# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_Compund_1_2019ep002_plate_1b
_database_code_depnum_ccdc_archive 'CCDC 2051751'
loop_
_audit_author_name
_audit_author_address
'James Orton'
;UK National Crystallography Service, School of Chemistry, University of Southampton
United Kingdom
;
_audit_update_record             
;
2020-12-21 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
_audit_creation_date             2019-11-11
_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        2,5-bis(3-pyridylethynyl)thiophene
_chemical_formula_moiety         'C18 H10 N2 S'
_chemical_formula_sum            'C18 H10 N2 S'
_chemical_formula_weight         286.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H10 N2 S'
_chemical_oxdiff_usercomment     '383 plate'
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'
S S 0.3331 0.5567 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   34.6428(11)
_cell_length_b                   7.5712(2)
_cell_length_c                   10.6915(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2804.25(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3228
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.1600
_cell_measurement_theta_min      2.5350
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    1.980
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (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.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0400
1 0 0 0.0400
0 1 -1 0.0700
0 -1 1 0.0700
0 1 0 0.0100
0 -1 0 0.0100

_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
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
-0.9994 0.0012 0.0005 0.1429 0.0091 -0.0152
0.9994 -0.0012 -0.0005 -0.1429 -0.0091 0.0152
-0.0010 1.0045 -1.0005 0.0221 -0.0028 0.2072
0.0010 -1.0045 1.0005 -0.0221 0.0028 -0.2072
0.0000 0.9999 -0.0002 -0.0016 0.0432 0.0104
-0.0000 -0.9999 0.0002 0.0016 -0.0432 -0.0104

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13192
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.235
_diffrn_reflns_theta_min         2.551
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  94.00   0.50    4.00    --    5.00  16.00-155.00  356
  2  ω   -179.00-124.00   0.50    4.00    --  -90.00  16.00-155.00  110
  3  ω    -45.00  63.00   0.50    1.00    --    0.00  10.00 -60.00  216
  4  ω   -178.00-108.00   0.50    4.00    --  -90.00  48.00 159.72  140
  5  ω    -80.00  -1.00   0.50    4.00    --  -90.00  48.00 159.72  158
  6  ω   -170.00-145.00   0.50    4.00    --  -90.00  59.00  20.19   50
  7  ω    -55.00 -28.00   0.50    4.00    --  -90.00  59.00  56.25   54
  8  ω   -104.00  -1.00   0.50    4.00    --  -90.00   0.00-150.00  206
  9  ω   -156.00-113.00   0.50    4.00    --  -90.00  39.00   0.00   86
 10  ω   -178.00-100.00   0.50    4.00    --  -90.00  59.00  56.25  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter χ goniometer'
_diffrn_measurement_device_type  
'Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11 goniometer and HyPix 6000 detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1430152000
_diffrn_orient_matrix_UB_12      -0.0016209000
_diffrn_orient_matrix_UB_13      -0.0235694000
_diffrn_orient_matrix_UB_21      -0.0089869000
_diffrn_orient_matrix_UB_22      0.0432256000
_diffrn_orient_matrix_UB_23      0.0462332000
_diffrn_orient_matrix_UB_31      0.0150796000
_diffrn_orient_matrix_UB_32      0.0103690000
_diffrn_orient_matrix_UB_33      -0.1966977000
_diffrn_radiation_collimation    'Varimax focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2277
_reflns_number_total             2556
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0767
_refine_ls_restrained_S_all      1.162
_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)+(0.0893P)²+4.4153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1914
_refine_ls_wR_factor_ref         0.1965
_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:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C15(H15), C16(H16),
 C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
C1 C 0.38494(10) 0.8164(5) 0.4002(3) 0.0268(8) Uani 1 1 d . . . . .
H1 H 0.396504 0.755007 0.332331 0.032 Uiso 1 1 calc R . . . .
C2 C 0.33169(10) 0.9411(5) 0.4886(3) 0.0277(8) Uani 1 1 d . . . . .
H2 H 0.305017 0.969582 0.484334 0.033 Uiso 1 1 calc R . . . .
C3 C 0.35228(10) 0.9938(5) 0.5936(3) 0.0282(8) Uani 1 1 d . . . . .
H3 H 0.339886 1.056152 0.659444 0.034 Uiso 1 1 calc R . . . .
C4 C 0.39084(10) 0.9542(5) 0.6005(3) 0.0274(8) Uani 1 1 d . . . . .
H4 H 0.405490 0.987842 0.671706 0.033 Uiso 1 1 calc R . . . .
C5 C 0.40844(10) 0.8636(4) 0.5015(3) 0.0244(8) Uani 1 1 d . . . . .
C6 C 0.44844(10) 0.8180(5) 0.5028(3) 0.0253(8) Uani 1 1 d . . . . .
C7 C 0.48177(10) 0.7766(5) 0.5066(3) 0.0261(8) Uani 1 1 d . . . . .
C8 C 0.52089(10) 0.7241(5) 0.5130(3) 0.0257(8) Uani 1 1 d . . . . .
C9 C 0.54425(10) 0.7146(5) 0.6173(3) 0.0297(8) Uani 1 1 d . . . . .
H9 H 0.535926 0.746665 0.698818 0.036 Uiso 1 1 calc R . . . .
C10 C 0.58138(10) 0.6530(5) 0.5908(3) 0.0287(8) Uani 1 1 d . . . . .
H10 H 0.600864 0.640060 0.652692 0.034 Uiso 1 1 calc R . . . .
C11 C 0.58702(10) 0.6129(5) 0.4667(3) 0.0245(7) Uani 1 1 d . . . . .
C12 C 0.62098(10) 0.5487(5) 0.4094(3) 0.0254(8) Uani 1 1 d . . . . .
C13 C 0.65001(10) 0.4909(5) 0.3627(3) 0.0253(8) Uani 1 1 d . . . . .
C14 C 0.68551(9) 0.4218(4) 0.3159(3) 0.0224(7) Uani 1 1 d . . . . .
C15 C 0.69036(10) 0.3652(5) 0.1920(3) 0.0265(8) Uani 1 1 d . . . . .
H15 H 0.669507 0.370499 0.134386 0.032 Uiso 1 1 calc R . . . .
C16 C 0.72587(10) 0.3017(5) 0.1551(3) 0.0261(8) Uani 1 1 d . . . . .
H16 H 0.729642 0.261780 0.071738 0.031 Uiso 1 1 calc R . . . .
C17 C 0.75597(10) 0.2963(5) 0.2399(3) 0.0265(8) Uani 1 1 d . . . . .
H17 H 0.780471 0.255374 0.212422 0.032 Uiso 1 1 calc R . . . .
C18 C 0.71749(10) 0.4061(5) 0.3949(3) 0.0249(8) Uani 1 1 d . . . . .
H18 H 0.714262 0.440449 0.479682 0.030 Uiso 1 1 calc R . . . .
N1 N 0.34736(9) 0.8525(4) 0.3932(3) 0.0298(7) Uani 1 1 d . . . . .
N2 N 0.75185(9) 0.3472(4) 0.3610(3) 0.0269(7) Uani 1 1 d . . . . .
S1 S 0.54558(2) 0.65460(12) 0.38134(8) 0.0268(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
C1 H1 0.9500 . ?
C1 C5 1.402(5) . ?
C1 N1 1.332(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(5) . ?
C2 N1 1.336(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(5) . ?
C5 C6 1.428(5) . ?
C6 C7 1.197(5) . ?
C7 C8 1.414(5) . ?
C8 C9 1.380(5) . ?
C8 S1 1.729(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(5) . ?
C11 C12 1.413(5) . ?
C11 S1 1.730(3) . ?
C12 C13 1.205(5) . ?
C13 C14 1.427(5) . ?
C14 C15 1.403(4) . ?
C14 C18 1.398(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(5) . ?
C17 H17 0.9500 . ?
C17 N2 1.358(4) . ?
C18 H18 0.9500 . ?
C18 N2 1.322(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C1 H1 118.0 . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C5 123.9(3) . . ?
C3 C2 H2 118.2 . . ?
N1 C2 H2 118.2 . . ?
N1 C2 C3 123.6(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C1 C5 C6 120.6(3) . . ?
C4 C5 C1 117.1(3) . . ?
C4 C5 C6 122.2(3) . . ?
C7 C6 C5 178.2(4) . . ?
C6 C7 C8 178.5(4) . . ?
C7 C8 S1 121.4(3) . . ?
C9 C8 C7 128.0(3) . . ?
C9 C8 S1 110.6(3) . . ?
C8 C9 H9 123.4 . . ?
C8 C9 C10 113.2(3) . . ?
C10 C9 H9 123.4 . . ?
C9 C10 H10 123.2 . . ?
C11 C10 C9 113.6(3) . . ?
C11 C10 H10 123.2 . . ?
C10 C11 C12 127.8(3) . . ?
C10 C11 S1 110.5(3) . . ?
C12 C11 S1 121.7(3) . . ?
C13 C12 C11 178.5(4) . . ?
C12 C13 C14 176.0(4) . . ?
C15 C14 C13 123.1(3) . . ?
C18 C14 C13 120.2(3) . . ?
C18 C14 C15 116.7(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.7(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 118.8 . . ?
N2 C17 C16 122.5(3) . . ?
N2 C17 H17 118.8 . . ?
C14 C18 H18 117.4 . . ?
N2 C18 C14 125.2(3) . . ?
N2 C18 H18 117.4 . . ?
C1 N1 C2 117.2(3) . . ?
C18 N2 C17 116.9(3) . . ?
C8 S1 C11 92.10(16) . . ?

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
C2 C3 C4 C5 0.6(5) . . . . ?
C3 C2 N1 C1 -1.0(5) . . . . ?
C3 C4 C5 C1 -0.7(5) . . . . ?
C3 C4 C5 C6 -179.9(3) . . . . ?
C5 C1 N1 C2 0.9(5) . . . . ?
C7 C8 C9 C10 178.5(4) . . . . ?
C7 C8 S1 C11 -178.3(3) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C9 C8 S1 C11 0.1(3) . . . . ?
C9 C10 C11 C12 179.8(4) . . . . ?
C9 C10 C11 S1 0.6(4) . . . . ?
C10 C11 S1 C8 -0.4(3) . . . . ?
C12 C11 S1 C8 -179.6(3) . . . . ?
C13 C14 C15 C16 179.5(3) . . . . ?
C13 C14 C18 N2 -178.7(3) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C14 C18 N2 C17 -0.9(5) . . . . ?
C15 C14 C18 N2 2.0(5) . . . . ?
C15 C16 C17 N2 1.8(6) . . . . ?
C16 C17 N2 C18 -1.1(5) . . . . ?
C18 C14 C15 C16 -1.2(5) . . . . ?
N1 C1 C5 C4 0.0(5) . . . . ?
N1 C1 C5 C6 179.1(3) . . . . ?
N1 C2 C3 C4 0.3(5) . . . . ?
S1 C8 C9 C10 0.2(4) . . . . ?

_olex2_submission_original_sample_id 383
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.264
_oxdiff_exptl_absorpt_empirical_full_min 0.495
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 2051752'
loop_
_audit_author_name
_audit_author_address
'James Orton'
;UK National Crystallography Service, School of Chemistry, University of Southampton
United Kingdom
;
_audit_update_record             
;
2020-12-21 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        
'8-bis(4-fluorophenyl)-2,2,6,6-tetraphenyl- 1,3,5,7,2,6,4,8-tetraoxadisiladiborocane'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H28 B2 F2 O4 Si2'
_chemical_formula_sum            'C36 H28 B2 F2 O4 Si2'
_chemical_formula_weight         640.38

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'
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'
F F 0.0171 0.0103 '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                   8.5686(6)
_cell_length_b                   9.8331(10)
_cell_length_c                   11.3579(8)
_cell_angle_alpha                112.478(8)
_cell_angle_beta                 108.622(6)
_cell_angle_gamma                91.091(7)
_cell_volume                     827.02(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    1572
_cell_measurement_theta_min      3.1750
_cell_measurement_theta_max      27.1830

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.157
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_T_min  0.97249
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.915
_oxdiff_exptl_absorpt_empirical_full_max 1.052
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      173.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            4382
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.124
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_full        25.022
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             2890
_reflns_number_gt                2089
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    Olex-2
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  'WinGX, enCIFer'

_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)+(0.0445P)²+0.0257P] 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         2890
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001

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 0.2875(3) 0.6785(2) 0.27996(19) 0.0253(5) Uani 1 1 d . . . . .
C2 C 0.3614(3) 0.8253(3) 0.3250(2) 0.0308(6) Uani 1 1 d . . . . .
H2 H 0.474493 0.857037 0.384551 0.037 Uiso 1 1 calc R U . . .
C3 C 0.2726(3) 0.9258(3) 0.2843(2) 0.0386(6) Uani 1 1 d . . . . .
H3 H 0.325050 1.025545 0.316290 0.046 Uiso 1 1 calc R U . . .
C4 C 0.1085(3) 0.8816(3) 0.1976(2) 0.0457(7) Uani 1 1 d . . . . .
H4 H 0.047549 0.950927 0.170603 0.055 Uiso 1 1 calc R U . . .
C5 C 0.0330(3) 0.7358(3) 0.1501(2) 0.0463(7) Uani 1 1 d . . . . .
H5 H -0.079782 0.704705 0.089907 0.056 Uiso 1 1 calc R U . . .
C6 C 0.1218(3) 0.6355(3) 0.1904(2) 0.0374(6) Uani 1 1 d . . . . .
H6 H 0.069136 0.535423 0.156487 0.045 Uiso 1 1 calc R U . . .
C7 C 0.4183(3) 0.3843(3) 0.1807(2) 0.0378(6) Uani 1 1 d . . . . .
C8 C 0.3297(3) 0.2413(3) 0.1267(2) 0.0486(7) Uani 1 1 d . . . . .
H8 H 0.258066 0.220337 0.168598 0.058 Uiso 1 1 calc R U . . .
C9 C 0.3437(4) 0.1288(3) 0.0128(3) 0.0712(10) Uani 1 1 d . . . . .
H9 H 0.282540 0.031528 -0.022826 0.085 Uiso 1 1 calc R U . . .
C10 C 0.4467(5) 0.1592(4) -0.0479(3) 0.0840(13) Uani 1 1 d . . . . .
H10 H 0.456181 0.082207 -0.126112 0.101 Uiso 1 1 calc R U . . .
C11 C 0.5357(5) 0.2980(4) 0.0020(3) 0.0825(12) Uani 1 1 d . . . . .
H11 H 0.607551 0.317492 -0.040322 0.099 Uiso 1 1 calc R U . . .
C12 C 0.5202(4) 0.4108(3) 0.1155(3) 0.0598(9) Uani 1 1 d . . . . .
H12 H 0.580496 0.507981 0.149239 0.072 Uiso 1 1 calc R U . . .
C13 C 0.8960(3) 0.6913(2) 0.56254(19) 0.0250(5) Uani 1 1 d . . . . .
C14 C 1.0382(3) 0.6877(3) 0.6644(2) 0.0336(6) Uani 1 1 d . . . . .
H14 H 1.027313 0.637306 0.718722 0.040 Uiso 1 1 calc R U . . .
C15 C 1.1946(3) 0.7562(3) 0.6878(2) 0.0410(7) Uani 1 1 d . . . . .
H15 H 1.290490 0.754412 0.757843 0.049 Uiso 1 1 calc R U . . .
C16 C 1.2069(3) 0.8261(3) 0.6076(2) 0.0377(6) Uani 1 1 d . . . . .
C17 C 1.0733(3) 0.8346(3) 0.5065(2) 0.0383(6) Uani 1 1 d . . . . .
H17 H 1.086690 0.885064 0.453002 0.046 Uiso 1 1 calc R U . . .
C18 C 0.9180(3) 0.7667(3) 0.4854(2) 0.0323(6) Uani 1 1 d . . . . .
H18 H 0.823246 0.771532 0.416157 0.039 Uiso 1 1 calc R U . . .
B1 B 0.7212(3) 0.6111(3) 0.5340(2) 0.0260(6) Uani 1 1 d . . . . .
O1 O 0.58490(17) 0.62336(17) 0.43746(14) 0.0316(4) Uani 1 1 d . . . . .
O2 O 0.29226(17) 0.46863(17) 0.39382(14) 0.0338(4) Uani 1 1 d . . . . .
SI1 Si 0.39916(7) 0.53924(7) 0.33041(5) 0.02542(19) Uani 1 1 d . . . . .
F1 F 1.36180(16) 0.89092(19) 0.62884(14) 0.0607(5) 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 1.392(3) . ?
C1 C6 1.399(3) . ?
C1 SI1 1.849(2) . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.389(4) . ?
C7 C12 1.389(4) . ?
C7 SI1 1.856(2) . ?
C8 C9 1.387(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.364(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.396(3) . ?
C13 C14 1.399(3) . ?
C13 B1 1.556(3) . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.360(3) . ?
C15 H15 0.9500 . ?
C16 F1 1.368(2) . ?
C16 C17 1.368(3) . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
B1 O2 1.360(3) 2_666 ?
B1 O1 1.367(3) . ?
O1 SI1 1.6250(14) . ?
O2 B1 1.360(3) 2_666 ?
O2 SI1 1.6184(16) . ?

