# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_toma15_11
_database_code_depnum_ccdc_archive 'CCDC 1512913'
_audit_update_record             
;
2016-10-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2014-08-13
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H39 F Si4'
_chemical_formula_sum            'C33 H39 F Si4'
_chemical_formula_weight         567.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 F20 Si'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.7140(4)
_cell_length_b                   12.9359(4)
_cell_length_c                   13.8460(4)
_cell_angle_alpha                71.086(3)
_cell_angle_beta                 85.433(3)
_cell_angle_gamma                67.607(3)
_cell_volume                     1676.37(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12463
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      76.0850
_cell_measurement_theta_min      3.3530
_exptl_absorpt_coefficient_mu    1.834
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.1876
_exptl_crystal_size_mid          0.1129
_exptl_crystal_size_min          0.0232
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27635
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.114
_diffrn_reflns_theta_min         3.378
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9962
_diffrn_measured_fraction_theta_max 0.9962
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -114.00  -45.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -19.0000  150.0000 69

#__ type_ start__ end____ width___ exp.time_
  2 omega  -60.00   30.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   57.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega  -48.00   33.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  -30.0000 81

#__ type_ start__ end____ width___ exp.time_
  4 omega -123.00  -96.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  178.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega  -41.00   -5.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -19.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
  6 omega   67.00  105.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -180.0000 38

#__ type_ start__ end____ width___ exp.time_
  7 omega   15.00   61.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -180.0000 46

#__ type_ start__ end____ width___ exp.time_
  8 omega   17.00   48.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -120.0000 31

#__ type_ start__ end____ width___ exp.time_
  9 omega   24.00   96.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000   90.0000 72

#__ type_ start__ end____ width___ exp.time_
 10 omega   11.00   78.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  -99.0000   30.0000 67

#__ type_ start__ end____ width___ exp.time_
 11 omega   24.00  108.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
 12 omega   15.00   80.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000    0.0000 65

#__ type_ start__ end____ width___ exp.time_
 13 omega   13.00   39.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   13.00   80.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  120.0000 67

#__ type_ start__ end____ width___ exp.time_
 15 omega   13.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  -60.0000 56

#__ type_ start__ end____ width___ exp.time_
 16 omega   57.00   99.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
 17 omega   82.00  114.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
 18 omega   85.00  117.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
 19 omega   85.00  162.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000    0.0000 77

#__ type_ start__ end____ width___ exp.time_
 20 omega  120.00  148.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
 21 omega   86.00  113.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 22 omega   50.00   97.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   30.0000 47

#__ type_ start__ end____ width___ exp.time_
 23 omega   81.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
 24 omega   32.00  101.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000    0.0000 69

#__ type_ start__ end____ width___ exp.time_
 25 omega   31.00  107.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -150.0000 76

#__ type_ start__ end____ width___ exp.time_
 26 omega   81.00  163.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 82

#__ type_ start__ end____ width___ exp.time_
 27 omega   85.00  162.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -180.0000 77

#__ type_ start__ end____ width___ exp.time_
 28 omega   85.00  111.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 29 omega   89.00  157.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   30.0000 68

#__ type_ start__ end____ width___ exp.time_
 30 omega   41.00  120.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
 31 omega   81.00  114.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 33

#__ type_ start__ end____ width___ exp.time_
 32 omega   82.00  108.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   72.0000   26.5219 26

#__ type_ start__ end____ width___ exp.time_
 33 omega   85.00  143.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
 34 omega   81.00  168.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 87

#__ type_ start__ end____ width___ exp.time_
 35 omega   85.00  162.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 77

#__ type_ start__ end____ width___ exp.time_
 36 omega   81.00  107.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 37 omega   85.00  171.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 86

#__ type_ start__ end____ width___ exp.time_
 38 omega   32.00   94.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   60.0000 62

#__ type_ start__ end____ width___ exp.time_
 39 omega   39.00  102.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -60.0000 63

#__ type_ start__ end____ width___ exp.time_
 40 omega   86.00  113.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 41 omega   81.00  108.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 42 omega   82.00  107.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 43 omega   85.00  111.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 44 omega   42.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -180.0000 49

#__ type_ start__ end____ width___ exp.time_
 45 omega   85.00  111.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 46 omega   81.00  107.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 47 omega   81.00  175.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
 48 omega   81.00  107.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 49 omega   82.00  107.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 50 omega   81.00  108.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 51 omega   84.00  111.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   63.0000 -118.5001 27

#__ type_ start__ end____ width___ exp.time_
 52 omega  127.00  152.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   67.0000  -27.3729 25

#__ type_ start__ end____ width___ exp.time_
 53 omega   83.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   67.0000  -27.3729 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0468550000
_diffrn_orient_matrix_UB_12      -0.1218081000
_diffrn_orient_matrix_UB_13      -0.0151321000
_diffrn_orient_matrix_UB_21      0.0056536000
_diffrn_orient_matrix_UB_22      0.0576725000
_diffrn_orient_matrix_UB_23      -0.1157687000
_diffrn_orient_matrix_UB_31      0.1483879000
_diffrn_orient_matrix_UB_32      -0.0174408000
_diffrn_orient_matrix_UB_33      0.0153857000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5699
_reflns_number_total             6581
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+0.4612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0871
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.24625(4) 0.18290(3) 0.82532(3) 0.01993(9) Uani 1 1 d . . . . .
Si2 Si 0.34817(4) 0.52271(4) 0.81382(3) 0.02638(10) Uani 1 1 d . . . . .
Si3 Si 0.27455(4) 0.10981(3) 1.22355(3) 0.02460(10) Uani 1 1 d . . . . .
Si4 Si -0.14551(4) 0.26808(4) 0.57076(3) 0.02661(10) Uani 1 1 d . . . . .
F1 F 0.37055(8) 0.17007(7) 0.89114(6) 0.02567(18) Uani 1 1 d . . . . .
C1 C 0.30233(14) 0.19701(12) 0.69146(10) 0.0223(3) Uani 1 1 d . . . . .
C2 C 0.30711(15) 0.11556(13) 0.64413(11) 0.0257(3) Uani 1 1 d . . . . .
H2 H 0.2773 0.0551 0.6784 0.031 Uiso 1 1 calc R U . . .
C3 C 0.35549(16) 0.12266(14) 0.54671(12) 0.0301(3) Uani 1 1 d . . . . .
H3 H 0.3590 0.0667 0.5170 0.036 Uiso 1 1 calc R U . . .
C4 C 0.39829(17) 0.21339(15) 0.49431(12) 0.0332(3) Uani 1 1 d . . . . .
H4 H 0.4294 0.2189 0.4289 0.040 Uiso 1 1 calc R U . . .
C5 C 0.39501(16) 0.29576(14) 0.53883(11) 0.0296(3) Uani 1 1 d . . . . .
H5 H 0.4239 0.3564 0.5033 0.035 Uiso 1 1 calc R U . . .
C6 C 0.34823(15) 0.28805(13) 0.63733(11) 0.0238(3) Uani 1 1 d . . . . .
C7 C 0.35078(15) 0.37036(13) 0.68554(11) 0.0251(3) Uani 1 1 d . . . . .
C8 C 0.35254(16) 0.43377(13) 0.73237(11) 0.0273(3) Uani 1 1 d . . . . .
C9 C 0.4747(2) 0.5920(2) 0.76974(16) 0.0488(5) Uani 1 1 d . . . . .
H9A H 0.5636 0.5316 0.7793 0.073 Uiso 1 1 calc R U . . .
H9B H 0.4695 0.6429 0.8085 0.073 Uiso 1 1 calc R U . . .
H9C H 0.4562 0.6373 0.6986 0.073 Uiso 1 1 calc R U . . .
C10 C 0.17505(18) 0.63704(15) 0.79988(13) 0.0368(4) Uani 1 1 d . . . . .
H10A H 0.1568 0.6885 0.7304 0.055 Uiso 1 1 calc R U . . .
H10B H 0.1683 0.6821 0.8446 0.055 Uiso 1 1 calc R U . . .
H10C H 0.1105 0.5997 0.8174 0.055 Uiso 1 1 calc R U . . .
C11 C 0.38853(18) 0.42346(16) 0.94875(13) 0.0368(4) Uani 1 1 d . . . . .
H11A H 0.3284 0.3817 0.9671 0.055 Uiso 1 1 calc R U . . .
H11B H 0.3778 0.4696 0.9931 0.055 Uiso 1 1 calc R U . . .
H11C H 0.4802 0.3680 0.9555 0.055 Uiso 1 1 calc R U . . .
C12 C 0.09700(14) 0.31680(12) 0.82915(10) 0.0204(3) Uani 1 1 d . . . . .
C13 C 0.02178(15) 0.39547(13) 0.73915(11) 0.0243(3) Uani 1 1 d . . . . .
H13 H 0.0491 0.3818 0.6775 0.029 Uiso 1 1 calc R U . . .
C14 C -0.09235(16) 0.49323(13) 0.73925(11) 0.0276(3) Uani 1 1 d . . . . .
H14 H -0.1409 0.5440 0.6783 0.033 Uiso 1 1 calc R U . . .
C15 C -0.13409(15) 0.51520(13) 0.83080(12) 0.0275(3) Uani 1 1 d . . . . .
H15 H -0.2108 0.5807 0.8312 0.033 Uiso 1 1 calc R U . . .
C16 C -0.06143(15) 0.43965(12) 0.92129(11) 0.0250(3) Uani 1 1 d . . . . .
H16 H -0.0892 0.4548 0.9824 0.030 Uiso 1 1 calc R U . . .
C17 C 0.05377(14) 0.34043(12) 0.92140(10) 0.0213(3) Uani 1 1 d . . . . .
C18 C 0.12578(14) 0.26364(12) 1.01729(11) 0.0224(3) Uani 1 1 d . . . . .
C19 C 0.18495(15) 0.20021(13) 1.09843(11) 0.0251(3) Uani 1 1 d . . . . .
C20 C 0.42048(18) 0.15230(15) 1.23073(14) 0.0378(4) Uani 1 1 d . . . . .
H20A H 0.4784 0.1390 1.1758 0.057 Uiso 1 1 calc R U . . .
H20B H 0.4703 0.1056 1.2949 0.057 Uiso 1 1 calc R U . . .
H20C H 0.3879 0.2343 1.2252 0.057 Uiso 1 1 calc R U . . .
C21 C 0.33434(16) -0.04939(13) 1.23720(12) 0.0287(3) Uani 1 1 d . . . . .
H21A H 0.2586 -0.0690 1.2295 0.043 Uiso 1 1 calc R U . . .
H21B H 0.3782 -0.0956 1.3036 0.043 Uiso 1 1 calc R U . . .
H21C H 0.3971 -0.0659 1.1856 0.043 Uiso 1 1 calc R U . . .
C22 C 0.15161(18) 0.14370(15) 1.32275(12) 0.0367(4) Uani 1 1 d . . . . .
H22A H 0.1212 0.2261 1.3151 0.055 Uiso 1 1 calc R U . . .
H22B H 0.1947 0.0979 1.3895 0.055 Uiso 1 1 calc R U . . .
H22C H 0.0757 0.1245 1.3148 0.055 Uiso 1 1 calc R U . . .
C23 C 0.21465(15) 0.04441(12) 0.88801(10) 0.0225(3) Uani 1 1 d . . . . .
C24 C 0.29540(16) -0.03936(13) 0.97442(11) 0.0278(3) Uani 1 1 d . . . . .
H24 H 0.3670 -0.0271 0.9962 0.033 Uiso 1 1 calc R U . . .
C25 C 0.27087(18) -0.14035(13) 1.02823(12) 0.0330(4) Uani 1 1 d . . . . .
H25 H 0.3256 -0.1946 1.0855 0.040 Uiso 1 1 calc R U . . .
C26 C 0.16491(19) -0.16024(14) 0.99662(13) 0.0349(4) Uani 1 1 d . . . . .
H26 H 0.1482 -0.2276 1.0330 0.042 Uiso 1 1 calc R U . . .
C27 C 0.08389(17) -0.08007(14) 0.91100(12) 0.0316(3) Uani 1 1 d . . . . .
H27 H 0.0135 -0.0941 0.8896 0.038 Uiso 1 1 calc R U . . .
C28 C 0.10768(16) 0.02219(13) 0.85645(11) 0.0257(3) Uani 1 1 d . . . . .
C29 C 0.02340(15) 0.10325(13) 0.76672(11) 0.0261(3) Uani 1 1 d . . . . .
C30 C -0.04454(16) 0.16945(14) 0.68969(11) 0.0278(3) Uani 1 1 d . . . . .
C31 C -0.30704(18) 0.36830(16) 0.60392(15) 0.0399(4) Uani 1 1 d . . . . .
H31A H -0.3629 0.4178 0.5428 0.060 Uiso 1 1 calc R U . . .
H31B H -0.2889 0.4165 0.6366 0.060 Uiso 1 1 calc R U . . .
H31C H -0.3530 0.3225 0.6495 0.060 Uiso 1 1 calc R U . . .
C32 C -0.1778(2) 0.17557(17) 0.50423(13) 0.0407(4) Uani 1 1 d . . . . .
H32A H -0.0933 0.1241 0.4877 0.061 Uiso 1 1 calc R U . . .
H32B H -0.2322 0.2257 0.4426 0.061 Uiso 1 1 calc R U . . .
H32C H -0.2245 0.1293 0.5482 0.061 Uiso 1 1 calc R U . . .
C33 C -0.04932(18) 0.35437(16) 0.48854(12) 0.0361(4) Uani 1 1 d . . . . .
H33A H 0.0419 0.3023 0.4855 0.054 Uiso 1 1 calc R U . . .
H33B H -0.0489 0.4129 0.5169 0.054 Uiso 1 1 calc R U . . .
H33C H -0.0914 0.3924 0.4209 0.054 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 F1 1.5995(9) . ?
Si1 C1 1.8752(14) . ?
Si1 C12 1.8697(14) . ?
Si1 C23 1.8667(15) . ?
Si2 C8 1.8411(15) . ?
Si2 C9 1.8579(19) . ?
Si2 C10 1.8566(18) . ?
Si2 C11 1.8645(17) . ?
Si3 C19 1.8402(15) . ?
Si3 C20 1.8632(18) . ?
Si3 C21 1.8571(15) . ?
Si3 C22 1.8644(17) . ?
Si4 C30 1.8384(16) . ?
Si4 C31 1.8538(18) . ?
Si4 C32 1.8659(18) . ?
Si4 C33 1.8627(17) . ?
C1 C2 1.394(2) . ?
C1 C6 1.415(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.401(2) . ?
C6 C7 1.437(2) . ?
C7 C8 1.205(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.397(2) . ?
C12 C17 1.4109(19) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.401(2) . ?
C17 C18 1.438(2) . ?
C18 C19 1.207(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.402(2) . ?
C23 C28 1.414(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.401(2) . ?
C28 C29 1.439(2) . ?
C29 C30 1.207(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Si1 C1 106.74(6) . . ?
F1 Si1 C12 109.34(6) . . ?
F1 Si1 C23 104.71(6) . . ?
C12 Si1 C1 111.00(6) . . ?
C23 Si1 C1 112.75(6) . . ?
C23 Si1 C12 111.92(6) . . ?
C8 Si2 C9 108.42(8) . . ?
C8 Si2 C10 107.61(8) . . ?
C8 Si2 C11 108.37(7) . . ?
C9 Si2 C11 111.02(9) . . ?
C10 Si2 C9 110.71(10) . . ?
C10 Si2 C11 110.59(8) . . ?
C19 Si3 C20 107.47(8) . . ?
C19 Si3 C21 110.32(7) . . ?
C19 Si3 C22 106.92(7) . . ?
C20 Si3 C22 111.57(9) . . ?
C21 Si3 C20 110.44(8) . . ?
C21 Si3 C22 110.04(8) . . ?
C30 Si4 C31 108.47(8) . . ?
C30 Si4 C32 108.21(8) . . ?
C30 Si4 C33 109.11(7) . . ?
C31 Si4 C32 110.44(9) . . ?
C31 Si4 C33 110.40(8) . . ?
C33 Si4 C32 110.15(8) . . ?
C2 C1 Si1 121.63(11) . . ?
C2 C1 C6 117.87(13) . . ?
C6 C1 Si1 120.42(10) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.54(14) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.75(14) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.30(14) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.16(15) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C7 119.45(13) . . ?
C5 C6 C1 120.36(13) . . ?
C5 C6 C7 120.16(14) . . ?
C8 C7 C6 175.45(15) . . ?
C7 C8 Si2 174.59(14) . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 Si1 120.03(10) . . ?
C13 C12 C17 117.79(13) . . ?
C17 C12 Si1 122.15(10) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.81(13) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.78(14) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.98(14) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.33(13) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C18 121.15(12) . . ?
C16 C17 C12 120.31(13) . . ?
C16 C17 C18 118.54(13) . . ?
C19 C18 C17 179.10(16) . . ?
C18 C19 Si3 177.27(13) . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Si1 118.89(11) . . ?
C24 C23 C28 117.72(13) . . ?
C28 C23 Si1 123.28(11) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.44(15) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.05(15) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.14(15) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.18(15) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C29 120.40(13) . . ?
C27 C28 C23 120.47(14) . . ?
C27 C28 C29 119.13(14) . . ?
C30 C29 C28 178.02(17) . . ?
C29 C30 Si4 178.69(15) . . ?
Si4 C31 H31A 109.5 . . ?
Si4 C31 H31B 109.5 . . ?
Si4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si4 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.5 . . ?
Si4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

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 C1 C2 C3 -176.58(12) . . . . ?
Si1 C1 C6 C5 177.52(11) . . . . ?
Si1 C1 C6 C7 -0.40(19) . . . . ?
Si1 C12 C13 C14 177.53(11) . . . . ?
Si1 C12 C17 C16 -177.75(11) . . . . ?
Si1 C12 C17 C18 1.93(19) . . . . ?
Si1 C23 C24 C25 175.68(12) . . . . ?
Si1 C23 C28 C27 -175.70(11) . . . . ?
Si1 C23 C28 C29 5.5(2) . . . . ?
F1 Si1 C1 C2 119.56(12) . . . . ?
F1 Si1 C1 C6 -57.02(12) . . . . ?
F1 Si1 C12 C13 133.80(11) . . . . ?
F1 Si1 C12 C17 -48.18(13) . . . . ?
F1 Si1 C23 C24 0.66(12) . . . . ?
F1 Si1 C23 C28 176.80(11) . . . . ?
C1 Si1 C12 C13 16.30(13) . . . . ?
C1 Si1 C12 C17 -165.68(11) . . . . ?
C1 Si1 C23 C24 116.32(12) . . . . ?
C1 Si1 C23 C28 -67.54(13) . . . . ?
C1 C2 C3 C4 -1.0(2) . . . . ?
C2 C1 C6 C5 0.8(2) . . . . ?
C2 C1 C6 C7 -177.10(13) . . . . ?
C2 C3 C4 C5 0.9(2) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C1 -0.9(2) . . . . ?
C4 C5 C6 C7 177.05(15) . . . . ?
C6 C1 C2 C3 0.1(2) . . . . ?
C12 Si1 C1 C2 -121.37(12) . . . . ?
C12 Si1 C1 C6 62.06(13) . . . . ?
C12 Si1 C23 C24 -117.68(12) . . . . ?
C12 Si1 C23 C28 58.46(13) . . . . ?
C12 C13 C14 C15 0.3(2) . . . . ?
C13 C12 C17 C16 0.3(2) . . . . ?
C13 C12 C17 C18 179.99(13) . . . . ?
C13 C14 C15 C16 0.2(2) . . . . ?
C14 C15 C16 C17 -0.4(2) . . . . ?
C15 C16 C17 C12 0.2(2) . . . . ?
C15 C16 C17 C18 -179.51(13) . . . . ?
C17 C12 C13 C14 -0.6(2) . . . . ?
C23 Si1 C1 C2 5.12(14) . . . . ?
C23 Si1 C1 C6 -171.45(11) . . . . ?
C23 Si1 C12 C13 -110.64(12) . . . . ?
C23 Si1 C12 C17 67.38(13) . . . . ?
C23 C24 C25 C26 0.2(2) . . . . ?
C24 C23 C28 C27 0.5(2) . . . . ?
C24 C23 C28 C29 -178.34(13) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C25 C26 C27 C28 -0.7(2) . . . . ?
C26 C27 C28 C23 0.2(2) . . . . ?
C26 C27 C28 C29 179.01(15) . . . . ?
C28 C23 C24 C25 -0.7(2) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -5 5 0.0775 -0.3138 -4.6619 5.2011 0.4745 -0.8728 0.1148
6 0 4 0.0850 5.6112 -0.0755 3.6897 0.2163 -0.3998 0.8907
6 5 -1 0.0664 6.3411 4.7899 -1.4802 -0.2639 0.4835 0.8346
0 5 -5 0.0527 0.4007 4.6992 -5.1886 -0.4751 0.8740 -0.1023
-6 -5 2 0.0443 -6.0026 -5.0599 2.0104 0.3047 -0.5585 -0.7715
0 1 1 0.0116 0.0000 1.0000 1.0000 -0.1369 -0.0581 -0.0021
0 -1 -1 0.0116 -0.0000 -1.0000 -1.0000 0.1369 0.0581 0.0021

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_toma31_18
_database_code_depnum_ccdc_archive 'CCDC 1512916'
_audit_update_record             
;
2016-10-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2016-10-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'1.13(C20.49 H18.79 Si0.85), 0.25(C3.51 H3.07 Si0.15)'
_chemical_formula_sum            'C24 H21.96 Si'
_chemical_formula_weight         338.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H22 Si'
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'
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   23.2777(10)
_cell_length_b                   23.2777(10)
_cell_length_c                   25.4877(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11960.3(10)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    12792
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.0430
_cell_measurement_theta_min      2.7560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             4319
_exptl_crystal_size_max          0.037
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            74800
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.883
_diffrn_reflns_theta_min         2.795
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -122.00  -35.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  178.0000 -120.0000 87

#__ type_ start__ end____ width___ exp.time_
  2 omega  -46.00   23.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  -60.0000 69

#__ type_ start__ end____ width___ exp.time_
  3 omega -114.00   -5.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -19.0000  -90.0000 109

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00   32.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000   90.0000 82

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   53.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       42.9488   57.0000    0.0000 30

#__ type_ start__ end____ width___ exp.time_
  6 omega   15.00   78.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       42.9488   77.0000  -60.0000 63

#__ type_ start__ end____ width___ exp.time_
  7 omega   91.00  117.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       42.9488  178.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   18.00   78.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       42.9488   77.0000  120.0000 60

#__ type_ start__ end____ width___ exp.time_
  9 omega   57.00  126.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       42.9488  178.0000  -90.0000 69

#__ type_ start__ end____ width___ exp.time_
 10 omega   22.00   86.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       42.9488   38.0000 -180.0000 64

#__ type_ start__ end____ width___ exp.time_
 11 omega   23.00  102.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       42.9488   38.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
 12 omega   70.00  114.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       42.9488   77.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
 13 omega   13.00   91.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       42.9488   77.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
 14 omega   14.00   68.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       42.9488   77.0000 -120.0000 54

#__ type_ start__ end____ width___ exp.time_
 15 omega   14.00   50.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       42.9488   77.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
 16 omega   14.00   93.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       42.9488   77.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
 17 omega   33.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
 18 omega   97.00  122.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 19 omega   86.00  123.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   55.0000  -43.4289 37

#__ type_ start__ end____ width___ exp.time_
 20 omega   82.00  175.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
 21 omega   81.00  107.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   85.00  111.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega  117.00  152.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   72.0000  107.1996 35

#__ type_ start__ end____ width___ exp.time_
 24 omega   85.00  132.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -180.0000 47

#__ type_ start__ end____ width___ exp.time_
 25 omega   81.00  108.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 26 omega   47.00   74.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 27 omega   85.00  111.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 28 omega   81.00  107.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   75.0000 -100.4557 26

#__ type_ start__ end____ width___ exp.time_
 29 omega   85.00  115.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
 30 omega  122.00  149.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 31 omega   86.00  177.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
 32 omega   81.00  107.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 33 omega   81.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 97

#__ type_ start__ end____ width___ exp.time_
 34 omega   85.00  116.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -120.0000 31

#__ type_ start__ end____ width___ exp.time_
 35 omega   81.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
 36 omega   41.00  117.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -120.0000 76

#__ type_ start__ end____ width___ exp.time_
 37 omega   82.00  111.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   72.0000  107.1996 29

#__ type_ start__ end____ width___ exp.time_
 38 omega   81.00  173.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -180.0000 92

#__ type_ start__ end____ width___ exp.time_
 39 omega   40.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -120.0000 69

#__ type_ start__ end____ width___ exp.time_
 40 omega   81.00  107.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 41 omega   81.00  173.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 92

#__ type_ start__ end____ width___ exp.time_
 42 omega   84.00  140.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000 -120.0000 56

#__ type_ start__ end____ width___ exp.time_
 43 omega   41.00   83.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000 -120.0000 42

#__ type_ start__ end____ width___ exp.time_
 44 omega  113.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 65

#__ type_ start__ end____ width___ exp.time_
 45 omega   85.00  161.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -30.0000 76

#__ type_ start__ end____ width___ exp.time_
 46 omega   81.00  107.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 47 omega   45.00  141.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000   30.0000 96

#__ type_ start__ end____ width___ exp.time_
 48 omega  124.00  176.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
 49 omega   89.00  116.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 50 omega   85.00  111.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 51 omega   81.00  108.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 52 omega   81.00  107.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 53 omega  124.00  176.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 54 omega   85.00  112.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 55 omega   84.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 56 omega   83.00  110.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   67.0000  144.0187 27

#__ type_ start__ end____ width___ exp.time_
 57 omega   85.00  171.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   62.0000   39.2019 86

#__ type_ start__ end____ width___ exp.time_
 58 omega   85.00  176.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   60.0000 -106.5288 91

#__ type_ start__ end____ width___ exp.time_
 59 omega   83.00  110.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   69.0000 -148.6702 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0007060000
_diffrn_orient_matrix_UB_12      0.0569677000
_diffrn_orient_matrix_UB_13      -0.0313892000
_diffrn_orient_matrix_UB_21      0.0137780000
_diffrn_orient_matrix_UB_22      -0.0269228000
_diffrn_orient_matrix_UB_23      -0.0507444000
_diffrn_orient_matrix_UB_31      -0.0752044000
_diffrn_orient_matrix_UB_32      -0.0429988000
_diffrn_orient_matrix_UB_33      -0.0095652000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3844
_reflns_number_total             5236
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         5236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.063
_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)+(0.0872P)²+9.3585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.1847
_refine_special_details          
;
Disordered solvent on a three-fold axes could not be identified as one of the
used solvents. The electron density was treated with the SQUEEZE procedure of
Olex2 program (Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.;
Puschmann, H., J. Appl. Cryst. (2009). 42, 339-341.)
The sum formular and further calculations disregard this electron density.

Disorder of both molecules on two positions, the one on the trifold axis with 
a 85:15 distribution, the one on the general position with a 66:34 distribution.

Hydrogens bonded to silicon were refined isotropically, except the one of Si(1b) 
which could not be located.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Si2B) = Uanis(Si2)
Uanis(C29A) = Uanis(C29B)
Uanis(Si1B) = Uanis(Si1A)
Uanis(C13A) = Uanis(C13B)
Uanis(C27A) = Uanis(C27B)
Uanis(C28A) = Uanis(C28B)
Uanis(C32A) = Uanis(C32B)
3. Others
 Sof(C1B)=Sof(C2B)=Sof(H2BA)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=
 Sof(H5B)=Sof(C6B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=1-FVAR(1)
 Sof(Si1B)=0.33333*(1-FVAR(2))
 Sof(Si1A)=Sof(H1A)=0.33333*FVAR(2)
 Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=
 Sof(H5A)=Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=FVAR(1)
 Sof(Si2B)=Sof(H2B)=Sof(C9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=
 Sof(H12B)=Sof(C13B)=Sof(H13B)=Sof(C14B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=
 Sof(H16C)=Sof(H16D)=Sof(C17B)=Sof(C18B)=Sof(H18B)=Sof(C19B)=Sof(H19B)=
 Sof(C20B)=Sof(H20B)=Sof(C21B)=Sof(H21B)=Sof(C22B)=Sof(C23B)=Sof(H23B)=
 Sof(C24B)=Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=
 Sof(H27B)=Sof(C28B)=Sof(H28B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(C31B)=
 Sof(H31B)=Sof(C32B)=Sof(H32C)=Sof(H32D)=1-FVAR(2)
 Sof(Si2)=Sof(H2)=Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=
 Sof(H12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=
 Sof(H16A)=Sof(H16B)=Sof(C17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(C23A)=Sof(H23A)=
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=
 Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(C31A)=
 Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(H32B)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C7A(H7A), C2B(H2BA), C3B(H3B),
 C4B(H4B), C5B(H5B), C7B(H7B), C10A(H10A), C11A(H11A), C12A(H12A), C13A(H13A),
 C15A(H15A), C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A), C23A(H23A),
 C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A), C31A(H31A), C10B(H10B),
 C11B(H11B), C12B(H12B), C13B(H13B), C15B(H15B), C18B(H18B), C19B(H19B),
 C20B(H20B), C21B(H21B), C23B(H23B), C26B(H26B), C27B(H27B), C28B(H28B),
 C29B(H29B), C31B(H31B)
4.b Fitted hexagon refined as free rotating group:
 C1B(C2B,C3B,C4B,C5B,C6B), C9A(C10A,C11A,C12A,C13A,C14A), C17A(C18A,C19A,C20A,
 C21A,C22A), C25A(C26A,C27A,C28A,C29A,C30A), C9B(C10B,C11B,C12B,C13B,C14B),
 C17B(C18B,C19B,C20B,C21B,C22B), C25B(C26B,C27B,C28B,C29B,C30B)
4.c X=CH2 refined with riding coordinates:
 C8A(H8AA,H8AB), C8B(H8BA,H8BB), C16A(H16A,H16B), C24A(H24A,H24B), C32A(H32A,
 H32B), C16B(H16C,H16D), C24B(H24C,H24D), C32B(H32C,H32D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Si1A Si 0.3333 0.6667 0.78714(5) 0.0552(3) Uani 0.854(3) 3 d S T P A 1
H1A H 0.3333 0.6667 0.8428(15) 0.041(10) Uiso 0.854(3) 3 d S T P A 1
C1A C 0.41049(14) 0.66832(14) 0.76279(9) 0.0576(7) Uani 0.854(3) 1 d . . . A 1
C2A C 0.44950(18) 0.71596(16) 0.72542(10) 0.0625(7) Uani 0.854(3) 1 d . . . A 1
H2A H 0.4370 0.7461 0.7139 0.075 Uiso 0.854(3) 1 calc R . . A 1
C3A C 0.5061(3) 0.7193(2) 0.70517(17) 0.0670(9) Uani 0.854(3) 1 d . . . A 1
H3A H 0.5313 0.7516 0.6804 0.080 Uiso 0.854(3) 1 calc R . . A 1
C4A C 0.52526(16) 0.67531(19) 0.72143(12) 0.0692(8) Uani 0.854(3) 1 d . . . A 1
H4A H 0.5634 0.6776 0.7076 0.083 Uiso 0.854(3) 1 calc R . . A 1
C5A C 0.48763(16) 0.62691(17) 0.75872(11) 0.0653(8) Uani 0.854(3) 1 d . . . A 1
H5A H 0.5007 0.5970 0.7696 0.078 Uiso 0.854(3) 1 calc R . . A 1
C6A C 0.4304(2) 0.6232(2) 0.77980(15) 0.0586(9) Uani 0.854(3) 1 d . . . A 1
C7A C 0.39022(17) 0.57140(15) 0.81878(10) 0.0612(7) Uani 0.854(3) 1 d . . . A 1
H7A H 0.3469 0.5623 0.8239 0.073 Uiso 0.854(3) 1 calc R . . A 1
C8A C 0.4100(2) 0.53671(19) 0.84717(12) 0.0688(9) Uani 0.854(3) 1 d . . . A 1
H8AA H 0.4529 0.5441 0.8435 0.083 Uiso 0.854(3) 1 calc R . . A 1
H8AB H 0.3810 0.5050 0.8708 0.083 Uiso 0.854(3) 1 calc R . . A 1
Si1B Si 0.3333 0.6667 0.7604(4) 0.0552(3) Uani 0.146(3) 3 d S T P A 2
C1B C 0.3801(5) 0.6254(5) 0.7862(4) 0.052(3) Uani 0.146(3) 1 d . . . A 2
C2B C 0.3494(5) 0.5771(5) 0.8247(4) 0.053(3) Uani 0.146(3) 1 d G . . A 2
H2BA H 0.3077 0.5667 0.8371 0.064 Uiso 0.146(3) 1 calc R . . A 2
C3B C 0.3809(7) 0.5444(6) 0.8445(5) 0.073(6) Uani 0.146(3) 1 d G . . A 2
H3B H 0.3603 0.5121 0.8702 0.087 Uiso 0.146(3) 1 calc R . . A 2
C4B C 0.4431(7) 0.5600(7) 0.8259(5) 0.087(7) Uani 0.146(3) 1 d G . . A 2
H4B H 0.4642 0.5381 0.8391 0.105 Uiso 0.146(3) 1 calc R . . A 2
C5B C 0.4739(5) 0.6083(8) 0.7874(5) 0.081(7) Uani 0.146(3) 1 d G . . A 2
H5B H 0.5155 0.6187 0.7750 0.098 Uiso 0.146(3) 1 calc R . . A 2
C6B C 0.4424(5) 0.6410(7) 0.7676(5) 0.054(7) Uani 0.146(3) 1 d G . . A 2
C7B C 0.4772(11) 0.6975(13) 0.7277(7) 0.071(6) Uani 0.146(3) 1 d . . . A 2
H7B H 0.4592 0.7247 0.7219 0.085 Uiso 0.146(3) 1 calc R . . A 2
C8B C 0.5304(12) 0.7100(15) 0.7013(10) 0.077(7) Uani 0.146(3) 1 d . . . A 2
H8BA H 0.5497 0.6838 0.7062 0.092 Uiso 0.146(3) 1 calc R . . A 2
H8BB H 0.5489 0.7452 0.6777 0.092 Uiso 0.146(3) 1 calc R . . A 2
Si2 Si 0.51354(5) 0.41934(6) 0.71133(4) 0.0593(3) Uani 0.6626(13) 1 d . . . B 1
H2 H 0.5279(18) 0.3654(18) 0.7304(14) 0.065(10) Uiso 0.6626(13) 1 d . . . B 1
C9A C 0.42102(10) 0.38366(14) 0.71676(10) 0.0611(9) Uani 0.6626(13) 1 d . . . B
1
C10A C 0.39819(15) 0.42082(13) 0.74285(14) 0.0714(17) Uani 0.6626(13) 1 d G . .
B 1
H10A H 0.4281 0.4634 0.7545 0.086 Uiso 0.6626(13) 1 calc R . . B 1
C11A C 0.33065(17) 0.39432(18) 0.75159(14) 0.0833(17) Uani 0.6626(13) 1 d G . .
B 1
H11A H 0.3154 0.4192 0.7690 0.100 Uiso 0.6626(13) 1 calc R . . B 1
C12A C 0.28594(11) 0.33067(18) 0.73424(13) 0.0942(15) Uani 0.6626(13) 1 d G . .
B 1
H12A H 0.2407 0.3129 0.7401 0.113 Uiso 0.6626(13) 1 calc R . . B 1
C13A C 0.30876(11) 0.29351(12) 0.70815(13) 0.0807(8) Uani 0.6626(13) 1 d G . .
B 1
H13A H 0.2788 0.2509 0.6965 0.097 Uiso 0.6626(13) 1 calc R . . B 1
C14A C 0.37630(13) 0.32000(13) 0.69941(10) 0.0712(10) Uani 0.6626(13) 1 d G . .
B 1
C15A C 0.4002(3) 0.2830(3) 0.6679(2) 0.0783(17) Uani 0.6626(13) 1 d . . . B 1
H15A H 0.4444 0.2945 0.6719 0.094 Uiso 0.6626(13) 1 calc R . . B 1
C16A C 0.3638(3) 0.2345(3) 0.63401(19) 0.0900(15) Uani 0.6626(13) 1 d . . . B 1
H16A H 0.3194 0.2215 0.6288 0.108 Uiso 0.6626(13) 1 calc R . . B 1
H16B H 0.3828 0.2137 0.6156 0.108 Uiso 0.6626(13) 1 calc R . . B 1
C17A C 0.53849(11) 0.43659(14) 0.63924(7) 0.0585(8) Uani 0.6626(13) 1 d . . . B
1
C18A C 0.49135(10) 0.43452(13) 0.60462(9) 0.0628(8) Uani 0.6626(13) 1 d G . . B
1
H18A H 0.4507 0.4271 0.6172 0.075 Uiso 0.6626(13) 1 calc R . . B 1
C19A C 0.50498(12) 0.44353(17) 0.55119(8) 0.0703(10) Uani 0.6626(13) 1 d G . .
B 1
H19A H 0.4734 0.4421 0.5280 0.084 Uiso 0.6626(13) 1 calc R . . B 1
C20A C 0.56575(14) 0.45460(18) 0.53240(7) 0.0746(15) Uani 0.6626(13) 1 d G . .
B 1
H20A H 0.5749 0.4606 0.4967 0.089 Uiso 0.6626(13) 1 calc R . . B 1
C21A C 0.61288(11) 0.45667(17) 0.56702(9) 0.0714(10) Uani 0.6626(13) 1 d G . .
B 1
H21A H 0.6535 0.4641 0.5544 0.086 Uiso 0.6626(13) 1 calc R . . B 1
C22A C 0.59926(11) 0.44767(16) 0.62044(9) 0.0611(12) Uani 0.6626(13) 1 d G . .
B 1
C23A C 0.65004(19) 0.4495(2) 0.65699(15) 0.0678(9) Uani 0.6626(13) 1 d . . . B
1
H23A H 0.6448 0.4561 0.6923 0.081 Uiso 0.6626(13) 1 calc R . . B 1
C24A C 0.7003(3) 0.4429(3) 0.6455(2) 0.0854(14) Uani 0.6626(13) 1 d . . . B 1
H24A H 0.7080 0.4362 0.6108 0.103 Uiso 0.6626(13) 1 calc R . . B 1
H24B H 0.7290 0.4450 0.6718 0.103 Uiso 0.6626(13) 1 calc R . . B 1
C25A C 0.55907(12) 0.49720(11) 0.75286(9) 0.0610(8) Uani 0.6626(13) 1 d . . . B
1
C26A C 0.59589(13) 0.55716(13) 0.72666(7) 0.0655(9) Uani 0.6626(13) 1 d G . . B
1
H26A H 0.5970 0.5581 0.6902 0.079 Uiso 0.6626(13) 1 calc R . . B 1
C27A C 0.63099(15) 0.61570(10) 0.75498(10) 0.0775(13) Uani 0.6626(13) 1 d G . .
B 1
H27A H 0.6556 0.6558 0.7375 0.093 Uiso 0.6626(13) 1 calc R . . B 1
C28A C 0.62929(15) 0.61428(13) 0.80950(10) 0.0847(12) Uani 0.6626(13) 1 d G . .
B 1
H28A H 0.6528 0.6534 0.8284 0.102 Uiso 0.6626(13) 1 calc R . . B 1
C29A C 0.59247(15) 0.55433(16) 0.83569(7) 0.0772(12) Uani 0.6626(13) 1 d G . .
B 1
H29A H 0.5913 0.5534 0.8722 0.093 Uiso 0.6626(13) 1 calc R . . B 1
C30A C 0.55737(15) 0.49579(13) 0.80737(9) 0.0710(13) Uani 0.6626(13) 1 d G . .
B 1
C31A C 0.5210(2) 0.4331(2) 0.83633(16) 0.0812(12) Uani 0.6626(13) 1 d . . . B 1
H31A H 0.4859 0.3981 0.8189 0.097 Uiso 0.6626(13) 1 calc R . . B 1
C32A C 0.5328(3) 0.4217(3) 0.88375(19) 0.116(2) Uani 0.6626(13) 1 d . . . B 1
H32A H 0.5673 0.4551 0.9029 0.140 Uiso 0.6626(13) 1 calc R . . B 1
H32B H 0.5066 0.3800 0.8986 0.140 Uiso 0.6626(13) 1 calc R . . B 1
Si2B Si 0.51239(11) 0.44847(13) 0.70071(8) 0.0593(3) Uani 0.3374(13) 1 d . . .
B 2
H2B H 0.499(3) 0.499(3) 0.684(2) 0.041(14) Uiso 0.3374(13) 1 d . . . B 2
C9B C 0.43001(19) 0.3679(2) 0.69240(19) 0.0576(16) Uani 0.3374(13) 1 d . . . B
2
C10B C 0.4318(2) 0.3170(3) 0.6652(2) 0.064(2) Uani 0.3374(13) 1 d G . . B 2
H10B H 0.4715 0.3237 0.6511 0.076 Uiso 0.3374(13) 1 calc R . . B 2
C11B C 0.3741(3) 0.2561(2) 0.6590(2) 0.067(3) Uani 0.3374(13) 1 d G . . B 2
H11B H 0.3753 0.2221 0.6408 0.080 Uiso 0.3374(13) 1 calc R . . B 2
C12B C 0.3147(2) 0.2461(2) 0.6801(2) 0.0739(19) Uani 0.3374(13) 1 d G . . B 2
H12B H 0.2761 0.2054 0.6760 0.089 Uiso 0.3374(13) 1 calc R . . B 2
C13B C 0.31296(19) 0.2969(3) 0.7073(2) 0.0807(8) Uani 0.3374(13) 1 d G . . B 2
H13B H 0.2732 0.2902 0.7214 0.097 Uiso 0.3374(13) 1 calc R . . B 2
C14B C 0.3706(2) 0.3578(2) 0.71348(19) 0.0579(15) Uani 0.3374(13) 1 d G . . B 2
C15B C 0.3665(6) 0.4112(5) 0.7401(3) 0.060(2) Uani 0.3374(13) 1 d . . . B 2
H15B H 0.4057 0.4454 0.7539 0.072 Uiso 0.3374(13) 1 calc R . . B 2
C16B C 0.3130(5) 0.4159(5) 0.7464(3) 0.068(2) Uani 0.3374(13) 1 d . . . B 2
H16C H 0.2726 0.3830 0.7332 0.081 Uiso 0.3374(13) 1 calc R . . B 2
H16D H 0.3156 0.4521 0.7640 0.081 Uiso 0.3374(13) 1 calc R . . B 2
C17B C 0.5812(2) 0.4435(3) 0.66504(17) 0.0597(16) Uani 0.3374(13) 1 d . . . B 2
C18B C 0.6279(2) 0.4392(3) 0.69626(13) 0.0682(18) Uani 0.3374(13) 1 d G . . B 2
H18B H 0.6242 0.4388 0.7326 0.082 Uiso 0.3374(13) 1 calc R . . B 2
C19B C 0.6800(3) 0.4356(3) 0.6732(2) 0.079(2) Uani 0.3374(13) 1 d G . . B 2
H19B H 0.7113 0.4328 0.6940 0.095 Uiso 0.3374(13) 1 calc R . . B 2
C20B C 0.6855(3) 0.4363(4) 0.6188(2) 0.079(3) Uani 0.3374(13) 1 d G . . B 2
H20B H 0.7205 0.4338 0.6034 0.095 Uiso 0.3374(13) 1 calc R . . B 2
C21B C 0.6389(3) 0.4405(4) 0.58761(14) 0.078(2) Uani 0.3374(13) 1 d G . . B 2
H21B H 0.6425 0.4409 0.5513 0.093 Uiso 0.3374(13) 1 calc R . . B 2
C22B C 0.5867(3) 0.4441(3) 0.61071(16) 0.071(3) Uani 0.3374(13) 1 d G . . B 2
C23B C 0.5345(5) 0.4454(5) 0.5763(3) 0.081(2) Uani 0.3374(13) 1 d . . . B 2
H23B H 0.4991 0.4450 0.5934 0.098 Uiso 0.3374(13) 1 calc R . . B 2
C24B C 0.5337(7) 0.4468(6) 0.5254(4) 0.086(3) Uani 0.3374(13) 1 d . . . B 2
H24C H 0.5679 0.4472 0.5063 0.103 Uiso 0.3374(13) 1 calc R . . B 2
H24D H 0.4989 0.4475 0.5081 0.103 Uiso 0.3374(13) 1 calc R . . B 2
C25B C 0.5343(3) 0.4610(3) 0.77276(14) 0.0623(17) Uani 0.3374(13) 1 d . . . B 2
C26B C 0.5044(3) 0.4038(2) 0.8031(2) 0.083(3) Uani 0.3374(13) 1 d G . . B 2
H26B H 0.4766 0.3630 0.7875 0.100 Uiso 0.3374(13) 1 calc R . . B 2
C27B C 0.5161(3) 0.4075(3) 0.85685(19) 0.0775(13) Uani 0.3374(13) 1 d G . . B 2
H27B H 0.4961 0.3692 0.8772 0.093 Uiso 0.3374(13) 1 calc R . . B 2
C28B C 0.5577(3) 0.4685(3) 0.88019(14) 0.0847(12) Uani 0.3374(13) 1 d G . . B 2
H28B H 0.5655 0.4710 0.9161 0.102 Uiso 0.3374(13) 1 calc R . . B 2
C29B C 0.5876(3) 0.5258(3) 0.8498(2) 0.0772(12) Uani 0.3374(13) 1 d G . . B 2
H29B H 0.6154 0.5666 0.8654 0.093 Uiso 0.3374(13) 1 calc R . . B 2
C30B C 0.5759(3) 0.5220(2) 0.79611(19) 0.073(3) Uani 0.3374(13) 1 d G . . B 2
C31B C 0.6119(5) 0.5842(5) 0.7644(4) 0.078(3) Uani 0.3374(13) 1 d . . . B 2
H31B H 0.6032 0.5796 0.7286 0.094 Uiso 0.3374(13) 1 calc R . . B 2
C32B C 0.6511(6) 0.6404(6) 0.7793(4) 0.116(2) Uani 0.3374(13) 1 d . . . B 2
H32C H 0.6619 0.6485 0.8147 0.140 Uiso 0.3374(13) 1 calc R . . B 2
H32D H 0.6701 0.6750 0.7553 0.140 Uiso 0.3374(13) 1 calc R . . 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
Si1A H1A 1.42(4) . ?
Si1A C1A 1.882(3) 2_665 ?
Si1A C1A 1.882(3) 3_565 ?
Si1A C1A 1.882(3) . ?
C1A C2A 1.398(4) . ?
C1A C6A 1.412(5) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.380(6) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.371(6) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.397(5) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.398(5) . ?
C6A C7A 1.479(5) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.326(4) . ?
C8A H8AA 0.9300 . ?
C8A H8AB 0.9300 . ?
Si1B C1B 1.893(8) 3_565 ?
Si1B C1B 1.893(8) 2_665 ?
Si1B C1B 1.893(8) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B H2BA 0.9300 . ?
C2B C3B 1.3900 . ?
C3B H3B 0.9300 . ?
C3B C4B 1.3900 . ?
C4B H4B 0.9300 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9300 . ?
C5B C6B 1.3900 . ?
C6B C7B 1.53(3) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.31(2) . ?
C8B H8BA 0.9300 . ?
C8B H8BB 0.9300 . ?
Si2 H2 1.53(4) . ?
Si2 C9A 1.887(2) . ?
Si2 C17A 1.9083(19) . ?
Si2 C25A 1.899(2) . ?
C9A C10A 1.3900 . ?
C9A C14A 1.3900 . ?
C10A H10A 0.9300 . ?
C10A C11A 1.3900 . ?
C11A H11A 0.9300 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9300 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9300 . ?
C13A C14A 1.3900 . ?
C14A C15A 1.475(7) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.335(7) . ?
C16A H16A 0.9300 . ?
C16A H16B 0.9300 . ?
C17A C18A 1.3900 . ?
C17A C22A 1.3900 . ?
C18A H18A 0.9300 . ?
C18A C19A 1.3900 . ?
C19A H19A 0.9300 . ?
C19A C20A 1.3900 . ?
C20A H20A 0.9300 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9300 . ?
C21A C22A 1.3900 . ?
C22A C23A 1.489(4) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.288(7) . ?
C24A H24A 0.9300 . ?
C24A H24B 0.9300 . ?
C25A C26A 1.3900 . ?
C25A C30A 1.3900 . ?
C26A H26A 0.9300 . ?
C26A C27A 1.3900 . ?
C27A H27A 0.9300 . ?
C27A C28A 1.3900 . ?
C28A H28A 0.9300 . ?
C28A C29A 1.3900 . ?
C29A H29A 0.9300 . ?
C29A C30A 1.3900 . ?
C30A C31A 1.467(5) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.296(6) . ?
C32A H32A 0.9300 . ?
C32A H32B 0.9300 . ?
Si2B H2B 1.43(6) . ?
Si2B C9B 1.909(4) . ?
Si2B C17B 1.894(4) . ?
Si2B C25B 1.889(4) . ?
C9B C10B 1.3900 . ?
C9B C14B 1.3900 . ?
C10B H10B 0.9300 . ?
C10B C11B 1.3900 . ?
C11B H11B 0.9300 . ?
C11B C12B 1.3900 . ?
C12B H12B 0.9300 . ?
C12B C13B 1.3900 . ?
C13B H13B 0.9300 . ?
C13B C14B 1.3900 . ?
C14B C15B 1.460(10) . ?
C15B H15B 0.9300 . ?
C15B C16B 1.312(14) . ?
C16B H16C 0.9300 . ?
C16B H16D 0.9300 . ?
C17B C18B 1.3900 . ?
C17B C22B 1.3900 . ?
C18B H18B 0.9300 . ?
C18B C19B 1.3900 . ?
C19B H19B 0.9300 . ?
C19B C20B 1.3900 . ?
C20B H20B 0.9300 . ?
C20B C21B 1.3900 . ?
C21B H21B 0.9300 . ?
C21B C22B 1.3900 . ?
C22B C23B 1.510(10) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.297(12) . ?
C24B H24C 0.9300 . ?
C24B H24D 0.9300 . ?
C25B C26B 1.3900 . ?
C25B C30B 1.3900 . ?
C26B H26B 0.9300 . ?
C26B C27B 1.3900 . ?
C27B H27B 0.9300 . ?
C27B C28B 1.3900 . ?
C28B H28B 0.9300 . ?
C28B C29B 1.3900 . ?
C29B H29B 0.9300 . ?
C29B C30B 1.3900 . ?
C30B C31B 1.496(11) . ?
C31B H31B 0.9300 . ?
C31B C32B 1.221(15) . ?
C32B H32C 0.9300 . ?
C32B H32D 0.9300 . ?

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
C1A Si1A H1A 109.25(8) 3_565 . ?
C1A Si1A H1A 109.25(8) . . ?
C1A Si1A H1A 109.25(8) 2_665 . ?
C1A Si1A C1A 109.69(8) 3_565 . ?
C1A Si1A C1A 109.69(8) 2_665 . ?
C1A Si1A C1A 109.69(8) 2_665 3_565 ?
C2A C1A Si1A 118.4(2) . . ?
C2A C1A C6A 118.3(3) . . ?
C6A C1A Si1A 123.3(3) . . ?
C1A C2A H2A 119.2 . . ?
C3A C2A C1A 121.5(3) . . ?
C3A C2A H2A 119.2 . . ?
C2A C3A H3A 119.9 . . ?
C4A C3A C2A 120.2(4) . . ?
C4A C3A H3A 119.9 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.1(4) . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A C4A 120.3(3) . . ?
C6A C5A H5A 119.8 . . ?
C1A C6A C7A 120.2(3) . . ?
C5A C6A C1A 119.6(4) . . ?
C5A C6A C7A 120.2(4) . . ?
C6A C7A H7A 116.9 . . ?
C8A C7A C6A 126.3(3) . . ?
C8A C7A H7A 116.9 . . ?
C7A C8A H8AA 120.0 . . ?
C7A C8A H8AB 120.0 . . ?
H8AA C8A H8AB 120.0 . . ?
C1B Si1B C1B 108.6(4) 2_665 3_565 ?
C1B Si1B C1B 108.6(4) 2_665 . ?
C1B Si1B C1B 108.6(4) 3_565 . ?
C2B C1B Si1B 117.4(6) . . ?
C2B C1B C6B 120.0 . . ?
C6B C1B Si1B 122.5(6) . . ?
C1B C2B H2BA 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C3B C2B H2BA 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C1B C6B C7B 119.1(12) . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B C7B 120.8(12) . . ?
C6B C7B H7B 117.7 . . ?
C8B C7B C6B 125(2) . . ?
C8B C7B H7B 117.7 . . ?
C7B C8B H8BA 120.0 . . ?
C7B C8B H8BB 120.0 . . ?
H8BA C8B H8BB 120.0 . . ?
C9A Si2 H2 106.6(14) . . ?
C9A Si2 C17A 108.88(12) . . ?
C9A Si2 C25A 110.42(14) . . ?
C17A Si2 H2 108.0(13) . . ?
C25A Si2 H2 111.1(14) . . ?
C25A Si2 C17A 111.71(13) . . ?
C10A C9A Si2 117.94(18) . . ?
C10A C9A C14A 120.0 . . ?
C14A C9A Si2 121.85(18) . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C9A C14A C15A 119.7(3) . . ?
C13A C14A C9A 120.0 . . ?
C13A C14A C15A 120.1(3) . . ?
C14A C15A H15A 117.3 . . ?
C16A C15A C14A 125.5(6) . . ?
C16A C15A H15A 117.3 . . ?
C15A C16A H16A 120.0 . . ?
C15A C16A H16B 120.0 . . ?
H16A C16A H16B 120.0 . . ?
C18A C17A Si2 116.88(13) . . ?
C18A C17A C22A 120.0 . . ?
C22A C17A Si2 123.05(13) . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C17A C22A C23A 120.6(2) . . ?
C21A C22A C17A 120.0 . . ?
C21A C22A C23A 119.4(2) . . ?
C22A C23A H23A 116.2 . . ?
C24A C23A C22A 127.6(4) . . ?
C24A C23A H23A 116.2 . . ?
C23A C24A H24A 120.0 . . ?
C23A C24A H24B 120.0 . . ?
H24A C24A H24B 120.0 . . ?
C26A C25A Si2 117.40(14) . . ?
C26A C25A C30A 120.0 . . ?
C30A C25A Si2 122.59(14) . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C25A C30A C31A 121.5(3) . . ?
C29A C30A C25A 120.0 . . ?
C29A C30A C31A 118.5(3) . . ?
C30A C31A H31A 116.7 . . ?
C32A C31A C30A 126.7(5) . . ?
C32A C31A H31A 116.7 . . ?
C31A C32A H32A 120.0 . . ?
C31A C32A H32B 120.0 . . ?
H32A C32A H32B 120.0 . . ?
C9B Si2B H2B 105(2) . . ?
C17B Si2B H2B 116(2) . . ?
C17B Si2B C9B 110.5(3) . . ?
C25B Si2B H2B 109(2) . . ?
C25B Si2B C9B 108.7(2) . . ?
C25B Si2B C17B 107.7(2) . . ?
C10B C9B Si2B 116.7(3) . . ?
C10B C9B C14B 120.0 . . ?
C14B C9B Si2B 123.2(3) . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C9B C14B C15B 121.3(6) . . ?
C13B C14B C9B 120.0 . . ?
C13B C14B C15B 118.6(6) . . ?
C14B C15B H15B 116.7 . . ?
C16B C15B C14B 126.6(10) . . ?
C16B C15B H15B 116.7 . . ?
C15B C16B H16C 120.0 . . ?
C15B C16B H16D 120.0 . . ?
H16C C16B H16D 120.0 . . ?
C18B C17B Si2B 116.4(3) . . ?
C18B C17B C22B 120.0 . . ?
C22B C17B Si2B 123.6(3) . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C18B C19B C20B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C17B C22B C23B 120.6(5) . . ?
C21B C22B C17B 120.0 . . ?
C21B C22B C23B 119.3(5) . . ?
C22B C23B H23B 116.4 . . ?
C24B C23B C22B 127.2(10) . . ?
C24B C23B H23B 116.4 . . ?
C23B C24B H24C 120.0 . . ?
C23B C24B H24D 120.0 . . ?
H24C C24B H24D 120.0 . . ?
C26B C25B Si2B 115.2(3) . . ?
C26B C25B C30B 120.0 . . ?
C30B C25B Si2B 124.8(3) . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B C25B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C26B C27B C28B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C29B C28B C27B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C28B C29B C30B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C25B C30B C31B 121.6(6) . . ?
C29B C30B C25B 120.0 . . ?
C29B C30B C31B 118.3(6) . . ?
C30B C31B H31B 115.6 . . ?
C32B C31B C30B 128.7(10) . . ?
C32B C31B H31B 115.6 . . ?
C31B C32B H32C 120.0 . . ?
C31B C32B H32D 120.0 . . ?
H32C C32B H32D 120.0 . . ?

