#------------------------------------------------------------------------------
#$Date: 2017-02-04 16:00:39 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191654 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/16/7041637.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7041637
loop_
_publ_author_name
'Tomaschautzky, Janek'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Mix, Andreas'
'Mitzel, Norbert W.'
_publ_section_title
;
 Tridentate Lewis-acids based on triphenylsilane.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1645
_journal_page_last               1659
_journal_paper_doi               10.1039/c6dt04293g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C24 H21 F1 Si1'
_chemical_formula_sum            'C24 H21 F Si'
_chemical_formula_weight         356.50
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-03-23
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2016-10-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            24
_cell_length_a                   23.2278(6)
_cell_length_b                   23.2278(6)
_cell_length_c                   25.4534(7)
_cell_measurement_reflns_used    24231
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      72.2990
_cell_measurement_theta_min      3.7880
_cell_volume                     11893.0(5)
_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
;
_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_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_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_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_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
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.033
_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_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0466
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4490
_reflns_number_total             5207
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04293g2.cif
_cod_data_source_block           toma29_19
_cod_depositor_comments
'Adding full bibliography for 7041624--7041640.cif.'
_cod_original_cell_volume        11893.0(7)
_cod_database_code               7041637
_chemical_oxdiff_formula         'C24 H21 Si F'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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
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'
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
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'
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
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
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_
_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
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
