# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_gp58
_database_code_depnum_ccdc_archive 'CCDC 1046949'
loop_
_audit_author_name
_audit_author_address
'Mohan Gopalakrishnan'
;Karpagam academy of Higher Hducation
India
;
_audit_update_record             
;
2019-06-07 deposited with the CCDC.	2019-06-12 downloaded from the CCDC.
;
_audit_creation_date             2014-12-04
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.10.22 svn.r3046 for OlexSys, GUI svn.r4928)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H28 B2 F2 O4 Si2'
_chemical_formula_sum            'C36 H28 B2 F2 O4 Si2'
_chemical_formula_weight         640.38
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.543(3)
_cell_length_b                   9.812(3)
_cell_length_c                   11.326(4)
_cell_angle_alpha                112.596(4)
_cell_angle_beta                 108.635(3)
_cell_angle_gamma                91.223(4)
_cell_volume                     819.1(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4480
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      27.363
_cell_measurement_theta_min      2.280
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.915
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0809 before and 0.0461 after correction.
The Ratio of minimum to maximum transmission is 0.7796.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.56
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9545
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.083
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3159
_reflns_number_total             3690
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT/XS in Bruker APEX2'
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3690
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+0.2670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1053
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C6(H6), C2(H2), C5(H5), C18(H18), C15(H15), C3(H3), C12(H12),
 C17(H17), C16(H16), C8(H8), C11(H11), C10(H10), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Si1 Si 0.89900(5) 0.53989(4) 0.33068(4) 0.01889(12) Uani 1 1 d . . . . .
O2 O 0.79143(12) 0.46935(12) 0.39432(11) 0.0267(2) Uani 1 1 d . . . . .
F1 F 0.13656(12) 0.10892(13) 0.37165(11) 0.0480(3) Uani 1 1 d . . . . .
O1 O 0.91490(12) 0.37513(11) 0.56152(10) 0.0253(2) Uani 1 1 d . . . . .
C1 C 0.60316(17) 0.30774(15) 0.43735(14) 0.0204(3) Uani 1 1 d . . . . .
C14 C 0.86113(18) 0.82654(16) 0.32501(15) 0.0236(3) Uani 1 1 d . . . . .
H14 H 0.9746 0.8589 0.3850 0.028 Uiso 1 1 calc R . . . .
C13 C 0.78683(17) 0.67915(15) 0.27992(14) 0.0200(3) Uani 1 1 d . . . . .
C6 C 0.58207(18) 0.23219(17) 0.51468(15) 0.0255(3) Uani 1 1 d . . . . .
H6 H 0.6775 0.2269 0.5836 0.031 Uiso 1 1 calc R . . . .
C2 C 0.46119(18) 0.31175(17) 0.33540(15) 0.0265(3) Uani 1 1 d . . . . .
H2 H 0.4728 0.3622 0.2811 0.032 Uiso 1 1 calc R . . . .
C7 C 0.9186(2) 0.38463(18) 0.18065(15) 0.0304(3) Uani 1 1 d . . . . .
C5 C 0.42593(19) 0.16463(18) 0.49388(17) 0.0300(3) Uani 1 1 d . . . . .
H5 H 0.4125 0.1143 0.5477 0.036 Uiso 1 1 calc R . . . .
C18 C 0.62054(19) 0.63552(17) 0.19018(16) 0.0291(3) Uani 1 1 d . . . . .
H18 H 0.5677 0.5351 0.1566 0.035 Uiso 1 1 calc R . . . .
C15 C 0.7719(2) 0.92701(18) 0.28370(18) 0.0311(3) Uani 1 1 d . . . . .
H15 H 0.8245 1.0271 0.3155 0.037 Uiso 1 1 calc R . . . .
C3 C 0.30366(19) 0.24373(19) 0.31166(17) 0.0327(4) Uani 1 1 d . . . . .
H3 H 0.2075 0.2460 0.2416 0.039 Uiso 1 1 calc R . . . .
C4 C 0.29126(18) 0.17327(18) 0.39244(16) 0.0298(3) Uani 1 1 d . . . . .
C12 C 0.8298(2) 0.24099(19) 0.12690(18) 0.0393(4) Uani 1 1 d . . . . .
H12 H 0.7583 0.2196 0.1690 0.047 Uiso 1 1 calc R . . . .
C17 C 0.5308(2) 0.73564(19) 0.14898(18) 0.0365(4) Uani 1 1 d . . . . .
H17 H 0.4176 0.7039 0.0883 0.044 Uiso 1 1 calc R . . . .
B1 B 0.77895(19) 0.38850(17) 0.46604(16) 0.0197(3) Uani 1 1 d . . . . .
C16 C 0.6069(2) 0.88166(19) 0.19655(18) 0.0355(4) Uani 1 1 d . . . . .
H16 H 0.5457 0.9508 0.1693 0.043 Uiso 1 1 calc R . . . .
C8 C 1.0215(3) 0.4113(2) 0.1160(2) 0.0491(5) Uani 1 1 d . . . . .
H8 H 1.0829 0.5088 0.1506 0.059 Uiso 1 1 calc R . . . .
C11 C 0.8445(3) 0.1282(2) 0.0120(2) 0.0580(7) Uani 1 1 d . . . . .
H11 H 0.7832 0.0304 -0.0239 0.070 Uiso 1 1 calc R . . . .
C10 C 0.9476(4) 0.1581(3) -0.0494(2) 0.0678(8) Uani 1 1 d . . . . .
H10 H 0.9572 0.0808 -0.1278 0.081 Uiso 1 1 calc R . . . .
C9 C 1.0365(4) 0.2980(3) 0.0013(2) 0.0688(8) Uani 1 1 d . . . . .
H9 H 1.1081 0.3180 -0.0414 0.083 Uiso 1 1 calc R . . . .


_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
Si1 O2 1.6195(11) . ?
Si1 O1 1.6229(11) 2_766 ?
Si1 C13 1.8502(14) . ?
Si1 C7 1.8547(17) . ?
O2 B1 1.3592(18) . ?
F1 C4 1.3609(17) . ?
O1 Si1 1.6229(11) 2_766 ?
O1 B1 1.3595(18) . ?
C1 C6 1.394(2) . ?
C1 C2 1.396(2) . ?
C1 B1 1.558(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.393(2) . ?
C14 C15 1.389(2) . ?
C13 C18 1.397(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.384(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(2) . ?
C7 C12 1.390(3) . ?
C7 C8 1.388(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.373(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.388(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.392(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.382(2) . ?
C16 H16 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.394(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.372(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.364(4) . ?
C9 H9 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
O2 Si1 O1 113.12(6) . 2_766 ?
O2 Si1 C13 108.41(6) . . ?
O2 Si1 C7 107.82(7) . . ?
O1 Si1 C13 107.57(6) 2_766 . ?
O1 Si1 C7 108.85(7) 2_766 . ?
C13 Si1 C7 111.10(7) . . ?
B1 O2 Si1 150.41(10) . . ?
B1 O1 Si1 142.64(10) . 2_766 ?
C6 C1 C2 117.90(13) . . ?
C6 C1 B1 121.10(13) . . ?
C2 C1 B1 120.98(13) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C15 C14 C13 121.07(14) . . ?