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 117.6(2) . . ?
C2 C1 SI1 123.15(17) . . ?
C6 C1 SI1 119.19(17) . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 121.3(2) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C8 C7 C12 117.5(2) . . ?
C8 C7 SI1 122.7(2) . . ?
C12 C7 SI1 119.8(2) . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C7 121.4(3) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C18 C13 C14 117.3(2) . . ?
C18 C13 B1 121.4(2) . . ?
C14 C13 B1 121.3(2) . . ?
C15 C14 C13 121.3(2) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 118.2(2) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C15 C16 F1 118.1(2) . . ?
C15 C16 C17 123.7(2) . . ?
F1 C16 C17 118.2(2) . . ?
C16 C17 C18 117.4(2) . . ?
C16 C17 H17 121.3 . . ?
C18 C17 H17 121.3 . . ?
C17 C18 C13 122.1(2) . . ?
C17 C18 H18 118.9 . . ?
C13 C18 H18 118.9 . . ?
O2 B1 O1 121.7(2) 2_666 . ?
O2 B1 C13 119.2(2) 2_666 . ?
O1 B1 C13 119.1(2) . . ?
B1 O1 SI1 143.08(16) . . ?
B1 O2 SI1 151.03(16) 2_666 . ?
O2 SI1 O1 113.21(8) . . ?
O2 SI1 C1 108.57(9) . . ?
O1 SI1 C1 107.54(9) . . ?
O2 SI1 C7 107.58(10) . . ?
O1 SI1 C7 108.89(10) . . ?
C1 SI1 C7 111.08(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
C6 C1 C2 C3 1.2(3) . . . . ?
SI1 C1 C2 C3 179.98(16) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C2 C1 C6 C5 -1.4(3) . . . . ?
SI1 C1 C6 C5 179.75(18) . . . . ?
C12 C7 C8 C9 0.7(4) . . . . ?
SI1 C7 C8 C9 178.5(2) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C10 C11 C12 -0.7(5) . . . . ?
C10 C11 C12 C7 1.2(5) . . . . ?
C8 C7 C12 C11 -1.2(4) . . . . ?
SI1 C7 C12 C11 -179.1(2) . . . . ?
C18 C13 C14 C15 0.0(3) . . . . ?
B1 C13 C14 C15 178.5(2) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C14 C15 C16 F1 -178.66(19) . . . . ?
C14 C15 C16 C17 1.1(4) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
F1 C16 C17 C18 179.20(19) . . . . ?
C16 C17 C18 C13 -0.3(3) . . . . ?
C14 C13 C18 C17 0.6(3) . . . . ?
B1 C13 C18 C17 -177.9(2) . . . . ?
C18 C13 B1 O2 175.9(2) . . . 2_666 ?
C14 C13 B1 O2 -2.5(3) . . . 2_666 ?
C18 C13 B1 O1 -4.5(3) . . . . ?
C14 C13 B1 O1 177.1(2) . . . . ?
O2 B1 O1 SI1 -27.2(4) 2_666 . . . ?
C13 B1 O1 SI1 153.21(18) . . . . ?
B1 O2 SI1 O1 -45.8(3) 2_666 . . . ?
B1 O2 SI1 C1 -165.2(3) 2_666 . . . ?
B1 O2 SI1 C7 74.6(3) 2_666 . . . ?
B1 O1 SI1 O2 43.2(3) . . . . ?
B1 O1 SI1 C1 163.2(2) . . . . ?
B1 O1 SI1 C7 -76.4(3) . . . . ?
C2 C1 SI1 O2 125.76(17) . . . . ?
C6 C1 SI1 O2 -55.45(18) . . . . ?
C2 C1 SI1 O1 2.92(19) . . . . ?
C6 C1 SI1 O1 -178.29(16) . . . . ?
C2 C1 SI1 C7 -116.15(18) . . . . ?
C6 C1 SI1 C7 62.7(2) . . . . ?
C8 C7 SI1 O2 9.4(2) . . . . ?
C12 C7 SI1 O2 -172.9(2) . . . . ?
C8 C7 SI1 O1 132.5(2) . . . . ?
C12 C7 SI1 O1 -49.8(2) . . . . ?
C8 C7 SI1 C1 -109.3(2) . . . . ?
C12 C7 SI1 C1 68.4(2) . . . . ?

_refine_diff_density_max         0.229
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.042



_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 2051753'
loop_
_audit_author_name
_audit_author_address
'James Orton'
;UK National Crystallography Service, School of Chemistry, University of Southampton
United Kingdom
;
_audit_update_record             
;
2020-12-21 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        
'4,8-bis(3,5-difluorophenyl)-2,2,6,6-tetraphenyl- 1,3,5,7,2,6,4,8-tetraoxadisiladiborocane'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H26 B2 F4 O4 Si2'
_chemical_formula_sum            'C36 H26 B2 F4 O4 Si2'
_chemical_formula_weight         676.37

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'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 '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                   8.7686(3)
_cell_length_b                   12.6193(5)
_cell_length_c                   15.6914(7)
_cell_angle_alpha                71.173(4)
_cell_angle_beta                 82.544(3)
_cell_angle_gamma                89.851(3)
_cell_volume                     1628.09(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    172.95(10)
_cell_measurement_reflns_used    2920
_cell_measurement_theta_min      2.5650
_cell_measurement_theta_max      27.3840

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.172
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_T_min  0.97853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.969
_oxdiff_exptl_absorpt_empirical_full_max 1.030
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      172.95(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            8704
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.958
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_full        25.023
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             5686
_reflns_number_gt                3868
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'Olex-2, SHELXS'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'ORTEP-3, Crystalmaker'
_computing_publication_material  'WinGX, enCIFer'

_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)+(0.0539P)²] 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         5686
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1209
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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 0.3981(3) 0.2466(2) 0.54127(19) 0.0340(7) Uani 1 1 d . . . . .
C2 C 0.3985(3) 0.1374(2) 0.5389(2) 0.0402(7) Uani 1 1 d . . . . .
H2 H 0.483903 0.114211 0.506335 0.048 Uiso 1 1 calc R U . . .
C3 C 0.2775(4) 0.0625(3) 0.5827(2) 0.0500(8) Uani 1 1 d . . . . .
H3 H 0.279904 -0.011528 0.579822 0.060 Uiso 1 1 calc R U . . .
C4 C 0.1536(4) 0.0935(3) 0.6306(2) 0.0545(9) Uani 1 1 d . . . . .
H4 H 0.070886 0.040960 0.661109 0.065 Uiso 1 1 calc R U . . .
C5 C 0.1492(4) 0.2012(3) 0.6344(2) 0.0607(10) Uani 1 1 d . . . . .
H5 H 0.063855 0.222971 0.667911 0.073 Uiso 1 1 calc R U . . .
C6 C 0.2694(3) 0.2770(3) 0.5892(2) 0.0495(9) Uani 1 1 d . . . . .
H6 H 0.264457 0.351592 0.590677 0.059 Uiso 1 1 calc R U . . .
C7 C 0.7254(3) 0.2980(2) 0.42723(19) 0.0323(7) Uani 1 1 d . . . . .
C8 C 0.8757(3) 0.3045(3) 0.4459(2) 0.0467(8) Uani 1 1 d . . . . .
H8 H 0.895261 0.332565 0.492933 0.056 Uiso 1 1 calc R U . . .
C9 C 0.9963(4) 0.2703(3) 0.3963(2) 0.0592(10) Uani 1 1 d . . . . .
H9 H 1.097966 0.274520 0.410132 0.071 Uiso 1 1 calc R U . . .
C10 C 0.9714(4) 0.2301(3) 0.3272(2) 0.0533(9) Uani 1 1 d . . . . .
H10 H 1.055254 0.208011 0.292847 0.064 Uiso 1 1 calc R U . . .
C11 C 0.8227(3) 0.2224(2) 0.3085(2) 0.0450(8) Uani 1 1 d . . . . .
H11 H 0.803624 0.193913 0.261582 0.054 Uiso 1 1 calc R U . . .
C12 C 0.7023(3) 0.2560(2) 0.3581(2) 0.0372(7) Uani 1 1 d . . . . .
H12 H 0.600742 0.250246 0.344632 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3183(3) 0.5519(2) 0.30147(19) 0.0317(7) Uani 1 1 d . . . . .
C14 C 0.2316(3) 0.6445(2) 0.2655(2) 0.0362(7) Uani 1 1 d . . . . .
H14 H 0.220026 0.701159 0.293374 0.043 Uiso 1 1 calc R U . . .
C15 C 0.1631(3) 0.6535(3) 0.1902(2) 0.0424(8) Uani 1 1 d . . . . .
C16 C 0.1713(3) 0.5719(3) 0.1483(2) 0.0477(8) Uani 1 1 d . . . . .
H16 H 0.121454 0.578327 0.096701 0.057 Uiso 1 1 calc R U . . .
C17 C 0.2561(3) 0.4813(3) 0.1861(2) 0.0431(8) Uani 1 1 d . . . . .
C18 C 0.3300(3) 0.4704(2) 0.2591(2) 0.0384(7) Uani 1 1 d . . . . .
H18 H 0.389777 0.406946 0.281260 0.046 Uiso 1 1 calc R U . . .
C19 C 0.8019(3) 0.0902(2) 0.09345(18) 0.0288(6) Uani 1 1 d . . . . .
C20 C 0.9146(3) 0.0135(3) 0.1154(2) 0.0492(8) Uani 1 1 d . . . . .
H20 H 0.890337 -0.063859 0.127840 0.059 Uiso 1 1 calc R U . . .
C21 C 1.0640(3) 0.0479(3) 0.1195(2) 0.0609(10) Uani 1 1 d . . . . .
H21 H 1.140082 -0.006253 0.134480 0.073 Uiso 1 1 calc R U . . .
C22 C 1.1020(4) 0.1577(3) 0.1025(2) 0.0543(10) Uani 1 1 d . . . . .
H22 H 1.203007 0.180363 0.107012 0.065 Uiso 1 1 calc R U . . .
C23 C 0.9920(4) 0.2353(3) 0.0786(2) 0.0552(9) Uani 1 1 d . . . . .
H23 H 1.018505 0.312519 0.064635 0.066 Uiso 1 1 calc R U . . .
C24 C 0.8431(3) 0.2031(2) 0.0745(2) 0.0415(8) Uani 1 1 d . . . . .
H24 H 0.768363 0.258184 0.058664 0.050 Uiso 1 1 calc R U . . .
C25 C 0.4744(3) 0.0330(2) 0.20193(18) 0.0279(6) Uani 1 1 d . . . . .
C26 C 0.3979(3) -0.0683(2) 0.2558(2) 0.0394(7) Uani 1 1 d . . . . .
H26 H 0.415713 -0.133372 0.238563 0.047 Uiso 1 1 calc R U . . .
C27 C 0.2970(3) -0.0764(3) 0.3335(2) 0.0477(8) Uani 1 1 d . . . . .
H27 H 0.245476 -0.146063 0.368204 0.057 Uiso 1 1 calc R U . . .
C28 C 0.2714(3) 0.0166(3) 0.3603(2) 0.0474(8) Uani 1 1 d . . . . .
H28 H 0.201624 0.011731 0.413175 0.057 Uiso 1 1 calc R U . . .
C29 C 0.3482(3) 0.1170(3) 0.3095(2) 0.0487(9) Uani 1 1 d . . . . .
H29 H 0.332937 0.180919 0.328596 0.058 Uiso 1 1 calc R U . . .
C30 C 0.4464(3) 0.1254(2) 0.2318(2) 0.0397(7) Uani 1 1 d . . . . .
H30 H 0.496635 0.195620 0.197360 0.048 Uiso 1 1 calc R U . . .
C31 C 0.3802(3) 0.2805(2) -0.09674(18) 0.0248(6) Uani 1 1 d . . . . .
C32 C 0.3027(3) 0.3033(2) -0.17225(18) 0.0290(6) Uani 1 1 d . . . . .
H32 H 0.291191 0.247580 -0.199980 0.035 Uiso 1 1 calc R U . . .
C33 C 0.2428(3) 0.4069(2) -0.20644(19) 0.0330(7) Uani 1 1 d . . . . .
C34 C 0.2549(3) 0.4907(2) -0.1691(2) 0.0386(7) Uani 1 1 d . . . . .
H34 H 0.211634 0.561540 -0.193015 0.046 Uiso 1 1 calc R U . . .
C35 C 0.3333(3) 0.4659(2) -0.0953(2) 0.0392(7) Uani 1 1 d . . . . .
C36 C 0.3962(3) 0.3650(2) -0.05845(19) 0.0319(7) Uani 1 1 d . . . . .
H36 H 0.450093 0.352354 -0.007521 0.038 Uiso 1 1 calc R U . . .
B1 B 0.3994(3) 0.5401(3) 0.3868(2) 0.0313(8) Uani 1 1 d . . . . .
B2 B 0.4405(3) 0.1608(2) -0.0523(2) 0.0239(7) Uani 1 1 d . . . . .
O1 O 0.6283(2) 0.38417(15) 0.56848(13) 0.0387(5) Uani 1 1 d . . . . .
O2 O 0.4968(2) 0.45535(16) 0.41456(14) 0.0431(5) Uani 1 1 d . . . . .
O3 O 0.6000(2) -0.07629(14) 0.08232(13) 0.0341(5) Uani 1 1 d . . . . .
O4 O 0.53006(19) 0.14329(14) 0.01431(12) 0.0319(5) Uani 1 1 d . . . . .
F1 F 0.0799(2) 0.74526(16) 0.15589(13) 0.0653(6) Uani 1 1 d . . . . .
F2 F 0.2653(2) 0.39991(16) 0.14631(14) 0.0727(6) Uani 1 1 d . . . . .
F3 F 0.16777(19) 0.42918(14) -0.28048(12) 0.0488(4) Uani 1 1 d . . . . .
F4 F 0.3483(2) 0.54823(14) -0.05734(14) 0.0701(6) Uani 1 1 d . . . . .
SI1 Si 0.56114(9) 0.34918(7) 0.48809(6) 0.0334(2) Uani 1 1 d . . . . .
SI2 Si 0.60039(8) 0.04587(6) 0.09493(5) 0.0262(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
C1 C2 1.391(4) . ?
C1 C6 1.396(4) . ?
C1 SI1 1.849(3) . ?
C2 C3 1.375(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.388(4) . ?
C7 C8 1.395(4) . ?
C7 SI1 1.855(3) . ?
C8 C9 1.382(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.391(4) . ?
C13 C14 1.394(4) . ?
C13 B1 1.561(4) . ?
C14 C15 1.367(4) . ?
C14 H14 0.9500 . ?
C15 F1 1.363(3) . ?
C15 C16 1.386(4) . ?
C16 C17 1.373(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.356(4) . ?
C17 F2 1.361(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(4) . ?
C19 C24 1.397(4) . ?
C19 SI2 1.850(3) . ?
C20 C21 1.398(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.356(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.372(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.399(4) . ?
C25 C30 1.400(3) . ?
C25 SI2 1.847(3) . ?
C26 C27 1.386(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.392(4) . ?
C31 C36 1.397(3) . ?
C31 B2 1.568(4) . ?
C32 C33 1.375(4) . ?
C32 H32 0.9500 . ?
C33 F3 1.360(3) . ?
C33 C34 1.374(4) . ?
C34 C35 1.373(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.365(4) . ?
C35 F4 1.368(3) . ?
C36 H36 0.9500 . ?
B1 O1 1.361(3) 2_666 ?
B1 O2 1.362(3) . ?
B2 O4 1.350(3) . ?
B2 O3 1.361(3) 2_655 ?
O1 B1 1.361(3) 2_666 ?
O1 SI1 1.6391(19) . ?
O2 SI1 1.616(2) . ?
O3 B2 1.361(3) 2_655 ?
O3 SI2 1.6163(17) . ?
O4 SI2 1.6393(18) . ?

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 117.3(3) . . ?
C2 C1 SI1 123.1(2) . . ?
C6 C1 SI1 119.6(2) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 121.5(3) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C12 C7 C8 117.8(3) . . ?
C12 C7 SI1 120.2(2) . . ?
C8 C7 SI1 121.9(2) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 119.1(3) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C7 121.8(3) . . ?
C11 C12 H12 119.1 . . ?
C7 C12 H12 119.1 . . ?
C18 C13 C14 117.9(3) . . ?
C18 C13 B1 121.1(3) . . ?
C14 C13 B1 121.0(2) . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
F1 C15 C14 118.8(3) . . ?
F1 C15 C16 118.4(3) . . ?
C14 C15 C16 122.8(3) . . ?
C17 C16 C15 115.7(3) . . ?
C17 C16 H16 122.1 . . ?
C15 C16 H16 122.1 . . ?
C18 C17 F2 119.7(3) . . ?
C18 C17 C16 123.5(3) . . ?
F2 C17 C16 116.8(3) . . ?
C17 C18 C13 120.1(3) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C20 C19 C24 117.7(2) . . ?
C20 C19 SI2 121.7(2) . . ?
C24 C19 SI2 120.6(2) . . ?
C19 C20 C21 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 118.8(3) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C22 C23 C24 121.2(3) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C19 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C26 C25 C30 116.5(3) . . ?
C26 C25 SI2 121.9(2) . . ?
C30 C25 SI2 121.5(2) . . ?
C27 C26 C25 121.8(3) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 119.4(3) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C25 121.6(3) . . ?
C29 C30 H30 119.2 . . ?
C25 C30 H30 119.2 . . ?
C32 C31 C36 118.5(2) . . ?
C32 C31 B2 120.7(2) . . ?
C36 C31 B2 120.6(2) . . ?
C33 C32 C31 119.5(2) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
F3 C33 C34 117.6(2) . . ?
F3 C33 C32 119.5(2) . . ?
C34 C33 C32 123.0(3) . . ?
C35 C34 C33 116.0(3) . . ?
C35 C34 H34 122.0 . . ?
C33 C34 H34 122.0 . . ?
C36 C35 F4 118.9(3) . . ?
C36 C35 C34 123.9(2) . . ?
F4 C35 C34 117.2(3) . . ?
C35 C36 C31 119.1(2) . . ?
C35 C36 H36 120.5 . . ?
C31 C36 H36 120.5 . . ?
O1 B1 O2 121.3(3) 2_666 . ?
O1 B1 C13 118.9(3) 2_666 . ?
O2 B1 C13 119.7(2) . . ?
O4 B2 O3 121.5(2) . 2_655 ?
O4 B2 C31 119.9(2) . . ?
O3 B2 C31 118.6(2) 2_655 . ?
B1 O1 SI1 138.43(19) 2_666 . ?
B1 O2 SI1 154.5(2) . . ?
B2 O3 SI2 158.78(18) 2_655 . ?
B2 O4 SI2 143.69(16) . . ?
O2 SI1 O1 112.03(10) . . ?
O2 SI1 C1 107.49(12) . . ?
O1 SI1 C1 108.11(12) . . ?
O2 SI1 C7 107.24(12) . . ?
O1 SI1 C7 106.78(11) . . ?
C1 SI1 C7 115.28(12) . . ?
O3 SI2 O4 113.89(9) . . ?
O3 SI2 C25 106.96(11) . . ?
O4 SI2 C25 106.63(11) . . ?
O3 SI2 C19 108.33(11) . . ?
O4 SI2 C19 107.15(11) . . ?
C25 SI2 C19 114.05(11) . . ?

