#------------------------------------------------------------------------------
#$Date: 2017-02-04 16:00:39 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191654 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/16/7041625.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_7041625
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
'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_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-10-28
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_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                   23.2777(10)
_cell_length_b                   23.2777(10)
_cell_length_c                   25.4877(6)
_cell_measurement_reflns_used    12792
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.0430
_cell_measurement_theta_min      2.7560
_cell_volume                     11960.3(8)
_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)'
_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_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_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_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_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
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.035
_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_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0625
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3844
_reflns_number_total             5236
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04293g2.cif
_cod_data_source_block           toma31_18
_cod_depositor_comments
'Adding full bibliography for 7041624--7041640.cif.'
_cod_original_cell_volume        11960.3(10)
_cod_database_code               7041625
_shelxl_version_number           2013-3
_chemical_oxdiff_formula         'C24 H22 Si'
_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.
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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)
;
_olex2_date_sample_data_collection 1427735795.98
_olex2_date_sample_submission    1427151600
_olex2_submission_special_instructions 'No special instructions were received'
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
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
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
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 .
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 0.500 137.0 34.6
2 0.333 0.667 0.167 137.0 34.6
3 0.667 0.333 0.833 137.0 34.6
