1 132.7(3) . . ?
C2 C3 Si1 108.4(2) . . ?
C7 C8 C9 118.9(3) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C7 C12 C11 119.5(3) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C10 C11 C12 119.4(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 C13 120.3(3) . . ?
C9 C10 C13 118.5(3) . . ?
C4 C5 O2 118.5(3) . . ?
C4 C5 C6 121.3(3) . . ?
O2 C5 C6 120.2(3) . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 B1 O4 124.2(3) . . ?
O5 B1 C2 123.7(3) . . ?
O4 B1 C2 112.0(3) . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C1 C6 C5 119.1(3) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_refine_diff_density_max         0.480
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.089

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
_exptl_crystal_preparation       antimicrobiological
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2068346'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Durka'
;Warsaw University of Technology, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2021-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 7-Chloro-6-benzoyloxy-1,1-dimethyl-3-hydroxybenzo-1,2,3-siloxaborole 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H14 B Cl O4 Si'
_chemical_formula_sum            'C15 H14 B Cl O4 Si'
_chemical_formula_weight         332.61

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   10.13410(10)
_cell_length_b                   12.5199(2)
_cell_length_c                   12.6193(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.7050(10)
_cell_angle_gamma                90
_cell_volume                     1600.40(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9109
_cell_measurement_theta_min      3.5580
_cell_measurement_theta_max      76.3710

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    2.956
_exptl_crystal_size_max          0.1712
_exptl_crystal_size_mid          0.1459
_exptl_crystal_size_min          0.0932
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
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_T_max  0.981
_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.
;

_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      air
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.2195
_diffrn_reflns_number            13335
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.365
_diffrn_reflns_theta_max         76.983
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3342
_reflns_number_gt                3073
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+0.8419P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3342
_refine_ls_number_parameters     202
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0820
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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) . . ?

_refine_diff_density_max         0.354
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.050

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 2068347'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Durka'
;Warsaw University of Technology, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2021-07-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT082_8                   
;
PROBLEM: High R1 Value ..................................       0.26 Report
RESPONSE: The quality of the crystal data is low. This leads to the numerous problems associated with crystal structure. However, our aim was to confirm the atoms connectivity in this compounds, which serves as precursor for target biologically active systems.
;
# Added during the CSD deposition process: Friday 05 March 2021 07:26 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C32 H36 B4 Cl4 F8 K5 O12 Si4), 4(O0.50), 2(O)'
_chemical_formula_sum            'C64 H72 B8 Cl8 F16 K10 O29 Si8'
_chemical_formula_weight         2595.01

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'
F F 0.0727 0.0534 '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'
K K 0.3868 1.0657 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           84
_space_group_name_H-M_alt        'P 42/m'
_space_group_name_Hall           '-P 4c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z-1/2'
'-y, x, -z-1/2'

_cell_length_a                   16.7599(4)
_cell_length_b                   16.7599(4)
_cell_length_c                   19.4746(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5470.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14069
_cell_measurement_theta_min      2.6350
_cell_measurement_theta_max      69.4880

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             2620
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    6.968
_exptl_absorpt_correction_T_min  0.54887
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.2195
_diffrn_reflns_number            21796
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.636
_diffrn_reflns_theta_max         69.256
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5221
_reflns_number_gt                5086
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+551.3037P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5221
_refine_ls_number_parameters     336
_refine_ls_number_restraints     255
_refine_ls_R_factor_all          0.2627
_refine_ls_R_factor_gt           0.2600
_refine_ls_wR_factor_ref         0.4704
_refine_ls_wR_factor_gt          0.4690
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_restrained_S_all      1.189
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002

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
K5A K 0.561(4) 0.309(4) 0.0000 0.089(5) Uani 0.22(2) 2 d S TU P A 1
K5B K 0.4573(11) 0.3579(11) 0.0000 0.089(5) Uani 0.78(2) 2 d S T P A 2
K6A K 1.1094(13) -0.0042(14) 0.0000 0.0264(17) Uani 0.266(12) 2 d S TU P B 1
K6B K 1.1585(5) -0.0701(5) 0.0000 0.0264(17) Uani 0.734(12) 2 d S T P B 2
C1 C 0.4762(7) 0.2055(7) 0.1989(4) 0.017(4) Uani 1 1 d G U . . .
C2 C 0.4286(6) 0.1608(6) 0.2429(5) 0.023(4) Uani 1 1 d G U . . .
H2 H 0.3897 0.1254 0.2247 0.027 Uiso 1 1 calc R U . . .
C3 C 0.4378(6) 0.1680(6) 0.3135(5) 0.010(3) Uani 1 1 d G U . . .
H3 H 0.4053 0.1375 0.3436 0.013 Uiso 1 1 calc R U . . .
C4 C 0.4947(7) 0.2198(7) 0.3402(4) 0.014(3) Uani 1 1 d G U . . .
C5 C 0.5423(6) 0.2645(6) 0.2962(5) 0.032(5) Uani 1 1 d G U . . .
C6 C 0.5331(6) 0.2573(6) 0.2255(5) 0.012(3) Uani 1 1 d G U . . .
C8 C 0.6535(11) 0.0746(11) 0.2425(10) 0.020(4) Uani 1 1 d . U . . .
H8 H 0.6192 0.1130 0.2220 0.024 Uiso 1 1 calc R U . . .
C9 C 0.7027(11) 0.0278(11) 0.1988(10) 0.018(4) Uani 1 1 d . U . . .
C10 C 0.7504(13) -0.0276(13) 0.2313(12) 0.030(5) Uani 1 1 d . U . . .
C11 C 0.7534(9) -0.0383(9) 0.3028(9) 0.012(3) Uani 1 1 d . U . . .
C12 C 0.7033(14) 0.0110(14) 0.3397(13) 0.038(5) Uani 1 1 d . U . . .
Si2 Si 0.8065(3) -0.0841(3) 0.1522(3) 0.0143(10) Uani 1 1 d . U . . .
Cl2 Cl 0.8239(3) -0.1133(3) 0.3297(3) 0.0256(10) Uani 1 1 d . U . . .
