# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

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

data_GT32
_database_code_depnum_ccdc_archive 'CCDC 1982459'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques de Rennes (ISCR)
France
;
_audit_update_record             
;
2020-02-06 deposited with the CCDC.	2021-11-23 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 08 juillet 2019                                          #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H36 Si2'
_chemical_formula_sum            'C42 H36 Si2'
_chemical_formula_weight         596.89
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
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'


_diffrn_orient_matrix_UB_11      -0.0293837
_diffrn_orient_matrix_UB_21      0.0274761
_diffrn_orient_matrix_UB_31      -0.0371571
_diffrn_orient_matrix_UB_12      0.1114982
_diffrn_orient_matrix_UB_22      0.1042583
_diffrn_orient_matrix_UB_32      -0.0110779
_diffrn_orient_matrix_UB_13      0.0117453
_diffrn_orient_matrix_UB_23      -0.0156468
_diffrn_orient_matrix_UB_33      -0.0290434

_cell_length_a                   18.495(2)
_cell_length_b                   6.5338(8)
_cell_length_c                   28.922(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.125(4)
_cell_angle_gamma                90
_cell_volume                     3450.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.4498
_cell_measurement_theta_max      27.6992
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1264
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_T_max  0.978

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0580
_diffrn_reflns_av_uneti/neti     0.0476
_diffrn_reflns_number            33897
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.198
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.969
_reflns_number_total             7687
_reflns_number_gt                6171
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+3.5120P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7687
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1488
_refine_ls_wR_factor_gt          0.1404
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.048

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'

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 0.84353(4) 0.88332(11) 0.48378(2) 0.03672(17) Uani 1 1 d . . . . .
C1 C 0.87776(18) 0.7447(6) 0.53908(10) 0.0690(10) Uani 1 1 d . . . . .
H1A H 0.845564 0.632671 0.542728 0.103 Uiso 1 1 calc R U . . .
H1B H 0.879312 0.836704 0.565108 0.103 Uiso 1 1 calc R U . . .
H1C H 0.926068 0.693270 0.537967 0.103 Uiso 1 1 calc R U . . .
C2 C 0.89521(18) 1.1280(5) 0.48172(14) 0.0707(10) Uani 1 1 d . . . . .
H2A H 0.945164 1.098225 0.478922 0.106 Uiso 1 1 calc R U . . .
H2B H 0.893793 1.204173 0.509950 0.106 Uiso 1 1 calc R U . . .
H2C H 0.873240 1.207317 0.455244 0.106 Uiso 1 1 calc R U . . .
C3 C 0.74439(13) 0.9432(4) 0.47531(8) 0.0341(5) Uani 1 1 d . . . . .
C4 C 0.72046(13) 1.0875(4) 0.51006(9) 0.0381(5) Uani 1 1 d . . . . .
C5 C 0.71797(15) 1.0239(5) 0.55551(9) 0.0494(7) Uani 1 1 d . . . . .
H5 H 0.728706 0.888473 0.563828 0.059 Uiso 1 1 calc R U . . .
C6 C 0.69967(19) 1.1595(6) 0.58883(11) 0.0670(9) Uani 1 1 d . . . . .
H6 H 0.698098 1.113471 0.619086 0.080 Uiso 1 1 calc R U . . .
C7 C 0.6841(2) 1.3581(6) 0.57777(14) 0.0752(11) Uani 1 1 d . . . . .
H7 H 0.671754 1.447832 0.600248 0.090 Uiso 1 1 calc R U . . .
C8 C 0.6866(2) 1.4253(5) 0.53327(14) 0.0741(10) Uani 1 1 d . . . . .
H8 H 0.676135 1.561432 0.525554 0.089 Uiso 1 1 calc R U . . .
C9 C 0.70485(18) 1.2918(4) 0.49945(11) 0.0582(8) Uani 1 1 d . . . . .
H9 H 0.706591 1.339804 0.469375 0.070 Uiso 1 1 calc R U . . .
C10 C 0.69913(12) 0.8744(3) 0.43710(8) 0.0306(5) Uani 1 1 d . . . . .
C11 C 0.62105(13) 0.9487(4) 0.42900(8) 0.0379(5) Uani 1 1 d . . . . .
C12 C 0.56699(15) 0.8529(6) 0.44903(11) 0.0608(8) Uani 1 1 d . . . . .