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
Si1A C1A C2A C3A -178.9(2) . . . . ?
Si1A C1A C6A C5A 178.4(2) . . . . ?
Si1A C1A C6A C7A -0.2(5) . . . . ?
C1A Si1A C1A C2A -9.4(3) 2_665 . . . ?
C1A Si1A C1A C2A 111.10(16) 3_565 . . . ?
C1A Si1A C1A C6A 171.5(2) 2_665 . . . ?
C1A Si1A C1A C6A -67.9(3) 3_565 . . . ?
C1A C2A C3A C4A 0.2(5) . . . . ?
C1A C6A C7A C8A -162.9(3) . . . . ?
C2A C1A C6A C5A -0.6(5) . . . . ?
C2A C1A C6A C7A -179.2(3) . . . . ?
C2A C3A C4A C5A -0.2(5) . . . . ?
C3A C4A C5A C6A -0.2(5) . . . . ?
C4A C5A C6A C1A 0.6(5) . . . . ?
C4A C5A C6A C7A 179.2(3) . . . . ?
C5A C6A C7A C8A 18.5(5) . . . . ?
C6A C1A C2A C3A 0.2(4) . . . . ?
Si1B C1B C2B C3B 178.9(8) . . . . ?
Si1B C1B C6B C5B -178.9(9) . . . . ?
Si1B C1B C6B C7B 4.9(12) . . . . ?
C1B Si1B C1B C2B -9.8(10) 3_565 . . . ?
C1B Si1B C1B C2B 108.1(5) 2_665 . . . ?
C1B Si1B C1B C6B 169.1(6) 3_565 . . . ?
C1B Si1B C1B C6B -73.0(9) 2_665 . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C1B C6B C7B C8B -169(2) . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C2B C1B C6B C7B -176.2(13) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C4B C5B C6B C7B 176.2(14) . . . . ?
C5B C6B C7B C8B 15(3) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
Si2 C9A C10A C11A -174.7(2) . . . . ?
Si2 C9A C14A C13A 174.5(2) . . . . ?
Si2 C9A C14A C15A -10.7(4) . . . . ?
Si2 C17A C18A C19A -177.0(2) . . . . ?
Si2 C17A C22A C21A 176.8(2) . . . . ?
Si2 C17A C22A C23A -2.7(3) . . . . ?
Si2 C25A C26A C27A -179.1(2) . . . . ?
Si2 C25A C30A C29A 179.1(2) . . . . ?
Si2 C25A C30A C31A 1.3(3) . . . . ?
C9A Si2 C25A C26A -112.00(19) . . . . ?
C9A Si2 C25A C30A 68.89(19) . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C9A C14A C15A C16A -154.9(5) . . . . ?
C10A C9A C14A C13A 0.0 . . . . ?
C10A C9A C14A C15A 174.8(4) . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C9A 0.0 . . . . ?
C12A C13A C14A C15A -174.8(4) . . . . ?
C13A C14A C15A C16A 19.9(7) . . . . ?
C14A C9A C10A C11A 0.0 . . . . ?
C17A Si2 C9A C10A -114.66(17) . . . . ?
C17A Si2 C9A C14A 70.7(2) . . . . ?
C17A Si2 C25A C26A 9.3(2) . . . . ?
C17A Si2 C25A C30A -169.80(16) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C17A C22A C23A C24A 161.6(5) . . . . ?
C18A C17A C22A C21A 0.0 . . . . ?
C18A C17A C22A C23A -179.5(3) . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C17A 0.0 . . . . ?
C20A C21A C22A C23A 179.5(3) . . . . ?
C21A C22A C23A C24A -17.9(6) . . . . ?
C22A C17A C18A C19A 0.0 . . . . ?
C25A Si2 C9A C10A 8.32(19) . . . . ?
C25A Si2 C9A C14A -166.33(18) . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C25A C30A C31A C32A 154.8(5) . . . . ?
C26A C25A C30A C29A 0.0 . . . . ?
C26A C25A C30A C31A -177.8(4) . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C28A C29A C30A C25A 0.0 . . . . ?
C28A C29A C30A C31A 177.8(4) . . . . ?
C29A C30A C31A C32A -23.0(7) . . . . ?
C30A C25A C26A C27A 0.0 . . . . ?
Si2B C9B C10B C11B 177.9(4) . . . . ?
Si2B C9B C14B C13B -177.8(4) . . . . ?
Si2B C9B C14B C15B 5.3(7) . . . . ?
Si2B C17B C18B C19B -179.8(4) . . . . ?
Si2B C17B C22B C21B 179.8(4) . . . . ?
Si2B C17B C22B C23B -3.2(6) . . . . ?
Si2B C25B C26B C27B -178.7(4) . . . . ?
Si2B C25B C30B C29B 178.6(4) . . . . ?
Si2B C25B C30B C31B -4.7(7) . . . . ?
C9B Si2B C17B C18B -109.1(4) . . . . ?
C9B Si2B C17B C22B 71.1(4) . . . . ?
C9B Si2B C25B C26B 22.3(4) . . . . ?
C9B Si2B C25B C30B -156.3(3) . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C9B C14B C15B C16B 156.4(7) . . . . ?
C10B C9B C14B C13B 0.0 . . . . ?
C10B C9B C14B C15B -177.0(6) . . . . ?
C10B C11B C12B C13B 0.0 . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C9B 0.0 . . . . ?
C12B C13B C14B C15B 177.0(6) . . . . ?
C13B C14B C15B C16B -20.6(10) . . . . ?
C14B C9B C10B C11B 0.0 . . . . ?
C17B Si2B C25B C26B -97.5(4) . . . . ?
C17B Si2B C25B C30B 83.8(4) . . . . ?
C17B C18B C19B C20B 0.0 . . . . ?
C17B C22B C23B C24B 179.1(9) . . . . ?
C18B C17B C22B C21B 0.0 . . . . ?
C18B C17B C22B C23B 177.0(7) . . . . ?
C18B C19B C20B C21B 0.0 . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C20B C21B C22B C17B 0.0 . . . . ?
C20B C21B C22B C23B -177.0(7) . . . . ?
C21B C22B C23B C24B -3.9(13) . . . . ?
C22B C17B C18B C19B 0.0 . . . . ?
C25B Si2B C17B C18B 9.6(4) . . . . ?
C25B Si2B C17B C22B -170.2(3) . . . . ?
C25B C26B C27B C28B 0.0 . . . . ?
C25B C30B C31B C32B -177.7(12) . . . . ?
C26B C25B C30B C29B 0.0 . . . . ?
C26B C25B C30B C31B 176.7(7) . . . . ?
C26B C27B C28B C29B 0.0 . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C28B C29B C30B C25B 0.0 . . . . ?
C28B C29B C30B C31B -176.8(7) . . . . ?
C29B C30B C31B C32B -0.9(16) . . . . ?
C30B C25B C26B C27B 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 137.0 34.6 ?
2 0.333 0.667 0.167 137.0 34.6 ?
3 0.667 0.333 0.833 137.0 34.6 ?

_olex2_date_sample_data_collection 1427735795.98
_olex2_date_sample_submission    1427151600
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_toma34_20
_database_code_depnum_ccdc_archive 'CCDC 1512918'
_audit_update_record             
;
2016-10-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2015-04-15
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H33 Cl6 F Si4'
_chemical_formula_sum            'C27 H33 Cl6 F Si4'
_chemical_formula_weight         701.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H33 Cl6 F Si4'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.62445(7)
_cell_length_b                   16.09570(8)
_cell_length_c                   11.42592(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.2284(4)
_cell_angle_gamma                90
_cell_volume                     3389.93(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    85905
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.2350
_cell_measurement_theta_min      3.5910
_exptl_absorpt_coefficient_mu    6.167
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.30a (Agilent, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1448
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -9 3 0.0720
-9 -7 2 0.0700
-12 1 0 0.0644
1 9 -3 0.0704
12 -1 0 0.0648
2 -10 -2 0.0469
0 -3 7 0.0985
-1 6 6 0.0827
-2 10 1 0.0805
-2 9 -4 0.0811
1 -5 -7 0.0574
-10 -6 0 0.0498
-11 4 2 0.0499

_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.129
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
4.1293 -8.7628 2.7492 -0.1886 -0.0547 0.9805
-9.1058 -6.5162 2.3336 0.8121 0.2417 0.5311
-11.9557 0.6561 0.0708 0.9251 0.2742 -0.2628
0.8072 9.4893 -3.1025 -0.2086 -0.0631 -0.9760
11.9189 -0.8873 0.0052 -0.9186 -0.2722 0.2863
2.1502 -10.1016 -1.5324 -0.1665 0.5632 0.8094
0.4253 -3.2842 6.9269 0.2058 -0.6916 0.6924
-1.4108 5.7007 6.2166 0.2813 -0.9482 -0.1474
-2.1542 10.1908 1.1403 0.1537 -0.5203 -0.8400
-1.6241 8.5418 -3.9671 -0.0435 0.1438 -0.9887
1.2226 -4.7220 -6.6143 -0.2843 0.9580 0.0374
-9.9819 -6.0011 -0.0107 0.8021 0.5206 0.3347
-10.9946 3.9839 1.9937 0.8962 -0.1232 -0.4171

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0085
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            121594
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.548
_diffrn_reflns_theta_min         3.646
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  30.00   1.00    1.50    --  -38.50  57.00 -30.00   94
  2  ω   -110.00 -18.00   1.00    1.50    --  -38.50 -38.00-120.00   92
  3  ω     19.00 112.00   1.00    1.50    --   43.70  57.00-120.00   93
  4  ω     14.00 115.00   1.00    1.50    --   43.70  77.00 120.00  101
  5  ω     14.00 115.00   1.00    1.50    --   43.70  77.00 -90.00  101
  6  ω     14.00 115.00   1.00    1.50    --   43.70  77.00  60.00  101
  7  ω     57.00 127.00   1.00    1.50    --   43.70 178.00 -60.00   70
  8  ω     14.00 115.00   1.00    1.50    --   43.70  77.00 -30.00  101
  9  ω     57.00 127.00   1.00    1.50    --   43.70 178.00-150.00   70
 10  ω     23.00 115.00   1.00    1.50    --   43.70  38.00 -30.00   92
 11  ω     57.00 127.00   1.00    1.50    --   43.70 178.00 150.00   70
 12  ω     19.00 112.00   1.00    1.50    --   43.70  57.00  90.00   93
 13  ω     23.00 115.00   1.00    1.50    --   43.70  38.00  60.00   92
 14  ω     14.00 115.00   1.00    1.50    --   43.70  77.00-180.00  101
 15  ω     81.00 178.00   1.00    6.00    --  111.00  77.00 -60.00   97
 16  ω     31.00 109.00   1.00    6.00    --  111.00 -94.00-120.00   78
 17  ω     81.00 178.00   1.00    6.00    --  111.00  76.00 106.21   97
 18  ω     85.00 178.00   1.00    6.00    --  111.00  61.00  60.00   93
 19  ω     85.00 178.00   1.00    6.00    --  111.00  61.00-180.00   93
 20  ω     85.00 178.00   1.00    6.00    --  111.00  61.00 150.00   93
 21  ω     85.00 178.00   1.00    6.00    --  111.00  61.00  30.00   93
 22  ω     81.00 178.00   1.00    6.00    --  111.00  77.00 120.00   97
 23  ω     81.00 178.00   1.00    6.00    --  111.00  77.00  90.00   97
 24  ω     81.00 178.00   1.00    6.00    --  111.00  77.00-180.00   97
 25  ω     83.00 178.00   1.00    6.00    --  111.00  67.00-143.22   95
 26  ω     87.00 178.00   1.00    6.00    --  111.00  54.00  -9.19   91
 27  ω     43.00 137.00   1.00    6.00    --  111.00 -61.00  90.00   94
 28  ω     41.00 122.00   1.00    6.00    --  111.00-125.00-120.00   81
 29  ω     81.00 178.00   1.00    6.00    --  111.00  77.00  60.00   97
 30  ω     81.00 178.00   1.00    6.00    --  111.00  77.00 -90.00   97
 31  ω     81.00 178.00   1.00    6.00    --  111.00  77.00  30.00   97
 32  ω     81.00 178.00   1.00    6.00    --  111.00  77.00-150.00   97
 33  ω     40.00 141.00   1.00    6.00    --  111.00 -77.00 -90.00  101
 34  ω     85.00 178.00   1.00    6.00    --  111.00  61.00-150.00   93
 35  ω     85.00 178.00   1.00    6.00    --  111.00  61.00  90.00   93
 36  ω     31.00 109.00   1.00    6.00    --  111.00 -94.00  60.00   78
 37  ω     85.00 178.00   1.00    6.00    --  111.00  61.00 -30.00   93
 38  ω     81.00 178.00   1.00    6.00    --  111.00  77.00 -30.00   97
 39  ω     41.00 122.00   1.00    6.00    --  111.00-125.00 150.00   81
 40  ω     81.00 178.00   1.00    6.00    --  111.00  77.00   0.00   97
 41  ω     81.00 178.00   1.00    6.00    --  111.00  77.00-120.00   97
 42  ω     89.00 178.00   1.00    6.00    --  111.00  45.00 -60.00   89
 43  ω     85.00 178.00   1.00    6.00    --  111.00  61.00   0.00   93
 44  ω     81.00 178.00   1.00    6.00    --  111.00  77.00 150.00   97
 45  ω     85.00 178.00   1.00    6.00    --  111.00  61.00 -60.00   93
 46  ω     83.00 178.00   1.00    6.00    --  111.00  70.00-130.38   95
 47  ω     85.00 178.00   1.00    6.00    --  111.00  61.00 -90.00   93
 48  ω     41.00 122.00   1.00    6.00    --  111.00-125.00  30.00   81
 49  ω     83.00 178.00   1.00    6.00    --  111.00  68.00 126.77   95
 50  ω     87.00 178.00   1.00    6.00    --  111.00  54.00 106.08   91
 51  ω     85.00 178.00   1.00    6.00    --  111.00  61.00  42.16   93
 52  ω     83.00 178.00   1.00    6.00    --  111.00  67.00-152.43   95
 53  ω   -110.00  -8.00   1.00    1.50    --  -38.50 -77.00 -60.00  102
 54  ω   -122.00 -35.00   1.00    1.50    --  -38.50-178.00-180.00   87
 55  ω     23.00 115.00   1.00    1.50    --   43.70  38.00 150.00   92
 56  ω     23.00 115.00   1.00    1.50    --   43.70  38.00  90.00   92
 57  ω     19.00 112.00   1.00    1.50    --   43.70  57.00 -30.00   93
 58  ω     14.00 115.00   1.00    1.50    --   43.70  77.00-120.00  101
 59  ω     23.00 115.00   1.00    1.50    --   43.70  38.00-120.00   92
 60  ω     19.00 112.00   1.00    1.50    --   43.70  57.00-180.00   93
 61  ω     23.00 115.00   1.00    1.50    --   43.70  38.00-150.00   92
 62  ω     14.00 115.00   1.00    1.50    --   43.70  77.00   0.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0774526000
_diffrn_orient_matrix_UB_12      -0.0048848000
_diffrn_orient_matrix_UB_13      0.0321461000
_diffrn_orient_matrix_UB_21      -0.0260097000
_diffrn_orient_matrix_UB_22      -0.0432698000
_diffrn_orient_matrix_UB_23      -0.1187576000
_diffrn_orient_matrix_UB_31      0.0176516000
_diffrn_orient_matrix_UB_32      -0.0852376000
_diffrn_orient_matrix_UB_33      0.0584573000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6962
_reflns_number_total             7099
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.30a (Agilent, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         7099
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+1.9109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0654
_refine_special_details          
;
 Disorder of Cl6 and C27, ratio 57:43.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cl1 Cl 0.03823(2) 0.75335(2) -0.03076(3) 0.02975(8) Uani 1 1 d . . . . .
Cl2 Cl 0.21525(2) 0.75398(3) 0.05835(4) 0.04180(11) Uani 1 1 d . . . . .
Cl3 Cl 0.38420(2) 0.51379(2) -0.11873(3) 0.02947(8) Uani 1 1 d . . . . .
Cl4 Cl 0.50721(2) 0.66020(2) -0.06973(3) 0.03051(8) Uani 1 1 d . . . . .
Cl5 Cl 0.09806(2) 0.32014(2) -0.26446(3) 0.03328(9) Uani 1 1 d . . . . .
Cl6A Cl 0.2040(3) 0.4739(3) -0.3130(5) 0.0284(7) Uani 0.427(2) 1 d . . P A 1
Cl6B Cl 0.0940(2) 0.48831(15) -0.1104(2) 0.0277(4) Uani 0.573(2) 1 d . . P A 2
Si1 Si 0.27386(2) 0.46304(2) 0.24436(3) 0.01479(7) Uani 1 1 d . . . . .
Si2 Si 0.11585(2) 0.74010(2) 0.11478(3) 0.02049(8) Uani 1 1 d . . . . .
Si3 Si 0.16202(2) 0.41428(2) -0.18526(3) 0.02029(8) Uani 1 1 d . . . . .
Si4 Si 0.40225(2) 0.63180(2) -0.05047(3) 0.02164(8) Uani 1 1 d . . . . .
F1 F 0.25661(4) 0.51186(5) 0.12049(6) 0.01893(15) Uani 1 1 d . . . . .
C1 C 0.18793(6) 0.45683(8) 0.31045(10) 0.0161(2) Uani 1 1 d . . . . .
C2 C 0.14483(7) 0.52663(8) 0.32662(11) 0.0171(2) Uani 1 1 d . . . . .
C3 C 0.08218(7) 0.51663(8) 0.37939(12) 0.0213(3) Uani 1 1 d . . . . .
H29 H 0.0536 0.5627 0.3899 0.026 Uiso 1 1 calc R U . . .
C4 C 0.06183(7) 0.43919(9) 0.41640(12) 0.0233(3) Uani 1 1 d . . . . .
H30 H 0.0201 0.4337 0.4518 0.028 Uiso 1 1 calc R U . . .
C5 C 0.10353(7) 0.37010(8) 0.40062(12) 0.0220(3) Uani 1 1 d . . . . .
H31 H 0.0900 0.3180 0.4250 0.026 Uiso 1 1 calc R U . . .
C6 C 0.16577(7) 0.37915(8) 0.34804(11) 0.0189(2) Uani 1 1 d . . . . .
H32 H 0.1936 0.3325 0.3374 0.023 Uiso 1 1 calc R U . . .
C7 C 0.16068(7) 0.61244(8) 0.28313(11) 0.0184(2) Uani 1 1 d . . . . .
H33A H 0.2102 0.6146 0.2660 0.022 Uiso 1 1 calc R U . . .
H33B H 0.1558 0.6530 0.3443 0.022 Uiso 1 1 calc R U . . .
C8 C 0.10803(8) 0.63375(8) 0.17098(12) 0.0233(3) Uani 1 1 d . . . . .
H34A H 0.0588 0.6256 0.1873 0.028 Uiso 1 1 calc R U . . .
H34B H 0.1160 0.5949 0.1092 0.028 Uiso 1 1 calc R U . . .
C9 C 0.10507(10) 0.82516(9) 0.21690(14) 0.0345(3) Uani 1 1 d . . . . .
H38A H 0.1416 0.8209 0.2849 0.052 Uiso 1 1 calc R U . . .
H38B H 0.0579 0.8219 0.2413 0.052 Uiso 1 1 calc R U . . .
H38C H 0.1100 0.8773 0.1781 0.052 Uiso 1 1 calc R U . . .
C10 C 0.34409(7) 0.52294(8) 0.34337(11) 0.0179(2) Uani 1 1 d . . . . .
C11 C 0.40694(7) 0.55788(8) 0.30773(11) 0.0190(2) Uani 1 1 d . . . . .
C12 C 0.45638(7) 0.59911(9) 0.39101(13) 0.0255(3) Uani 1 1 d . . . . .
H17 H 0.4976 0.6228 0.3674 0.031 Uiso 1 1 calc R U . . .
C13 C 0.44557(8) 0.60568(10) 0.50831(13) 0.0292(3) Uani 1 1 d . . . . .
H18 H 0.4794 0.6332 0.5625 0.035 Uiso 1 1 calc R U . . .
C14 C 0.38427(8) 0.57111(10) 0.54466(12) 0.0288(3) Uani 1 1 d . . . . .
H19 H 0.3768 0.5750 0.6232 0.035 Uiso 1 1 calc R U . . .
C15 C 0.33422(7) 0.53075(9) 0.46264(11) 0.0235(3) Uani 1 1 d . . . . .
H20 H 0.2929 0.5082 0.4872 0.028 Uiso 1 1 calc R U . . .
C16 C 0.42169(7) 0.55414(9) 0.18066(11) 0.0212(3) Uani 1 1 d . . . . .
H21A H 0.3999 0.5042 0.1436 0.025 Uiso 1 1 calc R U . . .
H21B H 0.4736 0.5510 0.1799 0.025 Uiso 1 1 calc R U . . .
C17 C 0.39122(7) 0.63039(9) 0.10860(11) 0.0218(3) Uani 1 1 d . . . . .
H22A H 0.4144 0.6796 0.1456 0.026 Uiso 1 1 calc R U . . .
H22B H 0.3399 0.6345 0.1141 0.026 Uiso 1 1 calc R U . . .
C18 C 0.34115(9) 0.70389(11) -0.14222(13) 0.0324(3) Uani 1 1 d . . . . .
H26A H 0.3523 0.7034 -0.2217 0.049 Uiso 1 1 calc R U . . .
H26B H 0.3476 0.7590 -0.1104 0.049 Uiso 1 1 calc R U . . .
H26C H 0.2918 0.6867 -0.1424 0.049 Uiso 1 1 calc R U . . .
C19 C 0.30628(6) 0.35613(8) 0.21527(10) 0.0168(2) Uani 1 1 d . . . . .
C20 C 0.27190(7) 0.30412(8) 0.12488(11) 0.0174(2) Uani 1 1 d . . . . .
C21 C 0.29769(7) 0.22352(9) 0.11382(12) 0.0228(3) Uani 1 1 d . . . . .
H3 H 0.2755 0.1896 0.0533 0.027 Uiso 1 1 calc R U . . .
C22 C 0.35583(8) 0.19301(9) 0.19140(13) 0.0255(3) Uani 1 1 d . . . . .
H4 H 0.3721 0.1390 0.1829 0.031 Uiso 1 1 calc R U . . .
C23 C 0.38950(7) 0.24299(9) 0.28131(13) 0.0254(3) Uani 1 1 d . . . . .
H5 H 0.4283 0.2227 0.3339 0.030 Uiso 1 1 calc R U . . .
C24 C 0.36508(7) 0.32373(9) 0.29259(11) 0.0215(3) Uani 1 1 d . . . . .
H6 H 0.3882 0.3572 0.3528 0.026 Uiso 1 1 calc R U . . .
C25 C 0.20833(7) 0.33350(8) 0.03700(11) 0.0179(2) Uani 1 1 d . . . . .
H9A H 0.1817 0.3756 0.0737 0.022 Uiso 1 1 calc R U . . .
H9B H 0.1758 0.2872 0.0150 0.022 Uiso 1 1 calc R U . . .
C26 C 0.23384(7) 0.36979(8) -0.07480(11) 0.0200(2) Uani 1 1 d . . . . .
H10A H 0.2582 0.3262 -0.1126 0.024 Uiso 1 1 calc R U . . .
H10B H 0.2694 0.4128 -0.0507 0.024 Uiso 1 1 calc R U . . .
C27A C 0.1047(10) 0.4881(10) -0.1144(14) 0.035(4) Uani 0.427(2) 1 d . . P A 1
HA H 0.0666 0.5088 -0.1726 0.053 Uiso 0.427(2) 1 calc R U P A 1
HB H 0.1340 0.5336 -0.0808 0.053 Uiso 0.427(2) 1 calc R U P A 1
HC H 0.0840 0.4600 -0.0531 0.053 Uiso 0.427(2) 1 calc R U P A 1
C27B C 0.2008(9) 0.4723(11) -0.3028(14) 0.033(4) Uani 0.573(2) 1 d . . P A 2
H14A H 0.2357 0.4380 -0.3341 0.049 Uiso 0.573(2) 1 calc R U P A 2
H14B H 0.2241 0.5219 -0.2698 0.049 Uiso 0.573(2) 1 calc R U P A 2
H14C H 0.1626 0.4868 -0.3650 0.049 Uiso 0.573(2) 1 calc R U P 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
Cl1 Si2 2.0524(5) . ?
Cl2 Si2 2.0578(5) . ?
Cl3 Si4 2.0625(5) . ?
Cl4 Si4 2.0499(5) . ?
Cl5 Si3 2.0555(5) . ?
Cl6A Si3 1.998(6) . ?
Cl6B Si3 2.017(3) . ?
Si1 F1 1.6105(7) . ?
Si1 C1 1.8674(12) . ?
Si1 C10 1.8700(13) . ?
Si1 C19 1.8691(13) . ?
Si2 C8 1.8413(14) . ?
Si2 C9 1.8284(16) . ?
Si3 C26 1.8471(13) . ?
Si3 C27A 1.858(16) . ?
Si3 C27B 1.864(15) . ?
Si4 C17 1.8581(13) . ?
Si4 C18 1.8435(16) . ?
C1 C2 1.4083(17) . ?
C1 C6 1.4032(17) . ?
C2 C3 1.3972(17) . ?
C2 C7 1.5113(17) . ?
C3 H29 0.9300 . ?
C3 C4 1.3864(19) . ?
C4 H30 0.9300 . ?
C4 C5 1.3828(19) . ?
C5 H31 0.9300 . ?
C5 C6 1.3875(17) . ?
C6 H32 0.9300 . ?
C7 H33A 0.9700 . ?
C7 H33B 0.9700 . ?
C7 C8 1.5367(17) . ?
C8 H34A 0.9700 . ?
C8 H34B 0.9700 . ?
C9 H38A 0.9600 . ?
C9 H38B 0.9600 . ?
C9 H38C 0.9600 . ?
C10 C11 1.4103(17) . ?
C10 C15 1.4066(17) . ?
C11 C12 1.3938(18) . ?
C11 C16 1.5170(17) . ?
C12 H17 0.9300 . ?
C12 C13 1.388(2) . ?
C13 H18 0.9300 . ?
C13 C14 1.386(2) . ?
C14 H19 0.9300 . ?
C14 C15 1.3853(19) . ?
C15 H20 0.9300 . ?
C16 H21A 0.9700 . ?
C16 H21B 0.9700 . ?
C16 C17 1.5402(19) . ?
C17 H22A 0.9700 . ?
C17 H22B 0.9700 . ?
C18 H26A 0.9600 . ?
C18 H26B 0.9600 . ?
C18 H26C 0.9600 . ?
C19 C20 1.4100(17) . ?
C19 C24 1.4052(17) . ?
C20 C21 1.3954(19) . ?
C20 C25 1.5144(17) . ?
C21 H3 0.9300 . ?
C21 C22 1.3873(19) . ?
C22 H4 0.9300 . ?
C22 C23 1.383(2) . ?
C23 H5 0.9300 . ?
C23 C24 1.389(2) . ?
C24 H6 0.9300 . ?
C25 H9A 0.9700 . ?
C25 H9B 0.9700 . ?
C25 C26 1.5402(17) . ?
C26 H10A 0.9700 . ?
C26 H10B 0.9700 . ?
C27A HA 0.9600 . ?
C27A HB 0.9600 . ?
C27A HC 0.9600 . ?
C27B H14A 0.9600 . ?
C27B H14B 0.9600 . ?
C27B H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Si1 C1 107.87(5) . . ?
F1 Si1 C10 108.32(5) . . ?
F1 Si1 C19 108.77(5) . . ?
C1 Si1 C10 110.41(5) . . ?
C1 Si1 C19 109.88(5) . . ?
C19 Si1 C10 111.49(6) . . ?
Cl1 Si2 Cl2 107.21(2) . . ?
C8 Si2 Cl1 107.31(5) . . ?
C8 Si2 Cl2 109.25(5) . . ?
C9 Si2 Cl1 108.08(6) . . ?
C9 Si2 Cl2 107.73(6) . . ?
C9 Si2 C8 116.89(7) . . ?
Cl6A Si3 Cl5 107.19(15) . . ?
Cl6B Si3 Cl5 105.23(9) . . ?
C26 Si3 Cl5 109.41(5) . . ?
C26 Si3 Cl6A 111.37(16) . . ?
C26 Si3 Cl6B 112.13(9) . . ?
C26 Si3 C27A 110.8(5) . . ?
C26 Si3 C27B 111.7(5) . . ?
C27A Si3 Cl5 109.3(5) . . ?
C27A Si3 Cl6A 108.7(5) . . ?
C27B Si3 Cl5 108.2(5) . . ?
C27B Si3 Cl6B 110.0(6) . . ?
Cl4 Si4 Cl3 105.73(2) . . ?
C17 Si4 Cl3 108.89(5) . . ?
C17 Si4 Cl4 110.38(5) . . ?
C18 Si4 Cl3 108.10(6) . . ?
C18 Si4 Cl4 108.61(5) . . ?
C18 Si4 C17 114.73(7) . . ?
C2 C1 Si1 123.23(9) . . ?
C6 C1 Si1 118.56(9) . . ?
C6 C1 C2 118.20(11) . . ?
C1 C2 C7 122.96(11) . . ?
C3 C2 C1 119.45(11) . . ?
C3 C2 C7 117.50(11) . . ?
C2 C3 H29 119.4 . . ?
C4 C3 C2 121.12(12) . . ?
C4 C3 H29 119.4 . . ?
C3 C4 H30 120.0 . . ?
C5 C4 C3 120.01(12) . . ?
C5 C4 H30 120.0 . . ?
C4 C5 H31 120.3 . . ?
C4 C5 C6 119.45(12) . . ?
C6 C5 H31 120.3 . . ?
C1 C6 H32 119.1 . . ?
C5 C6 C1 121.77(12) . . ?
C5 C6 H32 119.1 . . ?
C2 C7 H33A 109.6 . . ?
C2 C7 H33B 109.6 . . ?
C2 C7 C8 110.30(10) . . ?
H33A C7 H33B 108.1 . . ?
C8 C7 H33A 109.6 . . ?
C8 C7 H33B 109.6 . . ?
Si2 C8 H34A 108.5 . . ?
Si2 C8 H34B 108.5 . . ?
C7 C8 Si2 115.18(9) . . ?
C7 C8 H34A 108.5 . . ?
C7 C8 H34B 108.5 . . ?
H34A C8 H34B 107.5 . . ?
Si2 C9 H38A 109.5 . . ?
Si2 C9 H38B 109.5 . . ?
Si2 C9 H38C 109.5 . . ?
H38A C9 H38B 109.5 . . ?
H38A C9 H38C 109.5 . . ?
H38B C9 H38C 109.5 . . ?
C11 C10 Si1 124.65(9) . . ?
C15 C10 Si1 117.07(9) . . ?
C15 C10 C11 118.24(12) . . ?
C10 C11 C16 122.14(11) . . ?
C12 C11 C10 119.16(12) . . ?
C12 C11 C16 118.68(11) . . ?
C11 C12 H17 119.2 . . ?
C13 C12 C11 121.52(13) . . ?
C13 C12 H17 119.2 . . ?
C12 C13 H18 120.1 . . ?
C14 C13 C12 119.89(13) . . ?
C14 C13 H18 120.1 . . ?
C13 C14 H19 120.4 . . ?
C15 C14 C13 119.27(13) . . ?
C15 C14 H19 120.4 . . ?
C10 C15 H20 119.0 . . ?
C14 C15 C10 121.92(13) . . ?
C14 C15 H20 119.0 . . ?
C11 C16 H21A 109.2 . . ?
C11 C16 H21B 109.2 . . ?
C11 C16 C17 112.13(11) . . ?
H21A C16 H21B 107.9 . . ?
C17 C16 H21A 109.2 . . ?
C17 C16 H21B 109.2 . . ?
Si4 C17 H22A 108.1 . . ?
Si4 C17 H22B 108.1 . . ?
C16 C17 Si4 116.67(9) . . ?
C16 C17 H22A 108.1 . . ?
C16 C17 H22B 108.1 . . ?
H22A C17 H22B 107.3 . . ?
Si4 C18 H26A 109.5 . . ?
Si4 C18 H26B 109.5 . . ?
Si4 C18 H26C 109.5 . . ?
H26A C18 H26B 109.5 . . ?
H26A C18 H26C 109.5 . . ?
H26B C18 H26C 109.5 . . ?
C20 C19 Si1 123.54(9) . . ?
C24 C19 Si1 118.19(10) . . ?
C24 C19 C20 118.13(12) . . ?
C19 C20 C25 122.02(11) . . ?
C21 C20 C19 119.49(12) . . ?
C21 C20 C25 118.48(11) . . ?
C20 C21 H3 119.4 . . ?
C22 C21 C20 121.24(13) . . ?
C22 C21 H3 119.4 . . ?
C21 C22 H4 120.1 . . ?
C23 C22 C21 119.89(13) . . ?
C23 C22 H4 120.1 . . ?
C22 C23 H5 120.2 . . ?
C22 C23 C24 119.58(12) . . ?
C24 C23 H5 120.2 . . ?
C19 C24 H6 119.2 . . ?
C23 C24 C19 121.67(13) . . ?
C23 C24 H6 119.2 . . ?
C20 C25 H9A 109.4 . . ?
C20 C25 H9B 109.4 . . ?
C20 C25 C26 111.33(10) . . ?
H9A C25 H9B 108.0 . . ?
C26 C25 H9A 109.4 . . ?
C26 C25 H9B 109.4 . . ?
Si3 C26 H10A 108.3 . . ?
Si3 C26 H10B 108.3 . . ?
C25 C26 Si3 115.76(9) . . ?
C25 C26 H10A 108.3 . . ?
C25 C26 H10B 108.3 . . ?
H10A C26 H10B 107.4 . . ?
Si3 C27A HA 109.5 . . ?
Si3 C27A HB 109.5 . . ?
Si3 C27A HC 109.5 . . ?
HA C27A HB 109.5 . . ?
HA C27A HC 109.5 . . ?
HB C27A HC 109.5 . . ?
Si3 C27B H14A 109.5 . . ?
Si3 C27B H14B 109.5 . . ?
Si3 C27B H14C 109.5 . . ?
H14A C27B H14B 109.5 . . ?
H14A C27B H14C 109.5 . . ?
H14B C27B H14C 109.5 . . ?

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
Cl1 Si2 C8 C7 -178.27(8) . . . . ?
Cl2 Si2 C8 C7 65.81(10) . . . . ?
Cl3 Si4 C17 C16 39.83(10) . . . . ?
Cl4 Si4 C17 C16 -75.81(10) . . . . ?
Cl5 Si3 C26 C25 -70.25(10) . . . . ?
Cl6A Si3 C26 C25 171.43(19) . . . . ?
Cl6B Si3 C26 C25 46.10(14) . . . . ?
Si1 C1 C2 C3 -178.49(10) . . . . ?
Si1 C1 C2 C7 5.06(17) . . . . ?
Si1 C1 C6 C5 178.37(10) . . . . ?
Si1 C10 C11 C12 -178.09(10) . . . . ?
Si1 C10 C11 C16 3.58(18) . . . . ?
Si1 C10 C15 C14 177.54(12) . . . . ?
Si1 C19 C20 C21 -176.55(9) . . . . ?
Si1 C19 C20 C25 4.72(16) . . . . ?
Si1 C19 C24 C23 175.98(10) . . . . ?
F1 Si1 C1 C2 -52.22(11) . . . . ?
F1 Si1 C1 C6 129.05(9) . . . . ?
F1 Si1 C10 C11 -44.42(12) . . . . ?
F1 Si1 C10 C15 137.93(10) . . . . ?
F1 Si1 C19 C20 -46.39(11) . . . . ?
F1 Si1 C19 C24 138.08(9) . . . . ?
C1 Si1 C10 C11 -162.33(11) . . . . ?
C1 Si1 C10 C15 20.02(12) . . . . ?
C1 Si1 C19 C20 71.49(11) . . . . ?
C1 Si1 C19 C24 -104.05(10) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C1 C2 C7 C8 103.79(14) . . . . ?
C2 C1 C6 C5 -0.42(19) . . . . ?
C2 C3 C4 C5 -0.4(2) . . . . ?
C2 C7 C8 Si2 175.08(9) . . . . ?
C3 C2 C7 C8 -72.72(14) . . . . ?
C3 C4 C5 C6 0.2(2) . . . . ?
C4 C5 C6 C1 0.2(2) . . . . ?
C6 C1 C2 C3 0.24(18) . . . . ?
C6 C1 C2 C7 -176.20(11) . . . . ?
C7 C2 C3 C4 176.81(12) . . . . ?
C9 Si2 C8 C7 -56.78(13) . . . . ?
C10 Si1 C1 C2 65.97(11) . . . . ?
C10 Si1 C1 C6 -112.76(10) . . . . ?
C10 Si1 C19 C20 -165.77(10) . . . . ?
C10 Si1 C19 C24 18.70(11) . . . . ?
C10 C11 C12 C13 0.8(2) . . . . ?
C10 C11 C16 C17 91.04(15) . . . . ?
C11 C10 C15 C14 -0.3(2) . . . . ?
C11 C12 C13 C14 -0.3(2) . . . . ?
C11 C16 C17 Si4 -177.62(9) . . . . ?
C12 C11 C16 C17 -87.29(15) . . . . ?
C12 C13 C14 C15 -0.4(2) . . . . ?
C13 C14 C15 C10 0.7(2) . . . . ?
C15 C10 C11 C12 -0.47(19) . . . . ?
C15 C10 C11 C16 -178.79(12) . . . . ?
C16 C11 C12 C13 179.15(13) . . . . ?
C18 Si4 C17 C16 161.10(10) . . . . ?
C19 Si1 C1 C2 -170.65(10) . . . . ?
C19 Si1 C1 C6 10.62(11) . . . . ?
C19 Si1 C10 C11 75.23(12) . . . . ?
C19 Si1 C10 C15 -102.42(11) . . . . ?
C19 C20 C21 C22 1.10(19) . . . . ?
C19 C20 C25 C26 92.03(14) . . . . ?
C20 C19 C24 C23 0.21(18) . . . . ?
C20 C21 C22 C23 -0.3(2) . . . . ?
C20 C25 C26 Si3 -176.16(9) . . . . ?
C21 C20 C25 C26 -86.72(14) . . . . ?
C21 C22 C23 C24 -0.5(2) . . . . ?
C22 C23 C24 C19 0.6(2) . . . . ?
C24 C19 C20 C21 -1.02(17) . . . . ?
C24 C19 C20 C25 -179.75(11) . . . . ?
C25 C20 C21 C22 179.88(12) . . . . ?
C27A Si3 C26 C25 50.3(6) . . . . ?
C27B Si3 C26 C25 170.0(6) . . . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.202
_oxdiff_exptl_absorpt_empirical_full_min 0.847
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_toma53_15
_database_code_depnum_ccdc_archive 'CCDC 1512915'
_audit_update_record             
;
2016-10-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2016-06-15
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H39 F Si Sn3'
_chemical_formula_sum            'C33 H39 F Si Sn3'
_chemical_formula_weight         838.80
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H36 F Si Sn3'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.80666(9)
_cell_length_b                   41.3809(2)
_cell_length_c                   13.17067(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.2126(7)
_cell_angle_gamma                90
_cell_volume                     6979.77(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    129966
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.3080
_cell_measurement_theta_min      4.2250
_exptl_absorpt_coefficient_mu    17.452
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3280
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0116
1 0 -1 0.0441
-1 0 1 0.0441
1 0 1 0.0405
-1 0 -1 0.0405
0 0 -1 0.0275
0 0 1 0.0275
0 1 0 0.0116

_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.023
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
-0.0000 -0.9994 0.0012 -0.0368 0.0051 0.0010
1.0025 -0.0065 -0.9987 0.0226 0.1498 0.0717
-1.0025 0.0065 0.9987 -0.0226 -0.1498 -0.0717
0.9997 -0.0011 1.0020 0.0061 0.0762 -0.1499
-0.9997 0.0011 -1.0020 -0.0061 -0.0762 0.1499
0.0014 -0.0027 -1.0003 0.0083 0.0368 0.1108
-0.0014 0.0027 1.0003 -0.0083 -0.0368 -0.1108
0.0000 0.9994 -0.0012 0.0368 -0.0051 -0.0010

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 1.003
_diffrn_reflns_Laue_measured_fraction_max 1.002
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            243961
_diffrn_reflns_point_group_measured_fraction_full 1.003
_diffrn_reflns_point_group_measured_fraction_max 1.002
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.349
_diffrn_reflns_theta_min         3.204
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9917
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  -6.00   1.00    4.67    --    6.00 131.00  14.89   47
  2  ω      0.00  26.00   1.00    4.67    --   38.00  94.00 -83.47   26
  3  ω   -121.00  -5.00   1.00    4.67    --  -42.33 -19.00-180.00  116
  4  ω   -115.00 -20.00   1.00    4.67    --  -42.33 -38.00  90.00   95
  5  ω   -112.00 -16.00   1.00    4.67    --  -42.33 -57.00 -60.00   96
  6  ω   -112.00 -16.00   1.00    4.67    --  -42.33 -57.00  60.00   96
  7  ω      1.00  82.00   1.00    4.67    --   42.33 -99.00  60.00   81
  8  ω      8.00  34.00   1.00    4.67    --   42.33  87.00 126.55   26
  9  ω     27.00 101.00   1.00    4.67    --   42.33-131.00 -43.00   74
 10  ω     13.00  40.00   1.00    4.67    --   46.00  83.00 -23.03   27
 11  ω     14.00  49.00   1.00    4.67    --   46.00  78.00  35.35   35
 12  ω     14.00  46.00   1.00    4.67    --   46.00  80.00-144.19   32
 13  ω     22.00  49.00   1.00    4.67    --   54.00  78.00 160.24   27
 14  ω     22.00  49.00   1.00    4.67    --   54.00  78.00   2.96   27
 15  ω     22.00  49.00   1.00    4.67    --   54.00  78.00  85.70   27
 16  ω     22.00  49.00   1.00    4.67    --   54.00  78.00 -95.82   27
 17  ω     31.00 135.00   1.00    4.67    --   62.00  75.00  87.27  104
 18  ω     31.00 136.00   1.00    4.67    --   62.00  77.00 -69.23  105
 19  ω     31.00 135.00   1.00    4.67    --   62.00  76.00  34.47  104
 20  ω     31.00 136.00   1.00    4.67    --   62.00  77.00 126.84  105
 21  ω     35.00 139.00   1.00    4.67    --   66.00  75.00-130.47  104
 22  ω     35.00 139.00   1.00    4.67    --   66.00  75.00 146.59  104
 23  ω     35.00 140.00   1.00    4.67    --   66.00  77.00-169.70  105
 24  ω     39.00 144.00   1.00    4.67    --   70.00  77.00   2.46  105
 25  ω     39.00 144.00   1.00    4.67    --   70.00  77.00 -14.40  105
 26  ω     39.00 143.00   1.00    4.67    --   70.00  74.00 -44.51  104
 27  ω     39.00 144.00   1.00    4.67    --   70.00  77.00-116.63  105
 28  ω     39.00 144.00   1.00    4.67    --   70.00  77.00  46.42  105
 29  ω     44.00 146.00   1.00    4.67    --   74.00  73.00  33.88  102
 30  ω     51.00 155.00   1.00   18.67    --   82.00  75.00  75.17  104
 31  ω     52.00 154.00   1.00   18.67    --   82.00  72.00 -12.60  102
 32  ω     54.00 153.00   1.00   18.67    --   82.00  65.00 138.12   99
 33  ω     56.00 152.00   1.00   18.67    --   82.00  54.00 -60.55   96
 34  ω     56.00 158.00   1.00   18.67    --   86.00  72.00 -60.43  102
 35  ω     57.00 157.00   1.00   18.67    --   86.00  69.00 110.98  100
 36  ω     58.00 156.00   1.00   18.67    --   86.00  61.00  64.50   98
 37  ω     55.00 159.00   1.00   18.67    --   86.00  74.00 171.20  104
 38  ω     59.00 163.00   1.00   18.67    --   90.00  74.00-123.38  104
 39  ω     60.00 162.00   1.00   18.67    --   90.00  72.00 151.91  102
 40  ω     59.00 163.00   1.00   18.67    --   90.00  74.00-141.66  104
 41  ω     74.00 172.00   1.00   18.67    --  102.00  64.00 165.96   98
 42  ω     78.00 178.00   1.00   18.67    --  109.86  77.00-180.00  100
 43  ω     78.00 178.00   1.00   18.67    --  109.86  77.00   0.00  100
 44  ω     78.00 178.00   1.00   18.67    --  109.86  77.00  90.00  100
 45  ω     82.00 178.00   1.00   18.67    --  109.86  61.00   0.00   96
 46  ω     78.00 178.00   1.00   18.67    --  109.86  77.00-150.00  100
 47  ω     78.00 178.00   1.00   18.67    --  109.86  77.00 -30.00  100
 48  ω     82.00 178.00   1.00   18.67    --  109.86  61.00 120.00   96
 49  ω     38.00 122.00   1.00   18.67    --  109.86-125.00-180.00   84
 50  ω     78.00 178.00   1.00   18.67    --  109.86  77.00 -90.00  100
 51  ω     78.00 178.00   1.00   18.67    --  109.86  77.00  60.00  100
 52  ω     78.00 178.00   1.00   18.67    --  109.86  77.00 -60.00  100
 53  ω     39.00 134.00   1.00   18.67    --  109.86 -45.00-120.00   95
 54  ω     29.00 109.00   1.00   18.67    --  109.86 -94.00-180.00   80
 55  ω     29.00 109.00   1.00   18.67    --  109.86 -94.00 -30.00   80
 56  ω     29.00 109.00   1.00   18.67    --  109.86 -94.00  60.00   80
 57  ω     29.00 109.00   1.00   18.67    --  109.86 -94.00-120.00   80
 58  ω     78.00 178.00   1.00   18.67    --  109.86  77.00-120.00  100
 59  ω     78.00 178.00   1.00   18.67    --  109.86  77.00  30.00  100
 60  ω     13.00  45.00   1.00    4.67    --   46.00  82.00  45.01   32
 61  ω     18.00  46.00   1.00    4.67    --   50.00  81.00 126.58   28
 62  ω     18.00  46.00   1.00    4.67    --   50.00  81.00-118.44   28
 63  ω     35.00 139.00   1.00    4.67    --   66.00  75.00 -33.85  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0144998000
_diffrn_orient_matrix_UB_12      0.0368542000
_diffrn_orient_matrix_UB_13      -0.0083284000
_diffrn_orient_matrix_UB_21      0.1129066000
_diffrn_orient_matrix_UB_22      -0.0051071000
_diffrn_orient_matrix_UB_23      -0.0366070000
_diffrn_orient_matrix_UB_31      -0.0388936000
_diffrn_orient_matrix_UB_32      -0.0010887000
_diffrn_orient_matrix_UB_33      -0.1107988000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.971
_reflns_Friedel_fraction_full    1.003
_reflns_Friedel_fraction_max     1.002
_reflns_number_gt                26648
_reflns_number_total             27491
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.846
_refine_diff_density_min         -1.642
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 
;
 Flack x determined using 0 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.000
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1408
_refine_ls_number_reflns         27491
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0596P)²+13.7534P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0955
_refine_special_details          
;
 Refined as a 4-component twin.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Sn1 Sn -0.08410(6) 0.22154(2) 0.35794(6) 0.03859(17) Uani 1 1 d . . . . .
Sn2 Sn 0.40150(5) 0.14653(2) 0.14695(5) 0.02760(13) Uani 1 1 d . . . . .
Sn3 Sn -0.12655(5) 0.03497(2) 0.56070(5) 0.02223(12) Uani 1 1 d . . . . .
Si1 Si 0.05298(19) 0.10372(5) 0.28139(19) 0.0208(5) Uani 1 1 d . . . . .
F1 F 0.0788(4) 0.13036(12) 0.1965(4) 0.0260(11) Uani 1 1 d . . . . .
C1 C -0.0863(7) 0.0916(2) 0.2608(7) 0.0221(18) Uani 1 1 d . . . . .
C2 C -0.1090(7) 0.0601(2) 0.2287(7) 0.0239(18) Uani 1 1 d . . . . .
H2 H -0.0550 0.0451 0.2244 0.029 Uiso 1 1 calc R . . . .
C3 C -0.2094(7) 0.0506(2) 0.2030(8) 0.0265(19) Uani 1 1 d . . . . .
H3 H -0.2220 0.0295 0.1813 0.032 Uiso 1 1 calc R . . . .
C4 C -0.2918(8) 0.0727(2) 0.2097(9) 0.036(2) Uani 1 1 d . . . . .
H4 H -0.3598 0.0664 0.1946 0.043 Uiso 1 1 calc R . . . .
C5 C -0.2709(8) 0.1044(2) 0.2393(8) 0.031(2) Uani 1 1 d . . . . .
H5 H -0.3252 0.1192 0.2423 0.038 Uiso 1 1 calc R . . . .
C6 C -0.1702(8) 0.1141(2) 0.2643(7) 0.0256(19) Uani 1 1 d . . . . .
C7 C -0.1511(8) 0.1472(2) 0.2920(8) 0.029(2) Uani 1 1 d . . . . .
C8 C -0.1324(8) 0.1747(2) 0.3151(9) 0.032(2) Uani 1 1 d . . . . .
C9 C -0.1128(13) 0.2522(3) 0.2305(11) 0.059(4) Uani 1 1 d . . . . .
H9A H -0.0530 0.2521 0.1869 0.089 Uiso 1 1 calc GR . . . .
H9B H -0.1259 0.2738 0.2537 0.089 Uiso 1 1 calc GR . . . .
H9C H -0.1726 0.2444 0.1937 0.089 Uiso 1 1 calc GR . . . .
C10 C -0.1719(13) 0.2326(3) 0.4911(11) 0.058(4) Uani 1 1 d . . . . .
H10A H -0.2449 0.2335 0.4742 0.087 Uiso 1 1 calc GR . . . .
H10B H -0.1500 0.2531 0.5175 0.087 Uiso 1 1 calc GR . . . .
H10C H -0.1604 0.2161 0.5413 0.087 Uiso 1 1 calc GR . . . .
C11 C 0.0803(10) 0.2187(3) 0.3870(12) 0.056(4) Uani 1 1 d . . . . .
H11A H 0.0928 0.2046 0.4437 0.084 Uiso 1 1 calc GR . . . .
H11B H 0.1068 0.2398 0.4023 0.084 Uiso 1 1 calc GR . . . .
H11C H 0.1151 0.2103 0.3282 0.084 Uiso 1 1 calc GR . . . .
C12 C 0.0817(7) 0.1215(2) 0.4079(7) 0.0223(18) Uani 1 1 d . . . . .
C13 C 0.0079(8) 0.1216(2) 0.4863(8) 0.029(2) Uani 1 1 d . . . . .
H13 H -0.0572 0.1125 0.4741 0.035 Uiso 1 1 calc R . . . .
C14 C 0.0281(9) 0.1348(2) 0.5809(8) 0.030(2) Uani 1 1 d . . . . .
H14 H -0.0230 0.1347 0.6309 0.036 Uiso 1 1 calc R . . . .
C15 C 0.1253(8) 0.1482(2) 0.6003(8) 0.032(2) Uani 1 1 d . . . . .
H15 H 0.1396 0.1570 0.6638 0.038 Uiso 1 1 calc R . . . .
C16 C 0.2012(8) 0.1486(2) 0.5261(8) 0.029(2) Uani 1 1 d . . . . .
H16 H 0.2664 0.1575 0.5400 0.035 Uiso 1 1 calc R . . . .
C17 C 0.1800(7) 0.1356(2) 0.4292(8) 0.0241(19) Uani 1 1 d . . . . .
C18 C 0.2593(7) 0.1371(2) 0.3518(8) 0.0251(19) Uani 1 1 d . . . . .
C19 C 0.3210(8) 0.1394(2) 0.2836(8) 0.031(2) Uani 1 1 d . . . . .
C20 C 0.5255(9) 0.1794(3) 0.1798(11) 0.045(3) Uani 1 1 d . . . . .
H20A H 0.5013 0.1956 0.2261 0.067 Uiso 1 1 calc GR . . . .
H20B H 0.5483 0.1894 0.1181 0.067 Uiso 1 1 calc GR . . . .
H20C H 0.5827 0.1678 0.2100 0.067 Uiso 1 1 calc GR . . . .
C21 C 0.4623(8) 0.1010(2) 0.0973(8) 0.031(2) Uani 1 1 d . . . . .
H21A H 0.4549 0.0854 0.1505 0.047 Uiso 1 1 calc GR . . . .
H21B H 0.5348 0.1034 0.0807 0.047 Uiso 1 1 calc GR . . . .
H21C H 0.4244 0.0939 0.0383 0.047 Uiso 1 1 calc GR . . . .
C22 C 0.2841(9) 0.1658(3) 0.0483(9) 0.041(3) Uani 1 1 d . . . . .
H22A H 0.2322 0.1496 0.0351 0.061 Uiso 1 1 calc GR . . . .
H22B H 0.3155 0.1724 -0.0145 0.061 Uiso 1 1 calc GR . . . .
H22C H 0.2519 0.1842 0.0800 0.061 Uiso 1 1 calc GR . . . .
C23 C 0.1381(7) 0.0682(2) 0.2508(7) 0.0206(17) Uani 1 1 d . . . . .
C24 C 0.2040(7) 0.0696(2) 0.1664(7) 0.0250(19) Uani 1 1 d . . . . .
H24 H 0.2085 0.0888 0.1297 0.030 Uiso 1 1 calc R . . . .
C25 C 0.2631(7) 0.0431(2) 0.1360(7) 0.027(2) Uani 1 1 d . . . . .
H25 H 0.3062 0.0445 0.0794 0.032 Uiso 1 1 calc R . . . .
C26 C 0.2574(7) 0.0145(2) 0.1904(8) 0.028(2) Uani 1 1 d . . . . .
H26 H 0.2965 -0.0033 0.1703 0.034 Uiso 1 1 calc R . . . .
C27 C 0.1927(8) 0.0124(2) 0.2756(8) 0.030(2) Uani 1 1 d . . . . .
H27 H 0.1892 -0.0068 0.3123 0.036 Uiso 1 1 calc R . . . .
C28 C 0.1338(7) 0.0390(2) 0.3053(7) 0.0238(18) Uani 1 1 d . . . . .
C29 C 0.0639(7) 0.0358(2) 0.3902(7) 0.0248(18) Uani 1 1 d . . . . .
C30 C -0.0002(7) 0.0338(2) 0.4561(7) 0.0246(18) Uani 1 1 d . . . . .
C31 C -0.1749(8) -0.0144(2) 0.5785(8) 0.031(2) Uani 1 1 d . . . . .
H31A H -0.1542 -0.0266 0.5201 0.046 Uiso 1 1 calc GR . . . .
H31B H -0.2495 -0.0152 0.5853 0.046 Uiso 1 1 calc GR . . . .
H31C H -0.1427 -0.0233 0.6382 0.046 Uiso 1 1 calc GR . . . .
C32 C -0.2495(8) 0.0623(2) 0.4895(8) 0.031(2) Uani 1 1 d . . . . .
H32A H -0.2204 0.0809 0.4568 0.046 Uiso 1 1 calc GR . . . .
H32B H -0.2987 0.0691 0.5401 0.046 Uiso 1 1 calc GR . . . .
H32C H -0.2843 0.0491 0.4400 0.046 Uiso 1 1 calc GR . . . .
C33 C -0.0678(9) 0.0568(2) 0.6979(8) 0.034(2) Uani 1 1 d . . . . .
H33A H 0.0064 0.0596 0.6928 0.051 Uiso 1 1 calc GR . . . .
H33B H -0.0833 0.0432 0.7548 0.051 Uiso 1 1 calc GR . . . .
H33C H -0.1003 0.0775 0.7074 0.051 Uiso 1 1 calc GR . . . .
Sn4 Sn 0.53602(5) 0.33838(2) 0.57423(5) 0.03043(14) Uani 1 1 d . . . . .
Sn5 Sn 0.01345(5) 0.26994(2) 0.79926(6) 0.03224(15) Uani 1 1 d . . . . .
Sn6 Sn 0.01458(4) 0.45855(2) 0.98162(5) 0.02272(12) Uani 1 1 d . . . . .
Si2 Si 0.18814(19) 0.38671(5) 0.70331(19) 0.0208(5) Uani 1 1 d . . . . .
F2 F 0.2132(4) 0.35980(12) 0.6198(4) 0.0270(11) Uani 1 1 d . . . . .
C34 C 0.2153(7) 0.3696(2) 0.8317(7) 0.0230(18) Uani 1 1 d . . . . .
C35 C 0.1421(8) 0.3718(2) 0.9100(8) 0.027(2) Uani 1 1 d . . . . .
H35 H 0.0777 0.3813 0.8972 0.033 Uiso 1 1 calc R . . . .
C36 C 0.1636(8) 0.3600(2) 1.0060(8) 0.029(2) Uani 1 1 d . . . . .
H36 H 0.1134 0.3616 1.0567 0.035 Uiso 1 1 calc R . . . .
C37 C 0.2600(9) 0.3459(2) 1.0275(8) 0.031(2) Uani 1 1 d . . . . .
H37 H 0.2744 0.3382 1.0924 0.037 Uiso 1 1 calc R . . . .
C38 C 0.3347(8) 0.3433(2) 0.9510(7) 0.0268(19) Uani 1 1 d . . . . .
H38 H 0.3992 0.3339 0.9647 0.032 Uiso 1 1 calc R . . . .
C39 C 0.3122(7) 0.3550(2) 0.8544(7) 0.0222(18) Uani 1 1 d . . . . .
C40 C 0.3894(7) 0.3508(2) 0.7761(8) 0.0248(19) Uani 1 1 d . . . . .
C41 C 0.4526(7) 0.3474(2) 0.7089(7) 0.0269(19) Uani 1 1 d . . . . .
C42 C 0.6529(11) 0.3028(3) 0.6069(13) 0.058(4) Uani 1 1 d . . . . .
H42A H 0.6651 0.3020 0.6788 0.087 Uiso 1 1 calc GR . . . .
H42B H 0.7165 0.3085 0.5729 0.087 Uiso 1 1 calc GR . . . .
H42C H 0.6295 0.2821 0.5835 0.087 Uiso 1 1 calc GR . . . .
C43 C 0.6035(9) 0.3827(3) 0.5256(8) 0.035(2) Uani 1 1 d . . . . .
H43A H 0.5573 0.3932 0.4783 0.053 Uiso 1 1 calc GR . . . .
H43B H 0.6692 0.3785 0.4933 0.053 Uiso 1 1 calc GR . . . .
H43C H 0.6144 0.3966 0.5832 0.053 Uiso 1 1 calc GR . . . .
C44 C 0.4180(10) 0.3213(3) 0.4706(9) 0.046(3) Uani 1 1 d . . . . .
H44A H 0.3864 0.3021 0.4975 0.068 Uiso 1 1 calc GR . . . .
H44B H 0.4494 0.3165 0.4062 0.068 Uiso 1 1 calc GR . . . .
H44C H 0.3657 0.3377 0.4617 0.068 Uiso 1 1 calc GR . . . .
C45 C 0.0506(7) 0.3993(2) 0.6796(7) 0.0233(18) Uani 1 1 d . . . . .
C46 C 0.0287(7) 0.4306(2) 0.6446(7) 0.0232(18) Uani 1 1 d . . . . .
H46 H 0.0832 0.4454 0.6396 0.028 Uiso 1 1 calc R . . . .
C47 C -0.0713(8) 0.4404(2) 0.6172(8) 0.029(2) Uani 1 1 d . . . . .
H47 H -0.0828 0.4614 0.5944 0.035 Uiso 1 1 calc R . . . .
C48 C -0.1535(8) 0.4190(2) 0.6240(8) 0.030(2) Uani 1 1 d . . . . .
H48 H -0.2203 0.4253 0.6045 0.036 Uiso 1 1 calc R . . . .
C49 C -0.1361(8) 0.3881(2) 0.6598(8) 0.030(2) Uani 1 1 d . . . . .
H49 H -0.1921 0.3739 0.6656 0.036 Uiso 1 1 calc R . . . .
C50 C -0.0360(7) 0.3777(2) 0.6876(7) 0.0255(19) Uani 1 1 d . . . . .
C51 C -0.0201(7) 0.3451(2) 0.7213(8) 0.028(2) Uani 1 1 d . . . . .
C52 C -0.0081(8) 0.3178(2) 0.7475(8) 0.031(2) Uani 1 1 d . . . . .
C53 C 0.0993(13) 0.2460(3) 0.6798(12) 0.063(4) Uani 1 1 d . . . . .
H53A H 0.0521 0.2401 0.6261 0.095 Uiso 1 1 calc GR . . . .
H53B H 0.1323 0.2270 0.7064 0.095 Uiso 1 1 calc GR . . . .
H53C H 0.1515 0.2604 0.6537 0.095 Uiso 1 1 calc GR . . . .
C54 C -0.1415(9) 0.2518(3) 0.8142(14) 0.060(4) Uani 1 1 d . . . . .
H54A H -0.1727 0.2605 0.8743 0.090 Uiso 1 1 calc GR . . . .
H54B H -0.1395 0.2286 0.8190 0.090 Uiso 1 1 calc GR . . . .
H54C H -0.1820 0.2579 0.7559 0.090 Uiso 1 1 calc GR . . . .
C55 C 0.0969(11) 0.2733(3) 0.9373(10) 0.052(3) Uani 1 1 d . . . . .
H55A H 0.1492 0.2898 0.9318 0.078 Uiso 1 1 calc GR . . . .
H55B H 0.1299 0.2529 0.9517 0.078 Uiso 1 1 calc GR . . . .
H55C H 0.0497 0.2786 0.9912 0.078 Uiso 1 1 calc GR . . . .
C56 C 0.2767(7) 0.4212(2) 0.6720(7) 0.0233(18) Uani 1 1 d . . . . .
C57 C 0.3457(8) 0.4187(2) 0.5900(8) 0.027(2) Uani 1 1 d . . . . .
H57 H 0.3497 0.3994 0.5542 0.032 Uiso 1 1 calc R . . . .
C58 C 0.4075(8) 0.4443(2) 0.5612(8) 0.028(2) Uani 1 1 d . . . . .
H58 H 0.4524 0.4419 0.5064 0.033 Uiso 1 1 calc R . . . .
C59 C 0.4039(8) 0.4736(2) 0.6125(8) 0.032(2) Uani 1 1 d . . . . .
H59 H 0.4460 0.4907 0.5924 0.038 Uiso 1 1 calc R . . . .
C60 C 0.3361(7) 0.4770(2) 0.6949(7) 0.0251(19) Uani 1 1 d . . . . .
H60 H 0.3324 0.4965 0.7294 0.030 Uiso 1 1 calc R . . . .
C61 C 0.2739(7) 0.4510(2) 0.7256(7) 0.0228(18) Uani 1 1 d . . . . .
C62 C 0.2025(7) 0.4553(2) 0.8083(7) 0.0239(18) Uani 1 1 d . . . . .
C63 C 0.1386(7) 0.4584(2) 0.8749(7) 0.0263(19) Uani 1 1 d . . . . .
C64 C -0.0294(8) 0.5082(2) 0.9995(8) 0.030(2) Uani 1 1 d . . . . .
H64A H -0.0013 0.5163 1.0621 0.045 Uiso 1 1 calc GR . . . .
H64B H -0.1042 0.5098 1.0005 0.045 Uiso 1 1 calc GR . . . .
H64C H -0.0025 0.5206 0.9439 0.045 Uiso 1 1 calc GR . . . .
C65 C 0.0757(8) 0.4374(2) 1.1180(8) 0.029(2) Uani 1 1 d . . . . .
H65A H 0.1355 0.4244 1.1019 0.043 Uiso 1 1 calc GR . . . .
H65B H 0.0231 0.4241 1.1487 0.043 Uiso 1 1 calc GR . . . .
H65C H 0.0958 0.4542 1.1644 0.043 Uiso 1 1 calc GR . . . .
C66 C -0.1090(7) 0.4315(2) 0.9131(9) 0.033(2) Uani 1 1 d . . . . .
H66A H -0.1165 0.4378 0.8433 0.049 Uiso 1 1 calc GR . . . .
H66B H -0.1730 0.4357 0.9485 0.049 Uiso 1 1 calc GR . . . .
H66C H -0.0931 0.4089 0.9167 0.049 Uiso 1 1 calc GR . . . .
Sn7 Sn 0.90463(5) 0.15075(2) 0.92708(5) 0.02779(13) Uani 1 1 d . . . . .
Sn8 Sn 0.43931(6) 0.22037(2) 0.71637(7) 0.04217(18) Uani 1 1 d . . . . .
Sn9 Sn 0.37497(4) 0.03402(2) 0.51601(5) 0.02205(12) Uani 1 1 d . . . . .
Si3 Si 0.55233(18) 0.10531(5) 0.79522(19) 0.0198(5) Uani 1 1 d . . . . .
F3 F 0.5777(4) 0.13208(12) 0.8793(4) 0.0265(11) Uani 1 1 d . . . . .
C67 C 0.5808(7) 0.1224(2) 0.6673(7) 0.0220(18) Uani 1 1 d . . . . .
C68 C 0.5076(7) 0.1215(2) 0.5896(7) 0.0238(18) Uani 1 1 d . . . . .
H68 H 0.4431 0.1120 0.6017 0.029 Uiso 1 1 calc R . . . .
C69 C 0.5274(8) 0.1343(2) 0.4942(8) 0.030(2) Uani 1 1 d . . . . .
H69 H 0.4760 0.1337 0.4442 0.036 Uiso 1 1 calc R . . . .
C70 C 0.6241(8) 0.1481(2) 0.4733(9) 0.034(2) Uani 1 1 d . . . . .
H70 H 0.6381 0.1565 0.4092 0.041 Uiso 1 1 calc R . . . .
C71 C 0.6999(8) 0.1494(2) 0.5496(8) 0.028(2) Uani 1 1 d . . . . .
H71 H 0.7645 0.1587 0.5362 0.034 Uiso 1 1 calc R . . . .
C72 C 0.6795(7) 0.1368(2) 0.6464(7) 0.0231(18) Uani 1 1 d . . . . .
C73 C 0.7575(7) 0.1395(2) 0.7250(7) 0.0218(18) Uani 1 1 d . . . . .
C74 C 0.8205(7) 0.1428(2) 0.7919(8) 0.0275(19) Uani 1 1 d . . . . .
C75 C 0.7915(11) 0.1732(3) 1.0253(9) 0.051(3) Uani 1 1 d . . . . .
H75A H 0.7741 0.1942 0.9995 0.076 Uiso 1 1 calc GR . . . .
H75B H 0.8203 0.1753 1.0924 0.076 Uiso 1 1 calc GR . . . .
H75C H 0.7297 0.1601 1.0278 0.076 Uiso 1 1 calc GR . . . .
C76 C 1.0315(9) 0.1827(3) 0.8915(12) 0.049(3) Uani 1 1 d . . . . .
H76A H 1.0451 0.1818 0.8200 0.074 Uiso 1 1 calc GR . . . .
H76B H 1.0927 0.1761 0.9283 0.074 Uiso 1 1 calc GR . . . .
H76C H 1.0132 0.2043 0.9105 0.074 Uiso 1 1 calc GR . . . .
C77 C 0.9598(9) 0.1053(2) 0.9812(9) 0.033(2) Uani 1 1 d . . . . .
H77A H 0.9201 0.0990 1.0396 0.050 Uiso 1 1 calc GR . . . .
H77B H 1.0322 0.1071 0.9995 0.050 Uiso 1 1 calc GR . . . .
H77C H 0.9519 0.0893 0.9288 0.050 Uiso 1 1 calc GR . . . .
C78 C 0.4130(7) 0.0934(2) 0.8155(7) 0.0219(18) Uani 1 1 d . . . . .
C79 C 0.3896(7) 0.0620(2) 0.8489(8) 0.0264(19) Uani 1 1 d . . . . .
H79 H 0.4432 0.0469 0.8551 0.032 Uiso 1 1 calc R . . . .
C80 C 0.2880(8) 0.0529(2) 0.8731(8) 0.029(2) Uani 1 1 d . . . . .
H80 H 0.2746 0.0318 0.8937 0.035 Uiso 1 1 calc R . . . .
C81 C 0.2070(8) 0.0748(2) 0.8668(9) 0.033(2) Uani 1 1 d . . . . .
H81 H 0.1393 0.0686 0.8833 0.040 Uiso 1 1 calc R . . . .
C82 C 0.2278(8) 0.1064(2) 0.8352(8) 0.029(2) Uani 1 1 d . . . . .
H82 H 0.1736 0.1213 0.8306 0.035 Uiso 1 1 calc R . . . .
C83 C 0.3295(7) 0.1158(2) 0.8105(7) 0.0244(19) Uani 1 1 d . . . . .
C84 C 0.3496(7) 0.1486(2) 0.7805(8) 0.030(2) Uani 1 1 d . . . . .
C85 C 0.3713(8) 0.1758(2) 0.7569(9) 0.032(2) Uani 1 1 d . . . . .
C86 C 0.3702(11) 0.2577(3) 0.8064(13) 0.061(4) Uani 1 1 d . . . . .
H86A H 0.2962 0.2544 0.8100 0.092 Uiso 1 1 calc GR . . . .
H86B H 0.3841 0.2783 0.7760 0.092 Uiso 1 1 calc GR . . . .
H86C H 0.3994 0.2572 0.8736 0.092 Uiso 1 1 calc GR . . . .
C87 C 0.4048(17) 0.2259(4) 0.5607(15) 0.089(6) Uani 1 1 d . . . . .
H87A H 0.4321 0.2078 0.5238 0.134 Uiso 1 1 calc GR . . . .
H87B H 0.4361 0.2454 0.5361 0.134 Uiso 1 1 calc GR . . . .
H87C H 0.3305 0.2269 0.5514 0.134 Uiso 1 1 calc GR . . . .
C88 C 0.6006(9) 0.2160(3) 0.7515(18) 0.086(7) Uani 1 1 d . . . . .
H88A H 0.6120 0.1967 0.7904 0.129 Uiso 1 1 calc GR . . . .
H88B H 0.6227 0.2345 0.7903 0.129 Uiso 1 1 calc GR . . . .
H88C H 0.6400 0.2149 0.6897 0.129 Uiso 1 1 calc GR . . . .
C89 C 0.6380(7) 0.0704(2) 0.8280(7) 0.0227(18) Uani 1 1 d . . . . .
C90 C 0.7049(7) 0.0720(2) 0.9125(7) 0.0248(19) Uani 1 1 d . . . . .
H90 H 0.7088 0.0911 0.9495 0.030 Uiso 1 1 calc R . . . .
C91 C 0.7650(8) 0.0459(2) 0.9420(8) 0.029(2) Uani 1 1 d . . . . .
H91 H 0.8095 0.0479 0.9976 0.035 Uiso 1 1 calc R . . . .
C92 C 0.7604(8) 0.0169(2) 0.8905(8) 0.031(2) Uani 1 1 d . . . . .
H92 H 0.8001 -0.0006 0.9120 0.037 Uiso 1 1 calc R . . . .
C93 C 0.6948(8) 0.0143(2) 0.8050(8) 0.0275(19) Uani 1 1 d . . . . .
H93 H 0.6914 -0.0050 0.7690 0.033 Uiso 1 1 calc R . . . .
C94 C 0.6349(7) 0.0406(2) 0.7744(7) 0.0235(18) Uani 1 1 d . . . . .
C95 C 0.5643(7) 0.0371(2) 0.6889(8) 0.026(2) Uani 1 1 d . . . . .
C96 C 0.5013(6) 0.0346(2) 0.6217(7) 0.0214(17) Uani 1 1 d . . . . .
C97 C 0.3301(8) -0.0158(2) 0.4993(8) 0.030(2) Uani 1 1 d . . . . .
H97A H 0.3529 -0.0237 0.4345 0.045 Uiso 1 1 calc GR . . . .
H97B H 0.2555 -0.0176 0.5036 0.045 Uiso 1 1 calc GR . . . .
H97C H 0.3618 -0.0284 0.5523 0.045 Uiso 1 1 calc GR . . . .
C98 C 0.2516(8) 0.0612(2) 0.5867(9) 0.035(2) Uani 1 1 d . . . . .
H98A H 0.2026 0.0466 0.6172 0.052 Uiso 1 1 calc GR . . . .
H98B H 0.2166 0.0741 0.5364 0.052 Uiso 1 1 calc GR . . . .
H98C H 0.2806 0.0751 0.6380 0.052 Uiso 1 1 calc GR . . . .
C99 C 0.4326(9) 0.0546(2) 0.3784(7) 0.032(2) Uani 1 1 d . . . . .
H99A H 0.5009 0.0635 0.3902 0.047 Uiso 1 1 calc GR . . . .
H99B H 0.3863 0.0715 0.3562 0.047 Uiso 1 1 calc GR . . . .
H99C H 0.4366 0.0382 0.3271 0.047 Uiso 1 1 calc GR . . . .
Sn10 Sn 1.05017(5) 0.34030(2) 0.34382(5) 0.03021(14) Uani 1 1 d . . . . .
Sn11 Sn 0.52309(6) 0.27147(2) 0.15985(6) 0.03797(16) Uani 1 1 d . . . . .
Sn12 Sn 0.51501(4) 0.45857(2) -0.06058(4) 0.02185(12) Uani 1 1 d . . . . .
Si4 Si 0.69183(19) 0.38903(6) 0.22051(19) 0.0215(5) Uani 1 1 d . . . . .
F4 F 0.7169(4) 0.36248(12) 0.3048(4) 0.0272(11) Uani 1 1 d . . . . .
C100 C 0.7155(7) 0.37060(19) 0.0940(7) 0.0223(18) Uani 1 1 d . . . . .
C101 C 0.6409(8) 0.3722(2) 0.0156(8) 0.0262(19) Uani 1 1 d . . . . .
H101 H 0.5772 0.3823 0.0277 0.031 Uiso 1 1 calc R . . . .
C102 C 0.6605(8) 0.3590(2) -0.0800(8) 0.030(2) Uani 1 1 d . . . . .
H102 H 0.6096 0.3602 -0.1304 0.037 Uiso 1 1 calc R . . . .
C103 C 0.7547(8) 0.3443(2) -0.1003(8) 0.031(2) Uani 1 1 d . . . . .
H103 H 0.7675 0.3356 -0.1641 0.037 Uiso 1 1 calc R . . . .
C104 C 0.8302(8) 0.3425(2) -0.0244(8) 0.030(2) Uani 1 1 d . . . . .
H104 H 0.8937 0.3325 -0.0380 0.036 Uiso 1 1 calc R . . . .
C105 C 0.8122(7) 0.3553(2) 0.0714(7) 0.0236(18) Uani 1 1 d . . . . .
C106 C 0.8919(7) 0.3523(2) 0.1490(8) 0.025(2) Uani 1 1 d . . . . .
C107 C 0.9561(7) 0.3487(2) 0.2138(8) 0.028(2) Uani 1 1 d . . . . .
C108 C 0.9464(12) 0.3197(3) 0.4519(10) 0.057(4) Uani 1 1 d . . . . .
H10D H 0.9013 0.3363 0.4781 0.086 Uiso 1 1 calc GR . . . .
H10E H 0.9859 0.3104 0.5066 0.086 Uiso 1 1 calc GR . . . .
H10F H 0.9051 0.3033 0.4198 0.086 Uiso 1 1 calc GR . . . .
C109 C 1.1709(10) 0.3070(3) 0.2991(11) 0.048(3) Uani 1 1 d . . . . .
H10G H 1.1469 0.2943 0.2426 0.072 Uiso 1 1 calc GR . . . .
H10H H 1.1873 0.2929 0.3550 0.072 Uiso 1 1 calc GR . . . .
H10I H 1.2321 0.3188 0.2799 0.072 Uiso 1 1 calc GR . . . .
C110 C 1.1122(8) 0.3855(2) 0.3938(8) 0.032(2) Uani 1 1 d . . . . .
H11D H 1.1240 0.3992 0.3362 0.048 Uiso 1 1 calc GR . . . .
H11E H 1.1771 0.3819 0.4289 0.048 Uiso 1 1 calc GR . . . .
H11F H 1.0635 0.3957 0.4388 0.048 Uiso 1 1 calc GR . . . .
C111 C 0.5535(7) 0.4027(2) 0.2433(7) 0.0207(17) Uani 1 1 d . . . . .
C112 C 0.5353(7) 0.4343(2) 0.2752(7) 0.0230(18) Uani 1 1 d . . . . .
H112 H 0.5908 0.4488 0.2778 0.028 Uiso 1 1 calc R . . . .
C113 C 0.4364(8) 0.4447(2) 0.3031(8) 0.027(2) Uani 1 1 d . . . . .
H113 H 0.4264 0.4658 0.3260 0.032 Uiso 1 1 calc R . . . .
C114 C 0.3525(7) 0.4235(2) 0.2963(8) 0.028(2) Uani 1 1 d . . . . .
H114 H 0.2860 0.4304 0.3143 0.034 Uiso 1 1 calc R . . . .
C115 C 0.3676(8) 0.3925(2) 0.2635(8) 0.029(2) Uani 1 1 d . . . . .
H115 H 0.3109 0.3785 0.2586 0.035 Uiso 1 1 calc R . . . .
C116 C 0.4678(8) 0.3816(2) 0.2370(7) 0.0250(19) Uani 1 1 d . . . . .
C117 C 0.4826(7) 0.3485(2) 0.2078(8) 0.028(2) Uani 1 1 d . . . . .
C118 C 0.4953(9) 0.3208(2) 0.1839(9) 0.034(2) Uani 1 1 d . . . . .
C119 C 0.5913(12) 0.2558(3) 0.2980(12) 0.059(4) Uani 1 1 d . . . . .
H11G H 0.6365 0.2724 0.3240 0.089 Uiso 1 1 calc GR . . . .
H11H H 0.6311 0.2365 0.2863 0.089 Uiso 1 1 calc GR . . . .
H11I H 0.5374 0.2514 0.3465 0.089 Uiso 1 1 calc GR . . . .
C120 C 0.3725(11) 0.2517(3) 0.1281(13) 0.059(4) Uani 1 1 d . . . . .
H12A H 0.3335 0.2500 0.1900 0.089 Uiso 1 1 calc GR . . . .
H12B H 0.3802 0.2307 0.0985 0.089 Uiso 1 1 calc GR . . . .
H12C H 0.3360 0.2656 0.0815 0.089 Uiso 1 1 calc GR . . . .
C121 C 0.6276(13) 0.2681(4) 0.0358(12) 0.069(4) Uani 1 1 d . . . . .
H12D H 0.5924 0.2745 -0.0254 0.104 Uiso 1 1 calc GR . . . .
H12E H 0.6515 0.2462 0.0293 0.104 Uiso 1 1 calc GR . . . .
H12F H 0.6863 0.2821 0.0475 0.104 Uiso 1 1 calc GR . . . .
C122 C 0.7812(7) 0.4238(2) 0.2490(7) 0.0202(17) Uani 1 1 d . . . . .
C123 C 0.8509(8) 0.4214(2) 0.3320(8) 0.028(2) Uani 1 1 d . . . . .
H123 H 0.8541 0.4023 0.3693 0.034 Uiso 1 1 calc R . . . .
C124 C 0.9147(8) 0.4472(2) 0.3584(8) 0.030(2) Uani 1 1 d . . . . .
H124 H 0.9623 0.4449 0.4115 0.036 Uiso 1 1 calc R . . . .
C125 C 0.9082(7) 0.4760(2) 0.3069(8) 0.028(2) Uani 1 1 d . . . . .
H125 H 0.9485 0.4935 0.3275 0.033 Uiso 1 1 calc R . . . .
C126 C 0.8415(8) 0.4790(2) 0.2241(8) 0.027(2) Uani 1 1 d . . . . .
H126 H 0.8388 0.4984 0.1886 0.032 Uiso 1 1 calc R . . . .
C127 C 0.7775(7) 0.4529(2) 0.1930(7) 0.0230(18) Uani 1 1 d . . . . .
C128 C 0.7049(7) 0.4566(2) 0.1107(6) 0.0211(17) Uani 1 1 d . . . . .
C129 C 0.6415(7) 0.4590(2) 0.0458(8) 0.027(2) Uani 1 1 d . . . . .
C130 C 0.4698(8) 0.5081(2) -0.0798(8) 0.030(2) Uani 1 1 d . . . . .
H13A H 0.4911 0.5204 -0.0213 0.045 Uiso 1 1 calc GR . . . .
H13B H 0.3953 0.5094 -0.0874 0.045 Uiso 1 1 calc GR . . . .
H13C H 0.5027 0.5168 -0.1393 0.045 Uiso 1 1 calc GR . . . .
C131 C 0.3908(7) 0.4320(2) 0.0088(8) 0.029(2) Uani 1 1 d . . . . .
H13D H 0.4063 0.4093 0.0062 0.044 Uiso 1 1 calc GR . . . .
H13E H 0.3268 0.4362 -0.0269 0.044 Uiso 1 1 calc GR . . . .
H13F H 0.3838 0.4386 0.0783 0.044 Uiso 1 1 calc GR . . . .
C132 C 0.5732(9) 0.4366(2) -0.1971(8) 0.033(2) Uani 1 1 d . . . . .
H13G H 0.5908 0.4531 -0.2453 0.050 Uiso 1 1 calc GR . . . .
H13H H 0.5205 0.4227 -0.2255 0.050 Uiso 1 1 calc GR . . . .
H13I H 0.6343 0.4241 -0.1815 0.050 Uiso 1 1 calc GR . . . .


