# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_all-cis-4
_database_code_depnum_ccdc_archive 'CCDC 1419877'
_audit_update_record             
;
2015-08-20 deposited with the CCDC.
2015-11-15 downloaded from the CCDC.
;

_audit_creation_date             2013-11-12
_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 O3 Si3'
_chemical_formula_sum            'C24 H30 O3 Si3'
_chemical_formula_weight         450.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H30 O3 Si3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.64716(11)
_cell_length_b                   21.6495(2)
_cell_length_c                   11.66228(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.6490(10)
_cell_angle_gamma                90
_cell_volume                     2434.74(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    51500
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      32.0190
_cell_measurement_theta_min      2.9330
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.3731
_exptl_crystal_size_mid          0.3391
_exptl_crystal_size_min          0.0688
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            112581
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.080
_diffrn_reflns_theta_min         2.568
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector_area_resol_mean 8.0951
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9613
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -42.00   81.00   1.0000   13.2200
omega____ theta____ kappa____ phi______ frames
    -       25.0421    0.0000  150.0000 123

#__ type_ start__ end____ width___ exp.time_
  2 omega    3.00   96.00   1.0000   13.2200
omega____ theta____ kappa____ phi______ frames
    -       25.0421   38.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   66.00   1.0000   13.2200
omega____ theta____ kappa____ phi______ frames
    -       25.0421  -99.0000  150.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega  -16.00   66.00   1.0000   13.2200
omega____ theta____ kappa____ phi______ frames
    -       25.0421  -99.0000  -30.0000 82

#__ type_ start__ end____ width___ exp.time_
  5 omega   -4.00   86.00   1.0000   13.2200
omega____ theta____ kappa____ phi______ frames
    -       25.0421   77.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
  6 omega   -4.00   65.00   1.0000   13.2200
omega____ theta____ kappa____ phi______ frames
    -       25.0421   77.0000 -120.0000 69

#__ type_ start__ end____ width___ exp.time_
  7 omega   63.00   99.00   1.0000   13.2200
omega____ theta____ kappa____ phi______ frames
    -       25.0421  178.0000  -30.0000 36

#__ type_ start__ end____ width___ exp.time_
  8 omega   60.00  100.00   1.0000   13.2200
omega____ theta____ kappa____ phi______ frames
    -       25.0421 -178.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
  9 omega   -4.00   79.00   1.0000   13.2200
omega____ theta____ kappa____ phi______ frames
    -       25.0421   77.0000    0.0000 83

#__ type_ start__ end____ width___ exp.time_
 10 omega  -32.00   92.00   1.0000   13.2200
omega____ theta____ kappa____ phi______ frames
    -       25.0421    0.0000  -60.0000 124

#__ type_ start__ end____ width___ exp.time_
 11 omega  -79.00   -3.00   1.0000   13.2200
omega____ theta____ kappa____ phi______ frames
    -      -23.5000  127.0000  128.0000 76

#__ type_ start__ end____ width___ exp.time_
 12 omega   35.00   99.00   1.0000   13.2200
omega____ theta____ kappa____ phi______ frames
    -       25.0421  178.0000   30.0000 64

#__ type_ start__ end____ width___ exp.time_
 13 omega   -4.00   94.00   1.0000   13.2200
omega____ theta____ kappa____ phi______ frames
    -       25.0421   77.0000    0.0000 98

#__ type_ start__ end____ width___ exp.time_
 14 omega    7.00   93.00   1.0000   13.2200
omega____ theta____ kappa____ phi______ frames
    -       25.0421   57.0000  -60.0000 86

#__ type_ start__ end____ width___ exp.time_
 15 omega    7.00   93.00   1.0000   13.2200
omega____ theta____ kappa____ phi______ frames
    -       25.0421   57.0000 -180.0000 86

#__ type_ start__ end____ width___ exp.time_
 16 omega    7.00   93.00   1.0000   13.2200
omega____ theta____ kappa____ phi______ frames
    -       25.0421   57.0000  120.0000 86

#__ type_ start__ end____ width___ exp.time_
 17 omega  -20.00   66.00   1.0000   13.2200
omega____ theta____ kappa____ phi______ frames
    -       25.0421  -99.0000  120.0000 86

#__ type_ start__ end____ width___ exp.time_
 18 omega  -43.00   44.00   1.0000   13.2200
omega____ theta____ kappa____ phi______ frames
    -       25.0421  -57.0000   30.0000 87

#__ type_ start__ end____ width___ exp.time_
 19 omega  -97.00  -35.00   1.0000   13.2200
omega____ theta____ kappa____ phi______ frames
    -      -23.5000 -178.0000   60.0000 62

#__ type_ start__ end____ width___ exp.time_
 20 omega   34.00  100.00   1.0000   13.2200
omega____ theta____ kappa____ phi______ frames
    -       25.0421 -178.0000  -60.0000 66

#__ type_ start__ end____ width___ exp.time_
 21 omega  -20.00   66.00   1.0000   13.2200
omega____ theta____ kappa____ phi______ frames
    -       25.0421  -99.0000  -30.0000 86

#__ type_ start__ end____ width___ exp.time_
 22 omega    3.00   96.00   1.0000   13.2200
omega____ theta____ kappa____ phi______ frames
    -       25.0421   38.0000   60.0000 93

#__ type_ start__ end____ width___ exp.time_
 23 omega   -4.00   94.00   1.0000   13.2200
omega____ theta____ kappa____ phi______ frames
    -       25.0421   77.0000 -180.0000 98