C14 C13 Si1 123.15(11) . . ?
C14 C13 C18 117.66(13) . . ?
C18 C13 Si1 119.18(11) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 C1 121.82(14) . . ?
C5 C6 H6 119.1 . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.39(14) . . ?
C3 C2 H2 119.3 . . ?
C12 C7 Si1 122.33(14) . . ?
C8 C7 Si1 119.80(14) . . ?
C8 C7 C12 117.85(16) . . ?
C6 C5 H5 121.3 . . ?
C4 C5 C6 117.38(15) . . ?
C4 C5 H5 121.3 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.45(14) . . ?
C17 C18 H18 119.3 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.13(15) . . ?
C16 C15 H15 119.9 . . ?
C2 C3 H3 121.1 . . ?
C4 C3 C2 117.79(14) . . ?
C4 C3 H3 121.1 . . ?
F1 C4 C5 118.15(15) . . ?
F1 C4 C3 118.14(14) . . ?
C3 C4 C5 123.71(14) . . ?
C7 C12 H12 119.7 . . ?
C7 C12 C11 120.7(2) . . ?
C11 C12 H12 119.7 . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.69(15) . . ?
C16 C17 H17 120.2 . . ?
O2 B1 O1 122.17(13) . . ?
O2 B1 C1 118.93(12) . . ?
O1 B1 C1 118.90(13) . . ?
C15 C16 C17 119.99(14) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.3(2) . . ?
C9 C8 H8 119.3 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.54(19) . . ?
C9 C10 H10 119.7 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 O2 B1 O1 25.9(3) . . . . ?
Si1 O2 B1 C1 -153.82(16) . . . . ?
Si1 O1 B1 O2 27.7(3) 2_766 . . . ?
Si1 O1 B1 C1 -152.62(12) 2_766 . . . ?
Si1 C13 C18 C17 179.97(13) . . . . ?
Si1 C7 C12 C11 178.35(12) . . . . ?
Si1 C7 C8 C9 -178.65(16) . . . . ?
O2 Si1 C13 C14 125.85(12) . . . . ?
O2 Si1 C13 C18 -55.37(13) . . . . ?
O2 Si1 C7 C12 9.14(14) . . . . ?
O2 Si1 C7 C8 -172.65(13) . . . . ?
O1 Si1 O2 B1 -46.9(2) 2_766 . . . ?
O1 Si1 C13 C14 3.20(14) 2_766 . . . ?
O1 Si1 C13 C18 -178.01(11) 2_766 . . . ?
O1 Si1 C7 C12 132.20(13) 2_766 . . . ?
O1 Si1 C7 C8 -49.58(15) 2_766 . . . ?
C1 C6 C5 C4 0.7(2) . . . . ?
C1 C2 C3 C4 0.6(2) . . . . ?
C14 C13 C18 C17 -1.2(2) . . . . ?
C14 C15 C16 C17 -0.8(3) . . . . ?
C13 Si1 O2 B1 -166.2(2) . . . . ?
C13 Si1 C7 C12 -109.53(13) . . . . ?
C13 Si1 C7 C8 68.69(15) . . . . ?
C13 C14 C15 C16 0.0(2) . . . . ?
C13 C18 C17 C16 0.4(3) . . . . ?
C6 C1 C2 C3 0.3(2) . . . . ?
C6 C1 B1 O2 -175.49(13) . . . . ?
C6 C1 B1 O1 4.8(2) . . . . ?
C6 C5 C4 F1 -179.26(13) . . . . ?
C6 C5 C4 C3 0.3(3) . . . . ?
C2 C1 C6 C5 -1.0(2) . . . . ?
C2 C1 B1 O2 3.0(2) . . . . ?
C2 C1 B1 O1 -176.65(13) . . . . ?
C2 C3 C4 F1 178.65(14) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C7 Si1 O2 B1 73.5(2) . . . . ?
C7 Si1 C13 C14 -115.84(13) . . . . ?
C7 Si1 C13 C18 62.94(14) . . . . ?
C7 C12 C11 C10 0.0(3) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C18 C17 C16 C15 0.6(3) . . . . ?
C15 C14 C13 Si1 179.78(11) . . . . ?
C15 C14 C13 C18 1.0(2) . . . . ?
C12 C7 C8 C9 -0.3(3) . . . . ?
C12 C11 C10 C9 0.1(3) . . . . ?
B1 C1 C6 C5 177.57(14) . . . . ?
B1 C1 C2 C3 -178.21(14) . . . . ?
C8 C7 C12 C11 0.1(2) . . . . ?
C11 C10 C9 C8 -0.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_gp59
_database_code_depnum_ccdc_archive 'CCDC 1046953'
loop_
_audit_author_name
_audit_author_address
'Mohan Gopalakrishnan'
;Karpagam academy of Higher Hducation
India
;
_audit_update_record             
;
2019-06-07 deposited with the CCDC.	2019-06-12 downloaded from the CCDC.
;
_audit_creation_date             2014-12-04
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.10.22 svn.r3046 for OlexSys, GUI svn.r4928)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H28 B2 N2 O4 Si2'
_chemical_formula_sum            'C38 H28 B2 N2 O4 Si2'
_chemical_formula_weight         654.42
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.287(2)
_cell_length_b                   10.295(3)
_cell_length_c                   11.708(3)
_cell_angle_alpha                66.834(3)
_cell_angle_beta                 71.199(3)
_cell_angle_gamma                82.142(3)
_cell_volume                     869.3(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3309
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      27.582
_cell_measurement_theta_min      2.319
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1410 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.7171.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9085
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.588
_diffrn_reflns_theta_min         1.980
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3315
_reflns_number_total             3923
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT/XS in Bruker APEX2'
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3923
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+0.2636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1091
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Si1 Si 0.09588(5) 0.48254(4) 0.31989(4) 0.01796(12) Uani 1 1 d . . . . .
O1 O 0.06925(13) 0.60426(11) 0.56902(10) 0.0236(2) Uani 1 1 d . . . . .
O2 O 0.18833(13) 0.57241(12) 0.36759(10) 0.0253(3) Uani 1 1 d . . . . .
N1 N 0.9444(2) 0.9415(2) 0.34976(16) 0.0552(5) Uani 1 1 d . . . . .
C1 C 0.35978(18) 0.70387(15) 0.42939(14) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.37589(19) 0.75597(16) 0.51855(14) 0.0229(3) Uani 1 1 d . . . . .
H2 H 0.2831 0.7474 0.5943 0.027 Uiso 1 1 calc R . . . .
C3 C 0.5240(2) 0.81985(17) 0.49908(15) 0.0254(3) Uani 1 1 d . . . . .
H3 H 0.5333 0.8540 0.5611 0.031 Uiso 1 1 calc R . . . .
C4 C 0.65956(19) 0.83352(16) 0.38712(15) 0.0241(3) Uani 1 1 d . . . . .
C5 C 0.6457(2) 0.78595(17) 0.29510(16) 0.0267(4) Uani 1 1 d . . . . .
H5 H 0.7371 0.7976 0.2180 0.032 Uiso 1 1 calc R . . . .
C6 C 0.49696(19) 0.72141(17) 0.31704(15) 0.0254(3) Uani 1 1 d . . . . .