F4 F 0.7324(7) 0.1013(7) 0.0900(6) 0.027(3) Uani 1 1 d . U . . .
F3 F 0.6271(7) 0.0140(7) 0.0855(7) 0.032(3) Uani 1 1 d . U . . .
O2 O 0.7625(7) -0.0366(7) 0.0926(7) 0.018(3) Uani 1 1 d . U . . .
O3 O 0.7287(9) -0.0033(9) 0.4108(8) 0.035(4) Uani 1 1 d . U . . .
H3A H 0.7590 -0.0432 0.4121 0.053 Uiso 1 1 calc R U . . .
C17 C 0.9190(16) -0.0655(17) 0.1448(15) 0.050(7) Uani 1 1 d . U . . .
H17A H 0.9406 -0.0969 0.1067 0.075 Uiso 1 1 calc R U . . .
H17B H 0.9452 -0.0814 0.1876 0.075 Uiso 1 1 calc R U . . .
H17C H 0.9286 -0.0087 0.1364 0.075 Uiso 1 1 calc R U . . .
C16 C 0.7879(15) -0.1864(15) 0.1442(14) 0.044(6) Uani 1 1 d . U . . .
H16A H 0.8224 -0.2088 0.1085 0.065 Uiso 1 1 calc R U . . .
H16B H 0.7319 -0.1948 0.1317 0.065 Uiso 1 1 calc R U . . .
H16C H 0.7990 -0.2129 0.1881 0.065 Uiso 1 1 calc R U . . .
O4 O 0.4987(11) 0.2082(11) 0.4139(9) 0.050(5) Uani 1 1 d . U . . .
H4 H 0.4606 0.1791 0.4266 0.075 Uiso 1 1 calc R U . . .
B1 B 0.7068(12) 0.0251(12) 0.1181(11) 0.018(4) Uani 1 1 d . U . . .
B2 B 0.4697(15) 0.2091(15) 0.1142(13) 0.028(5) Uani 1 1 d . U . . .
K1 K 0.5000 0.0000 0.1607(3) 0.0247(12) Uani 1 2 d S TU P A .
K2 K 0.6137(4) 0.1541(4) 0.0000 0.0299(14) Uani 1 2 d S TU P A .
K3 K 0.6572(4) -0.1162(4) 0.0000 0.0300(14) Uani 1 2 d S TU P . .
O6 O 0.413(3) 0.145(3) 0.5000 0.130(17) Uani 1 2 d S TU P . .
O8 O 0.7357(15) -0.2823(15) 0.0000 0.045(6) Uani 1 2 d S TU P . .
O12 O 0.9999(16) -0.0982(16) 0.0000 0.052(7) Uani 1 2 d S TU P . .
O10 O 0.2441(16) 0.1425(17) 0.5000 0.052(7) Uani 1 2 d S TU P . .
O11 O 0.5299(18) 0.3417(17) 0.5000 0.058(7) Uani 1 2 d S TU P . .
O14 O 0.6502(11) 0.1108(12) 0.5000 0.024(4) Uani 1 2 d S TU P . .
C13 C 0.6528(15) 0.0670(15) 0.3137(13) 0.040(5) Uani 1 1 d . U . . .
H13 H 0.6195 0.0988 0.3422 0.048 Uiso 1 1 calc R U . . .
Si1 Si 0.5861(4) 0.3072(4) 0.1626(4) 0.0365(15) Uani 1 1 d . U . . .
Cl1 Cl 0.6128(3) 0.3142(4) 0.3407(3) 0.0493(17) Uani 1 1 d . U . . .
C14 C 0.6981(9) 0.2860(10) 0.1578(10) 0.015(3) Uani 1 1 d . U . . .
H12A H 0.7216 0.3170 0.1203 0.023 Uiso 1 1 calc R U . . .
H12B H 0.7067 0.2289 0.1494 0.023 Uiso 1 1 calc R U . . .
H12C H 0.7233 0.3011 0.2013 0.023 Uiso 1 1 calc R U . . .
O1 O 0.5332(10) 0.2624(10) 0.0940(9) 0.043(4) Uani 1 1 d . U . . .
C15 C 0.5642(11) 0.4137(10) 0.1622(11) 0.023(4) Uani 1 1 d . U . . .
H13A H 0.5068 0.4218 0.1693 0.034 Uiso 1 1 calc R U . . .
H13B H 0.5799 0.4366 0.1179 0.034 Uiso 1 1 calc R U . . .
H13C H 0.5939 0.4399 0.1991 0.034 Uiso 1 1 calc R U . . .
F1 F 0.4872(6) 0.1325(6) 0.0842(5) 0.018(2) Uani 1 1 d . U . . .
F2 F 0.3955(7) 0.2328(7) 0.0848(7) 0.034(3) Uani 1 1 d . U . . .
O13 O 0.509(5) 0.039(4) 0.5000 0.08(2) Uani 0.5 2 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
K5A O1 2.04(3) . ?
K5A O1 2.04(3) 6 ?
K5A K2 2.74(6) . ?
K5A B2 3.18(5) 6 ?
K5A B2 3.18(5) . ?
K5A Si1 3.194(11) . ?
K5A Si1 3.194(11) 6 ?
K5A K3 4.88(6) 5_655 ?
K5B O11 2.70(3) 7_566 ?
K5B O1 2.74(2) . ?
K5B O1 2.74(2) 6 ?
K5B F2 2.863(19) . ?
K5B F2 2.863(19) 6 ?
K5B B2 3.35(3) 6 ?
K5B B2 3.35(3) . ?
K5B Si1 3.926(13) . ?
K5B Si1 3.926(13) 6 ?
K5B K2 4.307(19) . ?
K5B K3 4.482(19) 5_655 ?
K5B K5B 4.97(4) 5_665 ?
K6A O12 2.42(4) . ?
K6A O12 2.51(3) 5_755 ?
K6A O2 2.89(2) 2_755 ?
K6A O2 2.89(2) 5_755 ?
K6A C17 3.09(3) 2_755 ?
K6A C17 3.09(3) 5_755 ?