#__ type_ start__ end____ width___ exp.time_
 24 omega    3.00   13.00   1.0000   13.2200
omega____ theta____ kappa____ phi______ frames
    -       25.0421   38.0000  -90.0000 10
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0402072000
_diffrn_orient_matrix_UB_12      -0.0006135000
_diffrn_orient_matrix_UB_13      0.0499540000
_diffrn_orient_matrix_UB_21      -0.0042511000
_diffrn_orient_matrix_UB_22      0.0327025000
_diffrn_orient_matrix_UB_23      -0.0010710000
_diffrn_orient_matrix_UB_31      -0.0614447000
_diffrn_orient_matrix_UB_32      -0.0018888000
_diffrn_orient_matrix_UB_33      -0.0347238000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6714
_reflns_number_total             7153
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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         0.403
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         7153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.122
_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)+(0.0319P)²+1.4707P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0874
_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 0.47473(3) 0.14110(2) 0.18538(3) 0.01446(7) Uani 1 1 d . . . . .
Si2 Si 0.64924(3) 0.16391(2) 0.41501(3) 0.01356(7) Uani 1 1 d . . . . .
Si3 Si 0.64751(3) 0.26358(2) 0.22097(3) 0.01356(7) Uani 1 1 d . . . . .
O1 O 0.59792(9) 0.10998(4) 0.10977(7) 0.01886(16) Uani 1 1 d . . . . .
O2 O 0.78725(9) 0.12745(4) 0.36923(7) 0.01679(16) Uani 1 1 d . . . . .
O3 O 0.79187(9) 0.23416(4) 0.17245(7) 0.01687(16) Uani 1 1 d . . . . .
C1 C 0.49774(12) 0.12522(5) 0.34223(10) 0.0177(2) Uani 1 1 d . . . . .
H1A H 0.4142 0.1380 0.3800 0.021 Uiso 1 1 calc R U . . .
H1B H 0.5072 0.0810 0.3529 0.021 Uiso 1 1 calc R U . . .
C2 C 0.65495(12) 0.24787(5) 0.37804(9) 0.0162(2) Uani 1 1 d . . . . .
H2A H 0.5776 0.2685 0.4131 0.019 Uiso 1 1 calc R U . . .
H2B H 0.7397 0.2655 0.4107 0.019 Uiso 1 1 calc R U . . .
C3 C 0.48988(12) 0.22526(5) 0.15735(10) 0.0181(2) Uani 1 1 d . . . . .
H3A H 0.4087 0.2456 0.1867 0.022 Uiso 1 1 calc R U . . .
H3B H 0.4889 0.2316 0.0750 0.022 Uiso 1 1 calc R U . . .
C4 C 0.30401(12) 0.11146(5) 0.12811(10) 0.0179(2) Uani 1 1 d . . . . .
C5 C 0.18652(15) 0.10542(9) 0.19441(13) 0.0375(4) Uani 1 1 d . . . . .
H5 H 0.1939 0.1130 0.2729 0.045 Uiso 1 1 calc R U . . .
C6 C 0.05812(17) 0.08829(10) 0.14564(15) 0.0467(5) Uani 1 1 d . . . . .
H6 H -0.0190 0.0850 0.1913 0.056 Uiso 1 1 calc R U . . .
C7 C 0.04615(15) 0.07628(7) 0.02924(13) 0.0308(3) Uani 1 1 d . . . . .
H7 H -0.0391 0.0650 -0.0035 0.037 Uiso 1 1 calc R U . . .
C8 C 0.16127(14) 0.08114(6) -0.03834(11) 0.0249(3) Uani 1 1 d . . . . .
H8 H 0.1538 0.0725 -0.1164 0.030 Uiso 1 1 calc R U . . .
C9 C 0.28814(13) 0.09896(6) 0.01072(10) 0.0215(2) Uani 1 1 d . . . . .
H9 H 0.3645 0.1027 -0.0357 0.026 Uiso 1 1 calc R U . . .
C10 C 0.63793(16) 0.04709(6) 0.11795(13) 0.0299(3) Uani 1 1 d . . . . .
H10A H 0.6884 0.0358 0.0513 0.045 Uiso 1 1 calc R U . . .
H10B H 0.5567 0.0217 0.1226 0.045 Uiso 1 1 calc R U . . .
H10C H 0.6958 0.0412 0.1854 0.045 Uiso 1 1 calc R U . . .
C11 C 0.64374(11) 0.15216(5) 0.57433(9) 0.0156(2) Uani 1 1 d . . . . .
C12 C 0.65157(12) 0.09156(6) 0.61797(10) 0.0193(2) Uani 1 1 d . . . . .
H12 H 0.6596 0.0586 0.5673 0.023 Uiso 1 1 calc R U . . .
C13 C 0.64749(13) 0.07983(6) 0.73522(11) 0.0241(2) Uani 1 1 d . . . . .
H13 H 0.6532 0.0395 0.7623 0.029 Uiso 1 1 calc R U . . .
C14 C 0.63489(14) 0.12869(7) 0.81178(11) 0.0262(3) Uani 1 1 d . . . . .
H14 H 0.6317 0.1211 0.8901 0.031 Uiso 1 1 calc R U . . .
C15 C 0.62712(14) 0.18876(7) 0.77077(11) 0.0254(3) Uani 1 1 d . . . . .
H15 H 0.6187 0.2214 0.8219 0.031 Uiso 1 1 calc R U . . .
C16 C 0.63186(12) 0.20043(6) 0.65326(10) 0.0195(2) Uani 1 1 d . . . . .
H16 H 0.6271 0.2410 0.6270 0.023 Uiso 1 1 calc R U . . .
C17 C 0.92218(13) 0.15134(6) 0.39559(11) 0.0228(2) Uani 1 1 d . . . . .
H17A H 0.9493 0.1787 0.3355 0.034 Uiso 1 1 calc R U . . .
H17B H 0.9872 0.1179 0.4022 0.034 Uiso 1 1 calc R U . . .
H17C H 0.9209 0.1735 0.4668 0.034 Uiso 1 1 calc R U . . .
C18 C 0.64371(12) 0.34766(5) 0.18360(10) 0.0157(2) Uani 1 1 d . . . . .
C19 C 0.76601(13) 0.37800(6) 0.15422(11) 0.0214(2) Uani 1 1 d . . . . .
H19 H 0.8490 0.3562 0.1547 0.026 Uiso 1 1 calc R U . . .
C20 C 0.76530(14) 0.44039(6) 0.12433(12) 0.0257(3) Uani 1 1 d . . . . .
H20 H 0.8474 0.4597 0.1046 0.031 Uiso 1 1 calc R U . . .
C21 C 0.64258(14) 0.47378(6) 0.12401(12) 0.0250(3) Uani 1 1 d . . . . .
H21 H 0.6421 0.5153 0.1039 0.030 Uiso 1 1 calc R U . . .
C22 C 0.52032(13) 0.44477(6) 0.15389(12) 0.0230(2) Uani 1 1 d . . . . .
H22 H 0.4380 0.4671 0.1545 0.028 Uiso 1 1 calc R U . . .
C23 C 0.52085(12) 0.38238(5) 0.18293(11) 0.0192(2) Uani 1 1 d . . . . .
H23 H 0.4383 0.3634 0.2022 0.023 Uiso 1 1 calc R U . . .
C24 C 0.81350(14) 0.22477(7) 0.05385(11) 0.0251(3) Uani 1 1 d . . . . .
H24A H 0.8169 0.2640 0.0157 0.038 Uiso 1 1 calc R U . . .
H24B H 0.7387 0.2006 0.0213 0.038 Uiso 1 1 calc R U . . .
H24C H 0.8995 0.2033 0.0444 0.038 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 O1 1.6445(9) . ?
Si1 C1 1.8682(12) . ?
Si1 C3 1.8578(12) . ?
Si1 C4 1.8726(12) . ?
Si2 O2 1.6498(9) . ?
Si2 C1 1.8673(12) . ?
Si2 C2 1.8693(12) . ?
Si2 C11 1.8776(11) . ?
Si3 O3 1.6464(9) . ?
Si3 C2 1.8625(11) . ?
Si3 C3 1.8670(12) . ?
Si3 C18 1.8719(11) . ?
O1 C10 1.4177(15) . ?
O2 C17 1.4259(15) . ?
O3 C24 1.4193(14) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.3965(18) . ?
C4 C9 1.3995(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.3907(17) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.4085(16) . ?
C11 C16 1.3996(16) . ?
C12 H12 0.9300 . ?
C12 C13 1.3925(16) . ?
C13 H13 0.9300 . ?
C13 C14 1.392(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.3956(17) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.4015(16) . ?
C18 C23 1.4034(16) . ?
C19 H19 0.9300 . ?
C19 C20 1.3949(17) . ?
C20 H20 0.9300 . ?
C20 C21 1.3871(19) . ?
C21 H21 0.9300 . ?
C21 C22 1.3894(18) . ?
C22 H22 0.9300 . ?
C22 C23 1.3925(16) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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
O1 Si1 C1 112.48(5) . . ?
O1 Si1 C3 104.22(5) . . ?
O1 Si1 C4 108.06(5) . . ?
C1 Si1 C4 111.39(5) . . ?
C3 Si1 C1 110.18(5) . . ?
C3 Si1 C4 110.25(5) . . ?
O2 Si2 C1 105.47(5) . . ?
O2 Si2 C2 111.17(5) . . ?
O2 Si2 C11 107.55(5) . . ?
C1 Si2 C2 111.05(5) . . ?
C1 Si2 C11 110.18(5) . . ?
C2 Si2 C11 111.22(5) . . ?
O3 Si3 C2 104.97(5) . . ?
O3 Si3 C3 112.27(5) . . ?
O3 Si3 C18 107.90(5) . . ?
C2 Si3 C3 108.52(5) . . ?
C2 Si3 C18 113.98(5) . . ?
C3 Si3 C18 109.22(5) . . ?
C10 O1 Si1 123.85(8) . . ?
C17 O2 Si2 119.79(8) . . ?
C24 O3 Si3 122.67(8) . . ?
Si1 C1 H1A 108.4 . . ?
Si1 C1 H1B 108.4 . . ?
Si2 C1 Si1 115.59(6) . . ?
Si2 C1 H1A 108.4 . . ?
Si2 C1 H1B 108.4 . . ?
H1A C1 H1B 107.4 . . ?
Si2 C2 H2A 108.8 . . ?
Si2 C2 H2B 108.8 . . ?
Si3 C2 Si2 113.82(6) . . ?
Si3 C2 H2A 108.8 . . ?
Si3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
Si1 C3 Si3 115.67(6) . . ?
Si1 C3 H3A 108.4 . . ?
Si1 C3 H3B 108.4 . . ?
Si3 C3 H3A 108.4 . . ?
Si3 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
C5 C4 Si1 123.65(9) . . ?
C5 C4 C9 117.12(11) . . ?
C9 C4 Si1 119.04(9) . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.55(13) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.79(14) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 119.91(13) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.86(12) . . ?
C9 C8 H8 120.1 . . ?
C4 C9 H9 119.1 . . ?
C8 C9 C4 121.76(12) . . ?
C8 C9 H9 119.1 . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Si2 118.75(9) . . ?
C16 C11 Si2 123.70(9) . . ?
C16 C11 C12 117.55(10) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.46(12) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.80(12) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.75(11) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.36(12) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.08(12) . . ?
C15 C16 H16 119.5 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 Si3 120.11(9) . . ?
C19 C18 C23 117.67(10) . . ?
C23 C18 Si3 122.22(9) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.12(11) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.22(12) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.63(11) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.15(12) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 119.4 . . ?
C22 C23 C18 121.20(11) . . ?
C22 C23 H23 119.4 . . ?
O3 C24 H24A 109.5 . . ?
O3 C24 H24B 109.5 . . ?
O3 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
Si1 C4 C5 C6 174.23(15) . . . . ?
Si1 C4 C9 C8 -175.29(10) . . . . ?
Si2 C11 C12 C13 -179.76(9) . . . . ?
Si2 C11 C16 C15 179.45(9) . . . . ?
Si3 C18 C19 C20 178.99(10) . . . . ?
Si3 C18 C23 C22 -179.44(10) . . . . ?
O1 Si1 C1 Si2 68.47(8) . . . . ?
O1 Si1 C3 Si3 -69.62(7) . . . . ?
O1 Si1 C4 C5 151.79(13) . . . . ?
O1 Si1 C4 C9 -33.41(11) . . . . ?
O2 Si2 C1 Si1 -71.92(7) . . . . ?
O2 Si2 C2 Si3 64.43(7) . . . . ?
O2 Si2 C11 C12 -52.47(10) . . . . ?
O2 Si2 C11 C16 127.69(10) . . . . ?
O3 Si3 C2 Si2 -65.22(7) . . . . ?
O3 Si3 C3 Si1 60.44(8) . . . . ?
O3 Si3 C18 C19 -17.92(11) . . . . ?
O3 Si3 C18 C23 161.64(9) . . . . ?
C1 Si1 O1 C10 51.29(11) . . . . ?
C1 Si1 C3 Si3 51.27(8) . . . . ?
C1 Si1 C4 C5 27.75(15) . . . . ?
C1 Si1 C4 C9 -157.44(10) . . . . ?
C1 Si2 O2 C17 170.91(9) . . . . ?
C1 Si2 C2 Si3 -52.67(8) . . . . ?
C1 Si2 C11 C12 61.99(10) . . . . ?
C1 Si2 C11 C16 -117.84(10) . . . . ?
C2 Si2 O2 C17 50.45(10) . . . . ?
C2 Si2 C1 Si1 48.62(8) . . . . ?
C2 Si2 C11 C12 -174.42(9) . . . . ?
C2 Si2 C11 C16 5.74(12) . . . . ?
C2 Si3 O3 C24 166.37(9) . . . . ?
C2 Si3 C3 Si1 -55.12(8) . . . . ?
C2 Si3 C18 C19 98.23(10) . . . . ?
C2 Si3 C18 C23 -82.21(11) . . . . ?
C3 Si1 O1 C10 170.63(10) . . . . ?
C3 Si1 C1 Si2 -47.35(8) . . . . ?
C3 Si1 C4 C5 -94.89(14) . . . . ?
C3 Si1 C4 C9 79.91(11) . . . . ?
C3 Si3 O3 C24 48.68(10) . . . . ?
C3 Si3 C2 Si2 54.99(8) . . . . ?
C3 Si3 C18 C19 -140.22(10) . . . . ?
C3 Si3 C18 C23 39.34(11) . . . . ?
C4 Si1 O1 C10 -72.09(11) . . . . ?
C4 Si1 C1 Si2 -170.04(6) . . . . ?
C4 Si1 C3 Si3 174.63(6) . . . . ?
C4 C5 C6 C7 0.7(3) . . . . ?
C5 C4 C9 C8 -0.1(2) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
C6 C7 C8 C9 -0.9(2) . . . . ?
C7 C8 C9 C4 1.0(2) . . . . ?
C9 C4 C5 C6 -0.7(3) . . . . ?
C11 Si2 O2 C17 -71.52(9) . . . . ?
C11 Si2 C1 Si1 172.30(6) . . . . ?
C11 Si2 C2 Si3 -175.76(6) . . . . ?
C11 C12 C13 C14 0.25(19) . . . . ?
C12 C11 C16 C15 -0.39(17) . . . . ?
C12 C13 C14 C15 -0.3(2) . . . . ?
C13 C14 C15 C16 0.0(2) . . . . ?
C14 C15 C16 C11 0.35(19) . . . . ?
C16 C11 C12 C13 0.09(17) . . . . ?
C18 Si3 O3 C24 -71.73(10) . . . . ?
C18 Si3 C2 Si2 176.93(6) . . . . ?
C18 Si3 C3 Si1 -179.92(6) . . . . ?
C18 C19 C20 C21 0.5(2) . . . . ?
C19 C18 C23 C22 0.13(18) . . . . ?
C19 C20 C21 C22 0.1(2) . . . . ?
C20 C21 C22 C23 -0.6(2) . . . . ?
C21 C22 C23 C18 0.47(19) . . . . ?
C23 C18 C19 C20 -0.59(19) . . . . ?