H12 H 0.578172 0.734931 0.466725 0.073 Uiso 1 1 calc R U . . .
C13 C 0.49616(18) 0.9305(8) 0.44308(13) 0.0816(12) Uani 1 1 d . . . . .
H13 H 0.460343 0.864087 0.456696 0.098 Uiso 1 1 calc R U . . .
C14 C 0.4792(2) 1.1014(8) 0.41765(17) 0.0940(14) Uani 1 1 d . . . . .
H14 H 0.431860 1.153542 0.413961 0.113 Uiso 1 1 calc R U . . .
C15 C 0.5311(2) 1.1973(7) 0.39747(18) 0.1014(15) Uani 1 1 d . . . . .
H15 H 0.519184 1.315387 0.379965 0.122 Uiso 1 1 calc R U . . .
C16 C 0.60222(18) 1.1203(5) 0.40274(13) 0.0692(9) Uani 1 1 d . . . . .
H16 H 0.637195 1.186195 0.388270 0.083 Uiso 1 1 calc R U . . .
C17 C 0.66459(12) 0.6598(4) 0.36747(8) 0.0381(5) Uani 1 1 d . . . . .
H17 H 0.617118 0.705989 0.367851 0.046 Uiso 1 1 calc R U . . .
C18 C 0.71940(11) 0.7300(3) 0.40133(7) 0.0290(4) Uani 1 1 d . . . . .
C19 C 0.79310(11) 0.6552(3) 0.39931(7) 0.0270(4) Uani 1 1 d . . . . .
C20 C 0.85367(12) 0.7169(4) 0.43342(8) 0.0325(5) Uani 1 1 d . . . . .
C21 C 0.92330(13) 0.6485(4) 0.42958(9) 0.0421(6) Uani 1 1 d . . . . .
H21 H 0.962614 0.688210 0.451939 0.050 Uiso 1 1 calc R U . . .
Si2 Si 0.90311(3) 0.28401(11) 0.31300(2) 0.03503(16) Uani 1 1 d . . . . .
C31 C 0.95023(19) 0.0488(5) 0.33887(11) 0.0625(8) Uani 1 1 d . . . . .
H31A H 0.918930 -0.022095 0.357012 0.094 Uiso 1 1 calc R U . . .
H31B H 0.994929 0.086269 0.358695 0.094 Uiso 1 1 calc R U . . .
H31C H 0.961108 -0.038782 0.314230 0.094 Uiso 1 1 calc R U . . .
C32 C 0.96366(16) 0.4214(5) 0.27755(11) 0.0582(8) Uani 1 1 d . . . . .
H32A H 0.971684 0.337054 0.251656 0.087 Uiso 1 1 calc R U . . .
H32B H 1.009736 0.450744 0.296759 0.087 Uiso 1 1 calc R U . . .
H32C H 0.940738 0.547108 0.265965 0.087 Uiso 1 1 calc R U . . .
C33 C 0.81289(13) 0.2209(3) 0.27825(8) 0.0334(5) Uani 1 1 d . . . . .
C34 C 0.81344(13) 0.0726(4) 0.23903(8) 0.0359(5) Uani 1 1 d . . . . .
C35 C 0.83114(18) 0.1343(4) 0.19614(9) 0.0523(7) Uani 1 1 d . . . . .
H35 H 0.840504 0.271718 0.191203 0.063 Uiso 1 1 calc R U . . .
C36 C 0.83504(19) -0.0066(5) 0.16051(10) 0.0630(9) Uani 1 1 d . . . . .
H36 H 0.846456 0.037140 0.131929 0.076 Uiso 1 1 calc R U . . .
C37 C 0.82203(18) -0.2097(5) 0.16760(11) 0.0620(8) Uani 1 1 d . . . . .
H37 H 0.824414 -0.304174 0.143837 0.074 Uiso 1 1 calc R U . . .
C38 C 0.8057(2) -0.2724(5) 0.20945(13) 0.0707(10) Uani 1 1 d . . . . .
H38 H 0.796918 -0.410344 0.214210 0.085 Uiso 1 1 calc R U . . .
C39 C 0.80180(19) -0.1343(4) 0.24504(11) 0.0595(8) Uani 1 1 d . . . . .
H39 H 0.791175 -0.180973 0.273584 0.071 Uiso 1 1 calc R U . . .
C40 C 0.74996(12) 0.3004(3) 0.28927(7) 0.0303(5) Uani 1 1 d . . . . .