K6A Si2 3.601(14) 2_755 ?
K6A Si2 3.601(14) 5_755 ?
K6A K6A 3.67(4) 5_755 ?
K6A K3 4.40(2) 5_755 ?
K6B F4 2.586(13) 2_755 ?
K6B F4 2.586(13) 5_755 ?
K6B O12 2.70(3) . ?
K6B O2 2.865(14) 2_755 ?
K6B O2 2.865(14) 5_755 ?
K6B O10 2.93(3) 7_656 ?
K6B B1 3.31(2) 2_755 ?
K6B B1 3.31(2) 5_755 ?
K6B K2 4.069(10) 5_755 ?
K6B K3 4.394(11) 5_755 ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 B2 1.65(3) . ?
C2 C3 1.3900 . ?
C2 K1 3.355(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 O4 1.45(2) . ?
C5 C6 1.3900 . ?
C5 Cl1 1.686(9) . ?
C6 Si1 1.729(10) . ?
C8 C13 1.39(3) . ?
C8 C9 1.42(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.38(3) . ?
C9 B1 1.57(3) . ?
C9 K1 3.509(18) . ?
C10 C11 1.40(3) . ?
C10 Si2 2.04(2) . ?
C11 C12 1.38(3) . ?
C11 Cl2 1.803(16) . ?
C12 C13 1.36(3) . ?
C12 O3 1.47(3) . ?
Si2 O2 1.588(13) . ?
Si2 C16 1.75(2) . ?
Si2 C17 1.92(3) . ?
Si2 K6A 3.601(14) 5_755 ?
Si2 K3 3.917(7) . ?
F4 B1 1.45(2) . ?
F4 K6B 2.586(13) 5_755 ?
F4 K2 2.795(13) . ?
F3 B1 1.49(2) . ?
F3 K1 2.597(13) . ?
F3 K3 2.792(13) . ?
F3 K2 2.886(13) . ?
O2 B1 1.48(2) . ?
O2 K3 2.855(14) . ?
O2 K6B 2.865(14) 5_755 ?
O2 K6A 2.89(2) 5_755 ?
O3 H3A 0.8400 . ?
C17 K6A 3.09(3) 5_755 ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O4 H4 0.8400 . ?
B1 K6B 3.31(2) 5_755 ?
B1 K3 3.40(2) . ?
B1 K2 3.52(2) . ?
B1 K1 3.59(2) . ?
B2 F2 1.43(3) . ?
B2 F1 1.44(3) . ?
B2 O1 1.44(3) . ?
B2 K2 3.41(3) . ?
B2 K3 3.45(3) 5_655 ?
K1 F3 2.597(13) 2_655 ?
K1 F1 2.683(11) 2_655 ?
K1 F1 2.683(11) . ?
K1 C8 3.273(18) 2_655 ?
K1 C2 3.355(19) 2_655 ?
K1 C9 3.509(18) 2_655 ?
K1 B1 3.59(2) 2_655 ?
K1 K2 4.483(7) . ?
K2 F1 2.705(12) . ?
K2 F1 2.705(12) 6 ?
K2 F4 2.795(13) 6 ?
K2 F3 2.886(13) 6 ?
K2 O1 2.909(18) . ?
K2 O1 2.909(18) 6 ?
K2 B2 3.41(3) 6 ?
K3 F2 2.707(13) 5_655 ?
K3 F2 2.707(13) 2_655 ?
K3 F3 2.792(13) 6 ?
K3 O2 2.855(14) 6 ?
K3 F1 2.936(12) 5_655 ?
K3 F1 2.936(12) 2_655 ?
K3 O8 3.08(3) . ?
K3 B1 3.40(2) 6 ?
K3 B2 3.45(3) 5_655 ?
O12 K6A 2.51(3) 5_755 ?
O10 K6B 2.93(3) 3_545 ?
O11 K5B 2.70(3) 3_655 ?
C13 H13 0.9500 . ?
Si1 O1 1.771(19) . ?
Si1 C15 1.823(18) . ?
Si1 C14 1.912(17) . ?
C14 H12A 0.9800 . ?
C14 H12B 0.9800 . ?
C14 H12C 0.9800 . ?
C15 H13A 0.9800 . ?
C15 H13B 0.9800 . ?
C15 H13C 0.9800 . ?
F1 K3 2.936(12) 5_655 ?
F2 K3 2.707(13) 5_655 ?
O13 O13 1.34(13) 5_656 ?

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
O1 K5A O1 127(3) . 6 ?
O1 K5A K2 73.3(18) . . ?
O1 K5A K2 73.3(18) 6 . ?
O1 K5A B2 108(2) . 6 ?
O1 K5A B2 20.2(10) 6 6 ?
K2 K5A B2 69.9(13) . 6 ?
O1 K5A B2 20.2(10) . . ?
O1 K5A B2 108(2) 6 . ?
K2 K5A B2 69.9(13) . . ?
B2 K5A B2 88.8(18) 6 . ?
O1 K5A Si1 30.6(7) . . ?
O1 K5A Si1 156(3) 6 . ?
K2 K5A Si1 87.1(11) . . ?
B2 K5A Si1 139(2) 6 . ?
B2 K5A Si1 50.5(6) . . ?
O1 K5A Si1 156(3) . 6 ?
O1 K5A Si1 30.6(7) 6 6 ?
K2 K5A Si1 87.1(11) . 6 ?
B2 K5A Si1 50.5(6) 6 6 ?
B2 K5A Si1 139(2) . 6 ?
Si1 K5A Si1 165(2) . 6 ?
O1 K5A K3 64.8(17) . 5_655 ?
O1 K5A K3 64.8(17) 6 5_655 ?
K2 K5A K3 67.3(13) . 5_655 ?
B2 K5A K3 44.7(9) 6 5_655 ?
B2 K5A K3 44.7(9) . 5_655 ?
Si1 K5A K3 95.2(12) . 5_655 ?
Si1 K5A K3 95.2(12) 6 5_655 ?
O11 K5B O1 137.7(5) 7_566 . ?
O11 K5B O1 137.7(5) 7_566 6 ?