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
-14 -2 0 0.1769 -13.5483 -2.2217 -0.3307 0.5296 -0.0147 0.8482
-3 0 -16 0.1206 -2.7943 -0.3929 -15.9850 -0.6859 0.0161 0.7275
14 2 0 0.1605 13.5618 2.2258 -0.1470 -0.5540 0.0153 -0.8324
-6 -1 15 0.1264 -5.8627 -1.0236 15.0252 0.9869 -0.0246 -0.1596
-1 30 0 0.0344 -1.0019 29.9982 -0.0042 0.0217 0.9853 0.0050
1 -30 0 0.0344 1.0019 -29.9982 0.0042 -0.0217 -0.9853 -0.0050

_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_cis-trans-5
_database_code_depnum_ccdc_archive 'CCDC 1419878'
_audit_update_record             
;
2015-08-20 deposited with the CCDC.
2015-11-15 downloaded from the CCDC.
;

_audit_creation_date             2014-03-19
_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         'C21 H21 Cl3 Si3, 0.5 (C5 H12)'
_chemical_formula_sum            'C23.50 H27 Cl3 Si3'
_chemical_formula_weight         500.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 H21 Cl3 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'
Cl Cl 0.3639 0.7018 '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      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'
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'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, z-1/2'

_cell_length_a                   21.5592(2)
_cell_length_b                   7.97338(8)
_cell_length_c                   28.7174(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4936.49(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21348
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.0390
_cell_measurement_theta_min      4.0880
_exptl_absorpt_coefficient_mu    4.823
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.637
_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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.1172
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.0323
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            45373
_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         76.28
_diffrn_reflns_theta_min         3.08
_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 0.9996
_diffrn_measured_fraction_theta_max 0.9973
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -112.00   -5.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -19.0000  -30.0000 107

#__ type_ start__ end____ width___ exp.time_
  2 omega -110.00  -24.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -38.0000  -90.0000 86

#__ type_ start__ end____ width___ exp.time_
  3 omega   14.00   61.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  -60.0000 47

#__ type_ start__ end____ width___ exp.time_
  4 omega   72.00  115.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  120.0000 43

#__ type_ start__ end____ width___ exp.time_
  5 omega   70.00  107.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
  6 omega   16.00   76.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -150.0000 60

#__ type_ start__ end____ width___ exp.time_
  7 omega   80.00  115.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
  8 omega   58.00  106.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
  9 omega   88.00  115.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   13.00   66.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
 11 omega  -15.00   70.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  -77.0000 -150.0000 85

#__ type_ start__ end____ width___ exp.time_
 12 omega    2.00   72.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  -99.0000   60.0000 70

#__ type_ start__ end____ width___ exp.time_
 13 omega   14.00   51.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
 14 omega   13.00   64.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  120.0000 51

#__ type_ start__ end____ width___ exp.time_
 15 omega   87.00  113.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega   28.00   67.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000  120.0000 39

#__ type_ start__ end____ width___ exp.time_
 17 omega   58.00  109.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000 -150.0000 51

#__ type_ start__ end____ width___ exp.time_
 18 omega  113.00  175.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 62

#__ type_ start__ end____ width___ exp.time_
 19 omega   86.00  112.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   53.00   93.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -120.0000 40

#__ type_ start__ end____ width___ exp.time_
 21 omega   50.00   89.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   90.0000 39

#__ type_ start__ end____ width___ exp.time_
 22 omega   85.00  117.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
 23 omega   85.00  148.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -60.0000 63

#__ type_ start__ end____ width___ exp.time_
 24 omega   81.00  177.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -180.0000 96

#__ type_ start__ end____ width___ exp.time_
 25 omega  123.00  154.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
 26 omega   31.00  108.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   30.0000 77

#__ type_ start__ end____ width___ exp.time_
 27 omega   84.00  112.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   63.0000   42.1219 28

#__ type_ start__ end____ width___ exp.time_
 28 omega   81.00  107.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 29 omega   85.00  110.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   63.0000  -21.6687 25

#__ type_ start__ end____ width___ exp.time_
 30 omega   85.00  111.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 31 omega   41.00  121.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -30.0000 80

#__ type_ start__ end____ width___ exp.time_
 32 omega   81.00  177.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 96

#__ type_ start__ end____ width___ exp.time_
 33 omega   85.00  117.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
 34 omega   85.00  160.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 75

#__ type_ start__ end____ width___ exp.time_
 35 omega   85.00  111.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 36 omega   81.00  107.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 37 omega   88.00  115.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   62.0000  -99.8401 27

#__ type_ start__ end____ width___ exp.time_
 38 omega   81.00  107.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 39 omega  113.00  177.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 64

#__ type_ start__ end____ width___ exp.time_
 40 omega   86.00  112.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 41 omega   89.00  115.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 42 omega   85.00  111.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 43 omega   81.00  169.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 88

#__ type_ start__ end____ width___ exp.time_
 44 omega   43.00  119.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
 45 omega   81.00  107.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 46 omega  128.00  154.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 47 omega   85.00  116.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
 48 omega   81.00  106.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 49 omega  113.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 65

#__ type_ start__ end____ width___ exp.time_
 50 omega   81.00  107.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 51 omega  113.00  177.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 64

#__ type_ start__ end____ width___ exp.time_
 52 omega   46.00  108.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -180.0000 62

#__ type_ start__ end____ width___ exp.time_
 53 omega   85.00  162.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   90.0000 77

#__ type_ start__ end____ width___ exp.time_
 54 omega   81.00  107.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 55 omega   85.00  113.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
 56 omega   32.00  108.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -30.0000 76

#__ type_ start__ end____ width___ exp.time_
 57 omega   84.00  147.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   66.0000  -85.9326 63

#__ type_ start__ end____ width___ exp.time_
 58 omega   87.00  161.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   57.0000  136.4041 74

#__ type_ start__ end____ width___ exp.time_
 59 omega   82.00  108.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   71.0000  -61.8801 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      0.0399271000
_diffrn_orient_matrix_UB_12      0.1566686000
_diffrn_orient_matrix_UB_13      -0.0092719000
_diffrn_orient_matrix_UB_21      0.0137197000
_diffrn_orient_matrix_UB_22      -0.0636748000
_diffrn_orient_matrix_UB_23      -0.0496049000
_diffrn_orient_matrix_UB_31      -0.0576637000
_diffrn_orient_matrix_UB_32      0.0932823000
_diffrn_orient_matrix_UB_33      -0.0182435000
_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                2305
_reflns_number_total             2495
_reflns_odcompleteness_completeness 99.96
_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    
;
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         0.452
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.080
_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)+(0.0523P)²+3.5718P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0842
_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
Cl1 Cl 0.59310(2) 0.87763(5) 0.43221(2) 0.02977(13) Uani 1 1 d . . . . .
Cl2 Cl 0.5000 0.45017(6) 0.27934(2) 0.02463(14) Uani 1 2 d S T P . .
Si1 Si 0.57476(2) 0.94448(5) 0.36407(2) 0.01976(12) Uani 1 1 d . . . . .
Si2 Si 0.5000 0.62126(6) 0.33496(2) 0.01807(14) Uani 1 2 d S T P . .
C1 C 0.5000 1.0569(2) 0.36009(7) 0.0219(4) Uani 1 2 d S T P . .
H1A H 0.5000 1.1412 0.3844 0.026 Uiso 1 2 calc R U P . .
H1B H 0.5000 1.1166 0.3307 0.026 Uiso 1 2 calc R U P . .
C2 C 0.57124(7) 0.75023(18) 0.32774(5) 0.0207(3) Uani 1 1 d . . . . .
H2A H 0.5747 0.7822 0.2953 0.025 Uiso 1 1 calc R U . . .
H2B H 0.6069 0.6811 0.3352 0.025 Uiso 1 1 calc R U . . .
C3 C 0.63737(7) 1.09164(19) 0.34562(5) 0.0231(3) Uani 1 1 d . . . . .
C4 C 0.68208(8) 1.1557(2) 0.37604(6) 0.0298(3) Uani 1 1 d . . . . .
H4 H 0.6842 1.1155 0.4064 0.036 Uiso 1 1 calc R U . . .
C5 C 0.72353(8) 1.2788(2) 0.36151(6) 0.0372(4) Uani 1 1 d . . . . .
H5 H 0.7533 1.3193 0.3821 0.045 Uiso 1 1 calc R U . . .
C6 C 0.72057(8) 1.3411(2) 0.31658(7) 0.0393(4) Uani 1 1 d . . . . .
H6 H 0.7475 1.4256 0.3071 0.047 Uiso 1 1 calc R U . . .
C7 C 0.67735(9) 1.2772(3) 0.28586(7) 0.0415(4) Uani 1 1 d . . . . .
H7 H 0.6757 1.3181 0.2556 0.050 Uiso 1 1 calc R U . . .
C8 C 0.63620(8) 1.1520(2) 0.29984(6) 0.0324(4) Uani 1 1 d . . . . .
H8 H 0.6078 1.1083 0.2786 0.039 Uiso 1 1 calc R U . . .
C9 C 0.5000 0.4976(2) 0.38981(7) 0.0207(4) Uani 1 2 d S T P . .
C10 C 0.55568(8) 0.44709(18) 0.41064(6) 0.0251(3) Uani 1 1 d . . . . .
H10 H 0.5933 0.4787 0.3974 0.030 Uiso 1 1 calc R U . . .
C11 C 0.55548(9) 0.3504(2) 0.45081(6) 0.0314(4) Uani 1 1 d . . . . .
H11 H 0.5928 0.3177 0.4643 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5000 0.3026(3) 0.47085(8) 0.0326(5) Uani 1 2 d S T P . .
H12 H 0.5000 0.2382 0.4979 0.039 Uiso 1 2 calc R U P . .


_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 Si1 2.0665(5) . ?
Cl2 Si2 2.1005(7) . ?
Si1 C1 1.8477(10) . ?
Si1 C2 1.8689(15) . ?
Si1 C3 1.8653(16) . ?
Si2 C2 1.8599(14) . ?
Si2 C2 1.8600(14) 11_655 ?
Si2 C9 1.858(2) . ?
C1 Si1 1.8477(10) 11_655 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.398(2) . ?
C3 C8 1.400(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.395(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.4003(19) 11_655 ?
C9 C10 1.4004(19) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(2) . ?
C12 C11 1.381(2) 11_655 ?
C12 H12 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 Si1 Cl1 110.52(7) . . ?
C1 Si1 C2 109.40(8) . . ?
C1 Si1 C3 107.97(7) . . ?
C2 Si1 Cl1 108.82(5) . . ?
C3 Si1 Cl1 107.02(5) . . ?
C3 Si1 C2 113.09(7) . . ?
C2 Si2 Cl2 105.92(5) . . ?
C2 Si2 Cl2 105.92(5) 11_655 . ?
C2 Si2 C2 111.33(9) . 11_655 ?
C9 Si2 Cl2 107.46(7) . . ?
C9 Si2 C2 112.82(6) . . ?
C9 Si2 C2 112.81(6) . 11_655 ?
Si1 C1 Si1 121.45(11) 11_655 . ?
Si1 C1 H1A 107.0 11_655 . ?
Si1 C1 H1A 107.0 . . ?
Si1 C1 H1B 107.0 11_655 . ?
Si1 C1 H1B 107.0 . . ?
H1A C1 H1B 106.7 . . ?
Si1 C2 H2A 108.4 . . ?
Si1 C2 H2B 108.4 . . ?
Si2 C2 Si1 115.44(8) . . ?
Si2 C2 H2A 108.4 . . ?
Si2 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 Si1 123.48(12) . . ?
C4 C3 C8 118.28(15) . . ?
C8 C3 Si1 118.01(12) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.89(16) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.21(16) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.62(16) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.64(17) . . ?
C8 C7 H7 119.7 . . ?
C3 C8 H8 119.8 . . ?
C7 C8 C3 120.30(16) . . ?
C7 C8 H8 119.8 . . ?
C10 C9 Si2 120.97(10) 11_655 . ?
C10 C9 Si2 120.97(10) . . ?
C10 C9 C10 118.01(19) 11_655 . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.82(16) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.17(16) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C11 120.0(2) 11_655 . ?
C11 C12 H12 120.0 . . ?
C11 C12 H12 120.0 11_655 . ?