_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
Sn1 C8 2.112(10) . ?
Sn1 C9 2.135(13) . ?
Sn1 C10 2.136(13) . ?
Sn1 C11 2.142(12) . ?
Sn2 C19 2.099(11) . ?
Sn2 C20 2.134(11) . ?
Sn2 C21 2.141(9) . ?
Sn2 C22 2.138(11) . ?
Sn3 C30 2.129(9) . ?
Sn3 C31 2.147(9) . ?
Sn3 C32 2.151(10) . ?
Sn3 C33 2.155(11) . ?
Si1 F1 1.605(6) . ?
Si1 C1 1.872(10) . ?
Si1 C12 1.858(10) . ?
Si1 C23 1.874(9) . ?
C1 C2 1.400(12) . ?
C1 C6 1.422(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.401(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(14) . ?
C6 C7 1.437(13) . ?
C7 C8 1.202(14) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.402(13) . ?
C12 C17 1.413(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(15) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.411(14) . ?
C17 C18 1.443(14) . ?
C18 C19 1.202(15) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.399(13) . ?
C23 C28 1.409(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.395(13) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.399(14) . ?
C27 H27 0.9300 . ?
C27 C28 1.393(13) . ?
C28 C29 1.441(13) . ?
C29 C30 1.200(13) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
Sn4 C41 2.107(9) . ?
Sn4 C42 2.141(12) . ?
Sn4 C43 2.129(11) . ?
Sn4 C44 2.152(12) . ?
Sn5 C52 2.112(10) . ?
Sn5 C53 2.163(13) . ?
Sn5 C54 2.132(11) . ?
Sn5 C55 2.110(13) . ?
Sn6 C63 2.125(10) . ?
Sn6 C64 2.142(9) . ?
Sn6 C65 2.144(10) . ?
Sn6 C66 2.136(10) . ?
Si2 F2 1.599(5) . ?
Si2 C34 1.865(10) . ?
Si2 C45 1.863(10) . ?
Si2 C56 1.870(9) . ?
C34 C35 1.399(13) . ?
C34 C39 1.412(13) . ?
C35 H35 0.9300 . ?
C35 C36 1.381(15) . ?
C36 H36 0.9300 . ?
C36 C37 1.394(15) . ?
C37 H37 0.9300 . ?
C37 C38 1.396(14) . ?
C38 H38 0.9300 . ?
C38 C39 1.389(13) . ?
C39 C40 1.442(13) . ?
C40 C41 1.210(14) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.402(12) . ?
C45 C50 1.429(13) . ?
C46 H46 0.9300 . ?
C46 C47 1.389(14) . ?
C47 H47 0.9300 . ?
C47 C48 1.379(15) . ?
C48 H48 0.9300 . ?
C48 C49 1.381(14) . ?
C49 H49 0.9300 . ?
C49 C50 1.400(14) . ?
C50 C51 1.435(13) . ?
C51 C52 1.192(14) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.402(13) . ?
C56 C61 1.422(12) . ?
C57 H57 0.9300 . ?
C57 C58 1.373(14) . ?
C58 H58 0.9300 . ?
C58 C59 1.390(14) . ?
C59 H59 0.9300 . ?
C59 C60 1.400(14) . ?
C60 H60 0.9300 . ?
C60 C61 1.398(13) . ?
C61 C62 1.435(12) . ?
C62 C63 1.209(13) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
Sn7 C74 2.104(10) . ?
Sn7 C75 2.156(11) . ?
Sn7 C76 2.147(11) . ?
Sn7 C77 2.131(10) . ?
Sn8 C85 2.111(10) . ?
Sn8 C86 2.141(12) . ?
Sn8 C87 2.11(2) . ?
Sn8 C88 2.123(12) . ?
Sn9 C96 2.131(9) . ?
Sn9 C97 2.152(9) . ?
Sn9 C98 2.155(10) . ?
Sn9 C99 2.137(9) . ?
Si3 F3 1.599(6) . ?
Si3 C67 1.864(9) . ?
Si3 C78 1.871(9) . ?
Si3 C89 1.864(9) . ?
C67 C68 1.386(13) . ?
C67 C72 1.425(12) . ?
C68 H68 0.9300 . ?
C68 C69 1.388(14) . ?
C69 H69 0.9300 . ?
C69 C70 1.393(14) . ?
C70 H70 0.9300 . ?
C70 C71 1.395(15) . ?
C71 H71 0.9300 . ?
C71 C72 1.404(13) . ?
C72 C73 1.441(14) . ?
C73 C74 1.200(14) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 C79 1.404(12) . ?
C78 C83 1.417(13) . ?
C79 H79 0.9300 . ?
C79 C80 1.393(13) . ?
C80 H80 0.9300 . ?
C80 C81 1.381(15) . ?
C81 H81 0.9300 . ?
C81 C82 1.397(14) . ?
C82 H82 0.9300 . ?
C82 C83 1.400(13) . ?
C83 C84 1.438(13) . ?
C84 C85 1.199(14) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 C90 1.404(13) . ?
C89 C94 1.420(12) . ?
C90 H90 0.9300 . ?
C90 C91 1.382(13) . ?
C91 H91 0.9300 . ?
C91 C92 1.379(14) . ?
C92 H92 0.9300 . ?
C92 C93 1.407(14) . ?
C93 H93 0.9300 . ?
C93 C94 1.391(13) . ?
C94 C95 1.449(14) . ?
C95 C96 1.200(14) . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
Sn10 C107 2.119(11) . ?
Sn10 C108 2.129(11) . ?
Sn10 C109 2.155(12) . ?
Sn10 C110 2.135(10) . ?
Sn11 C118 2.094(9) . ?
Sn11 C119 2.118(15) . ?
Sn11 C120 2.135(13) . ?
Sn11 C121 2.120(15) . ?
Sn12 C129 2.137(10) . ?
Sn12 C130 2.147(9) . ?
Sn12 C131 2.141(8) . ?
Sn12 C132 2.151(11) . ?
Si4 F4 1.594(6) . ?
Si4 C100 1.858(10) . ?
Si4 C111 1.885(9) . ?
Si4 C122 1.875(10) . ?
C100 C101 1.405(14) . ?
C100 C105 1.423(12) . ?
C101 H101 0.9300 . ?
C101 C102 1.396(14) . ?
C102 H102 0.9300 . ?
C102 C103 1.379(15) . ?
C103 H103 0.9300 . ?
C103 C104 1.390(15) . ?
C104 H104 0.9300 . ?
C104 C105 1.389(13) . ?
C105 C106 1.447(14) . ?
C106 C107 1.192(15) . ?
C108 H10D 0.9600 . ?
C108 H10E 0.9600 . ?
C108 H10F 0.9600 . ?
C109 H10G 0.9600 . ?
C109 H10H 0.9600 . ?
C109 H10I 0.9600 . ?
C110 H11D 0.9600 . ?
C110 H11E 0.9600 . ?
C110 H11F 0.9600 . ?
C111 C112 1.393(12) . ?
C111 C116 1.405(13) . ?
C112 H112 0.9300 . ?
C112 C113 1.389(13) . ?
C113 H113 0.9300 . ?
C113 C114 1.391(13) . ?
C114 H114 0.9300 . ?
C114 C115 1.369(13) . ?
C115 H115 0.9300 . ?
C115 C116 1.405(13) . ?
C116 C117 1.434(12) . ?
C117 C118 1.202(14) . ?
C119 H11G 0.9600 . ?
C119 H11H 0.9600 . ?
C119 H11I 0.9600 . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
C121 H12D 0.9600 . ?
C121 H12E 0.9600 . ?
C121 H12F 0.9600 . ?
C122 C123 1.412(14) . ?
C122 C127 1.414(12) . ?
C123 H123 0.9300 . ?
C123 C124 1.387(14) . ?
C124 H124 0.9300 . ?
C124 C125 1.376(14) . ?
C125 H125 0.9300 . ?
C125 C126 1.388(14) . ?
C126 H126 0.9300 . ?
C126 C127 1.415(13) . ?
C127 C128 1.434(13) . ?
C128 C129 1.181(13) . ?
C130 H13A 0.9600 . ?
C130 H13B 0.9600 . ?
C130 H13C 0.9600 . ?
C131 H13D 0.9600 . ?
C131 H13E 0.9600 . ?
C131 H13F 0.9600 . ?
C132 H13G 0.9600 . ?
C132 H13H 0.9600 . ?
C132 H13I 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 Sn1 C9 106.6(5) . . ?
C8 Sn1 C10 105.2(5) . . ?
C8 Sn1 C11 106.5(5) . . ?
C9 Sn1 C10 115.4(6) . . ?
C9 Sn1 C11 109.9(6) . . ?
C10 Sn1 C11 112.7(7) . . ?
C19 Sn2 C20 106.4(5) . . ?
C19 Sn2 C21 108.6(4) . . ?
C19 Sn2 C22 103.1(4) . . ?
C20 Sn2 C21 110.5(4) . . ?
C20 Sn2 C22 114.0(5) . . ?
C22 Sn2 C21 113.5(5) . . ?
C30 Sn3 C31 105.7(4) . . ?
C30 Sn3 C32 106.7(4) . . ?
C30 Sn3 C33 106.8(4) . . ?
C31 Sn3 C32 109.7(4) . . ?
C31 Sn3 C33 114.1(4) . . ?
C32 Sn3 C33 113.4(4) . . ?
F1 Si1 C1 106.4(3) . . ?
F1 Si1 C12 108.2(3) . . ?
F1 Si1 C23 105.5(3) . . ?
C1 Si1 C23 108.3(4) . . ?
C12 Si1 C1 114.9(4) . . ?
C12 Si1 C23 113.0(4) . . ?
C2 C1 Si1 119.3(7) . . ?
C2 C1 C6 117.6(9) . . ?
C6 C1 Si1 122.6(7) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.0(9) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(9) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.3(10) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.1(9) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C7 120.2(9) . . ?
C5 C6 C1 120.2(8) . . ?
C5 C6 C7 119.5(9) . . ?
C8 C7 C6 178.3(11) . . ?
C7 C8 Sn1 174.4(9) . . ?
Sn1 C9 H9A 109.5 . . ?
Sn1 C9 H9B 109.5 . . ?
Sn1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Sn1 C10 H10A 109.5 . . ?
Sn1 C10 H10B 109.5 . . ?
Sn1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Sn1 C11 H11A 109.5 . . ?
Sn1 C11 H11B 109.5 . . ?
Sn1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 Si1 122.0(7) . . ?
C13 C12 C17 117.1(9) . . ?
C17 C12 Si1 120.9(7) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 C12 122.7(9) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(9) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(9) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.1(9) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C18 120.4(9) . . ?
C16 C17 C12 120.3(9) . . ?
C16 C17 C18 119.3(8) . . ?
C19 C18 C17 175.8(11) . . ?
C18 C19 Sn2 168.0(9) . . ?
Sn2 C20 H20A 109.5 . . ?
Sn2 C20 H20B 109.5 . . ?
Sn2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Sn2 C21 H21A 109.5 . . ?
Sn2 C21 H21B 109.5 . . ?
Sn2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Sn2 C22 H22A 109.5 . . ?
Sn2 C22 H22B 109.5 . . ?
Sn2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Si1 119.5(7) . . ?
C24 C23 C28 117.7(8) . . ?
C28 C23 Si1 122.7(7) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.7(9) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(8) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(9) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(9) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C29 119.9(8) . . ?
C27 C28 C23 120.9(9) . . ?
C27 C28 C29 119.0(8) . . ?
C30 C29 C28 175.1(10) . . ?
C29 C30 Sn3 171.9(8) . . ?
Sn3 C31 H31A 109.5 . . ?
Sn3 C31 H31B 109.5 . . ?
Sn3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Sn3 C32 H32A 109.5 . . ?
Sn3 C32 H32B 109.5 . . ?
Sn3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Sn3 C33 H33A 109.5 . . ?
Sn3 C33 H33B 109.5 . . ?
Sn3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C41 Sn4 C42 108.0(5) . . ?
C41 Sn4 C43 108.0(4) . . ?
C41 Sn4 C44 103.6(4) . . ?
C42 Sn4 C44 113.0(6) . . ?
C43 Sn4 C42 111.6(5) . . ?
C43 Sn4 C44 112.2(5) . . ?
C52 Sn5 C53 105.1(5) . . ?
C52 Sn5 C54 103.9(5) . . ?
C54 Sn5 C53 112.4(6) . . ?
C55 Sn5 C52 106.4(4) . . ?
C55 Sn5 C53 113.6(6) . . ?
C55 Sn5 C54 114.4(6) . . ?
C63 Sn6 C64 105.8(4) . . ?
C63 Sn6 C65 106.4(4) . . ?
C63 Sn6 C66 105.9(4) . . ?
C64 Sn6 C65 113.3(4) . . ?
C66 Sn6 C64 110.7(4) . . ?
C66 Sn6 C65 114.1(4) . . ?
F2 Si2 C34 108.8(3) . . ?
F2 Si2 C45 105.8(4) . . ?
F2 Si2 C56 104.9(4) . . ?
C34 Si2 C56 112.2(4) . . ?
C45 Si2 C34 115.6(4) . . ?
C45 Si2 C56 108.9(4) . . ?
C35 C34 Si2 121.4(7) . . ?
C35 C34 C39 117.5(9) . . ?
C39 C34 Si2 121.0(7) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.4(9) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(9) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.6(9) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.6(9) . . ?
C39 C38 H38 120.2 . . ?
C34 C39 C40 120.3(8) . . ?
C38 C39 C34 121.4(8) . . ?
C38 C39 C40 118.3(8) . . ?
C41 C40 C39 178.7(11) . . ?
C40 C41 Sn4 168.3(9) . . ?
Sn4 C42 H42A 109.5 . . ?
Sn4 C42 H42B 109.5 . . ?
Sn4 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Sn4 C43 H43A 109.5 . . ?
Sn4 C43 H43B 109.5 . . ?
Sn4 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Sn4 C44 H44A 109.5 . . ?
Sn4 C44 H44B 109.5 . . ?
Sn4 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 Si2 120.1(7) . . ?
C46 C45 C50 116.6(8) . . ?
C50 C45 Si2 123.1(7) . . ?
C45 C46 H46 118.8 . . ?
C47 C46 C45 122.5(9) . . ?
C47 C46 H46 118.8 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0(9) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.6(9) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 119.3 . . ?
C48 C49 C50 121.3(9) . . ?
C50 C49 H49 119.3 . . ?
C45 C50 C51 120.1(8) . . ?
C49 C50 C45 120.0(8) . . ?
C49 C50 C51 119.9(9) . . ?
C52 C51 C50 178.5(11) . . ?
C51 C52 Sn5 178.0(9) . . ?
Sn5 C53 H53A 109.5 . . ?
Sn5 C53 H53B 109.5 . . ?
Sn5 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Sn5 C54 H54A 109.5 . . ?
Sn5 C54 H54B 109.5 . . ?
Sn5 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Sn5 C55 H55A 109.5 . . ?
Sn5 C55 H55B 109.5 . . ?
Sn5 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 Si2 119.9(7) . . ?
C57 C56 C61 117.6(8) . . ?
C61 C56 Si2 122.4(7) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 C56 121.5(9) . . ?
C58 C57 H57 119.3 . . ?
C57 C58 H58 119.4 . . ?
C57 C58 C59 121.1(9) . . ?
C59 C58 H58 119.4 . . ?
C58 C59 H59 120.4 . . ?
C58 C59 C60 119.1(9) . . ?
C60 C59 H59 120.4 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.2(9) . . ?
C61 C60 H60 119.9 . . ?
C56 C61 C62 120.2(8) . . ?
C60 C61 C56 120.5(8) . . ?
C60 C61 C62 119.3(8) . . ?
C63 C62 C61 176.9(11) . . ?
C62 C63 Sn6 171.9(8) . . ?
Sn6 C64 H64A 109.5 . . ?
Sn6 C64 H64B 109.5 . . ?
Sn6 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Sn6 C65 H65A 109.5 . . ?
Sn6 C65 H65B 109.5 . . ?
Sn6 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Sn6 C66 H66A 109.5 . . ?
Sn6 C66 H66B 109.5 . . ?
Sn6 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C74 Sn7 C75 103.4(5) . . ?
C74 Sn7 C76 107.3(5) . . ?
C74 Sn7 C77 108.2(4) . . ?
C76 Sn7 C75 112.1(6) . . ?
C77 Sn7 C75 113.7(5) . . ?
C77 Sn7 C76 111.5(4) . . ?
C85 Sn8 C86 108.6(5) . . ?
C85 Sn8 C88 105.8(5) . . ?
C87 Sn8 C85 104.8(6) . . ?
C87 Sn8 C86 112.0(7) . . ?
C87 Sn8 C88 114.9(9) . . ?
C88 Sn8 C86 110.1(7) . . ?
C96 Sn9 C97 106.2(4) . . ?
C96 Sn9 C98 105.6(4) . . ?
C96 Sn9 C99 106.6(4) . . ?
C97 Sn9 C98 110.4(4) . . ?
C99 Sn9 C97 112.9(4) . . ?
C99 Sn9 C98 114.4(4) . . ?
F3 Si3 C67 108.8(3) . . ?
F3 Si3 C78 106.0(4) . . ?
F3 Si3 C89 105.0(4) . . ?
C67 Si3 C78 114.7(4) . . ?
C67 Si3 C89 112.7(4) . . ?
C89 Si3 C78 108.8(4) . . ?
C68 C67 Si3 121.6(7) . . ?
C68 C67 C72 117.8(8) . . ?
C72 C67 Si3 120.6(7) . . ?
C67 C68 H68 118.9 . . ?
C67 C68 C69 122.2(9) . . ?
C69 C68 H68 118.9 . . ?
C68 C69 H69 119.9 . . ?
C68 C69 C70 120.1(10) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 120.3 . . ?
C69 C70 C71 119.3(10) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 H71 119.7 . . ?
C70 C71 C72 120.6(9) . . ?
C72 C71 H71 119.7 . . ?
C67 C72 C73 120.6(8) . . ?
C71 C72 C67 119.9(9) . . ?
C71 C72 C73 119.5(8) . . ?
C74 C73 C72 177.6(10) . . ?
C73 C74 Sn7 168.5(8) . . ?
Sn7 C75 H75A 109.5 . . ?
Sn7 C75 H75B 109.5 . . ?
Sn7 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Sn7 C76 H76A 109.5 . . ?
Sn7 C76 H76B 109.5 . . ?
Sn7 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Sn7 C77 H77A 109.5 . . ?
Sn7 C77 H77B 109.5 . . ?
Sn7 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 Si3 119.6(7) . . ?
C79 C78 C83 117.3(8) . . ?
C83 C78 Si3 122.7(6) . . ?
C78 C79 H79 119.3 . . ?
C80 C79 C78 121.5(9) . . ?
C80 C79 H79 119.3 . . ?
C79 C80 H80 119.6 . . ?
C81 C80 C79 120.7(9) . . ?
C81 C80 H80 119.6 . . ?
C80 C81 H81 120.4 . . ?
C80 C81 C82 119.3(9) . . ?
C82 C81 H81 120.4 . . ?
C81 C82 H82 119.7 . . ?
C81 C82 C83 120.5(9) . . ?
C83 C82 H82 119.7 . . ?
C78 C83 C84 119.7(8) . . ?
C82 C83 C78 120.7(8) . . ?
C82 C83 C84 119.6(9) . . ?
C85 C84 C83 176.8(11) . . ?
C84 C85 Sn8 169.0(9) . . ?
Sn8 C86 H86A 109.5 . . ?
Sn8 C86 H86B 109.5 . . ?
Sn8 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Sn8 C87 H87A 109.5 . . ?
Sn8 C87 H87B 109.5 . . ?
Sn8 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Sn8 C88 H88A 109.5 . . ?
Sn8 C88 H88B 109.5 . . ?
Sn8 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 Si3 120.2(7) . . ?
C90 C89 C94 116.9(8) . . ?
C94 C89 Si3 122.9(7) . . ?
C89 C90 H90 119.2 . . ?
C91 C90 C89 121.5(9) . . ?
C91 C90 H90 119.2 . . ?
C90 C91 H91 119.4 . . ?
C92 C91 C90 121.3(9) . . ?
C92 C91 H91 119.4 . . ?
C91 C92 H92 120.5 . . ?
C91 C92 C93 119.0(9) . . ?
C93 C92 H92 120.5 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 C92 119.9(9) . . ?
C94 C93 H93 120.0 . . ?
C89 C94 C95 119.4(8) . . ?
C93 C94 C89 121.4(9) . . ?
C93 C94 C95 119.2(8) . . ?
C96 C95 C94 176.2(10) . . ?
C95 C96 Sn9 171.9(8) . . ?
Sn9 C97 H97A 109.5 . . ?
Sn9 C97 H97B 109.5 . . ?
Sn9 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
Sn9 C98 H98A 109.5 . . ?
Sn9 C98 H98B 109.5 . . ?
Sn9 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
Sn9 C99 H99A 109.5 . . ?
Sn9 C99 H99B 109.5 . . ?
Sn9 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C107 Sn10 C108 104.6(5) . . ?
C107 Sn10 C109 106.9(5) . . ?
C107 Sn10 C110 108.3(4) . . ?
C108 Sn10 C109 112.2(6) . . ?
C108 Sn10 C110 112.1(5) . . ?
C110 Sn10 C109 112.2(5) . . ?
C118 Sn11 C119 103.7(5) . . ?
C118 Sn11 C120 104.4(5) . . ?
C118 Sn11 C121 106.8(5) . . ?
C119 Sn11 C120 114.9(6) . . ?
C119 Sn11 C121 112.5(6) . . ?
C121 Sn11 C120 113.4(7) . . ?
C129 Sn12 C130 105.8(4) . . ?
C129 Sn12 C131 106.7(4) . . ?
C129 Sn12 C132 106.7(4) . . ?
C130 Sn12 C132 113.6(4) . . ?
C131 Sn12 C130 109.9(4) . . ?
C131 Sn12 C132 113.6(4) . . ?
F4 Si4 C100 108.0(3) . . ?
F4 Si4 C111 106.4(4) . . ?
F4 Si4 C122 105.5(4) . . ?
C100 Si4 C111 115.0(4) . . ?
C100 Si4 C122 113.1(4) . . ?
C122 Si4 C111 108.2(4) . . ?
C101 C100 Si4 121.8(7) . . ?
C101 C100 C105 117.2(9) . . ?
C105 C100 Si4 121.0(7) . . ?
C100 C101 H101 119.3 . . ?
C102 C101 C100 121.4(9) . . ?
C102 C101 H101 119.3 . . ?
C101 C102 H102 119.7 . . ?
C103 C102 C101 120.5(9) . . ?
C103 C102 H102 119.7 . . ?
C102 C103 H103 120.3 . . ?
C102 C103 C104 119.4(9) . . ?
C104 C103 H103 120.3 . . ?
C103 C104 H104 119.5 . . ?
C105 C104 C103 121.0(9) . . ?
C105 C104 H104 119.5 . . ?
C100 C105 C106 120.2(8) . . ?
C104 C105 C100 120.5(9) . . ?
C104 C105 C106 119.2(8) . . ?
C107 C106 C105 177.7(10) . . ?
C106 C107 Sn10 171.0(9) . . ?
Sn10 C108 H10D 109.5 . . ?
Sn10 C108 H10E 109.5 . . ?
Sn10 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
Sn10 C109 H10G 109.5 . . ?
Sn10 C109 H10H 109.5 . . ?
Sn10 C109 H10I 109.5 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
Sn10 C110 H11D 109.5 . . ?
Sn10 C110 H11E 109.5 . . ?
Sn10 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C112 C111 Si4 119.2(7) . . ?
C112 C111 C116 118.0(8) . . ?
C116 C111 Si4 122.6(6) . . ?
C111 C112 H112 119.1 . . ?
C113 C112 C111 121.7(8) . . ?
C113 C112 H112 119.1 . . ?
C112 C113 H113 120.3 . . ?
C112 C113 C114 119.4(8) . . ?
C114 C113 H113 120.3 . . ?
C113 C114 H114 119.9 . . ?
C115 C114 C113 120.3(9) . . ?
C115 C114 H114 119.9 . . ?
C114 C115 H115 119.7 . . ?
C114 C115 C116 120.6(9) . . ?
C116 C115 H115 119.7 . . ?
C111 C116 C115 120.0(8) . . ?
C111 C116 C117 120.3(8) . . ?
C115 C116 C117 119.6(8) . . ?
C118 C117 C116 179.6(13) . . ?
C117 C118 Sn11 173.3(10) . . ?
Sn11 C119 H11G 109.5 . . ?
Sn11 C119 H11H 109.5 . . ?
Sn11 C119 H11I 109.5 . . ?
H11G C119 H11H 109.5 . . ?
H11G C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
Sn11 C120 H12A 109.5 . . ?
Sn11 C120 H12B 109.5 . . ?
Sn11 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
Sn11 C121 H12D 109.5 . . ?
Sn11 C121 H12E 109.5 . . ?
Sn11 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C123 C122 Si4 119.0(7) . . ?
C123 C122 C127 118.9(9) . . ?
C127 C122 Si4 122.0(7) . . ?
C122 C123 H123 119.6 . . ?
C124 C123 C122 120.7(9) . . ?
C124 C123 H123 119.6 . . ?
C123 C124 H124 119.7 . . ?
C125 C124 C123 120.6(9) . . ?
C125 C124 H124 119.7 . . ?
C124 C125 H125 120.0 . . ?
C124 C125 C126 120.1(9) . . ?
C126 C125 H125 120.0 . . ?
C125 C126 H126 119.6 . . ?
C125 C126 C127 120.9(9) . . ?
C127 C126 H126 119.6 . . ?
C122 C127 C126 118.8(9) . . ?
C122 C127 C128 120.4(8) . . ?
C126 C127 C128 120.6(8) . . ?
C129 C128 C127 176.8(10) . . ?
C128 C129 Sn12 172.3(8) . . ?
Sn12 C130 H13A 109.5 . . ?
Sn12 C130 H13B 109.5 . . ?
Sn12 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
Sn12 C131 H13D 109.5 . . ?
Sn12 C131 H13E 109.5 . . ?
Sn12 C131 H13F 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
Sn12 C132 H13G 109.5 . . ?
Sn12 C132 H13H 109.5 . . ?
Sn12 C132 H13I 109.5 . . ?
H13G C132 H13H 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?

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 C1 C2 C3 -173.8(7) . . . . ?
Si1 C1 C6 C5 174.0(8) . . . . ?
Si1 C1 C6 C7 -4.9(13) . . . . ?
Si1 C12 C13 C14 -179.9(8) . . . . ?
Si1 C12 C17 C16 -179.1(7) . . . . ?
Si1 C12 C17 C18 1.5(12) . . . . ?
Si1 C23 C24 C25 -175.2(7) . . . . ?
Si1 C23 C28 C27 175.2(7) . . . . ?
Si1 C23 C28 C29 -1.8(12) . . . . ?
F1 Si1 C1 C2 113.5(7) . . . . ?
F1 Si1 C1 C6 -58.5(8) . . . . ?
F1 Si1 C12 C13 127.1(7) . . . . ?
F1 Si1 C12 C17 -52.9(8) . . . . ?
F1 Si1 C23 C24 -0.8(8) . . . . ?
F1 Si1 C23 C28 -176.4(7) . . . . ?
C1 Si1 C12 C13 8.4(9) . . . . ?
C1 Si1 C12 C17 -171.6(7) . . . . ?
C1 Si1 C23 C24 112.7(7) . . . . ?
C1 Si1 C23 C28 -62.8(8) . . . . ?
C1 C2 C3 C4 -0.5(15) . . . . ?
C2 C1 C6 C5 1.9(14) . . . . ?
C2 C1 C6 C7 -177.0(9) . . . . ?
C2 C3 C4 C5 1.9(16) . . . . ?
C3 C4 C5 C6 -1.4(17) . . . . ?
C4 C5 C6 C1 -0.5(16) . . . . ?
C4 C5 C6 C7 178.4(10) . . . . ?
C6 C1 C2 C3 -1.4(14) . . . . ?
C12 Si1 C1 C2 -126.8(7) . . . . ?
C12 Si1 C1 C6 61.1(9) . . . . ?
C12 Si1 C23 C24 -118.8(7) . . . . ?
C12 Si1 C23 C28 65.7(8) . . . . ?
C12 C13 C14 C15 -0.8(15) . . . . ?
C13 C12 C17 C16 0.8(13) . . . . ?
C13 C12 C17 C18 -178.6(8) . . . . ?
C13 C14 C15 C16 0.4(15) . . . . ?
C14 C15 C16 C17 0.5(15) . . . . ?
C15 C16 C17 C12 -1.1(14) . . . . ?
C15 C16 C17 C18 178.3(9) . . . . ?
C17 C12 C13 C14 0.1(14) . . . . ?
C23 Si1 C1 C2 0.5(8) . . . . ?
C23 Si1 C1 C6 -171.5(7) . . . . ?
C23 Si1 C12 C13 -116.5(8) . . . . ?
C23 Si1 C12 C17 63.4(8) . . . . ?
C23 C24 C25 C26 -0.3(15) . . . . ?
C24 C23 C28 C27 -0.5(14) . . . . ?
C24 C23 C28 C29 -177.4(8) . . . . ?
C24 C25 C26 C27 -0.2(15) . . . . ?
C25 C26 C27 C28 0.3(15) . . . . ?
C26 C27 C28 C23 0.0(15) . . . . ?
C26 C27 C28 C29 177.0(9) . . . . ?
C28 C23 C24 C25 0.6(14) . . . . ?
Si2 C34 C35 C36 -177.8(7) . . . . ?
Si2 C34 C39 C38 177.3(7) . . . . ?
Si2 C34 C39 C40 -4.8(12) . . . . ?
Si2 C45 C46 C47 174.2(8) . . . . ?
Si2 C45 C50 C49 -174.2(8) . . . . ?
Si2 C45 C50 C51 4.0(13) . . . . ?
Si2 C56 C57 C58 176.2(8) . . . . ?
Si2 C56 C61 C60 -175.3(7) . . . . ?
Si2 C56 C61 C62 1.1(13) . . . . ?
F2 Si2 C34 C35 -130.2(7) . . . . ?
F2 Si2 C34 C39 52.2(8) . . . . ?
F2 Si2 C45 C46 -112.7(8) . . . . ?
F2 Si2 C45 C50 62.2(9) . . . . ?
F2 Si2 C56 C57 -0.7(9) . . . . ?
F2 Si2 C56 C61 176.1(7) . . . . ?
C34 Si2 C45 C46 126.9(8) . . . . ?
C34 Si2 C45 C50 -58.2(9) . . . . ?
C34 Si2 C56 C57 117.2(8) . . . . ?
C34 Si2 C56 C61 -65.9(9) . . . . ?
C34 C35 C36 C37 0.6(15) . . . . ?
C35 C34 C39 C38 -0.4(13) . . . . ?
C35 C34 C39 C40 177.5(8) . . . . ?
C35 C36 C37 C38 -0.6(14) . . . . ?
C36 C37 C38 C39 0.1(14) . . . . ?
C37 C38 C39 C34 0.4(14) . . . . ?
C37 C38 C39 C40 -177.5(8) . . . . ?
C39 C34 C35 C36 -0.1(13) . . . . ?
C45 Si2 C34 C35 -11.4(9) . . . . ?
C45 Si2 C34 C39 171.0(7) . . . . ?
C45 Si2 C56 C57 -113.6(8) . . . . ?
C45 Si2 C56 C61 63.3(9) . . . . ?
C45 C46 C47 C48 0.0(15) . . . . ?
C46 C45 C50 C49 0.8(14) . . . . ?
C46 C45 C50 C51 179.1(9) . . . . ?
C46 C47 C48 C49 1.2(16) . . . . ?
C47 C48 C49 C50 -1.4(16) . . . . ?
C48 C49 C50 C45 0.3(15) . . . . ?
C48 C49 C50 C51 -177.9(10) . . . . ?
C50 C45 C46 C47 -1.0(14) . . . . ?
C56 Si2 C34 C35 114.3(8) . . . . ?
C56 Si2 C34 C39 -63.4(8) . . . . ?
C56 Si2 C45 C46 -0.5(9) . . . . ?
C56 Si2 C45 C50 174.4(8) . . . . ?
C56 C57 C58 C59 0.0(16) . . . . ?
C57 C56 C61 C60 1.6(14) . . . . ?
C57 C56 C61 C62 178.0(9) . . . . ?
C57 C58 C59 C60 0.0(16) . . . . ?
C58 C59 C60 C61 0.8(15) . . . . ?
C59 C60 C61 C56 -1.6(15) . . . . ?
C59 C60 C61 C62 -178.0(9) . . . . ?
C61 C56 C57 C58 -0.8(15) . . . . ?
Si3 C67 C68 C69 179.5(7) . . . . ?
Si3 C67 C72 C71 179.7(7) . . . . ?
Si3 C67 C72 C73 -2.6(12) . . . . ?
Si3 C78 C79 C80 174.6(8) . . . . ?
Si3 C78 C83 C82 -174.1(8) . . . . ?
Si3 C78 C83 C84 5.4(13) . . . . ?
Si3 C89 C90 C91 176.4(7) . . . . ?
Si3 C89 C94 C93 -175.6(7) . . . . ?
Si3 C89 C94 C95 1.5(12) . . . . ?
F3 Si3 C67 C68 -128.0(7) . . . . ?
F3 Si3 C67 C72 52.3(8) . . . . ?
F3 Si3 C78 C79 -113.3(8) . . . . ?
F3 Si3 C78 C83 58.8(8) . . . . ?
F3 Si3 C89 C90 0.4(8) . . . . ?
F3 Si3 C89 C94 176.4(7) . . . . ?
C67 Si3 C78 C79 126.5(8) . . . . ?
C67 Si3 C78 C83 -61.4(9) . . . . ?
C67 Si3 C89 C90 118.7(8) . . . . ?
C67 Si3 C89 C94 -65.3(8) . . . . ?
C67 C68 C69 C70 1.3(15) . . . . ?
C68 C67 C72 C71 0.0(13) . . . . ?
C68 C67 C72 C73 177.7(8) . . . . ?
C68 C69 C70 C71 -1.1(15) . . . . ?
C69 C70 C71 C72 0.3(15) . . . . ?
C70 C71 C72 C67 0.2(14) . . . . ?
C70 C71 C72 C73 -177.5(9) . . . . ?
C72 C67 C68 C69 -0.8(13) . . . . ?
C78 Si3 C67 C68 -9.4(9) . . . . ?
C78 Si3 C67 C72 170.9(7) . . . . ?
C78 Si3 C89 C90 -112.8(8) . . . . ?
C78 Si3 C89 C94 63.2(8) . . . . ?
C78 C79 C80 C81 -1.3(16) . . . . ?
C79 C78 C83 C82 -1.9(14) . . . . ?
C79 C78 C83 C84 177.7(9) . . . . ?
C79 C80 C81 C82 0.3(16) . . . . ?
C80 C81 C82 C83 -0.1(16) . . . . ?
C81 C82 C83 C78 1.0(16) . . . . ?
C81 C82 C83 C84 -178.6(10) . . . . ?
C83 C78 C79 C80 2.1(14) . . . . ?
C89 Si3 C67 C68 115.9(8) . . . . ?
C89 Si3 C67 C72 -63.8(8) . . . . ?
C89 Si3 C78 C79 -0.8(9) . . . . ?
C89 Si3 C78 C83 171.3(8) . . . . ?
C89 C90 C91 C92 -1.2(15) . . . . ?
C90 C89 C94 C93 0.5(13) . . . . ?
C90 C89 C94 C95 177.7(8) . . . . ?
C90 C91 C92 C93 1.5(15) . . . . ?
C91 C92 C93 C94 -0.8(15) . . . . ?
C92 C93 C94 C89 -0.2(14) . . . . ?
C92 C93 C94 C95 -177.4(9) . . . . ?
C94 C89 C90 C91 0.2(13) . . . . ?
Si4 C100 C101 C102 178.3(7) . . . . ?
Si4 C100 C105 C104 -178.1(7) . . . . ?
Si4 C100 C105 C106 3.6(12) . . . . ?
Si4 C111 C112 C113 -173.3(8) . . . . ?
Si4 C111 C116 C115 174.4(8) . . . . ?
Si4 C111 C116 C117 -2.9(13) . . . . ?
Si4 C122 C123 C124 -176.9(7) . . . . ?
Si4 C122 C127 C126 174.9(7) . . . . ?
Si4 C122 C127 C128 -0.6(11) . . . . ?
F4 Si4 C100 C101 129.7(7) . . . . ?
F4 Si4 C100 C105 -52.9(8) . . . . ?
F4 Si4 C111 C112 113.4(7) . . . . ?
F4 Si4 C111 C116 -61.6(8) . . . . ?
F4 Si4 C122 C123 0.4(8) . . . . ?
F4 Si4 C122 C127 -176.5(7) . . . . ?
C100 Si4 C111 C112 -127.1(7) . . . . ?
C100 Si4 C111 C116 57.9(9) . . . . ?
C100 Si4 C122 C123 -117.4(7) . . . . ?
C100 Si4 C122 C127 65.7(8) . . . . ?
C100 C101 C102 C103 -0.6(15) . . . . ?
C101 C100 C105 C104 -0.5(13) . . . . ?
C101 C100 C105 C106 -178.9(8) . . . . ?
C101 C102 C103 C104 0.2(15) . . . . ?
C102 C103 C104 C105 0.1(15) . . . . ?
C103 C104 C105 C100 0.1(14) . . . . ?
C103 C104 C105 C106 178.5(9) . . . . ?
C105 C100 C101 C102 0.8(13) . . . . ?
C111 Si4 C100 C101 11.1(9) . . . . ?
C111 Si4 C100 C105 -171.5(7) . . . . ?
C111 Si4 C122 C123 114.0(7) . . . . ?
C111 Si4 C122 C127 -62.9(8) . . . . ?
C111 C112 C113 C114 -1.9(15) . . . . ?
C112 C111 C116 C115 -0.6(14) . . . . ?
C112 C111 C116 C117 -178.0(9) . . . . ?
C112 C113 C114 C115 0.6(16) . . . . ?
C113 C114 C115 C116 0.6(17) . . . . ?
C114 C115 C116 C111 -0.6(16) . . . . ?
C114 C115 C116 C117 176.8(10) . . . . ?
C116 C111 C112 C113 1.9(14) . . . . ?
C122 Si4 C100 C101 -113.9(8) . . . . ?
C122 Si4 C100 C105 63.5(8) . . . . ?
C122 Si4 C111 C112 0.4(8) . . . . ?
C122 Si4 C111 C116 -174.6(8) . . . . ?
C122 C123 C124 C125 2.7(15) . . . . ?
C123 C122 C127 C126 -2.0(12) . . . . ?
C123 C122 C127 C128 -177.6(8) . . . . ?
C123 C124 C125 C126 -3.5(15) . . . . ?
C124 C125 C126 C127 1.6(14) . . . . ?
C125 C126 C127 C122 1.2(13) . . . . ?
C125 C126 C127 C128 176.7(9) . . . . ?
C127 C122 C123 C124 0.1(13) . . . . ?