O1 K5B O1 83.6(9) . 6 ?
O11 K5B F2 104.5(8) 7_566 . ?
O1 K5B F2 49.9(5) . . ?
O1 K5B F2 97.2(7) 6 . ?
O11 K5B F2 104.5(8) 7_566 6 ?
O1 K5B F2 97.2(7) . 6 ?
O1 K5B F2 49.9(5) 6 6 ?
F2 K5B F2 70.5(6) . 6 ?
O11 K5B B2 124.3(7) 7_566 6 ?
O1 K5B B2 88.8(7) . 6 ?
O1 K5B B2 25.0(5) 6 6 ?
F2 K5B B2 82.0(7) . 6 ?
F2 K5B B2 25.0(5) 6 6 ?
O11 K5B B2 124.3(7) 7_566 . ?
O1 K5B B2 25.0(6) . . ?
O1 K5B B2 88.8(7) 6 . ?
F2 K5B B2 25.0(5) . . ?
F2 K5B B2 82.0(7) 6 . ?
B2 K5B B2 83.3(9) 6 . ?
O11 K5B Si1 123.1(3) 7_566 . ?
O1 K5B Si1 23.2(4) . . ?
O1 K5B Si1 99.0(6) 6 . ?
F2 K5B Si1 64.8(3) . . ?
F2 K5B Si1 120.4(6) 6 . ?
B2 K5B Si1 109.9(6) 6 . ?
B2 K5B Si1 43.0(5) . . ?
O11 K5B Si1 123.1(3) 7_566 6 ?
O1 K5B Si1 99.0(6) . 6 ?
O1 K5B Si1 23.2(4) 6 6 ?
F2 K5B Si1 120.4(6) . 6 ?
F2 K5B Si1 64.8(3) 6 6 ?
B2 K5B Si1 43.0(5) 6 6 ?
B2 K5B Si1 109.9(6) . 6 ?
Si1 K5B Si1 107.5(5) . 6 ?
O11 K5B K2 171.7(9) 7_566 . ?
O1 K5B K2 41.8(4) . . ?
O1 K5B K2 41.8(4) 6 . ?
F2 K5B K2 68.9(4) . . ?
F2 K5B K2 68.9(4) 6 . ?
B2 K5B K2 51.0(5) 6 . ?
B2 K5B K2 51.0(5) . . ?
Si1 K5B K2 59.6(2) . . ?
Si1 K5B K2 59.6(2) 6 . ?
O11 K5B K3 108.8(8) 7_566 5_655 ?
O1 K5B K3 70.8(5) . 5_655 ?
O1 K5B K3 70.8(5) 6 5_655 ?
F2 K5B K3 35.3(3) . 5_655 ?
F2 K5B K3 35.3(3) 6 5_655 ?
B2 K5B K3 49.7(5) 6 5_655 ?
B2 K5B K3 49.7(5) . 5_655 ?
Si1 K5B K3 92.3(3) . 5_655 ?
Si1 K5B K3 92.3(3) 6 5_655 ?
K2 K5B K3 62.8(3) . 5_655 ?
O11 K5B K5B 62.6(7) 7_566 5_665 ?
O1 K5B K5B 115.2(6) . 5_665 ?
O1 K5B K5B 115.2(6) 6 5_665 ?
F2 K5B K5B 143.6(4) . 5_665 ?
F2 K5B K5B 143.6(4) 6 5_665 ?
B2 K5B K5B 134.1(5) 6 5_665 ?
B2 K5B K5B 134.1(5) . 5_665 ?
Si1 K5B K5B 92.8(4) . 5_665 ?
Si1 K5B K5B 92.8(4) 6 5_665 ?
K2 K5B K5B 125.8(6) . 5_665 ?
K3 K5B K5B 171.4(6) 5_655 5_665 ?
O12 K6A O12 83.8(12) . 5_755 ?
O12 K6A O2 136.0(6) . 2_755 ?
O12 K6A O2 112.3(8) 5_755 2_755 ?
O12 K6A O2 136.0(6) . 5_755 ?
O12 K6A O2 112.3(8) 5_755 5_755 ?
O2 K6A O2 77.4(8) 2_755 5_755 ?
O12 K6A C17 97.5(7) . 2_755 ?
O12 K6A C17 68.2(6) 5_755 2_755 ?
O2 K6A C17 56.9(6) 2_755 2_755 ?
O2 K6A C17 126.5(9) 5_755 2_755 ?
O12 K6A C17 97.5(7) . 5_755 ?
O12 K6A C17 68.2(6) 5_755 5_755 ?
O2 K6A C17 126.5(9) 2_755 5_755 ?
O2 K6A C17 56.9(6) 5_755 5_755 ?
C17 K6A C17 131.8(13) 2_755 5_755 ?
O12 K6A Si2 124.4(3) . 2_755 ?
O12 K6A Si2 90.3(6) 5_755 2_755 ?
O2 K6A Si2 25.4(3) 2_755 2_755 ?
O2 K6A Si2 97.2(7) 5_755 2_755 ?
C17 K6A Si2 32.1(5) 2_755 2_755 ?
C17 K6A Si2 131.0(9) 5_755 2_755 ?
O12 K6A Si2 124.4(3) . 5_755 ?
O12 K6A Si2 90.3(6) 5_755 5_755 ?
O2 K6A Si2 97.2(7) 2_755 5_755 ?
O2 K6A Si2 25.4(3) 5_755 5_755 ?
C17 K6A Si2 131.0(9) 2_755 5_755 ?
C17 K6A Si2 32.1(5) 5_755 5_755 ?
Si2 K6A Si2 110.8(6) 2_755 5_755 ?
O12 K6A K6A 42.8(8) . 5_755 ?
O12 K6A K6A 40.9(8) 5_755 5_755 ?
O2 K6A K6A 137.2(5) 2_755 5_755 ?
O2 K6A K6A 137.2(5) 5_755 5_755 ?
C17 K6A K6A 80.3(7) 2_755 5_755 ?
C17 K6A K6A 80.3(7) 5_755 5_755 ?