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 Si1 C1 Si1 -75.54(13) . . . 11_655 ?
Cl1 Si1 C2 Si2 74.48(8) . . . . ?
Cl1 Si1 C3 C4 -7.34(15) . . . . ?
Cl1 Si1 C3 C8 178.32(12) . . . . ?
Cl2 Si2 C2 Si1 166.61(6) . . . . ?
Cl2 Si2 C9 C10 -88.84(15) . . . 11_655 ?
Cl2 Si2 C9 C10 88.84(15) . . . . ?
Si1 C3 C4 C5 -173.00(13) . . . . ?
Si1 C3 C8 C7 172.33(15) . . . . ?
Si2 C9 C10 C11 -178.00(13) . . . . ?
C1 Si1 C2 Si2 -46.36(11) . . . . ?
C1 Si1 C3 C4 111.65(15) . . . . ?
C1 Si1 C3 C8 -62.69(15) . . . . ?
C2 Si1 C1 Si1 44.26(15) . . . 11_655 ?
C2 Si1 C3 C4 -127.16(14) . . . . ?
C2 Si1 C3 C8 58.49(15) . . . . ?
C2 Si2 C2 Si1 51.93(13) 11_655 . . . ?
C2 Si2 C9 C10 154.78(14) . . . 11_655 ?
C2 Si2 C9 C10 -27.53(18) . . . . ?
C2 Si2 C9 C10 -154.78(14) 11_655 . . . ?
C2 Si2 C9 C10 27.54(18) 11_655 . . 11_655 ?
C3 Si1 C1 Si1 167.72(11) . . . 11_655 ?
C3 Si1 C2 Si2 -166.74(8) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C3 C8 C7 -2.3(3) . . . . ?
C4 C5 C6 C7 -1.8(3) . . . . ?
C5 C6 C7 C8 0.8(3) . . . . ?
C6 C7 C8 C3 1.3(3) . . . . ?
C8 C3 C4 C5 1.3(2) . . . . ?
C9 Si2 C2 Si1 -76.09(10) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C10 C9 C10 C11 -0.2(3) 11_655 . . . ?
C10 C11 C12 C11 0.3(3) . . . 11_655 ?

_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 0.250 -0.795 0.500 186.2 34.2 ?
2 0.250 0.288 1.000 186.2 34.2 ?
3 0.750 -0.848 0.000 186.2 34.2 ?
4 0.750 -0.312 0.500 186.2 34.2 ?

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
2 0 1 0.0205 1.9989 0.0006 0.9996 0.0706 -0.0222 -0.1334
-2 0 -1 0.0205 -1.9989 -0.0006 -0.9996 -0.0706 0.0222 0.1334
1 2 -1 0.0498 1.0011 2.0001 -1.0122 0.3627 -0.0634 0.1473
-1 -2 1 0.0498 -1.0011 -2.0001 1.0122 -0.3627 0.0634 -0.1473
0 0 1 0.0161 -0.0004 0.0005 0.9997 -0.0092 -0.0496 -0.0182
0 0 -1 0.0161 0.0004 -0.0005 -0.9997 0.0092 0.0496 0.0182

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12)
;

_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_all-cis-6
_database_code_depnum_ccdc_archive 'CCDC 1419879'
_audit_update_record             
;
2015-08-20 deposited with the CCDC.
2015-11-15 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         'C21 H24 Si3'
_chemical_formula_sum            'C21 H24 Si3'
_chemical_formula_weight         360.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c20 h20 si3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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                   10.5439(3)
_cell_length_b                   13.7178(7)
_cell_length_c                   14.6783(6)
_cell_angle_alpha                94.574(4)
_cell_angle_beta                 100.085(3)
_cell_angle_gamma                100.821(4)
_cell_volume                     2039.12(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5297
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      24.8680
_cell_measurement_theta_min      2.1910
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   gaussian
_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)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.2563
_exptl_crystal_size_mid          0.0488
_exptl_crystal_size_min          0.017
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av__R_equivalents 0.0630
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     ?
_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       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26795
_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         25.250
_diffrn_reflns_theta_min         1.956
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.6542
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -41.00   37.00   1.0000   42.5000
omega____ theta____ kappa____ phi______ frames
    -       16.1427  -57.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
  2 omega  -51.00   35.00   1.0000   42.5000
omega____ theta____ kappa____ phi______ frames
    -       16.1427  -57.0000  150.0000 86

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   82.00   1.0000   42.5000
omega____ theta____ kappa____ phi______ frames
    -       16.1427   77.0000   30.0000 96

#__ type_ start__ end____ width___ exp.time_
  4 omega   -5.00   88.00   1.0000   42.5000
omega____ theta____ kappa____ phi______ frames
    -       16.1427   38.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
  5 omega  -23.00   83.00   1.0000   42.5000
omega____ theta____ kappa____ phi______ frames
    -       16.1427   19.0000  -30.0000 106

#__ type_ start__ end____ width___ exp.time_
  6 omega  -20.00   26.00   1.0000   42.5000
omega____ theta____ kappa____ phi______ frames
    -      -16.2208  -99.0000 -120.0000 46

#__ type_ start__ end____ width___ exp.time_
  7 omega  -37.00   51.00   1.0000   42.5000
omega____ theta____ kappa____ phi______ frames
    -      -16.2208   57.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega  -79.00  -18.00   1.0000   42.5000
omega____ theta____ kappa____ phi______ frames
    -      -16.2208  133.0000   54.3419 61

#__ type_ start__ end____ width___ exp.time_
  9 omega  -85.00  -49.00   1.0000   42.5000
omega____ theta____ kappa____ phi______ frames
    -      -16.2208  143.0000 -158.6729 36
;
_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      0.0035996000
_diffrn_orient_matrix_UB_12      0.0218293000
_diffrn_orient_matrix_UB_13      -0.0419245000
_diffrn_orient_matrix_UB_21      -0.0111235000
_diffrn_orient_matrix_UB_22      -0.0482530000
_diffrn_orient_matrix_UB_23      -0.0249426000
_diffrn_orient_matrix_UB_31      -0.0688315000
_diffrn_orient_matrix_UB_32      -0.0021097000
_diffrn_orient_matrix_UB_33      -0.0078931000
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.7872 13416 13481
2 0.2128 0 13481