_olex2_date_sample_data_collection 2016-06-10
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.810(8) 0.037(4) 0.142(6) 0.011(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C13(H13), C14(H14), C15(H15), C16(H16),
 C24(H24), C25(H25), C26(H26), C27(H27), C35(H35), C36(H36), C37(H37), C38(H38),
  C46(H46), C47(H47), C48(H48), C49(H49), C57(H57), C58(H58), C59(H59),
 C60(H60), C68(H68), C69(H69), C70(H70), C71(H71), C79(H79), C80(H80), C81(H81),
  C82(H82), C90(H90), C91(H91), C92(H92), C93(H93), C101(H101), C102(H102),
 C103(H103), C104(H104), C112(H112), C113(H113), C114(H114), C115(H115),
 C123(H123), C124(H124), C125(H125), C126(H126)
3.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C75(H75A,
 H75B,H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C86(H86A,H86B,H86C),
 C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C97(H97A,H97B,H97C), C98(H98A,H98B,
 H98C), C99(H99A,H99B,H99C), C108(H10D,H10E,H10F), C109(H10G,H10H,H10I),
 C110(H11D,H11E,H11F), C119(H11G,H11H,H11I), C120(H12A,H12B,H12C), C121(H12D,
 H12E,H12F), C130(H13A,H13B,H13C), C131(H13D,H13E,H13F), C132(H13G,H13H,H13I)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.472
_oxdiff_exptl_absorpt_empirical_full_min 0.610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.810(8)
2 0.037(4)
3 0.142(6)
4 0.011(4)

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

data_toma36_21
_database_code_depnum_ccdc_archive 'CCDC 1512919'
_audit_update_record             
;
2016-10-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2015-04-17
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H33 F7 Si4'
_chemical_formula_sum            'C27 H33 F7 Si4'
_chemical_formula_weight         602.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.6337(4)
_cell_length_b                   9.39128(18)
_cell_length_c                   17.3787(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.1285(19)
_cell_angle_gamma                90
_cell_volume                     3010.62(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6559
_cell_measurement_temperature    99.96(12)
_cell_measurement_theta_max      75.0260
_cell_measurement_theta_min      4.7850
_exptl_absorpt_coefficient_mu    2.367
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.30a (Agilent, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0160
-1 0 0 0.0230
0 0 1 0.0479
0 0 -1 0.0479
0 -1 0 0.0802
0 1 0 0.0802

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.039
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
0.9984 -0.0001 0.0028 -0.0655 0.0438 -0.0275
-0.9984 0.0001 -0.0028 0.0655 -0.0438 0.0275
-0.0022 -0.0004 0.9997 0.0117 0.0732 0.0502
0.0022 0.0004 -0.9997 -0.0117 -0.0732 -0.0502
0.0034 -0.9991 0.0005 0.0932 0.0660 -0.1175
-0.0034 0.9991 -0.0005 -0.0932 -0.0660 0.1175

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14149
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.122
_diffrn_reflns_theta_min         4.795
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.96(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9921
_diffrn_measured_fraction_theta_max 0.9921
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     97.00 126.00   1.00   75.00    --  111.00  30.00  30.00   29
  2  ω     92.00 161.00   1.00   75.00    --  111.00  61.00  30.00   69
  3  ω     85.00 178.00   1.00   75.00    --  111.00  61.00 120.00   93
  4  ω    107.00 137.00   1.00   75.00    --  111.00 -59.00 -34.00   30
  5  ω    107.00 134.00   1.00   75.00    --  111.00 -61.00  90.00   27
  6  ω     69.00 150.00   1.00   75.00    --  111.00 -15.00  60.00   81
  7  ω     65.00 138.00   1.00   75.00    --  111.00 -77.00   0.00   73
  8  ω     60.00  87.00   1.00   75.00    --  111.00 -61.00  90.00   27
  9  ω     45.00  79.00   1.00   75.00    --  111.00 -59.00 -34.00   34
 10  ω     41.00 107.00   1.00   75.00    --  111.00 -94.00-180.00   66
 11  ω    -55.00  29.00   1.00   17.50    --  -38.50  38.00   0.00   84
 12  ω     57.00 111.00   1.00   17.50    --   42.95 178.00-120.00   54
 13  ω     61.00 126.00   1.00   17.50    --   42.95 178.00-180.00   65
 14  ω     86.00 126.00   1.00   17.50    --   42.95 178.00   0.00   40
 15  ω   -105.00 -80.00   1.00   17.50    --  -38.50-178.00 -90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0655921000
_diffrn_orient_matrix_UB_12      -0.0934627000
_diffrn_orient_matrix_UB_13      0.0114930000
_diffrn_orient_matrix_UB_21      0.0436682000
_diffrn_orient_matrix_UB_22      -0.0658548000
_diffrn_orient_matrix_UB_23      0.0732642000
_diffrn_orient_matrix_UB_31      -0.0276849000
_diffrn_orient_matrix_UB_32      0.1175773000
_diffrn_orient_matrix_UB_33      0.0502098000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5008
_reflns_number_total             5932
_reflns_odcompleteness_completeness 99.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.38.30a (Agilent, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5932
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0728P)²+1.9616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1389
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.16985(3) 0.25883(6) 0.41145(3) 0.02306(15) Uani 1 1 d . . . . .
Si2 Si 0.39200(4) 0.44850(9) 0.59641(4) 0.03812(19) Uani 1 1 d . . . . .
Si3 Si 0.42620(4) 0.10298(9) 0.35749(5) 0.0420(2) Uani 1 1 d . . . . .
Si4 Si 0.28754(4) -0.08745(8) 0.64351(4) 0.03609(18) Uani 1 1 d . . . . .
F1 F 0.24731(7) 0.21259(14) 0.45727(7) 0.0280(3) Uani 1 1 d . . . . .
F2 F 0.36287(9) 0.2958(2) 0.61973(10) 0.0499(4) Uani 1 1 d . . . . .
F3 F 0.37557(11) 0.5525(2) 0.66532(10) 0.0567(5) Uani 1 1 d . . . . .
F4 F 0.43463(11) 0.2162(2) 0.42884(14) 0.0670(6) Uani 1 1 d . . . . .
F5 F 0.45612(10) 0.1924(2) 0.28713(11) 0.0559(5) Uani 1 1 d . . . . .
F6 F 0.33347(10) -0.1184(2) 0.57060(11) 0.0552(5) Uani 1 1 d . . . . .
F7 F 0.24344(9) -0.23508(15) 0.65418(9) 0.0407(4) Uani 1 1 d . . . . .
C1 C 0.17567(12) 0.4505(2) 0.38286(13) 0.0251(4) Uani 1 1 d . . . . .
C2 C 0.21323(13) 0.5548(3) 0.43085(13) 0.0272(5) Uani 1 1 d . . . . .
C3 C 0.21391(14) 0.6954(3) 0.40409(15) 0.0318(5) Uani 1 1 d . . . . .
H3 H 0.2388 0.7645 0.4356 0.038 Uiso 1 1 calc R U . . .
C4 C 0.17836(14) 0.7337(3) 0.33163(15) 0.0339(5) Uani 1 1 d . . . . .
H4 H 0.1795 0.8276 0.3149 0.041 Uiso 1 1 calc R U . . .
C5 C 0.14112(14) 0.6316(3) 0.28422(14) 0.0328(5) Uani 1 1 d . . . . .
H5 H 0.1166 0.6569 0.2358 0.039 Uiso 1 1 calc R U . . .
C6 C 0.14052(13) 0.4915(3) 0.30938(13) 0.0288(5) Uani 1 1 d . . . . .
H6 H 0.1163 0.4231 0.2768 0.035 Uiso 1 1 calc R U . . .
C7 C 0.25570(14) 0.5208(3) 0.50927(13) 0.0311(5) Uani 1 1 d . . . . .
H7A H 0.2377 0.4327 0.5286 0.037 Uiso 1 1 calc R U . . .
H7B H 0.2484 0.5960 0.5456 0.037 Uiso 1 1 calc R U . . .
C8 C 0.33716(14) 0.5055(3) 0.50482(15) 0.0357(5) Uani 1 1 d . . . . .
H8A H 0.3554 0.5963 0.4894 0.043 Uiso 1 1 calc R U . . .
H8B H 0.3435 0.4369 0.4646 0.043 Uiso 1 1 calc R U . . .
C9 C 0.48987(16) 0.4393(4) 0.59771(18) 0.0474(7) Uani 1 1 d . . . . .
H9A H 0.5120 0.4012 0.6466 0.071 Uiso 1 1 calc R U . . .
H9B H 0.5085 0.5330 0.5909 0.071 Uiso 1 1 calc R U . . .
H9C H 0.5006 0.3787 0.5563 0.071 Uiso 1 1 calc R U . . .
C10 C 0.15123(12) 0.1502(2) 0.32106(12) 0.0247(4) Uani 1 1 d . . . . .
C11 C 0.20368(13) 0.1295(2) 0.27111(13) 0.0270(5) Uani 1 1 d . . . . .
C12 C 0.18396(15) 0.0581(3) 0.20093(14) 0.0342(5) Uani 1 1 d . . . . .
H12 H 0.2185 0.0443 0.1679 0.041 Uiso 1 1 calc R U . . .
C13 C 0.11468(16) 0.0075(3) 0.17921(14) 0.0390(6) Uani 1 1 d . . . . .
H13 H 0.1029 -0.0398 0.1321 0.047 Uiso 1 1 calc R U . . .
C14 C 0.06287(15) 0.0274(3) 0.22769(15) 0.0388(6) Uani 1 1 d . . . . .
H14 H 0.0159 -0.0059 0.2132 0.047 Uiso 1 1 calc R U . . .
C15 C 0.08128(13) 0.0977(3) 0.29835(14) 0.0309(5) Uani 1 1 d . . . . .
H15 H 0.0463 0.1099 0.3310 0.037 Uiso 1 1 calc R U . . .
C16 C 0.28154(13) 0.1774(3) 0.29162(14) 0.0302(5) Uani 1 1 d . . . . .
H16A H 0.2835 0.2589 0.3261 0.036 Uiso 1 1 calc R U . . .
H16B H 0.3002 0.2067 0.2447 0.036 Uiso 1 1 calc R U . . .
C17 C 0.32933(14) 0.0574(3) 0.33139(16) 0.0353(5) Uani 1 1 d . . . . .
H17A H 0.3256 -0.0245 0.2970 0.042 Uiso 1 1 calc R U . . .
H17B H 0.3103 0.0295 0.3783 0.042 Uiso 1 1 calc R U . . .
C18 C 0.4864(2) -0.0468(5) 0.3852(3) 0.0773(12) Uani 1 1 d . . . . .
H18A H 0.4872 -0.1083 0.3412 0.116 Uiso 1 1 calc R U . . .
H18B H 0.4691 -0.0990 0.4264 0.116 Uiso 1 1 calc R U . . .
H18C H 0.5344 -0.0122 0.4025 0.116 Uiso 1 1 calc R U . . .
C19 C 0.09975(12) 0.2290(2) 0.47667(12) 0.0254(4) Uani 1 1 d . . . . .
C20 C 0.10187(12) 0.1180(2) 0.53166(13) 0.0258(4) Uani 1 1 d . . . . .
C21 C 0.04587(13) 0.1053(3) 0.57640(14) 0.0306(5) Uani 1 1 d . . . . .
H21 H 0.0480 0.0333 0.6134 0.037 Uiso 1 1 calc R U . . .
C22 C -0.01283(13) 0.1968(3) 0.56728(14) 0.0327(5) Uani 1 1 d . . . . .
H22 H -0.0494 0.1865 0.5982 0.039 Uiso 1 1 calc R U . . .
C23 C -0.01703(13) 0.3037(3) 0.51220(14) 0.0325(5) Uani 1 1 d . . . . .
H23 H -0.0570 0.3640 0.5047 0.039 Uiso 1 1 calc R U . . .
C24 C 0.03915(13) 0.3200(3) 0.46816(13) 0.0292(5) Uani 1 1 d . . . . .
H24 H 0.0366 0.3934 0.4319 0.035 Uiso 1 1 calc R U . . .
C25 C 0.16313(13) 0.0113(2) 0.54560(13) 0.0278(5) Uani 1 1 d . . . . .
H25A H 0.1859 0.0031 0.4990 0.033 Uiso 1 1 calc R U . . .
H25B H 0.1435 -0.0813 0.5561 0.033 Uiso 1 1 calc R U . . .
C26 C 0.22077(13) 0.0542(3) 0.61430(13) 0.0299(5) Uani 1 1 d . . . . .
H26A H 0.1967 0.0788 0.6584 0.036 Uiso 1 1 calc R U . . .
H26B H 0.2461 0.1382 0.6000 0.036 Uiso 1 1 calc R U . . .
C27 C 0.35000(19) -0.0584(4) 0.73306(19) 0.0582(9) Uani 1 1 d . . . . .
H27A H 0.3230 -0.0494 0.7759 0.087 Uiso 1 1 calc R U . . .
H27B H 0.3772 0.0272 0.7284 0.087 Uiso 1 1 calc R U . . .
H27C H 0.3826 -0.1377 0.7419 0.087 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 F1 1.6065(14) . ?
Si1 C1 1.874(2) . ?
Si1 C10 1.864(2) . ?
Si1 C19 1.868(2) . ?
Si2 F2 1.6059(19) . ?
Si2 F3 1.608(2) . ?
Si2 C8 1.845(3) . ?
Si2 C9 1.823(3) . ?
Si3 F4 1.624(2) . ?
Si3 F5 1.644(2) . ?
Si3 C17 1.848(3) . ?
Si3 C18 1.821(4) . ?
Si4 F6 1.652(2) . ?
Si4 F7 1.6356(17) . ?
Si4 C26 1.843(3) . ?
Si4 C27 1.827(3) . ?
C1 C2 1.407(3) . ?
C1 C6 1.404(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.510(3) . ?
C3 C4 1.385(4) . ?
C4 C5 1.385(4) . ?
C5 C6 1.388(3) . ?
C7 C8 1.537(4) . ?
C10 C11 1.409(3) . ?
C10 C15 1.397(3) . ?
C11 C12 1.395(3) . ?
C11 C16 1.512(3) . ?
C12 C13 1.377(4) . ?
C13 C14 1.381(4) . ?
C14 C15 1.393(4) . ?
C16 C17 1.539(4) . ?
C19 C20 1.411(3) . ?
C19 C24 1.407(3) . ?
C20 C21 1.392(3) . ?
C20 C25 1.513(3) . ?
C21 C22 1.383(4) . ?
C22 C23 1.382(4) . ?
C23 C24 1.390(3) . ?
C25 C26 1.542(3) . ?

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
F1 Si1 C1 108.02(9) . . ?
F1 Si1 C10 108.47(9) . . ?
F1 Si1 C19 108.37(9) . . ?
C10 Si1 C1 108.25(10) . . ?
C10 Si1 C19 111.50(10) . . ?
C19 Si1 C1 112.12(10) . . ?
F2 Si2 F3 104.34(11) . . ?
F2 Si2 C8 108.13(11) . . ?
F2 Si2 C9 109.12(13) . . ?
F3 Si2 C8 109.02(12) . . ?
F3 Si2 C9 108.37(14) . . ?
C9 Si2 C8 117.11(13) . . ?
F4 Si3 F5 103.12(13) . . ?
F4 Si3 C17 108.96(12) . . ?
F4 Si3 C18 108.36(19) . . ?
F5 Si3 C17 110.97(11) . . ?
F5 Si3 C18 109.28(18) . . ?
C18 Si3 C17 115.41(18) . . ?
F6 Si4 C26 108.57(11) . . ?
F6 Si4 C27 110.05(14) . . ?
F7 Si4 F6 105.12(10) . . ?
F7 Si4 C26 108.21(10) . . ?
F7 Si4 C27 107.44(15) . . ?
C27 Si4 C26 116.80(14) . . ?
C2 C1 Si1 123.63(17) . . ?
C6 C1 Si1 117.86(17) . . ?
C6 C1 C2 118.5(2) . . ?
C1 C2 C7 122.7(2) . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 C7 118.1(2) . . ?
C4 C3 C2 121.4(2) . . ?
C5 C4 C3 119.8(2) . . ?
C4 C5 C6 119.7(2) . . ?
C5 C6 C1 121.5(2) . . ?
C2 C7 C8 111.68(19) . . ?
C7 C8 Si2 114.45(17) . . ?
C11 C10 Si1 122.12(17) . . ?
C15 C10 Si1 119.09(17) . . ?
C15 C10 C11 118.5(2) . . ?
C10 C11 C16 122.6(2) . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 C16 118.3(2) . . ?
C13 C12 C11 121.8(2) . . ?
C12 C13 C14 119.7(2) . . ?
C13 C14 C15 119.7(2) . . ?
C14 C15 C10 121.3(2) . . ?
C11 C16 C17 111.3(2) . . ?
C16 C17 Si3 115.06(18) . . ?
C20 C19 Si1 124.52(18) . . ?
C24 C19 Si1 117.70(17) . . ?
C24 C19 C20 117.7(2) . . ?
C19 C20 C25 123.1(2) . . ?
C21 C20 C19 119.3(2) . . ?
C21 C20 C25 117.5(2) . . ?
C22 C21 C20 121.8(2) . . ?
C23 C22 C21 119.8(2) . . ?
C22 C23 C24 119.2(2) . . ?
C23 C24 C19 122.1(2) . . ?
C20 C25 C26 112.22(19) . . ?
C25 C26 Si4 113.20(17) . . ?

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 C1 C2 C3 -179.65(18) . . . . ?
Si1 C1 C2 C7 2.9(3) . . . . ?
Si1 C1 C6 C5 178.89(19) . . . . ?
Si1 C10 C11 C12 -174.12(18) . . . . ?
Si1 C10 C11 C16 8.0(3) . . . . ?
Si1 C10 C15 C14 173.9(2) . . . . ?
Si1 C19 C20 C21 -179.14(17) . . . . ?
Si1 C19 C20 C25 1.7(3) . . . . ?
Si1 C19 C24 C23 177.94(19) . . . . ?
F1 Si1 C1 C2 -39.2(2) . . . . ?
F1 Si1 C1 C6 140.76(17) . . . . ?
F1 Si1 C10 C11 -46.5(2) . . . . ?
F1 Si1 C10 C15 139.23(18) . . . . ?
F1 Si1 C19 C20 -33.6(2) . . . . ?
F1 Si1 C19 C24 149.12(17) . . . . ?
F2 Si2 C8 C7 60.2(2) . . . . ?
F3 Si2 C8 C7 -52.6(2) . . . . ?
F4 Si3 C17 C16 70.4(2) . . . . ?
F5 Si3 C17 C16 -42.4(2) . . . . ?
F6 Si4 C26 C25 63.74(19) . . . . ?
F7 Si4 C26 C25 -49.86(19) . . . . ?
C1 Si1 C10 C11 70.5(2) . . . . ?
C1 Si1 C10 C15 -103.80(19) . . . . ?
C1 Si1 C19 C20 -152.75(18) . . . . ?
C1 Si1 C19 C24 30.0(2) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C1 C2 C7 C8 98.6(3) . . . . ?
C2 C1 C6 C5 -1.2(3) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C2 C7 C8 Si2 -174.92(17) . . . . ?
C3 C2 C7 C8 -78.9(3) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C4 C5 C6 C1 1.4(4) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C6 C1 C2 C7 -177.1(2) . . . . ?
C7 C2 C3 C4 177.7(2) . . . . ?
C9 Si2 C8 C7 -176.1(2) . . . . ?
C10 Si1 C1 C2 -156.44(19) . . . . ?
C10 Si1 C1 C6 23.5(2) . . . . ?
C10 Si1 C19 C20 85.7(2) . . . . ?
C10 Si1 C19 C24 -91.57(19) . . . . ?
C10 C11 C12 C13 0.1(4) . . . . ?
C10 C11 C16 C17 92.6(3) . . . . ?
C11 C10 C15 C14 -0.6(4) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
C11 C16 C17 Si3 178.92(16) . . . . ?
C12 C11 C16 C17 -85.3(3) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C13 C14 C15 C10 0.7(4) . . . . ?
C15 C10 C11 C12 0.2(3) . . . . ?
C15 C10 C11 C16 -177.7(2) . . . . ?
C16 C11 C12 C13 178.1(2) . . . . ?
C18 Si3 C17 C16 -167.4(2) . . . . ?
C19 Si1 C1 C2 80.2(2) . . . . ?
C19 Si1 C1 C6 -99.90(19) . . . . ?
C19 Si1 C10 C11 -165.75(18) . . . . ?
C19 Si1 C10 C15 20.0(2) . . . . ?
C19 C20 C21 C22 1.5(4) . . . . ?
C19 C20 C25 C26 95.5(3) . . . . ?
C20 C19 C24 C23 0.5(3) . . . . ?
C20 C21 C22 C23 0.4(4) . . . . ?
C20 C25 C26 Si4 170.08(16) . . . . ?
C21 C20 C25 C26 -83.7(3) . . . . ?
C21 C22 C23 C24 -1.8(4) . . . . ?
C22 C23 C24 C19 1.4(4) . . . . ?
C24 C19 C20 C21 -1.9(3) . . . . ?
C24 C19 C20 C25 178.9(2) . . . . ?
C25 C20 C21 C22 -179.3(2) . . . . ?
C27 Si4 C26 C25 -171.2(2) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.375
_oxdiff_exptl_absorpt_empirical_full_min 0.758
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_toma25_9
_database_code_depnum_ccdc_archive 'CCDC 1512911'
_audit_update_record             
;
2016-10-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2015-01-29
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H30 F16 Si4'
_chemical_formula_sum            'C42 H30 F16 Si4'
_chemical_formula_weight         951.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H30 F16 Si4'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   20.81418(9)
_cell_length_b                   20.81418(9)
_cell_length_c                   32.64138(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12246.66(12)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    114950
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.1990
_cell_measurement_theta_min      2.7410
_exptl_absorpt_coefficient_mu    2.317
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             5784
_exptl_crystal_size_max          0.2066
_exptl_crystal_size_mid          0.1432
_exptl_crystal_size_min          0.1398
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0070
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            147651
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.892
_diffrn_reflns_theta_min         2.800
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   33.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000 -180.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega   13.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000  150.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega   23.00  114.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   38.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
  4 omega   18.00  112.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega   18.00  112.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega   57.00  127.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988  178.0000  150.0000 70

#__ type_ start__ end____ width___ exp.time_
  7 omega   13.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000   90.0000 102

#__ type_ start__ end____ width___ exp.time_
  8 omega   13.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
  9 omega   13.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
 10 omega   13.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
 11 omega   57.00  127.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988  178.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
 12 omega   57.00  127.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988  178.0000   60.0000 70

#__ type_ start__ end____ width___ exp.time_
 13 omega   41.00   99.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -120.0000 58

#__ type_ start__ end____ width___ exp.time_
 14 omega   41.00  122.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -180.0000 81

#__ type_ start__ end____ width___ exp.time_
 15 omega   41.00  122.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -120.0000 81

#__ type_ start__ end____ width___ exp.time_
 16 omega   31.00  109.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   60.0000 78

#__ type_ start__ end____ width___ exp.time_
 17 omega   41.00  122.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -30.0000 81

#__ type_ start__ end____ width___ exp.time_
 18 omega   85.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   90.0000 93

#__ type_ start__ end____ width___ exp.time_
 19 omega   81.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 97

#__ type_ start__ end____ width___ exp.time_
 20 omega   85.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
 21 omega   81.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 97

#__ type_ start__ end____ width___ exp.time_
 22 omega   81.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 97

#__ type_ start__ end____ width___ exp.time_
 23 omega   86.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   57.0000  -73.6819 92

#__ type_ start__ end____ width___ exp.time_
 24 omega   81.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 97

#__ type_ start__ end____ width___ exp.time_
 25 omega   43.00  137.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
 26 omega   81.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
 27 omega   85.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
 28 omega   85.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
 29 omega   31.00  109.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
 30 omega   81.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 97

#__ type_ start__ end____ width___ exp.time_
 31 omega   81.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -180.0000 97

#__ type_ start__ end____ width___ exp.time_
 32 omega   85.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 93

#__ type_ start__ end____ width___ exp.time_
 33 omega   81.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 97

#__ type_ start__ end____ width___ exp.time_
 34 omega   85.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
 35 omega   85.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
 36 omega   85.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
 37 omega   81.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
 38 omega   85.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
 39 omega   81.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 97

#__ type_ start__ end____ width___ exp.time_
 40 omega   85.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
 41 omega   85.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
 42 omega   81.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 97

#__ type_ start__ end____ width___ exp.time_
 43 omega   85.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 93

#__ type_ start__ end____ width___ exp.time_
 44 omega   81.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 97

#__ type_ start__ end____ width___ exp.time_
 45 omega   83.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   69.0000   89.3485 95

#__ type_ start__ end____ width___ exp.time_
 46 omega   84.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   65.0000 -175.5919 94

#__ type_ start__ end____ width___ exp.time_
 47 omega -110.00  -18.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -38.0000 -180.0000 92

#__ type_ start__ end____ width___ exp.time_
 48 omega -116.00   -5.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -19.0000   30.0000 111

#__ type_ start__ end____ width___ exp.time_
 49 omega   13.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000  120.0000 102

#__ type_ start__ end____ width___ exp.time_
 50 omega   18.00  112.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
 51 omega   13.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000  -30.0000 102

#__ type_ start__ end____ width___ exp.time_
 52 omega  -42.00  129.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988    0.0000 -180.0000 171

#__ type_ start__ end____ width___ exp.time_
 53 omega  -42.00  129.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988    0.0000 -120.0000 171

#__ type_ start__ end____ width___ exp.time_
 54 omega  -42.00  129.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988    0.0000 -150.0000 171

#__ type_ start__ end____ width___ exp.time_
 55 omega  -42.00  129.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988    0.0000  -90.0000 171

#__ type_ start__ end____ width___ exp.time_
 56 omega  -42.00  129.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988    0.0000  -60.0000 171

#__ type_ start__ end____ width___ exp.time_
 57 omega  -42.00  129.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988    0.0000  -30.0000 171

#__ type_ start__ end____ width___ exp.time_
 58 omega  -42.00   62.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988    0.0000    0.0000 104

#__ type_ start__ end____ width___ exp.time_
 59 omega   18.00  112.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000 -120.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0663065000
_diffrn_orient_matrix_UB_12      -0.0129674000
_diffrn_orient_matrix_UB_13      -0.0046194000
_diffrn_orient_matrix_UB_21      -0.0090641000
_diffrn_orient_matrix_UB_22      -0.0027648000
_diffrn_orient_matrix_UB_23      -0.0469230000
_diffrn_orient_matrix_UB_31      0.0531140000
_diffrn_orient_matrix_UB_32      0.0844321000
_diffrn_orient_matrix_UB_33      -0.0022693000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5318
_reflns_number_total             5344
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0637P)²+20.1703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1011
_refine_special_details          
;
 Refined as a 2-component twin.
 Disorder of Si(4), F(8) to F(12) and C(21) to C(28) on two positions (85:15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.3333 0.6667 0.26990(3) 0.01880(19) Uani 1 3 d S T P . .
Si2 Si 0.47914(3) 0.62851(3) 0.31276(2) 0.02425(14) Uani 1 1 d . . . . .
F1 F 0.3333 0.6667 0.31885(6) 0.0251(4) Uani 1 3 d S T P . .
F2 F 0.34645(9) 0.51391(9) 0.37066(4) 0.0395(3) Uani 1 1 d . . . . .
F3 F 0.23970(10) 0.37618(9) 0.35386(6) 0.0498(4) Uani 1 1 d . . . . .
F4 F 0.23238(10) 0.31607(9) 0.27835(6) 0.0496(4) Uani 1 1 d . . . . .
F5 F 0.33629(10) 0.39588(9) 0.22077(5) 0.0433(4) Uani 1 1 d . . . . .
F6 F 0.44226(9) 0.53429(8) 0.23699(4) 0.0363(3) Uani 1 1 d . . . . .
C1 C 0.43062(13) 0.70209(12) 0.25071(6) 0.0247(4) Uani 1 1 d . . . . .
C2 C 0.48579(13) 0.68732(12) 0.26670(7) 0.0256(4) Uani 1 1 d . . . . .
C3 C 0.55367(13) 0.71635(14) 0.24500(7) 0.0299(5) Uani 1 1 d . . . . .
H3 H 0.5903 0.7074 0.2549 0.036 Uiso 1 1 calc R U . . .
C4 C 0.56710(14) 0.75748(14) 0.20969(7) 0.0321(5) Uani 1 1 d . . . . .
H4 H 0.6125 0.7760 0.1964 0.039 Uiso 1 1 calc R U . . .
C5 C 0.51396(14) 0.77137(13) 0.19395(7) 0.0283(5) Uani 1 1 d . . . . .
H5 H 0.5226 0.7981 0.1698 0.034 Uiso 1 1 calc R U . . .
C6 C 0.44695(13) 0.74465(12) 0.21482(6) 0.0246(4) Uani 1 1 d . . . . .
H6 H 0.4117 0.7554 0.2046 0.030 Uiso 1 1 calc R U . . .
C7 C 0.47206(15) 0.66778(15) 0.36251(7) 0.0346(5) Uani 1 1 d . . . . .
H7A H 0.5132 0.7173 0.3654 0.052 Uiso 1 1 calc R U . . .
H7B H 0.4729 0.6375 0.3845 0.052 Uiso 1 1 calc R U . . .
H7C H 0.4265 0.6688 0.3634 0.052 Uiso 1 1 calc R U . . .
C8 C 0.56196(15) 0.61576(16) 0.31374(8) 0.0367(6) Uani 1 1 d . . . . .
H8A H 0.5617 0.5888 0.2898 0.055 Uiso 1 1 calc R U . . .
H8B H 0.5602 0.5885 0.3378 0.055 Uiso 1 1 calc R U . . .
H8C H 0.6064 0.6634 0.3141 0.055 Uiso 1 1 calc R U . . .
C9 C 0.39842(13) 0.53138(13) 0.30405(7) 0.0290(5) Uani 1 1 d . . . . .
C10 C 0.34521(15) 0.48768(14) 0.33290(8) 0.0325(5) Uani 1 1 d . . . . .
C11 C 0.28931(15) 0.41573(14) 0.32483(8) 0.0357(5) Uani 1 1 d . . . . .
C12 C 0.28564(15) 0.38505(14) 0.28710(9) 0.0368(6) Uani 1 1 d . . . . .
C13 C 0.33902(15) 0.42582(14) 0.25740(8) 0.0329(5) Uani 1 1 d . . . . .
C14 C 0.39268(14) 0.49698(14) 0.26664(7) 0.0305(5) Uani 1 1 d . . . . .
Si3 Si 0.3333 0.6667 0.56585(3) 0.0277(2) Uani 1 3 d S T P . .
Si4 Si 0.52280(9) 0.71562(9) 0.52546(4) 0.0269(3) Uani 0.848(3) 1 d . . P A 1
Si4B Si 0.5098(6) 0.7107(7) 0.5177(3) 0.0269(3) Uani 0.152(3) 1 d . . P A 2
F7 F 0.3333 0.6667 0.51695(7) 0.0509(7) Uani 1 3 d S T P . .
C15 C 0.42709(13) 0.74080(13) 0.58438(6) 0.0253(4) Uani 1 1 d . . . . .
C16 C 0.49842(14) 0.75831(13) 0.56927(7) 0.0273(5) Uani 1 1 d . . . . .
C17 C 0.56081(14) 0.81419(14) 0.58962(8) 0.0318(5) Uani 1 1 d . . . . .
H17 H 0.6076 0.8268 0.5798 0.038 Uiso 1 1 calc R U . . .
C18 C 0.55604(14) 0.85166(13) 0.62368(8) 0.0320(5) Uani 1 1 d . . . . .
H18 H 0.5988 0.8880 0.6364 0.038 Uiso 1 1 calc R U . . .
C19 C 0.48694(14) 0.83421(13) 0.63835(7) 0.0286(5) Uani 1 1 d . . . . .
H19 H 0.4827 0.8586 0.6612 0.034 Uiso 1 1 calc R U . . .
C20 C 0.42373(13) 0.77993(13) 0.61871(7) 0.0270(5) Uani 1 1 d . . . . .
H20 H 0.3775 0.7691 0.6286 0.032 Uiso 1 1 calc R U . . .
F8 F 0.41175(14) 0.56300(15) 0.47726(8) 0.0539(6) Uani 0.848(3) 1 d . . P A 1
F9 F 0.37210(14) 0.42360(14) 0.49840(10) 0.0669(8) Uani 0.848(3) 1 d . . P A 1
F10 F 0.42745(15) 0.39640(12) 0.56700(10) 0.0664(8) Uani 0.848(3) 1 d . . P A 1
F11 F 0.52137(18) 0.51156(15) 0.61632(7) 0.0612(7) Uani 0.848(3) 1 d . . P A 1
F12 F 0.55565(15) 0.64977(14) 0.59792(9) 0.0454(6) Uani 0.848(3) 1 d . . P A 1
C21 C 0.4936(4) 0.7310(6) 0.4742(2) 0.0508(15) Uani 0.848(3) 1 d . . P A 1
H21A H 0.4408 0.7107 0.4739 0.076 Uiso 0.848(3) 1 calc R U P A 1
H21B H 0.5072 0.7070 0.4536 0.076 Uiso 0.848(3) 1 calc R U P A 1
H21C H 0.5178 0.7832 0.4687 0.076 Uiso 0.848(3) 1 calc R U P A 1
C22 C 0.6258(2) 0.7536(3) 0.52279(15) 0.0408(10) Uani 0.848(3) 1 d . . P A 1
H22A H 0.6506 0.8063 0.5190 0.061 Uiso 0.848(3) 1 calc R U P A 1
H22B H 0.6370 0.7312 0.5002 0.061 Uiso 0.848(3) 1 calc R U P A 1
H22C H 0.6425 0.7425 0.5478 0.061 Uiso 0.848(3) 1 calc R U P A 1
C23 C 0.48427(13) 0.61082(9) 0.53725(7) 0.0295(7) Uani 0.848(3) 1 d G . P A 1
C24 C 0.43690(12) 0.55266(12) 0.51184(6) 0.0362(7) Uani 0.848(3) 1 d G . P A 1
C25 C 0.41756(12) 0.48025(10) 0.52176(8) 0.0420(9) Uani 0.848(3) 1 d G . P A 1
C26 C 0.44559(14) 0.46599(9) 0.55710(8) 0.0444(9) Uani 0.848(3) 1 d G . P A 1
C27 C 0.49297(14) 0.52415(12) 0.58251(6) 0.0414(8) Uani 0.848(3) 1 d G . P A 1
C28 C 0.51231(13) 0.59656(10) 0.57259(6) 0.0340(7) Uani 0.848(3) 1 d G . P A 1
F8B F 0.4160(9) 0.5877(9) 0.4623(5) 0.0539(6) Uani 0.152(3) 1 d . . P A 2
F9B F 0.3633(8) 0.4397(8) 0.4719(6) 0.0669(8) Uani 0.152(3) 1 d . . P A 2
F10B F 0.3940(9) 0.3871(7) 0.5388(6) 0.0664(8) Uani 0.152(3) 1 d . . P A 2
F11B F 0.4848(11) 0.4862(9) 0.6009(5) 0.0612(7) Uani 0.152(3) 1 d . . P A 2
F12B F 0.5307(10) 0.6280(11) 0.5944(7) 0.0454(6) Uani 0.152(3) 1 d . . P A 2
C21B C 0.472(3) 0.723(4) 0.4715(16) 0.0508(15) Uani 0.152(3) 1 d . . P A 2
H21D H 0.4214 0.7092 0.4756 0.076 Uiso 0.152(3) 1 calc R U P A 2
H21E H 0.4757 0.6929 0.4503 0.076 Uiso 0.152(3) 1 calc R U P A 2
H21F H 0.5000 0.7744 0.4634 0.076 Uiso 0.152(3) 1 calc R U P A 2
C22B C 0.6052(15) 0.748(2) 0.5153(11) 0.0408(10) Uani 0.152(3) 1 d . . P A 2
H22D H 0.6293 0.7959 0.5283 0.061 Uiso 0.152(3) 1 calc R U P A 2
H22E H 0.6205 0.7535 0.4872 0.061 Uiso 0.152(3) 1 calc R U P A 2
H22F H 0.6187 0.7159 0.5291 0.061 Uiso 0.152(3) 1 calc R U P A 2
C23B C 0.4754(9) 0.6142(5) 0.5283(5) 0.0295(7) Uani 0.152(3) 1 d G . P A 2
C24B C 0.4335(9) 0.5667(8) 0.4968(4) 0.0362(7) Uani 0.152(3) 1 d G . P A 2
C25B C 0.4064(8) 0.4909(7) 0.5003(5) 0.0420(9) Uani 0.152(3) 1 d G . P A 2
C26B C 0.4213(9) 0.4626(6) 0.5354(6) 0.0444(9) Uani 0.152(3) 1 d G . P A 2
C27B C 0.4632(10) 0.5101(9) 0.5668(4) 0.0414(8) Uani 0.152(3) 1 d G . P A 2
C28B C 0.4902(9) 0.5859(8) 0.5633(5) 0.0340(7) Uani 0.152(3) 1 d G . P 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 F1 1.598(2) . ?
Si1 C1 1.882(2) 2_665 ?
Si1 C1 1.882(2) 3_565 ?
Si1 C1 1.882(2) . ?
Si2 C2 1.899(2) . ?
Si2 C7 1.857(3) . ?
Si2 C8 1.871(3) . ?
Si2 C9 1.896(3) . ?
F2 C10 1.343(3) . ?
F3 C11 1.339(3) . ?
F4 C12 1.334(3) . ?
F5 C13 1.337(3) . ?
F6 C14 1.343(3) . ?
C1 C2 1.428(3) . ?
C1 C6 1.404(3) . ?
C2 C3 1.418(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(3) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.390(3) . ?
C9 C14 1.390(3) . ?
C10 C11 1.387(4) . ?
C11 C12 1.372(4) . ?
C12 C13 1.397(4) . ?
C13 C14 1.370(4) . ?
Si3 F7 1.596(2) . ?
Si3 C15 1.883(2) 2_665 ?
Si3 C15 1.883(2) . ?
Si3 C15 1.883(2) 3_565 ?
Si4 C16 1.882(3) . ?
Si4 C21 1.861(7) . ?
Si4 C22 1.880(4) . ?
Si4 C23 1.949(2) . ?
Si4B C16 2.025(11) . ?
Si4B C21B 1.78(5) . ?
Si4B C22B 1.74(3) . ?
Si4B C23B 1.796(16) . ?
C15 C16 1.428(3) . ?
C15 C20 1.408(3) . ?
C16 C17 1.404(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(4) . ?
C20 H20 0.9300 . ?
F8 C24 1.307(3) . ?
F9 C25 1.323(3) . ?
F10 C26 1.341(3) . ?
F11 C27 1.338(3) . ?
F12 C28 1.313(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
F8B C24B 1.322(18) . ?
F9B C25B 1.358(19) . ?
F10B C26B 1.384(16) . ?
F11B C27B 1.383(18) . ?
F12B C28B 1.33(2) . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23B C24B 1.3900 . ?
C23B C28B 1.3900 . ?
C24B C25B 1.3900 . ?
C25B C26B 1.3900 . ?
C26B C27B 1.3900 . ?
C27B C28B 1.3900 . ?

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
F1 Si1 C1 109.43(7) . 2_665 ?
F1 Si1 C1 109.43(7) . 3_565 ?
F1 Si1 C1 109.43(7) . . ?
C1 Si1 C1 109.51(7) 2_665 3_565 ?
C1 Si1 C1 109.51(7) 2_665 . ?
C1 Si1 C1 109.51(7) 3_565 . ?
C7 Si2 C2 113.88(11) . . ?
C7 Si2 C8 109.21(12) . . ?
C7 Si2 C9 112.18(12) . . ?
C8 Si2 C2 109.24(11) . . ?
C8 Si2 C9 103.85(12) . . ?
C9 Si2 C2 107.98(10) . . ?
C2 C1 Si1 128.14(17) . . ?
C6 C1 Si1 113.47(17) . . ?
C6 C1 C2 118.3(2) . . ?
C1 C2 Si2 128.37(17) . . ?
C3 C2 Si2 113.97(17) . . ?
C3 C2 C1 117.6(2) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.1(2) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.9(2) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 H6 118.7 . . ?
C5 C6 C1 122.5(2) . . ?
C5 C6 H6 118.7 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Si2 125.98(19) . . ?
C14 C9 Si2 118.88(18) . . ?
C14 C9 C10 115.0(2) . . ?
F2 C10 C9 120.6(2) . . ?
F2 C10 C11 116.6(2) . . ?
C11 C10 C9 122.8(2) . . ?
F3 C11 C10 120.2(2) . . ?
F3 C11 C12 120.2(2) . . ?
C12 C11 C10 119.6(2) . . ?
F4 C12 C11 121.1(3) . . ?
F4 C12 C13 119.1(3) . . ?
C11 C12 C13 119.9(2) . . ?
F5 C13 C12 120.1(2) . . ?
F5 C13 C14 121.5(2) . . ?
C14 C13 C12 118.3(2) . . ?
F6 C14 C9 119.5(2) . . ?
F6 C14 C13 116.2(2) . . ?
C13 C14 C9 124.3(2) . . ?
F7 Si3 C15 108.75(7) . 2_665 ?
F7 Si3 C15 108.75(7) . . ?
F7 Si3 C15 108.75(7) . 3_565 ?
C15 Si3 C15 110.18(6) 2_665 . ?
C15 Si3 C15 110.18(6) 2_665 3_565 ?
C15 Si3 C15 110.18(6) . 3_565 ?
C16 Si4 C23 108.72(12) . . ?
C21 Si4 C16 114.4(3) . . ?
C21 Si4 C22 106.7(3) . . ?
C21 Si4 C23 112.5(3) . . ?
C22 Si4 C16 110.91(18) . . ?
C22 Si4 C23 102.93(19) . . ?
C21B Si4B C16 117.9(19) . . ?
C21B Si4B C23B 112(2) . . ?
C22B Si4B C16 101.8(12) . . ?
C22B Si4B C21B 112(2) . . ?
C22B Si4B C23B 103.8(15) . . ?
C23B Si4B C16 108.0(8) . . ?
C16 C15 Si3 128.14(17) . . ?
C20 C15 Si3 113.52(17) . . ?
C20 C15 C16 118.3(2) . . ?
C15 C16 Si4 129.28(19) . . ?
C15 C16 Si4B 121.5(4) . . ?
C17 C16 Si4 113.24(18) . . ?
C17 C16 Si4B 120.8(4) . . ?
C17 C16 C15 117.5(2) . . ?
C16 C17 H17 118.4 . . ?
C18 C17 C16 123.2(2) . . ?
C18 C17 H17 118.4 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.1(2) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.5(2) . . ?
C20 C19 H19 120.3 . . ?
C15 C20 H20 118.8 . . ?
C19 C20 C15 122.5(2) . . ?
C19 C20 H20 118.8 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Si4 124.92(11) . . ?
C24 C23 C28 120.0 . . ?
C28 C23 Si4 114.90(11) . . ?
F8 C24 C23 122.71(19) . . ?
F8 C24 C25 117.21(19) . . ?
C23 C24 C25 120.0 . . ?
F9 C25 C24 121.5(2) . . ?
F9 C25 C26 118.5(2) . . ?
C24 C25 C26 120.0 . . ?
F10 C26 C25 120.6(2) . . ?
F10 C26 C27 119.4(2) . . ?
C25 C26 C27 120.0 . . ?
F11 C27 C26 120.81(19) . . ?
F11 C27 C28 119.18(19) . . ?
C28 C27 C26 120.0 . . ?
F12 C28 C23 121.81(19) . . ?
F12 C28 C27 118.17(19) . . ?
C27 C28 C23 120.0 . . ?
Si4B C21B H21D 109.5 . . ?
Si4B C21B H21E 109.5 . . ?
Si4B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
Si4B C22B H22D 109.5 . . ?
Si4B C22B H22E 109.5 . . ?
Si4B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C24B C23B Si4B 114.3(10) . . ?
C24B C23B C28B 120.0 . . ?
C28B C23B Si4B 125.6(10) . . ?
F8B C24B C23B 124.9(12) . . ?
F8B C24B C25B 115.1(12) . . ?
C23B C24B C25B 120.0 . . ?
F9B C25B C24B 124.6(14) . . ?
F9B C25B C26B 115.4(14) . . ?
C24B C25B C26B 120.0 . . ?
F10B C26B C25B 119.8(14) . . ?
F10B C26B C27B 120.2(14) . . ?
C27B C26B C25B 120.0 . . ?
F11B C27B C26B 122.7(14) . . ?
F11B C27B C28B 117.1(14) . . ?
C28B C27B C26B 120.0 . . ?
F12B C28B C23B 123.4(15) . . ?
F12B C28B C27B 116.6(15) . . ?
C27B C28B C23B 120.0 . . ?

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 C1 C2 Si2 -1.0(3) . . . . ?
Si1 C1 C2 C3 175.52(18) . . . . ?
Si1 C1 C6 C5 -175.10(17) . . . . ?
Si2 C2 C3 C4 177.0(2) . . . . ?
Si2 C9 C10 F2 2.1(3) . . . . ?
Si2 C9 C10 C11 -177.3(2) . . . . ?
Si2 C9 C14 F6 -2.9(3) . . . . ?
Si2 C9 C14 C13 176.78(19) . . . . ?
F1 Si1 C1 C2 39.7(2) . . . . ?
F1 Si1 C1 C6 -144.23(14) . . . . ?
F2 C10 C11 F3 0.4(4) . . . . ?
F2 C10 C11 C12 -178.8(2) . . . . ?
F3 C11 C12 F4 0.9(4) . . . . ?
F3 C11 C12 C13 -177.9(2) . . . . ?
F4 C12 C13 F5 0.2(4) . . . . ?
F4 C12 C13 C14 179.0(2) . . . . ?
F5 C13 C14 F6 -0.5(3) . . . . ?
F5 C13 C14 C9 179.8(2) . . . . ?
C1 Si1 C1 C2 -80.3(3) 3_565 . . . ?
C1 Si1 C1 C2 159.61(19) 2_665 . . . ?
C1 Si1 C1 C6 95.82(13) 3_565 . . . ?
C1 Si1 C1 C6 -24.28(19) 2_665 . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 Si2 C9 C10 -136.0(2) . . . . ?
C2 Si2 C9 C14 48.4(2) . . . . ?
C2 C1 C6 C5 1.4(3) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C4 C5 C6 C1 -2.0(3) . . . . ?
C6 C1 C2 Si2 -176.91(16) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
C7 Si2 C2 C1 -67.4(2) . . . . ?
C7 Si2 C2 C3 116.02(19) . . . . ?
C7 Si2 C9 C10 -9.7(3) . . . . ?
C7 Si2 C9 C14 174.71(18) . . . . ?
C8 Si2 C2 C1 170.2(2) . . . . ?
C8 Si2 C2 C3 -6.4(2) . . . . ?
C8 Si2 C9 C10 108.1(2) . . . . ?
C8 Si2 C9 C14 -67.5(2) . . . . ?
C9 Si2 C2 C1 57.9(2) . . . . ?
C9 Si2 C2 C3 -118.69(18) . . . . ?
C9 C10 C11 F3 179.8(2) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C9 C14 F6 -179.0(2) . . . . ?
C10 C9 C14 C13 0.7(4) . . . . ?
C10 C11 C12 F4 -179.8(2) . . . . ?
C10 C11 C12 C13 1.3(4) . . . . ?
C11 C12 C13 F5 179.1(2) . . . . ?
C11 C12 C13 C14 -2.1(4) . . . . ?
C12 C13 C14 F6 -179.3(2) . . . . ?
C12 C13 C14 C9 1.0(4) . . . . ?
C14 C9 C10 F2 177.8(2) . . . . ?
C14 C9 C10 C11 -1.5(4) . . . . ?
Si3 C15 C16 Si4 1.7(3) . . . . ?
Si3 C15 C16 Si4B 7.9(5) . . . . ?
Si3 C15 C16 C17 -177.00(17) . . . . ?
Si3 C15 C20 C19 176.58(18) . . . . ?
Si4 C16 C17 C18 -177.9(2) . . . . ?
Si4 C23 C24 F8 -1.7(2) . . . . ?
Si4 C23 C24 C25 174.9(2) . . . . ?
Si4 C23 C28 F12 6.4(2) . . . . ?
Si4 C23 C28 C27 -175.35(18) . . . . ?
Si4B C16 C17 C18 176.2(4) . . . . ?
Si4B C23B C24B F8B -3.1(15) . . . . ?
Si4B C23B C24B C25B 177.1(13) . . . . ?
Si4B C23B C28B F12B 2.2(18) . . . . ?
Si4B C23B C28B C27B -176.8(15) . . . . ?
F7 Si3 C15 C16 -43.1(2) . . . . ?
F7 Si3 C15 C20 140.28(14) . . . . ?
C15 Si3 C15 C16 76.0(3) 3_565 . . . ?
C15 Si3 C15 C16 -162.20(18) 2_665 . . . ?
C15 Si3 C15 C20 -100.62(13) 3_565 . . . ?
C15 Si3 C15 C20 21.2(2) 2_665 . . . ?
C15 C16 C17 C18 1.1(4) . . . . ?
C16 Si4B C23B C24B 138.6(7) . . . . ?
C16 Si4B C23B C28B -44.5(12) . . . . ?
C16 C15 C20 C19 -0.4(3) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C18 C19 C20 C15 0.8(3) . . . . ?
C20 C15 C16 Si4 178.22(18) . . . . ?
C20 C15 C16 Si4B -175.6(4) . . . . ?
C20 C15 C16 C17 -0.5(3) . . . . ?
F8 C24 C25 F9 -3.8(3) . . . . ?
F8 C24 C25 C26 176.8(2) . . . . ?
F9 C25 C26 F10 0.6(3) . . . . ?
F9 C25 C26 C27 -179.4(2) . . . . ?
F10 C26 C27 F11 0.9(3) . . . . ?
F10 C26 C27 C28 179.9(2) . . . . ?
F11 C27 C28 F12 -2.7(3) . . . . ?
F11 C27 C28 C23 179.0(2) . . . . ?
C21 Si4 C16 Si4B 31(2) . . . . ?
C21 Si4 C16 C15 65.3(4) . . . . ?
C21 Si4 C16 C17 -115.9(3) . . . . ?
C22 Si4 C16 Si4B 151(2) . . . . ?
C22 Si4 C16 C15 -173.9(2) . . . . ?
C22 Si4 C16 C17 4.9(3) . . . . ?
C23 Si4 C16 Si4B -96(2) . . . . ?
C23 Si4 C16 C15 -61.4(2) . . . . ?
C23 Si4 C16 C17 117.34(17) . . . . ?
C23 C24 C25 F9 179.4(2) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C23 C28 F12 -178.2(3) . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C24 C25 C26 F10 -179.9(2) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 F11 -179.0(2) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 F12 178.3(3) . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C28 C23 C24 F8 -176.6(2) . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
F8B C24B C25B F9B -1.7(18) . . . . ?
F8B C24B C25B C26B -179.8(16) . . . . ?
F9B C25B C26B F10B 1.5(15) . . . . ?
F9B C25B C26B C27B -178.2(14) . . . . ?
F10B C26B C27B F11B 5.6(17) . . . . ?
F10B C26B C27B C28B -179.8(15) . . . . ?
F11B C27B C28B F12B -4.1(18) . . . . ?
F11B C27B C28B C23B 174.9(15) . . . . ?
C21B Si4B C23B C24B 7(2) . . . . ?
C21B Si4B C23B C28B -175.6(19) . . . . ?
C22B Si4B C23B C24B -113.9(14) . . . . ?
C22B Si4B C23B C28B 63.1(17) . . . . ?
C23B C24B C25B F9B 178.1(15) . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C24B C23B C28B F12B 179.0(18) . . . . ?
C24B C23B C28B C27B 0.0 . . . . ?
C24B C25B C26B F10B 179.8(15) . . . . ?
C24B C25B C26B C27B 0.0 . . . . ?
C25B C26B C27B F11B -174.7(16) . . . . ?
C25B C26B C27B C28B 0.0 . . . . ?
C26B C27B C28B F12B -179.1(17) . . . . ?
C26B C27B C28B C23B 0.0 . . . . ?
C28B C23B C24B F8B 179.8(18) . . . . ?
C28B C23B C24B C25B 0.0 . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 -1 0.0677 0.0010 -0.0011 -1.0008 0.0047 0.0470 0.0022
1 2 5 0.0643 1.0056 1.9982 5.0027 0.0177 -0.2494 0.2108
0 -2 5 0.0492 -0.0124 -1.9905 5.0069 0.0019 -0.2293 -0.1801
-1 -5 3 0.0660 -1.0247 -4.9834 3.0080 -0.0172 -0.1181 -0.4820
5 -2 -1 0.0894 5.0094 -2.0159 -0.9906 0.3629 0.0067 0.0981
-5 2 1 0.0894 -5.0094 2.0159 0.9906 -0.3629 -0.0067 -0.0981
3 -5 0 0.0870 2.9909 -5.0017 0.0115 0.2631 -0.0138 -0.2635
-3 5 0 0.0870 -2.9909 5.0017 -0.0115 -0.2631 0.0138 0.2635
-4 -5 1 0.0716 -4.0322 -4.9745 1.0020 -0.2075 0.0033 -0.6365
4 5 -1 0.0716 4.0322 4.9745 -1.0020 0.2075 -0.0033 0.6365
-1 3 5 0.0682 -0.9970 3.0037 4.9983 -0.1281 -0.2338 0.1893
2 0 5 0.0498 2.0013 -0.0017 5.0070 0.1096 -0.2531 0.0948
2 -3 5 0.0425 1.9902 -2.9960 5.0112 0.1477 -0.2449 -0.1586

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_toma37_12
_database_code_depnum_ccdc_archive 'CCDC 1512914'
_audit_update_record             
;
2016-10-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2015-04-20
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H15 F Si'
_chemical_formula_sum            'C24 H15 F Si'
_chemical_formula_weight         350.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c6 h6 Cl f si'
_chemical_oxdiff_usercomment     'C40 H34 Si3'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.3691(3)
_cell_length_b                   15.3606(6)
_cell_length_c                   12.4364(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.003(3)
_cell_angle_gamma                90
_cell_volume                     1788.70(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3084
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.9450
_cell_measurement_theta_min      4.5550
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.30a (Agilent, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -1 -7 0.0482
-6 0 -1 0.0473
6 0 1 0.0177
-1 -10 0 0.0084
1 10 0 0.0084
-3 0 7 0.0869
2 1 7 0.0606

_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.017
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
3.2673 -1.4958 -6.8455 -0.7494 -0.3100 0.5850
-5.9439 0.4315 -1.4053 0.7727 0.3212 0.5475
5.9439 -0.4315 1.4053 -0.7727 -0.3212 -0.5475
-1.0197 -9.9866 0.0244 0.4205 -0.9099 0.1618
1.0197 9.9866 -0.0244 -0.4205 0.9099 -0.1618
-2.9884 0.0092 6.9787 0.7565 0.1544 -0.6041
2.0252 0.9868 6.9719 0.0118 0.0102 -0.9423

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12556
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.141
_diffrn_reflns_theta_min         4.576
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9806
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -13.00   1.00   30.00    --  -38.50 -57.00-120.00   89
  2  ω   -109.00 -20.00   1.00   30.00    --  -38.50 -38.00  60.00   89
  3  ω    -90.00 -15.00   1.00   30.00    --  -38.50 -57.00 -30.00   75
  4  ω   -121.00 -92.00   1.00   30.00    --  -38.50 178.00-150.00   29
  5  ω    -28.00  44.00   1.00   30.00    --   42.95 -38.00-180.00   72
  6  ω     86.00 124.00   1.00   30.00    --   42.95 178.00 -90.00   38
  7  ω     98.00 165.00   1.00  120.00    --  109.03 125.00  90.00   67
  8  ω     55.00 126.00   1.00  120.00    --  109.03 -30.00  60.00   71
  9  ω     88.00 178.00   1.00  120.00    --  109.03  30.00-180.00   90
 10  ω     41.00  95.00   1.00  120.00    --  109.03 -45.00 -60.00   54
 11  ω    106.00 175.00   1.00  120.00    --  109.03  45.00-120.00   69
 12  ω     93.00 151.00   1.00  120.00    --  109.03  30.00 120.00   58
 13  ω     64.00 112.00   1.00  120.00    --  109.03 -30.00 -30.00   48
 14  ω     79.00 120.00   1.00  120.00    --  109.03-125.00  30.00   41
 15  ω     38.00  86.00   1.00  120.00    --  109.03 -94.00-150.00   48
 16  ω     89.00 118.00   1.00  120.00    --  109.03-125.00-120.00   29
 17  ω    121.00 177.00   1.00  120.00    --  109.03 125.00  30.00   56
 18  ω     96.00 144.00   1.00  120.00    --  109.03 125.00-120.00   48
 19  ω     38.00 138.00   1.00  120.00    --  109.03 -77.00  30.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1431302000
_diffrn_orient_matrix_UB_12      -0.0273787000
_diffrn_orient_matrix_UB_13      0.0471411000
_diffrn_orient_matrix_UB_21      -0.0474724000
_diffrn_orient_matrix_UB_22      0.0959626000
_diffrn_orient_matrix_UB_23      0.0016644000
_diffrn_orient_matrix_UB_31      -0.0657048000
_diffrn_orient_matrix_UB_32      -0.0097702000
_diffrn_orient_matrix_UB_33      -0.1146881000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2780
_reflns_number_total             3631
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.30a (Agilent, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.026
_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)+(0.0431P)²+0.5803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1109
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_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 0.37937(6) 0.75876(4) 0.71141(4) 0.02311(14) Uani 1 1 d . . . . .
F1 F 0.42658(13) 0.70170(8) 0.81414(10) 0.0302(3) Uani 1 1 d . . . . .
C1 C 0.2579(2) 0.84457(14) 0.76199(17) 0.0240(4) Uani 1 1 d . . . . .
C2 C 0.1716(2) 0.89833(14) 0.69401(17) 0.0249(4) Uani 1 1 d . . . . .
C3 C 0.0908(2) 0.96589(14) 0.73769(18) 0.0282(5) Uani 1 1 d . . . . .
H3 H 0.035(3) 1.0038(18) 0.687(2) 0.031(7) Uiso 1 1 d . . . . .
C4 C 0.0921(2) 0.97901(15) 0.84733(19) 0.0312(5) Uani 1 1 d . . . . .
H4 H 0.033(3) 1.0281(19) 0.877(2) 0.037(7) Uiso 1 1 d . . . . .
C5 C 0.1737(3) 0.92577(16) 0.91515(19) 0.0325(5) Uani 1 1 d . . . . .
H5 H 0.177(3) 0.9336(18) 0.994(2) 0.036(7) Uiso 1 1 d . . . . .
C6 C 0.2559(2) 0.85984(15) 0.87279(18) 0.0281(5) Uani 1 1 d . . . . .
H6 H 0.311(3) 0.8220(18) 0.919(2) 0.032(7) Uiso 1 1 d . . . . .
C7 C 0.1629(2) 0.88392(13) 0.57902(18) 0.0258(4) Uani 1 1 d . . . . .
C8 C 0.1518(2) 0.87047(14) 0.48721(19) 0.0271(5) Uani 1 1 d . . . . .
H8 H 0.140(4) 0.859(2) 0.419(3) 0.052(9) Uiso 1 1 d . . . . .
C9 C 0.5431(2) 0.81160(14) 0.65901(16) 0.0257(4) Uani 1 1 d . . . . .
C10 C 0.6739(2) 0.76761(15) 0.64611(17) 0.0270(4) Uani 1 1 d . . . . .
C11 C 0.7905(2) 0.81035(15) 0.60247(18) 0.0299(5) Uani 1 1 d . . . . .
H11 H 0.881(3) 0.7788(18) 0.592(2) 0.033(7) Uiso 1 1 d . . . . .
C12 C 0.7790(2) 0.89675(16) 0.57055(18) 0.0309(5) Uani 1 1 d . . . . .
H12 H 0.862(3) 0.9251(18) 0.539(2) 0.037(7) Uiso 1 1 d . . . . .
C13 C 0.6524(2) 0.94197(15) 0.58460(19) 0.0302(5) Uani 1 1 d . . . . .
H13 H 0.646(3) 1.003(2) 0.566(2) 0.039(7) Uiso 1 1 d . . . . .
C14 C 0.5368(2) 0.89952(15) 0.62863(18) 0.0277(4) Uani 1 1 d . . . . .
H14 H 0.450(3) 0.9322(17) 0.639(2) 0.033(7) Uiso 1 1 d . . . . .
C15 C 0.6929(2) 0.67725(16) 0.67885(17) 0.0285(5) Uani 1 1 d . . . . .
C16 C 0.7154(2) 0.60585(17) 0.70516(19) 0.0328(5) Uani 1 1 d . . . . .
H16 H 0.732(3) 0.550(2) 0.726(2) 0.046(8) Uiso 1 1 d . . . . .
C17 C 0.2911(2) 0.68863(13) 0.60599(17) 0.0248(4) Uani 1 1 d . . . . .
C18 C 0.1589(2) 0.64759(14) 0.62496(17) 0.0261(4) Uani 1 1 d . . . . .
C19 C 0.0832(2) 0.60645(15) 0.54105(19) 0.0313(5) Uani 1 1 d . . . . .
H19 H -0.011(3) 0.5789(18) 0.557(2) 0.035(7) Uiso 1 1 d . . . . .
C20 C 0.1371(3) 0.60406(15) 0.43915(19) 0.0324(5) Uani 1 1 d . . . . .
H20 H 0.088(3) 0.5777(18) 0.381(2) 0.034(7) Uiso 1 1 d . . . . .
C21 C 0.2693(3) 0.64087(15) 0.41973(19) 0.0322(5) Uani 1 1 d . . . . .
H21 H 0.306(3) 0.6399(18) 0.345(2) 0.034(7) Uiso 1 1 d . . . . .
C22 C 0.3449(2) 0.68304(15) 0.50328(18) 0.0283(5) Uani 1 1 d . . . . .
H22 H 0.438(3) 0.7117(16) 0.486(2) 0.027(6) Uiso 1 1 d . . . . .
C23 C 0.1027(2) 0.64803(15) 0.7320(2) 0.0306(5) Uani 1 1 d . . . . .
C24 C 0.0605(3) 0.64787(17) 0.8189(2) 0.0368(5) Uani 1 1 d . . . . .
H24 H 0.026(4) 0.648(2) 0.891(3) 0.056(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 F1 1.5989(13) . ?
Si1 C1 1.865(2) . ?
Si1 C9 1.872(2) . ?
Si1 C17 1.868(2) . ?
C1 C2 1.415(3) . ?
C1 C6 1.398(3) . ?
C2 C3 1.405(3) . ?
C2 C7 1.447(3) . ?
C3 H3 0.99(3) . ?
C3 C4 1.378(3) . ?
C4 H4 1.01(3) . ?
C4 C5 1.386(4) . ?
C5 H5 0.99(3) . ?
C5 C6 1.387(3) . ?
C6 H6 0.96(3) . ?
C7 C8 1.161(3) . ?
C8 H8 0.87(3) . ?
C9 C10 1.414(3) . ?
C9 C14 1.403(3) . ?
C10 C11 1.400(3) . ?
C10 C15 1.456(3) . ?
C11 H11 0.99(3) . ?
C11 C12 1.388(3) . ?
C12 H12 0.99(3) . ?
C12 C13 1.391(3) . ?
C13 H13 0.97(3) . ?
C13 C14 1.393(3) . ?
C14 H14 0.97(3) . ?
C15 C16 1.162(4) . ?
C16 H16 0.90(3) . ?
C17 C18 1.417(3) . ?
C17 C22 1.392(3) . ?
C18 C19 1.393(3) . ?
C18 C23 1.449(3) . ?
C19 H19 1.01(3) . ?
C19 C20 1.381(4) . ?
C20 H20 0.94(3) . ?
C20 C21 1.390(4) . ?
C21 H21 1.01(3) . ?
C21 C22 1.396(3) . ?
C22 H22 1.00(3) . ?
C23 C24 1.163(4) . ?
C24 H24 0.96(3) . ?