Si2 K6A K6A 112.0(5) 2_755 5_755 ?
Si2 K6A K6A 112.0(5) 5_755 5_755 ?
O12 K6A K3 166.7(10) . 5_755 ?
O12 K6A K3 109.6(9) 5_755 5_755 ?
O2 K6A K3 39.7(4) 2_755 5_755 ?
O2 K6A K3 39.7(4) 5_755 5_755 ?
C17 K6A K3 87.9(7) 2_755 5_755 ?
C17 K6A K3 87.9(7) 5_755 5_755 ?
Si2 K6A K3 57.6(3) 2_755 5_755 ?
Si2 K6A K3 57.6(3) 5_755 5_755 ?
K6A K6A K3 150.5(10) 5_755 5_755 ?
F4 K6B F4 85.3(6) 2_755 5_755 ?
F4 K6B O12 131.4(4) 2_755 . ?
F4 K6B O12 131.4(4) 5_755 . ?
F4 K6B O2 51.1(4) 2_755 2_755 ?
F4 K6B O2 103.1(4) 5_755 2_755 ?
O12 K6B O2 124.3(5) . 2_755 ?
F4 K6B O2 103.1(4) 2_755 5_755 ?
F4 K6B O2 51.1(4) 5_755 5_755 ?
O12 K6B O2 124.3(5) . 5_755 ?
O2 K6B O2 78.1(6) 2_755 5_755 ?
F4 K6B O10 82.2(5) 2_755 7_656 ?
F4 K6B O10 82.2(5) 5_755 7_656 ?
O12 K6B O10 74.7(8) . 7_656 ?
O2 K6B O10 131.6(4) 2_755 7_656 ?
O2 K6B O10 131.6(4) 5_755 7_656 ?
F4 K6B B1 24.9(4) 2_755 2_755 ?
F4 K6B B1 92.0(5) 5_755 2_755 ?
O12 K6B B1 135.4(4) . 2_755 ?
O2 K6B B1 26.5(4) 2_755 2_755 ?
O2 K6B B1 88.8(5) 5_755 2_755 ?
O10 K6B B1 106.8(5) 7_656 2_755 ?
F4 K6B B1 92.0(5) 2_755 5_755 ?
F4 K6B B1 24.9(4) 5_755 5_755 ?
O12 K6B B1 135.4(4) . 5_755 ?
O2 K6B B1 88.8(5) 2_755 5_755 ?
O2 K6B B1 26.5(4) 5_755 5_755 ?
O10 K6B B1 106.8(5) 7_656 5_755 ?
B1 K6B B1 88.0(8) 2_755 5_755 ?
F4 K6B K2 42.8(3) 2_755 5_755 ?
F4 K6B K2 42.8(3) 5_755 5_755 ?
O12 K6B K2 149.7(6) . 5_755 ?
O2 K6B K2 77.4(3) 2_755 5_755 ?
O2 K6B K2 77.4(3) 5_755 5_755 ?
O10 K6B K2 75.0(6) 7_656 5_755 ?
B1 K6B K2 55.9(4) 2_755 5_755 ?
B1 K6B K2 55.9(4) 5_755 5_755 ?
F4 K6B K3 69.3(3) 2_755 5_755 ?
F4 K6B K3 69.3(3) 5_755 5_755 ?
O12 K6B K3 144.7(6) . 5_755 ?
O2 K6B K3 39.7(3) 2_755 5_755 ?
O2 K6B K3 39.7(3) 5_755 5_755 ?
O10 K6B K3 140.6(6) 7_656 5_755 ?
B1 K6B K3 50.1(4) 2_755 5_755 ?
B1 K6B K3 50.1(4) 5_755 5_755 ?
K2 K6B K3 65.54(17) 5_755 5_755 ?
C2 C1 C6 120.0 . . ?
C2 C1 B2 126.6(11) . . ?
C6 C1 B2 113.3(11) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 K1 86.2(4) . . ?
C3 C2 K1 120.1(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
K1 C2 H2 64.2 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 O4 108.5(10) . . ?
C5 C4 O4 131.0(10) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 Cl1 129.1(7) . . ?
C4 C5 Cl1 110.5(7) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 Si1 127.1(7) . . ?
C1 C6 Si1 112.9(7) . . ?
C13 C8 C9 123.3(19) . . ?
C13 C8 H8 118.3 . . ?
C9 C8 H8 118.3 . . ?
C10 C9 C8 115.7(18) . . ?
C10 C9 B1 114.4(17) . . ?
C8 C9 B1 129.7(17) . . ?
C10 C9 K1 124.7(13) . . ?
C8 C9 K1 68.7(10) . . ?
B1 C9 K1 80.0(10) . . ?
C9 C10 C11 124.2(19) . . ?
C9 C10 Si2 103.5(15) . . ?
C11 C10 Si2 132.3(15) . . ?
C12 C11 C10 114.7(18) . . ?
C12 C11 Cl2 131.7(16) . . ?
C10 C11 Cl2 113.6(14) . . ?
C13 C12 C11 127(2) . . ?
C13 C12 O3 130(2) . . ?
C11 C12 O3 102.6(18) . . ?
O2 Si2 C16 110.1(10) . . ?
O2 Si2 C17 108.7(10) . . ?
C16 Si2 C17 109.2(12) . . ?
O2 Si2 C10 96.0(8) . . ?
C16 Si2 C10 116.1(11) . . ?
C17 Si2 C10 115.8(11) . . ?
O2 Si2 K6A 51.3(6) . 5_755 ?
C16 Si2 K6A 113.6(10) . 5_755 ?
C17 Si2 K6A 59.1(9) . 5_755 ?
C10 Si2 K6A 127.7(7) . 5_755 ?
O2 Si2 K3 38.7(5) . . ?
C16 Si2 K3 71.6(9) . . ?
C17 Si2 K3 126.5(9) . . ?
C10 Si2 K3 109.9(6) . . ?
K6A Si2 K3 71.6(3) 5_755 . ?
B1 F4 K6B 106.7(10) . 5_755 ?
B1 F4 K2 107.7(10) . . ?
K6B F4 K2 98.2(4) 5_755 . ?