H6 H 0.4876 0.6882 0.2544 0.030 Uiso 1 1 calc R . . . .
C7 C 0.8174(2) 0.89558(19) 0.36686(16) 0.0339(4) Uani 1 1 d . . . . .
C8 C 0.25183(18) 0.35349(15) 0.27037(13) 0.0193(3) Uani 1 1 d . . . . .
C9 C 0.4170(2) 0.39821(16) 0.19078(15) 0.0255(3) Uani 1 1 d . . . . .
H9 H 0.4489 0.4925 0.1678 0.031 Uiso 1 1 calc R . . . .
C10 C 0.5347(2) 0.30698(18) 0.14504(16) 0.0311(4) Uani 1 1 d . . . . .
H10 H 0.6462 0.3387 0.0913 0.037 Uiso 1 1 calc R . . . .
C11 C 0.4885(2) 0.16899(18) 0.17835(17) 0.0308(4) Uani 1 1 d . . . . .
H11 H 0.5686 0.1065 0.1469 0.037 Uiso 1 1 calc R . . . .
C12 C 0.3271(2) 0.12250(17) 0.25672(16) 0.0283(4) Uani 1 1 d . . . . .
H12 H 0.2962 0.0280 0.2795 0.034 Uiso 1 1 calc R . . . .
C13 C 0.2090(2) 0.21419(16) 0.30261(14) 0.0226(3) Uani 1 1 d . . . . .
H13 H 0.0979 0.1815 0.3566 0.027 Uiso 1 1 calc R . . . .
C14 C 0.02744(19) 0.60934(16) 0.17969(14) 0.0212(3) Uani 1 1 d . . . . .
C15 C 0.0989(2) 0.74368(17) 0.10805(16) 0.0263(3) Uani 1 1 d . . . . .
H15 H 0.1782 0.7739 0.1355 0.032 Uiso 1 1 calc R . . . .
C16 C 0.0556(2) 0.83341(18) -0.00260(17) 0.0336(4) Uani 1 1 d . . . . .
H16 H 0.1064 0.9238 -0.0507 0.040 Uiso 1 1 calc R . . . .
C17 C -0.0607(2) 0.79203(19) -0.04292(17) 0.0359(4) Uani 1 1 d . . . . .
H17 H -0.0906 0.8542 -0.1183 0.043 Uiso 1 1 calc R . . . .
C18 C -0.1340(3) 0.6599(2) 0.02623(18) 0.0371(4) Uani 1 1 d . . . . .
H18 H -0.2142 0.6311 -0.0015 0.045 Uiso 1 1 calc R . . . .
C19 C -0.0896(2) 0.56951(17) 0.13653(16) 0.0296(4) Uani 1 1 d . . . . .
H19 H -0.1399 0.4788 0.1835 0.036 Uiso 1 1 calc R . . . .
B1 B 0.1966(2) 0.62313(17) 0.45662(16) 0.0185(3) 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
Si1 O1 1.6234(11) 2_566 ?
Si1 O2 1.6221(11) . ?
Si1 C8 1.8507(15) . ?
Si1 C14 1.8525(16) . ?
O1 Si1 1.6234(11) 2_566 ?
O1 B1 1.3576(19) . ?
O2 B1 1.359(2) . ?
N1 C7 1.139(2) . ?
C1 C2 1.395(2) . ?
C1 C6 1.400(2) . ?
C1 B1 1.563(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(2) . ?
C4 C5 1.387(2) . ?
C4 C7 1.444(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(2) . ?
C6 H6 0.9500 . ?
C8 C9 1.402(2) . ?
C8 C13 1.397(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(2) . ?
C14 C19 1.397(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(2) . ?
C19 H19 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
O1 Si1 C8 107.90(7) 2_566 . ?
O1 Si1 C14 108.80(7) 2_566 . ?
O2 Si1 O1 113.82(6) . 2_566 ?
O2 Si1 C8 108.48(7) . . ?
O2 Si1 C14 107.36(7) . . ?
C8 Si1 C14 110.48(7) . . ?
B1 O1 Si1 150.07(11) . 2_566 ?
B1 O2 Si1 151.89(10) . . ?
C2 C1 C6 117.95(14) . . ?
C2 C1 B1 121.02(13) . . ?
C6 C1 B1 120.98(14) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.42(14) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.21(15) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C7 120.16(16) . . ?
C5 C4 C3 120.66(14) . . ?
C5 C4 C7 119.17(15) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.15(14) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.58(15) . . ?
C5 C6 H6 119.2 . . ?
N1 C7 C4 178.0(2) . . ?
C9 C8 Si1 119.26(11) . . ?
C13 C8 Si1 122.57(11) . . ?
C13 C8 C9 118.05(14) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.08(15) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.65(15) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.32(15) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.97(15) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 119.5 . . ?
C12 C13 C8 120.92(14) . . ?
C12 C13 H13 119.5 . . ?
C15 C14 Si1 121.67(12) . . ?
C19 C14 Si1 120.50(12) . . ?
C19 C14 C15 117.68(14) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.92(16) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.33(16) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.07(16) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.62(18) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 H19 119.3 . . ?
C18 C19 C14 121.37(16) . . ?
C18 C19 H19 119.3 . . ?
O1 B1 O2 122.29(14) . . ?
O1 B1 C1 118.96(14) . . ?
O2 B1 C1 118.74(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 O1 B1 O2 22.1(3) 2_566 . . . ?
Si1 O1 B1 C1 -156.94(16) 2_566 . . . ?
Si1 O2 B1 O1 -5.0(3) . . . . ?
Si1 O2 B1 C1 174.02(17) . . . . ?
Si1 C8 C9 C10 -176.11(13) . . . . ?
Si1 C8 C13 C12 175.95(12) . . . . ?
Si1 C14 C15 C16 175.10(12) . . . . ?
Si1 C14 C19 C18 -175.67(13) . . . . ?
O1 Si1 O2 B1 -6.4(3) 2_566 . . . ?
O1 Si1 C8 C9 -169.79(12) 2_566 . . . ?
O1 Si1 C8 C13 14.18(14) 2_566 . . . ?
O1 Si1 C14 C15 143.09(12) 2_566 . . . ?
O1 Si1 C14 C19 -41.44(14) 2_566 . . . ?
O2 Si1 C8 C9 -46.04(13) . . . . ?
O2 Si1 C8 C13 137.93(12) . . . . ?
O2 Si1 C14 C15 19.48(14) . . . . ?
O2 Si1 C14 C19 -165.04(12) . . . . ?
C1 C2 C3 C4 0.6(2) . . . . ?
C2 C1 C6 C5 1.1(2) . . . . ?
C2 C1 B1 O1 0.1(2) . . . . ?
C2 C1 B1 O2 -178.93(14) . . . . ?
C2 C3 C4 C5 1.1(2) . . . . ?
C2 C3 C4 C7 -177.94(15) . . . . ?
C3 C4 C5 C6 -1.6(2) . . . . ?
C4 C5 C6 C1 0.5(2) . . . . ?
C6 C1 C2 C3 -1.7(2) . . . . ?
C6 C1 B1 O1 177.67(14) . . . . ?
C6 C1 B1 O2 -1.4(2) . . . . ?
C7 C4 C5 C6 177.43(15) . . . . ?