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
F1 Si1 C1 105.84(9) . . ?
F1 Si1 C9 107.98(8) . . ?
F1 Si1 C17 110.38(8) . . ?
C1 Si1 C9 109.15(10) . . ?
C1 Si1 C17 112.57(9) . . ?
C17 Si1 C9 110.72(9) . . ?
C2 C1 Si1 123.61(16) . . ?
C6 C1 Si1 118.69(16) . . ?
C6 C1 C2 117.6(2) . . ?
C1 C2 C7 120.84(19) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 C7 118.9(2) . . ?
C2 C3 H3 118.0(15) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 121.7(15) . . ?
C3 C4 H4 118.7(16) . . ?
C3 C4 C5 120.1(2) . . ?
C5 C4 H4 121.2(16) . . ?
C4 C5 H5 122.0(16) . . ?
C4 C5 C6 120.1(2) . . ?
C6 C5 H5 117.8(16) . . ?
C1 C6 H6 117.6(16) . . ?
C5 C6 C1 121.6(2) . . ?
C5 C6 H6 120.8(16) . . ?
C8 C7 C2 177.6(2) . . ?
C7 C8 H8 177(2) . . ?
C10 C9 Si1 123.81(17) . . ?
C14 C9 Si1 118.94(16) . . ?
C14 C9 C10 117.2(2) . . ?
C9 C10 C15 121.4(2) . . ?
C11 C10 C9 120.8(2) . . ?
C11 C10 C15 117.8(2) . . ?
C10 C11 H11 120.2(16) . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.4(16) . . ?
C11 C12 H12 118.8(17) . . ?
C11 C12 C13 120.0(2) . . ?
C13 C12 H12 121.2(17) . . ?
C12 C13 H13 119.7(17) . . ?
C12 C13 C14 119.6(2) . . ?
C14 C13 H13 120.6(17) . . ?
C9 C14 H14 119.5(16) . . ?
C13 C14 C9 122.0(2) . . ?
C13 C14 H14 118.5(16) . . ?
C16 C15 C10 176.5(2) . . ?
C15 C16 H16 180(2) . . ?
C18 C17 Si1 120.53(16) . . ?
C22 C17 Si1 120.93(16) . . ?
C22 C17 C18 118.2(2) . . ?
C17 C18 C23 119.9(2) . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 C23 119.9(2) . . ?
C18 C19 H19 117.8(15) . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 121.8(15) . . ?
C19 C20 H20 122.2(17) . . ?
C19 C20 C21 120.4(2) . . ?
C21 C20 H20 117.5(17) . . ?
C20 C21 H21 119.2(16) . . ?
C20 C21 C22 119.4(2) . . ?
C22 C21 H21 121.3(16) . . ?
C17 C22 C21 121.4(2) . . ?
C17 C22 H22 121.0(15) . . ?
C21 C22 H22 117.6(15) . . ?
C24 C23 C18 178.5(3) . . ?
C23 C24 H24 179(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 C1 C2 C3 -175.23(16) . . . . ?
Si1 C1 C2 C7 5.9(3) . . . . ?
Si1 C1 C6 C5 176.50(17) . . . . ?
Si1 C9 C10 C11 177.48(17) . . . . ?
Si1 C9 C10 C15 -3.4(3) . . . . ?
Si1 C9 C14 C13 -177.13(18) . . . . ?
Si1 C17 C18 C19 170.24(17) . . . . ?
Si1 C17 C18 C23 -10.0(3) . . . . ?
Si1 C17 C22 C21 -170.91(17) . . . . ?
F1 Si1 C1 C2 -167.59(17) . . . . ?
F1 Si1 C1 C6 15.42(19) . . . . ?
F1 Si1 C9 C10 44.9(2) . . . . ?
F1 Si1 C9 C14 -136.25(16) . . . . ?
F1 Si1 C17 C18 65.49(18) . . . . ?
F1 Si1 C17 C22 -121.60(17) . . . . ?
C1 Si1 C9 C10 159.52(17) . . . . ?
C1 Si1 C9 C14 -21.6(2) . . . . ?
C1 Si1 C17 C18 -52.52(19) . . . . ?
C1 Si1 C17 C22 120.39(18) . . . . ?
C1 C2 C3 C4 -1.6(3) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C4 C5 C6 C1 -0.7(3) . . . . ?
C6 C1 C2 C3 1.8(3) . . . . ?
C6 C1 C2 C7 -177.11(19) . . . . ?
C7 C2 C3 C4 177.3(2) . . . . ?
C9 Si1 C1 C2 76.42(19) . . . . ?
C9 Si1 C1 C6 -100.57(18) . . . . ?
C9 Si1 C17 C18 -175.00(16) . . . . ?
C9 Si1 C17 C22 -2.1(2) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C10 C9 C14 C13 1.8(3) . . . . ?
C10 C11 C12 C13 1.8(3) . . . . ?
C11 C12 C13 C14 -1.4(3) . . . . ?
C12 C13 C14 C9 -0.4(3) . . . . ?
C14 C9 C10 C11 -1.4(3) . . . . ?
C14 C9 C10 C15 177.76(19) . . . . ?
C15 C10 C11 C12 -179.5(2) . . . . ?
C17 Si1 C1 C2 -46.9(2) . . . . ?
C17 Si1 C1 C6 136.07(17) . . . . ?
C17 Si1 C9 C10 -76.03(19) . . . . ?
C17 Si1 C9 C14 102.81(18) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
C18 C17 C22 C21 2.2(3) . . . . ?
C18 C19 C20 C21 1.6(4) . . . . ?
C19 C20 C21 C22 -2.3(4) . . . . ?
C20 C21 C22 C17 0.4(3) . . . . ?
C22 C17 C18 C19 -2.9(3) . . . . ?
C22 C17 C18 C23 176.9(2) . . . . ?
C23 C18 C19 C20 -178.7(2) . . . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.302
_oxdiff_exptl_absorpt_empirical_full_min 0.713
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_toma42_7
_database_code_depnum_ccdc_archive 'CCDC 1512909'
_audit_update_record             
;
2016-10-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2015-06-29
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H30 Cl3 F Si4'
_chemical_formula_sum            'C24 H30 Cl3 F Si4'
_chemical_formula_weight         556.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H30 Cl3 F Si4'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8156(11)
_cell_length_b                   9.6417(12)
_cell_length_c                   17.3878(16)
_cell_angle_alpha                102.500(9)
_cell_angle_beta                 91.619(9)
_cell_angle_gamma                97.127(10)
_cell_volume                     1429.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11737
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.1650
_cell_measurement_theta_min      4.6950
_exptl_absorpt_coefficient_mu    4.656
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.30a (Agilent, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             580.0
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0050
0 0 -1 0.0050
5 -3 4 0.0359
4 2 6 0.0441
-1 6 2 0.0672
-5 1 -5 0.0384
3 -5 1 0.0648

_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.01
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
-0.0023 0.0023 0.9975 -0.0710 -0.0077 -0.0558
0.0023 -0.0023 -0.9975 0.0710 0.0077 0.0558
4.9197 -3.1553 4.2229 -0.1653 0.8930 -0.4186
3.9606 1.8581 5.5593 -0.0445 0.2473 -0.9679
-0.7241 5.7783 1.9878 0.1314 -0.7013 -0.7007
-4.9010 0.6549 -5.4288 0.1146 -0.6228 0.7740
3.0106 -4.9868 1.0614 -0.1611 0.8743 0.1835

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25090
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.993
_diffrn_reflns_theta_min         2.607
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9854
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -66.00   1.00    4.67    --  -38.50 -77.00   0.00   36
  2  ω    -55.00  33.00   1.00    4.67    --  -38.50  38.00  30.00   88
  3  ω    -85.00  -9.00   1.00    4.67    --  -38.50 -19.00-180.00   76
  4  ω    -35.00  -8.00   1.00    4.67    --  -38.50 -77.00   0.00   27
  5  ω     15.00  57.00   1.00    4.67    --   43.20  77.00 -30.00   42
  6  ω     28.00  59.00   1.00    4.67    --   43.20  38.00  30.00   31
  7  ω     15.00 114.00   1.00    4.67    --   43.20  77.00  90.00   99
  8  ω     85.00 113.00   1.00    4.67    --   43.20  38.00  30.00   28
  9  ω     11.00  38.00   1.00    4.67    --   43.20  84.00-106.60   27
 10  ω     13.00  66.00   1.00    4.67    --   43.20  77.00-180.00   53
 11  ω     57.00 126.00   1.00    4.67    --   43.20 178.00   0.00   69
 12  ω     62.00 109.00   1.00    4.67    --   43.20  57.00 -60.00   47
 13  ω     73.00 114.00   1.00    4.67    --   43.20  77.00 -30.00   41
 14  ω     58.00 127.00   1.00    4.67    --   43.20 178.00-180.00   69
 15  ω     20.00  60.00   1.00    4.67    --   43.20  57.00 -60.00   40
 16  ω     57.00 101.00   1.00    4.67    --   43.20 178.00 -90.00   44
 17  ω     18.00  51.00   1.00    4.67    --   43.20  57.00  60.00   33
 18  ω     62.00 108.00   1.00    4.67    --   43.20  57.00  60.00   46
 19  ω     46.00 120.00   1.00   18.68    --  111.00-125.00 120.00   74
 20  ω     95.00 122.00   1.00   18.68    --  111.00-125.00 -90.00   27
 21  ω     85.00 161.00   1.00   18.68    --  111.00  61.00-120.00   76
 22  ω    115.00 178.00   1.00   18.68    --  111.00  77.00  60.00   63
 23  ω     42.00  67.00   1.00   18.68    --  111.00-125.00   0.00   25
 24  ω     85.00 163.00   1.00   18.68    --  111.00  61.00 150.00   78
 25  ω     80.00 120.00   1.00   18.68    --  111.00-125.00   0.00   40
 26  ω     85.00 112.00   1.00   18.68    --  111.00  61.00  60.00   27
 27  ω     81.00 108.00   1.00   18.68    --  111.00  77.00  60.00   27
 28  ω     86.00 111.00   1.00   18.68    --  111.00  61.00   0.00   25
 29  ω     88.00 178.00   1.00   18.68    --  111.00  46.00-153.71   90
 30  ω     81.00 108.00   1.00   18.68    --  111.00  77.00 -60.00   27
 31  ω    137.00 162.00   1.00   18.68    --  111.00  61.00 120.00   25
 32  ω     85.00 132.00   1.00   18.68    --  111.00  61.00 120.00   47
 33  ω     58.00 141.00   1.00   18.68    --  111.00 -77.00-180.00   83
 34  ω     32.00  83.00   1.00   18.68    --  111.00 -94.00-180.00   51
 35  ω     81.00 108.00   1.00   18.68    --  111.00  77.00 -90.00   27
 36  ω     85.00 111.00   1.00   18.68    --  111.00  61.00-180.00   26
 37  ω     84.00 178.00   1.00   18.68    --  111.00  68.00 -25.06   94
 38  ω    132.00 160.00   1.00   18.68    --  111.00  77.00-180.00   28
 39  ω     81.00 107.00   1.00   18.68    --  111.00  77.00-180.00   26
 40  ω     31.00 107.00   1.00   18.68    --  111.00 -94.00 120.00   76
 41  ω     86.00 112.00   1.00   18.68    --  111.00  61.00 -30.00   26
 42  ω     81.00 169.00   1.00   18.68    --  111.00  77.00 120.00   88
 43  ω     81.00 107.00   1.00   18.68    --  111.00  77.00  30.00   26
 44  ω     81.00 107.00   1.00   18.68    --  111.00  77.00  90.00   26
 45  ω     81.00 108.00   1.00   18.68    --  111.00  77.00 150.00   27
 46  ω    137.00 175.00   1.00   18.68    --  111.00  77.00 150.00   38
 47  ω     82.00 130.00   1.00   18.68    --  111.00  77.00   0.00   48
 48  ω     85.00 112.00   1.00   18.68    --  111.00  61.00 -60.00   27
 49  ω     89.00 116.00   1.00   18.68    --  111.00  45.00  90.00   27
 50  ω     85.00 177.00   1.00   18.68    --  111.00  61.00 -90.00   92
 51  ω     81.00 107.00   1.00   18.68    --  111.00  77.00 -30.00   26
 52  ω     91.00 135.00   1.00   18.68    --  111.00  45.00-120.00   44
 53  ω     81.00 107.00   1.00   18.68    --  111.00  77.00-120.00   26
 54  ω     41.00  74.00   1.00   18.68    --  111.00-125.00 -90.00   33
 55  ω    129.00 157.00   1.00   18.68    --  111.00  61.00  90.00   28
 56  ω     85.00 111.00   1.00   18.68    --  111.00  61.00  90.00   26
 57  ω     44.00 136.00   1.00   18.68    --  111.00 -61.00 -60.00   92
 58  ω     85.00 178.00   1.00   18.68    --  111.00  61.00  30.00   93
 59  ω     87.00 177.00   1.00   18.68    --  111.00  53.00 -43.68   90
 60  ω     83.00 109.00   1.00   18.68    --  111.00  67.00-148.07   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0627668000
_diffrn_orient_matrix_UB_12      0.0550688000
_diffrn_orient_matrix_UB_13      -0.0711252000
_diffrn_orient_matrix_UB_21      0.1212490000
_diffrn_orient_matrix_UB_22      -0.1036715000
_diffrn_orient_matrix_UB_23      -0.0072499000
_diffrn_orient_matrix_UB_31      -0.1114280000
_diffrn_orient_matrix_UB_32      -0.1159724000
_diffrn_orient_matrix_UB_33      -0.0559565000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4877
_reflns_number_total             5612
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.30a (Agilent, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.724
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5612
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0541P)²+0.8390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1001
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cl1 Cl 1.07273(7) 0.68816(7) 0.92160(3) 0.04032(15) Uani 1 1 d D . . . .
Cl2A Cl 1.17320(8) 0.96291(9) 0.60469(4) 0.0385(2) Uani 0.922(3) 1 d D . P A 1
Cl2B Cl 1.053(3) 0.923(3) 0.7739(10) 0.0261(10) Uani 0.078(3) 1 d D . P A 2
Cl3A Cl 0.83168(11) 0.37880(13) 0.58269(6) 0.0255(2) Uani 0.782(3) 1 d D . P B
1
Cl3B Cl 0.8831(5) 0.2486(5) 0.74844(18) 0.0373(11) Uani 0.218(3) 1 d . . P B 2
Si1 Si 0.73121(6) 0.65033(5) 0.74320(3) 0.01705(12) Uani 1 1 d . . . . .
Si2 Si 0.84707(8) 0.69362(7) 0.95291(3) 0.03300(15) Uani 1 1 d D . . . .
Si3 Si 1.06280(6) 0.81267(6) 0.66125(3) 0.02213(13) Uani 1 1 d D . . . .
Si4 Si 0.73294(6) 0.26523(6) 0.65958(3) 0.02143(13) Uani 1 1 d D . . . .
F1 F 0.89044(13) 0.59308(12) 0.75867(6) 0.0219(2) Uani 1 1 d . . . . .
C1 C 0.7112(2) 0.8081(2) 0.82519(12) 0.0220(4) Uani 1 1 d . . . . .
C2 C 0.7571(3) 0.8253(2) 0.90604(12) 0.0278(4) Uani 1 1 d . . . . .
C3 C 0.7298(3) 0.9513(3) 0.95827(14) 0.0375(5) Uani 1 1 d . . . . .
H3 H 0.7617 0.9655 1.0124 0.045 Uiso 1 1 calc R U . . .
C4 C 0.6581(3) 1.0563(3) 0.93409(15) 0.0394(6) Uani 1 1 d . . . . .
H4 H 0.6411 1.1401 0.9713 0.047 Uiso 1 1 calc R U . . .
C5 C 0.6116(3) 1.0380(3) 0.85570(14) 0.0348(5) Uani 1 1 d . . . . .
H5 H 0.5608 1.1081 0.8385 0.042 Uiso 1 1 calc R U . . .
C6 C 0.6402(3) 0.9157(2) 0.80219(13) 0.0280(4) Uani 1 1 d . . . . .
H6 H 0.6104 0.9048 0.7481 0.034 Uiso 1 1 calc R U . . .
C7 C 0.7491(3) 0.5075(3) 0.92485(15) 0.0418(6) Uani 1 1 d D . . . .
H7A H 0.7570 0.4699 0.8683 0.063 Uiso 1 1 calc R U . . .
H7B H 0.6410 0.5061 0.9367 0.063 Uiso 1 1 calc R U . . .
H7C H 0.7974 0.4478 0.9547 0.063 Uiso 1 1 calc R U . . .
C8 C 0.8624(4) 0.7552(3) 1.06182(14) 0.0523(8) Uani 1 1 d D . . . .
H8A H 0.9120 0.6872 1.0851 0.078 Uiso 1 1 calc R U . . .
H8B H 0.7599 0.7611 1.0815 0.078 Uiso 1 1 calc R U . . .
H8C H 0.9237 0.8500 1.0765 0.078 Uiso 1 1 calc R U . . .
C9 C 0.7347(2) 0.6996(2) 0.64493(11) 0.0173(4) Uani 1 1 d . . . . .
C10 C 0.8653(2) 0.7602(2) 0.61177(11) 0.0179(4) Uani 1 1 d . . . . .
C11 C 0.8503(2) 0.7742(2) 0.53358(12) 0.0225(4) Uani 1 1 d . . . . .
H11 H 0.9373 0.8127 0.5103 0.027 Uiso 1 1 calc R U . . .
C12 C 0.7127(3) 0.7337(2) 0.48895(12) 0.0263(4) Uani 1 1 d . . . . .
H12 H 0.7068 0.7431 0.4357 0.032 Uiso 1 1 calc R U . . .
C13 C 0.5845(2) 0.6797(2) 0.52212(12) 0.0250(4) Uani 1 1 d . . . . .
H13 H 0.4889 0.6550 0.4927 0.030 Uiso 1 1 calc R U . . .
C14 C 0.5969(2) 0.6619(2) 0.59922(12) 0.0219(4) Uani 1 1 d . . . . .
H14 H 0.5088 0.6229 0.6215 0.026 Uiso 1 1 calc R U . . .
C15A C 1.0759(9) 0.9081(9) 0.7650(3) 0.0261(10) Uani 0.922(3) 1 d D . P A 1
H15A H 1.1829 0.9465 0.7814 0.039 Uiso 0.922(3) 1 calc R U P A 1
H15B H 1.0378 0.8417 0.7978 0.039 Uiso 0.922(3) 1 calc R U P A 1
H15C H 1.0139 0.9870 0.7715 0.039 Uiso 0.922(3) 1 calc R U P A 1
C15B C 1.199(5) 0.920(5) 0.611(3) 0.0385(2) Uani 0.078(3) 1 d D . P A 2
H15D H 1.1467 0.9386 0.5643 0.058 Uiso 0.078(3) 1 calc R U P A 2
H15E H 1.2848 0.8668 0.5943 0.058 Uiso 0.078(3) 1 calc R U P A 2
H15F H 1.2377 1.0111 0.6470 0.058 Uiso 0.078(3) 1 calc R U P A 2
C16 C 1.1752(3) 0.6599(3) 0.64668(15) 0.0350(5) Uani 1 1 d D . . . .
H16A H 1.1780 0.6186 0.5901 0.052 Uiso 1 1 calc R U . . .
H16B H 1.1272 0.5867 0.6729 0.052 Uiso 1 1 calc R U . . .
H16C H 1.2798 0.6934 0.6693 0.052 Uiso 1 1 calc R U . . .
C17 C 0.5726(2) 0.5028(2) 0.74440(11) 0.0192(4) Uani 1 1 d . . . . .
C18 C 0.5735(2) 0.3553(2) 0.71012(11) 0.0189(4) Uani 1 1 d . . . . .
C19 C 0.4443(2) 0.2597(2) 0.71704(12) 0.0232(4) Uani 1 1 d . . . . .
H19 H 0.4438 0.1605 0.6948 0.028 Uiso 1 1 calc R U . . .
C20 C 0.3166(2) 0.3043(3) 0.75514(13) 0.0288(5) Uani 1 1 d . . . . .
H20 H 0.2309 0.2364 0.7589 0.035 Uiso 1 1 calc R U . . .
C21 C 0.3152(2) 0.4477(3) 0.78736(14) 0.0304(5) Uani 1 1 d . . . . .
H21 H 0.2280 0.4798 0.8128 0.036 Uiso 1 1 calc R U . . .
C22 C 0.4425(2) 0.5451(2) 0.78226(13) 0.0256(4) Uani 1 1 d . . . . .
H22 H 0.4412 0.6437 0.8053 0.031 Uiso 1 1 calc R U . . .
C23A C 0.8906(7) 0.2440(6) 0.7285(3) 0.0255(2) Uani 0.782(3) 1 d D . P B 1
H23A H 0.9620 0.1854 0.6989 0.038 Uiso 0.782(3) 1 calc R U P B 1
H23B H 0.8474 0.1969 0.7690 0.038 Uiso 0.782(3) 1 calc R U P B 1
H23C H 0.9452 0.3386 0.7536 0.038 Uiso 0.782(3) 1 calc R U P B 1
C23B C 0.847(2) 0.368(2) 0.5970(12) 0.0255(2) Uani 0.218(3) 1 d D . P B 2
H23D H 0.7786 0.3920 0.5579 0.038 Uiso 0.218(3) 1 calc R U P B 2
H23E H 0.9216 0.3101 0.5700 0.038 Uiso 0.218(3) 1 calc R U P B 2
H23F H 0.9012 0.4567 0.6303 0.038 Uiso 0.218(3) 1 calc R U P B 2
C24 C 0.6546(3) 0.0855(2) 0.59853(13) 0.0281(4) Uani 1 1 d D . . . .
H24A H 0.5679 0.0950 0.5643 0.042 Uiso 1 1 calc R U . . .
H24B H 0.6200 0.0216 0.6332 0.042 Uiso 1 1 calc R U . . .
H24C H 0.7345 0.0456 0.5660 0.042 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Si2 2.0813(10) . ?
Cl2A Si3 2.0816(9) . ?
Cl2B Si3 2.025(14) . ?
Cl3A Si4 2.0511(10) . ?
Cl3B Si4 2.051(4) . ?
Si1 F1 1.6070(12) . ?
Si1 C1 1.876(2) . ?
Si1 C9 1.8698(19) . ?
Si1 C17 1.871(2) . ?
Si2 C2 1.889(2) . ?
Si2 C7 1.848(3) . ?
Si2 C8 1.854(3) . ?
Si3 C10 1.880(2) . ?
Si3 C15A 1.833(5) . ?
Si3 C15B 1.851(15) . ?
Si3 C16 1.852(2) . ?
Si4 C18 1.882(2) . ?
Si4 C23A 1.868(5) . ?
Si4 C23B 1.860(13) . ?
Si4 C24 1.863(2) . ?
C1 C2 1.420(3) . ?
C1 C6 1.398(3) . ?
C2 C3 1.402(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.420(3) . ?
C9 C14 1.397(3) . ?
C10 C11 1.399(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(3) . ?
C14 H14 0.9500 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.420(3) . ?
C17 C22 1.399(3) . ?
C18 C19 1.399(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(3) . ?
C22 H22 0.9500 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Si1 C1 108.45(8) . . ?
F1 Si1 C9 107.89(7) . . ?
F1 Si1 C17 107.93(8) . . ?
C9 Si1 C1 111.90(9) . . ?
C9 Si1 C17 111.15(9) . . ?
C17 Si1 C1 109.41(9) . . ?
C2 Si2 Cl1 110.02(8) . . ?
C7 Si2 Cl1 106.98(10) . . ?
C7 Si2 C2 114.54(11) . . ?
C7 Si2 C8 109.91(14) . . ?
C8 Si2 Cl1 104.27(12) . . ?
C8 Si2 C2 110.56(12) . . ?
C10 Si3 Cl2A 105.87(6) . . ?
C10 Si3 Cl2B 110.7(7) . . ?
C15A Si3 Cl2A 103.3(3) . . ?
C15A Si3 C10 116.8(2) . . ?
C15A Si3 C16 110.9(3) . . ?
C15B Si3 Cl2B 108.3(18) . . ?
C15B Si3 C10 115.1(15) . . ?
C15B Si3 C16 93.5(17) . . ?
C16 Si3 Cl2A 106.90(9) . . ?
C16 Si3 Cl2B 116.2(7) . . ?
C16 Si3 C10 112.05(10) . . ?
C18 Si4 Cl3A 110.98(7) . . ?
C18 Si4 Cl3B 105.66(11) . . ?
C23A Si4 Cl3A 106.71(17) . . ?
C23A Si4 C18 114.11(17) . . ?
C23B Si4 Cl3B 105.5(7) . . ?
C23B Si4 C18 115.3(7) . . ?
C23B Si4 C24 109.0(8) . . ?
C24 Si4 Cl3A 105.92(8) . . ?
C24 Si4 Cl3B 111.39(16) . . ?
C24 Si4 C18 109.83(10) . . ?
C24 Si4 C23A 108.9(2) . . ?
C2 C1 Si1 126.61(16) . . ?
C6 C1 Si1 114.64(16) . . ?
C6 C1 C2 118.74(19) . . ?
C1 C2 Si2 127.14(16) . . ?
C3 C2 Si2 115.26(17) . . ?
C3 C2 C1 117.6(2) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.6(2) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(2) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 H6 118.8 . . ?
C5 C6 C1 122.3(2) . . ?
C5 C6 H6 118.8 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Si1 125.99(14) . . ?
C14 C9 Si1 115.17(14) . . ?
C14 C9 C10 118.66(17) . . ?
C9 C10 Si3 125.76(14) . . ?
C11 C10 Si3 116.11(14) . . ?
C11 C10 C9 117.99(18) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.19(19) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.78(18) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.21(19) . . ?
C14 C13 H13 120.4 . . ?
C9 C14 H14 118.9 . . ?
C13 C14 C9 122.11(19) . . ?
C13 C14 H14 118.9 . . ?
Si3 C15A H15A 109.5 . . ?
Si3 C15A H15B 109.5 . . ?
Si3 C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
Si3 C15B H15D 109.5 . . ?
Si3 C15B H15E 109.5 . . ?
Si3 C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Si1 125.78(14) . . ?
C22 C17 Si1 115.68(16) . . ?
C22 C17 C18 118.54(18) . . ?
C17 C18 Si4 128.43(14) . . ?
C19 C18 Si4 113.61(15) . . ?
C19 C18 C17 117.87(17) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 C18 122.5(2) . . ?
C20 C19 H19 118.8 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.5(2) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(2) . . ?
C22 C21 H21 120.3 . . ?
C17 C22 H22 118.9 . . ?
C21 C22 C17 122.2(2) . . ?
C21 C22 H22 118.9 . . ?
Si4 C23A H23A 109.5 . . ?
Si4 C23A H23B 109.5 . . ?
Si4 C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
Si4 C23B H23D 109.5 . . ?
Si4 C23B H23E 109.5 . . ?
Si4 C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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
Cl1 Si2 C2 C1 72.8(2) . . . . ?
Cl1 Si2 C2 C3 -109.14(18) . . . . ?
Cl2A Si3 C10 C9 -157.89(15) . . . . ?
Cl2A Si3 C10 C11 26.53(16) . . . . ?
Cl2B Si3 C10 C9 -45.6(9) . . . . ?
Cl2B Si3 C10 C11 138.8(9) . . . . ?
Cl3A Si4 C18 C17 -45.06(18) . . . . ?
Cl3A Si4 C18 C19 138.45(13) . . . . ?
Cl3B Si4 C18 C17 77.9(2) . . . . ?
Cl3B Si4 C18 C19 -98.59(19) . . . . ?
Si1 C1 C2 Si2 -1.1(3) . . . . ?
Si1 C1 C2 C3 -179.13(18) . . . . ?
Si1 C1 C6 C5 177.90(19) . . . . ?
Si1 C9 C10 Si3 -3.0(3) . . . . ?
Si1 C9 C10 C11 172.47(14) . . . . ?
Si1 C9 C14 C13 -174.24(16) . . . . ?
Si1 C17 C18 Si4 3.4(3) . . . . ?
Si1 C17 C18 C19 179.81(14) . . . . ?
Si1 C17 C22 C21 179.53(17) . . . . ?
Si2 C2 C3 C4 -177.0(2) . . . . ?
Si3 C10 C11 C12 177.23(16) . . . . ?
Si4 C18 C19 C20 177.54(16) . . . . ?
F1 Si1 C1 C2 -37.3(2) . . . . ?
F1 Si1 C1 C6 144.35(15) . . . . ?
F1 Si1 C9 C10 -35.06(18) . . . . ?
F1 Si1 C9 C14 139.90(14) . . . . ?
F1 Si1 C17 C18 -40.90(18) . . . . ?
F1 Si1 C17 C22 139.67(14) . . . . ?
C1 Si1 C9 C10 84.15(18) . . . . ?
C1 Si1 C9 C14 -100.88(16) . . . . ?
C1 Si1 C17 C18 -158.71(16) . . . . ?
C1 Si1 C17 C22 21.86(18) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
C2 C1 C6 C5 -0.6(3) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 -1.1(4) . . . . ?
C4 C5 C6 C1 1.6(4) . . . . ?
C6 C1 C2 Si2 177.25(17) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
C7 Si2 C2 C1 -47.8(2) . . . . ?
C7 Si2 C2 C3 130.3(2) . . . . ?
C8 Si2 C2 C1 -172.6(2) . . . . ?
C8 Si2 C2 C3 5.5(2) . . . . ?
C9 Si1 C1 C2 -156.16(18) . . . . ?
C9 Si1 C1 C6 25.46(19) . . . . ?
C9 Si1 C17 C18 77.22(18) . . . . ?
C9 Si1 C17 C22 -102.21(16) . . . . ?
C9 C10 C11 C12 1.3(3) . . . . ?
C10 C9 C14 C13 1.1(3) . . . . ?
C10 C11 C12 C13 1.1(3) . . . . ?
C11 C12 C13 C14 -2.3(3) . . . . ?
C12 C13 C14 C9 1.2(3) . . . . ?
C14 C9 C10 Si3 -177.83(14) . . . . ?
C14 C9 C10 C11 -2.3(3) . . . . ?
C15A Si3 C10 C9 -43.6(4) . . . . ?
C15A Si3 C10 C11 140.8(4) . . . . ?
C15B Si3 C10 C9 -168.9(19) . . . . ?
C15B Si3 C10 C11 15.6(19) . . . . ?
C16 Si3 C10 C9 85.93(18) . . . . ?
C16 Si3 C10 C11 -89.65(17) . . . . ?
C17 Si1 C1 C2 80.2(2) . . . . ?
C17 Si1 C1 C6 -98.17(17) . . . . ?
C17 Si1 C9 C10 -153.20(16) . . . . ?
C17 Si1 C9 C14 21.76(17) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
C18 C17 C22 C21 0.1(3) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C19 C20 C21 C22 -1.0(3) . . . . ?
C20 C21 C22 C17 0.8(3) . . . . ?
C22 C17 C18 Si4 -177.15(15) . . . . ?
C22 C17 C18 C19 -0.8(3) . . . . ?
C23A Si4 C18 C17 75.5(3) . . . . ?
C23A Si4 C18 C19 -101.0(2) . . . . ?
C23B Si4 C18 C17 -38.2(8) . . . . ?
C23B Si4 C18 C19 145.3(8) . . . . ?
C24 Si4 C18 C17 -161.84(17) . . . . ?
C24 Si4 C18 C19 21.66(17) . . . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.459
_oxdiff_exptl_absorpt_empirical_full_min 0.748
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_toma22_8
_database_code_depnum_ccdc_archive 'CCDC 1512910'
_audit_update_record             
;
2016-10-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2015-01-14
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'0.975(C24 H30 Br3 F Si4), 0.025(C24 H30 Br4 Si4)'
_chemical_formula_sum            'C24 H30 Br3.03 F0.97 Si4'
_chemical_formula_weight         691.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H20 Br3 F Si4'
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.21572(13)
_cell_length_b                   11.13196(15)
_cell_length_c                   13.90239(16)
_cell_angle_alpha                98.4221(10)
_cell_angle_beta                 103.5283(11)
_cell_angle_gamma                104.8703(12)
_cell_volume                     1449.33(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    63018
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.3210
_cell_measurement_theta_min      3.2940
_exptl_absorpt_coefficient_mu    6.933
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             689
_exptl_crystal_size_max          0.1705
_exptl_crystal_size_mid          0.1509
_exptl_crystal_size_min          0.0684
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            83630
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.952
_diffrn_reflns_theta_min         3.352
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9941
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -116.00   -5.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -19.0000  -30.0000 111

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  150.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega -122.00  -35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000 -178.0000 -180.0000 87

#__ type_ start__ end____ width___ exp.time_
  4 omega   18.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega   13.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000  150.0000 102

#__ type_ start__ end____ width___ exp.time_
  6 omega   13.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000  -30.0000 102

#__ type_ start__ end____ width___ exp.time_
  7 omega   13.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000  -60.0000 102

#__ type_ start__ end____ width___ exp.time_
  8 omega   23.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   38.0000  120.0000 91

#__ type_ start__ end____ width___ exp.time_
  9 omega   13.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
 10 omega   57.00  127.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988  178.0000  120.0000 70

#__ type_ start__ end____ width___ exp.time_
 11 omega   57.00  127.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988  178.0000  -60.0000 70

#__ type_ start__ end____ width___ exp.time_
 12 omega   13.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000   60.0000 102

#__ type_ start__ end____ width___ exp.time_
 13 omega   23.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   38.0000   30.0000 91

#__ type_ start__ end____ width___ exp.time_
 14 omega   85.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
 15 omega   31.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   30.0000 78

#__ type_ start__ end____ width___ exp.time_
 16 omega   82.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   71.0000 -177.7710 96

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00  141.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
 18 omega   89.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -120.0000 89

#__ type_ start__ end____ width___ exp.time_
 19 omega   81.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 97

#__ type_ start__ end____ width___ exp.time_
 20 omega   85.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
 21 omega   81.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 97

#__ type_ start__ end____ width___ exp.time_
 22 omega   81.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 97

#__ type_ start__ end____ width___ exp.time_
 23 omega   82.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   74.0000  -94.8217 96

#__ type_ start__ end____ width___ exp.time_
 24 omega   41.00  122.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  120.0000 81

#__ type_ start__ end____ width___ exp.time_
 25 omega   81.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 97

#__ type_ start__ end____ width___ exp.time_
 26 omega   85.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
 27 omega   85.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
 28 omega   81.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
 29 omega   85.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   90.0000 93

#__ type_ start__ end____ width___ exp.time_
 30 omega   41.00  122.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -30.0000 81

#__ type_ start__ end____ width___ exp.time_
 31 omega   82.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   72.0000   87.9235 96

#__ type_ start__ end____ width___ exp.time_
 32 omega   85.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
 33 omega   81.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
 34 omega   85.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
 35 omega   85.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 93

#__ type_ start__ end____ width___ exp.time_
 36 omega   85.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
 37 omega   81.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 97

#__ type_ start__ end____ width___ exp.time_
 38 omega   81.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 97

#__ type_ start__ end____ width___ exp.time_
 39 omega   36.00  143.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -84.0000 -127.0000 107

#__ type_ start__ end____ width___ exp.time_
 40 omega   81.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 97

#__ type_ start__ end____ width___ exp.time_
 41 omega   81.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 97

#__ type_ start__ end____ width___ exp.time_
 42 omega   31.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
 43 omega   85.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 93

#__ type_ start__ end____ width___ exp.time_
 44 omega   85.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
 45 omega   31.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
 46 omega   83.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   70.0000 -131.4605 95

#__ type_ start__ end____ width___ exp.time_
 47 omega   84.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   66.0000  -49.2386 94

#__ type_ start__ end____ width___ exp.time_
 48 omega   81.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   48.8980 97

#__ type_ start__ end____ width___ exp.time_
 49 omega   82.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   74.0000   22.5049 96

#__ type_ start__ end____ width___ exp.time_
 50 omega  -50.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000    0.0000 83

#__ type_ start__ end____ width___ exp.time_
 51 omega  -42.00  129.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988    0.0000 -150.0000 171

#__ type_ start__ end____ width___ exp.time_
 52 omega  -42.00  129.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988    0.0000 -180.0000 171

#__ type_ start__ end____ width___ exp.time_
 53 omega  -42.00  129.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988    0.0000  -90.0000 171

#__ type_ start__ end____ width___ exp.time_
 54 omega   23.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   38.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
 55 omega  -42.00  129.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988    0.0000    0.0000 171

#__ type_ start__ end____ width___ exp.time_
 56 omega   23.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   38.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
 57 omega   23.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   38.0000 -150.0000 91

#__ type_ start__ end____ width___ exp.time_
 58 omega  -42.00  129.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988    0.0000  -30.0000 171

#__ type_ start__ end____ width___ exp.time_
 59 omega   23.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   38.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
 60 omega   13.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000 -120.0000 102

#__ type_ start__ end____ width___ exp.time_
 61 omega  -42.00  129.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988    0.0000 -120.0000 171

#__ type_ start__ end____ width___ exp.time_
 62 omega  -42.00  129.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988    0.0000  -60.0000 171

#__ type_ start__ end____ width___ exp.time_
 63 omega   18.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
 64 omega   18.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
 65 omega   91.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   36.0000 -147.2912 87

#__ type_ start__ end____ width___ exp.time_
 66 omega   31.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  150.0000 78

#__ type_ start__ end____ width___ exp.time_
 67 omega   41.00   99.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
 68 omega   89.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   60.0000 89

#__ type_ start__ end____ width___ exp.time_
 69 omega   89.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   30.0000 89

#__ type_ start__ end____ width___ exp.time_
 70 omega   89.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000    0.0000 89

#__ type_ start__ end____ width___ exp.time_
 71 omega   90.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
 72 omega   89.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  -90.0000 89

#__ type_ start__ end____ width___ exp.time_
 73 omega   89.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -180.0000 89

#__ type_ start__ end____ width___ exp.time_
 74 omega   26.00  174.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000    0.0000    0.0000 148

#__ type_ start__ end____ width___ exp.time_
 75 omega   89.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  150.0000 89

#__ type_ start__ end____ width___ exp.time_
 76 omega   26.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000    0.0000  -30.0000 152

#__ type_ start__ end____ width___ exp.time_
 77 omega   41.00   99.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
 78 omega   81.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -180.0000 97

#__ type_ start__ end____ width___ exp.time_
 79 omega   90.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
 80 omega   26.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000    0.0000 -150.0000 152

#__ type_ start__ end____ width___ exp.time_
 81 omega   83.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   69.0000  116.1999 95

#__ type_ start__ end____ width___ exp.time_
 82 omega   26.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000    0.0000 -180.0000 152

#__ type_ start__ end____ width___ exp.time_
 83 omega   89.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  -30.0000 89

#__ type_ start__ end____ width___ exp.time_
 84 omega   88.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   47.0000    2.4272 90

#__ type_ start__ end____ width___ exp.time_
 85 omega   26.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000    0.0000 -120.0000 152

#__ type_ start__ end____ width___ exp.time_
 86 omega   26.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000    0.0000  -90.0000 152

#__ type_ start__ end____ width___ exp.time_
 87 omega   26.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000    0.0000  -60.0000 152

#__ type_ start__ end____ width___ exp.time_
 88 omega   90.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   38.0000  136.9449 88

#__ type_ start__ end____ width___ exp.time_
 89 omega   90.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  -30.0000 88

#__ type_ start__ end____ width___ exp.time_
 90 omega   41.00   99.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -30.0000 58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1518784000
_diffrn_orient_matrix_UB_12      -0.0915879000
_diffrn_orient_matrix_UB_13      -0.0389946000
_diffrn_orient_matrix_UB_21      0.0248406000
_diffrn_orient_matrix_UB_22      -0.0554907000
_diffrn_orient_matrix_UB_23      0.0955412000
_diffrn_orient_matrix_UB_31      -0.0528806000
_diffrn_orient_matrix_UB_32      0.1003746000
_diffrn_orient_matrix_UB_33      0.0547790000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5571
_reflns_number_total             5695
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXD, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.00036(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5695
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+1.5982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0632
_refine_special_details          
;
 Mixed crystal of two compounds 0.975(C24 H30 Br3 F Si4), 0.025(C24 H30 Br4 Si4)
;
_atom_sites_solution_hydrogens   difmap
_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
Br1 Br -0.16360(3) 0.49756(2) 0.82182(2) 0.03520(8) Uani 1 1 d . . . . .
Br2 Br 0.62253(2) 0.67690(2) 0.55372(2) 0.02580(7) Uani 1 1 d . . . . .
Br3 Br 0.06151(3) 1.24180(2) 0.63049(2) 0.03437(8) Uani 1 1 d . . . . .
Br4 Br 0.1357(17) 0.8144(12) 0.6292(12) 0.042(5) Uiso 0.0255(19) 1 d . . P A 2
Si1 Si 0.30095(5) 0.88619(5) 0.78045(4) 0.01396(11) Uani 1 1 d . . . . .
Si2 Si -0.01298(5) 0.63490(5) 0.76375(4) 0.01917(12) Uani 1 1 d . . . . .
Si3 Si 0.45046(5) 0.74734(5) 0.59457(4) 0.01725(11) Uani 1 1 d . . . . .
Si4 Si 0.24913(6) 1.17816(5) 0.69658(4) 0.01925(12) Uani 1 1 d . . . . .
F1 F 0.19115(16) 0.82682(11) 0.67057(11) 0.0178(2) Uani 0.9745(19) 1 d . . P A
1
C1 C 0.2945(2) 0.75260(17) 0.84877(14) 0.0159(4) Uani 1 1 d . . . . .
C2 C 0.1713(2) 0.65402(18) 0.84514(14) 0.0174(4) Uani 1 1 d . . . . .
C3 C 0.1891(2) 0.56363(19) 0.90369(16) 0.0229(4) Uani 1 1 d . . . . .
H3 H 0.109(3) 0.499(2) 0.9029(18) 0.021(6) Uiso 1 1 d . . . . .
C4 C 0.3204(2) 0.5683(2) 0.96376(16) 0.0249(4) Uani 1 1 d . . . . .
H4 H 0.329(3) 0.511(3) 1.003(2) 0.035(7) Uiso 1 1 d . . . . .
C5 C 0.4393(2) 0.6629(2) 0.96633(15) 0.0220(4) Uani 1 1 d . . . . .
H5 H 0.521(3) 0.667(2) 1.005(2) 0.026(6) Uiso 1 1 d . . . . .
C6 C 0.4253(2) 0.75379(19) 0.90894(15) 0.0194(4) Uani 1 1 d . . . . .
H6 H 0.502(3) 0.813(2) 0.9098(19) 0.023(6) Uiso 1 1 d . . . . .
C7 C -0.0670(2) 0.7819(2) 0.77896(17) 0.0229(4) Uani 1 1 d . . . . .
H7A H -0.033(3) 0.834(3) 0.739(2) 0.034(7) Uiso 1 1 d . . . . .
H7B H -0.165(3) 0.759(3) 0.757(2) 0.035(7) Uiso 1 1 d . . . . .
H7C H -0.034(3) 0.822(3) 0.845(2) 0.039(8) Uiso 1 1 d . . . . .
C8 C -0.0467(2) 0.5589(2) 0.62873(17) 0.0249(4) Uani 1 1 d . . . . .
H8A H -0.001(3) 0.617(3) 0.596(2) 0.038(8) Uiso 1 1 d . . . . .
H8B H -0.022(4) 0.493(3) 0.627(3) 0.052(10) Uiso 1 1 d . . . . .
H8C H -0.142(3) 0.538(3) 0.597(2) 0.041(8) Uiso 1 1 d . . . . .
C9 C 0.48121(19) 0.95392(17) 0.76551(14) 0.0153(3) Uani 1 1 d . . . . .
C10 C 0.5421(2) 0.90027(18) 0.69445(14) 0.0164(4) Uani 1 1 d . . . . .
C11 C 0.6778(2) 0.9697(2) 0.69432(15) 0.0204(4) Uani 1 1 d . . . . .
H11 H 0.720(3) 0.939(2) 0.652(2) 0.027(6) Uiso 1 1 d . . . . .
C12 C 0.7536(2) 1.0861(2) 0.76092(16) 0.0227(4) Uani 1 1 d . . . . .
H12 H 0.840(3) 1.130(2) 0.7563(19) 0.027(6) Uiso 1 1 d . . . . .
C13 C 0.6954(2) 1.13638(19) 0.83125(15) 0.0209(4) Uani 1 1 d . . . . .
H13 H 0.742(3) 1.214(3) 0.876(2) 0.029(7) Uiso 1 1 d . . . . .
C14 C 0.5605(2) 1.07055(18) 0.83259(14) 0.0179(4) Uani 1 1 d . . . . .
H14 H 0.521(3) 1.106(2) 0.8798(19) 0.024(6) Uiso 1 1 d . . . . .
C15 C 0.3489(3) 0.7772(2) 0.47603(17) 0.0259(4) Uani 1 1 d . . . . .
H15A H 0.402(3) 0.839(3) 0.459(2) 0.041(8) Uiso 1 1 d . . . . .
H15B H 0.317(3) 0.703(3) 0.424(2) 0.039(8) Uiso 1 1 d . . . . .
H15C H 0.269(3) 0.797(3) 0.483(2) 0.037(8) Uiso 1 1 d . . . . .
C16 C 0.3491(3) 0.6124(2) 0.63747(18) 0.0247(4) Uani 1 1 d . . . . .
H16A H 0.328(3) 0.542(3) 0.590(2) 0.039(8) Uiso 1 1 d . . . . .
H16B H 0.403(3) 0.605(3) 0.696(2) 0.039(8) Uiso 1 1 d . . . . .
H16C H 0.258(3) 0.621(3) 0.645(2) 0.037(7) Uiso 1 1 d . . . . .
C17 C 0.24538(19) 1.01454(17) 0.84881(14) 0.0154(4) Uani 1 1 d . . . . .
C18 C 0.2165(2) 1.12069(18) 0.81253(14) 0.0178(4) Uani 1 1 d . . . . .
C19 C 0.1715(2) 1.20351(19) 0.87424(16) 0.0227(4) Uani 1 1 d . . . . .
H19 H 0.152(3) 1.270(3) 0.8521(19) 0.026(6) Uiso 1 1 d . . . . .
C20 C 0.1573(2) 1.1867(2) 0.96864(17) 0.0249(4) Uani 1 1 d . . . . .
H20 H 0.130(3) 1.245(3) 1.009(2) 0.040(8) Uiso 1 1 d . . . . .
C21 C 0.1881(2) 1.0844(2) 1.00438(16) 0.0226(4) Uani 1 1 d . . . . .
H21 H 0.184(3) 1.073(3) 1.066(2) 0.029(7) Uiso 1 1 d . . . . .
C22 C 0.2303(2) 0.99959(19) 0.94412(15) 0.0188(4) Uani 1 1 d . . . . .
H22 H 0.250(2) 0.930(2) 0.9672(17) 0.014(5) Uiso 1 1 d . . . . .
C23 C 0.2570(3) 1.0634(2) 0.58975(17) 0.0286(5) Uani 1 1 d . . . . .
H23A H 0.259(3) 1.109(3) 0.536(3) 0.052(9) Uiso 1 1 d . . . . .
H23B H 0.344(4) 1.040(3) 0.609(3) 0.052(9) Uiso 1 1 d . . . . .
H23C H 0.172(4) 0.993(3) 0.570(2) 0.050(9) Uiso 1 1 d . . . . .
C24 C 0.4061(3) 1.3221(2) 0.73919(18) 0.0274(5) Uani 1 1 d . . . . .
H24A H 0.396(3) 1.382(3) 0.786(2) 0.040(8) Uiso 1 1 d . . . . .
H24B H 0.486(4) 1.301(3) 0.770(2) 0.047(9) Uiso 1 1 d . . . . .
H24C H 0.419(3) 1.356(3) 0.684(2) 0.043(8) Uiso 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
Br1 Si2 2.2566(6) . ?
Br2 Si3 2.2519(6) . ?
Br3 Si4 2.2546(6) . ?
Br4 Si1 2.250(18) . ?
Si1 F1 1.5970(17) . ?
Si1 C1 1.8738(19) . ?
Si1 C9 1.8747(19) . ?
Si1 C17 1.8810(19) . ?
Si2 C2 1.897(2) . ?
Si2 C7 1.856(2) . ?
Si2 C8 1.855(2) . ?
Si3 C10 1.893(2) . ?
Si3 C15 1.855(2) . ?
Si3 C16 1.854(2) . ?
Si4 C18 1.887(2) . ?
Si4 C23 1.843(2) . ?
Si4 C24 1.857(2) . ?
C1 C2 1.426(3) . ?
C1 C6 1.397(3) . ?
C2 C3 1.404(3) . ?
C3 H3 0.94(3) . ?
C3 C4 1.388(3) . ?
C4 H4 0.91(3) . ?
C4 C5 1.378(3) . ?
C5 H5 0.87(3) . ?
C5 C6 1.392(3) . ?
C6 H6 0.88(3) . ?
C7 H7A 0.92(3) . ?
C7 H7B 0.93(3) . ?
C7 H7C 0.90(3) . ?
C8 H8A 0.94(3) . ?
C8 H8B 0.83(4) . ?
C8 H8C 0.92(3) . ?
C9 C10 1.423(3) . ?
C9 C14 1.401(3) . ?
C10 C11 1.404(3) . ?
C11 H11 0.89(3) . ?
C11 C12 1.391(3) . ?
C12 H12 0.91(3) . ?
C12 C13 1.380(3) . ?
C13 H13 0.92(3) . ?
C13 C14 1.391(3) . ?
C14 H14 0.93(3) . ?
C15 H15A 0.86(3) . ?
C15 H15B 0.94(3) . ?
C15 H15C 0.92(3) . ?
C16 H16A 0.90(3) . ?
C16 H16B 0.90(3) . ?
C16 H16C 0.98(3) . ?
C17 C18 1.422(3) . ?
C17 C22 1.398(3) . ?
C18 C19 1.403(3) . ?
C19 H19 0.90(3) . ?
C19 C20 1.387(3) . ?
C20 H20 0.94(3) . ?
C20 C21 1.386(3) . ?
C21 H21 0.89(3) . ?
C21 C22 1.387(3) . ?
C22 H22 0.93(2) . ?
C23 H23A 0.96(3) . ?
C23 H23B 0.97(4) . ?
C23 H23C 0.96(3) . ?
C24 H24A 0.90(3) . ?
C24 H24B 0.93(4) . ?
C24 H24C 0.92(3) . ?

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
F1 Si1 C1 106.47(8) . . ?
F1 Si1 C9 108.81(7) . . ?
F1 Si1 C17 109.16(8) . . ?
C1 Si1 Br4 108.8(3) . . ?
C1 Si1 C9 111.50(8) . . ?
C1 Si1 C17 110.38(8) . . ?
C9 Si1 Br4 111.4(3) . . ?
C9 Si1 C17 110.40(8) . . ?
C17 Si1 Br4 104.1(3) . . ?
C2 Si2 Br1 106.37(6) . . ?
C7 Si2 Br1 104.07(7) . . ?
C7 Si2 C2 114.09(9) . . ?
C8 Si2 Br1 105.13(8) . . ?
C8 Si2 C2 113.61(10) . . ?
C8 Si2 C7 112.46(11) . . ?
C10 Si3 Br2 106.38(6) . . ?
C15 Si3 Br2 105.69(8) . . ?
C15 Si3 C10 111.36(9) . . ?
C16 Si3 Br2 103.18(8) . . ?
C16 Si3 C10 115.71(9) . . ?
C16 Si3 C15 113.39(11) . . ?
C18 Si4 Br3 105.71(6) . . ?
C23 Si4 Br3 103.99(8) . . ?
C23 Si4 C18 118.94(9) . . ?
C23 Si4 C24 112.31(12) . . ?
C24 Si4 Br3 106.96(8) . . ?
C24 Si4 C18 108.04(10) . . ?
C2 C1 Si1 126.48(15) . . ?
C6 C1 Si1 114.68(14) . . ?
C6 C1 C2 118.84(17) . . ?
C1 C2 Si2 124.22(14) . . ?
C3 C2 Si2 118.21(15) . . ?
C3 C2 C1 117.54(18) . . ?
C2 C3 H3 118.8(15) . . ?
C4 C3 C2 122.26(19) . . ?
C4 C3 H3 118.9(15) . . ?
C3 C4 H4 120.6(18) . . ?
C5 C4 C3 120.05(19) . . ?
C5 C4 H4 119.3(18) . . ?
C4 C5 H5 120.1(18) . . ?
C4 C5 C6 119.1(2) . . ?
C6 C5 H5 120.8(18) . . ?
C1 C6 H6 119.1(17) . . ?
C5 C6 C1 122.23(19) . . ?
C5 C6 H6 118.7(17) . . ?
Si2 C7 H7A 111.0(18) . . ?
Si2 C7 H7B 108.7(18) . . ?
Si2 C7 H7C 108.3(19) . . ?
H7A C7 H7B 107(2) . . ?
H7A C7 H7C 111(3) . . ?
H7B C7 H7C 111(3) . . ?
Si2 C8 H8A 110.2(18) . . ?
Si2 C8 H8B 108(2) . . ?
Si2 C8 H8C 109.0(19) . . ?
H8A C8 H8B 114(3) . . ?
H8A C8 H8C 106(3) . . ?
H8B C8 H8C 110(3) . . ?
C10 C9 Si1 127.10(14) . . ?
C14 C9 Si1 114.31(14) . . ?
C14 C9 C10 118.59(17) . . ?
C9 C10 Si3 125.17(14) . . ?
C11 C10 Si3 117.16(15) . . ?
C11 C10 C9 117.56(17) . . ?
C10 C11 H11 120.3(17) . . ?
C12 C11 C10 122.66(19) . . ?
C12 C11 H11 117.0(17) . . ?
C11 C12 H12 119.7(16) . . ?
C13 C12 C11 119.58(19) . . ?
C13 C12 H12 120.6(17) . . ?
C12 C13 H13 121.5(17) . . ?
C12 C13 C14 119.13(19) . . ?
C14 C13 H13 119.3(17) . . ?
C9 C14 H14 118.9(16) . . ?
C13 C14 C9 122.45(19) . . ?
C13 C14 H14 118.7(16) . . ?
Si3 C15 H15A 109(2) . . ?
Si3 C15 H15B 110.1(18) . . ?
Si3 C15 H15C 112.2(18) . . ?
H15A C15 H15B 111(3) . . ?
H15A C15 H15C 110(3) . . ?
H15B C15 H15C 106(3) . . ?
Si3 C16 H16A 107.6(19) . . ?
Si3 C16 H16B 108.7(19) . . ?
Si3 C16 H16C 112.7(17) . . ?
H16A C16 H16B 110(3) . . ?
H16A C16 H16C 106(3) . . ?
H16B C16 H16C 111(3) . . ?
C18 C17 Si1 126.64(14) . . ?
C22 C17 Si1 114.67(14) . . ?
C22 C17 C18 118.69(18) . . ?
C17 C18 Si4 128.56(15) . . ?
C19 C18 Si4 113.43(15) . . ?
C19 C18 C17 117.66(18) . . ?
C18 C19 H19 118.9(17) . . ?
C20 C19 C18 122.60(19) . . ?
C20 C19 H19 118.5(17) . . ?
C19 C20 H20 121.1(18) . . ?
C21 C20 C19 119.4(2) . . ?
C21 C20 H20 119.5(18) . . ?
C20 C21 H21 121.4(18) . . ?
C20 C21 C22 119.18(19) . . ?
C22 C21 H21 119.4(18) . . ?
C17 C22 H22 117.9(14) . . ?
C21 C22 C17 122.41(19) . . ?
C21 C22 H22 119.7(14) . . ?
Si4 C23 H23A 105(2) . . ?
Si4 C23 H23B 109(2) . . ?
Si4 C23 H23C 108(2) . . ?
H23A C23 H23B 110(3) . . ?
H23A C23 H23C 110(3) . . ?
H23B C23 H23C 114(3) . . ?
Si4 C24 H24A 112(2) . . ?
Si4 C24 H24B 110(2) . . ?
Si4 C24 H24C 109.5(19) . . ?
H24A C24 H24B 106(3) . . ?
H24A C24 H24C 109(3) . . ?
H24B C24 H24C 110(3) . . ?