C41 C 0.67845(13) 0.2354(4) 0.26066(8) 0.0402(6) Uani 1 1 d . . . . .
C42 C 0.64750(18) 0.3422(7) 0.22164(11) 0.0810(12) Uani 1 1 d . . . . .
H42 H 0.669412 0.462049 0.213385 0.097 Uiso 1 1 calc R U . . .
C43 C 0.5835(2) 0.2722(12) 0.19435(15) 0.122(2) Uani 1 1 d . . . . .
H43 H 0.563430 0.343766 0.167571 0.146 Uiso 1 1 calc R U . . .
C44 C 0.5504(2) 0.1013(12) 0.2065(2) 0.128(3) Uani 1 1 d . . . . .
H44 H 0.507310 0.056386 0.188390 0.153 Uiso 1 1 calc R U . . .
C45 C 0.5795(3) -0.0046(8) 0.2448(3) 0.119(2) Uani 1 1 d . . . . .
H45 H 0.556444 -0.122534 0.253081 0.143 Uiso 1 1 calc R U . . .
C46 C 0.64391(19) 0.0611(5) 0.27219(15) 0.0760(10) Uani 1 1 d . . . . .
H46 H 0.663779 -0.013607 0.298530 0.091 Uiso 1 1 calc R U . . .
C47 C 0.67657(12) 0.5224(4) 0.33243(8) 0.0370(5) Uani 1 1 d . . . . .
H47 H 0.636566 0.479920 0.310944 0.044 Uiso 1 1 calc R U . . .
C48 C 0.74472(12) 0.4468(3) 0.32816(7) 0.0291(4) Uani 1 1 d . . . . .
C49 C 0.80588(11) 0.5183(3) 0.36232(7) 0.0267(4) Uani 1 1 d . . . . .
C50 C 0.87922(12) 0.4541(4) 0.35988(8) 0.0326(5) Uani 1 1 d . . . . .
C51 C 0.93580(13) 0.5216(4) 0.39305(9) 0.0427(6) Uani 1 1 d . . . . .
H51 H 0.983448 0.481570 0.391001 0.051 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 C20 1.851(2) . ?
Si1 C3 1.853(2) . ?
Si1 C1 1.859(3) . ?
Si1 C2 1.869(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C10 1.353(3) . ?
C3 C4 1.495(3) . ?
C4 C5 1.387(4) . ?
C4 C9 1.389(4) . ?
C5 C6 1.390(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.357(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.368(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C18 1.491(3) . ?
C10 C11 1.506(3) . ?
C11 C16 1.368(4) . ?
C11 C12 1.382(4) . ?
C12 C13 1.390(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.347(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.353(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.372(3) . ?
C17 C47 1.398(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.458(3) . ?
C19 C20 1.428(3) . ?
C19 C49 1.443(3) . ?
C20 C21 1.384(3) . ?
C21 C51 1.391(3) . ?
C21 H21 0.9300 . ?
Si2 C33 1.853(2) . ?
Si2 C50 1.860(2) . ?
Si2 C31 1.864(3) . ?
Si2 C32 1.864(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C40 1.358(3) . ?
C33 C34 1.493(3) . ?
C34 C39 1.384(4) . ?
C34 C35 1.392(3) . ?
C35 C36 1.392(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.370(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.357(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.379(4) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C48 1.491(3) . ?
C40 C41 1.506(3) . ?
C41 C42 1.372(4) . ?
C41 C46 1.372(4) . ?
C42 C43 1.392(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.346(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.344(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.389(6) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.377(3) . ?
C47 H47 0.9300 . ?
C48 C49 1.456(3) . ?
C49 C50 1.432(3) . ?
C50 C51 1.375(3) . ?
C51 H51 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
C20 Si1 C3 103.99(10) . . ?
C20 Si1 C1 109.13(14) . . ?
C3 Si1 C1 114.29(13) . . ?
C20 Si1 C2 111.18(13) . . ?
C3 Si1 C2 108.40(14) . . ?
C1 Si1 C2 109.75(18) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C10 C3 C4 123.2(2) . . ?
C10 C3 Si1 120.59(17) . . ?
C4 C3 Si1 115.88(17) . . ?
C5 C4 C9 117.4(2) . . ?
C5 C4 C3 120.4(2) . . ?
C9 C4 C3 122.0(2) . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 119.4(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C9 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C8 120.8(3) . . ?