C8 Si1 O2 B1 -126.5(2) . . . . ?
C8 Si1 C14 C15 -98.64(13) . . . . ?
C8 Si1 C14 C19 76.84(14) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C8 C13 C12 -0.1(2) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 C13 0.2(3) . . . . ?
C11 C12 C13 C8 0.0(2) . . . . ?
C13 C8 C9 C10 0.1(2) . . . . ?
C14 Si1 O2 B1 114.1(2) . . . . ?
C14 Si1 C8 C9 71.39(14) . . . . ?
C14 Si1 C8 C13 -104.64(13) . . . . ?
C14 C15 C16 C17 0.8(2) . . . . ?
C15 C14 C19 C18 0.0(2) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C17 C18 C19 C14 0.2(3) . . . . ?
C19 C14 C15 C16 -0.5(2) . . . . ?
B1 C1 C2 C3 175.96(14) . . . . ?
B1 C1 C6 C5 -176.49(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_gp79
_database_code_depnum_ccdc_archive 'CCDC 1402891'
loop_
_audit_author_name
_audit_author_address
'Mohan Gopalakrishnan'
;Karpagam academy of Higher Hducation
India
;
_audit_update_record             
;
2019-06-07 deposited with the CCDC.	2019-06-12 downloaded from the CCDC.
;
_audit_creation_date             2019-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H26 B2 F4 O4 Si2'
_chemical_formula_sum            'C36 H26 B2 F4 O4 Si2'
_chemical_formula_weight         676.37
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.562(3)
_cell_length_b                   9.842(3)
_cell_length_c                   11.327(4)
_cell_angle_alpha                112.813(3)
_cell_angle_beta                 108.804(3)
_cell_angle_gamma                90.983(3)
_cell_volume                     821.8(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4809
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      27.459
_cell_measurement_theta_min      2.276
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.1380 before and 0.0638 after correction. The Ratio of minimum to maximum transmission is 0.6710. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.52
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9465
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         2.088
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3222
_reflns_number_total             3702
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT/XS in Bruker APEX2'
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3702
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+0.2476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1153
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(F1A)=Sof(H6)=1-FVAR(1)
 Sof(F1)=Sof(H2)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'XT/SHELXT (Bruker, 2013)'
_atom_sites_solution_secondary   'XT/SHELXT (Bruker, 2013)'
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
Si1 Si 0.10313(5) 0.45858(4) 0.66783(4) 0.01891(13) Uani 1 1 d . . . . .
F1A F 0.5358(5) 0.6433(6) 0.7612(5) 0.0552(16) Uani 0.268(3) 1 d . . P A 2
F1 F 0.29022(16) 0.78066(17) 0.38607(15) 0.0409(5) Uani 0.732(3) 1 d . . P A 1
F2 F 0.86321(12) 0.89183(13) 0.62799(11) 0.0450(3) Uani 1 1 d . . . . .
O1 O 0.08031(12) 0.62711(11) 0.44538(11) 0.0256(2) Uani 1 1 d . . . . .
O2 O 0.21458(13) 0.53156(12) 0.60875(11) 0.0280(3) Uani 1 1 d . . . . .
C1 C 0.39521(17) 0.69380(15) 0.56256(14) 0.0207(3) Uani 1 1 d . . . . .
C2 C 0.53899(19) 0.69285(17) 0.66511(16) 0.0272(3) Uani 1 1 d . . . . .
H2 H 0.528061 0.644060 0.720476 0.033 Uiso 0.732(3) 1 calc R . P A 1
C3 C 0.6967(2) 0.75973(19) 0.68983(17) 0.0315(4) Uani 1 1 d . . . . .
H3 H 0.792361 0.758216 0.760824 0.038 Uiso 1 1 calc R . . . .
C4 C 0.70928(19) 0.82831(17) 0.60758(17) 0.0295(3) Uani 1 1 d . . . . .
C5 C 0.57482(19) 0.83519(17) 0.50494(17) 0.0292(3) Uani 1 1 d . . . . .
H5 H 0.587320 0.883717 0.449795 0.035 Uiso 1 1 calc R . . . .
C6 C 0.42023(19) 0.76794(16) 0.48584(15) 0.0246(3) Uani 1 1 d . . . . .
H6 H 0.325234 0.772568 0.416110 0.030 Uiso 0.268(3) 1 calc R . P A 2
C7 C 0.0781(2) 0.61222(17) 0.81662(15) 0.0289(3) Uani 1 1 d . . . . .
C8 C 0.1662(2) 0.75721(18) 0.87340(18) 0.0386(4) Uani 1 1 d . . . . .
H8 H 0.238814 0.780157 0.833201 0.046 Uiso 1 1 calc R . . . .
C9 C 0.1485(3) 0.8682(2) 0.9882(2) 0.0558(6) Uani 1 1 d . . . . .
H9 H 0.208781 0.966293 1.025811 0.067 Uiso 1 1 calc R . . . .
C10 C 0.0434(4) 0.8356(3) 1.0474(2) 0.0639(8) Uani 1 1 d . . . . .
H10 H 0.032531 0.911386 1.126278 0.077 Uiso 1 1 calc R . . . .
C11 C -0.0455(4) 0.6943(3) 0.9929(2) 0.0624(7) Uani 1 1 d . . . . .
H11 H -0.118707 0.672773 1.033253 0.075 Uiso 1 1 calc R . . . .
C12 C -0.0278(3) 0.5824(2) 0.87760(19) 0.0453(5) Uani 1 1 d . . . . .
H12 H -0.088952 0.484694 0.840484 0.054 Uiso 1 1 calc R . . . .
C13 C 0.21535(18) 0.31948(15) 0.71961(14) 0.0203(3) Uani 1 1 d . . . . .
C14 C 0.13983(18) 0.17254(16) 0.67537(15) 0.0236(3) Uani 1 1 d . . . . .
H14 H 0.025930 0.140908 0.616400 0.028 Uiso 1 1 calc R . . . .
C15 C 0.2295(2) 0.07199(17) 0.71672(18) 0.0311(4) Uani 1 1 d . . . . .
H15 H 0.177112 -0.027774 0.685103 0.037 Uiso 1 1 calc R . . . .
C16 C 0.3949(2) 0.11744(19) 0.80378(19) 0.0364(4) Uani 1 1 d . . . . .
H16 H 0.456101 0.048642 0.831499 0.044 Uiso 1 1 calc R . . . .
C17 C 0.4718(2) 0.26355(19) 0.85080(18) 0.0371(4) Uani 1 1 d . . . . .
H17 H 0.584972 0.295166 0.911405 0.044 Uiso 1 1 calc R . . . .
C18 C 0.3819(2) 0.36310(17) 0.80858(16) 0.0297(3) Uani 1 1 d . . . . .
H18 H 0.434931 0.462842 0.840897 0.036 Uiso 1 1 calc R . . . .
B1 B 0.2205(2) 0.61345(16) 0.53668(16) 0.0198(3) 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
Si1 O1 1.6248(11) 2_566 ?
Si1 O2 1.6233(11) . ?
Si1 C7 1.8551(16) . ?
Si1 C13 1.8563(14) . ?
F1A C2 1.362(4) . ?
F1 C6 1.3548(19) . ?
F2 C4 1.3581(17) . ?