_diffrn_oxdiff_twin_integration_method simultaneous
_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'
_diffrn_special_details          
'crystals are non-merohedrically twinned by a rotation around 1 0 0 (direct), ratio 78:22.'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3899
_reflns_number_total             7390
_reflns_special_details          
;
 _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    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      0.894
_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)+(0.0670P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1338
_refine_special_details          
;
 Refined as a 2-component twin.
;
_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 0.28632(11) 0.16613(9) 0.88510(8) 0.0280(3) Uani 1 1 d . . . . .
H1 H 0.3407 0.1783 0.9495 0.034 Uiso 1 1 calc R U . . .
Si2 Si 0.10312(11) 0.30414(9) 0.94125(8) 0.0293(3) Uani 1 1 d . . . . .
H2 H 0.1631 0.3205 1.0036 0.035 Uiso 1 1 calc R U . . .
Si3 Si 0.33969(11) 0.39466(9) 0.85636(7) 0.0274(3) Uani 1 1 d . . . . .
H3 H 0.3944 0.4138 0.9204 0.033 Uiso 1 1 calc R U . . .
C1A C 0.4224(5) -0.0848(4) 0.7981(4) 0.0595(15) Uani 1 1 d . . . . .
H1A H 0.5040 -0.1059 0.8067 0.071 Uiso 1 1 calc R U . . .
C2 C 0.1664(4) 0.3952(3) 0.8649(3) 0.0304(10) Uani 1 1 d . . . . .
H2A H 0.1601 0.4631 0.8898 0.037 Uiso 1 1 calc R U . . .
H2B H 0.1106 0.3792 0.8019 0.037 Uiso 1 1 calc R U . . .
C3 C 0.1150(4) 0.1770(3) 0.8932(3) 0.0303(10) Uani 1 1 d . . . . .
H3A H 0.0806 0.1278 0.9334 0.036 Uiso 1 1 calc R U . . .
H3B H 0.0587 0.1600 0.8303 0.036 Uiso 1 1 calc R U . . .
C4 C 0.2942(4) 0.0398(3) 0.8323(3) 0.0306(11) Uani 1 1 d . . . . .
C5 C 0.3547(4) 0.2660(3) 0.8166(3) 0.0310(10) Uani 1 1 d . . . . .
H5A H 0.4491 0.2657 0.8189 0.037 Uiso 1 1 calc R U . . .
H5B H 0.3093 0.2490 0.7506 0.037 Uiso 1 1 calc R U . . .
C6 C 0.1969(6) -0.1119(4) 0.7291(3) 0.0593(15) Uani 1 1 d . . . . .
H6 H 0.1213 -0.1524 0.6895 0.071 Uiso 1 1 calc R U . . .
C7 C 0.3150(6) -0.1427(4) 0.7407(4) 0.0573(15) Uani 1 1 d . . . . .
H7 H 0.3213 -0.2041 0.7088 0.069 Uiso 1 1 calc R U . . .
C8 C 0.1879(4) -0.0224(3) 0.7748(3) 0.0412(12) Uani 1 1 d . . . . .
H8 H 0.1051 -0.0030 0.7662 0.049 Uiso 1 1 calc R U . . .
C9 C 0.4130(4) 0.0051(4) 0.8440(3) 0.0448(13) Uani 1 1 d . . . . .
H9 H 0.4888 0.0444 0.8844 0.054 Uiso 1 1 calc R U . . .
C10 C -0.0666(4) 0.3093(3) 0.9592(3) 0.0264(10) Uani 1 1 d . . . . .
C11 C -0.1323(4) 0.3834(3) 0.9273(3) 0.0430(12) Uani 1 1 d . . . . .
H11 H -0.0897 0.4338 0.8958 0.052 Uiso 1 1 calc R U . . .
C12 C -0.2593(5) 0.3840(4) 0.9411(4) 0.0598(15) Uani 1 1 d . . . . .
H12 H -0.3037 0.4334 0.9172 0.072 Uiso 1 1 calc R U . . .
C13 C -0.3209(5) 0.3135(4) 0.9892(3) 0.0544(15) Uani 1 1 d . . . . .
H13 H -0.4066 0.3158 1.0001 0.065 Uiso 1 1 calc R U . . .
C14 C -0.2593(4) 0.2398(4) 1.0218(3) 0.0486(14) Uani 1 1 d . . . . .
H14 H -0.3021 0.1906 1.0544 0.058 Uiso 1 1 calc R U . . .
C15 C -0.1328(4) 0.2385(4) 1.0062(3) 0.0399(12) Uani 1 1 d . . . . .
H15 H -0.0905 0.1872 1.0284 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4036(4) 0.4882(3) 0.7808(3) 0.0284(10) Uani 1 1 d . . . . .
C17 C 0.3600(4) 0.4739(4) 0.6848(3) 0.0391(12) Uani 1 1 d . . . . .
H17 H 0.3003 0.4138 0.6572 0.047 Uiso 1 1 calc R U . . .
C18 C 0.4005(5) 0.5440(4) 0.6286(4) 0.0569(15) Uani 1 1 d . . . . .
H18 H 0.3696 0.5322 0.5631 0.068 Uiso 1 1 calc R U . . .
C19 C 0.4869(6) 0.6321(4) 0.6681(4) 0.0627(17) Uani 1 1 d . . . . .
H19 H 0.5145 0.6814 0.6298 0.075 Uiso 1 1 calc R U . . .
C20 C 0.5319(5) 0.6481(4) 0.7610(4) 0.0573(15) Uani 1 1 d . . . . .
H20 H 0.5915 0.7085 0.7877 0.069 Uiso 1 1 calc R U . . .
C21 C 0.4914(4) 0.5763(3) 0.8183(3) 0.0428(12) Uani 1 1 d . . . . .
H21 H 0.5246 0.5882 0.8835 0.051 Uiso 1 1 calc R U . . .
Si4 Si 0.24129(11) 0.66754(8) 0.39548(8) 0.0262(3) Uani 1 1 d . . . . .
H4 H 0.2259 0.6820 0.4600 0.031 Uiso 1 1 calc R U . . .
Si5 Si 0.52164(11) 0.80271(9) 0.44725(8) 0.0276(3) Uani 1 1 d . . . . .
H5 H 0.5040 0.8203 0.5107 0.033 Uiso 1 1 calc R U . . .
Si6 Si 0.28720(11) 0.89475(8) 0.35951(7) 0.0259(3) Uani 1 1 d . . . . .
H6A H 0.2711 0.9184 0.4219 0.031 Uiso 1 1 calc R U . . .
C1 C 0.1903(4) 0.7649(3) 0.3240(3) 0.0293(10) Uani 1 1 d . . . . .
H1B H 0.0969 0.7652 0.3256 0.035 Uiso 1 1 calc R U . . .
H1C H 0.1955 0.7452 0.2586 0.035 Uiso 1 1 calc R U . . .
C22 C 0.4198(4) 0.6755(3) 0.4003(3) 0.0303(10) Uani 1 1 d . . . . .
H22A H 0.4345 0.6577 0.3369 0.036 Uiso 1 1 calc R U . . .
H22B H 0.4497 0.6260 0.4401 0.036 Uiso 1 1 calc R U . . .
C23 C 0.4662(4) 0.8945(3) 0.3710(3) 0.0298(10) Uani 1 1 d . . . . .
H23A H 0.4851 0.8791 0.3083 0.036 Uiso 1 1 calc R U . . .
H23B H 0.5174 0.9622 0.3966 0.036 Uiso 1 1 calc R U . . .
C25 C 0.1403(4) 0.5419(3) 0.3434(3) 0.0272(10) Uani 1 1 d . . . . .
C26 C 0.0122(4) 0.5104(3) 0.3585(3) 0.0402(12) Uani 1 1 d . . . . .
H26 H -0.0198 0.5494 0.4023 0.048 Uiso 1 1 calc R U . . .
C27 C -0.0684(4) 0.4239(4) 0.3109(4) 0.0499(13) Uani 1 1 d . . . . .
H27 H -0.1549 0.4037 0.3223 0.060 Uiso 1 1 calc R U . . .
C28 C -0.0244(6) 0.3671(4) 0.2474(3) 0.0542(15) Uani 1 1 d . . . . .
H28 H -0.0805 0.3079 0.2142 0.065 Uiso 1 1 calc R U . . .
C29 C 0.1011(6) 0.3958(4) 0.2316(3) 0.0526(14) Uani 1 1 d . . . . .
H29 H 0.1313 0.3569 0.1867 0.063 Uiso 1 1 calc R U . . .
C30 C 0.1836(5) 0.4810(3) 0.2808(3) 0.0436(12) Uani 1 1 d . . . . .
H30 H 0.2716 0.4981 0.2716 0.052 Uiso 1 1 calc R U . . .
C31 C 0.7017(4) 0.8040(3) 0.4593(3) 0.0256(10) Uani 1 1 d . . . . .
C32 C 0.7566(4) 0.7321(3) 0.5073(3) 0.0312(10) Uani 1 1 d . . . . .
H32 H 0.7012 0.6812 0.5307 0.037 Uiso 1 1 calc R U . . .
C33 C 0.8901(4) 0.7351(4) 0.5206(3) 0.0405(12) Uani 1 1 d . . . . .
H33 H 0.9258 0.6865 0.5537 0.049 Uiso 1 1 calc R U . . .
C34 C 0.9720(4) 0.8072(4) 0.4869(3) 0.0521(14) Uani 1 1 d . . . . .
H34 H 1.0639 0.8088 0.4966 0.063 Uiso 1 1 calc R U . . .
C35 C 0.9199(4) 0.8779(4) 0.4384(3) 0.0437(12) Uani 1 1 d . . . . .
H35 H 0.9760 0.9275 0.4140 0.052 Uiso 1 1 calc R U . . .
C36 C 0.7868(4) 0.8762(3) 0.4255(3) 0.0356(11) Uani 1 1 d . . . . .
H36 H 0.7524 0.9255 0.3927 0.043 Uiso 1 1 calc R U . . .
C37 C 0.2352(3) 0.9811(3) 0.2756(3) 0.0233(9) Uani 1 1 d . . . . .
C38 C 0.2363(4) 0.9623(3) 0.1810(3) 0.0325(11) Uani 1 1 d . . . . .
H38 H 0.2596 0.9023 0.1590 0.039 Uiso 1 1 calc R U . . .
C39 C 0.2050(4) 1.0272(4) 0.1188(3) 0.0421(12) Uani 1 1 d . . . . .
H39 H 0.2074 1.0125 0.0548 0.051 Uiso 1 1 calc R U . . .
C40 C 0.1699(4) 1.1146(4) 0.1496(3) 0.0449(13) Uani 1 1 d . . . . .
H40 H 0.1479 1.1600 0.1069 0.054 Uiso 1 1 calc R U . . .
C41 C 0.1669(5) 1.1354(4) 0.2429(3) 0.0477(13) Uani 1 1 d . . . . .
H41 H 0.1432 1.1953 0.2647 0.057 Uiso 1 1 calc R U . . .
C42 C 0.1987(4) 1.0686(3) 0.3039(3) 0.0355(11) Uani 1 1 d . . . . .
H42 H 0.1954 1.0832 0.3677 0.043 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 1.0000 . ?
Si1 C3 1.863(4) . ?
Si1 C4 1.864(4) . ?
Si1 C5 1.874(4) . ?
Si2 H2 1.0000 . ?
Si2 C2 1.853(4) . ?
Si2 C3 1.863(4) . ?
Si2 C10 1.868(4) . ?
Si3 H3 1.0000 . ?
Si3 C2 1.855(4) . ?
Si3 C5 1.858(4) . ?
Si3 C16 1.869(4) . ?
C1A H1A 0.9500 . ?
C1A C7 1.358(7) . ?
C1A C9 1.385(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C8 1.376(6) . ?
C4 C9 1.410(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C7 1.376(7) . ?
C6 C8 1.378(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.399(6) . ?
C10 C15 1.388(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(5) . ?
C16 C21 1.385(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.348(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(6) . ?
C21 H21 0.9500 . ?
Si4 H4 1.0000 . ?
Si4 C1 1.862(4) . ?
Si4 C22 1.854(4) . ?
Si4 C25 1.872(4) . ?
Si5 H5 1.0000 . ?
Si5 C22 1.876(4) . ?
Si5 C23 1.858(4) . ?
Si5 C31 1.873(4) . ?
Si6 H6A 1.0000 . ?
Si6 C1 1.863(4) . ?
Si6 C23 1.866(4) . ?
Si6 C37 1.860(4) . ?
C1 H1B 0.9900 . ?
C1 H1C 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 C26 1.400(5) . ?
C25 C30 1.386(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.364(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.410(5) . ?
C31 C36 1.390(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.370(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.378(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(5) . ?
C37 C42 1.383(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.368(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.376(6) . ?
C42 H42 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
C3 Si1 H1 108.3 . . ?
C3 Si1 C4 112.19(19) . . ?
C3 Si1 C5 108.50(19) . . ?
C4 Si1 H1 108.3 . . ?
C4 Si1 C5 111.20(18) . . ?
C5 Si1 H1 108.3 . . ?
C2 Si2 H2 107.4 . . ?
C2 Si2 C3 108.51(18) . . ?
C2 Si2 C10 113.70(18) . . ?
C3 Si2 H2 107.4 . . ?
C3 Si2 C10 112.09(18) . . ?
C10 Si2 H2 107.4 . . ?
C2 Si3 H3 107.5 . . ?
C2 Si3 C5 109.59(19) . . ?
C2 Si3 C16 112.09(18) . . ?
C5 Si3 H3 107.5 . . ?
C5 Si3 C16 112.34(18) . . ?
C16 Si3 H3 107.5 . . ?
C7 C1A H1A 119.9 . . ?
C7 C1A C9 120.1(5) . . ?
C9 C1A H1A 119.9 . . ?
Si2 C2 Si3 112.4(2) . . ?
Si2 C2 H2A 109.1 . . ?
Si2 C2 H2B 109.1 . . ?
Si3 C2 H2A 109.1 . . ?
Si3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
Si1 C3 Si2 113.2(2) . . ?
Si1 C3 H3A 108.9 . . ?
Si1 C3 H3B 108.9 . . ?
Si2 C3 H3A 108.9 . . ?
Si2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.8 . . ?
C8 C4 Si1 122.6(3) . . ?
C8 C4 C9 115.8(4) . . ?
C9 C4 Si1 121.5(3) . . ?
Si1 C5 H5A 108.4 . . ?
Si1 C5 H5B 108.4 . . ?
Si3 C5 Si1 115.4(2) . . ?
Si3 C5 H5A 108.4 . . ?
Si3 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C7 C6 H6 119.9 . . ?
C7 C6 C8 120.2(5) . . ?
C8 C6 H6 119.9 . . ?
C1A C7 C6 119.5(5) . . ?
C1A C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C4 C8 C6 122.5(5) . . ?
C4 C8 H8 118.8 . . ?
C6 C8 H8 118.8 . . ?
C1A C9 C4 121.8(4) . . ?
C1A C9 H9 119.1 . . ?
C4 C9 H9 119.1 . . ?
C11 C10 Si2 122.6(3) . . ?
C15 C10 Si2 120.3(3) . . ?
C15 C10 C11 117.1(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(5) . . ?
C15 C14 H14 120.5 . . ?
C10 C15 C14 122.3(4) . . ?
C10 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C17 C16 Si3 121.1(3) . . ?
C21 C16 Si3 121.6(3) . . ?
C21 C16 C17 117.3(4) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.0(5) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.5(5) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(5) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 120.6(4) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C1 Si4 H4 109.0 . . ?
C1 Si4 C25 109.51(17) . . ?
C22 Si4 H4 109.0 . . ?
C22 Si4 C1 107.67(18) . . ?
C22 Si4 C25 112.64(19) . . ?
C25 Si4 H4 109.0 . . ?
C22 Si5 H5 108.0 . . ?
C23 Si5 H5 108.0 . . ?
C23 Si5 C22 108.47(18) . . ?
C23 Si5 C31 112.97(18) . . ?
C31 Si5 H5 108.0 . . ?
C31 Si5 C22 111.32(18) . . ?
C1 Si6 H6A 108.3 . . ?
C1 Si6 C23 109.37(19) . . ?
C23 Si6 H6A 108.3 . . ?
C37 Si6 H6A 108.3 . . ?
C37 Si6 C1 111.33(17) . . ?
C37 Si6 C23 111.28(17) . . ?
Si4 C1 Si6 116.3(2) . . ?
Si4 C1 H1B 108.2 . . ?
Si4 C1 H1C 108.2 . . ?
Si6 C1 H1B 108.2 . . ?
Si6 C1 H1C 108.2 . . ?
H1B C1 H1C 107.4 . . ?
Si4 C22 Si5 113.1(2) . . ?
Si4 C22 H22A 109.0 . . ?
Si4 C22 H22B 109.0 . . ?
Si5 C22 H22A 109.0 . . ?
Si5 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
Si5 C23 Si6 113.3(2) . . ?
Si5 C23 H23A 108.9 . . ?
Si5 C23 H23B 108.9 . . ?
Si6 C23 H23A 108.9 . . ?
Si6 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C26 C25 Si4 121.2(3) . . ?
C30 C25 Si4 121.4(3) . . ?
C30 C25 C26 117.1(4) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.3(4) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(5) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.3(5) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.2(4) . . ?
C29 C30 H30 119.4 . . ?
C32 C31 Si5 119.9(3) . . ?
C36 C31 Si5 122.6(3) . . ?
C36 C31 C32 117.5(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.9(4) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.5(4) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(5) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 119.3 . . ?
C35 C36 C31 121.5(4) . . ?
C35 C36 H36 119.3 . . ?
C38 C37 Si6 121.2(3) . . ?
C42 C37 Si6 122.1(3) . . ?
C42 C37 C38 116.6(4) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 C37 122.3(4) . . ?
C39 C38 H38 118.9 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.5(4) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.8(4) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.4(4) . . ?
C42 C41 H41 120.3 . . ?
C37 C42 H42 118.8 . . ?
C41 C42 C37 122.4(4) . . ?
C41 C42 H42 118.8 . . ?