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
Br1 Si2 C2 C1 -165.59(15) . . . . ?
Br1 Si2 C2 C3 16.24(17) . . . . ?
Br2 Si3 C10 C9 -157.54(14) . . . . ?
Br2 Si3 C10 C11 26.34(16) . . . . ?
Br3 Si4 C18 C17 141.22(16) . . . . ?
Br3 Si4 C18 C19 -45.87(15) . . . . ?
Br4 Si1 C1 C2 -34.8(4) . . . . ?
Br4 Si1 C1 C6 145.7(4) . . . . ?
Br4 Si1 C9 C10 -44.6(4) . . . . ?
Br4 Si1 C9 C14 134.9(4) . . . . ?
Br4 Si1 C17 C18 -53.2(4) . . . . ?
Br4 Si1 C17 C22 125.9(4) . . . . ?
Si1 C1 C2 Si2 2.9(2) . . . . ?
Si1 C1 C2 C3 -178.92(15) . . . . ?
Si1 C1 C6 C5 178.78(16) . . . . ?
Si1 C9 C10 Si3 1.8(2) . . . . ?
Si1 C9 C10 C11 177.93(14) . . . . ?
Si1 C9 C14 C13 -178.60(15) . . . . ?
Si1 C17 C18 Si4 -9.6(3) . . . . ?
Si1 C17 C18 C19 177.79(15) . . . . ?
Si1 C17 C22 C21 -179.09(16) . . . . ?
Si2 C2 C3 C4 178.54(17) . . . . ?
Si3 C10 C11 C12 177.16(16) . . . . ?
Si4 C18 C19 C20 -172.41(17) . . . . ?
F1 Si1 C1 C2 -39.53(18) . . . . ?
F1 Si1 C1 C6 140.98(14) . . . . ?
F1 Si1 C9 C10 -39.96(18) . . . . ?
F1 Si1 C9 C14 139.51(13) . . . . ?
F1 Si1 C17 C18 -53.11(18) . . . . ?
F1 Si1 C17 C22 125.98(14) . . . . ?
C1 Si1 C9 C10 77.17(18) . . . . ?
C1 Si1 C9 C14 -103.36(15) . . . . ?
C1 Si1 C17 C18 -169.81(16) . . . . ?
C1 Si1 C17 C22 9.28(17) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C2 C1 C6 C5 -0.8(3) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C6 C1 C2 Si2 -177.62(14) . . . . ?
C6 C1 C2 C3 0.6(3) . . . . ?
C7 Si2 C2 C1 -51.46(19) . . . . ?
C7 Si2 C2 C3 130.37(16) . . . . ?
C8 Si2 C2 C1 79.25(19) . . . . ?
C8 Si2 C2 C3 -98.93(17) . . . . ?
C9 Si1 C1 C2 -158.06(16) . . . . ?
C9 Si1 C1 C6 22.44(17) . . . . ?
C9 Si1 C17 C18 66.45(18) . . . . ?
C9 Si1 C17 C22 -114.45(15) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C10 C9 C14 C13 0.9(3) . . . . ?
C10 C11 C12 C13 0.7(3) . . . . ?
C11 C12 C13 C14 -1.4(3) . . . . ?
C12 C13 C14 C9 0.6(3) . . . . ?
C14 C9 C10 Si3 -177.62(14) . . . . ?
C14 C9 C10 C11 -1.5(3) . . . . ?
C15 Si3 C10 C9 87.77(18) . . . . ?
C15 Si3 C10 C11 -88.34(17) . . . . ?
C16 Si3 C10 C9 -43.64(19) . . . . ?
C16 Si3 C10 C11 140.25(16) . . . . ?
C17 Si1 C1 C2 78.84(18) . . . . ?
C17 Si1 C1 C6 -100.66(15) . . . . ?
C17 Si1 C9 C10 -159.74(16) . . . . ?
C17 Si1 C9 C14 19.73(16) . . . . ?
C17 C18 C19 C20 1.3(3) . . . . ?
C18 C17 C22 C21 0.1(3) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C19 C20 C21 C22 -1.1(3) . . . . ?
C20 C21 C22 C17 1.1(3) . . . . ?
C22 C17 C18 Si4 171.39(15) . . . . ?
C22 C17 C18 C19 -1.3(3) . . . . ?
C23 Si4 C18 C17 25.0(2) . . . . ?
C23 Si4 C18 C19 -162.14(16) . . . . ?
C24 Si4 C18 C17 -104.56(19) . . . . ?
C24 Si4 C18 C19 68.35(17) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -2 -5 0.0755 -0.9705 -1.9973 -5.0212 0.5261 -0.3930 -0.4242
1 2 5 0.0755 0.9705 1.9973 5.0212 -0.5261 0.3930 0.4242
-5 4 0 0.0627 -5.0190 3.9844 -0.0152 0.3980 -0.3472 0.6645
5 -4 0 0.0777 5.0190 -3.9844 0.0152 -0.3980 0.3472 -0.6645
0 1 -1 0.0342 -0.0029 1.0008 -0.9960 -0.0524 -0.1508 0.0460
0 -1 1 0.0342 0.0029 -1.0008 0.9960 0.0524 0.1508 -0.0460
6 0 -5 0.0633 6.0096 0.0229 -4.9628 -0.7213 -0.3261 -0.5874
3 2 -9 0.0478 3.0135 2.0177 -8.9775 -0.2924 -0.8948 -0.4486

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_toma41_6
_database_code_depnum_ccdc_archive 'CCDC 1512908'
_audit_update_record             
;
2016-10-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2015-06-29
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H30 F4 Si4'
_chemical_formula_sum            'C24 H30 F4 Si4'
_chemical_formula_weight         506.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H30 F4 Si4'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.1783(10)
_cell_length_b                   9.5489(3)
_cell_length_c                   30.1357(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.508(4)
_cell_angle_gamma                90
_cell_volume                     5229.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    41392
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.1630
_cell_measurement_theta_min      2.8940
_exptl_absorpt_coefficient_mu    2.455
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.30a (Agilent, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2128
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0148
1 0 0 0.0148
0 -6 3 0.2122
1 2 19 0.0947
-1 0 -19 0.1019
1 5 3 0.2498

_exptl_crystal_size_max          0.507
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.03
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
-0.9986 -0.0007 -0.0027 0.0834 0.0099 0.0110
0.9986 0.0007 0.0027 -0.0834 -0.0099 -0.0110
-0.4077 -6.1380 2.7714 0.0690 -0.8666 0.4942
1.2467 1.5557 18.7800 0.0301 -0.3887 -0.9209
-1.1548 -0.1620 -19.4208 -0.0458 0.5859 0.8091
0.9858 4.9973 3.0130 -0.0721 0.5376 -0.6213

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            93632
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.989
_diffrn_reflns_theta_min         2.934
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -35.00   1.00    1.67    --  -38.50-178.00 120.00   87
  2  ω    -64.00  30.00   1.00    1.67    --  -38.50  57.00   0.00   94
  3  ω     24.00  52.00   1.00    1.67    --   42.95  38.00 -30.00   28
  4  ω     25.00  63.00   1.00    1.67    --   42.95  77.00-180.00   38
  5  ω     56.00  88.00   1.00    1.67    --   42.95  77.00  30.00   32
  6  ω     13.00 113.00   1.00    1.67    --   42.95  77.00-120.00  100
  7  ω     57.00 126.00   1.00    1.67    --   42.95 178.00-180.00   69
  8  ω     14.00  72.00   1.00    1.67    --   42.95  77.00 150.00   58
  9  ω     69.00 113.00   1.00    1.67    --   42.95  77.00  90.00   44
 10  ω     61.00 114.00   1.00    1.67    --   42.95  77.00 -90.00   53
 11  ω     18.00 104.00   1.00    1.67    --   42.95  57.00  90.00   86
 12  ω     72.00 111.00   1.00    1.67    --   42.95  77.00 -60.00   39
 13  ω     58.00 126.00   1.00    1.67    --   42.95 178.00 -90.00   68
 14  ω     22.00  99.00   1.00    1.67    --   42.95  38.00-120.00   77
 15  ω     14.00  64.00   1.00    1.67    --   42.95  77.00 -60.00   50
 16  ω     13.00  47.00   1.00    1.67    --   42.95  77.00  30.00   34
 17  ω     18.00 105.00   1.00    1.67    --   42.95  57.00   0.00   87
 18  ω     20.00  53.00   1.00    1.67    --   42.95  77.00 -90.00   33
 19  ω     14.00  50.00   1.00    1.67    --   42.95  77.00  90.00   36
 20  ω     83.00 161.00   1.00    6.67    --  111.00  70.00  24.42   78
 21  ω     85.00 118.00   1.00    6.67    --  111.00  61.00 -61.44   33
 22  ω     85.00 177.00   1.00    6.67    --  111.00  61.00 -92.31   92
 23  ω     81.00 107.00   1.00    6.67    --  111.00  77.00-120.00   26
 24  ω    128.00 173.00   1.00    6.67    --  111.00  64.00   4.10   45
 25  ω     32.00 106.00   1.00    6.67    --  111.00 -94.00  30.00   74
 26  ω     35.00 108.00   1.00    6.67    --  111.00 -94.00-180.00   73
 27  ω     81.00 108.00   1.00    6.67    --  111.00  77.00   0.00   27
 28  ω     81.00 107.00   1.00    6.67    --  111.00  77.00-150.00   26
 29  ω     42.00 122.00   1.00    6.67    --  111.00-125.00  30.00   80
 30  ω     48.00 136.00   1.00    6.67    --  111.00 -61.00  30.00   88
 31  ω     41.00 141.00   1.00    6.67    --  111.00 -77.00-150.00  100
 32  ω     84.00 127.00   1.00    6.67    --  111.00  64.00   4.10   43
 33  ω     84.00 110.00   1.00    6.67    --  111.00  64.00 -74.64   26
 34  ω     85.00 147.00   1.00    6.67    --  111.00  59.00  68.13   62
 35  ω     97.00 122.00   1.00    6.67    --  111.00-125.00 -30.00   25
 36  ω     85.00 111.00   1.00    6.67    --  111.00  61.00  60.00   26
 37  ω     82.00 108.00   1.00    6.67    --  111.00  74.00  59.45   26
 38  ω     85.00 111.00   1.00    6.67    --  111.00  61.00   0.00   26
 39  ω     91.00 122.00   1.00    6.67    --  111.00-125.00 150.00   31
 40  ω     83.00 109.00   1.00    6.67    --  111.00  70.00-123.48   26
 41  ω     83.00 163.00   1.00    6.67    --  111.00  67.00 -56.79   80
 42  ω     84.00 178.00   1.00    6.67    --  111.00  63.00-142.70   94
 43  ω     85.00 111.00   1.00    6.67    --  111.00  61.00 120.00   26
 44  ω     43.00  81.00   1.00    6.67    --  111.00-125.00 -30.00   38
 45  ω     81.00 107.00   1.00    6.67    --  111.00  77.00 -60.00   26
 46  ω     85.00 112.00   1.00    6.67    --  111.00  61.00 150.00   27
 47  ω     81.00 108.00   1.00    6.67    --  111.00  77.00-180.00   27
 48  ω    119.00 176.00   1.00    6.67    --  111.00  77.00-180.00   57
 49  ω     81.00 108.00   1.00    6.67    --  111.00  77.00 150.00   27
 50  ω     85.00 178.00   1.00    6.67    --  111.00  61.00-120.00   93
 51  ω     86.00 177.00   1.00    6.67    --  111.00  55.00 133.62   91
 52  ω     81.00 172.00   1.00    6.67    --  111.00  77.00  90.00   91
 53  ω     89.00 115.00   1.00    6.67    --  111.00  45.00-150.00   26
 54  ω     81.00 107.00   1.00    6.67    --  111.00  77.00 120.00   26
 55  ω     81.00 177.00   1.00    6.67    --  111.00  77.00  30.00   96
 56  ω     83.00 109.00   1.00    6.67    --  111.00  69.00  21.03   26
 57  ω     82.00 144.00   1.00    6.67    --  111.00  72.00  85.69   62
 58  ω     85.00 111.00   1.00    6.67    --  111.00  61.00-180.00   26
 59  ω     82.00 108.00   1.00    6.67    --  111.00  74.00 145.65   26
 60  ω     81.00 130.00   1.00    6.67    --  111.00  77.00 -30.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0835443000
_diffrn_orient_matrix_UB_12      -0.0023762000
_diffrn_orient_matrix_UB_13      0.0073445000
_diffrn_orient_matrix_UB_21      -0.0098914000
_diffrn_orient_matrix_UB_22      0.1280061000
_diffrn_orient_matrix_UB_23      -0.0306461000
_diffrn_orient_matrix_UB_31      -0.0108167000
_diffrn_orient_matrix_UB_32      -0.0979482000
_diffrn_orient_matrix_UB_33      -0.0402022000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8885
_reflns_number_total             9331
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     43.60
_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 1.171.38.30a (Agilent, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.355
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0851
_refine_ls_restrained_S_all      1.085
_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)+(0.1072P)²+29.5396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2280
_refine_ls_wR_factor_ref         0.2305
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.25804(7) 0.48570(13) 0.74531(4) 0.0188(3) Uani 1 1 d . . . . .
Si2 Si 0.18385(8) 0.83493(14) 0.73306(5) 0.0237(3) Uani 1 1 d . . . . .
Si3 Si 0.39595(9) 0.52015(18) 0.83401(5) 0.0345(4) Uani 1 1 d . . . . .
Si4 Si 0.11072(8) 0.33142(15) 0.80506(5) 0.0261(3) Uani 1 1 d . . . . .
F1 F 0.23624(16) 0.5636(3) 0.79039(9) 0.0266(6) Uani 1 1 d . . . . .
F2 F 0.12442(17) 0.7126(3) 0.73805(11) 0.0333(7) Uani 1 1 d . . . . .
F3 F 0.4750(2) 0.4954(5) 0.85863(15) 0.0619(13) Uani 1 1 d . . . . .
F4 F 0.19320(19) 0.2927(4) 0.82167(12) 0.0412(8) Uani 1 1 d . . . . .
C1 C 0.2941(3) 0.6251(5) 0.70771(15) 0.0200(9) Uani 1 1 d . . . . .
C2 C 0.2629(3) 0.7596(5) 0.70172(15) 0.0202(10) Uani 1 1 d . . . . .
C3 C 0.2936(3) 0.8489(5) 0.67096(17) 0.0258(11) Uani 1 1 d . . . . .
H3 H 0.2731 0.9373 0.6666 0.031 Uiso 1 1 calc R U . . .
C4 C 0.3546(3) 0.8098(6) 0.64615(18) 0.0287(11) Uani 1 1 d . . . . .
H4 H 0.3745 0.8718 0.6259 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3844(3) 0.6799(6) 0.65217(16) 0.0247(11) Uani 1 1 d . . . . .
H5 H 0.4247 0.6528 0.6358 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3550(3) 0.5881(5) 0.68263(16) 0.0234(10) Uani 1 1 d . . . . .
H6 H 0.3760 0.5001 0.6865 0.028 Uiso 1 1 calc R U . . .
C7 C 0.2112(4) 0.8984(7) 0.78892(18) 0.0376(14) Uani 1 1 d . . . . .
H7A H 0.1687 0.9330 0.8036 0.056 Uiso 1 1 calc R U . . .
H7B H 0.2466 0.9725 0.7863 0.056 Uiso 1 1 calc R U . . .
H7C H 0.2326 0.8229 0.8058 0.056 Uiso 1 1 calc R U . . .
C8 C 0.1369(3) 0.9759(6) 0.7010(2) 0.0341(13) Uani 1 1 d . . . . .
H8A H 0.1285 0.9456 0.6709 0.051 Uiso 1 1 calc R U . . .
H8B H 0.1672 1.0583 0.7013 0.051 Uiso 1 1 calc R U . . .
H8C H 0.0906 0.9968 0.7141 0.051 Uiso 1 1 calc R U . . .
C9 C 0.3321(3) 0.3547(5) 0.75931(16) 0.0219(10) Uani 1 1 d . . . . .
C10 C 0.3879(3) 0.3731(6) 0.79230(17) 0.0271(11) Uani 1 1 d . . . . .
C11 C 0.4408(3) 0.2667(6) 0.7976(2) 0.0335(13) Uani 1 1 d . . . . .
H11 H 0.4778 0.2770 0.8193 0.040 Uiso 1 1 calc R U . . .
C12 C 0.4396(3) 0.1476(6) 0.77188(19) 0.0327(12) Uani 1 1 d . . . . .
H12 H 0.4753 0.0789 0.7764 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3855(3) 0.1298(6) 0.73927(19) 0.0324(12) Uani 1 1 d . . . . .
H13 H 0.3845 0.0501 0.7215 0.039 Uiso 1 1 calc R U . . .
C14 C 0.3321(3) 0.2351(6) 0.73359(19) 0.0300(12) Uani 1 1 d . . . . .
H14 H 0.2955 0.2238 0.7118 0.036 Uiso 1 1 calc R U . . .
C15 C 0.3272(4) 0.5036(8) 0.87773(19) 0.0426(15) Uani 1 1 d . . . . .
H15A H 0.3293 0.4109 0.8900 0.064 Uiso 1 1 calc R U . . .
H15B H 0.2789 0.5203 0.8652 0.064 Uiso 1 1 calc R U . . .
H15C H 0.3376 0.5709 0.9007 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4024(3) 0.6972(7) 0.8098(2) 0.0450(16) Uani 1 1 d . . . . .
H16A H 0.4112 0.7643 0.8330 0.067 Uiso 1 1 calc R U . . .
H16B H 0.3572 0.7194 0.7942 0.067 Uiso 1 1 calc R U . . .
H16C H 0.4423 0.6999 0.7895 0.067 Uiso 1 1 calc R U . . .
C17 C 0.1733(3) 0.4053(5) 0.71950(16) 0.0211(10) Uani 1 1 d . . . . .
C18 C 0.1132(3) 0.3532(5) 0.74328(16) 0.0207(10) Uani 1 1 d . . . . .
C19 C 0.0506(3) 0.3083(5) 0.71918(18) 0.0267(11) Uani 1 1 d . . . . .
H19 H 0.0104 0.2752 0.7345 0.032 Uiso 1 1 calc R U . . .
C20 C 0.0467(3) 0.3119(6) 0.67356(19) 0.0300(12) Uani 1 1 d . . . . .
H20 H 0.0043 0.2817 0.6585 0.036 Uiso 1 1 calc R U . . .
C21 C 0.1056(3) 0.3601(6) 0.65024(18) 0.0319(12) Uani 1 1 d . . . . .
H21 H 0.1035 0.3623 0.6194 0.038 Uiso 1 1 calc R U . . .
C22 C 0.1683(3) 0.4054(6) 0.67334(17) 0.0281(11) Uani 1 1 d . . . . .
H22 H 0.2082 0.4368 0.6574 0.034 Uiso 1 1 calc R U . . .
C23 C 0.0817(3) 0.4925(7) 0.8346(2) 0.0371(13) Uani 1 1 d . . . . .
H23A H 0.1087 0.5714 0.8239 0.056 Uiso 1 1 calc R U . . .
H23B H 0.0913 0.4817 0.8659 0.056 Uiso 1 1 calc R U . . .
H23C H 0.0300 0.5077 0.8293 0.056 Uiso 1 1 calc R U . . .
C24 C 0.0513(3) 0.1815(6) 0.8183(2) 0.0371(13) Uani 1 1 d . . . . .
H24A H 0.0008 0.2058 0.8121 0.056 Uiso 1 1 calc R U . . .
H24B H 0.0576 0.1583 0.8492 0.056 Uiso 1 1 calc R U . . .
H24C H 0.0645 0.1024 0.8006 0.056 Uiso 1 1 calc R U . . .
Si5 Si 0.25613(7) 0.53383(13) 0.51203(4) 0.0201(3) Uani 1 1 d . . . . .
Si6 Si 0.10454(8) 0.69518(16) 0.44946(5) 0.0282(3) Uani 1 1 d . . . . .
Si7 Si 0.17087(8) 0.20007(15) 0.52854(5) 0.0288(3) Uani 1 1 d . . . . .
Si8 Si 0.39138(8) 0.45959(14) 0.42892(5) 0.0237(3) Uani 1 1 d . . . . .
F5 F 0.22659(16) 0.4555(3) 0.46776(9) 0.0277(7) Uani 1 1 d . . . . .
F6 F 0.0484(2) 0.8243(4) 0.44061(12) 0.0430(8) Uani 1 1 d . . . . .
F7 F 0.11729(17) 0.3327(3) 0.52309(11) 0.0337(7) Uani 1 1 d . . . . .
F8 F 0.47050(18) 0.4746(4) 0.40633(12) 0.0403(8) Uani 1 1 d . . . . .
C25 C 0.1778(3) 0.6314(5) 0.53639(17) 0.0228(10) Uani 1 1 d . . . . .
C26 C 0.1181(3) 0.6902(5) 0.51169(17) 0.0243(10) Uani 1 1 d . . . . .
C27 C 0.0595(3) 0.7492(6) 0.53529(19) 0.0300(12) Uani 1 1 d . . . . .
H27 H 0.0195 0.7867 0.5195 0.036 Uiso 1 1 calc R U . . .
C28 C 0.0602(3) 0.7525(6) 0.58109(19) 0.0310(12) Uani 1 1 d . . . . .
H28 H 0.0207 0.7912 0.5958 0.037 Uiso 1 1 calc R U . . .
C29 C 0.1191(3) 0.6988(6) 0.60497(17) 0.0303(12) Uani 1 1 d . . . . .
H29 H 0.1201 0.7025 0.6358 0.036 Uiso 1 1 calc R U . . .
C30 C 0.1777(3) 0.6384(6) 0.58260(17) 0.0282(11) Uani 1 1 d . . . . .
H30 H 0.2174 0.6021 0.5989 0.034 Uiso 1 1 calc R U . . .
C31 C 0.0572(4) 0.5355(7) 0.4296(2) 0.0436(15) Uani 1 1 d . . . . .
H31A H 0.0112 0.5262 0.4442 0.065 Uiso 1 1 calc R U . . .
H31B H 0.0874 0.4553 0.4361 0.065 Uiso 1 1 calc R U . . .
H31C H 0.0483 0.5419 0.3981 0.065 Uiso 1 1 calc R U . . .
C32 C 0.1865(3) 0.7419(6) 0.41823(19) 0.0332(12) Uani 1 1 d . . . . .
H32A H 0.1720 0.7670 0.3884 0.050 Uiso 1 1 calc R U . . .
H32B H 0.2194 0.6633 0.4176 0.050 Uiso 1 1 calc R U . . .
H32C H 0.2109 0.8198 0.4323 0.050 Uiso 1 1 calc R U . . .
C33 C 0.2925(3) 0.3940(5) 0.55061(16) 0.0223(10) Uani 1 1 d . . . . .
C34 C 0.2587(3) 0.2621(5) 0.55665(16) 0.0230(10) Uani 1 1 d . . . . .
C35 C 0.2930(3) 0.1674(6) 0.58578(18) 0.0288(11) Uani 1 1 d . . . . .
H35 H 0.2717 0.0798 0.5897 0.035 Uiso 1 1 calc R U . . .
C36 C 0.3581(3) 0.1992(5) 0.60933(17) 0.0281(11) Uani 1 1 d . . . . .
H36 H 0.3797 0.1338 0.6285 0.034 Uiso 1 1 calc R U . . .
C37 C 0.3896(3) 0.3279(6) 0.60387(17) 0.0272(11) Uani 1 1 d . . . . .
H37 H 0.4322 0.3514 0.6199 0.033 Uiso 1 1 calc R U . . .
C38 C 0.3579(3) 0.4236(5) 0.57426(16) 0.0242(10) Uani 1 1 d . . . . .
H38 H 0.3808 0.5095 0.5701 0.029 Uiso 1 1 calc R U . . .
C39 C 0.1853(4) 0.1254(7) 0.4727(2) 0.0442(15) Uani 1 1 d . . . . .
H39A H 0.1409 0.0806 0.4622 0.066 Uiso 1 1 calc R U . . .
H39B H 0.2245 0.0580 0.4744 0.066 Uiso 1 1 calc R U . . .
H39C H 0.1981 0.1991 0.4526 0.066 Uiso 1 1 calc R U . . .
C40 C 0.1258(4) 0.0723(7) 0.5649(2) 0.0447(16) Uani 1 1 d . . . . .
H40A H 0.1229 0.1104 0.5943 0.067 Uiso 1 1 calc R U . . .
H40B H 0.1540 -0.0127 0.5660 0.067 Uiso 1 1 calc R U . . .
H40C H 0.0771 0.0528 0.5535 0.067 Uiso 1 1 calc R U . . .
C41 C 0.3307(3) 0.6551(5) 0.49528(16) 0.0211(10) Uani 1 1 d . . . . .
C42 C 0.3833(3) 0.6249(5) 0.46255(16) 0.0212(10) Uani 1 1 d . . . . .
C43 C 0.4342(3) 0.7307(6) 0.45294(17) 0.0257(11) Uani 1 1 d . . . . .
H43 H 0.4687 0.7136 0.4313 0.031 Uiso 1 1 calc R U . . .
C44 C 0.4353(3) 0.8587(6) 0.47414(18) 0.0299(12) Uani 1 1 d . . . . .
H44 H 0.4702 0.9256 0.4668 0.036 Uiso 1 1 calc R U . . .
C45 C 0.3847(3) 0.8876(6) 0.50617(19) 0.0304(12) Uani 1 1 d . . . . .
H45 H 0.3851 0.9735 0.5207 0.036 Uiso 1 1 calc R U . . .
C46 C 0.3332(3) 0.7864(5) 0.51635(17) 0.0267(11) Uani 1 1 d . . . . .
H46 H 0.2989 0.8061 0.5379 0.032 Uiso 1 1 calc R U . . .
C47 C 0.3248(3) 0.4478(6) 0.38181(17) 0.0324(12) Uani 1 1 d . . . . .
H47A H 0.3392 0.3738 0.3623 0.049 Uiso 1 1 calc R U . . .
H47B H 0.3239 0.5349 0.3659 0.049 Uiso 1 1 calc R U . . .
H47C H 0.2767 0.4286 0.3927 0.049 Uiso 1 1 calc R U . . .
C48 C 0.3979(3) 0.2962(6) 0.46200(19) 0.0332(12) Uani 1 1 d . . . . .
H48A H 0.4307 0.3105 0.4871 0.050 Uiso 1 1 calc R U . . .
H48B H 0.4164 0.2220 0.4439 0.050 Uiso 1 1 calc R U . . .
H48C H 0.3500 0.2714 0.4722 0.050 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 F1 1.608(3) . ?
Si1 C1 1.877(5) . ?
Si1 C9 1.877(5) . ?
Si1 C17 1.873(5) . ?
Si2 F2 1.601(3) . ?
Si2 C2 1.884(5) . ?
Si2 C7 1.845(6) . ?
Si2 C8 1.852(6) . ?
Si3 F3 1.618(4) . ?
Si3 C10 1.888(6) . ?
Si3 C15 1.847(7) . ?
Si3 C16 1.847(8) . ?
Si4 F4 1.611(4) . ?
Si4 C18 1.875(5) . ?
Si4 C23 1.860(6) . ?
Si4 C24 1.843(6) . ?
C1 C2 1.413(7) . ?
C1 C6 1.402(7) . ?
C2 C3 1.387(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.405(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(7) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.412(7) . ?
C9 C14 1.380(7) . ?
C10 C11 1.406(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.405(8) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.412(7) . ?
C17 C22 1.392(7) . ?
C18 C19 1.402(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(8) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
Si5 F5 1.610(3) . ?
Si5 C25 1.868(5) . ?
Si5 C33 1.880(5) . ?
Si5 C41 1.863(5) . ?
Si6 F6 1.619(4) . ?
Si6 C26 1.886(5) . ?
Si6 C31 1.843(6) . ?
Si6 C32 1.838(6) . ?
Si7 F7 1.603(3) . ?
Si7 C34 1.882(5) . ?
Si7 C39 1.853(6) . ?
Si7 C40 1.846(6) . ?
Si8 F8 1.614(3) . ?
Si8 C42 1.884(5) . ?
Si8 C47 1.844(6) . ?
Si8 C48 1.854(6) . ?
C25 C26 1.416(7) . ?
C25 C30 1.394(7) . ?
C26 C27 1.413(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.375(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.399(8) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.416(7) . ?
C33 C38 1.398(7) . ?
C34 C35 1.396(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.397(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.367(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.392(7) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.420(7) . ?
C41 C46 1.406(7) . ?
C42 C43 1.406(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.379(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.379(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.386(8) . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Si1 C1 106.24(19) . . ?
F1 Si1 C9 108.03(19) . . ?
F1 Si1 C17 108.8(2) . . ?
C9 Si1 C1 110.4(2) . . ?
C17 Si1 C1 109.7(2) . . ?
C17 Si1 C9 113.4(2) . . ?
F2 Si2 C2 107.1(2) . . ?
F2 Si2 C7 108.7(3) . . ?
F2 Si2 C8 106.0(2) . . ?
C7 Si2 C2 113.1(2) . . ?
C7 Si2 C8 110.3(3) . . ?
C8 Si2 C2 111.3(3) . . ?
F3 Si3 C10 104.4(2) . . ?
F3 Si3 C15 105.7(3) . . ?
F3 Si3 C16 104.5(3) . . ?
C15 Si3 C10 111.7(3) . . ?
C15 Si3 C16 114.4(3) . . ?
C16 Si3 C10 115.0(3) . . ?
F4 Si4 C18 106.7(2) . . ?
F4 Si4 C23 108.3(3) . . ?
F4 Si4 C24 107.5(3) . . ?
C23 Si4 C18 113.4(3) . . ?
C24 Si4 C18 109.3(3) . . ?
C24 Si4 C23 111.3(3) . . ?
C2 C1 Si1 125.2(4) . . ?
C6 C1 Si1 116.1(4) . . ?
C6 C1 C2 118.7(4) . . ?
C1 C2 Si2 126.3(4) . . ?
C3 C2 Si2 115.2(4) . . ?
C3 C2 C1 118.5(4) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 121.9(5) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.4(5) . . ?
C5 C6 H6 119.3 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Si1 124.9(4) . . ?
C14 C9 Si1 115.8(4) . . ?
C14 C9 C10 119.2(5) . . ?
C9 C10 Si3 127.1(4) . . ?
C11 C10 Si3 114.9(4) . . ?
C11 C10 C9 117.8(5) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.2(5) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.4(5) . . ?
C14 C13 H13 120.8 . . ?
C9 C14 C13 122.3(5) . . ?
C9 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Si1 124.9(4) . . ?
C22 C17 Si1 116.5(4) . . ?
C22 C17 C18 118.5(5) . . ?
C17 C18 Si4 125.6(4) . . ?
C19 C18 Si4 116.1(4) . . ?
C19 C18 C17 118.2(4) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 122.0(5) . . ?
C20 C19 H19 119.0 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(5) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.2(5) . . ?
C22 C21 H21 120.4 . . ?
C17 C22 H22 118.9 . . ?
C21 C22 C17 122.1(5) . . ?
C21 C22 H22 118.9 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F5 Si5 C25 108.5(2) . . ?
F5 Si5 C33 106.7(2) . . ?
F5 Si5 C41 107.08(19) . . ?
C25 Si5 C33 111.8(2) . . ?
C41 Si5 C25 111.4(2) . . ?
C41 Si5 C33 111.2(2) . . ?
F6 Si6 C26 104.4(2) . . ?
F6 Si6 C31 106.8(3) . . ?
F6 Si6 C32 104.3(2) . . ?
C31 Si6 C26 110.5(3) . . ?
C32 Si6 C26 115.4(3) . . ?
C32 Si6 C31 114.4(3) . . ?
F7 Si7 C34 107.6(2) . . ?
F7 Si7 C39 108.1(3) . . ?
F7 Si7 C40 107.7(3) . . ?
C39 Si7 C34 113.0(3) . . ?
C40 Si7 C34 108.9(3) . . ?
C40 Si7 C39 111.2(3) . . ?
F8 Si8 C42 103.6(2) . . ?
F8 Si8 C47 104.8(2) . . ?
F8 Si8 C48 104.8(2) . . ?
C47 Si8 C42 114.0(2) . . ?
C47 Si8 C48 113.2(3) . . ?
C48 Si8 C42 114.9(2) . . ?
C26 C25 Si5 124.9(4) . . ?
C30 C25 Si5 116.0(4) . . ?
C30 C25 C26 119.0(5) . . ?
C25 C26 Si6 127.7(4) . . ?
C27 C26 Si6 114.2(4) . . ?
C27 C26 C25 118.1(5) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.7(5) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(5) . . ?
C30 C29 H29 120.2 . . ?
C25 C30 C29 121.5(5) . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
Si6 C31 H31A 109.5 . . ?
Si6 C31 H31B 109.5 . . ?
Si6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si6 C32 H32A 109.5 . . ?
Si6 C32 H32B 109.5 . . ?
Si6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 Si5 124.4(4) . . ?
C38 C33 Si5 116.9(4) . . ?
C38 C33 C34 118.8(5) . . ?
C33 C34 Si7 126.1(4) . . ?
C35 C34 Si7 116.0(4) . . ?
C35 C34 C33 117.9(5) . . ?
C34 C35 H35 118.8 . . ?
C34 C35 C36 122.5(5) . . ?
C36 C35 H35 118.8 . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.1(5) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(5) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 119.1 . . ?
C37 C38 C33 121.7(5) . . ?
C37 C38 H38 119.1 . . ?
Si7 C39 H39A 109.5 . . ?
Si7 C39 H39B 109.5 . . ?
Si7 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si7 C40 H40A 109.5 . . ?
Si7 C40 H40B 109.5 . . ?
Si7 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 Si5 124.8(4) . . ?
C46 C41 Si5 116.5(4) . . ?
C46 C41 C42 118.7(5) . . ?
C41 C42 Si8 127.4(4) . . ?
C43 C42 Si8 115.5(4) . . ?
C43 C42 C41 117.2(4) . . ?
C42 C43 H43 118.6 . . ?
C44 C43 C42 122.9(5) . . ?
C44 C43 H43 118.6 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(5) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.6 . . ?
C44 C45 C46 118.9(5) . . ?
C46 C45 H45 120.6 . . ?
C41 C46 H46 118.8 . . ?
C45 C46 C41 122.4(5) . . ?
C45 C46 H46 118.8 . . ?
Si8 C47 H47A 109.5 . . ?
Si8 C47 H47B 109.5 . . ?
Si8 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si8 C48 H48A 109.5 . . ?
Si8 C48 H48B 109.5 . . ?
Si8 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

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 C1 C2 Si2 5.4(6) . . . . ?
Si1 C1 C2 C3 -176.7(4) . . . . ?
Si1 C1 C6 C5 177.0(4) . . . . ?
Si1 C9 C10 Si3 7.4(7) . . . . ?
Si1 C9 C10 C11 -177.9(4) . . . . ?
Si1 C9 C14 C13 178.0(4) . . . . ?
Si1 C17 C18 Si4 -8.6(6) . . . . ?
Si1 C17 C18 C19 173.9(4) . . . . ?
Si1 C17 C22 C21 -174.3(4) . . . . ?
Si2 C2 C3 C4 177.6(4) . . . . ?
Si3 C10 C11 C12 175.6(5) . . . . ?
Si4 C18 C19 C20 -176.7(4) . . . . ?
F1 Si1 C1 C2 -42.3(4) . . . . ?
F1 Si1 C1 C6 140.5(4) . . . . ?
F1 Si1 C9 C10 -34.7(5) . . . . ?
F1 Si1 C9 C14 148.0(4) . . . . ?
F1 Si1 C17 C18 -31.6(5) . . . . ?
F1 Si1 C17 C22 144.5(4) . . . . ?
F2 Si2 C2 C1 -41.2(5) . . . . ?
F2 Si2 C2 C3 140.8(4) . . . . ?
F3 Si3 C10 C9 -173.4(5) . . . . ?
F3 Si3 C10 C11 11.7(5) . . . . ?
F4 Si4 C18 C17 -32.9(5) . . . . ?
F4 Si4 C18 C19 144.6(4) . . . . ?
C1 Si1 C9 C10 81.1(5) . . . . ?
C1 Si1 C9 C14 -96.2(4) . . . . ?
C1 Si1 C17 C18 -147.4(4) . . . . ?
C1 Si1 C17 C22 28.7(5) . . . . ?
C1 C2 C3 C4 -0.6(7) . . . . ?
C2 C1 C6 C5 -0.4(7) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C4 C5 C6 C1 0.4(7) . . . . ?
C6 C1 C2 Si2 -177.4(4) . . . . ?
C6 C1 C2 C3 0.5(7) . . . . ?
C7 Si2 C2 C1 78.5(5) . . . . ?
C7 Si2 C2 C3 -99.5(4) . . . . ?
C8 Si2 C2 C1 -156.7(4) . . . . ?
C8 Si2 C2 C3 25.3(5) . . . . ?
C9 Si1 C1 C2 -159.2(4) . . . . ?
C9 Si1 C1 C6 23.6(4) . . . . ?
C9 Si1 C17 C18 88.7(4) . . . . ?
C9 Si1 C17 C22 -95.2(4) . . . . ?
C9 C10 C11 C12 0.2(9) . . . . ?
C10 C9 C14 C13 0.5(8) . . . . ?
C10 C11 C12 C13 0.4(9) . . . . ?
C11 C12 C13 C14 -0.6(9) . . . . ?
C12 C13 C14 C9 0.1(9) . . . . ?
C14 C9 C10 Si3 -175.4(4) . . . . ?
C14 C9 C10 C11 -0.7(8) . . . . ?
C15 Si3 C10 C9 72.9(5) . . . . ?
C15 Si3 C10 C11 -102.0(5) . . . . ?
C16 Si3 C10 C9 -59.5(6) . . . . ?
C16 Si3 C10 C11 125.6(5) . . . . ?
C17 Si1 C1 C2 75.1(4) . . . . ?
C17 Si1 C1 C6 -102.1(4) . . . . ?
C17 Si1 C9 C10 -155.3(4) . . . . ?
C17 Si1 C9 C14 27.4(5) . . . . ?
C17 C18 C19 C20 1.0(8) . . . . ?
C18 C17 C22 C21 2.0(8) . . . . ?
C18 C19 C20 C21 0.2(8) . . . . ?
C19 C20 C21 C22 -0.4(9) . . . . ?
C20 C21 C22 C17 -0.8(9) . . . . ?
C22 C17 C18 Si4 175.4(4) . . . . ?
C22 C17 C18 C19 -2.1(7) . . . . ?
C23 Si4 C18 C17 86.3(5) . . . . ?
C23 Si4 C18 C19 -96.2(4) . . . . ?
C24 Si4 C18 C17 -148.8(4) . . . . ?
C24 Si4 C18 C19 28.7(5) . . . . ?
Si5 C25 C26 Si6 -3.7(7) . . . . ?
Si5 C25 C26 C27 174.0(4) . . . . ?
Si5 C25 C30 C29 -174.9(4) . . . . ?
Si5 C33 C34 Si7 -0.9(6) . . . . ?
Si5 C33 C34 C35 178.6(4) . . . . ?
Si5 C33 C38 C37 179.7(4) . . . . ?
Si5 C41 C42 Si8 -0.4(7) . . . . ?
Si5 C41 C42 C43 177.8(4) . . . . ?
Si5 C41 C46 C45 -178.4(4) . . . . ?
Si6 C26 C27 C28 179.2(4) . . . . ?
Si7 C34 C35 C36 -179.4(4) . . . . ?
Si8 C42 C43 C44 179.2(4) . . . . ?
F5 Si5 C25 C26 -30.9(5) . . . . ?
F5 Si5 C25 C30 145.4(4) . . . . ?
F5 Si5 C33 C34 -40.0(5) . . . . ?
F5 Si5 C33 C38 139.3(4) . . . . ?
F5 Si5 C41 C42 -37.7(5) . . . . ?
F5 Si5 C41 C46 140.9(4) . . . . ?
F6 Si6 C26 C25 -157.5(4) . . . . ?
F6 Si6 C26 C27 24.7(4) . . . . ?
F7 Si7 C34 C33 -35.3(5) . . . . ?
F7 Si7 C34 C35 145.2(4) . . . . ?
F8 Si8 C42 C41 -167.8(4) . . . . ?
F8 Si8 C42 C43 14.0(4) . . . . ?
C25 Si5 C33 C34 78.3(5) . . . . ?
C25 Si5 C33 C38 -102.3(4) . . . . ?
C25 Si5 C41 C42 -156.1(4) . . . . ?
C25 Si5 C41 C46 22.5(5) . . . . ?
C25 C26 C27 C28 1.2(8) . . . . ?
C26 C25 C30 C29 1.7(8) . . . . ?
C26 C27 C28 C29 0.6(8) . . . . ?
C27 C28 C29 C30 -1.2(8) . . . . ?
C28 C29 C30 C25 0.1(8) . . . . ?
C30 C25 C26 Si6 180.0(4) . . . . ?
C30 C25 C26 C27 -2.3(7) . . . . ?
C31 Si6 C26 C25 88.0(5) . . . . ?
C31 Si6 C26 C27 -89.8(5) . . . . ?
C32 Si6 C26 C25 -43.7(5) . . . . ?
C32 Si6 C26 C27 138.5(4) . . . . ?
C33 Si5 C25 C26 -148.2(4) . . . . ?
C33 Si5 C25 C30 28.1(5) . . . . ?
C33 Si5 C41 C42 78.5(5) . . . . ?
C33 Si5 C41 C46 -102.9(4) . . . . ?
C33 C34 C35 C36 1.1(8) . . . . ?
C34 C33 C38 C37 -0.9(7) . . . . ?
C34 C35 C36 C37 0.1(8) . . . . ?
C35 C36 C37 C38 -1.7(8) . . . . ?
C36 C37 C38 C33 2.2(8) . . . . ?
C38 C33 C34 Si7 179.8(4) . . . . ?
C38 C33 C34 C35 -0.7(7) . . . . ?
C39 Si7 C34 C33 84.0(5) . . . . ?
C39 Si7 C34 C35 -95.5(5) . . . . ?
C40 Si7 C34 C33 -151.9(4) . . . . ?
C40 Si7 C34 C35 28.6(5) . . . . ?
C41 Si5 C25 C26 86.7(5) . . . . ?
C41 Si5 C25 C30 -97.0(4) . . . . ?
C41 Si5 C33 C34 -156.5(4) . . . . ?
C41 Si5 C33 C38 22.8(4) . . . . ?
C41 C42 C43 C44 0.8(8) . . . . ?
C42 C41 C46 C45 0.3(8) . . . . ?
C42 C43 C44 C45 -0.3(8) . . . . ?
C43 C44 C45 C46 -0.2(8) . . . . ?
C44 C45 C46 C41 0.2(8) . . . . ?
C46 C41 C42 Si8 -179.0(4) . . . . ?
C46 C41 C42 C43 -0.8(7) . . . . ?
C47 Si8 C42 C41 79.0(5) . . . . ?
C47 Si8 C42 C43 -99.3(4) . . . . ?
C48 Si8 C42 C41 -54.0(5) . . . . ?
C48 Si8 C42 C43 127.7(4) . . . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.458
_oxdiff_exptl_absorpt_empirical_full_min 0.624
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_toma47_mo_4
_database_code_depnum_ccdc_archive 'CCDC 1512906'
_audit_update_record             
;
2016-10-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2015-09-22
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H12 Bi F Si'
_chemical_formula_sum            'C18 H12 Bi F Si'
_chemical_formula_weight         484.35
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H12 Bi F Si'
_chemical_oxdiff_usercomment     ' '
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'
Bi Bi -4.1077 10.2566 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.56012(16)
_cell_length_b                   8.59306(18)
_cell_length_c                   21.6023(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1589.01(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30177
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      29.9460
_cell_measurement_theta_min      2.5470
_exptl_absorpt_coefficient_mu    11.171
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.30a (Agilent, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             904
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0197
-2 12 0 0.1391
12 2 -1 0.0756
-8 -9 0 0.0445
0 0 -1 0.0197

_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.039
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
0.0001 -0.0002 1.0011 0.0320 -0.0075 -0.0007
-2.3710 11.8766 0.3751 -0.1666 -0.6927 -0.7017
11.9511 1.6645 -0.5641 -0.1526 -0.6397 0.7533
-7.6015 -9.4080 0.1788 0.2317 0.9675 -0.1014
-0.0001 0.0002 -1.0011 -0.0320 0.0075 0.0007

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            57635
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.996
_diffrn_reflns_theta_min         2.551
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9938
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  54.00   1.00    7.50    --  -17.00  77.00  30.00  101
  2  ω    -13.00  89.00   1.00    7.50    --   17.39  77.00 150.00  102
  3  ω    -54.00  -5.00   1.00    7.50    --   17.39 -38.00-180.00   49
  4  ω    -75.00  -2.00   1.00    7.50    --   -9.70 -57.00   0.00   73
  5  ω    -19.00  49.00   1.00    7.50    --   10.09 -99.00   0.00   68
  6  ω    -24.00  40.00   1.00    7.50    --   10.09 -77.00-120.00   64
  7  ω    -55.00  -3.00   1.00    7.50    --   10.09 -77.00 150.00   52
  8  ω      1.00  40.00   1.00    7.50    --   10.09 -77.00 150.00   39
  9  ω      7.00  76.00   1.00    7.50    --   10.09  77.00 -90.00   69
 10  ω    -20.00  29.00   1.00    7.50    --   -9.70 -99.00-180.00   49
 11  ω    -35.00  59.00   1.00    7.50    --   -9.70  57.00 -60.00   94
 12  ω    -81.00  11.00   1.00    7.50    --   -9.70 -38.00-120.00   92
 13  ω    -15.00  78.00   1.00    7.50    --   10.09  57.00  60.00   93
 14  ω    -20.00  49.00   1.00    7.50    --   10.09 -99.00-180.00   69
 15  ω    -20.00  49.00   1.00    7.50    --   10.09 -99.00-150.00   69
 16  ω      8.00  70.00   1.00    7.50    --   10.09-135.00 -33.00   62
 17  ω    -95.00  -2.00   1.00    7.50    --   -9.70   0.00-180.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0089163000
_diffrn_orient_matrix_UB_12      -0.0168129000
_diffrn_orient_matrix_UB_13      0.0319399000
_diffrn_orient_matrix_UB_21      -0.0445517000
_diffrn_orient_matrix_UB_22      -0.0669836000
_diffrn_orient_matrix_UB_23      -0.0075283000
_diffrn_orient_matrix_UB_31      0.0692991000
_diffrn_orient_matrix_UB_32      -0.0452245000
_diffrn_orient_matrix_UB_33      -0.0007382000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                4447
_reflns_number_total             4589
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.30a (Agilent, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.941
_refine_diff_density_min         -1.908
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 
;
 Flack x determined using 1844 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.033(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4589
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0229
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0261P)²+1.7749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0528
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Bi1 Bi 0.92754(2) 0.28230(2) 0.55751(2) 0.02029(6) Uani 1 1 d . . . . .
Si1 Si 0.65350(15) 0.49193(15) 0.63122(6) 0.0125(2) Uani 1 1 d . . . . .
F1 F 0.5202(3) 0.5877(3) 0.66634(15) 0.0193(6) Uani 1 1 d . . . . .
C1 C 0.7657(6) 0.4578(6) 0.5120(2) 0.0191(10) Uani 1 1 d . . . . .
C2 C 0.6529(6) 0.5365(6) 0.5476(2) 0.0167(9) Uani 1 1 d . . . . .
C3 C 0.5553(6) 0.6449(6) 0.5180(3) 0.0221(10) Uani 1 1 d . . . . .
H3 H 0.4800 0.6982 0.5407 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5709(7) 0.6727(6) 0.4549(3) 0.0299(12) Uani 1 1 d . . . . .
H4 H 0.5063 0.7450 0.4356 0.036 Uiso 1 1 calc R U . . .
C5 C 0.6825(7) 0.5932(8) 0.4206(3) 0.0321(14) Uani 1 1 d . . . . .
H5 H 0.6920 0.6122 0.3783 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7796(7) 0.4857(7) 0.4488(3) 0.0274(11) Uani 1 1 d . . . . .
H6 H 0.8539 0.4324 0.4257 0.033 Uiso 1 1 calc R U . . .
C7 C 0.9750(6) 0.4557(6) 0.6350(2) 0.0175(10) Uani 1 1 d . . . . .
C8 C 0.8509(5) 0.5383(6) 0.6621(2) 0.0151(9) Uani 1 1 d . . . . .
C9 C 0.8821(6) 0.6455(6) 0.7091(2) 0.0195(10) Uani 1 1 d . . . . .
H9 H 0.8009 0.7022 0.7268 0.023 Uiso 1 1 calc R U . . .
C10 C 1.0349(6) 0.6675(7) 0.7297(3) 0.0255(12) Uani 1 1 d . . . . .
H10 H 1.0549 0.7373 0.7617 0.031 Uiso 1 1 calc R U . . .
C11 C 1.1567(6) 0.5864(8) 0.7030(3) 0.0263(12) Uani 1 1 d . . . . .
H11 H 1.2584 0.6021 0.7168 0.032 Uiso 1 1 calc R U . . .
C12 C 1.1272(6) 0.4815(7) 0.6556(3) 0.0220(11) Uani 1 1 d . . . . .
H12 H 1.2096 0.4279 0.6374 0.026 Uiso 1 1 calc R U . . .
C13 C 0.7273(6) 0.1812(5) 0.6134(2) 0.0188(10) Uani 1 1 d . . . . .
C14 C 0.6216(5) 0.2811(6) 0.6427(2) 0.0155(8) Uani 1 1 d . . . . .
C15 C 0.5029(6) 0.2190(6) 0.6807(2) 0.0179(9) Uani 1 1 d . . . . .
H15 H 0.4339 0.2853 0.7010 0.021 Uiso 1 1 calc R U . . .
C16 C 0.4890(7) 0.0584(6) 0.6880(3) 0.0216(11) Uani 1 1 d . . . . .
H16 H 0.4105 0.0173 0.7128 0.026 Uiso 1 1 calc R U . . .
C17 C 0.5927(7) -0.0395(6) 0.6578(3) 0.0265(12) Uani 1 1 d . . . . .
H17 H 0.5830 -0.1466 0.6625 0.032 Uiso 1 1 calc R U . . .
C18 C 0.7115(7) 0.0204(6) 0.6207(3) 0.0243(11) Uani 1 1 d . . . . .
H18 H 0.7802 -0.0467 0.6007 0.029 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 C1 2.271(5) . ?
Bi1 C7 2.277(5) . ?
Bi1 C13 2.270(5) . ?
Si1 F1 1.598(3) . ?
Si1 C2 1.847(5) . ?
Si1 C8 1.860(5) . ?
Si1 C14 1.849(5) . ?
C1 C2 1.406(7) . ?
C1 C6 1.392(7) . ?
C2 C3 1.405(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.405(7) . ?
C7 C12 1.394(7) . ?
C8 C9 1.398(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.394(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.398(7) . ?
C13 C18 1.398(7) . ?
C14 C15 1.412(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.394(8) . ?
C18 H18 0.9300 . ?

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
C1 Bi1 C7 89.55(18) . . ?
C13 Bi1 C1 91.33(17) . . ?
C13 Bi1 C7 89.67(18) . . ?
F1 Si1 C2 110.8(2) . . ?
F1 Si1 C8 111.6(2) . . ?
F1 Si1 C14 109.6(2) . . ?
C2 Si1 C8 108.0(2) . . ?
C2 Si1 C14 109.5(2) . . ?
C14 Si1 C8 107.2(2) . . ?
C2 C1 Bi1 120.1(4) . . ?
C6 C1 Bi1 119.1(4) . . ?
C6 C1 C2 120.8(5) . . ?
C1 C2 Si1 115.6(4) . . ?
C3 C2 Si1 125.7(4) . . ?
C3 C2 C1 118.6(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(6) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.8(6) . . ?
C5 C6 H6 120.1 . . ?
C8 C7 Bi1 120.1(4) . . ?
C12 C7 Bi1 120.3(4) . . ?
C12 C7 C8 119.5(5) . . ?
C7 C8 Si1 115.4(4) . . ?
C9 C8 Si1 125.1(4) . . ?
C9 C8 C7 119.4(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(5) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.6(5) . . ?
C11 C12 H12 119.7 . . ?
C14 C13 Bi1 119.6(3) . . ?
C18 C13 Bi1 120.8(4) . . ?
C18 C13 C14 119.6(5) . . ?
C13 C14 Si1 116.5(4) . . ?
C13 C14 C15 119.8(5) . . ?
C15 C14 Si1 123.7(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(5) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 120.9(5) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0(5) . . ?
C17 C18 H18 120.0 . . ?

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
Bi1 C1 C2 Si1 2.2(5) . . . . ?
Bi1 C1 C2 C3 179.7(3) . . . . ?
Bi1 C1 C6 C5 -179.6(4) . . . . ?
Bi1 C7 C8 Si1 1.1(5) . . . . ?
Bi1 C7 C8 C9 -179.3(4) . . . . ?
Bi1 C7 C12 C11 -179.6(4) . . . . ?
Bi1 C13 C14 Si1 1.5(5) . . . . ?
Bi1 C13 C14 C15 -175.9(3) . . . . ?
Bi1 C13 C18 C17 176.6(4) . . . . ?
Si1 C2 C3 C4 177.2(4) . . . . ?
Si1 C8 C9 C10 178.2(4) . . . . ?
Si1 C14 C15 C16 -178.6(4) . . . . ?
F1 Si1 C2 C1 -179.8(3) . . . . ?
F1 Si1 C2 C3 2.9(5) . . . . ?
F1 Si1 C8 C7 178.2(3) . . . . ?
F1 Si1 C8 C9 -1.3(5) . . . . ?
F1 Si1 C14 C13 178.5(3) . . . . ?
F1 Si1 C14 C15 -4.2(5) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C2 Si1 C8 C7 -59.7(4) . . . . ?
C2 Si1 C8 C9 120.8(4) . . . . ?
C2 Si1 C14 C13 56.7(4) . . . . ?
C2 Si1 C14 C15 -126.0(4) . . . . ?
C2 C1 C6 C5 0.6(8) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C3 C4 C5 C6 -0.2(9) . . . . ?
C4 C5 C6 C1 -0.2(9) . . . . ?
C6 C1 C2 Si1 -177.9(4) . . . . ?
C6 C1 C2 C3 -0.5(7) . . . . ?
C7 C8 C9 C10 -1.3(8) . . . . ?
C8 Si1 C2 C1 57.7(4) . . . . ?
C8 Si1 C2 C3 -119.6(4) . . . . ?
C8 Si1 C14 C13 -60.2(4) . . . . ?
C8 Si1 C14 C15 117.1(4) . . . . ?
C8 C7 C12 C11 0.8(8) . . . . ?
C8 C9 C10 C11 1.4(9) . . . . ?
C9 C10 C11 C12 -0.4(9) . . . . ?
C10 C11 C12 C7 -0.7(9) . . . . ?
C12 C7 C8 Si1 -179.3(4) . . . . ?
C12 C7 C8 C9 0.2(7) . . . . ?
C13 C14 C15 C16 -1.4(7) . . . . ?
C14 Si1 C2 C1 -58.7(4) . . . . ?
C14 Si1 C2 C3 124.0(4) . . . . ?
C14 Si1 C8 C7 58.2(4) . . . . ?
C14 Si1 C8 C9 -121.3(5) . . . . ?
C14 C13 C18 C17 -1.1(8) . . . . ?
C14 C15 C16 C17 0.3(8) . . . . ?
C15 C16 C17 C18 0.4(8) . . . . ?
C16 C17 C18 C13 0.0(9) . . . . ?
C18 C13 C14 Si1 179.2(4) . . . . ?
C18 C13 C14 C15 1.8(7) . . . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.649
_oxdiff_exptl_absorpt_empirical_full_min 0.613
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_toma45_mo_2
_database_code_depnum_ccdc_archive 'CCDC 1512904'
_audit_update_record             
;
2016-10-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2015-09-01
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H13 Br3 Si'
_chemical_formula_sum            'C18 H13 Br3 Si'
_chemical_formula_weight         497.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H13 Br3 Si1'
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'
Br Br -0.2901 2.4595 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.4821(4)
_cell_length_b                   7.8061(4)
_cell_length_c                   31.1863(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.952(4)
_cell_angle_gamma                90
_cell_volume                     1819.05(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8725
_cell_measurement_temperature    99.8(4)
_cell_measurement_theta_max      29.9300
_cell_measurement_theta_min      2.6830
_exptl_absorpt_coefficient_mu    6.712
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.30a (Agilent, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             960.0
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0329
0 0 1 0.0329
-5 0 3 0.0555
5 0 -3 0.0555
0 1 0 0.0549
0 -1 0 0.0549

_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.066
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
0.0007 0.0000 -1.0003 -0.0019 0.0226 -0.0023
-0.0007 -0.0000 1.0003 0.0019 -0.0226 0.0023
-5.0017 0.0051 2.9566 0.1654 0.0146 0.4465
5.0017 -0.0051 -2.9566 -0.1654 -0.0146 -0.4465
0.0011 0.9999 -0.0056 0.0851 0.0042 -0.0317
-0.0011 -0.9999 0.0056 -0.0851 -0.0042 0.0317

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            19343
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         2.690
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9945
_diffrn_measured_fraction_theta_max 0.9911
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  52.00   1.00   16.00    --  -17.00  48.00  73.40   92
  2  ω    -85.00   8.00   1.00   16.00    --  -17.00 -57.00-120.00   93
  3  ω    -90.00 -38.00   1.00   16.00    --  -17.00 153.00  70.54   52
  4  ω    -88.00   4.00   1.00   16.00    --  -17.00 -38.00  90.00   92
  5  ω    -75.00 -37.00   1.00   16.00    --  -17.00 131.00 175.15   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0318454000
_diffrn_orient_matrix_UB_12      0.0851378000
_diffrn_orient_matrix_UB_13      0.0019083000
_diffrn_orient_matrix_UB_21      -0.0162732000
_diffrn_orient_matrix_UB_22      0.0040722000
_diffrn_orient_matrix_UB_23      -0.0225984000
_diffrn_orient_matrix_UB_31      -0.0879758000
_diffrn_orient_matrix_UB_32      -0.0315464000
_diffrn_orient_matrix_UB_33      0.0022424000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4427
_reflns_number_total             5267
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.30a (Agilent, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         5267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0170P)²+0.7933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0553
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Br1 Br -0.15819(3) 0.45466(3) 0.34234(2) 0.02599(7) Uani 1 1 d . . . . .
Br2 Br 0.18114(3) 0.15462(3) 0.48182(2) 0.02347(6) Uani 1 1 d . . . . .
Br3 Br 0.25132(3) -0.10084(3) 0.31589(2) 0.01906(6) Uani 1 1 d . . . . .
Si1 Si 0.22029(7) 0.25448(7) 0.37614(2) 0.01271(12) Uani 1 1 d . . . . .
H1 H 0.074(3) 0.152(3) 0.3803(7) 0.016(6) Uiso 1 1 d . . . . .
C1 C 0.2009(3) 0.3685(3) 0.32297(7) 0.0143(4) Uani 1 1 d . . . . .
C2 C 0.0460(3) 0.4546(3) 0.30783(7) 0.0167(4) Uani 1 1 d . . . . .
C3 C 0.0320(3) 0.5394(3) 0.26873(8) 0.0216(5) Uani 1 1 d . . . . .
H3 H -0.0758 0.5964 0.2599 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1760(3) 0.5401(3) 0.24285(8) 0.0265(5) Uani 1 1 d . . . . .
H4 H 0.1675 0.5963 0.2158 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3345(3) 0.4576(3) 0.25670(8) 0.0245(5) Uani 1 1 d . . . . .
H5 H 0.4347 0.4589 0.2392 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3455(3) 0.3742(3) 0.29587(7) 0.0190(5) Uani 1 1 d . . . . .
H6 H 0.4542 0.3189 0.3048 0.023 Uiso 1 1 calc R U . . .
C7 C 0.2432(3) 0.4187(3) 0.42023(7) 0.0155(4) Uani 1 1 d . . . . .
C8 C 0.2278(3) 0.3841(3) 0.46386(7) 0.0164(4) Uani 1 1 d . . . . .
C9 C 0.2462(3) 0.5074(3) 0.49558(7) 0.0226(5) Uani 1 1 d . . . . .
H9 H 0.2323 0.4786 0.5248 0.027 Uiso 1 1 calc R U . . .
C10 C 0.2857(4) 0.6744(3) 0.48374(8) 0.0286(6) Uani 1 1 d . . . . .
H10 H 0.2996 0.7610 0.5050 0.034 Uiso 1 1 calc R U . . .
C11 C 0.3047(4) 0.7147(3) 0.44092(8) 0.0267(5) Uani 1 1 d . . . . .
H11 H 0.3324 0.8287 0.4329 0.032 Uiso 1 1 calc R U . . .
C12 C 0.2833(3) 0.5887(3) 0.40982(8) 0.0235(5) Uani 1 1 d . . . . .
H12 H 0.2961 0.6183 0.3806 0.028 Uiso 1 1 calc R U . . .
C13 C 0.4284(3) 0.1196(3) 0.37823(7) 0.0128(4) Uani 1 1 d . . . . .
C14 C 0.4458(3) -0.0293(3) 0.35408(7) 0.0144(4) Uani 1 1 d . . . . .
C15 C 0.5968(3) -0.1323(3) 0.35632(7) 0.0195(5) Uani 1 1 d . . . . .
H15 H 0.6031 -0.2320 0.3390 0.023 Uiso 1 1 calc R U . . .
C16 C 0.7389(3) -0.0865(3) 0.38445(8) 0.0218(5) Uani 1 1 d . . . . .
H16 H 0.8436 -0.1555 0.3866 0.026 Uiso 1 1 calc R U . . .
C17 C 0.7278(3) 0.0602(3) 0.40949(7) 0.0203(5) Uani 1 1 d . . . . .
H17 H 0.8247 0.0915 0.4288 0.024 Uiso 1 1 calc R U . . .
C18 C 0.5749(3) 0.1606(3) 0.40623(7) 0.0157(4) Uani 1 1 d . . . . .
H18 H 0.5691 0.2604 0.4235 0.019 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C2 1.914(2) . ?
Br2 C8 1.914(2) . ?
Br3 C14 1.915(2) . ?
Si1 H1 1.37(2) . ?
Si1 C1 1.881(2) . ?
Si1 C7 1.881(2) . ?
Si1 C13 1.878(2) . ?
C1 C2 1.400(3) . ?
C1 C6 1.407(3) . ?
C2 C3 1.387(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(3) . ?
C7 C12 1.402(3) . ?
C8 C9 1.382(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(3) . ?
C13 C18 1.403(3) . ?
C14 C15 1.386(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(3) . ?
C18 H18 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Si1 H1 109.5(9) . . ?
C1 Si1 C7 108.77(9) . . ?
C7 Si1 H1 111.8(10) . . ?
C13 Si1 H1 109.7(9) . . ?
C13 Si1 C1 108.80(10) . . ?
C13 Si1 C7 108.21(9) . . ?
C2 C1 Si1 123.32(17) . . ?
C2 C1 C6 115.5(2) . . ?
C6 C1 Si1 121.16(16) . . ?
C1 C2 Br1 118.77(17) . . ?
C3 C2 Br1 117.90(16) . . ?
C3 C2 C1 123.3(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(2) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 118.9 . . ?
C5 C6 C1 122.2(2) . . ?
C5 C6 H6 118.9 . . ?
C8 C7 Si1 124.81(16) . . ?
C8 C7 C12 116.0(2) . . ?
C12 C7 Si1 119.21(17) . . ?
C7 C8 Br2 119.40(16) . . ?
C9 C8 Br2 117.07(17) . . ?
C9 C8 C7 123.5(2) . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.5(2) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 119.1 . . ?
C11 C12 C7 121.9(2) . . ?
C11 C12 H12 119.1 . . ?
C14 C13 Si1 123.28(15) . . ?
C14 C13 C18 115.76(19) . . ?
C18 C13 Si1 120.91(16) . . ?
C13 C14 Br3 119.33(15) . . ?
C15 C14 Br3 116.96(16) . . ?
C15 C14 C13 123.71(19) . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.5(2) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 118.9 . . ?
C17 C18 C13 122.2(2) . . ?
C17 C18 H18 118.9 . . ?