C4 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C3 C10 C18 125.9(2) . . ?
C3 C10 C11 118.3(2) . . ?
C18 C10 C11 115.88(19) . . ?
C16 C11 C12 117.8(3) . . ?
C16 C11 C10 120.2(2) . . ?
C12 C11 C10 121.9(2) . . ?
C11 C12 C13 120.9(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.5(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 120.6(4) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C47 123.2(2) . . ?
C18 C17 H17 118.4 . . ?
C47 C17 H17 118.4 . . ?
C17 C18 C19 116.7(2) . . ?
C17 C18 C10 117.90(19) . . ?
C19 C18 C10 125.4(2) . . ?
C20 C19 C49 118.99(19) . . ?
C20 C19 C18 120.89(19) . . ?
C49 C19 C18 120.12(19) . . ?
C21 C20 C19 119.4(2) . . ?
C21 C20 Si1 117.68(18) . . ?
C19 C20 Si1 122.90(16) . . ?
C20 C21 C51 121.5(2) . . ?
C20 C21 H21 119.3 . . ?
C51 C21 H21 119.3 . . ?
C33 Si2 C50 103.35(10) . . ?
C33 Si2 C31 110.97(14) . . ?
C50 Si2 C31 110.48(13) . . ?
C33 Si2 C32 112.12(13) . . ?
C50 Si2 C32 110.26(13) . . ?
C31 Si2 C32 109.53(15) . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C40 C33 C34 122.4(2) . . ?
C40 C33 Si2 121.28(17) . . ?
C34 C33 Si2 116.26(16) . . ?
C39 C34 C35 117.2(2) . . ?
C39 C34 C33 121.2(2) . . ?
C35 C34 C33 121.3(2) . . ?
C36 C35 C34 121.0(3) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 119.7(3) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 120.9(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C34 121.2(3) . . ?
C38 C39 H39 119.4 . . ?
C34 C39 H39 119.4 . . ?
C33 C40 C48 125.7(2) . . ?
C33 C40 C41 118.3(2) . . ?
C48 C40 C41 116.03(19) . . ?
C42 C41 C46 118.2(3) . . ?
C42 C41 C40 121.6(3) . . ?
C46 C41 C40 120.2(3) . . ?
C41 C42 C43 120.4(4) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 120.3(5) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.3(5) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 120.5(4) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C17 123.2(2) . . ?
C48 C47 H47 118.4 . . ?
C17 C47 H47 118.4 . . ?
C47 C48 C49 116.6(2) . . ?
C47 C48 C40 117.9(2) . . ?
C49 C48 C40 125.53(19) . . ?
C50 C49 C19 119.08(19) . . ?
C50 C49 C48 120.84(19) . . ?
C19 C49 C48 120.08(18) . . ?
C51 C50 C49 119.6(2) . . ?
C51 C50 Si2 117.24(17) . . ?
C49 C50 Si2 123.18(17) . . ?
C50 C51 C21 121.4(2) . . ?
C50 C51 H51 119.3 . . ?
C21 C51 H51 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 Si1 C3 C10 -2.9(2) . . . . ?
C1 Si1 C3 C10 -121.8(2) . . . . ?
C2 Si1 C3 C10 115.4(2) . . . . ?
C20 Si1 C3 C4 -176.69(18) . . . . ?
C1 Si1 C3 C4 64.4(2) . . . . ?
C2 Si1 C3 C4 -58.3(2) . . . . ?
C10 C3 C4 C5 113.6(3) . . . . ?
Si1 C3 C4 C5 -72.9(3) . . . . ?
C10 C3 C4 C9 -70.9(3) . . . . ?
Si1 C3 C4 C9 102.7(3) . . . . ?
C9 C4 C5 C6 0.7(4) . . . . ?
C3 C4 C5 C6 176.5(3) . . . . ?
C4 C5 C6 C7 -0.3(5) . . . . ?
C5 C6 C7 C8 -0.2(6) . . . . ?
C6 C7 C8 C9 0.2(6) . . . . ?
C5 C4 C9 C8 -0.7(4) . . . . ?
C3 C4 C9 C8 -176.4(3) . . . . ?
C7 C8 C9 C4 0.3(5) . . . . ?
C4 C3 C10 C18 -179.7(2) . . . . ?
Si1 C3 C10 C18 7.0(3) . . . . ?
C4 C3 C10 C11 0.6(3) . . . . ?