B1 F3 K1 120.4(11) . . ?
B1 F3 K3 100.9(10) . . ?
K1 F3 K3 114.4(5) . . ?
B1 F3 K2 102.4(10) . . ?
K1 F3 K2 109.6(4) . . ?
K3 F3 K2 107.8(4) . . ?
B1 O2 Si2 113.5(12) . . ?
B1 O2 K3 98.5(10) . . ?
Si2 O2 K3 121.0(6) . . ?
B1 O2 K6B 93.8(10) . 5_755 ?
Si2 O2 K6B 123.9(7) . 5_755 ?
K3 O2 K6B 100.3(4) . 5_755 ?
B1 O2 K6A 120.9(11) . 5_755 ?
Si2 O2 K6A 103.3(7) . 5_755 ?
K3 O2 K6A 100.1(5) . 5_755 ?
C12 O3 H3A 109.5 . . ?
Si2 C17 K6A 88.8(11) . 5_755 ?
Si2 C17 H17A 109.5 . . ?
K6A C17 H17A 64.4 5_755 . ?
Si2 C17 H17B 109.5 . . ?
K6A C17 H17B 161.6 5_755 . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
K6A C17 H17C 60.3 5_755 . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 O4 H4 109.5 . . ?
F4 B1 O2 107.5(15) . . ?
F4 B1 F3 102.3(14) . . ?
O2 B1 F3 109.7(15) . . ?
F4 B1 C9 111.2(16) . . ?
O2 B1 C9 112.5(16) . . ?
F3 B1 C9 113.0(16) . . ?
F4 B1 K6B 48.5(8) . 5_755 ?
O2 B1 K6B 59.7(9) . 5_755 ?
F3 B1 K6B 110.1(12) . 5_755 ?
C9 B1 K6B 135.8(13) . 5_755 ?
F4 B1 K3 115.4(12) . . ?
O2 B1 K3 56.1(9) . . ?
F3 B1 K3 53.6(8) . . ?
C9 B1 K3 133.2(13) . . ?
K6B B1 K3 81.7(5) 5_755 . ?
F4 B1 K2 49.2(8) . . ?
O2 B1 K2 119.4(12) . . ?
F3 B1 K2 53.2(8) . . ?
C9 B1 K2 128.0(12) . . ?
K6B B1 K2 73.0(5) 5_755 . ?
K3 B1 K2 83.0(5) . . ?
F4 B1 K1 118.4(11) . . ?
O2 B1 K1 127.3(12) . . ?
F3 B1 K1 38.6(8) . . ?
C9 B1 K1 74.4(10) . . ?
K6B B1 K1 147.8(7) 5_755 . ?
K3 B1 K1 80.7(5) . . ?
K2 B1 K1 78.2(4) . . ?
F2 B2 F1 105.3(17) . . ?
F2 B2 O1 111.1(18) . . ?
F1 B2 O1 106.8(18) . . ?
F2 B2 C1 117.9(17) . . ?
F1 B2 C1 111.0(16) . . ?
O1 B2 C1 104.3(17) . . ?
F2 B2 K5A 89.6(16) . . ?
F1 B2 K5A 95.0(16) . . ?
O1 B2 K5A 29.2(13) . . ?
C1 B2 K5A 133.2(15) . . ?
F2 B2 K5B 58.1(10) . . ?
F1 B2 K5B 114.0(13) . . ?
O1 B2 K5B 53.4(11) . . ?
C1 B2 K5B 133.9(13) . . ?
F2 B2 K2 115.5(14) . . ?
F1 B2 K2 49.5(9) . . ?
O1 B2 K2 57.8(11) . . ?
C1 B2 K2 126.4(12) . . ?
K5A B2 K2 49.0(12) . . ?
K5B B2 K2 79.2(6) . . ?
F2 B2 K3 47.9(9) . 5_655 ?
F1 B2 K3 57.4(9) . 5_655 ?
O1 B2 K3 123.8(15) . 5_655 ?
C1 B2 K3 131.9(12) . 5_655 ?
K5A B2 K3 94.8(10) . 5_655 ?
K5B B2 K3 82.5(6) . 5_655 ?
K2 B2 K3 83.9(6) . 5_655 ?
F3 K1 F3 111.3(6) 2_655 . ?
F3 K1 F1 71.2(4) 2_655 2_655 ?
F3 K1 F1 72.3(4) . 2_655 ?
F3 K1 F1 72.3(4) 2_655 . ?
F3 K1 F1 71.2(4) . . ?
F1 K1 F1 112.5(5) 2_655 . ?
F3 K1 C8 66.1(4) 2_655 2_655 ?
F3 K1 C8 162.5(4) . 2_655 ?
F1 K1 C8 91.0(4) 2_655 2_655 ?
F1 K1 C8 121.6(4) . 2_655 ?
F3 K1 C2 92.8(3) 2_655 . ?
F3 K1 C2 119.3(3) . . ?
F1 K1 C2 163.4(3) 2_655 . ?
F1 K1 C2 64.6(3) . . ?
C8 K1 C2 78.2(4) 2_655 . ?
F3 K1 C2 119.3(7) 2_655 2_655 ?
F3 K1 C2 92.8(9) . 2_655 ?
F1 K1 C2 64.6(7) 2_655 2_655 ?
F1 K1 C2 163.4(8) . 2_655 ?
C8 K1 C2 75.0(9) 2_655 2_655 ?
C2 K1 C2 123.1(8) . 2_655 ?
F3 K1 C9 46.6(4) 2_655 2_655 ?
F3 K1 C9 157.8(5) . 2_655 ?
F1 K1 C9 94.9(4) 2_655 2_655 ?
F1 K1 C9 98.6(4) . 2_655 ?
C8 K1 C9 23.9(4) 2_655 2_655 ?
C2 K1 C9 70.2(3) . 2_655 ?
C2 K1 C9 97.9(9) 2_655 2_655 ?
F3 K1 C9 157.8(5) 2_655 . ?
F3 K1 C9 46.6(4) . . ?
F1 K1 C9 98.6(4) 2_655 . ?