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
C6 C1 C2 C3 -0.6(4) . . . . ?
SI1 C1 C2 C3 177.1(2) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 C1 -1.7(5) . . . . ?
C2 C1 C6 C5 1.7(5) . . . . ?
SI1 C1 C6 C5 -176.1(3) . . . . ?
C12 C7 C8 C9 0.2(4) . . . . ?
SI1 C7 C8 C9 -177.0(3) . . . . ?
C7 C8 C9 C10 0.6(5) . . . . ?
C8 C9 C10 C11 -1.1(5) . . . . ?
C9 C10 C11 C12 0.8(5) . . . . ?
C10 C11 C12 C7 0.0(5) . . . . ?
C8 C7 C12 C11 -0.5(4) . . . . ?
SI1 C7 C12 C11 176.8(2) . . . . ?
C18 C13 C14 C15 -0.9(4) . . . . ?
B1 C13 C14 C15 179.3(3) . . . . ?
C13 C14 C15 F1 -179.5(2) . . . . ?
C13 C14 C15 C16 2.2(5) . . . . ?
F1 C15 C16 C17 -179.7(3) . . . . ?
C14 C15 C16 C17 -1.4(5) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C15 C16 C17 F2 179.8(3) . . . . ?
F2 C17 C18 C13 -178.6(2) . . . . ?
C16 C17 C18 C13 2.0(5) . . . . ?
C14 C13 C18 C17 -1.1(4) . . . . ?
B1 C13 C18 C17 178.7(3) . . . . ?
C24 C19 C20 C21 0.8(4) . . . . ?
SI2 C19 C20 C21 -175.9(3) . . . . ?
C19 C20 C21 C22 0.3(5) . . . . ?
C20 C21 C22 C23 -1.7(5) . . . . ?
C21 C22 C23 C24 2.0(5) . . . . ?
C22 C23 C24 C19 -0.9(5) . . . . ?
C20 C19 C24 C23 -0.5(4) . . . . ?
SI2 C19 C24 C23 176.2(2) . . . . ?
C30 C25 C26 C27 1.4(4) . . . . ?
SI2 C25 C26 C27 -176.5(2) . . . . ?
C25 C26 C27 C28 -1.0(4) . . . . ?
C26 C27 C28 C29 -0.6(5) . . . . ?
C27 C28 C29 C30 1.6(5) . . . . ?
C28 C29 C30 C25 -1.1(4) . . . . ?
C26 C25 C30 C29 -0.4(4) . . . . ?
SI2 C25 C30 C29 177.5(2) . . . . ?
C36 C31 C32 C33 -0.7(4) . . . . ?
B2 C31 C32 C33 176.0(2) . . . . ?
C31 C32 C33 F3 179.7(2) . . . . ?
C31 C32 C33 C34 -0.3(4) . . . . ?
F3 C33 C34 C35 -179.1(2) . . . . ?
C32 C33 C34 C35 0.9(4) . . . . ?
C33 C34 C35 C36 -0.5(4) . . . . ?
C33 C34 C35 F4 179.4(2) . . . . ?
F4 C35 C36 C31 179.6(2) . . . . ?
C34 C35 C36 C31 -0.5(4) . . . . ?
C32 C31 C36 C35 1.1(4) . . . . ?
B2 C31 C36 C35 -175.6(2) . . . . ?
C18 C13 B1 O1 -173.2(3) . . . 2_666 ?
C14 C13 B1 O1 6.6(4) . . . 2_666 ?
C18 C13 B1 O2 7.3(4) . . . . ?
C14 C13 B1 O2 -172.9(3) . . . . ?
C32 C31 B2 O4 172.6(2) . . . . ?
C36 C31 B2 O4 -10.7(4) . . . . ?
C32 C31 B2 O3 -7.5(4) . . . 2_655 ?
C36 C31 B2 O3 169.1(2) . . . 2_655 ?
O1 B1 O2 SI1 52.3(5) 2_666 . . . ?
C13 B1 O2 SI1 -128.2(4) . . . . ?
O3 B2 O4 SI2 -14.5(5) 2_655 . . . ?
C31 B2 O4 SI2 165.3(2) . . . . ?
B1 O2 SI1 O1 -65.1(4) . . . . ?
B1 O2 SI1 C1 53.6(4) . . . . ?
B1 O2 SI1 C7 178.1(4) . . . . ?
B1 O1 SI1 O2 31.4(3) 2_666 . . . ?
B1 O1 SI1 C1 -86.9(3) 2_666 . . . ?
B1 O1 SI1 C7 148.5(3) 2_666 . . . ?
C2 C1 SI1 O2 121.4(2) . . . . ?
C6 C1 SI1 O2 -60.9(3) . . . . ?
C2 C1 SI1 O1 -117.5(2) . . . . ?
C6 C1 SI1 O1 60.2(3) . . . . ?
C2 C1 SI1 C7 1.9(3) . . . . ?
C6 C1 SI1 C7 179.6(2) . . . . ?
C12 C7 SI1 O2 -63.4(2) . . . . ?
C8 C7 SI1 O2 113.7(2) . . . . ?
C12 C7 SI1 O1 176.3(2) . . . . ?
C8 C7 SI1 O1 -6.5(3) . . . . ?
C12 C7 SI1 C1 56.2(3) . . . . ?
C8 C7 SI1 C1 -126.6(2) . . . . ?
B2 O3 SI2 O4 -20.8(5) 2_655 . . . ?
B2 O3 SI2 C25 96.7(5) 2_655 . . . ?
B2 O3 SI2 C19 -139.9(5) 2_655 . . . ?
B2 O4 SI2 O3 19.8(3) . . . . ?
B2 O4 SI2 C25 -98.0(3) . . . . ?
B2 O4 SI2 C19 139.5(3) . . . . ?
C26 C25 SI2 O3 -0.5(2) . . . . ?
C30 C25 SI2 O3 -178.3(2) . . . . ?
C26 C25 SI2 O4 121.7(2) . . . . ?
C30 C25 SI2 O4 -56.1(2) . . . . ?
C26 C25 SI2 C19 -120.2(2) . . . . ?
C30 C25 SI2 C19 62.0(2) . . . . ?
C20 C19 SI2 O3 -23.6(3) . . . . ?
C24 C19 SI2 O3 159.8(2) . . . . ?
C20 C19 SI2 O4 -146.8(2) . . . . ?
C24 C19 SI2 O4 36.5(2) . . . . ?
C20 C19 SI2 C25 95.4(3) . . . . ?
C24 C19 SI2 C25 -81.2(2) . . . . ?

_refine_diff_density_max         0.462
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.049



_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Compound_4_2019ncs0237_1b
_database_code_depnum_ccdc_archive 'CCDC 2051754'
loop_
_audit_author_name
_audit_author_address
'James Orton'
;UK National Crystallography Service, School of Chemistry, University of Southampton
United Kingdom
;
_audit_update_record             
;
2020-12-21 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
_audit_creation_date             2019-05-20
_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         '0.5(C108 H76 B4 F4 N4 O8 S2 Si4)'
_chemical_formula_sum            'C54 H38 B2 F2 N2 O4 S Si2'
_chemical_formula_weight         926.72
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H38B2F2N2O4SSi2'
_chemical_oxdiff_usercomment     93FR
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'
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'
S S 0.1246 0.1234 '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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   13.8634(2)
_cell_length_b                   13.8634(2)
_cell_length_c                   23.7340(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4561.53(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17298
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.1250
_cell_measurement_theta_min      2.0730
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1920
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and ether'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52919
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.701
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00  15.00   1.00   62.00    --  -11.20 -38.00 -60.00  116
  2  ω   -101.00  15.00   1.00   62.00    --  -11.20 -38.00 -30.00  116
  3  ω   -101.00 -30.00   1.00   62.00    --  -11.20 -38.00   0.00   71
  4  ω    -31.00  60.00   1.00   62.00    --  -11.20  19.00 -90.00   91
;
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with HF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0063257000
_diffrn_orient_matrix_UB_12      0.0150796000
_diffrn_orient_matrix_UB_13      0.0283311000
_diffrn_orient_matrix_UB_21      0.0470779000
_diffrn_orient_matrix_UB_22      0.0200022000
_diffrn_orient_matrix_UB_23      -0.0000427000
_diffrn_orient_matrix_UB_31      -0.0189887000
_diffrn_orient_matrix_UB_32      0.0445966000
_diffrn_orient_matrix_UB_33      -0.0095510000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.725
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4550
_reflns_number_total             5236
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 1704 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5236
_refine_ls_number_restraints     582
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      0.977
_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)+(0.0394P)²+0.9850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0837
_refine_special_details          
'There is disorder of the thiophene group. This required the use of various geometrical (SADI, FREE) and displacement (RIGU, SIMU) restraints.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 S21-C28 \\sim S21B-C28B
 with sigma of 0.02
 C27-C28 \\sim C27-C28B
 with sigma of 0.02
 C28-C29 \\sim C28B-C29B
 with sigma of 0.02
 S21-C27 \\sim S21B-C27
 with sigma of 0.04
 S21-C29 \\sim S21B-C29B
 with sigma of 0.04
 C27-C29 \\sim C27-C29B
 with sigma of 0.04
 C28B-C29B \\sim C28B_$1-C30B
 with sigma of 0.02
 C30B-C28B \\sim C29B-C28B_$1
 with sigma of 0.02
 C29B-S21B \\sim S21B-C30B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C28) = Uanis(C28B)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C28B)=1-FVAR(1)
 Sof(S21B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(H30B)=0.5*(1-FVAR(2))
 Sof(S21)=0.5*FVAR(2)
 Sof(C28)=Sof(C29)=Sof(H29)=FVAR(1)
6.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), C21(H21), C23(H23), C24(H24),
  C25(H25), C29(H29), C29B(H29B), C30B(H30B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.31699(4) 0.27894(5) 0.57868(2) 0.01733(15) Uani 1 1 d . U . . .
F1 F 0.00469(15) 0.72200(13) 0.59502(8) 0.0553(5) Uani 1 1 d . U . . .
O1 O 0.21002(12) 0.31088(12) 0.56051(6) 0.0212(4) Uani 1 1 d . U . . .
O2 O 0.20419(12) 0.37036(12) 0.46338(6) 0.0204(4) Uani 1 1 d . U . . .
N21 N 0.06575(14) 0.28019(14) 0.50461(7) 0.0189(4) Uani 1 1 d . U . . .
C1 C 0.10947(17) 0.45902(17) 0.53804(10) 0.0206(5) Uani 1 1 d . U . . .
C2 C 0.08781(18) 0.4750(2) 0.59484(10) 0.0262(6) Uani 1 1 d . U . . .
H2 H 0.097924 0.424076 0.620996 0.031 Uiso 1 1 calc R . . . .
C3 C 0.0520(2) 0.5626(2) 0.61455(12) 0.0328(6) Uani 1 1 d . U . . .
H3 H 0.037821 0.571857 0.653341 0.039 Uiso 1 1 calc R . . . .
C4 C 0.0378(2) 0.6349(2) 0.57613(13) 0.0374(7) Uani 1 1 d . U . . .
C5 C 0.0558(2) 0.6237(2) 0.51948(13) 0.0397(7) Uani 1 1 d . U . . .
H5 H 0.043367 0.674479 0.493567 0.048 Uiso 1 1 calc R . . . .
C6 C 0.0927(2) 0.53560(18) 0.50139(11) 0.0304(6) Uani 1 1 d . U . . .
H6 H 0.107032 0.527432 0.462534 0.037 Uiso 1 1 calc R . . . .
C7 C 0.39372(17) 0.38894(17) 0.58479(9) 0.0193(5) Uani 1 1 d . U . . .
C8 C 0.49295(18) 0.38625(19) 0.57531(10) 0.0261(5) Uani 1 1 d . U . . .
H8 H 0.522212 0.327423 0.563938 0.031 Uiso 1 1 calc R . . . .
C9 C 0.5501(2) 0.4682(2) 0.58217(12) 0.0314(6) Uani 1 1 d . U . . .
H9 H 0.617652 0.464627 0.575930 0.038 Uiso 1 1 calc R . . . .
C10 C 0.5084(2) 0.5546(2) 0.59806(11) 0.0312(6) Uani 1 1 d . U . . .
H10 H 0.547337 0.610244 0.603171 0.037 Uiso 1 1 calc R . . . .
C11 C 0.4104(2) 0.5598(2) 0.60647(12) 0.0326(6) Uani 1 1 d . U . . .
H11 H 0.381419 0.619469 0.616469 0.039 Uiso 1 1 calc R . . . .
C12 C 0.35347(19) 0.47763(19) 0.60033(10) 0.0266(6) Uani 1 1 d . U . . .
H12 H 0.285984 0.481884 0.606833 0.032 Uiso 1 1 calc R . . . .
C13 C 0.30061(16) 0.21551(17) 0.64791(9) 0.0186(5) Uani 1 1 d . U . . .
C14 C 0.35871(18) 0.13800(18) 0.66359(10) 0.0231(5) Uani 1 1 d . U . . .
H14 H 0.410331 0.119424 0.639607 0.028 Uiso 1 1 calc R . . . .
C15 C 0.3434(2) 0.08684(19) 0.71339(10) 0.0265(6) Uani 1 1 d . U . . .
H15 H 0.383266 0.033319 0.722507 0.032 Uiso 1 1 calc R . . . .
C16 C 0.26993(19) 0.11437(19) 0.74952(10) 0.0274(6) Uani 1 1 d . U . . .
H16 H 0.258770 0.079504 0.783360 0.033 Uiso 1 1 calc R . . . .
C17 C 0.21271(18) 0.19314(19) 0.73602(9) 0.0257(5) Uani 1 1 d . U . . .
H17 H 0.163518 0.213654 0.761174 0.031 Uiso 1 1 calc R . . . .
C18 C 0.22754(18) 0.24208(18) 0.68551(9) 0.0226(5) Uani 1 1 d . U . . .
H18 H 0.186919 0.294975 0.676326 0.027 Uiso 1 1 calc R . . . .
C21 C 0.00942(17) 0.29395(18) 0.45944(9) 0.0215(5) Uani 1 1 d . U . . .
H21 H 0.021047 0.348313 0.436037 0.026 Uiso 1 1 calc R . . . .
C22 C -0.06502(18) 0.23188(19) 0.44564(10) 0.0230(5) Uani 1 1 d . U . . .
C23 C -0.08232(19) 0.15268(19) 0.48082(11) 0.0268(6) Uani 1 1 d . U . . .
H23 H -0.132651 0.108402 0.472517 0.032 Uiso 1 1 calc R . . . .
C24 C -0.02494(19) 0.14007(19) 0.52778(10) 0.0255(5) Uani 1 1 d . U . . .
H24 H -0.035991 0.087386 0.552551 0.031 Uiso 1 1 calc R . . . .
C25 C 0.04841(18) 0.20445(18) 0.53843(9) 0.0220(5) Uani 1 1 d . U . . .
H25 H 0.087951 0.195050 0.570655 0.026 Uiso 1 1 calc R . . . .
C26 C -0.12090(18) 0.24709(19) 0.39550(10) 0.0267(6) Uani 1 1 d . U . . .
C27 C -0.16500(19) 0.2551(2) 0.35257(11) 0.0294(6) Uani 1 1 d D U . . .
B1 B 0.1575(2) 0.3584(2) 0.51710(11) 0.0196(6) Uani 1 1 d . U . . .
S21 S -0.17343(16) 0.17343(16) 0.250000 0.0426(18) Uani 0.669(15) 2 d DS TU P A
1
C28 C -0.2085(7) 0.2539(10) 0.2985(3) 0.0347(7) Uani 0.669(15) 1 d D U . A 1
C29 C -0.2841(5) 0.3105(5) 0.27754(19) 0.055(3) Uani 0.669(15) 1 d D U . A 1
H29 H -0.314097 0.360915 0.298166 0.066 Uiso 0.669(15) 1 calc R . . A 1
S21B S -0.1528(8) 0.2168(12) 0.2428(6) 0.049(3) Uani 0.166(7) 1 d D U . A 2
C28B C -0.2132(14) 0.2534(19) 0.3000(7) 0.0347(7) Uani 0.331(15) 1 d D U . A 2
C29B C -0.3104(12) 0.228(2) 0.2936(9) 0.063(7) Uani 0.166(7) 1 d D U . A 2
H29B H -0.355450 0.224760 0.323676 0.075 Uiso 0.166(7) 1 calc R . . A 2
C30B C -0.3337(13) 0.209(3) 0.2352(11) 0.081(10) Uani 0.166(7) 1 d D U . A 2
H30B H -0.396971 0.194172 0.222263 0.097 Uiso 0.166(7) 1 calc R . . A 2