O1 B1 1.3569(19) . ?
O2 B1 1.3617(19) . ?
C1 C2 1.397(2) . ?
C1 C6 1.393(2) . ?
C1 B1 1.564(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(2) . ?
C4 C5 1.372(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(2) . ?
C7 C12 1.392(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(2) . ?
C13 C18 1.397(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(2) . ?
C18 H18 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
O1 Si1 C7 109.27(7) 2_566 . ?
O1 Si1 C13 107.84(6) 2_566 . ?
O2 Si1 O1 112.73(6) . 2_566 ?
O2 Si1 C7 107.60(7) . . ?
O2 Si1 C13 108.18(6) . . ?
C7 Si1 C13 111.26(7) . . ?
B1 O1 Si1 144.42(10) . 2_566 ?
B1 O2 Si1 147.21(10) . . ?
C2 C1 B1 121.04(13) . . ?
C6 C1 C2 115.42(13) . . ?
C6 C1 B1 123.53(13) . . ?
F1A C2 C1 123.4(2) . . ?
F1A C2 C3 113.0(2) . . ?
C1 C2 H2 118.5 . . ?
C3 C2 C1 123.06(15) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 121.4 . . ?
C4 C3 C2 117.30(15) . . ?
C4 C3 H3 121.4 . . ?
F2 C4 C3 118.33(15) . . ?
F2 C4 C5 118.09(15) . . ?
C5 C4 C3 123.57(14) . . ?
C4 C5 H5 121.7 . . ?
C4 C5 C6 116.62(15) . . ?
C6 C5 H5 121.7 . . ?
F1 C6 C1 121.17(14) . . ?
F1 C6 C5 114.81(14) . . ?
C1 C6 H6 118.0 . . ?
C5 C6 C1 124.01(14) . . ?
C5 C6 H6 118.0 . . ?
C8 C7 Si1 122.40(14) . . ?
C12 C7 Si1 119.32(13) . . ?
C12 C7 C8 118.25(16) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.41(18) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.7(2) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 120.9(2) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 Si1 122.98(11) . . ?
C18 C13 Si1 118.96(11) . . ?
C18 C13 C14 118.05(13) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.85(14) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.01(14) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.15(14) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.58(15) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.35(14) . . ?
C17 C18 H18 119.3 . . ?
O1 B1 O2 121.86(13) . . ?
O1 B1 C1 120.14(13) . . ?
O2 B1 C1 118.00(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 O1 B1 O2 -34.8(3) 2_566 . . . ?
Si1 O1 B1 C1 145.66(14) 2_566 . . . ?
Si1 O2 B1 O1 -22.0(3) . . . . ?
Si1 O2 B1 C1 157.53(14) . . . . ?
Si1 C7 C8 C9 -177.64(13) . . . . ?
Si1 C7 C12 C11 177.83(15) . . . . ?
Si1 C13 C14 C15 179.77(11) . . . . ?
Si1 C13 C18 C17 179.90(13) . . . . ?
F1A C2 C3 C4 -172.8(3) . . . . ?
F2 C4 C5 C6 179.27(13) . . . . ?
O1 Si1 O2 B1 45.8(2) 2_566 . . . ?
O1 Si1 C7 C8 -131.67(13) 2_566 . . . ?
O1 Si1 C7 C12 50.46(15) 2_566 . . . ?
O1 Si1 C13 C14 -6.18(14) 2_566 . . . ?
O1 Si1 C13 C18 174.94(12) 2_566 . . . ?
O2 Si1 C7 C8 -8.97(14) . . . . ?
O2 Si1 C7 C12 173.16(13) . . . . ?
O2 Si1 C13 C14 -128.39(12) . . . . ?
O2 Si1 C13 C18 52.74(13) . . . . ?
C1 C2 C3 C4 -0.6(2) . . . . ?
C2 C1 C6 F1 -178.01(14) . . . . ?
C2 C1 C6 C5 1.1(2) . . . . ?
C2 C1 B1 O1 173.93(13) . . . . ?
C2 C1 B1 O2 -5.6(2) . . . . ?
C2 C3 C4 F2 -178.60(13) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C3 C4 C5 C6 -0.2(2) . . . . ?
C4 C5 C6 F1 178.30(14) . . . . ?
C4 C5 C6 C1 -0.8(2) . . . . ?
C6 C1 C2 F1A 171.1(3) . . . . ?
C6 C1 C2 C3 -0.3(2) . . . . ?
C6 C1 B1 O1 -7.2(2) . . . . ?
C6 C1 B1 O2 173.20(13) . . . . ?
C7 Si1 O2 B1 -74.7(2) . . . . ?
C7 Si1 C13 C14 113.63(13) . . . . ?
C7 Si1 C13 C18 -65.25(14) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C8 C7 C12 C11 -0.1(3) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C10 C11 C12 C7 -0.4(3) . . . . ?
C12 C7 C8 C9 0.3(2) . . . . ?
C13 Si1 O2 B1 164.98(18) . . . . ?
C13 Si1 C7 C8 109.36(13) . . . . ?
C13 Si1 C7 C12 -68.50(15) . . . . ?
C13 C14 C15 C16 0.7(2) . . . . ?
C14 C13 C18 C17 1.0(2) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C16 C17 C18 C13 0.0(3) . . . . ?
C18 C13 C14 C15 -1.3(2) . . . . ?
B1 C1 C2 F1A -10.0(3) . . . . ?
B1 C1 C2 C3 178.60(14) . . . . ?
B1 C1 C6 F1 3.1(2) . . . . ?
B1 C1 C6 C5 -177.84(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_gp58a
_database_code_depnum_ccdc_archive 'CCDC 1402889'
loop_
_audit_author_name
_audit_author_address
'Mohan Gopalakrishnan'
;Karpagam academy of Higher Hducation
India
;
_audit_update_record             
;
2019-06-07 deposited with the CCDC.	2019-06-12 downloaded from the CCDC.
;
_audit_creation_date             2015-05-16
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.10.22 svn.r3046 for OlexSys, GUI svn.r4928)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H28 B2 N2 O8 Si2'
_chemical_formula_sum            'C36 H28 B2 N2 O8 Si2'
_chemical_formula_weight         694.40
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.030(3)
_cell_length_b                   10.958(4)
_cell_length_c                   11.633(5)
_cell_angle_alpha                63.517(5)
_cell_angle_beta                 72.042(5)
_cell_angle_gamma                84.943(5)
_cell_volume                     870.2(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8612
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      27.483
_cell_measurement_theta_min      2.671
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.954
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0786 before and 0.0386 after correction.
The Ratio of minimum to maximum transmission is 0.9186.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16230
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         2.051
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3600
_reflns_number_total             3960
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT/XS in Bruker APEX2'
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3960
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0447P)²+0.3057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0900
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Si1 Si 0.10869(4) 0.47855(3) 0.32498(3) 0.01679(9) Uani 1 1 d . . . . .
O1 O 0.21751(11) 0.55321(9) 0.37552(9) 0.02383(19) Uani 1 1 d . . . . .
O2 O 0.07110(11) 0.60218(9) 0.56107(8) 0.02187(19) Uani 1 1 d . . . . .
O3 O 0.98064(12) 0.87526(10) 0.31827(11) 0.0332(2) Uani 1 1 d . . . . .