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
Br1 C2 C3 C4 -179.25(17) . . . . ?
Br2 C8 C9 C10 178.05(18) . . . . ?
Br3 C14 C15 C16 -178.48(17) . . . . ?
Si1 C1 C2 Br1 -0.8(2) . . . . ?
Si1 C1 C2 C3 179.68(16) . . . . ?
Si1 C1 C6 C5 -179.83(17) . . . . ?
Si1 C7 C8 Br2 0.3(3) . . . . ?
Si1 C7 C8 C9 179.64(17) . . . . ?
Si1 C7 C12 C11 -178.92(19) . . . . ?
Si1 C13 C14 Br3 1.0(3) . . . . ?
Si1 C13 C14 C15 -178.07(17) . . . . ?
Si1 C13 C18 C17 177.82(17) . . . . ?
C1 Si1 C7 C8 167.64(18) . . . . ?
C1 Si1 C7 C12 -14.1(2) . . . . ?
C1 Si1 C13 C14 -71.3(2) . . . . ?
C1 Si1 C13 C18 111.50(18) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C6 C1 C2 Br1 -179.95(15) . . . . ?
C6 C1 C2 C3 0.6(3) . . . . ?
C7 Si1 C1 C2 -74.26(19) . . . . ?
C7 Si1 C1 C6 104.80(18) . . . . ?
C7 Si1 C13 C14 170.65(17) . . . . ?
C7 Si1 C13 C18 -6.5(2) . . . . ?
C7 C8 C9 C10 -1.3(3) . . . . ?
C8 C7 C12 C11 -0.5(3) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C10 C11 C12 C7 -0.3(4) . . . . ?
C12 C7 C8 Br2 -177.96(16) . . . . ?
C12 C7 C8 C9 1.4(3) . . . . ?
C13 Si1 C1 C2 168.08(17) . . . . ?
C13 Si1 C1 C6 -12.9(2) . . . . ?
C13 Si1 C7 C8 -74.3(2) . . . . ?
C13 Si1 C7 C12 103.91(19) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C14 C13 C18 C17 0.4(3) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C13 0.0(3) . . . . ?
C18 C13 C14 Br3 178.36(15) . . . . ?
C18 C13 C14 C15 -0.8(3) . . . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.216
_oxdiff_exptl_absorpt_empirical_full_min 0.834
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_toma17_5
_database_code_depnum_ccdc_archive 'CCDC 1512907'
_audit_update_record             
;
2016-10-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2014-09-23
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H33 F Si4'
_chemical_formula_sum            'C24 H33 F Si4'
_chemical_formula_weight         452.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H13 F Si4'
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.3989(4)
_cell_length_b                   13.8715(3)
_cell_length_c                   21.2423(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.035(2)
_cell_angle_gamma                90
_cell_volume                     5235.9(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    75694
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      27.8190
_cell_measurement_theta_min      1.8510
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.6848
_exptl_crystal_size_mid          0.4239
_exptl_crystal_size_min          0.1424
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            155423
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.700
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9495
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    2.00   74.00   1.0000    9.3400
omega____ theta____ kappa____ phi______ frames
    -       16.2989 -125.0000  -52.8226 72

#__ type_ start__ end____ width___ exp.time_
  2 omega  -53.00   38.00   1.0000    9.3400
omega____ theta____ kappa____ phi______ frames
    -       16.2989  -57.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   86.00   1.0000    9.3400
omega____ theta____ kappa____ phi______ frames
    -       16.2989   77.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega   -5.00   85.00   1.0000    9.3400
omega____ theta____ kappa____ phi______ frames
    -       16.2989   57.0000  150.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega  -53.00   38.00   1.0000    9.3400
omega____ theta____ kappa____ phi______ frames
    -       16.2989  -57.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
  6 omega  -14.00   86.00   1.0000    9.3400
omega____ theta____ kappa____ phi______ frames
    -       16.2989   77.0000 -120.0000 100

#__ type_ start__ end____ width___ exp.time_
  7 omega  -28.00   89.00   1.0000    9.3400
omega____ theta____ kappa____ phi______ frames
    -       16.2989   19.0000    0.0000 117

#__ type_ start__ end____ width___ exp.time_
  8 omega  -38.00   52.00   1.0000    9.3400
omega____ theta____ kappa____ phi______ frames
    -      -16.3771   57.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
  9 omega  -78.00   -6.00   1.0000    9.3400
omega____ theta____ kappa____ phi______ frames
    -      -16.3771  131.0000    1.9200 72

#__ type_ start__ end____ width___ exp.time_
 10 omega   -5.00   85.00   1.0000    9.3400
omega____ theta____ kappa____ phi______ frames
    -       16.2989   57.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
 11 omega    4.00   76.00   1.0000    9.3400
omega____ theta____ kappa____ phi______ frames
    -       16.2989 -128.0000   54.4389 72

#__ type_ start__ end____ width___ exp.time_
 12 omega   35.00   92.00   1.0000    9.3400
omega____ theta____ kappa____ phi______ frames
    -       16.2989  178.0000 -180.0000 57

#__ type_ start__ end____ width___ exp.time_
 13 omega  -53.00   38.00   1.0000    9.3400
omega____ theta____ kappa____ phi______ frames
    -       16.2989  -57.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
 14 omega  -83.00  -10.00   1.0000    9.3400
omega____ theta____ kappa____ phi______ frames
    -      -16.3771  139.0000  114.6111 73

#__ type_ start__ end____ width___ exp.time_
 15 omega  -84.00  -11.00   1.0000    9.3400
omega____ theta____ kappa____ phi______ frames
    -      -16.3771  141.0000   88.0319 73

#__ type_ start__ end____ width___ exp.time_
 16 omega  -20.00   26.00   1.0000    9.3400
omega____ theta____ kappa____ phi______ frames
    -      -16.3771  -99.0000 -120.0000 46

#__ type_ start__ end____ width___ exp.time_
 17 omega  -53.00   38.00   1.0000    9.3400
omega____ theta____ kappa____ phi______ frames
    -       16.2989  -57.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
 18 omega  -57.00   27.00   1.0000    9.3400
omega____ theta____ kappa____ phi______ frames
    -       16.2989    0.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
 19 omega  -85.00    5.00   1.0000    9.3400
omega____ theta____ kappa____ phi______ frames
    -      -16.3771  -57.0000   30.0000 90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0287328000
_diffrn_orient_matrix_UB_12      0.0346238000
_diffrn_orient_matrix_UB_13      0.0115550000
_diffrn_orient_matrix_UB_21      -0.0276140000
_diffrn_orient_matrix_UB_22      0.0346960000
_diffrn_orient_matrix_UB_23      0.0020781000
_diffrn_orient_matrix_UB_31      0.0025496000
_diffrn_orient_matrix_UB_32      -0.0145325000
_diffrn_orient_matrix_UB_33      0.0325014000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10247
_reflns_number_total             11387
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         11387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.200
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0604P)²+1.7027P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          
;
 H(2), H(3), H(4), H(6), H(7), H(8) were refined isotropically.
 Disorder of C(48) on two positions (62:38).
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.02365(2) 0.77109(3) 0.51771(2) 0.01508(9) Uani 1 1 d . . . . .
Si2 Si -0.15517(2) 0.68792(3) 0.42348(2) 0.02686(11) Uani 1 1 d . . . . .
H2 H -0.0888(13) 0.6377(16) 0.4303(11) 0.044(6) Uiso 1 1 d . . . . .
Si3 Si 0.10626(2) 0.69066(3) 0.68484(2) 0.02014(10) Uani 1 1 d . . . . .
H3 H 0.1484(11) 0.7050(14) 0.7505(9) 0.030(5) Uiso 1 1 d . . . . .
Si4 Si 0.14125(2) 0.63034(3) 0.44377(2) 0.02353(11) Uani 1 1 d . . . . .
H4 H 0.1661(11) 0.6466(14) 0.5094(9) 0.029(5) Uiso 1 1 d . . . . .
F1 F 0.02859(5) 0.65812(6) 0.53397(4) 0.02154(19) Uani 1 1 d . . . . .
C1 C -0.06927(8) 0.81542(10) 0.52736(7) 0.0168(3) Uani 1 1 d . . . . .
C2 C -0.14025(8) 0.77817(10) 0.49177(7) 0.0180(3) Uani 1 1 d . . . . .
C3 C -0.20527(8) 0.81412(11) 0.50629(7) 0.0202(3) Uani 1 1 d . . . . .
H3A H -0.2518 0.7895 0.4840 0.024 Uiso 1 1 calc R U . . .
C4 C -0.20246(8) 0.88530(11) 0.55286(7) 0.0210(3) Uani 1 1 d . . . . .
H4A H -0.2466 0.9081 0.5611 0.025 Uiso 1 1 calc R U . . .
C5 C -0.13383(8) 0.92188(11) 0.58685(7) 0.0208(3) Uani 1 1 d . . . . .
H5 H -0.1314 0.9698 0.6180 0.025 Uiso 1 1 calc R U . . .
C6 C -0.06815(8) 0.88665(11) 0.57427(7) 0.0187(3) Uani 1 1 d . . . . .
H6A H -0.0221 0.9112 0.5978 0.022 Uiso 1 1 calc R U . . .
C7 C -0.18271(11) 0.75147(17) 0.34347(9) 0.0411(5) Uani 1 1 d . . . . .
H7A H -0.1875 0.7055 0.3089 0.062 Uiso 1 1 calc R U . . .
H7B H -0.1448 0.7980 0.3413 0.062 Uiso 1 1 calc R U . . .
H7C H -0.2300 0.7836 0.3391 0.062 Uiso 1 1 calc R U . . .
C8 C -0.23298(11) 0.60474(14) 0.42871(13) 0.0448(5) Uani 1 1 d . . . . .
H8A H -0.2789 0.6406 0.4225 0.067 Uiso 1 1 calc R U . . .
H8B H -0.2211 0.5745 0.4708 0.067 Uiso 1 1 calc R U . . .
H8C H -0.2390 0.5563 0.3955 0.067 Uiso 1 1 calc R U . . .
C9 C 0.10088(8) 0.83318(10) 0.57894(7) 0.0157(3) Uani 1 1 d . . . . .
C10 C 0.13080(8) 0.80330(11) 0.64443(7) 0.0175(3) Uani 1 1 d . . . . .
C11 C 0.18224(8) 0.86500(12) 0.68586(7) 0.0219(3) Uani 1 1 d . . . . .
H11 H 0.2022 0.8467 0.7290 0.026 Uiso 1 1 calc R U . . .
C12 C 0.20452(9) 0.95233(12) 0.66488(8) 0.0238(3) Uani 1 1 d . . . . .
H12 H 0.2383 0.9917 0.6938 0.029 Uiso 1 1 calc R U . . .
C13 C 0.17625(8) 0.98039(11) 0.60074(8) 0.0214(3) Uani 1 1 d . . . . .
H13 H 0.1914 1.0382 0.5860 0.026 Uiso 1 1 calc R U . . .
C14 C 0.12492(8) 0.92113(11) 0.55865(7) 0.0176(3) Uani 1 1 d . . . . .
H14 H 0.1058 0.9404 0.5156 0.021 Uiso 1 1 calc R U . . .
C15 C 0.00454(9) 0.68619(13) 0.68391(8) 0.0259(3) Uani 1 1 d . . . . .
H15A H -0.0250 0.6725 0.6405 0.039 Uiso 1 1 calc R U . . .
H15B H -0.0104 0.7472 0.6978 0.039 Uiso 1 1 calc R U . . .
H15C H -0.0033 0.6365 0.7129 0.039 Uiso 1 1 calc R U . . .
C16 C 0.13801(9) 0.57381(12) 0.65793(9) 0.0291(4) Uani 1 1 d . . . . .
H16A H 0.1255 0.5223 0.6835 0.044 Uiso 1 1 calc R U . . .
H16B H 0.1915 0.5754 0.6637 0.044 Uiso 1 1 calc R U . . .
H16C H 0.1134 0.5634 0.6127 0.044 Uiso 1 1 calc R U . . .
C17 C 0.03511(8) 0.79158(11) 0.43392(7) 0.0178(3) Uani 1 1 d . . . . .
C18 C 0.08515(8) 0.73913(11) 0.40551(7) 0.0207(3) Uani 1 1 d . . . . .
C19 C 0.09044(10) 0.76780(13) 0.34364(8) 0.0278(4) Uani 1 1 d . . . . .
H19 H 0.1226 0.7343 0.3242 0.033 Uiso 1 1 calc R U . . .
C20 C 0.04924(10) 0.84467(14) 0.31031(8) 0.0299(4) Uani 1 1 d . . . . .
H20 H 0.0542 0.8619 0.2693 0.036 Uiso 1 1 calc R U . . .
C21 C 0.00101(10) 0.89535(12) 0.33812(8) 0.0272(4) Uani 1 1 d . . . . .
H21 H -0.0268 0.9468 0.3161 0.033 Uiso 1 1 calc R U . . .
C22 C -0.00561(9) 0.86879(11) 0.39940(7) 0.0215(3) Uani 1 1 d . . . . .
H22 H -0.0380 0.9033 0.4181 0.026 Uiso 1 1 calc R U . . .
C23 C 0.07961(11) 0.52193(13) 0.42543(11) 0.0380(4) Uani 1 1 d . . . . .
H23A H 0.0602 0.5156 0.3791 0.057 Uiso 1 1 calc R U . . .
H23B H 0.0386 0.5288 0.4453 0.057 Uiso 1 1 calc R U . . .
H23C H 0.1083 0.4656 0.4424 0.057 Uiso 1 1 calc R U . . .
C24 C 0.22470(11) 0.61216(14) 0.41035(10) 0.0366(4) Uani 1 1 d . . . . .
H24A H 0.2531 0.5576 0.4312 0.055 Uiso 1 1 calc R U . . .
H24B H 0.2558 0.6687 0.4184 0.055 Uiso 1 1 calc R U . . .
H24C H 0.2080 0.6008 0.3643 0.055 Uiso 1 1 calc R U . . .
Si5 Si 0.52618(2) 0.77883(3) 0.54314(2) 0.01518(9) Uani 1 1 d . . . . .
Si6 Si 0.40965(2) 0.74679(3) 0.65215(2) 0.01918(10) Uani 1 1 d . . . . .
H6 H 0.4811(11) 0.7032(14) 0.6615(9) 0.027(5) Uiso 1 1 d . . . . .
Si7 Si 0.70098(2) 0.69713(3) 0.64327(2) 0.02421(11) Uani 1 1 d . . . . .
H7 H 0.6923(12) 0.6807(15) 0.5781(10) 0.038(6) Uiso 1 1 d . . . . .
Si8 Si 0.51643(3) 0.62492(4) 0.40533(3) 0.03876(15) Uani 1 1 d . . . . .
H8 H 0.4435(11) 0.6206(14) 0.4232(10) 0.034(5) Uiso 1 1 d . . . . .
F2 F 0.53523(5) 0.66510(6) 0.55628(4) 0.02115(19) Uani 1 1 d . . . . .
C25 C 0.42363(8) 0.80940(10) 0.52340(7) 0.0166(3) Uani 1 1 d . . . . .
C26 C 0.37678(8) 0.79314(10) 0.56599(7) 0.0172(3) Uani 1 1 d . . . . .
C27 C 0.30001(8) 0.81621(11) 0.54398(7) 0.0195(3) Uani 1 1 d . . . . .
H27 H 0.2687 0.8047 0.5712 0.023 Uiso 1 1 calc R U . . .
C28 C 0.26937(8) 0.85567(11) 0.48277(8) 0.0219(3) Uani 1 1 d . . . . .
H28 H 0.2184 0.8706 0.4696 0.026 Uiso 1 1 calc R U . . .
C29 C 0.31519(9) 0.87260(11) 0.44151(7) 0.0225(3) Uani 1 1 d . . . . .
H29 H 0.2953 0.8996 0.4006 0.027 Uiso 1 1 calc R U . . .
C30 C 0.39115(8) 0.84896(11) 0.46157(7) 0.0196(3) Uani 1 1 d . . . . .
H30 H 0.4213 0.8596 0.4333 0.024 Uiso 1 1 calc R U . . .
C31 C 0.34176(10) 0.65500(13) 0.66661(9) 0.0298(4) Uani 1 1 d . . . . .
H31A H 0.3600 0.6286 0.7096 0.045 Uiso 1 1 calc R U . . .
H31B H 0.3366 0.6043 0.6350 0.045 Uiso 1 1 calc R U . . .
H31C H 0.2937 0.6848 0.6627 0.045 Uiso 1 1 calc R U . . .
C32 C 0.41591(10) 0.84772(13) 0.71146(8) 0.0279(3) Uani 1 1 d . . . . .
H32A H 0.3673 0.8772 0.7052 0.042 Uiso 1 1 calc R U . . .
H32B H 0.4513 0.8948 0.7046 0.042 Uiso 1 1 calc R U . . .
H32C H 0.4323 0.8231 0.7551 0.042 Uiso 1 1 calc R U . . .
C33 C 0.58222(8) 0.84430(11) 0.61686(7) 0.0172(3) Uani 1 1 d . . . . .
C34 C 0.65359(9) 0.81380(11) 0.65571(7) 0.0211(3) Uani 1 1 d . . . . .
C35 C 0.69095(10) 0.87454(13) 0.70652(8) 0.0301(4) Uani 1 1 d . . . . .
H35 H 0.7375 0.8556 0.7327 0.036 Uiso 1 1 calc R U . . .
C36 C 0.66087(10) 0.96182(13) 0.71912(8) 0.0325(4) Uani 1 1 d . . . . .
H36 H 0.6873 1.0004 0.7532 0.039 Uiso 1 1 calc R U . . .
C37 C 0.59189(10) 0.99154(12) 0.68123(8) 0.0267(3) Uani 1 1 d . . . . .
H37 H 0.5715 1.0501 0.6895 0.032 Uiso 1 1 calc R U . . .
C38 C 0.55310(8) 0.93288(11) 0.63047(7) 0.0206(3) Uani 1 1 d . . . . .
H38 H 0.5066 0.9530 0.6049 0.025 Uiso 1 1 calc R U . . .
C39 C 0.66025(10) 0.59377(13) 0.67849(9) 0.0309(4) Uani 1 1 d . . . . .
H39A H 0.6788 0.5344 0.6653 0.046 Uiso 1 1 calc R U . . .
H39B H 0.6064 0.5953 0.6631 0.046 Uiso 1 1 calc R U . . .
H39C H 0.6746 0.5983 0.7252 0.046 Uiso 1 1 calc R U . . .
C40 C 0.80413(10) 0.70397(15) 0.68253(11) 0.0411(5) Uani 1 1 d . . . . .
H40A H 0.8124 0.7088 0.7289 0.062 Uiso 1 1 calc R U . . .
H40B H 0.8248 0.7596 0.6666 0.062 Uiso 1 1 calc R U . . .
H40C H 0.8283 0.6470 0.6722 0.062 Uiso 1 1 calc R U . . .
C41 C 0.56525(8) 0.80871(10) 0.47248(7) 0.0168(3) Uani 1 1 d . . . . .
C42 C 0.56026(9) 0.74902(11) 0.41717(8) 0.0227(3) Uani 1 1 d . . . . .
C43 C 0.58932(10) 0.78558(12) 0.36712(8) 0.0251(3) Uani 1 1 d . . . . .
H43 H 0.5871 0.7474 0.3307 0.030 Uiso 1 1 calc R U . . .
C44 C 0.62133(9) 0.87672(11) 0.37001(7) 0.0219(3) Uani 1 1 d . . . . .
H44 H 0.6395 0.8989 0.3357 0.026 Uiso 1 1 calc R U . . .
C45 C 0.62611(8) 0.93425(10) 0.42382(7) 0.0190(3) Uani 1 1 d . . . . .
H45 H 0.6476 0.9953 0.4262 0.023 Uiso 1 1 calc R U . . .
C46 C 0.59830(8) 0.89978(10) 0.47448(7) 0.0172(3) Uani 1 1 d . . . . .
H46 H 0.6018 0.9386 0.5109 0.021 Uiso 1 1 calc R U . . .
C47 C 0.57943(14) 0.53078(14) 0.45095(14) 0.0563(7) Uani 1 1 d . . . . .
H47A H 0.5536 0.4700 0.4453 0.084 Uiso 1 1 calc R U . . .
H47B H 0.5939 0.5472 0.4964 0.084 Uiso 1 1 calc R U . . .
H47C H 0.6235 0.5262 0.4349 0.084 Uiso 1 1 calc R U . . .
C48A C 0.5041(12) 0.5854(11) 0.3204(6) 0.057(3) Uani 0.62(4) 1 d . . P A 1
H48A H 0.4717 0.6298 0.2915 0.086 Uiso 0.62(4) 1 calc R U P A 1
H48B H 0.4821 0.5222 0.3148 0.086 Uiso 0.62(4) 1 calc R U P A 1
H48C H 0.5522 0.5836 0.3106 0.086 Uiso 0.62(4) 1 calc R U P A 1
C48B C 0.4731(14) 0.6129(13) 0.3097(6) 0.047(3) Uani 0.38(4) 1 d . . P A 2
H48D H 0.4417 0.6677 0.2941 0.071 Uiso 0.38(4) 1 calc R U P A 2
H48E H 0.4437 0.5551 0.3005 0.071 Uiso 0.38(4) 1 calc R U P A 2
H48F H 0.5131 0.6102 0.2884 0.071 Uiso 0.38(4) 1 calc R U P 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 F1 1.6021(9) . ?
Si1 C1 1.8774(15) . ?
Si1 C9 1.8692(15) . ?
Si1 C17 1.8678(15) . ?
Si2 H2 1.38(2) . ?
Si2 C2 1.8815(16) . ?
Si2 C7 1.864(2) . ?
Si2 C8 1.864(2) . ?
Si3 H3 1.423(19) . ?
Si3 C10 1.8929(15) . ?
Si3 C15 1.8676(16) . ?
Si3 C16 1.8624(18) . ?
Si4 H4 1.368(19) . ?
Si4 C18 1.8890(17) . ?
Si4 C23 1.8629(18) . ?
Si4 C24 1.8684(18) . ?
C1 C2 1.425(2) . ?
C1 C6 1.400(2) . ?
C2 C3 1.402(2) . ?
C3 H3A 0.9300 . ?
C3 C4 1.389(2) . ?
C4 H4A 0.9300 . ?
C4 C5 1.379(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(2) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.419(2) . ?
C9 C14 1.403(2) . ?
C10 C11 1.404(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.389(2) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.425(2) . ?
C17 C22 1.400(2) . ?
C18 C19 1.400(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.391(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(2) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
Si5 F2 1.6032(9) . ?
Si5 C25 1.8722(15) . ?
Si5 C33 1.8715(15) . ?
Si5 C41 1.8711(15) . ?
Si6 H6 1.414(19) . ?
Si6 C26 1.8852(15) . ?
Si6 C31 1.8642(17) . ?
Si6 C32 1.8669(17) . ?
Si7 H7 1.37(2) . ?
Si7 C34 1.8891(17) . ?
Si7 C39 1.8622(17) . ?
Si7 C40 1.8670(19) . ?
Si8 H8 1.49(2) . ?
Si8 C42 1.8900(16) . ?
Si8 C47 1.845(3) . ?
Si8 C48A 1.843(8) . ?
Si8 C48B 1.987(14) . ?
C25 C26 1.420(2) . ?
C25 C30 1.406(2) . ?
C26 C27 1.405(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.388(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.390(2) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.422(2) . ?
C33 C38 1.400(2) . ?
C34 C35 1.401(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.386(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.378(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.391(2) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.421(2) . ?
C41 C46 1.398(2) . ?
C42 C43 1.403(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.389(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.378(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.391(2) . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48A H48A 0.9600 . ?
C48A H48B 0.9600 . ?
C48A H48C 0.9600 . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Si1 C1 107.41(6) . . ?
F1 Si1 C9 108.08(6) . . ?
F1 Si1 C17 109.89(6) . . ?
C9 Si1 C1 108.81(6) . . ?
C17 Si1 C1 112.66(7) . . ?
C17 Si1 C9 109.85(6) . . ?
C2 Si2 H2 107.9(9) . . ?
C7 Si2 H2 111.0(9) . . ?
C7 Si2 C2 109.82(8) . . ?
C7 Si2 C8 108.40(10) . . ?
C8 Si2 H2 110.7(9) . . ?
C8 Si2 C2 109.06(9) . . ?
C10 Si3 H3 101.3(8) . . ?
C15 Si3 H3 107.7(8) . . ?
C15 Si3 C10 112.26(7) . . ?
C16 Si3 H3 106.7(8) . . ?
C16 Si3 C10 116.65(7) . . ?
C16 Si3 C15 111.17(8) . . ?
C18 Si4 H4 107.9(8) . . ?
C23 Si4 H4 111.8(8) . . ?
C23 Si4 C18 108.65(8) . . ?
C23 Si4 C24 109.10(9) . . ?
C24 Si4 H4 108.6(8) . . ?
C24 Si4 C18 110.82(8) . . ?
C2 C1 Si1 123.94(11) . . ?
C6 C1 Si1 117.60(11) . . ?
C6 C1 C2 118.41(13) . . ?
C1 C2 Si2 125.49(11) . . ?
C3 C2 Si2 116.36(11) . . ?
C3 C2 C1 118.09(14) . . ?
C2 C3 H3A 118.9 . . ?
C4 C3 C2 122.22(14) . . ?
C4 C3 H3A 118.9 . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 C3 119.63(14) . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.54(14) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 H6A 119.0 . . ?
C5 C6 C1 122.09(14) . . ?
C5 C6 H6A 119.0 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Si1 125.39(11) . . ?
C14 C9 Si1 115.48(10) . . ?
C14 C9 C10 118.83(13) . . ?
C9 C10 Si3 127.47(11) . . ?
C11 C10 Si3 114.85(11) . . ?
C11 C10 C9 117.62(13) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 C10 122.53(14) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.67(14) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.15(14) . . ?
C14 C13 H13 120.4 . . ?
C9 C14 H14 118.9 . . ?
C13 C14 C9 122.19(13) . . ?
C13 C14 H14 118.9 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Si1 124.83(11) . . ?
C22 C17 Si1 115.98(11) . . ?
C22 C17 C18 119.06(14) . . ?
C17 C18 Si4 124.53(12) . . ?
C19 C18 Si4 117.87(12) . . ?
C19 C18 C17 117.54(15) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.29(16) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.92(15) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.28(16) . . ?
C22 C21 H21 120.4 . . ?
C17 C22 H22 119.0 . . ?
C21 C22 C17 121.91(15) . . ?
C21 C22 H22 119.0 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F2 Si5 C25 108.36(6) . . ?
F2 Si5 C33 108.79(6) . . ?
F2 Si5 C41 108.27(6) . . ?
C33 Si5 C25 112.45(6) . . ?
C41 Si5 C25 110.17(7) . . ?
C41 Si5 C33 108.72(6) . . ?
C26 Si6 H6 109.5(8) . . ?
C31 Si6 H6 108.9(8) . . ?
C31 Si6 C26 109.45(7) . . ?
C31 Si6 C32 109.13(8) . . ?
C32 Si6 H6 109.5(8) . . ?
C32 Si6 C26 110.34(7) . . ?
C34 Si7 H7 110.3(9) . . ?
C39 Si7 H7 108.9(9) . . ?
C39 Si7 C34 110.79(7) . . ?
C39 Si7 C40 109.15(8) . . ?
C40 Si7 H7 107.4(9) . . ?
C40 Si7 C34 110.28(9) . . ?
C42 Si8 H8 112.6(8) . . ?
C42 Si8 C48B 104.9(4) . . ?
C47 Si8 H8 108.8(8) . . ?
C47 Si8 C42 112.73(9) . . ?
C47 Si8 C48B 120.5(7) . . ?
C48A Si8 H8 110.4(10) . . ?
C48A Si8 C42 109.9(3) . . ?
C48A Si8 C47 101.8(7) . . ?
C48B Si8 H8 96.2(10) . . ?
C26 C25 Si5 124.35(11) . . ?
C30 C25 Si5 117.21(11) . . ?
C30 C25 C26 118.42(13) . . ?
C25 C26 Si6 125.29(11) . . ?
C27 C26 Si6 116.26(11) . . ?
C27 C26 C25 118.41(14) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 122.03(14) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.59(14) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.64(14) . . ?
C30 C29 H29 120.2 . . ?
C25 C30 H30 119.1 . . ?
C29 C30 C25 121.90(14) . . ?
C29 C30 H30 119.1 . . ?
Si6 C31 H31A 109.5 . . ?
Si6 C31 H31B 109.5 . . ?
Si6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si6 C32 H32A 109.5 . . ?
Si6 C32 H32B 109.5 . . ?
Si6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 Si5 124.51(11) . . ?
C38 C33 Si5 116.19(11) . . ?
C38 C33 C34 119.11(14) . . ?
C33 C34 Si7 124.33(12) . . ?
C35 C34 Si7 118.10(12) . . ?
C35 C34 C33 117.57(15) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 C34 122.25(15) . . ?
C36 C35 H35 118.9 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.13(15) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.17(16) . . ?
C38 C37 H37 120.4 . . ?
C33 C38 H38 119.1 . . ?
C37 C38 C33 121.77(14) . . ?
C37 C38 H38 119.1 . . ?
Si7 C39 H39A 109.5 . . ?
Si7 C39 H39B 109.5 . . ?
Si7 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si7 C40 H40A 109.5 . . ?
Si7 C40 H40B 109.5 . . ?
Si7 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 Si5 125.34(11) . . ?
C46 C41 Si5 115.49(11) . . ?
C46 C41 C42 119.09(13) . . ?
C41 C42 Si8 125.08(12) . . ?
C43 C42 Si8 117.50(11) . . ?
C43 C42 C41 117.41(14) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 C42 122.41(14) . . ?
C44 C43 H43 118.8 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 119.92(14) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.5 . . ?
C44 C45 C46 119.05(14) . . ?
C46 C45 H45 120.5 . . ?
C41 C46 H46 118.9 . . ?
C45 C46 C41 122.12(13) . . ?
C45 C46 H46 118.9 . . ?
Si8 C47 H47A 109.5 . . ?
Si8 C47 H47B 109.5 . . ?
Si8 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si8 C48A H48A 109.5 . . ?
Si8 C48A H48B 109.5 . . ?
Si8 C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
Si8 C48B H48D 109.5 . . ?
Si8 C48B H48E 109.5 . . ?
Si8 C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -1 -29 0.0602 -0.0171 -1.0019 -29.0008 -0.3703 -0.0946 -0.9281
0 1 29 0.0822 0.0171 1.0019 29.0008 0.3703 0.0946 0.9281
0 -4 -5 0.1108 -0.0079 -3.9982 -4.9975 -0.1964 -0.1489 -0.1043
2 5 -4 0.1287 2.0035 4.9969 -4.0047 0.1843 0.1097 -0.1977
-5 -2 0 0.1872 -5.0007 -1.9988 0.0040 -0.2128 0.0687 0.0164
4 1 -5 0.2237 3.9971 0.9990 -5.0031 0.0916 -0.0861 -0.1669
1 0 0 0.3138 0.9996 -0.0000 -0.0005 0.0287 -0.0276 0.0025
-5 0 -2 0.1923 -4.9992 -0.0001 -1.9975 -0.1667 0.1339 -0.0777

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
####################################################################### 
# 
# 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_toma29_19
_database_code_depnum_ccdc_archive 'CCDC 1512917'
_audit_update_record             
;
2016-10-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2015-03-23
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H21 F1 Si1'
_chemical_formula_sum            'C24 H21 F Si'
_chemical_formula_weight         356.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H21 Si F'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   23.2278(6)
_cell_length_b                   23.2278(6)
_cell_length_c                   25.4534(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11893.0(7)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    24231
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      72.2990
_cell_measurement_theta_min      3.7880
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.1515
_exptl_crystal_size_mid          0.1108
_exptl_crystal_size_min          0.0697
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            70634
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.83
_diffrn_reflns_theta_min         2.80
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9970
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -116.00   -8.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -19.0000  -30.0000 108

#__ type_ start__ end____ width___ exp.time_
  2 omega -123.00   47.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000    0.0000  120.0000 170

#__ type_ start__ end____ width___ exp.time_
  3 omega   57.00  127.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988  178.0000 -180.0000 70

#__ type_ start__ end____ width___ exp.time_
  4 omega   13.00   59.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
  5 omega   13.00   70.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000 -180.0000 57

#__ type_ start__ end____ width___ exp.time_
  6 omega   57.00  114.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988 -178.0000  -90.0000 57

#__ type_ start__ end____ width___ exp.time_
  7 omega    2.00   82.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988  -99.0000  -60.0000 80

#__ type_ start__ end____ width___ exp.time_
  8 omega   18.00   44.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   18.00   48.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
 10 omega   63.00  112.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
 11 omega   25.00  100.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   38.0000  -30.0000 75

#__ type_ start__ end____ width___ exp.time_
 12 omega   13.00   62.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000    0.0000 49

#__ type_ start__ end____ width___ exp.time_
 13 omega   16.00   61.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000   90.0000 45

#__ type_ start__ end____ width___ exp.time_
 14 omega   69.00   97.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
 15 omega   85.00  114.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 29

#__ type_ start__ end____ width___ exp.time_
 16 omega   81.00  107.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   43.00   90.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
 18 omega   81.00  107.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   82.00  108.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   72.0000   -0.0447 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   85.00  165.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   60.0000 -166.2082 80

#__ type_ start__ end____ width___ exp.time_
 21 omega   81.00  178.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
 22 omega   82.00  177.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
 23 omega  112.00  177.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 65

#__ type_ start__ end____ width___ exp.time_
 24 omega   49.00  121.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -60.0000 72

#__ type_ start__ end____ width___ exp.time_
 25 omega   81.00  107.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 26 omega   85.00  111.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 27 omega   31.00   89.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
 28 omega   85.00  111.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 29 omega  119.00  173.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 54

#__ type_ start__ end____ width___ exp.time_
 30 omega   85.00  112.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 31 omega   85.00  119.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000    0.0000 34

#__ type_ start__ end____ width___ exp.time_
 32 omega   81.00  107.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 33 omega  112.00  173.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   74.0000   41.7574 61

#__ type_ start__ end____ width___ exp.time_
 34 omega   85.00  112.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 35 omega   81.00  107.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 36 omega   33.00  109.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   60.0000 76

#__ type_ start__ end____ width___ exp.time_
 37 omega  113.00  149.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 36

#__ type_ start__ end____ width___ exp.time_
 38 omega   85.00  122.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
 39 omega   44.00   92.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000  -60.0000 48

#__ type_ start__ end____ width___ exp.time_
 40 omega   81.00  107.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 41 omega   81.00  176.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 42 omega   81.00  108.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 43 omega   81.00  111.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
 44 omega  115.00  178.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 63

#__ type_ start__ end____ width___ exp.time_
 45 omega   85.00  148.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -180.0000 63

#__ type_ start__ end____ width___ exp.time_
 46 omega   85.00  112.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 47 omega   85.00  143.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 58

#__ type_ start__ end____ width___ exp.time_
 48 omega   85.00  177.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -30.0000 92

#__ type_ start__ end____ width___ exp.time_
 49 omega   41.00  121.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
 50 omega   85.00  111.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 51 omega  127.00  154.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 52 omega   81.00  107.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 53 omega   41.00  119.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   60.0000 78

#__ type_ start__ end____ width___ exp.time_
 54 omega   83.00  108.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   74.0000   41.7574 25

#__ type_ start__ end____ width___ exp.time_
 55 omega  143.00  170.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -77.5587 27

#__ type_ start__ end____ width___ exp.time_
 56 omega   85.00  112.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -77.5587 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0713822000
_diffrn_orient_matrix_UB_12      0.0206560000
_diffrn_orient_matrix_UB_13      0.0172007000
_diffrn_orient_matrix_UB_21      -0.0151718000
_diffrn_orient_matrix_UB_22      -0.0721984000
_diffrn_orient_matrix_UB_23      -0.0066023000
_diffrn_orient_matrix_UB_31      0.0229222000
_diffrn_orient_matrix_UB_32      0.0144976000
_diffrn_orient_matrix_UB_33      -0.0576492000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4490
_reflns_number_total             5207
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         5207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.038
_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)+(0.0564P)²+9.3945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1248
_refine_special_details          
;
Disorder of Si(2), F(2), C(9) to C(32) on two positions with a 66:34 
distribution.


Disordered solvent on a three-fold axes could not be identified as one of the 
used solvents. The electron density was treated with the SQUEEZE procedure of 
Olex2 program (Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; 
Puschmann, H., J. Appl. Cryst. (2009). 42, 339-341.)
The sum formular and further calculations disregard this electron density.



Total solvent accessible volume / cell = 423.4 Ang^3 [3.6%]
Total electron count / cell = 130.9

gridding: (120,120,135)
Void #Grid points Vol/A^3 Vol/%  Centre of mass (frac)   Eigenvectors (frac)
   1      23069   141.1   1.2  (-0.000,-0.000, 0.000)  1  ( 0.707, 0.707, 0.000)
                                                       2  ( 0.000, 0.000, 1.000)
                                                       3  (-0.707, 0.707, 0.000)
   2      23069   141.1   1.2  ( 0.333, 0.667, 0.667)  1  ( 0.707, 0.707, 0.000)
                                                       2  ( 0.000, 0.000, 1.000)
                                                       3  ( 0.707,-0.707, 0.000)
   3      23069   141.1   1.2  ( 0.667, 0.333, 0.333)  1  ( 0.707, 0.707, 0.000)
                                                       2  ( 0.000, 0.000, 1.000)
                                                       3  ( 0.707,-0.707, 0.000)

Void  Vol/Ang^3  #Electrons
   1      141.1         43.6
   2      141.1         43.6
   3      141.1         43.6
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.0000 0.0000 0.37965(3) 0.04073(17) Uani 1 3 d S T P . .
F1 F 0.0000 0.0000 0.31625(5) 0.0459(3) Uani 1 3 d S T P . .
C1 C 0.07571(8) -0.00111(8) 0.40266(5) 0.0432(3) Uani 1 1 d . . . . .
C2 C 0.14093(8) 0.04446(8) 0.38594(5) 0.0427(3) Uani 1 1 d . . . . .
C3 C 0.19433(9) 0.04081(9) 0.40717(6) 0.0496(4) Uani 1 1 d . . . . .
H3 H 0.2374 0.0710 0.3964 0.059 Uiso 1 1 calc R U . . .
C4 C 0.18416(9) -0.00737(10) 0.44422(6) 0.0532(4) Uani 1 1 d . . . . .
H4 H 0.2203 -0.0092 0.4580 0.064 Uiso 1 1 calc R U . . .
C5 C 0.12072(9) -0.05241(9) 0.46056(6) 0.0525(4) Uani 1 1 d . . . . .
H5 H 0.1139 -0.0847 0.4853 0.063 Uiso 1 1 calc R U . . .
C6 C 0.06727(9) -0.04925(9) 0.43996(6) 0.0472(4) Uani 1 1 d . . . . .
H6 H 0.0246 -0.0799 0.4511 0.057 Uiso 1 1 calc R U . . .
C7 C 0.15288(8) 0.09663(8) 0.34680(6) 0.0459(4) Uani 1 1 d . . . . .
H7 H 0.1180 0.1046 0.3407 0.055 Uiso 1 1 calc R U . . .
C8 C 0.20806(9) 0.13287(9) 0.31970(7) 0.0541(4) Uani 1 1 d . . . . .
H8A H 0.2443 0.1267 0.3244 0.065 Uiso 1 1 calc R U . . .
H8B H 0.2106 0.1645 0.2960 0.065 Uiso 1 1 calc R U . . .
Si2A Si 0.39696(5) 0.21765(5) 0.46476(3) 0.0387(2) Uani 0.6566(14) 1 d . . P A
1
F2A F 0.32894(7) 0.15881(7) 0.48909(5) 0.0457(3) Uani 0.6566(14) 1 d . . P A 1
C9A C 0.40049(10) 0.20192(10) 0.39291(5) 0.0466(6) Uani 0.6566(14) 1 d G . P A
1
C10A C 0.37966(13) 0.14021(9) 0.37012(8) 0.0555(9) Uani 0.6566(14) 1 d G . P A
1
C11A C 0.38413(16) 0.13502(12) 0.31605(8) 0.0791(14) Uani 0.6566(14) 1 d G . P
A 1
H11A H 0.3702 0.0937 0.3008 0.095 Uiso 0.6566(14) 1 calc R U P A 1
C12A C 0.40942(16) 0.19155(15) 0.28476(5) 0.0875(13) Uani 0.6566(14) 1 d G . P
A 1
H12A H 0.4124 0.1881 0.2486 0.105 Uiso 0.6566(14) 1 calc R U P A 1
C13A C 0.43024(15) 0.25327(12) 0.30755(8) 0.0813(13) Uani 0.6566(14) 1 d G . P
A 1
H13A H 0.4472 0.2911 0.2866 0.098 Uiso 0.6566(14) 1 calc R U P A 1
C14A C 0.42578(12) 0.25846(9) 0.36163(8) 0.0624(8) Uani 0.6566(14) 1 d G . P A
1
H14A H 0.4397 0.2998 0.3769 0.075 Uiso 0.6566(14) 1 calc R U P A 1
C15A C 0.35728(18) 0.07972(17) 0.40262(16) 0.0608(8) Uani 0.6566(14) 1 d . . P
A 1
H15A H 0.3571 0.0854 0.4388 0.073 Uiso 0.6566(14) 1 calc R U P A 1
C16A C 0.33763(19) 0.0189(2) 0.38627(18) 0.0751(10) Uani 0.6566(14) 1 d . . P A
1
H16C H 0.3368 0.0102 0.3505 0.090 Uiso 0.6566(14) 1 calc R U P A 1
H16D H 0.3246 -0.0154 0.4105 0.090 Uiso 0.6566(14) 1 calc R U P A 1
C17A C 0.39583(9) 0.29758(8) 0.47564(8) 0.0423(5) Uani 0.6566(14) 1 d G . P A 1
C18A C 0.34598(8) 0.30840(8) 0.45651(7) 0.0444(5) Uani 0.6566(14) 1 d G . P A 1
C19A C 0.34911(9) 0.36896(9) 0.46530(9) 0.067(3) Uani 0.6566(14) 1 d G . P A 1
H19A H 0.3158 0.3762 0.4525 0.080 Uiso 0.6566(14) 1 calc R U P A 1
C20A C 0.40209(11) 0.41871(7) 0.49320(10) 0.0645(8) Uani 0.6566(14) 1 d G . P A
1
H20A H 0.4042 0.4592 0.4991 0.077 Uiso 0.6566(14) 1 calc R U P A 1
C21A C 0.45194(9) 0.40789(9) 0.51232(9) 0.0597(10) Uani 0.6566(14) 1 d G . P A
1
H21A H 0.4874 0.4412 0.5310 0.072 Uiso 0.6566(14) 1 calc R U P A 1
C22A C 0.44882(8) 0.34732(10) 0.50354(9) 0.0512(8) Uani 0.6566(14) 1 d G . P A
1
H22A H 0.4822 0.3401 0.5163 0.061 Uiso 0.6566(14) 1 calc R U P A 1
C23A C 0.28783(17) 0.25618(15) 0.42798(12) 0.0442(7) Uani 0.6566(14) 1 d . . P
A 1
H23A H 0.2924 0.2222 0.4130 0.053 Uiso 0.6566(14) 1 calc R U P A 1
C24A C 0.22996(17) 0.25328(17) 0.42171(11) 0.0548(7) Uani 0.6566(14) 1 d . . P
A 1
H24C H 0.2231 0.2862 0.4360 0.066 Uiso 0.6566(14) 1 calc R U P A 1
H24D H 0.1961 0.2183 0.4030 0.066 Uiso 0.6566(14) 1 calc R U P A 1
C25A C 0.47023(7) 0.21959(9) 0.49925(6) 0.0421(5) Uani 0.6566(14) 1 d G . P A 1
C26A C 0.47727(9) 0.21934(11) 0.55347(6) 0.0469(8) Uani 0.6566(14) 1 d G . P A
1
C27A C 0.53391(10) 0.22273(12) 0.57493(6) 0.0554(7) Uani 0.6566(14) 1 d G . P A
1
H27A H 0.5386 0.2226 0.6112 0.066 Uiso 0.6566(14) 1 calc R U P A 1
C28A C 0.58351(8) 0.22636(12) 0.54218(8) 0.0588(10) Uani 0.6566(14) 1 d G . P A
1
H28A H 0.6214 0.2286 0.5565 0.071 Uiso 0.6566(14) 1 calc R U P A 1
C29A C 0.57647(8) 0.22661(11) 0.48796(8) 0.0560(7) Uani 0.6566(14) 1 d G . P A
1
H29A H 0.6096 0.2290 0.4660 0.067 Uiso 0.6566(14) 1 calc R U P A 1
C30A C 0.51982(9) 0.22322(9) 0.46650(5) 0.0471(6) Uani 0.6566(14) 1 d G . P A 1
H30A H 0.5151 0.2234 0.4302 0.057 Uiso 0.6566(14) 1 calc R U P A 1
C31A C 0.42567(15) 0.21729(15) 0.58996(11) 0.0554(7) Uani 0.6566(14) 1 d . . P
A 1
H31A H 0.3903 0.2190 0.5744 0.067 Uiso 0.6566(14) 1 calc R U P A 1
C32A C 0.4249(2) 0.2134(2) 0.64127(15) 0.0728(13) Uani 0.6566(14) 1 d . . P A 1
H32C H 0.4590 0.2115 0.6588 0.087 Uiso 0.6566(14) 1 calc R U P A 1
H32D H 0.3902 0.2124 0.6602 0.087 Uiso 0.6566(14) 1 calc R U P A 1
Si2B Si 0.42430(10) 0.24170(10) 0.45444(6) 0.0384(4) Uani 0.3434(14) 1 d . . P
A 2
F2B F 0.49642(13) 0.29488(13) 0.43261(10) 0.0476(7) Uani 0.3434(14) 1 d . . P A
2
C9B C 0.39232(16) 0.16507(13) 0.41192(12) 0.0398(9) Uani 0.3434(14) 1 d G . P A
2
C10B C 0.3895(2) 0.16618(15) 0.35741(12) 0.0470(15) Uani 0.3434(14) 1 d G . P A
2
C11B C 0.3650(2) 0.10738(19) 0.32906(9) 0.0587(18) Uani 0.3434(14) 1 d G . P A
2
H11B H 0.3631 0.1081 0.2926 0.070 Uiso 0.3434(14) 1 calc R U P A 2
C12B C 0.3432(2) 0.04748(15) 0.35522(13) 0.0515(12) Uani 0.3434(14) 1 d G . P A
2
H12B H 0.3268 0.0081 0.3363 0.062 Uiso 0.3434(14) 1 calc R U P A 2
C13B C 0.34599(18) 0.04636(13) 0.40974(13) 0.0454(12) Uani 0.3434(14) 1 d G . P
A 2
H13B H 0.3314 0.0063 0.4272 0.054 Uiso 0.3434(14) 1 calc R U P A 2
C14B C 0.37056(17) 0.10516(16) 0.43809(9) 0.0424(10) Uani 0.3434(14) 1 d G . P
A 2
H14B H 0.3724 0.1044 0.4746 0.051 Uiso 0.3434(14) 1 calc R U P A 2
C15B C 0.4158(3) 0.2302(3) 0.3288(2) 0.0508(13) Uani 0.3434(14) 1 d . . P A 2
H15B H 0.4190 0.2663 0.3472 0.061 Uiso 0.3434(14) 1 calc R U P A 2
C16B C 0.4344(4) 0.2394(3) 0.2802(3) 0.0685(17) Uani 0.3434(14) 1 d . . P A 2
H16A H 0.4318 0.2044 0.2606 0.082 Uiso 0.3434(14) 1 calc R U P A 2
H16B H 0.4504 0.2810 0.2649 0.082 Uiso 0.3434(14) 1 calc R U P A 2
C17B C 0.36992(18) 0.27988(16) 0.45017(13) 0.0428(10) Uani 0.3434(14) 1 d G . P
A 2
C18B C 0.38965(16) 0.34335(16) 0.46876(14) 0.0514(12) Uani 0.3434(14) 1 d G . P
A 2
C19B C 0.3491(2) 0.37083(16) 0.46120(18) 0.054(4) Uani 0.3434(14) 1 d G . P A 2
H19B H 0.3623 0.4133 0.4736 0.064 Uiso 0.3434(14) 1 calc R U P A 2
C20B C 0.2888(2) 0.3348(2) 0.43504(19) 0.0768(19) Uani 0.3434(14) 1 d G . P A 2
H20B H 0.2617 0.3532 0.4300 0.092 Uiso 0.3434(14) 1 calc R U P A 2
C21B C 0.26910(17) 0.2713(2) 0.41644(17) 0.0601(18) Uani 0.3434(14) 1 d G . P A
2
H21B H 0.2288 0.2473 0.3989 0.072 Uiso 0.3434(14) 1 calc R U P A 2
C22B C 0.3096(2) 0.24387(15) 0.42401(15) 0.0489(14) Uani 0.3434(14) 1 d G . P A
2
H22B H 0.2964 0.2014 0.4116 0.059 Uiso 0.3434(14) 1 calc R U P A 2
C23B C 0.4515(3) 0.3792(4) 0.4999(2) 0.0536(17) Uani 0.3434(14) 1 d . . P A 2
H23B H 0.4834 0.3664 0.4963 0.064 Uiso 0.3434(14) 1 calc R U P A 2
C24B C 0.4641(5) 0.4289(4) 0.5328(2) 0.066(2) Uani 0.3434(14) 1 d . . P A 2
H24A H 0.4330 0.4427 0.5371 0.080 Uiso 0.3434(14) 1 calc R U P A 2
H24B H 0.5038 0.4497 0.5514 0.080 Uiso 0.3434(14) 1 calc R U P A 2
C25B C 0.43408(16) 0.22531(17) 0.52592(9) 0.0389(9) Uani 0.3434(14) 1 d G . P A
2
C26B C 0.48453(16) 0.2147(2) 0.54398(12) 0.0486(17) Uani 0.3434(14) 1 d G . P A
2
C27B C 0.49085(17) 0.2069(2) 0.59743(14) 0.0526(12) Uani 0.3434(14) 1 d G . P A
2
H27B H 0.5246 0.1999 0.6095 0.063 Uiso 0.3434(14) 1 calc R U P A 2
C28B C 0.4467(2) 0.2097(2) 0.63283(9) 0.058(2) Uani 0.3434(14) 1 d G . P A 2
H28B H 0.4510 0.2045 0.6686 0.069 Uiso 0.3434(14) 1 calc R U P A 2
C29B C 0.39628(19) 0.2203(2) 0.61477(11) 0.0530(12) Uani 0.3434(14) 1 d G . P A
2
H29B H 0.3668 0.2221 0.6385 0.064 Uiso 0.3434(14) 1 calc R U P A 2
C30B C 0.38996(14) 0.22808(17) 0.56132(12) 0.0444(10) Uani 0.3434(14) 1 d G . P
A 2
H30B H 0.3562 0.2352 0.5492 0.053 Uiso 0.3434(14) 1 calc R U P A 2
C31B C 0.5346(3) 0.2136(2) 0.5070(2) 0.0501(11) Uani 0.3434(14) 1 d . . P A 2
H31B H 0.5213 0.2025 0.4723 0.060 Uiso 0.3434(14) 1 calc R U P A 2
C32B C 0.5939(4) 0.2263(4) 0.5184(3) 0.0620(19) Uani 0.3434(14) 1 d . . P A 2
H32A H 0.6097 0.2377 0.5526 0.074 Uiso 0.3434(14) 1 calc R U P A 2
H32B H 0.6209 0.2241 0.4925 0.074 Uiso 0.3434(14) 1 calc R U P 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 F1 1.6140(15) . ?
Si1 C1 1.8660(16) . ?
Si1 C1 1.8660(16) 2 ?
Si1 C1 1.8660(16) 3 ?
C1 C2 1.412(2) . ?
C1 C6 1.404(2) . ?
C2 C3 1.394(2) . ?
C2 C7 1.484(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.322(2) . ?
C8 H8A 0.9300 . ?
C8 H8B 0.9300 . ?
Si2A F2A 1.6089(17) . ?
Si2A C9A 1.8747(16) . ?
Si2A C17A 1.8902(16) . ?
Si2A C25A 1.8952(15) . ?
C9A C10A 1.3900 . ?
C9A C14A 1.3900 . ?
C10A C11A 1.3900 . ?
C10A C15A 1.482(4) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9300 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9300 . ?
C13A C14A 1.3900 . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9300 . ?
C15A C16A 1.317(5) . ?
C16A H16C 0.9300 . ?
C16A H16D 0.9300 . ?
C17A C18A 1.3900 . ?
C17A C22A 1.3900 . ?
C18A C19A 1.3900 . ?
C18A C23A 1.478(3) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.3900 . ?
C20A H20A 0.9300 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9300 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9300 . ?
C23A H23A 0.9300 . ?
C23A C24A 1.322(4) . ?
C24A H24C 0.9300 . ?
C24A H24D 0.9300 . ?
C25A C26A 1.3900 . ?
C25A C30A 1.3900 . ?
C26A C27A 1.3900 . ?
C26A C31A 1.498(3) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.3900 . ?
C28A H28A 0.9300 . ?
C28A C29A 1.3900 . ?
C29A H29A 0.9300 . ?
C29A C30A 1.3900 . ?
C30A H30A 0.9300 . ?
C31A H31A 0.9300 . ?
C31A C32A 1.309(5) . ?
C32A H32C 0.9300 . ?
C32A H32D 0.9300 . ?
Si2B F2B 1.604(3) . ?
Si2B C9B 1.889(3) . ?
Si2B C17B 1.875(3) . ?
Si2B C25B 1.896(3) . ?
C9B C10B 1.3900 . ?
C9B C14B 1.3900 . ?
C10B C11B 1.3900 . ?
C10B C15B 1.486(6) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.3900 . ?
C12B H12B 0.9300 . ?
C12B C13B 1.3900 . ?
C13B H13B 0.9300 . ?
C13B C14B 1.3900 . ?
C14B H14B 0.9300 . ?
C15B H15B 0.9300 . ?
C15B C16B 1.292(8) . ?
C16B H16A 0.9300 . ?
C16B H16B 0.9300 . ?
C17B C18B 1.3900 . ?
C17B C22B 1.3900 . ?
C18B C19B 1.3900 . ?
C18B C23B 1.480(7) . ?
C19B H19B 0.9300 . ?
C19B C20B 1.3900 . ?
C20B H20B 0.9300 . ?
C20B C21B 1.3900 . ?
C21B H21B 0.9300 . ?
C21B C22B 1.3900 . ?
C22B H22B 0.9300 . ?
C23B H23B 0.9300 . ?
C23B C24B 1.335(9) . ?
C24B H24A 0.9300 . ?
C24B H24B 0.9300 . ?
C25B C26B 1.3900 . ?
C25B C30B 1.3900 . ?
C26B C27B 1.3900 . ?
C26B C31B 1.507(6) . ?
C27B H27B 0.9300 . ?
C27B C28B 1.3900 . ?
C28B H28B 0.9300 . ?
C28B C29B 1.3900 . ?
C29B H29B 0.9300 . ?
C29B C30B 1.3900 . ?
C30B H30B 0.9300 . ?
C31B H31B 0.9300 . ?
C31B C32B 1.288(9) . ?
C32B H32A 0.9300 . ?
C32B H32B 0.9300 . ?