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 C4 C8 C6 174.0(4) . . . . ?
Si1 C4 C9 C1A -174.0(4) . . . . ?
Si2 C10 C11 C12 179.2(3) . . . . ?
Si2 C10 C15 C14 179.5(3) . . . . ?
Si3 C16 C17 C18 176.6(3) . . . . ?
Si3 C16 C21 C20 -176.1(3) . . . . ?
C2 Si2 C3 Si1 59.1(3) . . . . ?
C2 Si2 C10 C11 -7.4(4) . . . . ?
C2 Si2 C10 C15 172.9(3) . . . . ?
C2 Si3 C5 Si1 -52.1(3) . . . . ?
C2 Si3 C16 C17 -71.3(4) . . . . ?
C2 Si3 C16 C21 105.8(4) . . . . ?
C3 Si1 C4 C8 23.5(4) . . . . ?
C3 Si1 C4 C9 -161.0(3) . . . . ?
C3 Si1 C5 Si3 51.2(3) . . . . ?
C3 Si2 C2 Si3 -59.1(3) . . . . ?
C3 Si2 C10 C11 -130.9(4) . . . . ?
C3 Si2 C10 C15 49.3(4) . . . . ?
C4 Si1 C3 Si2 -177.6(2) . . . . ?
C4 Si1 C5 Si3 175.1(2) . . . . ?
C5 Si1 C3 Si2 -54.4(3) . . . . ?
C5 Si1 C4 C8 -98.2(4) . . . . ?
C5 Si1 C4 C9 77.3(4) . . . . ?
C5 Si3 C2 Si2 55.5(3) . . . . ?
C5 Si3 C16 C17 52.7(4) . . . . ?
C5 Si3 C16 C21 -130.3(4) . . . . ?
C7 C1A C9 C4 -0.7(8) . . . . ?
C7 C6 C8 C4 0.6(8) . . . . ?
C8 C4 C9 C1A 1.8(7) . . . . ?
C8 C6 C7 C1A 0.6(8) . . . . ?
C9 C1A C7 C6 -0.5(8) . . . . ?
C9 C4 C8 C6 -1.7(7) . . . . ?
C10 Si2 C2 Si3 175.47(19) . . . . ?
C10 Si2 C3 Si1 -174.48(19) . . . . ?
C10 C11 C12 C13 2.1(7) . . . . ?
C11 C10 C15 C14 -0.2(6) . . . . ?
C11 C12 C13 C14 -2.0(8) . . . . ?
C12 C13 C14 C15 0.8(7) . . . . ?
C13 C14 C15 C10 0.3(7) . . . . ?
C15 C10 C11 C12 -1.0(6) . . . . ?
C16 Si3 C2 Si2 -179.1(2) . . . . ?
C16 Si3 C5 Si1 -177.4(2) . . . . ?
C16 C17 C18 C19 -0.4(7) . . . . ?
C17 C16 C21 C20 1.1(7) . . . . ?
C17 C18 C19 C20 0.8(8) . . . . ?
C18 C19 C20 C21 -0.3(8) . . . . ?
C19 C20 C21 C16 -0.6(7) . . . . ?
C21 C16 C17 C18 -0.6(7) . . . . ?
Si4 C25 C26 C27 171.6(3) . . . . ?
Si4 C25 C30 C29 -169.8(4) . . . . ?
Si5 C31 C32 C33 -176.8(3) . . . . ?
Si5 C31 C36 C35 177.4(3) . . . . ?
Si6 C37 C38 C39 -176.6(3) . . . . ?
Si6 C37 C42 C41 176.4(3) . . . . ?
C1 Si4 C22 Si5 56.5(3) . . . . ?
C1 Si4 C25 C26 -79.7(4) . . . . ?
C1 Si4 C25 C30 93.4(4) . . . . ?
C1 Si6 C23 Si5 -52.4(3) . . . . ?
C1 Si6 C37 C38 -55.9(4) . . . . ?
C1 Si6 C37 C42 126.7(3) . . . . ?
C22 Si4 C1 Si6 -53.1(3) . . . . ?
C22 Si4 C25 C26 160.5(3) . . . . ?
C22 Si4 C25 C30 -26.4(4) . . . . ?
C22 Si5 C23 Si6 56.7(3) . . . . ?
C22 Si5 C31 C32 -51.4(4) . . . . ?
C22 Si5 C31 C36 131.1(3) . . . . ?
C23 Si5 C22 Si4 -59.5(3) . . . . ?
C23 Si5 C31 C32 -173.8(3) . . . . ?
C23 Si5 C31 C36 8.8(4) . . . . ?
C23 Si6 C1 Si4 51.4(3) . . . . ?
C23 Si6 C37 C38 66.3(4) . . . . ?
C23 Si6 C37 C42 -111.0(3) . . . . ?
C25 Si4 C1 Si6 -175.9(2) . . . . ?
C25 Si4 C22 Si5 177.34(19) . . . . ?
C25 C26 C27 C28 -0.3(7) . . . . ?
C26 C25 C30 C29 3.6(6) . . . . ?
C26 C27 C28 C29 0.7(7) . . . . ?
C27 C28 C29 C30 1.1(7) . . . . ?
C28 C29 C30 C25 -3.3(7) . . . . ?
C30 C25 C26 C27 -1.8(6) . . . . ?
C31 Si5 C22 Si4 175.62(19) . . . . ?
C31 Si5 C23 Si6 -179.4(2) . . . . ?
C31 C32 C33 C34 -0.6(6) . . . . ?
C32 C31 C36 C35 -0.1(6) . . . . ?
C32 C33 C34 C35 -0.2(7) . . . . ?
C33 C34 C35 C36 0.9(7) . . . . ?
C34 C35 C36 C31 -0.7(7) . . . . ?
C36 C31 C32 C33 0.7(6) . . . . ?
C37 Si6 C1 Si4 174.7(2) . . . . ?
C37 Si6 C23 Si5 -175.8(2) . . . . ?
C37 C38 C39 C40 -0.5(7) . . . . ?
C38 C37 C42 C41 -1.1(6) . . . . ?
C38 C39 C40 C41 0.1(7) . . . . ?
C39 C40 C41 C42 -0.2(7) . . . . ?
C40 C41 C42 C37 0.7(7) . . . . ?
C42 C37 C38 C39 0.9(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
0 1 -1 0.0020 0.0000 1.0000 -1.0000 0.0638 -0.0233 0.0058
0 -1 -1 0.0263 -0.0000 -1.0000 -1.0000 0.0201 0.0732 0.0100
3 -13 -14 0.0462 3.0000 -13.0000 -14.0000 0.3140 0.9431 -0.0686
-4 13 14 0.0298 -4.0000 13.0000 14.0000 -0.3176 -0.9320 0.1374
0 -1 1 0.0150 -0.0000 -1.0000 1.0000 -0.0638 0.0233 -0.0058
1 13 12 0.0199 1.0000 13.0000 12.0000 -0.2157 -0.9377 -0.1910
-1 0 0 0.1213 -1.0000 -0.0000 0.0000 -0.0036 0.0111 0.0688
1 0 0 0.1213 1.0000 0.0000 -0.0000 0.0036 -0.0111 -0.0688

_olex2_exptl_crystal_mounting_method mounted
_olex2_submission_special_instructions 'No special instructions were received'
_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_all-cis-7
_database_code_depnum_ccdc_archive 'CCDC 1419880'
_audit_update_record             
;
2015-08-20 deposited with the CCDC.
2015-11-15 downloaded from the CCDC.
;

_audit_creation_date             2014-09-09
_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 H24 Si3'
_chemical_formula_sum            'C27 H24 Si3'
_chemical_formula_weight         432.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H24 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'
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                   19.9247(5)
_cell_length_b                   10.2169(3)
_cell_length_c                   12.3529(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.103(3)
_cell_angle_gamma                90
_cell_volume                     2403.47(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    48650
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.5720
_cell_measurement_theta_min      4.6240
_exptl_absorpt_coefficient_mu    1.889
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.650
_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    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.3006
_exptl_crystal_size_mid          0.1496
_exptl_crystal_size_min          0.0656
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            81599
_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         72.120
_diffrn_reflns_theta_min         4.644
_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 0.9998
_diffrn_measured_fraction_theta_max 0.9998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -64.00   30.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   57.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega -110.00  -18.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -38.0000    0.0000 92

#__ type_ start__ end____ width___ exp.time_
  3 omega -110.00  -18.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -38.0000  120.0000 92

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00   33.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000   90.0000 83

#__ type_ start__ end____ width___ exp.time_
  5 omega  -50.00   33.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  -60.0000 83

#__ type_ start__ end____ width___ exp.time_
  6 omega   13.00  115.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
  7 omega    1.00   82.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  -99.0000    0.0000 81

#__ type_ start__ end____ width___ exp.time_
  8 omega   23.00   97.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488 -125.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
  9 omega   18.00  112.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
 10 omega   13.00  115.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
 11 omega   13.00  115.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
 12 omega   13.00  115.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000   90.0000 102

#__ type_ start__ end____ width___ exp.time_
 13 omega   85.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 93

#__ type_ start__ end____ width___ exp.time_
 14 omega   81.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
 15 omega   85.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
 16 omega   85.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
 17 omega   85.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   90.0000 93

#__ type_ start__ end____ width___ exp.time_
 18 omega   31.00  109.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   90.0000 78