O4 O 0.81989(13) 1.01244(10) 0.38755(10) 0.0330(2) Uani 1 1 d . . . . .
N1 N 0.83828(14) 0.91388(11) 0.36235(10) 0.0227(2) Uani 1 1 d . . . . .
C1 C 0.38236(15) 0.69388(12) 0.43119(11) 0.0186(2) Uani 1 1 d . . . . .
C2 C 0.53727(16) 0.69806(14) 0.33270(13) 0.0267(3) Uani 1 1 d . . . . .
H2 H 0.5394 0.6515 0.2802 0.032 Uiso 1 1 calc R . . . .
C3 C 0.68805(16) 0.76864(14) 0.30985(13) 0.0261(3) Uani 1 1 d . . . . .
H3 H 0.7938 0.7698 0.2438 0.031 Uiso 1 1 calc R . . . .
C4 C 0.67995(15) 0.83746(12) 0.38616(12) 0.0194(2) Uani 1 1 d . . . . .
C5 C 0.53036(16) 0.83749(12) 0.48388(12) 0.0217(2) Uani 1 1 d . . . . .
H5 H 0.5287 0.8862 0.5343 0.026 Uiso 1 1 calc R . . . .
C6 C 0.38230(15) 0.76406(12) 0.50625(12) 0.0210(2) Uani 1 1 d . . . . .
H6 H 0.2781 0.7614 0.5743 0.025 Uiso 1 1 calc R . . . .
C7 C 0.05286(15) 0.61146(12) 0.17588(11) 0.0202(2) Uani 1 1 d . . . . .
C8 C -0.06770(18) 0.57843(13) 0.12753(13) 0.0278(3) Uani 1 1 d . . . . .
H8 H -0.1193 0.4881 0.1716 0.033 Uiso 1 1 calc R . . . .
C9 C -0.1132(2) 0.67518(15) 0.01627(14) 0.0346(3) Uani 1 1 d . . . . .
H9 H -0.1953 0.6511 -0.0151 0.041 Uiso 1 1 calc R . . . .
C10 C -0.0380(2) 0.80719(15) -0.04863(14) 0.0348(3) Uani 1 1 d . . . . .
H10 H -0.0697 0.8740 -0.1241 0.042 Uiso 1 1 calc R . . . .
C11 C 0.08263(18) 0.84173(14) -0.00382(14) 0.0307(3) Uani 1 1 d . . . . .
H11 H 0.1346 0.9320 -0.0491 0.037 Uiso 1 1 calc R . . . .
C12 C 0.12852(16) 0.74459(13) 0.10765(12) 0.0242(3) Uani 1 1 d . . . . .
H12 H 0.2121 0.7692 0.1375 0.029 Uiso 1 1 calc R . . . .
C13 C 0.24800(15) 0.35311(12) 0.28047(11) 0.0193(2) Uani 1 1 d . . . . .
C14 C 0.18408(16) 0.22182(12) 0.31783(12) 0.0229(2) Uani 1 1 d . . . . .
H14 H 0.0661 0.1932 0.3724 0.027 Uiso 1 1 calc R . . . .
C15 C 0.29011(19) 0.13233(13) 0.27659(14) 0.0284(3) Uani 1 1 d . . . . .
H15 H 0.2451 0.0432 0.3036 0.034 Uiso 1 1 calc R . . . .
C16 C 0.46135(19) 0.17394(15) 0.19611(14) 0.0323(3) Uani 1 1 d . . . . .
H16 H 0.5340 0.1132 0.1676 0.039 Uiso 1 1 calc R . . . .
C17 C 0.52757(18) 0.30404(15) 0.15675(14) 0.0330(3) Uani 1 1 d . . . . .
H17 H 0.6452 0.3324 0.1012 0.040 Uiso 1 1 calc R . . . .
C18 C 0.42156(17) 0.39267(13) 0.19878(13) 0.0264(3) Uani 1 1 d . . . . .
H18 H 0.4676 0.4816 0.1716 0.032 Uiso 1 1 calc R . . . .
B1 B 0.21356(17) 0.61181(13) 0.45737(13) 0.0182(2) 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
Si1 O1 1.6280(9) . ?
Si1 O2 1.6197(10) 2_566 ?
Si1 C7 1.8553(13) . ?
Si1 C13 1.8481(13) . ?
O1 B1 1.3575(15) . ?
O2 Si1 1.6197(10) 2_566 ?
O2 B1 1.3536(15) . ?
O3 N1 1.2231(14) . ?
O4 N1 1.2254(15) . ?
N1 C4 1.4691(15) . ?
C1 C2 1.3952(17) . ?
C1 C6 1.3972(16) . ?
C1 B1 1.5669(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.3851(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.3833(17) . ?
C4 C5 1.3760(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.3856(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.4014(18) . ?
C7 C12 1.3976(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.3901(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.3947(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.3990(18) . ?
C13 C18 1.3985(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.3919(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.3886(18) . ?
C18 H18 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
O1 Si1 C7 108.13(6) . . ?
O1 Si1 C13 108.66(6) . . ?
O2 Si1 O1 113.02(5) 2_566 . ?
O2 Si1 C7 108.56(6) 2_566 . ?
O2 Si1 C13 107.87(6) 2_566 . ?
C13 Si1 C7 110.61(6) . . ?
B1 O1 Si1 147.85(8) . . ?
B1 O2 Si1 150.29(8) . 2_566 ?
O3 N1 O4 123.97(11) . . ?
O3 N1 C4 117.88(10) . . ?
O4 N1 C4 118.15(10) . . ?
C2 C1 C6 118.21(11) . . ?
C2 C1 B1 120.79(11) . . ?
C6 C1 B1 121.00(10) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.36(11) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 117.95(11) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 N1 118.65(10) . . ?
C5 C4 N1 118.28(11) . . ?
C5 C4 C3 123.06(11) . . ?
C4 C5 H5 121.1 . . ?
C4 C5 C6 117.76(11) . . ?
C6 C5 H5 121.1 . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.64(11) . . ?
C5 C6 H6 119.2 . . ?
C8 C7 Si1 119.56(9) . . ?
C12 C7 Si1 122.42(10) . . ?
C12 C7 C8 118.01(11) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.30(13) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.58(14) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.18(13) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.24(13) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.68(12) . . ?
C11 C12 H12 119.7 . . ?
C14 C13 Si1 122.68(9) . . ?
C18 C13 Si1 119.22(9) . . ?
C18 C13 C14 117.97(11) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.22(12) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.62(12) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.31(12) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.85(13) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.03(12) . . ?
C17 C18 H18 119.5 . . ?
O1 B1 C1 118.48(10) . . ?
O2 B1 O1 123.18(11) . . ?
O2 B1 C1 118.34(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 O1 B1 O2 12.5(2) . . . . ?
Si1 O1 B1 C1 -167.90(11) . . . . ?
Si1 O2 B1 O1 26.3(2) 2_566 . . . ?
Si1 O2 B1 C1 -153.28(13) 2_566 . . . ?
Si1 C7 C8 C9 179.87(11) . . . . ?
Si1 C7 C12 C11 -179.79(9) . . . . ?
Si1 C13 C14 C15 176.54(9) . . . . ?