_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 1.6067(17) . ?
Si1 O2 1.6179(16) 7_556 ?
Si1 C7 1.865(2) . ?
Si1 C13 1.877(2) . ?
F1 C4 1.368(3) . ?
O1 B1 1.424(3) . ?
O2 B1 1.440(3) . ?
N21 C21 1.340(3) . ?
N21 C25 1.343(3) . ?
N21 B1 1.697(3) . ?
C1 C2 1.399(3) . ?
C1 C6 1.392(4) . ?
C1 B1 1.623(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.369(4) . ?
C4 C5 1.376(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(3) . ?
C7 C12 1.400(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(3) . ?
C13 C18 1.399(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(3) . ?
C18 H18 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.383(4) . ?
C22 C23 1.400(4) . ?
C22 C26 1.436(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.194(3) . ?
C27 C28 1.417(8) . ?
C27 C28B 1.415(16) . ?
S21 C28 1.676(10) . ?
C28 C29 1.400(10) . ?
C29 C29 1.406(9) 8 ?
C29 H29 0.9500 . ?
S21B C28B 1.73(3) 8 ?
S21B C28B 1.673(18) . ?
C28B C29B 1.401(19) . ?
C28B C30B 1.39(2) 8 ?
C29B H29B 0.9500 . ?
C29B C30B 1.45(3) . ?
C30B H30B 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 115.65(9) . 7_556 ?
O1 Si1 C7 108.78(10) . . ?
O1 Si1 C13 104.62(9) . . ?
O2 Si1 C7 108.11(10) 7_556 . ?
O2 Si1 C13 107.18(10) 7_556 . ?
C7 Si1 C13 112.58(10) . . ?
B1 O1 Si1 142.59(15) . . ?
B1 O2 Si1 141.45(16) . 7_556 ?
C21 N21 C25 119.0(2) . . ?
C21 N21 B1 119.03(19) . . ?
C25 N21 B1 121.95(19) . . ?
C2 C1 B1 121.3(2) . . ?
C6 C1 C2 116.5(2) . . ?
C6 C1 B1 122.2(2) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 C1 122.5(2) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 121.1 . . ?
C4 C3 C2 117.8(2) . . ?
C4 C3 H3 121.1 . . ?
F1 C4 C3 118.4(3) . . ?
F1 C4 C5 118.7(3) . . ?
C3 C4 C5 122.9(3) . . ?
C4 C5 H5 121.1 . . ?
C4 C5 C6 117.8(3) . . ?
C6 C5 H5 121.1 . . ?
C1 C6 C5 122.5(3) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C8 C7 Si1 121.89(19) . . ?
C8 C7 C12 117.3(2) . . ?
C12 C7 Si1 120.76(19) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.3(2) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.3 . . ?
C11 C12 C7 121.3(2) . . ?
C11 C12 H12 119.3 . . ?
C14 C13 Si1 121.67(17) . . ?
C14 C13 C18 116.8(2) . . ?
C18 C13 Si1 121.49(18) . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 122.0(2) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(2) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.9(2) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.1 . . ?
C17 C18 C13 121.8(2) . . ?
C17 C18 H18 119.1 . . ?
N21 C21 H21 118.8 . . ?
N21 C21 C22 122.4(2) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C23 118.3(2) . . ?
C21 C22 C26 120.5(2) . . ?
C23 C22 C26 121.1(2) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.8(2) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.5(2) . . ?
C25 C24 H24 120.3 . . ?
N21 C25 C24 122.0(2) . . ?
N21 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C27 C26 C22 176.3(3) . . ?
C26 C27 C28 171.7(5) . . ?
C26 C27 C28B 173.1(11) . . ?
O1 B1 O2 117.6(2) . . ?
O1 B1 N21 102.36(19) . . ?
O1 B1 C1 112.70(19) . . ?
O2 B1 N21 104.83(17) . . ?
O2 B1 C1 110.9(2) . . ?
C1 B1 N21 107.18(19) . . ?
C27 C28 S21 120.4(7) . . ?
C29 C28 C27 129.4(8) . . ?
C29 C28 S21 110.2(5) . . ?
C28 C29 C29 112.3(4) . 8 ?
C28 C29 H29 123.8 . . ?
C29 C29 H29 123.8 8 . ?
C28B S21B C28B 94.7(12) . 8 ?
C27 C28B S21B 123.1(15) . 8 ?
C27 C28B S21B 119.0(14) . . ?
S21B C28B S21B 44.9(11) . 8 ?
C29B C28B C27 123.7(18) . . ?
C29B C28B S21B 73.0(15) . 8 ?
C29B C28B S21B 108.5(12) . . ?
C30B C28B C27 119.6(19) 8 . ?
C30B C28B S21B 107.1(14) 8 8 ?
C30B C28B S21B 74.6(17) 8 . ?
C30B C28B C29B 100(3) 8 . ?
S21B C29B H29B 140.4 8 . ?
C28B C29B S21B 61.5(12) . 8 ?
C28B C29B H29B 124.3 . . ?
C28B C29B C30B 111.4(13) . . ?
C30B C29B S21B 67.0(12) . 8 ?
C30B C29B H29B 124.3 . . ?
S21B C30B H30B 143.4 8 . ?
C28B C30B S21B 59.5(12) 8 8 ?
C28B C30B C29B 112.7(13) 8 . ?
C28B C30B H30B 123.6 8 . ?
C29B C30B S21B 67.5(13) . 8 ?
C29B C30B H30B 123.6 . . ?

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 17.1(4) . . . . ?
Si1 O1 B1 N21 131.4(2) . . . . ?
Si1 O1 B1 C1 -113.8(3) . . . . ?
Si1 O2 B1 O1 34.4(4) 7_556 . . . ?
Si1 O2 B1 N21 -78.5(3) 7_556 . . . ?
Si1 O2 B1 C1 166.16(19) 7_556 . . . ?
Si1 C7 C8 C9 -177.4(2) . . . . ?
Si1 C7 C12 C11 178.3(2) . . . . ?
Si1 C13 C14 C15 -176.14(19) . . . . ?
Si1 C13 C18 C17 177.64(18) . . . . ?
F1 C4 C5 C6 177.8(3) . . . . ?
O1 Si1 C7 C8 -151.21(19) . . . . ?
O1 Si1 C7 C12 30.1(2) . . . . ?
O1 Si1 C13 C14 146.30(19) . . . . ?
O1 Si1 C13 C18 -31.8(2) . . . . ?
O2 Si1 O1 B1 -61.7(3) 7_556 . . . ?
O2 Si1 C7 C8 -24.9(2) 7_556 . . . ?
O2 Si1 C7 C12 156.41(18) 7_556 . . . ?
O2 Si1 C13 C14 23.0(2) 7_556 . . . ?
O2 Si1 C13 C18 -155.08(18) 7_556 . . . ?
N21 C21 C22 C23 0.8(3) . . . . ?
N21 C21 C22 C26 -177.3(2) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
C2 C1 B1 O1 -25.0(3) . . . . ?
C2 C1 B1 O2 -159.3(2) . . . . ?
C2 C1 B1 N21 86.9(3) . . . . ?
C2 C3 C4 F1 -178.6(2) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C3 C4 C5 C6 -2.0(5) . . . . ?
C4 C5 C6 C1 1.6(4) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
C6 C1 B1 O1 151.3(2) . . . . ?
C6 C1 B1 O2 17.1(3) . . . . ?
C6 C1 B1 N21 -96.8(3) . . . . ?
C7 Si1 O1 B1 60.2(3) . . . . ?
C7 Si1 C13 C14 -95.7(2) . . . . ?
C7 Si1 C13 C18 86.2(2) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C8 C7 C12 C11 -0.4(4) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
C9 C10 C11 C12 1.6(4) . . . . ?
C10 C11 C12 C7 -1.0(4) . . . . ?
C12 C7 C8 C9 1.3(4) . . . . ?
C13 Si1 O1 B1 -179.3(3) . . . . ?
C13 Si1 C7 C8 93.3(2) . . . . ?
C13 Si1 C7 C12 -85.4(2) . . . . ?
C13 C14 C15 C16 -1.5(4) . . . . ?
C14 C13 C18 C17 -0.5(3) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C15 C16 C17 C18 2.0(4) . . . . ?
C16 C17 C18 C13 -1.5(4) . . . . ?
C18 C13 C14 C15 2.0(4) . . . . ?
C21 N21 C25 C24 0.6(3) . . . . ?
C21 N21 B1 O1 -169.34(18) . . . . ?
C21 N21 B1 O2 -46.0(3) . . . . ?
C21 N21 B1 C1 71.9(2) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C23 C24 C25 -0.9(4) . . . . ?
C23 C24 C25 N21 0.5(4) . . . . ?
C25 N21 C21 C22 -1.3(3) . . . . ?
C25 N21 B1 O1 10.1(3) . . . . ?
C25 N21 B1 O2 133.5(2) . . . . ?
C25 N21 B1 C1 -108.6(2) . . . . ?
C26 C22 C23 C24 178.4(2) . . . . ?
C27 C28 C29 C29 -176.8(10) . . . 8 ?
C27 C28B C29B S21B -119(2) . . . 8 ?
C27 C28B C29B C30B -165(3) . . . . ?
B1 N21 C21 C22 178.2(2) . . . . ?
B1 N21 C25 C24 -178.9(2) . . . . ?
B1 C1 C2 C3 176.1(2) . . . . ?
B1 C1 C6 C5 -176.9(3) . . . . ?
S21 C28 C29 C29 0.7(13) . . . 8 ?
S21B C28B C29B S21B 28.0(14) . . . 8 ?
S21B C28B C29B C30B -18(3) . . . . ?
S21B C28B C29B C30B -46(2) 8 . . . ?
S21B C29B C30B C28B -40(2) 8 . . 8 ?
C28B S21B C28B C27 171(2) 8 . . . ?
C28B S21B C28B S21B 61.6(10) 8 . . 8 ?
C28B S21B C28B C29B 22(2) 8 . . . ?
C28B S21B C28B C30B -73.6(17) 8 . . 8 ?
C28B C29B C30B S21B 44(2) . . . 8 ?
C28B C29B C30B C28B 4(4) . . . 8 ?
C30B C28B C29B S21B 104.9(17) 8 . . 8 ?
C30B C28B C29B C30B 59(3) 8 . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id 93FR
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.923
_oxdiff_exptl_absorpt_empirical_full_min 0.413
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Compound_5_2019ncs0025_2b
_database_code_depnum_ccdc_archive 'CCDC 2051755'
loop_
_audit_author_name
_audit_author_address
'James Orton'
;UK National Crystallography Service, School of Chemistry, University of Southampton
United Kingdom
;
_audit_update_record             
;
2020-12-21 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
_audit_creation_date             2019-02-08
_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         '0.5(C108 H72 B4 F8 N4 O8 S2 Si4)'
_chemical_formula_sum            'C54 H36 B2 F4 N2 O4 S Si2'
_chemical_formula_weight         962.71
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H36 B2 F4N2 O4 S Si2'
_chemical_oxdiff_usercomment     A2_EP93F2R
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 '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'