#__ type_ start__ end____ width___ exp.time_
 19 omega   82.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   71.0000 -168.2849 96

#__ type_ start__ end____ width___ exp.time_
 20 omega   81.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 97

#__ type_ start__ end____ width___ exp.time_
 21 omega   85.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
 22 omega   81.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 97

#__ type_ start__ end____ width___ exp.time_
 23 omega   41.00   98.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   90.0000 57

#__ type_ start__ end____ width___ exp.time_
 24 omega   81.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 97

#__ type_ start__ end____ width___ exp.time_
 25 omega   81.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 97

#__ type_ start__ end____ width___ exp.time_
 26 omega   81.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 97

#__ type_ start__ end____ width___ exp.time_
 27 omega   85.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
 28 omega   31.00  109.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
 29 omega   85.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
 30 omega   81.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
 31 omega   41.00  122.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -30.0000 81

#__ type_ start__ end____ width___ exp.time_
 32 omega   85.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
 33 omega   41.00  122.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -180.0000 81

#__ type_ start__ end____ width___ exp.time_
 34 omega   85.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
 35 omega   81.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 97

#__ type_ start__ end____ width___ exp.time_
 36 omega   85.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
 37 omega   85.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 93

#__ type_ start__ end____ width___ exp.time_
 38 omega   89.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -150.0000 89

#__ type_ start__ end____ width___ exp.time_
 39 omega   81.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 97

#__ type_ start__ end____ width___ exp.time_
 40 omega   81.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 97

#__ type_ start__ end____ width___ exp.time_
 41 omega   89.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -120.0000 89

#__ type_ start__ end____ width___ exp.time_
 42 omega   85.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
 43 omega   40.00  141.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000 -150.0000 101

#__ type_ start__ end____ width___ exp.time_
 44 omega   41.00  122.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   90.0000 81

#__ type_ start__ end____ width___ exp.time_
 45 omega   31.00  109.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
 46 omega   84.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   65.0000  168.3487 94

#__ type_ start__ end____ width___ exp.time_
 47 omega   81.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   76.0000  143.6284 97

#__ type_ start__ end____ width___ exp.time_
 48 omega -110.00   -8.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -77.0000  120.0000 102

#__ type_ start__ end____ width___ exp.time_
 49 omega   18.00  112.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
 50 omega   23.00  114.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000 -180.0000 91

#__ type_ start__ end____ width___ exp.time_
 51 omega   13.00  115.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000   30.0000 102

#__ type_ start__ end____ width___ exp.time_
 52 omega   13.00  115.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
 53 omega  -42.00  129.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488    0.0000 -120.0000 171

#__ type_ start__ end____ width___ exp.time_
 54 omega   13.00  115.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  -30.0000 102

#__ type_ start__ end____ width___ exp.time_
 55 omega   23.00  114.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
 56 omega   18.00  112.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
 57 omega   10.00  120.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   19.0000 -180.0000 110

#__ type_ start__ end____ width___ exp.time_
 58 omega  -42.00  129.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488    0.0000 -180.0000 171

#__ type_ start__ end____ width___ exp.time_
 59 omega  -42.00  129.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488    0.0000 -150.0000 171