Si1 C3 C10 C11 -172.67(17) . . . . ?
C3 C10 C11 C16 91.0(3) . . . . ?
C18 C10 C11 C16 -88.8(3) . . . . ?
C3 C10 C11 C12 -86.4(3) . . . . ?
C18 C10 C11 C12 93.9(3) . . . . ?
C16 C11 C12 C13 -0.8(5) . . . . ?
C10 C11 C12 C13 176.6(3) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C12 C13 C14 C15 0.6(7) . . . . ?
C13 C14 C15 C16 0.1(7) . . . . ?
C12 C11 C16 C15 1.4(5) . . . . ?
C10 C11 C16 C15 -176.0(3) . . . . ?
C14 C15 C16 C11 -1.1(7) . . . . ?
C47 C17 C18 C19 0.4(4) . . . . ?
C47 C17 C18 C10 -179.3(2) . . . . ?
C3 C10 C18 C17 173.3(2) . . . . ?
C11 C10 C18 C17 -7.0(3) . . . . ?
C3 C10 C18 C19 -6.4(4) . . . . ?
C11 C10 C18 C19 173.4(2) . . . . ?
C17 C18 C19 C20 -179.1(2) . . . . ?
C10 C18 C19 C20 0.6(3) . . . . ?
C17 C18 C19 C49 1.5(3) . . . . ?
C10 C18 C19 C49 -178.84(19) . . . . ?
C49 C19 C20 C21 1.6(3) . . . . ?
C18 C19 C20 C21 -177.9(2) . . . . ?
C49 C19 C20 Si1 -177.45(16) . . . . ?
C18 C19 C20 Si1 3.1(3) . . . . ?
C3 Si1 C20 C21 179.0(2) . . . . ?
C1 Si1 C20 C21 -58.7(2) . . . . ?
C2 Si1 C20 C21 62.5(2) . . . . ?
C3 Si1 C20 C19 -2.0(2) . . . . ?
C1 Si1 C20 C19 120.4(2) . . . . ?
C2 Si1 C20 C19 -118.4(2) . . . . ?
C19 C20 C21 C51 0.4(4) . . . . ?
Si1 C20 C21 C51 179.5(2) . . . . ?
C50 Si2 C33 C40 1.6(2) . . . . ?
C31 Si2 C33 C40 120.0(2) . . . . ?
C32 Si2 C33 C40 -117.2(2) . . . . ?
C50 Si2 C33 C34 -176.12(17) . . . . ?
C31 Si2 C33 C34 -57.7(2) . . . . ?
C32 Si2 C33 C34 65.2(2) . . . . ?
C40 C33 C34 C39 -82.8(3) . . . . ?
Si2 C33 C34 C39 94.8(3) . . . . ?
C40 C33 C34 C35 102.1(3) . . . . ?
Si2 C33 C34 C35 -80.2(3) . . . . ?
C39 C34 C35 C36 1.6(4) . . . . ?
C33 C34 C35 C36 176.8(3) . . . . ?
C34 C35 C36 C37 -0.6(5) . . . . ?
C35 C36 C37 C38 -0.2(5) . . . . ?
C36 C37 C38 C39 0.1(6) . . . . ?
C37 C38 C39 C34 0.9(6) . . . . ?
C35 C34 C39 C38 -1.7(5) . . . . ?
C33 C34 C39 C38 -177.0(3) . . . . ?
C34 C33 C40 C48 179.2(2) . . . . ?
Si2 C33 C40 C48 1.6(3) . . . . ?
C34 C33 C40 C41 0.0(3) . . . . ?
Si2 C33 C40 C41 -177.50(17) . . . . ?
C33 C40 C41 C42 -91.1(3) . . . . ?
C48 C40 C41 C42 89.7(3) . . . . ?
C33 C40 C41 C46 86.3(3) . . . . ?
C48 C40 C41 C46 -93.0(3) . . . . ?
C46 C41 C42 C43 -1.1(5) . . . . ?
C40 C41 C42 C43 176.4(3) . . . . ?
C41 C42 C43 C44 1.4(7) . . . . ?
C42 C43 C44 C45 -0.9(8) . . . . ?
C43 C44 C45 C46 0.0(8) . . . . ?
C42 C41 C46 C45 0.2(5) . . . . ?
C40 C41 C46 C45 -177.3(3) . . . . ?
C44 C45 C46 C41 0.4(7) . . . . ?