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
F1 Si1 C1 108.29(5) . . ?
F1 Si1 C1 108.29(5) . 2 ?
F1 Si1 C1 108.29(5) . 3 ?
C1 Si1 C1 110.62(5) 2 . ?
C1 Si1 C1 110.63(5) 3 . ?
C1 Si1 C1 110.63(5) 3 2 ?
C2 C1 Si1 124.08(11) . . ?
C6 C1 Si1 117.77(12) . . ?
C6 C1 C2 118.12(15) . . ?
C1 C2 C7 120.48(14) . . ?
C3 C2 C1 119.43(14) . . ?
C3 C2 C7 120.08(15) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.91(16) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.18(16) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.54(15) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 H6 119.1 . . ?
C5 C6 C1 121.81(16) . . ?
C5 C6 H6 119.1 . . ?
C2 C7 H7 116.7 . . ?
C8 C7 C2 126.60(16) . . ?
C8 C7 H7 116.7 . . ?
C7 C8 H8A 120.0 . . ?
C7 C8 H8B 120.0 . . ?
H8A C8 H8B 120.0 . . ?
F2A Si2A C9A 109.27(9) . . ?
F2A Si2A C17A 106.74(9) . . ?
F2A Si2A C25A 109.31(9) . . ?
C9A Si2A C17A 110.95(9) . . ?
C9A Si2A C25A 109.29(9) . . ?
C17A Si2A C25A 111.23(9) . . ?
C10A C9A Si2A 125.55(12) . . ?
C10A C9A C14A 120.0 . . ?
C14A C9A Si2A 114.45(12) . . ?
C9A C10A C15A 121.4(2) . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A C15A 118.4(2) . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C9A C14A H14A 120.0 . . ?
C13A C14A C9A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C10A C15A H15A 116.2 . . ?
C16A C15A C10A 127.6(4) . . ?
C16A C15A H15A 116.2 . . ?
C15A C16A H16C 120.0 . . ?
C15A C16A H16D 120.0 . . ?
H16C C16A H16D 120.0 . . ?
C18A C17A Si2A 123.25(11) . . ?
C18A C17A C22A 120.0 . . ?
C22A C17A Si2A 116.74(11) . . ?
C17A C18A C19A 120.0 . . ?
C17A C18A C23A 121.72(18) . . ?
C19A C18A C23A 118.26(18) . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C17A C22A H22A 120.0 . . ?
C21A C22A C17A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C18A C23A H23A 116.9 . . ?
C24A C23A C18A 126.2(3) . . ?
C24A C23A H23A 116.9 . . ?
C23A C24A H24C 120.0 . . ?
C23A C24A H24D 120.0 . . ?
H24C C24A H24D 120.0 . . ?
C26A C25A Si2A 124.47(10) . . ?
C26A C25A C30A 120.0 . . ?
C30A C25A Si2A 115.51(10) . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A C31A 121.44(16) . . ?
C27A C26A C31A 118.54(16) . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C25A C30A H30A 120.0 . . ?
C29A C30A C25A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C26A C31A H31A 116.4 . . ?
C32A C31A C26A 127.2(3) . . ?
C32A C31A H31A 116.4 . . ?
C31A C32A H32C 120.0 . . ?
C31A C32A H32D 120.0 . . ?
H32C C32A H32D 120.0 . . ?
F2B Si2B C9B 107.13(16) . . ?
F2B Si2B C17B 107.87(17) . . ?
F2B Si2B C25B 107.66(16) . . ?
C9B Si2B C25B 113.01(17) . . ?
C17B Si2B C9B 111.84(17) . . ?
C17B Si2B C25B 109.11(16) . . ?
C10B C9B Si2B 123.67(19) . . ?
C10B C9B C14B 120.0 . . ?
C14B C9B Si2B 116.33(19) . . ?
C9B C10B C11B 120.0 . . ?
C9B C10B C15B 120.5(3) . . ?
C11B C10B C15B 119.4(3) . . ?
C10B C11B H11B 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C9B C14B H14B 120.0 . . ?
C13B C14B C9B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C10B C15B H15B 117.6 . . ?
C16B C15B C10B 124.7(6) . . ?
C16B C15B H15B 117.6 . . ?
C15B C16B H16A 120.0 . . ?
C15B C16B H16B 120.0 . . ?
H16A C16B H16B 120.0 . . ?
C18B C17B Si2B 122.6(2) . . ?
C18B C17B C22B 120.0 . . ?
C22B C17B Si2B 117.2(2) . . ?
C17B C18B C23B 119.4(4) . . ?
C19B C18B C17B 120.0 . . ?
C19B C18B C23B 120.4(4) . . ?
C18B C19B H19B 120.0 . . ?
C18B C19B C20B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C17B C22B H22B 120.0 . . ?
C21B C22B C17B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C18B C23B H23B 118.2 . . ?
C24B C23B C18B 123.5(7) . . ?
C24B C23B H23B 118.2 . . ?
C23B C24B H24A 120.0 . . ?
C23B C24B H24B 120.0 . . ?
H24A C24B H24B 120.0 . . ?
C26B C25B Si2B 123.31(18) . . ?
C26B C25B C30B 120.0 . . ?
C30B C25B Si2B 116.59(18) . . ?
C25B C26B C31B 121.6(3) . . ?
C27B C26B C25B 120.0 . . ?
C27B C26B C31B 118.4(3) . . ?
C26B C27B H27B 120.0 . . ?
C26B C27B C28B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C29B C28B C27B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C28B C29B C30B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C25B C30B H30B 120.0 . . ?
C29B C30B C25B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C26B C31B H31B 116.5 . . ?
C32B C31B C26B 127.0(6) . . ?
C32B C31B H31B 116.5 . . ?
C31B C32B H32A 120.0 . . ?
C31B C32B H32B 120.0 . . ?
H32A C32B H32B 120.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 141.1 43.6 ?
2 0.333 0.667 0.667 141.1 43.6 ?
3 0.667 0.333 0.333 141.1 43.6 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 -1 -1 0.0348 0.9981 -1.0004 -0.9995 0.0334 0.0637 0.0660
-1 1 1 0.0348 -0.9981 1.0004 0.9995 -0.0334 -0.0637 -0.0660
2 1 -16 0.0413 1.9679 0.6743 -16.2507 -0.1251 0.0287 0.9917
-11 -1 8 0.0185 -11.2300 -0.6215 7.7578 -0.6810 0.1640 -0.7137
12 0 8 0.0450 11.5708 0.0478 7.6125 0.9579 -0.2293 -0.1729
2 -5 4 0.0723 2.0048 -5.0012 4.0037 0.1087 0.3042 -0.2574
-2 5 -4 0.0723 -2.0048 5.0012 -4.0037 -0.1087 -0.3042 0.2574

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_toma06_1
_database_code_depnum_ccdc_archive 'CCDC 1512903'
_audit_update_record             
;
2016-10-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2014-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.12 svn.r2899 for OlexSys, GUI svn.r4796)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H12 F1 I3 Si1, 0.5 (C5 H12)squeezed'
_chemical_formula_sum            'C20.50 H18 F I3 Si'
_chemical_formula_weight         692.14
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H12 I3 Si F'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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      trigonal
_space_group_IT_number           159
_space_group_name_H-M_alt        'P 3 1 c'
_space_group_name_Hall           'P 3 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   14.5289(4)
_cell_length_b                   14.5289(4)
_cell_length_c                   5.78666(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1057.85(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8387
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.1190
_cell_measurement_theta_min      3.4570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    35.435
_exptl_absorpt_correction_T_max  0.294
_exptl_absorpt_correction_T_min  0.019
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.1942
_exptl_crystal_size_mid          0.0384
_exptl_crystal_size_min          0.0329
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            17665
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.46
_diffrn_reflns_theta_min         3.51
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9967
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -41.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -57.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
  2 omega -109.00  -57.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000 -158.0000 -103.0000 52

#__ type_ start__ end____ width___ exp.time_
  3 omega -102.00  -75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -57.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -43.00   -6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000    0.0000 37

#__ type_ start__ end____ width___ exp.time_
  5 omega   69.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.9488   77.0000  -90.0000 45

#__ type_ start__ end____ width___ exp.time_
  6 omega   18.00   61.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.9488   77.0000  150.0000 43

#__ type_ start__ end____ width___ exp.time_
  7 omega  -32.00   57.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.9488  -19.0000  150.0000 89

#__ type_ start__ end____ width___ exp.time_
  8 omega   16.00   56.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.9488   77.0000  -30.0000 40

#__ type_ start__ end____ width___ exp.time_
  9 omega   16.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.9488   77.0000   90.0000 98

#__ type_ start__ end____ width___ exp.time_
 10 omega   13.00   59.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.9488   77.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
 11 omega   65.00  125.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.9488  178.0000   30.0000 60

#__ type_ start__ end____ width___ exp.time_
 12 omega   13.00   65.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.9488   77.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
 13 omega   58.00  101.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.9488  178.0000  -90.0000 43

#__ type_ start__ end____ width___ exp.time_
 14 omega   26.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.9488   38.0000   30.0000 50

#__ type_ start__ end____ width___ exp.time_
 15 omega    1.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.9488  -99.0000   90.0000 81

#__ type_ start__ end____ width___ exp.time_
 16 omega   15.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.9488   77.0000 -150.0000 97

#__ type_ start__ end____ width___ exp.time_
 17 omega   68.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.9488   77.0000  150.0000 35

#__ type_ start__ end____ width___ exp.time_
 18 omega   81.00  124.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 43

#__ type_ start__ end____ width___ exp.time_
 19 omega   48.00  141.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
 20 omega   31.00  105.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
 21 omega   98.00  136.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000  -30.0000 38

#__ type_ start__ end____ width___ exp.time_
 22 omega   85.00  112.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 23 omega   85.00  178.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 93

#__ type_ start__ end____ width___ exp.time_
 24 omega   82.00  109.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 25 omega   81.00  108.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 26 omega   85.00  112.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 27 omega  133.00  161.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
 28 omega   85.00  125.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
 29 omega   86.00  111.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 30 omega   85.00  121.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
 31 omega   82.00  107.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   76.0000   50.6959 25

#__ type_ start__ end____ width___ exp.time_
 32 omega   32.00  109.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  120.0000 77

#__ type_ start__ end____ width___ exp.time_
 33 omega   43.00   68.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 34 omega   81.00  107.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 35 omega   82.00  178.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 96

#__ type_ start__ end____ width___ exp.time_
 36 omega   85.00  159.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 74

#__ type_ start__ end____ width___ exp.time_
 37 omega   81.00  108.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 38 omega   86.00  162.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -60.0000 76

#__ type_ start__ end____ width___ exp.time_
 39 omega   85.00  178.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
 40 omega   41.00   97.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   90.0000 56

#__ type_ start__ end____ width___ exp.time_
 41 omega   82.00  173.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
 42 omega   82.00  122.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   30.0000 40

#__ type_ start__ end____ width___ exp.time_
 43 omega   85.00  178.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
 44 omega  129.00  170.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -150.0000 41

#__ type_ start__ end____ width___ exp.time_
 45 omega  126.00  177.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
 46 omega   85.00  113.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
 47 omega   86.00  111.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 48 omega   81.00  107.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 49 omega   81.00  178.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -180.0000 97

#__ type_ start__ end____ width___ exp.time_
 50 omega   81.00  107.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 51 omega   83.00  121.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   67.0000 -108.2479 38

#__ type_ start__ end____ width___ exp.time_
 52 omega  119.00  146.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   76.0000  124.4213 27

#__ type_ start__ end____ width___ exp.time_
 53 omega   47.00  109.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   30.0000 62

#__ type_ start__ end____ width___ exp.time_
 54 omega   82.00  109.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   76.0000  124.4213 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0304493000
_diffrn_orient_matrix_UB_12      0.0059868000
_diffrn_orient_matrix_UB_13      -0.2523455000
_diffrn_orient_matrix_UB_21      -0.0757184000
_diffrn_orient_matrix_UB_22      -0.1211454000
_diffrn_orient_matrix_UB_23      -0.0011844000
_diffrn_orient_matrix_UB_31      -0.0912631000
_diffrn_orient_matrix_UB_32      0.0164325000
_diffrn_orient_matrix_UB_33      0.0850580000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.978
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1350
_reflns_number_total             1379
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.452
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 
;
 Flack x determined using 652 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1379
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.058
_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)+(0.0544P)²+0.9088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0792
_refine_special_details          
;
 The electron density of one highly disordered pentane per unit cell was masked 
 using OLEX2 (details: _smtbx_masks_special_details). The solvent was left in 
 the formular_sum for further calculations.
;
_olex2_refinement_description    
;
1. Others
 Fixed U13: Si1(0) F1(0)
 Fixed U23: Si1(0) F1(0)
 Fixed Uiso: H3(0.041) H4(0.052) H5(0.048) H6(0.041)
 Fixed X: Si1(0.3333) F1(0.3333) H3(0.1203) H4(0.2213) H5(0.3752) H6(0.4193)
 Fixed Y: Si1(0.6667) F1(0.6667) H3(0.2773) H4(0.2724) H5(0.4267) H6(0.5859)
 Fixed Z: H3(0.5102) H4(0.8083) H5(0.9243) H6(0.7453)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
I1 I 0.10099(4) 0.43000(4) 0.19595(9) 0.0360(2) Uani 1 1 d . . . . .
Si1 Si 0.3333 0.6667 0.4096(7) 0.0285(7) Uani 1 3 d S T P . .
F1 F 0.3333 0.6667 0.1345(14) 0.0330(17) Uani 1 3 d S T P . .
C1 C 0.2963(6) 0.5318(6) 0.5236(14) 0.0319(15) Uani 1 1 d . . . . .
C2 C 0.2060(6) 0.4351(6) 0.4565(13) 0.0298(14) Uani 1 1 d . . . . .
C3 C 0.1796(7) 0.3396(6) 0.5599(15) 0.0343(18) Uani 1 1 d . . . . .
H3 H 0.1203 0.2773 0.5102 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2408(9) 0.3367(7) 0.7353(18) 0.043(2) Uani 1 1 d . . . . .
H4 H 0.2213 0.2724 0.8083 0.052 Uiso 1 1 calc R U . . .
C5 C 0.3326(6) 0.4290(7) 0.807(2) 0.040(2) Uani 1 1 d . . . . .
H5 H 0.3752 0.4267 0.9243 0.048 Uiso 1 1 calc R U . . .
C6 C 0.3582(7) 0.5244(7) 0.6988(14) 0.0342(16) Uani 1 1 d . . . . .
H6 H 0.4193 0.5859 0.7453 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C2 2.120(7) . ?
Si1 F1 1.592(8) . ?
Si1 C1 1.874(8) 3_565 ?
Si1 C1 1.874(8) 2_665 ?
Si1 C1 1.874(8) . ?
C1 C2 1.415(11) . ?
C1 C6 1.394(11) . ?
C2 C3 1.378(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.364(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.401(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(12) . ?
C6 H6 0.9300 . ?

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
F1 Si1 C1 110.6(3) . 3_565 ?
F1 Si1 C1 110.6(3) . 2_665 ?
F1 Si1 C1 110.6(3) . . ?
C1 Si1 C1 108.3(3) 3_565 2_665 ?
C1 Si1 C1 108.3(3) 3_565 . ?
C1 Si1 C1 108.3(3) 2_665 . ?
C2 C1 Si1 125.5(6) . . ?
C6 C1 Si1 118.5(6) . . ?
C6 C1 C2 115.9(7) . . ?
C1 C2 I1 121.6(6) . . ?
C3 C2 I1 116.1(6) . . ?
C3 C2 C1 122.2(7) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(8) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(8) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.2(9) . . ?
C6 C5 H5 120.9 . . ?
C1 C6 H6 118.6 . . ?
C5 C6 C1 122.9(8) . . ?
C5 C6 H6 118.6 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.811 175.3 43.1 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -1 0 0.0165 -0.0055 -0.9985 -0.0057 -0.0044 0.1214 -0.0164
0 1 0 0.0165 0.0055 0.9985 0.0057 0.0044 -0.1214 0.0164
0 0 1 0.0996 -0.0123 -0.0288 0.9986 -0.2518 0.0032 0.0856
0 0 -1 0.0945 0.0123 0.0288 -0.9986 0.2518 -0.0032 -0.0856
2 -1 0 0.0192 2.0047 -1.0251 0.0026 -0.0678 -0.0276 -0.1996
-2 1 0 0.0192 -2.0047 1.0251 -0.0026 0.0678 0.0276 0.1996

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
####################################################################### 
# 
# 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_toma38_10
_database_code_depnum_ccdc_archive 'CCDC 1512912'
_audit_update_record             
;
2016-10-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2015-04-27
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H40 Si4'
_chemical_formula_sum            'C33 H40 Si4'
_chemical_formula_weight         549.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H40 Si4'
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'
Si Si 0.2541 0.3302 '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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.57483(14)
_cell_length_b                   10.99150(16)
_cell_length_c                   16.03795(17)
_cell_angle_alpha                83.1033(10)
_cell_angle_beta                 82.0102(10)
_cell_angle_gamma                66.9065(14)
_cell_volume                     1693.71(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    40440
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.1900
_cell_measurement_theta_min      2.7680
_exptl_absorpt_coefficient_mu    1.756
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.30a (Agilent, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             588.000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0450
0 1 0 0.0450
0 0 1 0.0788
0 0 -1 0.0788
-5 -1 -1 0.1064
5 1 5 0.0831

_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.09
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
0.0001 -1.0007 -0.0039 0.1508 -0.0046 0.0243
-0.0001 1.0007 0.0039 -0.1508 0.0046 -0.0243
-0.0002 -0.0044 1.0003 0.0029 -0.0967 0.0102
0.0002 0.0044 -1.0003 -0.0029 0.0967 -0.0102
-4.9950 -0.9995 -0.9912 -0.0431 -0.0733 -0.7398
4.9944 0.9820 4.9923 0.0547 -0.3137 0.7807

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0100
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61286
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.996
_diffrn_reflns_theta_min         2.789
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9885
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  33.00   1.00    5.00    --  -38.50  38.00  90.00   92
  2  ω   -110.00  -8.00   1.00    5.00    --  -38.50 -77.00-180.00  102
  3  ω    -64.00  30.00   1.00    5.00    --  -38.50  57.00 -90.00   94
  4  ω     13.00 114.00   1.00    5.00    --   42.95  77.00  60.00  101
  5  ω     13.00 114.00   1.00    5.00    --   42.95  77.00-150.00  101
  6  ω     57.00 126.00   1.00    5.00    --   42.95 178.00  90.00   69
  7  ω      1.00  82.00   1.00    5.00    --   42.95 -99.00 150.00   81
  8  ω     18.00 111.00   1.00    5.00    --   42.95  57.00 -30.00   93
  9  ω     22.00 114.00   1.00    5.00    --   42.95  38.00 120.00   92
 10  ω     13.00 114.00   1.00    5.00    --   42.95  77.00   0.00  101
 11  ω     18.00 111.00   1.00    5.00    --   42.95  57.00-120.00   93
 12  ω     13.00 114.00   1.00    5.00    --   42.95  77.00 -90.00  101
 13  ω     13.00 114.00   1.00    5.00    --   42.95  77.00 120.00  101
 14  ω     31.00 109.00   1.00    5.00    --  111.00 -94.00-120.00   78
 15  ω     85.00 178.00   1.00    5.00    --  111.00  61.00  30.00   93
 16  ω     81.00 178.00   1.00    5.00    --  111.00  77.00 120.00   97
 17  ω     81.00 178.00   1.00    5.00    --  111.00  77.00-180.00   97
 18  ω     81.00 178.00   1.00    5.00    --  111.00  77.00-150.00   97
 19  ω     41.00 122.00   1.00    5.00    --  111.00-125.00-120.00   81
 20  ω     41.00 122.00   1.00    5.00    --  111.00-125.00  60.00   81
 21  ω     83.00 178.00   1.00    5.00    --  111.00  67.00  40.83   95
 22  ω     89.00 178.00   1.00    5.00    --  111.00  45.00-120.00   89
 23  ω     81.00 178.00   1.00    5.00    --  111.00  77.00 -90.00   97
 24  ω     41.00 122.00   1.00    5.00    --  111.00-125.00 150.00   81
 25  ω     81.00 178.00   1.00    5.00    --  111.00  77.00 -60.00   97
 26  ω     85.00 178.00   1.00    5.00    --  111.00  61.00-150.00   93
 27  ω     81.00 178.00   1.00    5.00    --  111.00  77.00-120.00   97
 28  ω     85.00 178.00   1.00    5.00    --  111.00  61.00 150.00   93
 29  ω     81.00 178.00   1.00    5.00    --  111.00  77.00   0.00   97
 30  ω     85.00 178.00   1.00    5.00    --  111.00  61.00  90.00   93
 31  ω     85.00 178.00   1.00    5.00    --  111.00  61.00 120.00   93
 32  ω     81.00 178.00   1.00    5.00    --  111.00  77.00 150.00   97
 33  ω     85.00 178.00   1.00    5.00    --  111.00  61.00 -60.00   93
 34  ω     85.00 178.00   1.00    5.00    --  111.00  61.00   0.00   93
 35  ω     81.00 178.00   1.00    5.00    --  111.00  77.00  60.00   97
 36  ω     85.00 178.00   1.00    5.00    --  111.00  61.00 -30.00   93
 37  ω     81.00 178.00   1.00    5.00    --  111.00  77.00  90.00   97
 38  ω     85.00 178.00   1.00    5.00    --  111.00  61.00-120.00   93
 39  ω     40.00 141.00   1.00    5.00    --  111.00 -77.00  60.00  101
 40  ω     85.00 178.00   1.00    5.00    --  111.00  61.00 -90.00   93
 41  ω     89.00 178.00   1.00    5.00    --  111.00  45.00 -30.00   89
 42  ω     31.00 109.00   1.00    5.00    --  111.00 -94.00 -90.00   78
 43  ω     81.00 178.00   1.00    5.00    --  111.00  77.00 -30.00   97
 44  ω     40.00 141.00   1.00    5.00    --  111.00 -77.00 -60.00  101
 45  ω     89.00 178.00   1.00    5.00    --  111.00  45.00  60.00   89
 46  ω     85.00 178.00   1.00    5.00    --  111.00  61.00  60.00   93
 47  ω     85.00 178.00   1.00    5.00    --  111.00  61.00-180.00   93
 48  ω     83.00 178.00   1.00    5.00    --  111.00  68.00 167.36   95
 49  ω     85.00 178.00   1.00    5.00    --  111.00  62.00-111.89   93
 50  ω   -124.00  47.00   1.00    5.00    --  -38.50   0.00-180.00  171
 51  ω   -107.00 -13.00   1.00    5.00    --  -38.50 -57.00 -60.00   94
 52  ω   -124.00  47.00   1.00    5.00    --  -38.50   0.00-120.00  171
 53  ω   -124.00  47.00   1.00    5.00    --  -38.50   0.00-150.00  171
 54  ω   -124.00  -3.00   1.00    5.00    --  -38.50   0.00 -90.00  121
 55  ω     57.00 126.00   1.00    5.00    --   42.95 178.00 -60.00   69
 56  ω     13.00 114.00   1.00    5.00    --   42.95  77.00-180.00  101
 57  ω     22.00 114.00   1.00    5.00    --   42.95  38.00   0.00   92
 58  ω     18.00 111.00   1.00    5.00    --   42.95  57.00   0.00   93
 59  ω     13.00 114.00   1.00    5.00    --   42.95  77.00  90.00  101
 60  ω     18.00 111.00   1.00    5.00    --   42.95  57.00  30.00   93
 61  ω     18.00 111.00   1.00    5.00    --   42.95  57.00-180.00   93
 62  ω     22.00 114.00   1.00    5.00    --   42.95  38.00 -30.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0383365000
_diffrn_orient_matrix_UB_12      -0.1507312000
_diffrn_orient_matrix_UB_13      0.0022504000
_diffrn_orient_matrix_UB_21      0.0328542000
_diffrn_orient_matrix_UB_22      0.0049941000
_diffrn_orient_matrix_UB_23      -0.0966935000
_diffrn_orient_matrix_UB_31      0.1509620000
_diffrn_orient_matrix_UB_32      -0.0243406000
_diffrn_orient_matrix_UB_33      0.0101528000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6491
_reflns_number_total             6651
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.30a (Agilent, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+0.8716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0966
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.11957(4) 0.57762(4) 0.31933(2) 0.02314(10) Uani 1 1 d . . . . .
H1 H 0.1847(17) 0.6037(16) 0.2423(10) 0.024(4) Uiso 1 1 d . . . . .
Si2 Si 0.47670(4) 0.29713(4) 0.13776(3) 0.02846(10) Uani 1 1 d . . . . .
Si3 Si 0.37661(4) 0.87341(4) 0.27665(3) 0.03034(11) Uani 1 1 d . . . . .
Si4 Si -0.07994(5) 0.76224(5) 0.06385(3) 0.03925(12) Uani 1 1 d . . . . .
C1 C -0.00140(14) 0.49651(14) 0.30327(9) 0.0262(3) Uani 1 1 d . . . . .
C2 C -0.13789(15) 0.54268(16) 0.33987(11) 0.0331(3) Uani 1 1 d . . . . .
H2 H -0.1692 0.6142 0.3734 0.040 Uiso 1 1 calc R U . . .
C3 C -0.22795(17) 0.48413(18) 0.32733(13) 0.0421(4) Uani 1 1 d . . . . .
H3 H -0.3191 0.5177 0.3513 0.050 Uiso 1 1 calc R U . . .
C4 C -0.18221(18) 0.37592(18) 0.27924(13) 0.0449(4) Uani 1 1 d . . . . .
H4 H -0.2422 0.3357 0.2719 0.054 Uiso 1 1 calc R U . . .
C5 C -0.04745(17) 0.32706(16) 0.24199(12) 0.0380(4) Uani 1 1 d . . . . .
H5 H -0.0171 0.2543 0.2096 0.046 Uiso 1 1 calc R U . . .
C6 C 0.04322(15) 0.38715(14) 0.25306(9) 0.0281(3) Uani 1 1 d . . . . .
C7 C 0.18231(15) 0.34217(14) 0.21280(9) 0.0281(3) Uani 1 1 d . . . . .
C8 C 0.29980(16) 0.31674(15) 0.18190(9) 0.0301(3) Uani 1 1 d . . . . .
C9 C 0.50527(18) 0.23869(19) 0.03039(11) 0.0426(4) Uani 1 1 d . . . . .
H9A H 0.4943 0.1555 0.0338 0.064 Uiso 1 1 calc R U . . .
H9B H 0.5970 0.2274 0.0060 0.064 Uiso 1 1 calc R U . . .
H9C H 0.4392 0.3029 -0.0043 0.064 Uiso 1 1 calc R U . . .
C10 C 0.60104(17) 0.17633(17) 0.20830(11) 0.0367(4) Uani 1 1 d . . . . .
H10A H 0.5786 0.2058 0.2644 0.055 Uiso 1 1 calc R U . . .
H10B H 0.6930 0.1698 0.1878 0.055 Uiso 1 1 calc R U . . .
H10C H 0.5957 0.0910 0.2091 0.055 Uiso 1 1 calc R U . . .
C11 C 0.49062(18) 0.46167(17) 0.13318(12) 0.0412(4) Uani 1 1 d . . . . .
H11A H 0.4258 0.5240 0.0970 0.062 Uiso 1 1 calc R U . . .
H11B H 0.5826 0.4534 0.1112 0.062 Uiso 1 1 calc R U . . .
H11C H 0.4706 0.4925 0.1889 0.062 Uiso 1 1 calc R U . . .
C12 C 0.25554(14) 0.45928(14) 0.38594(9) 0.0244(3) Uani 1 1 d . . . . .
C13 C 0.24683(16) 0.34123(15) 0.42361(9) 0.0283(3) Uani 1 1 d . . . . .
H13 H 0.1700 0.3229 0.4176 0.034 Uiso 1 1 calc R U . . .
C14 C 0.34986(17) 0.25033(15) 0.46992(10) 0.0318(3) Uani 1 1 d . . . . .
H14 H 0.3407 0.1733 0.4955 0.038 Uiso 1 1 calc R U . . .
C15 C 0.46620(16) 0.27496(15) 0.47785(10) 0.0320(3) Uani 1 1 d . . . . .
H15 H 0.5363 0.2133 0.5077 0.038 Uiso 1 1 calc R U . . .
C16 C 0.47873(15) 0.39096(14) 0.44149(10) 0.0292(3) Uani 1 1 d . . . . .
H16 H 0.5572 0.4069 0.4469 0.035 Uiso 1 1 calc R U . . .
C17 C 0.37343(14) 0.48444(14) 0.39658(9) 0.0247(3) Uani 1 1 d . . . . .
C18 C 0.38315(14) 0.60791(14) 0.36151(9) 0.0262(3) Uani 1 1 d . . . . .
C19 C 0.38491(14) 0.71356(14) 0.33181(9) 0.0278(3) Uani 1 1 d . . . . .
C20 C 0.5113(2) 0.8385(2) 0.18614(12) 0.0551(5) Uani 1 1 d . . . . .
H20A H 0.6009 0.8032 0.2065 0.083 Uiso 1 1 calc R U . . .
H20B H 0.5000 0.9190 0.1517 0.083 Uiso 1 1 calc R U . . .
H20C H 0.5030 0.7750 0.1532 0.083 Uiso 1 1 calc R U . . .
C21 C 0.4084(3) 0.97815(18) 0.34728(11) 0.0519(5) Uani 1 1 d . . . . .
H21A H 0.3454 0.9884 0.3976 0.078 Uiso 1 1 calc R U . . .
H21B H 0.3945 1.0637 0.3188 0.078 Uiso 1 1 calc R U . . .
H21C H 0.5016 0.9366 0.3620 0.078 Uiso 1 1 calc R U . . .
C22 C 0.2006(2) 0.9584(2) 0.2426(2) 0.0767(8) Uani 1 1 d . . . . .
H22A H 0.1851 0.9049 0.2051 0.115 Uiso 1 1 calc R U . . .
H22B H 0.1918 1.0427 0.2138 0.115 Uiso 1 1 calc R U . . .
H22C H 0.1336 0.9716 0.2911 0.115 Uiso 1 1 calc R U . . .
C23 C 0.01654(14) 0.73380(14) 0.37389(9) 0.0256(3) Uani 1 1 d . . . . .
C24 C 0.02912(15) 0.74611(15) 0.45756(9) 0.0283(3) Uani 1 1 d . . . . .
H24 H 0.0904 0.6749 0.4877 0.034 Uiso 1 1 calc R U . . .
C25 C -0.04804(16) 0.86269(16) 0.49685(10) 0.0319(3) Uani 1 1 d . . . . .
H25 H -0.0383 0.8688 0.5528 0.038 Uiso 1 1 calc R U . . .
C26 C -0.13948(16) 0.96989(15) 0.45252(11) 0.0335(3) Uani 1 1 d . . . . .
H26 H -0.1905 1.0480 0.4787 0.040 Uiso 1 1 calc R U . . .
C27 C -0.15499(16) 0.96088(15) 0.36956(10) 0.0323(3) Uani 1 1 d . . . . .
H27 H -0.2167 1.0328 0.3401 0.039 Uiso 1 1 calc R U . . .
C28 C -0.07780(15) 0.84364(14) 0.32981(9) 0.0280(3) Uani 1 1 d . . . . .
C29 C -0.09119(15) 0.83239(15) 0.24325(10) 0.0316(3) Uani 1 1 d . . . . .
C30 C -0.09312(17) 0.81234(16) 0.17132(11) 0.0359(3) Uani 1 1 d . . . . .
C31 C 0.1043(2) 0.7100(3) 0.02045(16) 0.0665(6) Uani 1 1 d . . . . .
H31A H 0.1152 0.6809 -0.0352 0.100 Uiso 1 1 calc R U . . .
H31B H 0.1602 0.6385 0.0564 0.100 Uiso 1 1 calc R U . . .
H31C H 0.1326 0.7834 0.0177 0.100 Uiso 1 1 calc R U . . .
C32 C -0.1956(3) 0.9030(2) -0.00048(14) 0.0720(7) Uani 1 1 d . . . . .
H32A H -0.2865 0.9362 0.0291 0.108 Uiso 1 1 calc R U . . .
H32B H -0.2000 0.8734 -0.0535 0.108 Uiso 1 1 calc R U . . .
H32C H -0.1603 0.9722 -0.0103 0.108 Uiso 1 1 calc R U . . .
C33 C -0.1363(2) 0.62076(19) 0.07068(12) 0.0481(4) Uani 1 1 d . . . . .
H33A H -0.2271 0.6449 0.1004 0.072 Uiso 1 1 calc R U . . .
H33B H -0.0728 0.5454 0.1004 0.072 Uiso 1 1 calc R U . . .
H33C H -0.1382 0.5989 0.0148 0.072 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 H1 1.385(16) . ?
Si1 C1 1.8812(14) . ?
Si1 C12 1.8780(14) . ?
Si1 C23 1.8784(14) . ?
Si2 C8 1.8437(16) . ?
Si2 C9 1.8541(17) . ?
Si2 C10 1.8587(16) . ?
Si2 C11 1.8633(17) . ?
Si3 C19 1.8451(15) . ?
Si3 C20 1.8475(19) . ?
Si3 C21 1.8556(19) . ?
Si3 C22 1.853(2) . ?
Si4 C30 1.8425(17) . ?
Si4 C31 1.857(2) . ?
Si4 C32 1.854(2) . ?
Si4 C33 1.858(2) . ?
C1 C2 1.395(2) . ?
C1 C6 1.413(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(2) . ?
C6 C7 1.438(2) . ?
C7 C8 1.207(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.395(2) . ?
C12 C17 1.4145(19) . ?
C13 H13 0.9300 . ?
C13 C14 1.389(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.401(2) . ?
C17 C18 1.442(2) . ?
C18 C19 1.207(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.394(2) . ?
C23 C28 1.414(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.400(2) . ?
C28 C29 1.440(2) . ?
C29 C30 1.204(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Si1 H1 109.9(7) . . ?
C12 Si1 H1 108.1(7) . . ?
C12 Si1 C1 108.49(6) . . ?
C12 Si1 C23 110.65(6) . . ?
C23 Si1 H1 111.5(7) . . ?
C23 Si1 C1 108.23(6) . . ?
C8 Si2 C9 107.84(7) . . ?
C8 Si2 C10 108.86(7) . . ?
C8 Si2 C11 108.09(7) . . ?
C9 Si2 C10 111.56(8) . . ?
C9 Si2 C11 110.68(9) . . ?
C10 Si2 C11 109.70(8) . . ?
C19 Si3 C20 108.06(9) . . ?
C19 Si3 C21 111.31(7) . . ?
C19 Si3 C22 106.91(8) . . ?
C20 Si3 C21 108.92(9) . . ?
C20 Si3 C22 112.04(13) . . ?
C22 Si3 C21 109.60(13) . . ?
C30 Si4 C31 107.34(9) . . ?
C30 Si4 C32 109.24(9) . . ?
C30 Si4 C33 108.52(8) . . ?
C31 Si4 C33 110.13(10) . . ?
C32 Si4 C31 112.46(13) . . ?
C32 Si4 C33 109.06(11) . . ?
C2 C1 Si1 121.25(11) . . ?
C2 C1 C6 117.91(13) . . ?
C6 C1 Si1 120.84(11) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.43(15) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.00(15) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.28(15) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.02(15) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C7 118.11(13) . . ?
C5 C6 C1 120.34(14) . . ?
C5 C6 C7 121.54(14) . . ?
C8 C7 C6 172.80(15) . . ?
C7 C8 Si2 173.37(13) . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 Si1 121.32(11) . . ?
C13 C12 C17 117.75(13) . . ?
C17 C12 Si1 120.87(11) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.76(14) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.71(14) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.30(14) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.15(13) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C18 119.25(13) . . ?
C16 C17 C12 120.29(13) . . ?
C16 C17 C18 120.46(13) . . ?
C19 C18 C17 177.02(15) . . ?
C18 C19 Si3 173.35(13) . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Si1 122.24(11) . . ?
C24 C23 C28 117.95(13) . . ?
C28 C23 Si1 119.81(11) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.38(14) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.94(14) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.20(14) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.07(14) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C29 118.47(13) . . ?
C27 C28 C23 120.46(14) . . ?
C27 C28 C29 121.07(14) . . ?
C30 C29 C28 174.30(16) . . ?
C29 C30 Si4 173.21(14) . . ?
Si4 C31 H31A 109.5 . . ?
Si4 C31 H31B 109.5 . . ?
Si4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si4 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.5 . . ?
Si4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

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 C1 C2 C3 179.20(13) . . . . ?
Si1 C1 C6 C5 179.60(12) . . . . ?
Si1 C1 C6 C7 -1.70(19) . . . . ?
Si1 C12 C13 C14 177.13(11) . . . . ?
Si1 C12 C17 C16 -175.50(11) . . . . ?
Si1 C12 C17 C18 5.20(18) . . . . ?
Si1 C23 C24 C25 179.94(11) . . . . ?
Si1 C23 C28 C27 -179.79(11) . . . . ?
Si1 C23 C28 C29 -0.47(18) . . . . ?
C1 Si1 C12 C13 -7.91(14) . . . . ?
C1 Si1 C12 C17 169.35(11) . . . . ?
C1 Si1 C23 C24 109.53(12) . . . . ?
C1 Si1 C23 C28 -70.31(12) . . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
C2 C1 C6 C5 -0.9(2) . . . . ?
C2 C1 C6 C7 177.85(14) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 C5 C6 C1 1.0(3) . . . . ?
C4 C5 C6 C7 -177.67(16) . . . . ?
C6 C1 C2 C3 -0.3(2) . . . . ?
C12 Si1 C1 C2 111.49(13) . . . . ?
C12 Si1 C1 C6 -68.98(13) . . . . ?
C12 Si1 C23 C24 -9.23(14) . . . . ?
C12 Si1 C23 C28 170.93(11) . . . . ?
C12 C13 C14 C15 -1.4(2) . . . . ?
C13 C12 C17 C16 1.9(2) . . . . ?
C13 C12 C17 C18 -177.44(13) . . . . ?
C13 C14 C15 C16 1.5(2) . . . . ?
C14 C15 C16 C17 0.2(2) . . . . ?
C15 C16 C17 C12 -1.9(2) . . . . ?
C15 C16 C17 C18 177.43(14) . . . . ?
C17 C12 C13 C14 -0.2(2) . . . . ?
C23 Si1 C1 C2 -8.63(14) . . . . ?
C23 Si1 C1 C6 170.91(12) . . . . ?
C23 Si1 C12 C13 110.68(12) . . . . ?
C23 Si1 C12 C17 -72.05(13) . . . . ?
C23 C24 C25 C26 -0.2(2) . . . . ?
C24 C23 C28 C27 0.4(2) . . . . ?
C24 C23 C28 C29 179.68(13) . . . . ?
C24 C25 C26 C27 0.5(2) . . . . ?
C25 C26 C27 C28 -0.3(2) . . . . ?
C26 C27 C28 C23 -0.1(2) . . . . ?
C26 C27 C28 C29 -179.39(14) . . . . ?
C28 C23 C24 C25 -0.2(2) . . . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.334
_oxdiff_exptl_absorpt_empirical_full_min 0.857
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_toma51_3
_database_code_depnum_ccdc_archive 'CCDC 1512905'
_audit_update_record             
;
2016-10-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2016-05-19
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 Br3 F Si'
_chemical_formula_sum            'C18 H12 Br3 F Si'
_chemical_formula_weight         515.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H12 Br3 F Si'
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'
Br Br -0.2901 2.4595 '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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.52630(12)
_cell_length_b                   14.8043(2)
_cell_length_c                   15.1065(2)
_cell_angle_alpha                105.9021(13)
_cell_angle_beta                 99.9179(12)
_cell_angle_gamma                95.7928(12)
_cell_volume                     1784.24(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28573
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      30.0060
_cell_measurement_theta_min      2.3070
_exptl_absorpt_coefficient_mu    6.855
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0098
0 0 1 0.0098
1 0 0 0.0763
-1 0 0 0.0763
0 -1 0 0.0907
0 1 0 0.0907

_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.16
_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
0.0038 0.0022 -1.0015 -0.0001 0.0497 -0.0043
-0.0038 -0.0022 1.0015 0.0001 -0.0497 0.0043
0.9975 0.0037 0.0079 0.0816 -0.0159 0.0194
-0.9975 -0.0037 -0.0079 -0.0816 0.0159 -0.0194
0.0030 -0.9996 -0.0055 0.0056 0.0109 -0.0489
-0.0030 0.9996 0.0055 -0.0056 -0.0109 0.0489

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            85951
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.081
_diffrn_reflns_theta_min         1.708
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_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     34.00 100.00   1.00   17.00    --   25.04-178.00  60.00   66
  2  ω    -20.00  66.00   1.00   17.00    --   25.04 -99.00-180.00   86
  3  ω    -20.00  66.00   1.00   17.00    --   25.04 -99.00 -60.00   86
  4  ω      3.00  96.00   1.00   17.00    --   25.04  38.00-150.00   93
  5  ω      7.00  93.00   1.00   17.00    --   25.04  57.00   0.00   86
  6  ω    -20.00  66.00   1.00   17.00    --   25.04 -99.00  60.00   86
  7  ω     -4.00  94.00   1.00   17.00    --   25.04  77.00  90.00   98
  8  ω    -46.00  47.00   1.00   17.00    --   25.04 -38.00  90.00   93
  9  ω     -4.00  94.00   1.00   17.00    --   25.04  77.00-120.00   98
 10  ω    -47.00  63.00   1.00   17.00    --   25.04 -19.00-180.00  110
 11  ω    -97.00 -35.00   1.00   17.00    --  -23.50-178.00 150.00   62
 12  ω    -95.00  48.00   1.00   17.00    --  -23.50   0.00-180.00  143
 13  ω     35.00  99.00   1.00   17.00    --   25.04 178.00-180.00   64
 14  ω     -4.00  94.00   1.00   17.00    --   25.04  77.00 150.00   98
 15  ω      7.00  93.00   1.00   17.00    --   25.04  57.00 -60.00   86
 16  ω      1.00  79.00   1.00   17.00    --   25.04-124.00  50.00   78
 17  ω     -4.00  94.00   1.00   17.00    --   25.04  77.00   0.00   98
 18  ω      7.00  93.00   1.00   17.00    --   25.04  57.00-150.00   86
 19  ω    -95.00  48.00   1.00   17.00    --  -23.50   0.00-120.00  143
 20  ω    -95.00  48.00   1.00   17.00    --  -23.50   0.00 -90.00  143
 21  ω    -95.00 -39.00   1.00   17.00    --  -23.50   0.00 -60.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0818512000
_diffrn_orient_matrix_UB_12      -0.0053178000
_diffrn_orient_matrix_UB_13      0.0004266000
_diffrn_orient_matrix_UB_21      -0.0155082000
_diffrn_orient_matrix_UB_22      -0.0107139000
_diffrn_orient_matrix_UB_23      -0.0497223000
_diffrn_orient_matrix_UB_31      0.0192534000
_diffrn_orient_matrix_UB_32      0.0489997000
_diffrn_orient_matrix_UB_33      0.0044533000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8916
_reflns_number_total             10469
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         10469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+1.5733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0626
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Br1 Br 1.05987(3) 0.46095(2) 0.36006(2) 0.02581(6) Uani 1 1 d . . . . .
Br2 Br 0.62617(3) 0.29372(2) 0.11263(2) 0.02418(5) Uani 1 1 d . . . . .
Br3 Br 0.46570(3) 0.23500(2) 0.44908(2) 0.02131(5) Uani 1 1 d . . . . .
Si1 Si 0.75751(6) 0.27401(4) 0.33033(4) 0.01300(11) Uani 1 1 d . . . . .
F1 F 0.63960(15) 0.17593(9) 0.27463(9) 0.0197(3) Uani 1 1 d . . . . .
C1 C 0.9451(2) 0.26017(15) 0.28337(15) 0.0146(4) Uani 1 1 d . . . . .
C2 C 1.0738(3) 0.33218(15) 0.29702(15) 0.0169(4) Uani 1 1 d . . . . .
C3 C 1.2166(3) 0.31506(17) 0.26785(16) 0.0203(4) Uani 1 1 d . . . . .
H3 H 1.3004 0.3648 0.2793 0.024 Uiso 1 1 calc R . . . .
C4 C 1.2325(3) 0.22258(17) 0.22139(16) 0.0215(5) Uani 1 1 d . . . . .
H4 H 1.3277 0.2100 0.2018 0.026 Uiso 1 1 calc R . . . .
C5 C 1.1062(3) 0.14900(16) 0.20419(16) 0.0211(5) Uani 1 1 d . . . . .
H5 H 1.1161 0.0873 0.1721 0.025 Uiso 1 1 calc R . . . .
C6 C 0.9653(3) 0.16745(16) 0.23487(16) 0.0178(4) Uani 1 1 d . . . . .
H6 H 0.8819 0.1174 0.2232 0.021 Uiso 1 1 calc R . . . .
C7 C 0.6556(2) 0.37511(15) 0.31156(15) 0.0155(4) Uani 1 1 d . . . . .
C8 C 0.6017(2) 0.38619(16) 0.22317(16) 0.0179(4) Uani 1 1 d . . . . .
C9 C 0.5284(3) 0.46305(17) 0.21083(18) 0.0235(5) Uani 1 1 d . . . . .
H9 H 0.4925 0.4678 0.1508 0.028 Uiso 1 1 calc R . . . .
C10 C 0.5098(3) 0.53263(17) 0.2900(2) 0.0269(5) Uani 1 1 d . . . . .
H10 H 0.4618 0.5847 0.2830 0.032 Uiso 1 1 calc R . . . .
C11 C 0.5627(3) 0.52454(16) 0.37906(18) 0.0242(5) Uani 1 1 d . . . . .
H11 H 0.5502 0.5711 0.4318 0.029 Uiso 1 1 calc R . . . .
C12 C 0.6341(3) 0.44723(15) 0.38968(17) 0.0194(4) Uani 1 1 d . . . . .
H12 H 0.6689 0.4427 0.4499 0.023 Uiso 1 1 calc R . . . .
C13 C 0.8042(2) 0.28194(14) 0.45813(15) 0.0151(4) Uani 1 1 d . . . . .
C14 C 0.6883(3) 0.26338(15) 0.50918(16) 0.0177(4) Uani 1 1 d . . . . .
C15 C 0.7266(3) 0.26399(16) 0.60230(17) 0.0231(5) Uani 1 1 d . . . . .
H15 H 0.6463 0.2499 0.6332 0.028 Uiso 1 1 calc R . . . .
C16 C 0.8879(3) 0.28608(17) 0.64882(17) 0.0251(5) Uani 1 1 d . . . . .
H16 H 0.9157 0.2874 0.7115 0.030 Uiso 1 1 calc R . . . .
C17 C 1.0072(3) 0.30609(16) 0.60190(17) 0.0222(5) Uani 1 1 d . . . . .
H17 H 1.1147 0.3211 0.6332 0.027 Uiso 1 1 calc R . . . .
C18 C 0.9657(3) 0.30366(15) 0.50852(16) 0.0178(4) Uani 1 1 d . . . . .
H18 H 1.0470 0.3168 0.4779 0.021 Uiso 1 1 calc R . . . .
Br4 Br 0.79600(3) 0.86663(2) 0.03571(2) 0.01923(5) Uani 1 1 d . . . . .
Br5 Br 0.30661(3) 0.67518(2) 0.12317(2) 0.02110(5) Uani 1 1 d . . . . .
Br6 Br 0.60964(3) 0.98488(2) 0.40880(2) 0.02232(5) Uani 1 1 d . . . . .
Si2 Si 0.67526(7) 0.81556(4) 0.22359(4) 0.01370(11) Uani 1 1 d . . . . .
F2 F 0.62315(15) 0.75725(9) 0.29166(9) 0.0194(3) Uani 1 1 d . . . . .
C19 C 0.7510(2) 0.72706(15) 0.13253(15) 0.0150(4) Uani 1 1 d . . . . .
C20 C 0.7940(2) 0.74285(15) 0.05224(16) 0.0167(4) Uani 1 1 d . . . . .
C21 C 0.8388(3) 0.67375(16) -0.01716(16) 0.0201(4) Uani 1 1 d . . . . .
H21 H 0.8664 0.6875 -0.0696 0.024 Uiso 1 1 calc R . . . .
C22 C 0.8418(3) 0.58334(17) -0.00664(17) 0.0228(5) Uani 1 1 d . . . . .
H22 H 0.8709 0.5358 -0.0526 0.027 Uiso 1 1 calc R . . . .
C23 C 0.8017(3) 0.56409(16) 0.07188(17) 0.0225(5) Uani 1 1 d . . . . .
H23 H 0.8050 0.5039 0.0791 0.027 Uiso 1 1 calc R . . . .
C24 C 0.7562(3) 0.63475(15) 0.14010(16) 0.0190(4) Uani 1 1 d . . . . .
H24 H 0.7284 0.6205 0.1922 0.023 Uiso 1 1 calc R . . . .
C25 C 0.4983(2) 0.85967(14) 0.16716(15) 0.0144(4) Uani 1 1 d . . . . .
C26 C 0.3499(2) 0.80322(14) 0.11997(15) 0.0150(4) Uani 1 1 d . . . . .
C27 C 0.2288(3) 0.83561(16) 0.06885(16) 0.0199(4) Uani 1 1 d . . . . .
H27 H 0.1315 0.7961 0.0385 0.024 Uiso 1 1 calc R . . . .
C28 C 0.2551(3) 0.92810(16) 0.06368(17) 0.0221(5) Uani 1 1 d . . . . .
H28 H 0.1760 0.9502 0.0282 0.027 Uiso 1 1 calc R . . . .
C29 C 0.3985(3) 0.98753(16) 0.11107(17) 0.0206(4) Uani 1 1 d . . . . .
H29 H 0.4150 1.0498 0.1086 0.025 Uiso 1 1 calc R . . . .
C30 C 0.5175(3) 0.95348(15) 0.16235(16) 0.0179(4) Uani 1 1 d . . . . .
H30 H 0.6130 0.9941 0.1945 0.021 Uiso 1 1 calc R . . . .
C31 C 0.8379(2) 0.91491(15) 0.29708(15) 0.0159(4) Uani 1 1 d . . . . .
C32 C 0.8143(3) 0.98609(15) 0.37393(16) 0.0182(4) Uani 1 1 d . . . . .
C33 C 0.9364(3) 1.05871(16) 0.43027(17) 0.0227(5) Uani 1 1 d . . . . .
H33 H 0.9163 1.1052 0.4807 0.027 Uiso 1 1 calc R . . . .
C34 C 1.0890(3) 1.06028(17) 0.40968(18) 0.0260(5) Uani 1 1 d . . . . .
H34 H 1.1718 1.1086 0.4465 0.031 Uiso 1 1 calc R . . . .
C35 C 1.1192(3) 0.99060(18) 0.33493(18) 0.0243(5) Uani 1 1 d . . . . .
H35 H 1.2221 0.9918 0.3221 0.029 Uiso 1 1 calc R . . . .
C36 C 0.9945(3) 0.91875(16) 0.27915(17) 0.0197(4) Uani 1 1 d . . . . .
H36 H 1.0154 0.8723 0.2289 0.024 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C2 1.909(2) . ?
Br2 C8 1.906(2) . ?
Br3 C14 1.908(2) . ?
Si1 F1 1.6035(13) . ?
Si1 C1 1.865(2) . ?
Si1 C7 1.867(2) . ?
Si1 C13 1.871(2) . ?
C1 C2 1.396(3) . ?
C1 C6 1.411(3) . ?
C2 C3 1.388(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.395(3) . ?
C7 C12 1.410(3) . ?
C8 C9 1.393(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.404(3) . ?
C13 C18 1.412(3) . ?
C14 C15 1.386(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(3) . ?
C18 H18 0.9300 . ?
Br4 C20 1.915(2) . ?
Br5 C26 1.910(2) . ?
Br6 C32 1.907(2) . ?
Si2 F2 1.6019(14) . ?
Si2 C19 1.875(2) . ?
Si2 C25 1.869(2) . ?
Si2 C31 1.866(2) . ?
C19 C20 1.397(3) . ?
C19 C24 1.407(3) . ?
C20 C21 1.386(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.393(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.399(3) . ?
C25 C30 1.405(3) . ?
C26 C27 1.386(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.391(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.389(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.397(3) . ?
C31 C36 1.406(3) . ?
C32 C33 1.390(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.394(3) . ?
C36 H36 0.9300 . ?

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
F1 Si1 C1 103.94(8) . . ?
F1 Si1 C7 109.10(8) . . ?
F1 Si1 C13 108.22(8) . . ?
C1 Si1 C7 115.65(9) . . ?
C1 Si1 C13 108.70(9) . . ?
C7 Si1 C13 110.82(10) . . ?
C2 C1 Si1 126.19(16) . . ?
C2 C1 C6 116.13(19) . . ?
C6 C1 Si1 117.53(15) . . ?
C1 C2 Br1 120.13(15) . . ?
C3 C2 Br1 116.87(16) . . ?
C3 C2 C1 123.0(2) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(2) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 119.1 . . ?
C5 C6 C1 121.7(2) . . ?
C5 C6 H6 119.1 . . ?
C8 C7 Si1 123.72(16) . . ?
C8 C7 C12 116.4(2) . . ?
C12 C7 Si1 119.84(17) . . ?
C7 C8 Br2 120.09(16) . . ?
C9 C8 Br2 117.11(18) . . ?
C9 C8 C7 122.8(2) . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.8(2) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 119.1 . . ?
C11 C12 C7 121.7(2) . . ?
C11 C12 H12 119.1 . . ?
C14 C13 Si1 124.35(16) . . ?
C14 C13 C18 115.6(2) . . ?
C18 C13 Si1 120.02(16) . . ?
C13 C14 Br3 119.39(17) . . ?
C15 C14 Br3 117.26(17) . . ?
C15 C14 C13 123.4(2) . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.7(2) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 118.9 . . ?
C17 C18 C13 122.3(2) . . ?
C17 C18 H18 118.9 . . ?
F2 Si2 C19 104.44(8) . . ?
F2 Si2 C25 110.65(8) . . ?
F2 Si2 C31 106.92(9) . . ?
C25 Si2 C19 110.42(9) . . ?
C31 Si2 C19 112.05(10) . . ?
C31 Si2 C25 112.04(9) . . ?
C20 C19 Si2 125.12(16) . . ?
C20 C19 C24 115.69(19) . . ?
C24 C19 Si2 119.05(17) . . ?
C19 C20 Br4 119.42(16) . . ?
C21 C20 Br4 116.86(17) . . ?
C21 C20 C19 123.7(2) . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.5(2) . . ?
C22 C21 H21 120.8 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.0 . . ?
C23 C24 C19 121.9(2) . . ?
C23 C24 H24 119.0 . . ?
C26 C25 Si2 124.71(16) . . ?
C26 C25 C30 116.16(19) . . ?
C30 C25 Si2 118.79(15) . . ?
C25 C26 Br5 120.34(15) . . ?
C27 C26 Br5 116.80(16) . . ?
C27 C26 C25 122.86(19) . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 118.9(2) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.5(2) . . ?
C30 C29 H29 120.2 . . ?
C25 C30 H30 118.9 . . ?
C29 C30 C25 122.1(2) . . ?
C29 C30 H30 118.9 . . ?
C32 C31 Si2 122.88(16) . . ?
C32 C31 C36 116.6(2) . . ?
C36 C31 Si2 120.44(17) . . ?
C31 C32 Br6 120.43(16) . . ?
C33 C32 Br6 116.57(18) . . ?
C33 C32 C31 123.0(2) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.5(2) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(2) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(2) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 H36 119.3 . . ?
C35 C36 C31 121.5(2) . . ?
C35 C36 H36 119.3 . . ?

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
Br1 C2 C3 C4 -179.80(17) . . . . ?
Br2 C8 C9 C10 -179.35(17) . . . . ?
Br3 C14 C15 C16 -178.89(17) . . . . ?
Si1 C1 C2 Br1 -5.6(3) . . . . ?
Si1 C1 C2 C3 173.41(18) . . . . ?
Si1 C1 C6 C5 -174.63(18) . . . . ?
Si1 C7 C8 Br2 1.4(2) . . . . ?
Si1 C7 C8 C9 -178.86(17) . . . . ?
Si1 C7 C12 C11 178.45(17) . . . . ?
Si1 C13 C14 Br3 -3.8(3) . . . . ?
Si1 C13 C14 C15 175.88(17) . . . . ?
Si1 C13 C18 C17 -176.98(17) . . . . ?
F1 Si1 C1 C2 167.91(18) . . . . ?
F1 Si1 C1 C6 -16.80(19) . . . . ?
F1 Si1 C7 C8 -58.75(19) . . . . ?
F1 Si1 C7 C12 123.23(17) . . . . ?
F1 Si1 C13 C14 -47.1(2) . . . . ?
F1 Si1 C13 C18 129.90(16) . . . . ?
C1 Si1 C7 C8 57.9(2) . . . . ?
C1 Si1 C7 C12 -120.09(17) . . . . ?
C1 Si1 C13 C14 -159.39(18) . . . . ?
C1 Si1 C13 C18 17.6(2) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C6 C1 C2 Br1 179.09(16) . . . . ?
C6 C1 C2 C3 -1.9(3) . . . . ?
C7 Si1 C1 C2 48.4(2) . . . . ?
C7 Si1 C1 C6 -136.34(17) . . . . ?
C7 Si1 C13 C14 72.5(2) . . . . ?
C7 Si1 C13 C18 -110.52(17) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C8 C7 C12 C11 0.3(3) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C10 C11 C12 C7 0.1(3) . . . . ?
C12 C7 C8 Br2 179.44(15) . . . . ?
C12 C7 C8 C9 -0.8(3) . . . . ?
C13 Si1 C1 C2 -77.0(2) . . . . ?
C13 Si1 C1 C6 98.29(18) . . . . ?
C13 Si1 C7 C8 -177.80(17) . . . . ?
C13 Si1 C7 C12 4.2(2) . . . . ?
C13 C14 C15 C16 1.4(3) . . . . ?
C14 C13 C18 C17 0.3(3) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C16 C17 C18 C13 0.4(3) . . . . ?
C18 C13 C14 Br3 179.09(15) . . . . ?
C18 C13 C14 C15 -1.2(3) . . . . ?
Br4 C20 C21 C22 178.78(16) . . . . ?
Br5 C26 C27 C28 -179.40(17) . . . . ?
Br6 C32 C33 C34 177.56(17) . . . . ?
Si2 C19 C20 Br4 5.8(3) . . . . ?
Si2 C19 C20 C21 -175.31(17) . . . . ?
Si2 C19 C24 C23 175.98(17) . . . . ?
Si2 C25 C26 Br5 8.1(3) . . . . ?
Si2 C25 C26 C27 -171.51(17) . . . . ?
Si2 C25 C30 C29 171.50(18) . . . . ?
Si2 C31 C32 Br6 0.3(3) . . . . ?
Si2 C31 C32 C33 178.23(17) . . . . ?
Si2 C31 C36 C35 -177.95(17) . . . . ?
F2 Si2 C19 C20 172.86(17) . . . . ?
F2 Si2 C19 C24 -2.56(18) . . . . ?
F2 Si2 C25 C26 -50.8(2) . . . . ?
F2 Si2 C25 C30 136.13(17) . . . . ?
F2 Si2 C31 C32 -61.47(19) . . . . ?
F2 Si2 C31 C36 115.75(17) . . . . ?
C19 Si2 C25 C26 64.3(2) . . . . ?
C19 Si2 C25 C30 -108.75(18) . . . . ?
C19 Si2 C31 C32 -175.32(17) . . . . ?
C19 Si2 C31 C36 1.9(2) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C19 C24 C23 0.1(3) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C22 C23 C24 C19 -0.7(3) . . . . ?
C24 C19 C20 Br4 -178.62(15) . . . . ?
C24 C19 C20 C21 0.2(3) . . . . ?
C25 Si2 C19 C20 53.9(2) . . . . ?
C25 Si2 C19 C24 -121.54(17) . . . . ?
C25 Si2 C31 C32 59.9(2) . . . . ?
C25 Si2 C31 C36 -122.86(17) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
C26 C25 C30 C29 -2.2(3) . . . . ?
C26 C27 C28 C29 -1.8(4) . . . . ?
C27 C28 C29 C30 1.3(4) . . . . ?
C28 C29 C30 C25 0.7(4) . . . . ?
C30 C25 C26 Br5 -178.71(16) . . . . ?
C30 C25 C26 C27 1.7(3) . . . . ?
C31 Si2 C19 C20 -71.8(2) . . . . ?
C31 Si2 C19 C24 112.81(17) . . . . ?
C31 Si2 C25 C26 -170.02(18) . . . . ?
C31 Si2 C25 C30 16.9(2) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C32 C31 C36 C35 -0.6(3) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C33 C34 C35 C36 0.7(3) . . . . ?
C34 C35 C36 C31 -0.2(3) . . . . ?
C36 C31 C32 Br6 -177.02(15) . . . . ?
C36 C31 C32 C33 0.9(3) . . . . ?

_olex2_date_sample_data_collection 2016-05-18
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.431
_oxdiff_exptl_absorpt_empirical_full_min 0.797

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_SHELXL_version_number     2014/7
_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.
;