Si1 C13 C18 C17 -176.33(10) . . . . ?
O1 Si1 C7 C8 -168.41(9) . . . . ?
O1 Si1 C7 C12 12.43(11) . . . . ?
O1 Si1 C13 C14 136.57(10) . . . . ?
O1 Si1 C13 C18 -47.72(11) . . . . ?
O2 Si1 O1 B1 -27.46(18) 2_566 . . . ?
O2 Si1 C7 C8 -45.45(11) 2_566 . . . ?
O2 Si1 C7 C12 135.38(10) 2_566 . . . ?
O2 Si1 C13 C14 13.72(11) 2_566 . . . ?
O2 Si1 C13 C18 -170.58(9) 2_566 . . . ?
O3 N1 C4 C3 -27.27(17) . . . . ?
O3 N1 C4 C5 152.56(12) . . . . ?
O4 N1 C4 C3 152.61(12) . . . . ?
O4 N1 C4 C5 -27.56(16) . . . . ?
N1 C4 C5 C6 -179.44(10) . . . . ?
C1 C2 C3 C4 -1.2(2) . . . . ?
C2 C1 C6 C5 0.65(18) . . . . ?
C2 C1 B1 O1 -4.78(18) . . . . ?
C2 C1 B1 O2 174.86(11) . . . . ?
C2 C3 C4 N1 -179.45(12) . . . . ?
C2 C3 C4 C5 0.7(2) . . . . ?
C3 C4 C5 C6 0.38(19) . . . . ?
C4 C5 C6 C1 -1.09(18) . . . . ?
C6 C1 C2 C3 0.5(2) . . . . ?
C6 C1 B1 O1 175.63(11) . . . . ?
C6 C1 B1 O2 -4.74(17) . . . . ?
C7 Si1 O1 B1 92.74(17) . . . . ?
C7 Si1 C13 C14 -104.88(10) . . . . ?
C7 Si1 C13 C18 70.83(11) . . . . ?
C7 C8 C9 C10 0.1(2) . . . . ?
C8 C7 C12 C11 1.03(17) . . . . ?
C8 C9 C10 C11 0.7(2) . . . . ?
C9 C10 C11 C12 -0.6(2) . . . . ?
C10 C11 C12 C7 -0.30(19) . . . . ?
C12 C7 C8 C9 -0.92(19) . . . . ?
C13 Si1 O1 B1 -147.15(16) . . . . ?
C13 Si1 C7 C8 72.73(11) . . . . ?
C13 Si1 C7 C12 -106.44(10) . . . . ?
C13 C14 C15 C16 -0.65(19) . . . . ?
C14 C13 C18 C17 -0.42(19) . . . . ?
C14 C15 C16 C17 0.1(2) . . . . ?
C15 C16 C17 C18 0.2(2) . . . . ?
C16 C17 C18 C13 -0.1(2) . . . . ?
C18 C13 C14 C15 0.78(18) . . . . ?
B1 C1 C2 C3 -179.09(12) . . . . ?
B1 C1 C6 C5 -179.74(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_gp63
_database_code_depnum_ccdc_archive 'CCDC 1402890'
loop_
_audit_author_name
_audit_author_address
'Mohan Gopalakrishnan'
;Karpagam academy of Higher Hducation
India
;
_audit_update_record             
;
2019-06-07 deposited with the CCDC.	2019-06-12 downloaded from the CCDC.
;
_audit_creation_date             2015-05-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.10.22 svn.r3046 for OlexSys, GUI svn.r4928)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H28 B2 F6 O4 Si2'
_chemical_formula_sum            'C38 H28 B2 F6 O4 Si2'
_chemical_formula_weight         740.40
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.184(3)
_cell_length_b                   7.791(2)
_cell_length_c                   18.420(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.516(3)
_cell_angle_gamma                90
_cell_volume                     1724.4(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5674
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      27.376
_cell_measurement_theta_min      2.845
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0756 before and 0.0458 after correction.
The Ratio of minimum to maximum transmission is 0.8778.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16295
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.871
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3267
_reflns_number_total             3898
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT/XS in Bruker APEX2'
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3898
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+1.0475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1076
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Si1 Si 0.42100(3) 0.56579(5) 0.57861(2) 0.01554(12) Uani 1 1 d . . . . .
F1 F 0.00826(12) -0.28568(19) 0.43923(9) 0.0660(5) Uani 1 1 d . . . . .
F2 F 0.04786(14) -0.27430(19) 0.33178(8) 0.0676(5) Uani 1 1 d . . . . .
F3 F 0.14081(11) -0.43417(15) 0.41181(9) 0.0559(4) Uani 1 1 d . . . . .
O1 O 0.36468(9) 0.43232(14) 0.51472(6) 0.0193(2) Uani 1 1 d . . . . .
O2 O 0.49463(9) 0.29642(14) 0.45024(6) 0.0194(2) Uani 1 1 d . . . . .
C1 C 0.31565(13) 0.1408(2) 0.45897(8) 0.0169(3) Uani 1 1 d . . . . .
C2 C 0.20384(14) 0.1511(2) 0.46788(9) 0.0214(4) Uani 1 1 d . . . . .
H2 H 0.1769 0.2540 0.4864 0.026 Uiso 1 1 calc R . . . .
C3 C 0.13207(14) 0.0145(2) 0.45027(10) 0.0233(4) Uani 1 1 d . . . . .
H3 H 0.0561 0.0244 0.4555 0.028 Uiso 1 1 calc R . . . .
C4 C 0.17166(14) -0.1369(2) 0.42487(9) 0.0208(3) Uani 1 1 d . . . . .
C5 C 0.28239(14) -0.1518(2) 0.41682(9) 0.0216(3) Uani 1 1 d . . . . .
H5 H 0.3096 -0.2565 0.4002 0.026 Uiso 1 1 calc R . . . .
C6 C 0.35277(13) -0.0132(2) 0.43317(9) 0.0191(3) Uani 1 1 d . . . . .
H6 H 0.4283 -0.0230 0.4267 0.023 Uiso 1 1 calc R . . . .
C7 C 0.09277(16) -0.2815(2) 0.40240(11) 0.0289(4) Uani 1 1 d . . . . .
C8 C 0.30741(13) 0.6876(2) 0.60927(9) 0.0186(3) Uani 1 1 d . . . . .
C9 C 0.32718(17) 0.8475(3) 0.64149(13) 0.0392(5) Uani 1 1 d . . . . .
H9 H 0.3986 0.8982 0.6439 0.047 Uiso 1 1 calc R . . . .
C10 C 0.24536(18) 0.9355(3) 0.67036(14) 0.0449(6) Uani 1 1 d . . . . .
H10 H 0.2616 1.0439 0.6933 0.054 Uiso 1 1 calc R . . . .
C11 C 0.14094(16) 0.8662(3) 0.66585(11) 0.0321(4) Uani 1 1 d . . . . .
H11 H 0.0847 0.9260 0.6857 0.039 Uiso 1 1 calc R . . . .
C12 C 0.11849(16) 0.7103(3) 0.63260(12) 0.0372(5) Uani 1 1 d . . . . .
H12 H 0.0459 0.6629 0.6284 0.045 Uiso 1 1 calc R . . . .