_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      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   19.62160(10)
_cell_length_b                   19.62160(10)
_cell_length_c                   23.8883(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9197.17(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    39435
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.2080
_cell_measurement_theta_min      3.6780
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.740
_exptl_absorpt_coefficient_mu    1.690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.18b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_colour_modifier   pale
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3968
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and ether'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            49836
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_min         2.252
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 -43.00   0.50    0.50    --    0.00  20.00   0.00   52
  2  ω     39.00  66.00   0.50    0.50    --    0.00  20.00   0.00   54
  3  ω    -11.00  85.00   0.50    0.50    --    0.00  30.00  90.00  192
  4  ω    -16.00   9.00   0.50    0.50    --    5.00   8.00 -93.00   50
  5  ω   -100.00 -60.00   0.50    2.00    --  -90.00   8.00 -93.00   80
  6  ω   -111.00 -81.00   0.50    2.00    --  -90.00  59.00  81.74   60
  7  ω   -163.00-127.00   0.50    2.00    --  -90.00  59.00  81.74   72
  8  ω    -66.00 -40.00   0.50    2.00    --  -90.00  59.00  81.74   52
  9  ω    -45.00 -19.00   0.50    2.00    --  -90.00  47.00 155.24   52
 10  ω    -80.00 -50.00   0.50    2.00    --  -90.00  47.00 155.24   60
 11  ω   -163.00-134.00   0.50    2.00    --  -90.00  59.00 101.39   58
 12  ω   -168.00  -2.00   0.50    2.00    --  -90.00  53.00 -63.33  332
 13  ω   -179.00 -23.00   0.50    2.00    --  -90.00  59.00  25.76  312
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter χ goniometer'
_diffrn_measurement_device_type  
'Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11 goniometer and HyPix 6000 detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0112736000
_diffrn_orient_matrix_UB_12      0.0197905000
_diffrn_orient_matrix_UB_13      0.0617148000
_diffrn_orient_matrix_UB_21      0.0006449000
_diffrn_orient_matrix_UB_22      0.0758819000
_diffrn_orient_matrix_UB_23      -0.0163273000
_diffrn_orient_matrix_UB_31      -0.0777691000
_diffrn_orient_matrix_UB_32      -0.0022850000
_diffrn_orient_matrix_UB_33      -0.0090854000
_diffrn_radiation_collimation    'Varimax focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_wavelength_determination fundamental
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    0.924
_reflns_Friedel_fraction_max     0.915
_reflns_number_gt                15953
_reflns_number_total             16155
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 7254 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1312
_refine_ls_number_reflns         16155
_refine_ls_number_restraints     444
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.031
_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)+(0.0693P)²+0.6345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0883
_refine_special_details          
'The thiophene rings are both disordered over 2 positions. As such various geometrical (SADI, BUMP) and displacement (SIMU, RIGU) restraints have been employed. Displacement constraints (EADP) were also used for the connecting carbon atoms of the thiophene rings.'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5919(13)
 0.4081(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 S101-C108 \\sim S301-C308
 with sigma of 0.02
 S101-C111 \\sim S301-C311
 with sigma of 0.02
 C112-C111 \\sim C112-C311
 with sigma of 0.02
 C107-C108 \\sim C107-C308
 with sigma of 0.02
 C108-C109 \\sim C308-C309
 with sigma of 0.02
 C111-C110 \\sim C311-C310
 with sigma of 0.02
 C110-C109 \\sim C310-C309
 with sigma of 0.02
 S101-C112 \\sim S301-C112
 with sigma of 0.04
 S101-C107 \\sim S301-C107
 with sigma of 0.04
 S101-C110 \\sim S301-C310
 with sigma of 0.04
 S101-C109 \\sim S301-C309
 with sigma of 0.04
 C112-C110 \\sim C112-C310
 with sigma of 0.04
 C107-C109 \\sim C107-C309
 with sigma of 0.04
 C108-C111 \\sim C308-C311
 with sigma of 0.04
 C108-C110 \\sim C308-C310
 with sigma of 0.04
 C111-C109 \\sim C311-C309
 with sigma of 0.04
 S41-C51 \\sim S241-C251
 with sigma of 0.02
 S41-C48 \\sim S241-C248
 with sigma of 0.02
 C47-C48 \\sim C47-C248
 with sigma of 0.02
 C52-C51 \\sim C52-C251
 with sigma of 0.02
 C51-C50 \\sim C251-C250
 with sigma of 0.02
 C48-C49 \\sim C248-C249
 with sigma of 0.02
 C50-C49 \\sim C250-C249
 with sigma of 0.02
 S41-C47 \\sim S241-C47
 with sigma of 0.04
 S41-C52 \\sim S241-C52
 with sigma of 0.04
 S41-C50 \\sim S241-C250
 with sigma of 0.04
 S41-C49 \\sim S241-C249
 with sigma of 0.04
 C47-C49 \\sim C47-C249
 with sigma of 0.04
 C52-C50 \\sim C52-C250
 with sigma of 0.04
 C51-C48 \\sim C251-C248
 with sigma of 0.04
 C51-C49 \\sim C251-C249
 with sigma of 0.04
 C48-C50 \\sim C248-C250
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
S101 \\sim C108 \\sim C109 \\sim C110 \\sim C111 \\sim S301 \\sim C308 \\sim
C309 \\sim C310 \\sim C311: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
S41 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim S241 \\sim C248 \\sim C249
\\sim C250 \\sim C251: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C308) = Uanis(C108)
Uanis(C111) = Uanis(C311)
Uanis(C248) = Uanis(C48)
Uanis(C51) = Uanis(C251)
5. Rigid body (RIGU) restrains
 S101, C108, C109, C110, C111, S301, C308, C309, C310, C311
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 S41, C48, C49, C50, C51, S241, C248, C249, C250, C251
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(S301)=Sof(C308)=Sof(C309)=Sof(H309)=Sof(C310)=Sof(H310)=Sof(C311)=1-FVAR(1)
 Sof(S101)=Sof(C108)=Sof(C109)=Sof(H109)=Sof(C110)=Sof(H110)=Sof(C111)=FVAR(1)
 Sof(S241)=Sof(C248)=Sof(C249)=Sof(H249)=Sof(C250)=Sof(H250)=Sof(C251)=1-FVAR(2)
 Sof(S41)=Sof(C48)=Sof(C49)=Sof(H49)=Sof(C50)=Sof(H50)=Sof(C51)=FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C10(H10), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C41(H41), C43(H43), C44(H44), C45(H45), C54(H54),
  C55(H55), C56(H56), C58(H58), C62(H62), C64(H64), C66(H66), C68(H68),
 C70(H70), C72(H72), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C80(H80),
  C81(H81), C82(H82), C83(H83), C84(H84), C86(H86), C87(H87), C88(H88),
 C89(H89), C90(H90), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96),
 C101(H101), C103(H103), C104(H104), C105(H105), C114(H114), C115(H115),
 C116(H116), C118(H118), C49(H49), C50(H50), C109(H109), C110(H110), C249(H249),
  C250(H250), C309(H309), C310(H310)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.23847(6) 0.44117(6) 0.97435(4) 0.0156(2) Uani 1 1 d . . . . .
Si2 Si 0.27312(6) 0.44326(6) 0.81565(4) 0.0157(2) Uani 1 1 d . . . . .
Si61 Si 0.27183(6) 1.04980(6) 0.47322(4) 0.0149(2) Uani 1 1 d . . . . .
Si62 Si 0.23354(6) 1.04954(6) 0.31605(4) 0.0155(2) Uani 1 1 d . . . . .
F1 F 0.54065(15) 0.44586(17) 1.05173(12) 0.0379(7) Uani 1 1 d . . . . .
F2 F 0.59143(14) 0.39982(16) 0.86376(12) 0.0416(7) Uani 1 1 d . . . . .
F3 F -0.06902(14) 0.36903(14) 0.91433(12) 0.0335(6) Uani 1 1 d . . . . .
F4 F -0.02139(16) 0.44469(18) 0.73261(12) 0.0383(7) Uani 1 1 d . . . . .
F61 F 0.58171(15) 1.11226(16) 0.41323(13) 0.0420(8) Uani 1 1 d . . . . .
F62 F 0.53082(16) 1.03806(15) 0.23077(12) 0.0325(6) Uani 1 1 d . . . . .
F63 F -0.01961(16) 1.04745(18) 0.56270(12) 0.0393(8) Uani 1 1 d . . . . .
F64 F -0.06691(16) 1.13427(17) 0.38468(13) 0.0456(8) Uani 1 1 d . . . . .
O1 O 0.30854(16) 0.47522(16) 0.95462(13) 0.0209(7) Uani 1 1 d . . . . .
O2 O 0.17472(17) 0.45097(16) 0.93179(13) 0.0198(7) Uani 1 1 d . . . . .
O3 O 0.20490(17) 0.48206(16) 0.83551(13) 0.0204(7) Uani 1 1 d . . . . .
O4 O 0.33728(16) 0.45092(16) 0.85734(13) 0.0179(6) Uani 1 1 d . . . . .
O61 O 0.33443(16) 1.04167(16) 0.42957(13) 0.0184(6) Uani 1 1 d . . . . .
O62 O 0.20332(16) 1.01107(16) 0.45485(13) 0.0195(7) Uani 1 1 d . . . . .
O63 O 0.17094(15) 1.04219(16) 0.35965(12) 0.0164(6) Uani 1 1 d . . . . .
O64 O 0.30341(16) 1.01154(16) 0.33329(13) 0.0186(6) Uani 1 1 d . . . . .
N41 N 0.35877(19) 0.5655(2) 0.89853(15) 0.0173(8) Uani 1 1 d . . . . .
N42 N 0.35775(18) 0.9251(2) 0.39135(15) 0.0169(8) Uani 1 1 d . . . . .
N101 N 0.14292(19) 0.9274(2) 0.39830(15) 0.0168(8) Uani 1 1 d . . . . .
N102 N 0.14545(18) 0.56623(19) -0.10772(15) 0.0166(7) Uani 1 1 d . . . . .
C1 C 0.4330(2) 0.4577(2) 0.92769(19) 0.0200(9) Uani 1 1 d . . . . .
C2 C 0.4555(2) 0.4603(2) 0.98356(19) 0.0218(9) Uani 1 1 d . . . . .
H2 H 0.425024 0.474760 1.012052 0.026 Uiso 1 1 calc R . . . .
C3 C 0.5207(3) 0.4422(2) 0.9975(2) 0.0273(10) Uani 1 1 d . . . . .
C4 C 0.5685(2) 0.4226(2) 0.9583(2) 0.0320(11) Uani 1 1 d . . . . .
H4 H 0.614159 0.411983 0.968326 0.038 Uiso 1 1 calc R . . . .
C5 C 0.5461(2) 0.4195(2) 0.90383(19) 0.0278(10) Uani 1 1 d . . . . .
C6 C 0.4807(2) 0.4373(2) 0.88769(19) 0.0215(9) Uani 1 1 d . . . . .
H6 H 0.468195 0.435508 0.849295 0.026 Uiso 1 1 calc R . . . .
C7 C 0.0808(2) 0.4541(2) 0.85898(18) 0.0192(9) Uani 1 1 d . . . . .
C8 C 0.0376(2) 0.4222(2) 0.89602(17) 0.0191(9) Uani 1 1 d . . . . .
H8 H 0.050461 0.416376 0.934048 0.023 Uiso 1 1 calc R . . . .
C9 C -0.0248(2) 0.3988(2) 0.87730(19) 0.0245(9) Uani 1 1 d . . . . .
C10 C -0.0461(2) 0.4042(2) 0.82260(19) 0.0261(9) Uani 1 1 d . . . . .
H10 H -0.088713 0.386687 0.810353 0.031 Uiso 1 1 calc R . . . .
C11 C -0.0021(3) 0.4366(3) 0.78696(19) 0.0276(10) Uani 1 1 d . . . . .
C12 C 0.0616(2) 0.4609(2) 0.80302(18) 0.0187(9) Uani 1 1 d . . . . .
H12 H 0.091304 0.481503 0.776559 0.022 Uiso 1 1 calc R . . . .
C13 C 0.2547(2) 0.3487(2) 0.9841(2) 0.0197(10) Uani 1 1 d . . . . .
C14 C 0.3185(2) 0.3266(3) 1.0054(2) 0.0214(9) Uani 1 1 d . . . . .
H14 H 0.352911 0.359146 1.013544 0.026 Uiso 1 1 calc R . . . .
C15 C 0.3311(3) 0.2579(3) 1.0146(2) 0.0295(11) Uani 1 1 d . . . . .
H15 H 0.373858 0.244080 1.029441 0.035 Uiso 1 1 calc R . . . .
C16 C 0.2822(3) 0.2092(2) 1.0022(2) 0.0274(11) Uani 1 1 d . . . . .
H16 H 0.291359 0.162266 1.008414 0.033 Uiso 1 1 calc R . . . .
C17 C 0.2194(3) 0.2298(2) 0.9807(2) 0.0275(10) Uani 1 1 d . . . . .
H17 H 0.185443 0.196848 0.972384 0.033 Uiso 1 1 calc R . . . .
C18 C 0.2066(3) 0.2981(3) 0.9714(2) 0.0265(11) Uani 1 1 d . . . . .
H18 H 0.163956 0.311248 0.955857 0.032 Uiso 1 1 calc R . . . .
C19 C 0.2151(2) 0.4844(2) 1.04103(19) 0.0208(9) Uani 1 1 d . . . . .
C20 C 0.2655(2) 0.5095(2) 1.07785(19) 0.0205(9) Uani 1 1 d . . . . .
H20 H 0.312092 0.503793 1.068241 0.025 Uiso 1 1 calc R . . . .
C21 C 0.2492(2) 0.5422(3) 1.1276(2) 0.0252(11) Uani 1 1 d . . . . .
H21 H 0.284198 0.558325 1.151664 0.030 Uiso 1 1 calc R . . . .
C22 C 0.1806(3) 0.5510(2) 1.14178(18) 0.0260(11) Uani 1 1 d . . . . .
H22 H 0.168818 0.574424 1.175219 0.031 Uiso 1 1 calc R . . . .
C23 C 0.1304(3) 0.5261(2) 1.1077(2) 0.0254(10) Uani 1 1 d . . . . .
H23 H 0.083878 0.531411 1.117710 0.030 Uiso 1 1 calc R . . . .
C24 C 0.1480(2) 0.4928(2) 1.0582(2) 0.0213(10) Uani 1 1 d . . . . .
H24 H 0.112592 0.475113 1.035234 0.026 Uiso 1 1 calc R . . . .
C25 C 0.2941(2) 0.4855(2) 0.74723(18) 0.0170(9) Uani 1 1 d . . . . .
C26 C 0.2434(3) 0.5097(3) 0.7116(2) 0.0241(10) Uani 1 1 d . . . . .
H26 H 0.196885 0.503653 0.721591 0.029 Uiso 1 1 calc R . . . .
C27 C 0.2594(3) 0.5429(3) 0.6615(2) 0.0251(10) Uani 1 1 d . . . . .
H27 H 0.223735 0.557813 0.637579 0.030 Uiso 1 1 calc R . . . .
C28 C 0.3260(3) 0.5542(2) 0.64622(19) 0.0247(10) Uani 1 1 d . . . . .
H28 H 0.336584 0.577947 0.612670 0.030 Uiso 1 1 calc R . . . .
C29 C 0.3782(3) 0.5299(2) 0.6812(2) 0.0218(9) Uani 1 1 d . . . . .
H29 H 0.424547 0.536855 0.671160 0.026 Uiso 1 1 calc R . . . .
C30 C 0.3625(2) 0.4958(2) 0.7302(2) 0.0180(9) Uani 1 1 d . . . . .
H30 H 0.398415 0.478977 0.752969 0.022 Uiso 1 1 calc R . . . .
C31 C 0.2530(2) 0.3504(2) 0.80759(18) 0.0191(9) Uani 1 1 d . . . . .
C32 C 0.1919(3) 0.3297(3) 0.7837(2) 0.0273(11) Uani 1 1 d . . . . .
H32 H 0.160241 0.363212 0.771458 0.033 Uiso 1 1 calc R . . . .
C33 C 0.1759(3) 0.2607(3) 0.7771(3) 0.0328(12) Uani 1 1 d . . . . .
H33 H 0.133178 0.247538 0.761883 0.039 Uiso 1 1 calc R . . . .
C34 C 0.2225(3) 0.2123(3) 0.7930(3) 0.0329(12) Uani 1 1 d . . . . .
H34 H 0.212542 0.165339 0.787642 0.039 Uiso 1 1 calc R . . . .
C35 C 0.2842(3) 0.2314(3) 0.8168(3) 0.0351(12) Uani 1 1 d . . . . .
H35 H 0.315950 0.197947 0.828701 0.042 Uiso 1 1 calc R . . . .
C36 C 0.2987(3) 0.3005(2) 0.8229(2) 0.0246(10) Uani 1 1 d . . . . .
H36 H 0.341469 0.313555 0.838084 0.030 Uiso 1 1 calc R . . . .
C41 C 0.3921(2) 0.5895(2) 0.85387(18) 0.0179(9) Uani 1 1 d . . . . .
H41 H 0.413341 0.557810 0.829397 0.021 Uiso 1 1 calc R . . . .
C42 C 0.3972(2) 0.6585(3) 0.8415(2) 0.0219(10) Uani 1 1 d . . . . .
C43 C 0.3654(3) 0.7040(3) 0.8779(2) 0.0265(11) Uani 1 1 d . . . . .
H43 H 0.368025 0.751708 0.871218 0.032 Uiso 1 1 calc R . . . .
C44 C 0.3298(2) 0.6793(3) 0.92399(19) 0.0214(9) Uani 1 1 d . . . . .
H44 H 0.306887 0.709495 0.948757 0.026 Uiso 1 1 calc R . . . .
C45 C 0.3287(2) 0.6102(2) 0.9327(2) 0.0193(9) Uani 1 1 d . . . . .
H45 H 0.305391 0.593257 0.964686 0.023 Uiso 1 1 calc R . . . .
C46 C 0.4304(2) 0.6816(2) 0.79310(18) 0.0204(9) Uani 1 1 d . . . . .
C47 C 0.4530(3) 0.7054(2) 0.7502(2) 0.0234(10) Uani 1 1 d D . . . .
C52 C 0.4508(2) 0.8000(3) 0.5473(2) 0.0254(10) Uani 1 1 d D . . . .
C53 C 0.4297(2) 0.8162(2) 0.50304(19) 0.0213(10) Uani 1 1 d . . . . .
C54 C 0.3285(2) 0.8783(3) 0.3575(2) 0.0205(9) Uani 1 1 d . . . . .
H54 H 0.304714 0.893108 0.325007 0.025 Uiso 1 1 calc R . . . .
C55 C 0.3325(3) 0.8091(2) 0.3692(2) 0.0236(10) Uani 1 1 d . . . . .
H55 H 0.311791 0.776908 0.344780 0.028 Uiso 1 1 calc R . . . .
C56 C 0.3660(3) 0.7874(2) 0.4158(2) 0.0225(10) Uani 1 1 d . . . . .
H56 H 0.368605 0.740194 0.424289 0.027 Uiso 1 1 calc R . . . .
C57 C 0.3966(2) 0.8355(3) 0.4509(2) 0.0201(9) Uani 1 1 d . . . . .
C58 C 0.3918(2) 0.9044(2) 0.43761(19) 0.0189(9) Uani 1 1 d . . . . .
H58 H 0.412572 0.937257 0.461289 0.023 Uiso 1 1 calc R . . . .
C61 C 0.4278(2) 1.0340(2) 0.35730(18) 0.0174(8) Uani 1 1 d . . . . .
C62 C 0.4732(2) 1.0641(2) 0.39472(19) 0.0246(10) Uani 1 1 d . . . . .
H62 H 0.460530 1.071464 0.432628 0.029 Uiso 1 1 calc R . . . .
C63 C 0.5372(2) 1.0831(2) 0.37569(19) 0.0281(11) Uani 1 1 d . . . . .
C64 C 0.5589(2) 1.0754(2) 0.32161(19) 0.0276(10) Uani 1 1 d . . . . .
H64 H 0.602928 1.089360 0.309613 0.033 Uiso 1 1 calc R . . . .
C65 C 0.5124(2) 1.0460(2) 0.28583(19) 0.0233(9) Uani 1 1 d . . . . .
C66 C 0.4471(2) 1.0264(2) 0.30140(18) 0.0201(9) Uani 1 1 d . . . . .
H66 H 0.416289 1.008281 0.274604 0.024 Uiso 1 1 calc R . . . .
C67 C 0.0806(2) 1.0402(2) 0.43386(19) 0.0186(9) Uani 1 1 d . . . . .
C68 C 0.0603(2) 1.0311(2) 0.48977(19) 0.0234(10) Uani 1 1 d . . . . .
H68 H 0.088658 1.006325 0.514787 0.028 Uiso 1 1 calc R . . . .
C69 C -0.0003(2) 1.0577(3) 0.50844(18) 0.0254(10) Uani 1 1 d . . . . .
C70 C -0.0445(3) 1.0924(3) 0.4749(2) 0.0331(11) Uani 1 1 d . . . . .
H70 H -0.086211 1.110367 0.488738 0.040 Uiso 1 1 calc R . . . .
C71 C -0.0249(3) 1.1000(2) 0.4191(2) 0.0320(11) Uani 1 1 d . . . . .
C72 C 0.0361(2) 1.0748(2) 0.3986(2) 0.0261(10) Uani 1 1 d . . . . .
H72 H 0.047611 1.081196 0.360368 0.031 Uiso 1 1 calc R . . . .
C73 C 0.2988(2) 1.0087(2) 0.53996(19) 0.0175(9) Uani 1 1 d . . . . .
C74 C 0.3663(2) 1.0071(2) 0.55703(19) 0.0207(9) Uani 1 1 d . . . . .
H74 H 0.399749 1.028512 0.534319 0.025 Uiso 1 1 calc R . . . .
C75 C 0.3868(3) 0.9751(3) 0.6063(2) 0.0254(10) Uani 1 1 d . . . . .
H75 H 0.433590 0.974225 0.616592 0.031 Uiso 1 1 calc R . . . .
C76 C 0.3384(3) 0.9446(3) 0.64009(19) 0.0246(10) Uani 1 1 d . . . . .
H76 H 0.352166 0.922148 0.673461 0.030 Uiso 1 1 calc R . . . .
C77 C 0.2695(3) 0.9465(3) 0.6257(2) 0.0282(11) Uani 1 1 d . . . . .
H77 H 0.236162 0.926381 0.649341 0.034 Uiso 1 1 calc R . . . .
C78 C 0.2506(2) 0.9781(2) 0.5763(2) 0.0214(10) Uani 1 1 d . . . . .
H78 H 0.203662 0.979406 0.566494 0.026 Uiso 1 1 calc R . . . .
C79 C 0.2535(2) 1.1425(2) 0.48108(19) 0.0181(9) Uani 1 1 d . . . . .
C80 C 0.3016(3) 1.1920(3) 0.4660(2) 0.0288(11) Uani 1 1 d . . . . .
H80 H 0.343866 1.178165 0.450222 0.035 Uiso 1 1 calc R . . . .
C81 C 0.2884(3) 1.2615(3) 0.4739(2) 0.0330(12) Uani 1 1 d . . . . .
H81 H 0.322671 1.294139 0.465601 0.040 Uiso 1 1 calc R . . . .
C82 C 0.2264(3) 1.2825(3) 0.4936(3) 0.0364(13) Uani 1 1 d . . . . .
H82 H 0.216922 1.329703 0.497559 0.044 Uiso 1 1 calc R . . . .
C83 C 0.1774(3) 1.2344(3) 0.5078(3) 0.0403(14) Uani 1 1 d . . . . .
H83 H 0.134253 1.248969 0.521320 0.048 Uiso 1 1 calc R . . . .
C84 C 0.1910(3) 1.1652(3) 0.5023(2) 0.0282(11) Uani 1 1 d . . . . .
H84 H 0.157409 1.132814 0.513092 0.034 Uiso 1 1 calc R . . . .
C85 C 0.2529(2) 1.1427(2) 0.30773(17) 0.0178(9) Uani 1 1 d . . . . .
C86 C 0.2059(3) 1.1928(2) 0.3215(2) 0.0224(10) Uani 1 1 d . . . . .
H86 H 0.162729 1.179631 0.335867 0.027 Uiso 1 1 calc R . . . .
C87 C 0.2201(3) 1.2619(3) 0.3147(2) 0.0326(12) Uani 1 1 d . . . . .
H87 H 0.187731 1.295445 0.325382 0.039 Uiso 1 1 calc R . . . .
C88 C 0.2829(3) 1.2810(3) 0.2919(2) 0.0280(11) Uani 1 1 d . . . . .
H88 H 0.292889 1.327892 0.286150 0.034 Uiso 1 1 calc R . . . .
C89 C 0.3301(3) 1.2327(3) 0.2779(2) 0.0284(11) Uani 1 1 d . . . . .
H89 H 0.373192 1.246060 0.263453 0.034 Uiso 1 1 calc R . . . .
C90 C 0.3150(3) 1.1634(2) 0.2848(2) 0.0258(11) Uani 1 1 d . . . . .
H90 H 0.347487 1.130090 0.273758 0.031 Uiso 1 1 calc R . . . .
C91 C 0.2069(2) 1.0079(2) 0.24886(18) 0.0180(9) Uani 1 1 d . . . . .
C92 C 0.1371(2) 1.0056(2) 0.23311(19) 0.0179(9) Uani 1 1 d . . . . .
H92 H 0.104117 1.027620 0.255957 0.021 Uiso 1 1 calc R . . . .
C93 C 0.1161(3) 0.9719(2) 0.18495(19) 0.0221(9) Uani 1 1 d . . . . .
H93 H 0.069012 0.969719 0.176047 0.027 Uiso 1 1 calc R . . . .
C94 C 0.1635(3) 0.9414(2) 0.14970(19) 0.0259(11) Uani 1 1 d . . . . .
H94 H 0.149082 0.919027 0.116470 0.031 Uiso 1 1 calc R . . . .
C95 C 0.2315(3) 0.9440(2) 0.1636(2) 0.0237(10) Uani 1 1 d . . . . .
H95 H 0.264422 0.923922 0.139586 0.028 Uiso 1 1 calc R . . . .
C96 C 0.2527(2) 0.9763(3) 0.21314(19) 0.0221(10) Uani 1 1 d . . . . .
H96 H 0.299727 0.976385 0.222433 0.026 Uiso 1 1 calc R . . . .
C101 C 0.1080(2) 0.9069(2) 0.35315(18) 0.0168(9) Uani 1 1 d . . . . .
H101 H 0.088954 0.940759 0.329411 0.020 Uiso 1 1 calc R . . . .
C102 C 0.0980(2) 0.8390(3) 0.3391(2) 0.0198(9) Uani 1 1 d . . . . .
C103 C 0.1261(3) 0.7898(2) 0.3750(2) 0.0231(10) Uani 1 1 d . . . . .
H103 H 0.120347 0.742602 0.367471 0.028 Uiso 1 1 calc R . . . .
C104 C 0.1627(2) 0.8113(2) 0.42223(19) 0.0207(9) Uani 1 1 d . . . . .
H104 H 0.182633 0.778995 0.446925 0.025 Uiso 1 1 calc R . . . .
C105 C 0.1692(2) 0.8798(2) 0.43206(19) 0.0190(9) Uani 1 1 d . . . . .
H105 H 0.193422 0.894079 0.464393 0.023 Uiso 1 1 calc R . . . .
C106 C 0.0649(3) 0.8194(2) 0.28951(19) 0.0234(10) Uani 1 1 d . . . . .
C107 C 0.0429(3) 0.8014(3) 0.2444(2) 0.0249(10) Uani 1 1 d D . . . .
C112 C 0.0457(3) 0.6989(3) 0.0436(2) 0.0250(10) Uani 1 1 d D . . . .
C113 C 0.0675(3) 0.6747(2) 0.00236(19) 0.0206(9) Uani 1 1 d . . . . .
C114 C 0.1711(2) 0.6126(2) -0.1432(2) 0.0207(9) Uani 1 1 d . . . . .
H114 H 0.195034 0.598167 -0.175641 0.025 Uiso 1 1 calc R . . . .
C115 C 0.1628(3) 0.6823(3) -0.1325(2) 0.0253(10) Uani 1 1 d . . . . .
H115 H 0.180758 0.714938 -0.157867 0.030 Uiso 1 1 calc R . . . .
C116 C 0.1287(3) 0.7035(2) -0.0855(2) 0.0233(10) Uani 1 1 d . . . . .
H116 H 0.123193 0.750678 -0.077834 0.028 Uiso 1 1 calc R . . . .
C117 C 0.1023(2) 0.6547(3) -0.0495(2) 0.0207(10) Uani 1 1 d . . . . .
C118 C 0.1110(2) 0.5857(2) -0.06118(19) 0.0189(9) Uani 1 1 d . . . . .
H118 H 0.092847 0.552284 -0.036568 0.023 Uiso 1 1 calc R . . . .
B1 B 0.3564(3) 0.4806(3) 0.9105(2) 0.0184(10) Uani 1 1 d . . . . .
B2 B 0.1559(3) 0.4808(3) 0.8801(2) 0.0172(10) Uani 1 1 d . . . . .
B61 B 0.3520(3) 1.0103(3) 0.3784(2) 0.0172(10) Uani 1 1 d . . . . .
B62 B 0.1530(3) 1.0114(3) 0.4127(2) 0.0171(10) Uani 1 1 d . . . . .
S41 S 0.44000(7) 0.71276(7) 0.63669(6) 0.0244(4) Uani 0.817(4) 1 d D U P A 1
S101 S 0.06065(10) 0.71317(9) 0.15613(7) 0.0310(5) Uani 0.839(6) 1 d D U P B 1
C48 C 0.4694(3) 0.7408(3) 0.6996(2) 0.0179(9) Uani 0.817(4) 1 d D U P A 1
C49 C 0.5000(3) 0.8024(3) 0.6960(2) 0.0250(10) Uani 0.817(4) 1 d D U P A 1
H49 H 0.519086 0.825705 0.727137 0.030 Uiso 0.817(4) 1 calc R . P A 1
C50 C 0.5003(3) 0.8280(3) 0.6410(2) 0.0291(11) Uani 0.817(4) 1 d D U P A 1
H50 H 0.520980 0.870030 0.631060 0.035 Uiso 0.817(4) 1 calc R . P A 1
C51 C 0.4686(3) 0.7872(3) 0.6039(2) 0.0208(9) Uani 0.817(4) 1 d D U P A 1
C108 C 0.0282(3) 0.7840(5) 0.1869(2) 0.0225(15) Uani 0.839(6) 1 d D U P B 1
C109 C -0.0074(3) 0.8231(3) 0.1492(2) 0.0361(13) Uani 0.839(6) 1 d D U P B 1
H109 H -0.028028 0.865490 0.158290 0.043 Uiso 0.839(6) 1 calc R . P B 1
C110 C -0.0098(3) 0.7935(3) 0.0954(2) 0.0345(13) Uani 0.839(6) 1 d D U P B 1
H110 H -0.034111 0.812826 0.064895 0.041 Uiso 0.839(6) 1 calc R . P B 1
C111 C 0.0259(3) 0.7348(4) 0.0916(3) 0.0223(15) Uani 0.839(6) 1 d D U P B 1
S241 S 0.4395(6) 0.7877(6) 0.6538(4) 0.069(3) Uani 0.183(4) 1 d D U P A 2
S301 S 0.0772(4) 0.7537(10) 0.1450(4) 0.052(3) Uani 0.161(6) 1 d D U P B 2
C248 C 0.4677(14) 0.7177(10) 0.6879(7) 0.0179(9) Uani 0.183(4) 1 d D U P A 2
C249 C 0.4949(14) 0.6783(11) 0.6466(8) 0.038(4) Uani 0.183(4) 1 d D U P A 2
H249 H 0.501902 0.631199 0.653614 0.045 Uiso 0.183(4) 1 calc R . P A 2
C250 C 0.5130(15) 0.7048(11) 0.5940(9) 0.038(4) Uani 0.183(4) 1 d D U P A 2
H250 H 0.541847 0.684705 0.566628 0.045 Uiso 0.183(4) 1 calc R . P A 2
C251 C 0.4804(12) 0.7650(11) 0.5912(8) 0.0208(9) Uani 0.183(4) 1 d D U P A 2
C308 C 0.0180(16) 0.778(3) 0.1916(12) 0.0225(15) Uani 0.161(6) 1 d D U P B 2
C309 C -0.0383(13) 0.7913(17) 0.1610(10) 0.036(4) Uani 0.161(6) 1 d D U P B 2
H309 H -0.070561 0.825559 0.170423 0.043 Uiso 0.161(6) 1 calc R . P B 2
C310 C -0.0438(11) 0.7486(16) 0.1131(9) 0.037(4) Uani 0.161(6) 1 d D U P B 2
H310 H -0.085723 0.738150 0.095153 0.045 Uiso 0.161(6) 1 calc R . P B 2
C311 C 0.0183(14) 0.724(3) 0.0957(13) 0.0223(15) Uani 0.161(6) 1 d D U P B 2