C18 C17 C47 C48 -1.0(4) . . . . ?
C17 C47 C48 C49 -0.4(3) . . . . ?
C17 C47 C48 C40 179.8(2) . . . . ?
C33 C40 C48 C47 175.8(2) . . . . ?
C41 C40 C48 C47 -5.0(3) . . . . ?
C33 C40 C48 C49 -4.0(3) . . . . ?
C41 C40 C48 C49 175.2(2) . . . . ?
C20 C19 C49 C50 -2.2(3) . . . . ?
C18 C19 C49 C50 177.26(19) . . . . ?
C20 C19 C49 C48 177.66(19) . . . . ?
C18 C19 C49 C48 -2.9(3) . . . . ?
C47 C48 C49 C50 -177.9(2) . . . . ?
C40 C48 C49 C50 2.0(3) . . . . ?
C47 C48 C49 C19 2.3(3) . . . . ?
C40 C48 C49 C19 -177.90(19) . . . . ?
C19 C49 C50 C51 0.8(3) . . . . ?
C48 C49 C50 C51 -179.0(2) . . . . ?
C19 C49 C50 Si2 -178.25(15) . . . . ?
C48 C49 C50 Si2 1.9(3) . . . . ?
C33 Si2 C50 C51 177.58(19) . . . . ?
C31 Si2 C50 C51 58.8(2) . . . . ?
C32 Si2 C50 C51 -62.4(2) . . . . ?
C33 Si2 C50 C49 -3.3(2) . . . . ?
C31 Si2 C50 C49 -122.1(2) . . . . ?
C32 Si2 C50 C49 116.7(2) . . . . ?
C49 C50 C51 C21 1.2(4) . . . . ?
Si2 C50 C51 C21 -179.7(2) . . . . ?
C20 C21 C51 C50 -1.8(4) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR GT32                                                   #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_GT26
_database_code_depnum_ccdc_archive 'CCDC 2001027'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques de Rennes (ISCR)
France
;
_audit_update_record             
;
2020-05-04 deposited with the CCDC.	2021-11-23 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 04 juin 2019                                             #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C52 H50 O4 Si2'
_chemical_formula_sum            'C52 H50 O4 Si2'
_chemical_formula_weight         795.10
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
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                   11.9542(16)
_cell_length_b                   9.7509(12)
_cell_length_c                   18.570(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.220(4)
_cell_angle_gamma                90
_cell_volume                     2078.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9302
_cell_measurement_theta_min      2.3806
_cell_measurement_theta_max      27.5395
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             844
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_T_max  0.962

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0607
_diffrn_reflns_av_uneti/neti     0.0544
_diffrn_reflns_number            17466
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.284
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             4740
_reflns_number_gt                3969
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0911P)²+1.2620P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4740
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1608
_refine_ls_wR_factor_gt          0.1485
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.086

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.90260(18) 0.2892(2) 0.45855(12) 0.0320(5) Uani 1 1 d . . . . .
H1A H 0.925612 0.277369 0.513129 0.048 Uiso 1 1 calc R U . . .
H1B H 0.894899 0.387234 0.446464 0.048 Uiso 1 1 calc R U . . .
H1C H 0.962072 0.248918 0.437857 0.048 Uiso 1 1 calc R U . . .
C2 C 0.7820(2) 0.0125(2) 0.43265(13) 0.0344(5) Uani 1 1 d . . . . .
H2A H 0.838595 -0.020342 0.407264 0.052 Uiso 1 1 calc R U . . .
H2B H 0.707693 -0.035155 0.412352 0.052 Uiso 1 1 calc R U . . .
H2C H 0.811347 -0.005892 0.486540 0.052 Uiso 1 1 calc R U . . .
C3 C 0.65441(15) 0.26250(18) 0.46888(9) 0.0183(3) Uani 1 1 d . . . . .
C4 C 0.61740(16) 0.16803(18) 0.51443(10) 0.0217(4) Uani 1 1 d . . . . .
H4 H 0.648450 0.077736 0.518950 0.026 Uiso 1 1 calc R U . . .
C5 C 0.53734(16) 0.20131(17) 0.55306(10) 0.0202(4) Uani 1 1 d . . . . .
H5 H 0.515000 0.133996 0.583351 0.024 Uiso 1 1 calc R U . . .
C6 C 0.48904(15) 0.33268(17) 0.54800(9) 0.0173(3) Uani 1 1 d . . . . .