#__ type_ start__ end____ width___ exp.time_
 60 omega   18.00  112.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
 61 omega   23.00  114.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000  150.0000 91
;
_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      -0.0528419000
_diffrn_orient_matrix_UB_12      -0.0106321000
_diffrn_orient_matrix_UB_13      0.0688417000
_diffrn_orient_matrix_UB_21      -0.0562518000
_diffrn_orient_matrix_UB_22      0.0681567000
_diffrn_orient_matrix_UB_23      -0.0964303000
_diffrn_orient_matrix_UB_31      -0.0242382000
_diffrn_orient_matrix_UB_32      -0.1342641000
_diffrn_orient_matrix_UB_33      -0.0543350000
_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                4521
_reflns_number_total             4735
_reflns_odcompleteness_completeness 99.98
_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         0.336
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4735
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.110
_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)+(0.0628P)²+1.1947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1160
_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 0.66562(2) 0.99052(4) 0.63846(4) 0.02295(13) Uani 1 1 d . . . . .
Si2 Si 0.75753(2) 1.04731(4) 0.47710(4) 0.02441(14) Uani 1 1 d . . . . .
Si3 Si 0.79387(2) 0.80317(4) 0.64891(4) 0.02460(14) Uani 1 1 d . . . . .
C1 C 0.70641(8) 1.11624(17) 0.56817(14) 0.0261(3) Uani 1 1 d . . . . .
H1A H 0.7397(12) 1.162(2) 0.6277(19) 0.035(5) Uiso 1 1 d . . . . .
H1B H 0.6711(12) 1.176(2) 0.5250(19) 0.038(6) Uiso 1 1 d . . . . .
C2 C 0.82313(9) 0.92854(18) 0.56277(15) 0.0285(4) Uani 1 1 d . . . . .
H2A H 0.8566(12) 0.980(2) 0.6146(19) 0.037(6) Uiso 1 1 d . . . . .
H2B H 0.8463(12) 0.887(2) 0.5107(19) 0.044(6) Uiso 1 1 d . . . . .
C3 C 0.73673(8) 0.88270(17) 0.72483(14) 0.0256(3) Uani 1 1 d . . . . .
H3A H 0.7184(11) 0.819(2) 0.7645(18) 0.035(5) Uiso 1 1 d . . . . .
H3B H 0.7661(11) 0.940(2) 0.7803(18) 0.035(5) Uiso 1 1 d . . . . .
C4 C 0.61490(8) 1.06716(17) 0.72808(14) 0.0251(3) Uani 1 1 d . . . . .
C5 C 0.57199(9) 0.98859(18) 0.77244(16) 0.0309(4) Uani 1 1 d . . . . .
H5 H 0.5690(11) 0.895(2) 0.7566(18) 0.036(5) Uiso 1 1 d . . . . .
C6 C 0.53331(10) 1.0415(2) 0.83859(17) 0.0358(4) Uani 1 1 d . . . . .
H6 H 0.5067(12) 0.985(2) 0.872(2) 0.041(6) Uiso 1 1 d . . . . .
C7 C 0.53632(9) 1.1749(2) 0.86087(16) 0.0344(4) Uani 1 1 d . . . . .
H7 H 0.5096(13) 1.214(2) 0.905(2) 0.045(6) Uiso 1 1 d . . . . .
C8 C 0.57813(9) 1.25427(19) 0.81749(15) 0.0318(4) Uani 1 1 d . . . . .
H8 H 0.5788(11) 1.348(2) 0.8289(18) 0.036(5) Uiso 1 1 d . . . . .
C9 C 0.61770(8) 1.20075(17) 0.75227(14) 0.0278(4) Uani 1 1 d . . . . .
H9 H 0.6445(12) 1.258(2) 0.7233(19) 0.040(6) Uiso 1 1 d . . . . .
C10 C 0.80631(8) 1.17744(17) 0.42473(14) 0.0277(4) Uani 1 1 d . . . . .
C11 C 0.82050(11) 1.29837(19) 0.47724(17) 0.0372(4) Uani 1 1 d . . . . .
H11 H 0.7991(13) 1.319(2) 0.540(2) 0.049(6) Uiso 1 1 d . . . . .
C12 C 0.86210(13) 1.3897(2) 0.44407(19) 0.0461(5) Uani 1 1 d . . . . .
H12 H 0.8758(16) 1.474(3) 0.492(2) 0.070(8) Uiso 1 1 d . . . . .
C13 C 0.89012(11) 1.3616(2) 0.35701(18) 0.0414(5) Uani 1 1 d . . . . .
H13 H 0.9192(13) 1.427(3) 0.335(2) 0.051(7) Uiso 1 1 d . . . . .
C14 C 0.87639(10) 1.2425(2) 0.30290(17) 0.0405(5) Uani 1 1 d . . . . .
H14 H 0.8963(15) 1.225(3) 0.242(2) 0.063(8) Uiso 1 1 d . . . . .
C15 C 0.83472(10) 1.1512(2) 0.33603(17) 0.0363(4) Uani 1 1 d . . . . .
H15 H 0.8247(13) 1.069(3) 0.297(2) 0.049(7) Uiso 1 1 d . . . . .
C16 C 0.87354(8) 0.72696(17) 0.75071(15) 0.0281(4) Uani 1 1 d . . . . .
C17 C 0.91181(11) 0.6304(2) 0.71676(18) 0.0435(5) Uani 1 1 d . . . . .
H17 H 0.8937(13) 0.598(2) 0.642(2) 0.050(7) Uiso 1 1 d . . . . .
C18 C 0.97279(11) 0.5775(3) 0.7908(2) 0.0482(5) Uani 1 1 d . . . . .
H18 H 0.9952(16) 0.515(3) 0.763(2) 0.063(8) Uiso 1 1 d . . . . .
C19 C 0.99715(10) 0.6228(2) 0.89944(19) 0.0437(5) Uani 1 1 d . . . . .
H19 H 1.0409(14) 0.590(3) 0.950(2) 0.055(7) Uiso 1 1 d . . . . .
C20 C 0.95989(11) 0.7172(2) 0.9363(2) 0.0481(5) Uani 1 1 d . . . . .
H20 H 0.9752(15) 0.746(3) 1.020(2) 0.066(8) Uiso 1 1 d . . . . .
C21 C 0.89855(10) 0.7679(2) 0.86277(17) 0.0393(4) Uani 1 1 d . . . . .
H21 H 0.8738(14) 0.834(3) 0.886(2) 0.058(7) Uiso 1 1 d . . . . .
C22 C 0.60153(8) 0.89573(17) 0.53035(14) 0.0277(3) Uani 1 1 d . . . . .
C23 C 0.55793(9) 0.8438(2) 0.45411(16) 0.0348(4) Uani 1 1 d . . . . .
H23 H 0.5229(13) 0.802(2) 0.389(2) 0.050(7) Uiso 1 1 d . . . . .
C24 C 0.70028(9) 0.96979(18) 0.34973(15) 0.0307(4) Uani 1 1 d . . . . .
C25 C 0.66530(10) 0.9274(2) 0.25978(17) 0.0396(4) Uani 1 1 d . . . . .
H25 H 0.6341(15) 0.889(3) 0.185(2) 0.072(8) Uiso 1 1 d . . . . .
C26 C 0.74760(9) 0.67087(18) 0.55792(14) 0.0301(4) Uani 1 1 d . . . . .
C27 C 0.71850(10) 0.5792(2) 0.50261(16) 0.0380(4) Uani 1 1 d . . . . .
H27 H 0.6901(16) 0.504(3) 0.450(3) 0.075(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 C1 1.8654(18) . ?
Si1 C3 1.8628(17) . ?
Si1 C4 1.8756(17) . ?
Si1 C22 1.8300(17) . ?
Si2 C1 1.8635(17) . ?
Si2 C2 1.8674(17) . ?
Si2 C10 1.8711(18) . ?
Si2 C24 1.8299(19) . ?
Si3 C2 1.8649(18) . ?
Si3 C3 1.8612(17) . ?
Si3 C16 1.8798(17) . ?
Si3 C26 1.8250(19) . ?
C1 H1A 0.96(2) . ?
C1 H1B 0.97(2) . ?
C2 H2A 0.94(2) . ?
C2 H2B 0.99(2) . ?
C3 H3A 0.95(2) . ?
C3 H3B 0.96(2) . ?
C4 C5 1.397(2) . ?
C4 C9 1.395(2) . ?
C5 H5 0.98(2) . ?
C5 C6 1.387(3) . ?
C6 H6 0.96(2) . ?
C6 C7 1.388(3) . ?
C7 H7 0.95(2) . ?
C7 C8 1.379(3) . ?
C8 H8 0.97(2) . ?
C8 C9 1.394(2) . ?
C9 H9 0.93(2) . ?
C10 C11 1.385(3) . ?
C10 C15 1.399(2) . ?
C11 H11 1.01(2) . ?
C11 C12 1.387(3) . ?
C12 H12 1.03(3) . ?
C12 C13 1.380(3) . ?
C13 H13 0.97(3) . ?
C13 C14 1.376(3) . ?
C14 H14 0.96(3) . ?
C14 C15 1.388(3) . ?
C15 H15 0.96(3) . ?
C16 C17 1.385(3) . ?
C16 C21 1.391(3) . ?
C17 H17 0.95(3) . ?
C17 C18 1.396(3) . ?
C18 H18 0.90(3) . ?
C18 C19 1.367(3) . ?
C19 H19 0.97(3) . ?
C19 C20 1.374(3) . ?
C20 H20 1.03(3) . ?
C20 C21 1.391(3) . ?
C21 H21 0.93(3) . ?
C22 C23 1.201(3) . ?
C23 H23 0.99(3) . ?
C24 C25 1.205(3) . ?
C25 H25 1.03(3) . ?
C26 C27 1.203(3) . ?
C27 H27 1.06(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
C1 Si1 C4 111.80(8) . . ?
C3 Si1 C1 108.16(8) . . ?
C3 Si1 C4 111.09(7) . . ?
C22 Si1 C1 109.32(8) . . ?
C22 Si1 C3 110.79(8) . . ?
C22 Si1 C4 105.68(7) . . ?
C1 Si2 C2 108.62(8) . . ?
C1 Si2 C10 111.83(8) . . ?
C2 Si2 C10 108.03(7) . . ?
C24 Si2 C1 111.68(8) . . ?
C24 Si2 C2 111.19(8) . . ?
C24 Si2 C10 105.43(8) . . ?
C2 Si3 C16 108.78(7) . . ?
C3 Si3 C2 109.14(8) . . ?
C3 Si3 C16 111.41(8) . . ?
C26 Si3 C2 110.08(8) . . ?
C26 Si3 C3 111.14(8) . . ?
C26 Si3 C16 106.23(8) . . ?
Si1 C1 H1A 106.2(13) . . ?
Si1 C1 H1B 110.3(13) . . ?
Si2 C1 Si1 114.27(9) . . ?
Si2 C1 H1A 105.8(13) . . ?
Si2 C1 H1B 110.1(13) . . ?
H1A C1 H1B 109.9(18) . . ?
Si2 C2 H2A 105.0(13) . . ?
Si2 C2 H2B 107.0(13) . . ?
Si3 C2 Si2 119.04(9) . . ?
Si3 C2 H2A 106.0(13) . . ?
Si3 C2 H2B 111.0(14) . . ?
H2A C2 H2B 108.1(19) . . ?
Si1 C3 H3A 110.9(13) . . ?
Si1 C3 H3B 104.6(13) . . ?
Si3 C3 Si1 116.39(9) . . ?
Si3 C3 H3A 110.3(13) . . ?
Si3 C3 H3B 106.9(13) . . ?
H3A C3 H3B 107.2(18) . . ?
C5 C4 Si1 119.32(13) . . ?
C9 C4 Si1 122.71(13) . . ?
C9 C4 C5 117.96(15) . . ?
C4 C5 H5 119.6(13) . . ?
C6 C5 C4 121.13(17) . . ?
C6 C5 H5 119.3(13) . . ?
C5 C6 H6 119.4(14) . . ?
C5 C6 C7 120.04(18) . . ?
C7 C6 H6 120.5(14) . . ?
C6 C7 H7 121.7(14) . . ?
C8 C7 C6 119.75(17) . . ?
C8 C7 H7 118.5(14) . . ?
C7 C8 H8 120.6(13) . . ?
C7 C8 C9 120.19(17) . . ?
C9 C8 H8 119.1(13) . . ?
C4 C9 H9 121.4(14) . . ?
C8 C9 C4 120.92(17) . . ?
C8 C9 H9 117.6(14) . . ?
C11 C10 Si2 121.80(13) . . ?
C11 C10 C15 117.63(17) . . ?
C15 C10 Si2 120.37(14) . . ?
C10 C11 H11 118.2(14) . . ?
C10 C11 C12 121.24(18) . . ?
C12 C11 H11 120.5(14) . . ?
C11 C12 H12 118.2(17) . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 121.2(17) . . ?
C12 C13 H13 119.1(15) . . ?
C14 C13 C12 119.61(19) . . ?
C14 C13 H13 121.3(15) . . ?
C13 C14 H14 118.3(17) . . ?
C13 C14 C15 120.10(18) . . ?
C15 C14 H14 121.6(17) . . ?
C10 C15 H15 119.0(15) . . ?
C14 C15 C10 121.13(19) . . ?
C14 C15 H15 119.8(15) . . ?
C17 C16 Si3 121.61(14) . . ?
C17 C16 C21 116.60(17) . . ?
C21 C16 Si3 121.75(14) . . ?
C16 C17 H17 117.2(15) . . ?
C16 C17 C18 121.8(2) . . ?
C18 C17 H17 120.9(15) . . ?
C17 C18 H18 117.2(19) . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 122.6(19) . . ?
C18 C19 H19 120.4(15) . . ?
C18 C19 C20 119.51(18) . . ?
C20 C19 H19 120.1(15) . . ?
C19 C20 H20 120.2(16) . . ?
C19 C20 C21 120.1(2) . . ?
C21 C20 H20 119.5(16) . . ?
C16 C21 C20 121.8(2) . . ?
C16 C21 H21 117.5(16) . . ?
C20 C21 H21 120.7(16) . . ?
C23 C22 Si1 174.15(17) . . ?
C22 C23 H23 177.5(15) . . ?
C25 C24 Si2 173.47(18) . . ?
C24 C25 H25 177.6(17) . . ?
C27 C26 Si3 176.57(17) . . ?
C26 C27 H27 175.6(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 C4 C5 C6 -179.63(14) . . . . ?
Si1 C4 C9 C8 178.76(12) . . . . ?
Si2 C10 C11 C12 174.11(16) . . . . ?
Si2 C10 C15 C14 -174.13(15) . . . . ?
Si3 C16 C17 C18 177.13(17) . . . . ?
Si3 C16 C21 C20 -176.03(17) . . . . ?
C1 Si1 C3 Si3 -55.07(12) . . . . ?
C1 Si1 C4 C5 170.00(13) . . . . ?
C1 Si1 C4 C9 -9.60(16) . . . . ?
C1 Si2 C2 Si3 47.67(13) . . . . ?
C1 Si2 C10 C11 19.60(17) . . . . ?
C1 Si2 C10 C15 -165.65(14) . . . . ?
C2 Si2 C1 Si1 -53.46(11) . . . . ?
C2 Si2 C10 C11 -99.88(16) . . . . ?
C2 Si2 C10 C15 74.87(16) . . . . ?
C2 Si3 C3 Si1 48.03(12) . . . . ?
C2 Si3 C16 C17 -79.67(18) . . . . ?
C2 Si3 C16 C21 97.94(17) . . . . ?
C3 Si1 C1 Si2 57.57(11) . . . . ?
C3 Si1 C4 C5 -69.07(15) . . . . ?
C3 Si1 C4 C9 111.34(14) . . . . ?
C3 Si3 C2 Si2 -44.68(13) . . . . ?
C3 Si3 C16 C17 159.97(16) . . . . ?
C3 Si3 C16 C21 -22.42(18) . . . . ?
C4 Si1 C1 Si2 -179.81(8) . . . . ?
C4 Si1 C3 Si3 -178.13(9) . . . . ?
C4 C5 C6 C7 0.6(3) . . . . ?
C5 C4 C9 C8 -0.8(2) . . . . ?
C5 C6 C7 C8 -0.3(3) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
C7 C8 C9 C4 1.1(3) . . . . ?
C9 C4 C5 C6 0.0(3) . . . . ?
C10 Si2 C1 Si1 -172.60(8) . . . . ?
C10 Si2 C2 Si3 169.16(10) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C11 C10 C15 C14 0.8(3) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C13 C14 C15 C10 -0.4(3) . . . . ?
C15 C10 C11 C12 -0.8(3) . . . . ?
C16 Si3 C2 Si2 -166.43(10) . . . . ?
C16 Si3 C3 Si1 168.17(9) . . . . ?
C16 C17 C18 C19 -1.4(4) . . . . ?
C17 C16 C21 C20 1.7(3) . . . . ?
C17 C18 C19 C20 2.3(3) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
C19 C20 C21 C16 -0.8(3) . . . . ?
C21 C16 C17 C18 -0.6(3) . . . . ?
C22 Si1 C1 Si2 -63.15(10) . . . . ?
C22 Si1 C3 Si3 64.72(11) . . . . ?
C22 Si1 C4 C5 51.16(15) . . . . ?
C22 Si1 C4 C9 -128.44(14) . . . . ?
C24 Si2 C1 Si1 69.51(11) . . . . ?
C24 Si2 C2 Si3 -75.61(12) . . . . ?
C24 Si2 C10 C11 141.16(15) . . . . ?
C24 Si2 C10 C15 -44.09(16) . . . . ?
C26 Si3 C2 Si2 77.55(12) . . . . ?
C26 Si3 C3 Si1 -73.56(12) . . . . ?
C26 Si3 C16 C17 38.80(18) . . . . ?
C26 Si3 C16 C21 -143.59(16) . . . . ?

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
11 1 -6 0.0328 11.0016 0.9973 -6.0113 -1.0058 0.0288 -0.0739
-11 -1 6 0.0328 -11.0016 -0.9973 6.0113 1.0058 -0.0288 0.0739
7 0 5 0.0748 6.9758 0.0034 4.9956 -0.0247 -0.8739 -0.4410
-7 0 -5 0.0748 -6.9758 -0.0034 -4.9956 0.0247 0.8739 0.4410
2 6 3 0.1214 1.9891 5.9967 2.9841 0.0366 0.0091 -1.0155
1 -7 0 0.1328 0.9979 -6.9940 0.0166 0.0228 -0.5344 0.9140
-12 -1 0 0.0579 -11.9830 -1.0005 0.0112 0.6446 0.6048 0.4242
8 1 -7 0.0344 8.0087 0.9965 -7.0093 -0.9163 0.2933 0.0529
-8 0 8 0.0331 -8.0115 0.0032 8.0069 0.9745 -0.3212 -0.2413
-2 -3 -6 0.0932 -1.9803 -3.0008 -5.9919 -0.2759 0.4847 0.7765
2 5 -5 0.1173 2.0119 4.9935 -5.0146 -0.5046 0.7107 -0.4467
-3 1 8 0.0521 -3.0185 1.0029 8.0008 0.6996 -0.5334 -0.4962

_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