_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 1.600(3) . ?
Si1 O2 1.623(3) . ?
Si1 C13 1.857(5) . ?
Si1 C19 1.862(5) . ?
Si2 O3 1.611(3) . ?
Si2 O4 1.612(3) . ?
Si2 C25 1.878(4) . ?
Si2 C31 1.874(5) . ?
Si61 O61 1.619(3) . ?
Si61 O62 1.605(3) . ?
Si61 C73 1.864(5) . ?
Si61 C79 1.864(5) . ?
Si62 O63 1.617(3) . ?
Si62 O64 1.614(3) . ?
Si62 C85 1.877(5) . ?
Si62 C91 1.875(5) . ?
F1 C3 1.356(5) . ?
F2 C5 1.363(5) . ?
F3 C9 1.369(5) . ?
F4 C11 1.362(5) . ?
F61 C63 1.376(5) . ?
F62 C65 1.373(5) . ?
F63 C69 1.365(5) . ?
F64 C71 1.344(6) . ?
O1 B1 1.415(6) . ?
O2 B2 1.415(6) . ?
O3 B2 1.436(6) . ?
O4 B1 1.447(6) . ?
O61 B61 1.413(6) . ?
O62 B62 1.410(6) . ?
O63 B62 1.448(6) . ?
O64 B61 1.439(6) . ?
N41 C41 1.337(6) . ?
N41 C45 1.335(6) . ?
N41 B1 1.690(6) . ?
N42 C54 1.352(6) . ?
N42 C58 1.354(6) . ?
N42 B61 1.704(6) . ?
N101 C101 1.340(6) . ?
N101 C105 1.338(6) . ?
N101 B62 1.694(6) . ?
N102 C114 1.341(6) . ?
N102 C118 1.356(6) . ?
N102 B2 1.713(6) 1_554 ?
C1 C2 1.407(6) . ?
C1 C6 1.396(6) . ?
C1 B1 1.623(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.367(7) . ?
C3 C4 1.380(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(6) . ?
C5 C6 1.384(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(6) . ?
C7 C12 1.395(6) . ?
C7 B2 1.644(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(6) . ?
C9 C10 1.376(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.369(7) . ?
C11 C12 1.392(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.419(7) . ?
C13 C18 1.403(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.412(6) . ?
C19 C24 1.389(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.399(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.368(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(7) . ?
C25 C30 1.417(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.399(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.405(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(7) . ?
C31 C36 1.378(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(7) . ?
C36 H36 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.390(7) . ?
C42 C43 1.393(7) . ?
C42 C46 1.401(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.392(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.373(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.210(7) . ?
C47 C48 1.431(7) . ?
C47 C248 1.535(17) . ?
C52 C53 1.178(7) . ?
C52 C51 1.419(7) . ?
C52 C251 1.382(18) . ?
C53 C57 1.454(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.360(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.398(7) . ?
C57 C58 1.393(7) . ?
C58 H58 0.9500 . ?
C61 C62 1.394(6) . ?
C61 C66 1.396(6) . ?
C61 B61 1.636(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(7) . ?
C63 C64 1.369(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.378(7) . ?
C65 C66 1.388(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.405(6) . ?
C67 C72 1.389(7) . ?
C67 B62 1.610(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.374(7) . ?
C69 C70 1.362(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.396(7) . ?
C71 C72 1.385(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.387(7) . ?
C73 C78 1.417(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.394(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.383(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.396(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.383(7) . ?
C78 H78 0.9500 . ?
C79 C80 1.400(7) . ?
C79 C84 1.401(7) . ?
C80 H80 0.9500 . ?
C80 C81 1.401(7) . ?
C81 H81 0.9500 . ?
C81 C82 1.368(9) . ?
C82 H82 0.9500 . ?
C82 C83 1.389(8) . ?
C83 H83 0.9500 . ?
C83 C84 1.391(8) . ?
C84 H84 0.9500 . ?
C85 C86 1.388(7) . ?
C85 C90 1.397(7) . ?
C86 H86 0.9500 . ?
C86 C87 1.394(7) . ?
C87 H87 0.9500 . ?
C87 C88 1.398(8) . ?
C88 H88 0.9500 . ?
C88 C89 1.367(8) . ?
C89 H89 0.9500 . ?
C89 C90 1.400(7) . ?
C90 H90 0.9500 . ?
C91 C92 1.421(7) . ?
C91 C96 1.385(7) . ?
C92 H92 0.9500 . ?
C92 C93 1.389(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.389(7) . ?
C94 H94 0.9500 . ?
C94 C95 1.378(7) . ?
C95 H95 0.9500 . ?
C95 C96 1.403(7) . ?
C96 H96 0.9500 . ?
C101 H101 0.9500 . ?
C101 C102 1.389(7) . ?
C102 C103 1.404(7) . ?
C102 C106 1.404(7) . ?
C103 H103 0.9500 . ?
C103 C104 1.402(7) . ?
C104 H104 0.9500 . ?
C104 C105 1.370(7) . ?
C105 H105 0.9500 . ?
C106 C107 1.214(7) . ?
C107 C108 1.443(7) . ?
C107 C308 1.43(2) . ?
C112 C113 1.175(7) . ?
C112 C111 1.399(7) . ?
C112 C311 1.44(2) . ?
C113 C117 1.468(6) . ?
C114 H114 0.9500 . ?
C114 C115 1.400(7) . ?
C115 H115 0.9500 . ?
C115 C116 1.371(7) . ?
C116 H116 0.9500 . ?
C116 C117 1.387(7) . ?
C117 C118 1.394(7) . ?
C118 H118 0.9500 . ?
S41 C48 1.702(5) . ?
S41 C51 1.751(5) . ?
S101 C108 1.697(8) . ?
S101 C111 1.739(7) . ?
C48 C49 1.351(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.406(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.347(8) . ?
C108 C109 1.374(10) . ?
C109 H109 0.9500 . ?
C109 C110 1.412(7) . ?
C110 H110 0.9500 . ?
C110 C111 1.351(9) . ?
S241 C248 1.690(19) . ?
S241 C251 1.755(19) . ?
S301 C308 1.68(3) . ?
S301 C311 1.75(2) . ?
C248 C249 1.36(2) . ?
C249 H249 0.9500 . ?
C249 C250 1.41(2) . ?
C250 H250 0.9500 . ?
C250 C251 1.35(2) . ?
C308 C309 1.35(2) . ?
C309 H309 0.9500 . ?
C309 C310 1.42(2) . ?
C310 H310 0.9500 . ?
C310 C311 1.37(2) . ?