F1 K1 C9 94.9(4) . . ?
C8 K1 C9 135.2(5) 2_655 . ?
C2 K1 C9 97.9(3) . . ?
C2 K1 C9 70.2(8) 2_655 . ?
C9 K1 C9 155.6(6) 2_655 . ?
F3 K1 B1 132.3(5) 2_655 . ?
F3 K1 B1 21.0(4) . . ?
F1 K1 B1 83.7(4) 2_655 . ?
F1 K1 B1 81.5(4) . . ?
C8 K1 B1 156.4(5) 2_655 . ?
C2 K1 B1 111.2(4) . . ?
C2 K1 B1 81.9(9) 2_655 . ?
C9 K1 B1 178.5(5) 2_655 . ?
C9 K1 B1 25.6(5) . . ?
F3 K1 B1 21.0(4) 2_655 2_655 ?
F3 K1 B1 132.3(5) . 2_655 ?
F1 K1 B1 81.5(4) 2_655 2_655 ?
F1 K1 B1 83.7(4) . 2_655 ?
C8 K1 B1 46.3(5) 2_655 2_655 ?
C2 K1 B1 81.9(4) . 2_655 ?
C2 K1 B1 111.2(8) 2_655 2_655 ?
C9 K1 B1 25.6(5) 2_655 2_655 ?
C9 K1 B1 178.5(5) . 2_655 ?
B1 K1 B1 153.2(7) . 2_655 ?
F3 K1 K2 90.4(3) 2_655 . ?
F3 K1 K2 37.3(3) . . ?
F1 K1 K2 93.1(3) 2_655 . ?
F1 K1 K2 33.8(2) . . ?
C8 K1 K2 153.3(3) 2_655 . ?
C2 K1 K2 91.25(19) . . ?
C2 K1 K2 130.1(8) 2_655 . ?
C9 K1 K2 129.5(3) 2_655 . ?
C9 K1 K2 70.1(3) . . ?
B1 K1 K2 50.2(3) . . ?
B1 K1 K2 108.4(4) 2_655 . ?
F1 K2 F1 74.7(5) . 6 ?
F1 K2 K5A 82.8(11) . . ?
F1 K2 K5A 82.8(11) 6 . ?
F1 K2 F4 97.8(3) . . ?
F1 K2 F4 153.6(4) 6 . ?
K5A K2 F4 121.9(10) . . ?
F1 K2 F4 153.6(4) . 6 ?
F1 K2 F4 97.8(3) 6 6 ?
K5A K2 F4 121.9(10) . 6 ?
F4 K2 F4 77.7(5) . 6 ?
F1 K2 F3 107.6(4) . 6 ?
F1 K2 F3 66.6(3) 6 6 ?
K5A K2 F3 142.7(5) . 6 ?
F4 K2 F3 92.8(4) . 6 ?
F4 K2 F3 47.6(3) 6 6 ?
F1 K2 F3 66.6(3) . . ?
F1 K2 F3 107.6(4) 6 . ?
K5A K2 F3 142.7(5) . . ?
F4 K2 F3 47.6(3) . . ?
F4 K2 F3 92.8(4) 6 . ?
F3 K2 F3 70.5(5) 6 . ?
F1 K2 O1 48.6(4) . . ?
F1 K2 O1 95.8(4) 6 . ?
K5A K2 O1 42.3(6) . . ?
F4 K2 O1 97.7(4) . . ?
F4 K2 O1 157.2(5) 6 . ?
F3 K2 O1 155.0(5) 6 . ?
F3 K2 O1 100.4(4) . . ?
F1 K2 O1 95.8(4) . 6 ?
F1 K2 O1 48.6(4) 6 6 ?
K5A K2 O1 42.3(6) . 6 ?
F4 K2 O1 157.2(5) . 6 ?
F4 K2 O1 97.7(4) 6 6 ?
F3 K2 O1 100.4(4) 6 6 ?
F3 K2 O1 155.0(5) . 6 ?
O1 K2 O1 77.9(7) . 6 ?
F1 K2 B2 82.9(5) . 6 ?
F1 K2 B2 23.9(5) 6 6 ?
K5A K2 B2 61.1(10) . 6 ?
F4 K2 B2 177.0(5) . 6 ?
F4 K2 B2 100.4(5) 6 6 ?
F3 K2 B2 84.2(5) 6 6 ?
F3 K2 B2 130.6(5) . 6 ?
O1 K2 B2 85.0(6) . 6 ?
O1 K2 B2 24.8(5) 6 6 ?
F1 K2 B2 23.9(5) . . ?
F1 K2 B2 82.9(5) 6 . ?
K5A K2 B2 61.1(10) . . ?
F4 K2 B2 100.4(5) . . ?
F4 K2 B2 177.0(5) 6 . ?
F3 K2 B2 130.6(5) 6 . ?
F3 K2 B2 84.2(5) . . ?
O1 K2 B2 24.8(5) . . ?
O1 K2 B2 85.0(6) 6 . ?
B2 K2 B2 81.5(8) 6 . ?
F1 K2 B1 82.5(4) . . ?
F1 K2 B1 131.4(5) 6 . ?
K5A K2 B1 136.4(6) . . ?
F4 K2 B1 23.2(4) . . ?
F4 K2 B1 84.3(4) 6 . ?
F3 K2 B1 81.0(4) 6 . ?
F3 K2 B1 24.4(4) . . ?
O1 K2 B1 100.2(5) . . ?
O1 K2 B1 178.1(5) 6 . ?
B2 K2 B1 154.9(6) 6 . ?
B2 K2 B1 93.1(5) . . ?
F2 K3 F2 75.2(6) 5_655 2_655 ?
F2 K3 F3 150.4(5) 5_655 . ?
F2 K3 F3 98.1(4) 2_655 . ?
F2 K3 F3 98.1(4) 5_655 6 ?
F2 K3 F3 150.4(5) 2_655 6 ?
F3 K3 F3 73.2(5) . 6 ?
F2 K3 O2 157.6(4) 5_655 . ?
F2 K3 O2 98.8(4) 2_655 . ?