C13 C 0.20101(15) 0.6207(3) 0.60489(11) 0.0304(4) Uani 1 1 d . . . . .
H13 H 0.1843 0.5118 0.5825 0.037 Uiso 1 1 calc R . . . .
C14 C 0.50510(13) 0.4374(2) 0.65284(9) 0.0180(3) Uani 1 1 d . . . . .
C15 C 0.59915(14) 0.5066(2) 0.69698(9) 0.0248(4) Uani 1 1 d . . . . .
H15 H 0.6213 0.6206 0.6882 0.030 Uiso 1 1 calc R . . . .
C16 C 0.66055(16) 0.4120(3) 0.75320(10) 0.0299(4) Uani 1 1 d . . . . .
H16 H 0.7245 0.4610 0.7824 0.036 Uiso 1 1 calc R . . . .
C17 C 0.62895(16) 0.2466(3) 0.76686(10) 0.0291(4) Uani 1 1 d . . . . .
H17 H 0.6707 0.1817 0.8056 0.035 Uiso 1 1 calc R . . . .
C18 C 0.53649(16) 0.1760(2) 0.72408(10) 0.0274(4) Uani 1 1 d . . . . .
H18 H 0.5148 0.0619 0.7332 0.033 Uiso 1 1 calc R . . . .
C19 C 0.47492(14) 0.2703(2) 0.66778(9) 0.0226(4) Uani 1 1 d . . . . .
H19 H 0.4111 0.2202 0.6389 0.027 Uiso 1 1 calc R . . . .
B1 B 0.39576(14) 0.2978(2) 0.47566(9) 0.0157(3) 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
Si1 O1 1.6340(12) . ?
Si1 O2 1.6348(12) 3_666 ?
Si1 C8 1.8419(16) . ?
Si1 C14 1.8594(17) . ?
F1 C7 1.324(2) . ?
F2 C7 1.326(2) . ?
F3 C7 1.324(2) . ?
O1 B1 1.360(2) . ?
O2 Si1 1.6348(12) 3_666 ?
O2 B1 1.363(2) . ?
C1 C2 1.401(2) . ?
C1 C6 1.393(2) . ?
C1 B1 1.563(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(2) . ?
C4 C5 1.386(2) . ?
C4 C7 1.494(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(2) . ?
C6 H6 0.9500 . ?
C8 C9 1.384(2) . ?
C8 C13 1.387(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.368(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(2) . ?
C14 C19 1.392(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(2) . ?
C19 H19 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
O1 Si1 O2 113.30(6) . 3_666 ?
O1 Si1 C8 107.53(7) . . ?
O1 Si1 C14 107.58(7) . . ?
O2 Si1 C8 107.83(7) 3_666 . ?
O2 Si1 C14 107.02(7) 3_666 . ?
C8 Si1 C14 113.73(7) . . ?
B1 O1 Si1 138.67(11) . . ?
B1 O2 Si1 138.23(11) . 3_666 ?
C2 C1 B1 121.32(14) . . ?
C6 C1 C2 117.78(15) . . ?
C6 C1 B1 120.89(14) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.22(15) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.55(15) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 120.47(15) . . ?
C3 C4 C7 119.45(16) . . ?
C5 C4 C7 120.00(16) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.41(15) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.55(15) . . ?
C5 C6 H6 119.2 . . ?
F1 C7 F2 105.90(17) . . ?
F1 C7 F3 105.98(17) . . ?
F1 C7 C4 113.33(16) . . ?
F2 C7 C4 112.45(15) . . ?
F3 C7 F2 105.55(17) . . ?
F3 C7 C4 113.00(16) . . ?
C9 C8 Si1 120.58(13) . . ?
C9 C8 C13 117.25(15) . . ?
C13 C8 Si1 122.08(13) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.64(18) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.03(19) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.44(17) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.51(18) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 121.09(17) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 Si1 121.26(13) . . ?
C19 C14 Si1 121.13(13) . . ?
C19 C14 C15 117.59(16) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.25(17) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.04(17) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.66(17) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.41(17) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 121.05(16) . . ?
C18 C19 H19 119.5 . . ?
O1 B1 O2 121.80(14) . . ?
O1 B1 C1 119.18(14) . . ?
O2 B1 C1 119.02(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 O1 B1 O2 -39.5(2) . . . . ?
Si1 O1 B1 C1 140.92(14) . . . . ?
Si1 O2 B1 O1 -31.6(3) 3_666 . . . ?
Si1 O2 B1 C1 147.95(13) 3_666 . . . ?
Si1 C8 C9 C10 -174.72(19) . . . . ?
Si1 C8 C13 C12 175.86(16) . . . . ?
Si1 C14 C15 C16 178.74(13) . . . . ?
Si1 C14 C19 C18 -178.73(13) . . . . ?
O1 Si1 C8 C9 -156.19(16) . . . . ?
O1 Si1 C8 C13 27.28(17) . . . . ?
O1 Si1 C14 C15 151.08(13) . . . . ?
O1 Si1 C14 C19 -30.70(14) . . . . ?
O2 Si1 O1 B1 69.96(17) 3_666 . . . ?
O2 Si1 C8 C9 -33.69(18) 3_666 . . . ?
O2 Si1 C8 C13 149.78(15) 3_666 . . . ?
O2 Si1 C14 C15 29.02(15) 3_666 . . . ?
O2 Si1 C14 C19 -152.76(12) 3_666 . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
C2 C1 C6 C5 0.0(2) . . . . ?
C2 C1 B1 O1 14.9(2) . . . . ?
C2 C1 B1 O2 -164.65(15) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C2 C3 C4 C7 -177.05(16) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C3 C4 C7 F1 -30.3(2) . . . . ?
C3 C4 C7 F2 89.8(2) . . . . ?
C3 C4 C7 F3 -150.83(17) . . . . ?
C4 C5 C6 C1 1.2(3) . . . . ?
C5 C4 C7 F1 152.90(17) . . . . ?
C5 C4 C7 F2 -87.0(2) . . . . ?
C5 C4 C7 F3 32.3(2) . . . . ?
C6 C1 C2 C3 -1.3(2) . . . . ?
C6 C1 B1 O1 -166.43(15) . . . . ?
C6 C1 B1 O2 14.0(2) . . . . ?
C7 C4 C5 C6 175.71(16) . . . . ?
C8 Si1 O1 B1 -170.98(16) . . . . ?
C8 Si1 C14 C15 -89.95(15) . . . . ?
C8 Si1 C14 C19 88.27(14) . . . . ?
C8 C9 C10 C11 -1.6(4) . . . . ?
C9 C8 C13 C12 -0.8(3) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C10 C11 C12 C13 1.3(3) . . . . ?
C11 C12 C13 C8 -0.9(3) . . . . ?
C13 C8 C9 C10 2.0(3) . . . . ?
C14 Si1 O1 B1 -48.12(17) . . . . ?
C14 Si1 C8 C9 84.81(17) . . . . ?
C14 Si1 C8 C13 -91.72(16) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C15 C14 C19 C18 -0.4(2) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
C17 C18 C19 C14 0.4(3) . . . . ?
C19 C14 C15 C16 0.5(2) . . . . ?
B1 C1 C2 C3 177.36(16) . . . . ?
B1 C1 C6 C5 -178.72(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