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 115.36(17) . . ?
O1 Si1 C13 107.3(2) . . ?
O1 Si1 C19 105.87(19) . . ?
O2 Si1 C13 109.07(19) . . ?
O2 Si1 C19 106.97(19) . . ?
C13 Si1 C19 112.3(2) . . ?
O3 Si2 O4 115.01(17) . . ?
O3 Si2 C25 103.30(18) . . ?
O3 Si2 C31 108.3(2) . . ?
O4 Si2 C25 109.0(2) . . ?
O4 Si2 C31 108.59(18) . . ?
C31 Si2 C25 112.68(19) . . ?
O61 Si61 C73 107.04(19) . . ?
O61 Si61 C79 107.88(19) . . ?
O62 Si61 O61 114.37(17) . . ?
O62 Si61 C73 105.44(18) . . ?
O62 Si61 C79 109.18(19) . . ?
C73 Si61 C79 113.0(2) . . ?
O63 Si62 C85 107.99(18) . . ?
O63 Si62 C91 107.5(2) . . ?
O64 Si62 O63 116.09(17) . . ?
O64 Si62 C85 107.7(2) . . ?
O64 Si62 C91 104.71(18) . . ?
C91 Si62 C85 113.0(2) . . ?
B1 O1 Si1 145.2(3) . . ?
B2 O2 Si1 142.8(3) . . ?
B2 O3 Si2 140.1(3) . . ?
B1 O4 Si2 141.4(3) . . ?
B61 O61 Si61 141.8(3) . . ?
B62 O62 Si61 141.2(3) . . ?
B62 O63 Si62 141.8(3) . . ?
B61 O64 Si62 139.6(3) . . ?
C41 N41 B1 119.7(4) . . ?
C45 N41 C41 118.2(4) . . ?
C45 N41 B1 122.1(4) . . ?
C54 N42 C58 119.6(4) . . ?
C54 N42 B61 121.9(4) . . ?
C58 N42 B61 118.4(4) . . ?
C101 N101 B62 121.0(4) . . ?
C105 N101 C101 118.2(4) . . ?
C105 N101 B62 120.8(4) . . ?
C114 N102 C118 120.9(4) . . ?
C114 N102 B2 120.8(4) . 1_554 ?
C118 N102 B2 118.3(4) . 1_554 ?
C2 C1 B1 121.4(4) . . ?
C6 C1 C2 116.7(4) . . ?
C6 C1 B1 121.8(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H2 119.5 . . ?
F1 C3 C2 119.3(4) . . ?
F1 C3 C4 117.8(4) . . ?
C2 C3 C4 122.9(4) . . ?
C3 C4 H4 122.1 . . ?
C5 C4 C3 115.8(4) . . ?
C5 C4 H4 122.1 . . ?
F2 C5 C4 117.9(4) . . ?
F2 C5 C6 118.8(4) . . ?
C4 C5 C6 123.3(4) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C12 119.6(4) . . ?
C8 C7 B2 120.0(4) . . ?
C12 C7 B2 120.4(4) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.3(4) . . ?
C9 C8 H8 120.4 . . ?
F3 C9 C8 119.6(4) . . ?
F3 C9 C10 117.0(4) . . ?
C10 C9 C8 123.4(4) . . ?
C9 C10 H10 122.1 . . ?
C11 C10 C9 115.8(4) . . ?
C11 C10 H10 122.1 . . ?
F4 C11 C10 118.2(4) . . ?
F4 C11 C12 118.2(4) . . ?
C10 C11 C12 123.7(4) . . ?
C7 C12 H12 120.9 . . ?
C11 C12 C7 118.3(4) . . ?
C11 C12 H12 120.9 . . ?
C14 C13 Si1 119.7(3) . . ?
C18 C13 Si1 123.2(4) . . ?
C18 C13 C14 117.1(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(5) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(5) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.1 . . ?
C17 C18 C13 121.9(5) . . ?
C17 C18 H18 119.1 . . ?
C20 C19 Si1 121.3(4) . . ?
C24 C19 Si1 122.7(4) . . ?
C24 C19 C20 116.0(4) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 C19 122.3(4) . . ?
C21 C20 H20 118.9 . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.1(4) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.7(5) . . ?
C24 C23 H23 120.2 . . ?
C19 C24 C23 122.7(5) . . ?
C19 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C26 C25 Si2 121.7(4) . . ?
C26 C25 C30 116.9(4) . . ?
C30 C25 Si2 121.4(4) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.3(5) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.1(5) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.7(4) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.3(5) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 119.2 . . ?
C29 C30 C25 121.6(4) . . ?
C29 C30 H30 119.2 . . ?
C32 C31 Si2 120.6(4) . . ?
C36 C31 Si2 121.8(4) . . ?
C36 C31 C32 117.6(5) . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.5(5) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.4(5) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(5) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119.0(5) . . ?
C36 C35 H35 120.5 . . ?
C31 C36 C35 122.1(5) . . ?
C31 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
N41 C41 H41 118.4 . . ?
N41 C41 C42 123.2(4) . . ?
C42 C41 H41 118.4 . . ?
C41 C42 C43 117.3(5) . . ?
C41 C42 C46 121.5(5) . . ?
C43 C42 C46 121.1(5) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.7(5) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 120.9 . . ?
C45 C44 C43 118.2(5) . . ?
C45 C44 H44 120.9 . . ?
N41 C45 C44 123.3(5) . . ?
N41 C45 H45 118.4 . . ?
C44 C45 H45 118.4 . . ?
C47 C46 C42 173.1(5) . . ?
C46 C47 C48 170.1(5) . . ?
C46 C47 C248 161.9(11) . . ?
C53 C52 C51 171.3(6) . . ?
C53 C52 C251 164.3(10) . . ?
C52 C53 C57 174.1(5) . . ?
N42 C54 H54 119.4 . . ?
N42 C54 C55 121.3(4) . . ?
C55 C54 H54 119.4 . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.8(5) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 120.4 . . ?
C55 C56 C57 119.2(4) . . ?
C57 C56 H56 120.4 . . ?
C56 C57 C53 122.1(4) . . ?
C58 C57 C53 118.5(4) . . ?
C58 C57 C56 119.2(5) . . ?
N42 C58 C57 120.8(4) . . ?
N42 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C62 C61 C66 119.0(4) . . ?
C62 C61 B61 120.3(4) . . ?
C66 C61 B61 120.7(4) . . ?
C61 C62 H62 120.6 . . ?
C63 C62 C61 118.9(4) . . ?
C63 C62 H62 120.6 . . ?
F61 C63 C62 118.2(4) . . ?
C64 C63 F61 117.6(4) . . ?
C64 C63 C62 124.2(4) . . ?
C63 C64 H64 122.4 . . ?
C63 C64 C65 115.2(4) . . ?
C65 C64 H64 122.4 . . ?
F62 C65 C64 117.9(4) . . ?
F62 C65 C66 117.9(4) . . ?
C64 C65 C66 124.2(4) . . ?
C61 C66 H66 120.7 . . ?
C65 C66 C61 118.5(4) . . ?
C65 C66 H66 120.7 . . ?
C68 C67 B62 120.2(4) . . ?
C72 C67 C68 117.4(4) . . ?
C72 C67 B62 122.4(4) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.3(4) . . ?
C69 C68 H68 119.8 . . ?
F63 C69 C68 119.5(4) . . ?
C70 C69 F63 117.1(4) . . ?
C70 C69 C68 123.4(4) . . ?
C69 C70 H70 122.0 . . ?
C69 C70 C71 116.1(4) . . ?
C71 C70 H70 122.0 . . ?
F64 C71 C70 118.0(4) . . ?
F64 C71 C72 119.5(4) . . ?
C72 C71 C70 122.5(5) . . ?
C67 C72 H72 119.9 . . ?
C71 C72 C67 120.3(4) . . ?
C71 C72 H72 119.9 . . ?
C74 C73 Si61 122.2(3) . . ?
C74 C73 C78 116.6(4) . . ?
C78 C73 Si61 121.2(3) . . ?
C73 C74 H74 118.8 . . ?
C73 C74 C75 122.3(4) . . ?
C75 C74 H74 118.8 . . ?
C74 C75 H75 120.4 . . ?
C76 C75 C74 119.3(5) . . ?
C76 C75 H75 120.4 . . ?
C75 C76 H76 119.7 . . ?
C75 C76 C77 120.7(4) . . ?
C77 C76 H76 119.7 . . ?
C76 C77 H77 120.6 . . ?
C78 C77 C76 118.8(5) . . ?
C78 C77 H77 120.6 . . ?
C73 C78 H78 118.9 . . ?
C77 C78 C73 122.2(4) . . ?
C77 C78 H78 118.9 . . ?
C80 C79 Si61 121.4(4) . . ?
C80 C79 C84 117.7(4) . . ?
C84 C79 Si61 121.0(4) . . ?
C79 C80 H80 119.5 . . ?
C79 C80 C81 121.0(5) . . ?
C81 C80 H80 119.5 . . ?
C80 C81 H81 119.9 . . ?
C82 C81 C80 120.3(5) . . ?
C82 C81 H81 119.9 . . ?
C81 C82 H82 120.2 . . ?
C81 C82 C83 119.7(5) . . ?
C83 C82 H82 120.2 . . ?
C82 C83 H83 119.7 . . ?
C82 C83 C84 120.5(5) . . ?
C84 C83 H83 119.7 . . ?
C79 C84 H84 119.6 . . ?
C83 C84 C79 120.8(5) . . ?
C83 C84 H84 119.6 . . ?
C86 C85 Si62 122.0(4) . . ?
C86 C85 C90 117.8(5) . . ?
C90 C85 Si62 120.1(3) . . ?
C85 C86 H86 119.0 . . ?
C85 C86 C87 121.9(5) . . ?
C87 C86 H86 119.0 . . ?
C86 C87 H87 120.6 . . ?
C86 C87 C88 118.9(5) . . ?
C88 C87 H87 120.6 . . ?
C87 C88 H88 119.8 . . ?
C89 C88 C87 120.4(5) . . ?
C89 C88 H88 119.8 . . ?
C88 C89 H89 119.9 . . ?
C88 C89 C90 120.1(5) . . ?
C90 C89 H89 119.9 . . ?
C85 C90 C89 120.9(5) . . ?
C85 C90 H90 119.6 . . ?
C89 C90 H90 119.6 . . ?
C92 C91 Si62 120.6(3) . . ?
C96 C91 Si62 122.8(4) . . ?
C96 C91 C92 116.6(4) . . ?
C91 C92 H92 119.4 . . ?
C93 C92 C91 121.3(5) . . ?
C93 C92 H92 119.4 . . ?
C92 C93 H93 119.7 . . ?
C94 C93 C92 120.6(5) . . ?
C94 C93 H93 119.7 . . ?
C93 C94 H94 120.5 . . ?
C95 C94 C93 119.0(4) . . ?
C95 C94 H94 120.5 . . ?
C94 C95 H95 119.8 . . ?
C94 C95 C96 120.5(4) . . ?
C96 C95 H95 119.8 . . ?
C91 C96 C95 122.0(4) . . ?
C91 C96 H96 119.0 . . ?
C95 C96 H96 119.0 . . ?
N101 C101 H101 118.1 . . ?
N101 C101 C102 123.8(4) . . ?
C102 C101 H101 118.1 . . ?
C101 C102 C103 117.1(4) . . ?
C101 C102 C106 122.1(5) . . ?
C106 C102 C103 120.6(5) . . ?
C102 C103 H103 120.5 . . ?
C104 C103 C102 119.1(4) . . ?
C104 C103 H103 120.5 . . ?
C103 C104 H104 120.6 . . ?
C105 C104 C103 118.7(5) . . ?
C105 C104 H104 120.6 . . ?
N101 C105 C104 123.2(5) . . ?
N101 C105 H105 118.4 . . ?
C104 C105 H105 118.4 . . ?
C107 C106 C102 173.4(5) . . ?
C106 C107 C108 169.8(6) . . ?
C106 C107 C308 178(2) . . ?
C113 C112 C111 172.3(6) . . ?
C113 C112 C311 176(2) . . ?
C112 C113 C117 170.2(5) . . ?
N102 C114 H114 119.9 . . ?
N102 C114 C115 120.2(5) . . ?
C115 C114 H114 119.9 . . ?
C114 C115 H115 119.9 . . ?
C116 C115 C114 120.2(5) . . ?
C116 C115 H115 119.9 . . ?
C115 C116 H116 120.6 . . ?
C115 C116 C117 118.7(4) . . ?
C117 C116 H116 120.6 . . ?
C116 C117 C113 120.9(5) . . ?
C116 C117 C118 120.0(5) . . ?
C118 C117 C113 119.0(4) . . ?
N102 C118 C117 119.9(4) . . ?
N102 C118 H118 120.0 . . ?
C117 C118 H118 120.0 . . ?
O1 B1 O4 116.8(4) . . ?
O1 B1 N41 102.6(4) . . ?
O1 B1 C1 113.9(4) . . ?
O4 B1 N41 104.8(4) . . ?
O4 B1 C1 110.5(4) . . ?
C1 B1 N41 106.8(4) . . ?
O2 B2 O3 118.7(4) . . ?
O2 B2 N102 106.8(4) . 1_556 ?
O2 B2 C7 111.7(4) . . ?
O3 B2 N102 100.9(3) . 1_556 ?
O3 B2 C7 112.1(4) . . ?
C7 B2 N102 104.9(3) . 1_556 ?
O61 B61 O64 118.6(4) . . ?
O61 B61 N42 106.6(4) . . ?
O61 B61 C61 111.4(4) . . ?
O64 B61 N42 101.3(4) . . ?
O64 B61 C61 111.6(4) . . ?
C61 B61 N42 106.0(3) . . ?
O62 B62 O63 117.1(4) . . ?
O62 B62 N101 102.9(3) . . ?
O62 B62 C67 113.3(4) . . ?
O63 B62 N101 104.8(4) . . ?
O63 B62 C67 110.0(4) . . ?
C67 B62 N101 107.6(4) . . ?
C48 S41 C51 91.0(2) . . ?
C108 S101 C111 92.2(3) . . ?
C47 C48 S41 120.8(4) . . ?
C49 C48 C47 126.0(5) . . ?
C49 C48 S41 112.5(4) . . ?
C48 C49 H49 123.8 . . ?
C48 C49 C50 112.4(5) . . ?
C50 C49 H49 123.8 . . ?
C49 C50 H50 123.2 . . ?
C51 C50 C49 113.7(5) . . ?
C51 C50 H50 123.2 . . ?
C52 C51 S41 119.6(4) . . ?
C50 C51 C52 129.6(5) . . ?
C50 C51 S41 110.4(4) . . ?
C107 C108 S101 122.1(6) . . ?
C109 C108 C107 126.4(7) . . ?
C109 C108 S101 111.3(4) . . ?
C108 C109 H109 123.7 . . ?
C108 C109 C110 112.6(5) . . ?
C110 C109 H109 123.7 . . ?
C109 C110 H110 123.3 . . ?
C111 C110 C109 113.3(5) . . ?
C111 C110 H110 123.3 . . ?
C112 C111 S101 119.6(5) . . ?
C110 C111 C112 128.9(6) . . ?
C110 C111 S101 110.6(4) . . ?
C248 S241 C251 93.2(9) . . ?
C308 S301 C311 94.7(12) . . ?
C47 C248 S241 122.3(13) . . ?
C249 C248 C47 133.4(16) . . ?
C249 C248 S241 103.9(13) . . ?
C248 C249 H249 118.7 . . ?
C248 C249 C250 122.5(17) . . ?
C250 C249 H249 118.7 . . ?
C249 C250 H250 127.8 . . ?
C251 C250 C249 104.4(17) . . ?
C251 C250 H250 127.8 . . ?
C52 C251 S241 109.2(12) . . ?
C250 C251 C52 132.4(18) . . ?
C250 C251 S241 113.5(14) . . ?
C107 C308 S301 116.1(19) . . ?
C309 C308 C107 134(2) . . ?
C309 C308 S301 105.2(18) . . ?
C308 C309 H309 123.9 . . ?
C308 C309 C310 112(2) . . ?
C310 C309 H309 123.9 . . ?
C309 C310 H310 123.8 . . ?
C311 C310 C309 112.5(19) . . ?
C311 C310 H310 123.8 . . ?
C112 C311 S301 116.7(18) . . ?
C310 C311 C112 135(2) . . ?
C310 C311 S301 105.5(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 O4 9.3(8) . . . . ?
Si1 O1 B1 N41 123.3(5) . . . . ?
Si1 O1 B1 C1 -121.6(5) . . . . ?
Si1 O2 B2 O3 35.7(7) . . . . ?
Si1 O2 B2 N102 -77.3(6) . . . 1_556 ?
Si1 O2 B2 C7 168.6(4) . . . . ?
Si1 C13 C14 C15 178.2(4) . . . . ?
Si1 C13 C18 C17 -178.0(4) . . . . ?
Si1 C19 C20 C21 179.7(4) . . . . ?
Si1 C19 C24 C23 -179.0(4) . . . . ?
Si2 O3 B2 O2 21.6(7) . . . . ?
Si2 O3 B2 N102 137.7(4) . . . 1_556 ?
Si2 O3 B2 C7 -111.1(5) . . . . ?
Si2 O4 B1 O1 41.3(7) . . . . ?
Si2 O4 B1 N41 -71.5(6) . . . . ?
Si2 O4 B1 C1 173.7(3) . . . . ?
Si2 C25 C26 C27 178.1(4) . . . . ?
Si2 C25 C30 C29 -176.7(3) . . . . ?
Si2 C31 C32 C33 179.9(4) . . . . ?
Si2 C31 C36 C35 -179.7(4) . . . . ?
Si61 O61 B61 O64 42.6(7) . . . . ?
Si61 O61 B61 N42 -70.7(6) . . . . ?