F3 K3 O2 50.9(4) . . ?
F3 K3 O2 97.1(4) 6 . ?
F2 K3 O2 98.8(4) 5_655 6 ?
F2 K3 O2 157.6(4) 2_655 6 ?
F3 K3 O2 97.1(4) . 6 ?
F3 K3 O2 50.9(4) 6 6 ?
O2 K3 O2 78.4(5) . 6 ?
F2 K3 F1 47.4(3) 5_655 5_655 ?
F2 K3 F1 90.3(4) 2_655 5_655 ?
F3 K3 F1 104.9(4) . 5_655 ?
F3 K3 F1 65.8(3) 6 5_655 ?
O2 K3 F1 155.0(4) . 5_655 ?
O2 K3 F1 101.5(3) 6 5_655 ?
F2 K3 F1 90.3(4) 5_655 2_655 ?
F2 K3 F1 47.4(3) 2_655 2_655 ?
F3 K3 F1 65.8(3) . 2_655 ?
F3 K3 F1 104.9(4) 6 2_655 ?
O2 K3 F1 101.5(3) . 2_655 ?
O2 K3 F1 155.0(4) 6 2_655 ?
F1 K3 F1 67.9(4) 5_655 2_655 ?
F2 K3 O8 59.1(4) 5_655 . ?
F2 K3 O8 59.1(4) 2_655 . ?
F3 K3 O8 141.6(3) . . ?
F3 K3 O8 141.6(3) 6 . ?
O2 K3 O8 99.1(5) . . ?
O2 K3 O8 99.1(5) 6 . ?
F1 K3 O8 105.6(5) 5_655 . ?
F1 K3 O8 105.6(5) 2_655 . ?
F2 K3 B1 99.7(5) 5_655 6 ?
F2 K3 B1 173.8(5) 2_655 6 ?
F3 K3 B1 84.4(5) . 6 ?
F3 K3 B1 25.4(4) 6 6 ?
O2 K3 B1 87.2(5) . 6 ?
O2 K3 B1 25.5(4) 6 6 ?
F1 K3 B1 83.6(4) 5_655 6 ?
F1 K3 B1 130.0(4) 2_655 6 ?
O8 K3 B1 121.6(5) . 6 ?
F2 K3 B1 173.8(5) 5_655 . ?
F2 K3 B1 99.7(5) 2_655 . ?
F3 K3 B1 25.4(4) . . ?
F3 K3 B1 84.4(5) 6 . ?
O2 K3 B1 25.5(4) . . ?
O2 K3 B1 87.2(5) 6 . ?
F1 K3 B1 130.0(4) 5_655 . ?
F1 K3 B1 83.6(4) 2_655 . ?
O8 K3 B1 121.6(5) . . ?
B1 K3 B1 85.0(7) 6 . ?
F2 K3 B2 23.0(5) 5_655 5_655 ?
F2 K3 B2 82.4(5) 2_655 5_655 ?
F3 K3 B2 128.8(5) . 5_655 ?
F3 K3 B2 81.8(5) 6 5_655 ?
O2 K3 B2 178.8(5) . 5_655 ?
O2 K3 B2 100.6(5) 6 5_655 ?
F1 K3 B2 24.4(4) 5_655 5_655 ?
F1 K3 B2 79.1(5) 2_655 5_655 ?
O8 K3 B2 81.7(6) . 5_655 ?
B1 K3 B2 91.6(5) 6 5_655 ?
B1 K3 B2 154.2(6) . 5_655 ?
K6A O12 K6A 96.2(12) . 5_755 ?
C12 C13 C8 115(2) . . ?
C12 C13 H13 122.3 . . ?
C8 C13 H13 122.3 . . ?
C6 Si1 O1 94.2(7) . . ?
C6 Si1 C15 111.9(8) . . ?
O1 Si1 C15 108.1(9) . . ?
C6 Si1 C14 116.7(7) . . ?
O1 Si1 C14 112.1(9) . . ?
C15 Si1 C14 112.3(8) . . ?
C6 Si1 K5A 129.8(12) . . ?
O1 Si1 K5A 36.0(13) . . ?
C15 Si1 K5A 87.7(13) . . ?
C14 Si1 K5A 94.7(13) . . ?
C6 Si1 K5B 113.2(5) . . ?
O1 Si1 K5B 37.6(6) . . ?
C15 Si1 K5B 70.9(7) . . ?
C14 Si1 K5B 122.7(7) . . ?
Si1 C14 H12A 109.5 . . ?
Si1 C14 H12B 109.5 . . ?
H12A C14 H12B 109.5 . . ?
Si1 C14 H12C 109.5 . . ?
H12A C14 H12C 109.5 . . ?
H12B C14 H12C 109.5 . . ?
B2 O1 Si1 115.1(15) . . ?
B2 O1 K5A 131(2) . . ?
Si1 O1 K5A 113.4(18) . . ?
B2 O1 K5B 101.6(13) . . ?
Si1 O1 K5B 119.2(9) . . ?
B2 O1 K2 97.4(13) . . ?
Si1 O1 K2 120.4(8) . . ?
K5A O1 K2 64.4(18) . . ?
K5B O1 K2 99.2(6) . . ?
Si1 C15 H13A 109.5 . . ?
Si1 C15 H13B 109.5 . . ?
H13A C15 H13B 109.5 . . ?
Si1 C15 H13C 109.5 . . ?
H13A C15 H13C 109.5 . . ?
H13B C15 H13C 109.5 . . ?
B2 F1 K1 121.9(11) . . ?
B2 F1 K2 106.7(11) . . ?
K1 F1 K2 112.6(4) . . ?
B2 F1 K3 98.1(11) . 5_655 ?
K1 F1 K3 107.4(4) . 5_655 ?
K2 F1 K3 108.6(4) . 5_655 ?
B2 F2 K3 109.1(12) . 5_655 ?
B2 F2 K5B 96.9(12) . . ?
K3 F2 K5B 107.1(5) 5_655 . ?

_refine_diff_density_max         1.482
_refine_diff_density_min         -2.189
_refine_diff_density_rms         0.299

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