Si61 O61 B61 C61 174.1(3) . . . . ?
Si61 O62 B62 O63 21.7(7) . . . . ?
Si61 O62 B62 N101 136.1(4) . . . . ?
Si61 O62 B62 C67 -108.0(5) . . . . ?
Si61 C73 C74 C75 -178.6(4) . . . . ?
Si61 C73 C78 C77 179.1(4) . . . . ?
Si61 C79 C80 C81 -177.7(4) . . . . ?
Si61 C79 C84 C83 -179.6(5) . . . . ?
Si62 O63 B62 O62 38.5(7) . . . . ?
Si62 O63 B62 N101 -74.8(6) . . . . ?
Si62 O63 B62 C67 169.8(3) . . . . ?
Si62 O64 B61 O61 13.5(7) . . . . ?
Si62 O64 B61 N42 129.7(4) . . . . ?
Si62 O64 B61 C61 -117.9(5) . . . . ?
Si62 C85 C86 C87 -179.3(4) . . . . ?
Si62 C85 C90 C89 179.5(4) . . . . ?
Si62 C91 C92 C93 -176.6(4) . . . . ?
Si62 C91 C96 C95 178.5(4) . . . . ?
F1 C3 C4 C5 179.9(4) . . . . ?
F2 C5 C6 C1 -179.9(4) . . . . ?
F3 C9 C10 C11 177.6(4) . . . . ?
F4 C11 C12 C7 178.4(4) . . . . ?
F61 C63 C64 C65 180.0(4) . . . . ?
F62 C65 C66 C61 179.8(4) . . . . ?
F63 C69 C70 C71 -177.7(4) . . . . ?
F64 C71 C72 C67 179.0(5) . . . . ?
O1 Si1 O2 B2 -0.7(6) . . . . ?
O1 Si1 C13 C14 35.9(4) . . . . ?
O1 Si1 C13 C18 -144.0(4) . . . . ?
O1 Si1 C19 C20 -30.8(4) . . . . ?
O1 Si1 C19 C24 150.5(4) . . . . ?
O2 Si1 O1 B1 -52.3(6) . . . . ?
O2 Si1 C13 C14 161.5(3) . . . . ?
O2 Si1 C13 C18 -18.4(5) . . . . ?
O2 Si1 C19 C20 -154.4(4) . . . . ?
O2 Si1 C19 C24 27.0(4) . . . . ?
O3 Si2 O4 B1 2.4(5) . . . . ?
O3 Si2 C25 C26 -32.8(4) . . . . ?
O3 Si2 C25 C30 145.4(4) . . . . ?
O3 Si2 C31 C32 40.9(4) . . . . ?
O3 Si2 C31 C36 -141.7(4) . . . . ?
O4 Si2 O3 B2 -63.6(5) . . . . ?
O4 Si2 C25 C26 -155.5(4) . . . . ?
O4 Si2 C25 C30 22.7(4) . . . . ?
O4 Si2 C31 C32 166.5(4) . . . . ?
O4 Si2 C31 C36 -16.2(4) . . . . ?
O61 Si61 O62 B62 -64.1(5) . . . . ?
O61 Si61 C73 C74 31.0(4) . . . . ?
O61 Si61 C73 C78 -149.9(4) . . . . ?
O61 Si61 C79 C80 -19.0(5) . . . . ?
O61 Si61 C79 C84 161.0(4) . . . . ?
O62 Si61 O61 B61 -1.1(5) . . . . ?
O62 Si61 C73 C74 153.1(4) . . . . ?
O62 Si61 C73 C78 -27.7(4) . . . . ?
O62 Si61 C79 C80 -143.8(4) . . . . ?
O62 Si61 C79 C84 36.1(4) . . . . ?
O63 Si62 O64 B61 -57.2(5) . . . . ?
O63 Si62 C85 C86 -20.0(4) . . . . ?
O63 Si62 C85 C90 162.9(4) . . . . ?
O63 Si62 C91 C92 29.1(4) . . . . ?
O63 Si62 C91 C96 -148.9(4) . . . . ?
O64 Si62 O63 B62 -0.3(5) . . . . ?
O64 Si62 C85 C86 -146.1(4) . . . . ?
O64 Si62 C85 C90 36.8(4) . . . . ?
O64 Si62 C91 C92 153.1(4) . . . . ?
O64 Si62 C91 C96 -24.8(4) . . . . ?
N41 C41 C42 C43 -0.2(7) . . . . ?
N41 C41 C42 C46 -177.6(4) . . . . ?
N42 C54 C55 C56 0.4(7) . . . . ?
N101 C101 C102 C103 0.5(7) . . . . ?
N101 C101 C102 C106 -175.8(4) . . . . ?
N102 C114 C115 C116 0.4(7) . . . . ?
C1 C2 C3 F1 179.5(4) . . . . ?
C1 C2 C3 C4 2.0(7) . . . . ?
C2 C1 C6 C5 1.1(6) . . . . ?
C2 C1 B1 O1 -25.0(6) . . . . ?
C2 C1 B1 O4 -158.9(4) . . . . ?
C2 C1 B1 N41 87.6(5) . . . . ?
C2 C3 C4 C5 -2.6(7) . . . . ?
C3 C4 C5 F2 -179.5(4) . . . . ?
C3 C4 C5 C6 2.6(7) . . . . ?
C4 C5 C6 C1 -2.0(7) . . . . ?
C6 C1 C2 C3 -1.1(7) . . . . ?
C6 C1 B1 O1 157.7(4) . . . . ?
C6 C1 B1 O4 23.7(6) . . . . ?
C6 C1 B1 N41 -89.8(5) . . . . ?
C7 C8 C9 F3 -177.9(4) . . . . ?
C7 C8 C9 C10 1.4(7) . . . . ?
C8 C7 C12 C11 1.8(6) . . . . ?
C8 C7 B2 O2 16.1(6) . . . . ?
C8 C7 B2 O3 152.2(4) . . . . ?
C8 C7 B2 N102 -99.2(4) . . . 1_556 ?
C8 C9 C10 C11 -1.8(7) . . . . ?
C9 C10 C11 F4 -178.5(4) . . . . ?
C9 C10 C11 C12 2.3(7) . . . . ?
C10 C11 C12 C7 -2.3(7) . . . . ?
C12 C7 C8 C9 -1.4(6) . . . . ?
C12 C7 B2 O2 -161.1(4) . . . . ?
C12 C7 B2 O3 -25.1(6) . . . . ?
C12 C7 B2 N102 83.6(5) . . . 1_556 ?
C13 Si1 O1 B1 69.5(6) . . . . ?
C13 Si1 O2 B2 -121.5(5) . . . . ?
C13 Si1 C19 C20 86.0(4) . . . . ?
C13 Si1 C19 C24 -92.6(4) . . . . ?
C13 C14 C15 C16 1.1(8) . . . . ?
C14 C13 C18 C17 2.1(8) . . . . ?
C14 C15 C16 C17 -0.3(8) . . . . ?
C15 C16 C17 C18 0.5(8) . . . . ?
C16 C17 C18 C13 -1.4(9) . . . . ?
C18 C13 C14 C15 -1.9(7) . . . . ?
C19 Si1 O1 B1 -170.3(5) . . . . ?
C19 Si1 O2 B2 116.8(5) . . . . ?
C19 Si1 C13 C14 -80.1(4) . . . . ?
C19 Si1 C13 C18 100.0(4) . . . . ?
C19 C20 C21 C22 -0.3(7) . . . . ?
C20 C19 C24 C23 2.3(7) . . . . ?
C20 C21 C22 C23 1.7(7) . . . . ?
C21 C22 C23 C24 -1.1(7) . . . . ?
C22 C23 C24 C19 -1.0(7) . . . . ?
C24 C19 C20 C21 -1.6(7) . . . . ?
C25 Si2 O3 B2 177.8(5) . . . . ?
C25 Si2 O4 B1 117.8(5) . . . . ?
C25 Si2 C31 C32 -72.7(4) . . . . ?
C25 Si2 C31 C36 104.7(4) . . . . ?
C25 C26 C27 C28 -1.6(8) . . . . ?
C26 C25 C30 C29 1.5(6) . . . . ?
C26 C27 C28 C29 2.0(8) . . . . ?
C27 C28 C29 C30 -0.6(7) . . . . ?
C28 C29 C30 C25 -1.2(7) . . . . ?
C30 C25 C26 C27 -0.1(7) . . . . ?
C31 Si2 O3 B2 58.1(5) . . . . ?
C31 Si2 O4 B1 -119.1(5) . . . . ?
C31 Si2 C25 C26 83.9(4) . . . . ?
C31 Si2 C25 C30 -97.9(4) . . . . ?
C31 C32 C33 C34 -2.2(9) . . . . ?
C32 C31 C36 C35 -2.2(8) . . . . ?
C32 C33 C34 C35 1.9(9) . . . . ?
C33 C34 C35 C36 -1.7(9) . . . . ?
C34 C35 C36 C31 2.0(9) . . . . ?
C36 C31 C32 C33 2.4(8) . . . . ?
C41 N41 C45 C44 0.6(7) . . . . ?
C41 N41 B1 O1 -170.8(4) . . . . ?
C41 N41 B1 O4 -48.3(5) . . . . ?
C41 N41 B1 C1 69.0(5) . . . . ?
C41 C42 C43 C44 -0.7(7) . . . . ?
C42 C43 C44 C45 1.6(7) . . . . ?
C43 C44 C45 N41 -1.5(7) . . . . ?
C45 N41 C41 C42 0.3(6) . . . . ?
C45 N41 B1 O1 9.7(6) . . . . ?
C45 N41 B1 O4 132.3(4) . . . . ?
C45 N41 B1 C1 -110.4(5) . . . . ?
C46 C42 C43 C44 176.7(5) . . . . ?
C46 C47 C248 S241 111(3) . . . . ?
C46 C47 C248 C249 -60(6) . . . . ?
C47 C48 C49 C50 -171.4(5) . . . . ?
C47 C248 C249 C250 -170(3) . . . . ?
C53 C52 C251 S241 -148(3) . . . . ?
C53 C52 C251 C250 4(7) . . . . ?
C53 C57 C58 N42 -175.8(4) . . . . ?
C54 N42 C58 C57 -0.4(7) . . . . ?
C54 N42 B61 O61 133.5(4) . . . . ?
C54 N42 B61 O64 8.8(5) . . . . ?
C54 N42 B61 C61 -107.8(4) . . . . ?
C54 C55 C56 C57 -0.6(7) . . . . ?
C55 C56 C57 C53 176.2(5) . . . . ?
C55 C56 C57 C58 0.4(7) . . . . ?
C56 C57 C58 N42 0.1(7) . . . . ?
C58 N42 C54 C55 0.1(7) . . . . ?
C58 N42 B61 O61 -45.4(5) . . . . ?
C58 N42 B61 O64 -170.1(4) . . . . ?
C58 N42 B61 C61 73.3(5) . . . . ?
C61 C62 C63 F61 -179.5(4) . . . . ?
C61 C62 C63 C64 1.2(8) . . . . ?
C62 C61 C66 C65 3.3(6) . . . . ?
C62 C61 B61 O61 17.3(6) . . . . ?
C62 C61 B61 O64 152.4(4) . . . . ?
C62 C61 B61 N42 -98.2(5) . . . . ?
C62 C63 C64 C65 -0.7(8) . . . . ?
C63 C64 C65 F62 178.8(4) . . . . ?
C63 C64 C65 C66 1.6(7) . . . . ?
C64 C65 C66 C61 -3.0(7) . . . . ?
C66 C61 C62 C63 -2.5(7) . . . . ?
C66 C61 B61 O61 -160.6(4) . . . . ?
C66 C61 B61 O64 -25.6(6) . . . . ?
C66 C61 B61 N42 83.9(5) . . . . ?
C67 C68 C69 F63 179.1(4) . . . . ?
C67 C68 C69 C70 1.5(8) . . . . ?
C68 C67 C72 C71 1.3(7) . . . . ?
C68 C67 B62 O62 -31.2(6) . . . . ?
C68 C67 B62 O63 -164.5(4) . . . . ?
C68 C67 B62 N101 81.9(5) . . . . ?
C68 C69 C70 C71 0.0(8) . . . . ?
C69 C70 C71 F64 -179.6(5) . . . . ?
C69 C70 C71 C72 -0.9(8) . . . . ?
C70 C71 C72 C67 0.2(8) . . . . ?
C72 C67 C68 C69 -2.1(7) . . . . ?
C72 C67 B62 O62 148.7(4) . . . . ?
C72 C67 B62 O63 15.4(6) . . . . ?
C72 C67 B62 N101 -98.3(5) . . . . ?
C73 Si61 O61 B61 115.3(5) . . . . ?
C73 Si61 O62 B62 178.6(5) . . . . ?
C73 Si61 C79 C80 99.2(4) . . . . ?
C73 Si61 C79 C84 -80.9(4) . . . . ?
C73 C74 C75 C76 -1.0(7) . . . . ?
C74 C73 C78 C77 -1.8(7) . . . . ?
C74 C75 C76 C77 -0.9(8) . . . . ?
C75 C76 C77 C78 1.4(8) . . . . ?
C76 C77 C78 C73 0.0(8) . . . . ?
C78 C73 C74 C75 2.3(7) . . . . ?
C79 Si61 O61 B61 -122.8(5) . . . . ?
C79 Si61 O62 B62 56.9(5) . . . . ?
C79 Si61 C73 C74 -87.7(4) . . . . ?
C79 Si61 C73 C78 91.4(4) . . . . ?
C79 C80 C81 C82 -3.8(9) . . . . ?
C80 C79 C84 C83 0.4(8) . . . . ?
C80 C81 C82 C83 2.5(9) . . . . ?
C81 C82 C83 C84 0.2(10) . . . . ?
C82 C83 C84 C79 -1.7(10) . . . . ?
C84 C79 C80 C81 2.3(8) . . . . ?
C85 Si62 O63 B62 -121.3(5) . . . . ?
C85 Si62 O64 B61 64.0(5) . . . . ?
C85 Si62 C91 C92 -89.9(4) . . . . ?
C85 Si62 C91 C96 92.1(4) . . . . ?
C85 C86 C87 C88 1.9(9) . . . . ?
C86 C85 C90 C89 2.3(7) . . . . ?
C86 C87 C88 C89 -1.7(8) . . . . ?
C87 C88 C89 C90 1.8(8) . . . . ?
C88 C89 C90 C85 -2.2(8) . . . . ?
C90 C85 C86 C87 -2.2(8) . . . . ?
C91 Si62 O63 B62 116.5(5) . . . . ?
C91 Si62 O64 B61 -175.6(5) . . . . ?
C91 Si62 C85 C86 98.7(4) . . . . ?
C91 Si62 C85 C90 -78.3(4) . . . . ?
C91 C92 C93 C94 -2.3(7) . . . . ?
C92 C91 C96 C95 0.5(7) . . . . ?
C92 C93 C94 C95 1.1(7) . . . . ?
C93 C94 C95 C96 0.9(8) . . . . ?
C94 C95 C96 C91 -1.7(8) . . . . ?
C96 C91 C92 C93 1.5(7) . . . . ?
C101 N101 C105 C104 0.9(7) . . . . ?
C101 N101 B62 O62 -167.9(4) . . . . ?
C101 N101 B62 O63 -44.9(5) . . . . ?
C101 N101 B62 C67 72.2(5) . . . . ?
C101 C102 C103 C104 -0.6(6) . . . . ?
C102 C103 C104 C105 0.8(7) . . . . ?
C103 C104 C105 N101 -0.9(7) . . . . ?
C105 N101 C101 C102 -0.7(6) . . . . ?
C105 N101 B62 O62 12.8(5) . . . . ?
C105 N101 B62 O63 135.8(4) . . . . ?
C105 N101 B62 C67 -107.1(4) . . . . ?
C106 C102 C103 C104 175.8(4) . . . . ?
C106 C107 C108 S101 77(4) . . . . ?
C106 C107 C108 C109 -97(4) . . . . ?
C107 C108 C109 C110 176.7(6) . . . . ?
C107 C308 C309 C310 -174(5) . . . . ?
C113 C117 C118 N102 -177.3(4) . . . . ?
C114 N102 C118 C117 -0.4(7) . . . . ?
C114 C115 C116 C117 -0.6(7) . . . . ?
C115 C116 C117 C113 177.8(5) . . . . ?
C115 C116 C117 C118 0.3(7) . . . . ?
C116 C117 C118 N102 0.2(7) . . . . ?
C118 N102 C114 C115 0.1(7) . . . . ?
B1 N41 C41 C42 -179.2(4) . . . . ?
B1 N41 C45 C44 -179.9(4) . . . . ?
B1 C1 C2 C3 -178.6(4) . . . . ?
B1 C1 C6 C5 178.6(4) . . . . ?
B2 N102 C114 C115 -179.4(4) 1_554 . . . ?
B2 N102 C118 C117 179.1(4) 1_554 . . . ?
B2 C7 C8 C9 -178.7(4) . . . . ?
B2 C7 C12 C11 179.1(4) . . . . ?
B61 N42 C54 C55 -178.7(4) . . . . ?
B61 N42 C58 C57 178.5(4) . . . . ?
B61 C61 C62 C63 179.5(4) . . . . ?
B61 C61 C66 C65 -178.7(4) . . . . ?
B62 N101 C101 C102 180.0(4) . . . . ?
B62 N101 C105 C104 -179.8(4) . . . . ?
B62 C67 C68 C69 177.7(4) . . . . ?
B62 C67 C72 C71 -178.6(4) . . . . ?
S41 C48 C49 C50 -0.3(6) . . . . ?
S101 C108 C109 C110 2.0(8) . . . . ?
C48 S41 C51 C52 -171.8(5) . . . . ?
C48 S41 C51 C50 1.9(5) . . . . ?
C48 C49 C50 C51 1.9(7) . . . . ?
C49 C50 C51 C52 170.4(6) . . . . ?
C49 C50 C51 S41 -2.4(7) . . . . ?
C51 S41 C48 C47 170.7(5) . . . . ?
C51 S41 C48 C49 -0.9(5) . . . . ?
C108 S101 C111 C112 169.0(6) . . . . ?
C108 S101 C111 C110 -1.2(6) . . . . ?
C108 C109 C110 C111 -3.0(9) . . . . ?
C109 C110 C111 C112 -166.5(6) . . . . ?
C109 C110 C111 S101 2.5(8) . . . . ?
C111 S101 C108 C107 -175.5(6) . . . . ?
C111 S101 C108 C109 -0.5(6) . . . . ?
S241 C248 C249 C250 18(4) . . . . ?
S301 C308 C309 C310 33(5) . . . . ?
C248 S241 C251 C52 160.6(17) . . . . ?
C248 S241 C251 C250 2(3) . . . . ?
C248 C249 C250 C251 -17(4) . . . . ?
C249 C250 C251 C52 -145(3) . . . . ?
C249 C250 C251 S241 7(3) . . . . ?
C251 S241 C248 C47 177(2) . . . . ?
C251 S241 C248 C249 -10(2) . . . . ?
C308 S301 C311 C112 178(4) . . . . ?
C308 S301 C311 C310 13(4) . . . . ?
C308 C309 C310 C311 -25(6) . . . . ?
C309 C310 C311 C112 -157(5) . . . . ?
C309 C310 C311 S301 4(5) . . . . ?
C311 S301 C308 C107 175(4) . . . . ?
C311 S301 C308 C309 -27(4) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id A2_EP93F2R
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.010
_oxdiff_exptl_absorpt_empirical_full_min 0.737
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5919(13)
2 0.4081(13)

_vrf_PLAT112_Compound_5_2019ncs0025_2b 
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         C         96 %Fit  
RESPONSE: 
Extra symmetry investigated. Strong reflections observed when for the symmetry
they should be systematically absent.
;
_exptl_crystal_preparation       Luminescent