C7 C 0.52461(14) 0.43268(16) 0.50302(9) 0.0155(3) Uani 1 1 d . . . . .
C8 C 0.60831(14) 0.39743(17) 0.46415(9) 0.0166(3) Uani 1 1 d . . . . .
C9 C 0.40457(16) 0.36958(18) 0.58584(10) 0.0198(4) Uani 1 1 d . . . . .
H9 H 0.380170 0.302974 0.615608 0.024 Uiso 1 1 calc R U . . .
C10 C 0.35847(15) 0.49724(18) 0.58029(9) 0.0192(4) Uani 1 1 d . . . . .
H10 H 0.302652 0.517986 0.606421 0.023 Uiso 1 1 calc R U . . .
C11 C 0.70939(16) 0.23979(18) 0.31234(10) 0.0197(4) Uani 1 1 d . . . . .
C12 C 0.80196(16) 0.25529(18) 0.27292(10) 0.0195(4) Uani 1 1 d . . . . .
C13 C 0.89682(18) 0.1663(2) 0.28446(11) 0.0259(4) Uani 1 1 d . . . . .
H13 H 0.904886 0.094994 0.320418 0.031 Uiso 1 1 calc R U . . .
C14 C 0.97983(18) 0.1781(2) 0.24534(11) 0.0266(4) Uani 1 1 d . . . . .
H14 H 1.043910 0.116524 0.255155 0.032 Uiso 1 1 calc R U . . .
C15 C 0.96863(17) 0.28069(19) 0.19165(10) 0.0218(4) Uani 1 1 d . . . . .
C16 C 0.87703(17) 0.37316(19) 0.18030(10) 0.0240(4) Uani 1 1 d . . . . .
H16 H 0.869826 0.444766 0.144599 0.029 Uiso 1 1 calc R U . . .
C17 C 0.79625(16) 0.36164(19) 0.22066(10) 0.0229(4) Uani 1 1 d . . . . .
H17 H 0.735243 0.427186 0.212945 0.027 Uiso 1 1 calc R U . . .
O18 O 1.04448(13) 0.29970(15) 0.14905(8) 0.0294(3) Uani 1 1 d . . . . .
C19 C 1.12901(19) 0.1950(2) 0.15171(13) 0.0324(5) Uani 1 1 d . . . . .
H19A H 1.184779 0.193141 0.201685 0.049 Uiso 1 1 calc R U . . .
H19B H 1.170378 0.213949 0.114076 0.049 Uiso 1 1 calc R U . . .
H19C H 1.089875 0.105871 0.141195 0.049 Uiso 1 1 calc R U . . .
C20 C 0.59845(16) 0.26410(19) 0.27166(10) 0.0217(4) Uani 1 1 d . . . . .
H20 H 0.587744 0.283080 0.220000 0.026 Uiso 1 1 calc R U . . .
C21 C 0.49190(16) 0.26511(19) 0.29669(10) 0.0203(4) Uani 1 1 d . . . . .
C22 C 0.41898(16) 0.3798(2) 0.28190(10) 0.0244(4) Uani 1 1 d . . . . .
H22 H 0.434333 0.450392 0.250699 0.029 Uiso 1 1 calc R U . . .
C23 C 0.32487(17) 0.3939(2) 0.31128(11) 0.0258(4) Uani 1 1 d . . . . .
H23 H 0.277611 0.473865 0.301073 0.031 Uiso 1 1 calc R U . . .
C24 C 0.30041(16) 0.2897(2) 0.35592(10) 0.0236(4) Uani 1 1 d . . . . .
C25 C 0.36661(17) 0.1701(2) 0.36652(11) 0.0248(4) Uani 1 1 d . . . . .
H25 H 0.346913 0.095966 0.393886 0.030 Uiso 1 1 calc R U . . .
C26 C 0.46054(17) 0.15845(19) 0.33756(10) 0.0229(4) Uani 1 1 d . . . . .
H26 H 0.504943 0.076236 0.345529 0.027 Uiso 1 1 calc R U . . .
O27 O 0.21467(13) 0.29481(16) 0.39140(9) 0.0345(4) Uani 1 1 d . . . . .
C28 C 0.1525(2) 0.4206(3) 0.38718(15) 0.0418(6) Uani 1 1 d . . . . .
H28A H 0.207898 0.496800 0.400295 0.063 Uiso 1 1 calc R U . . .
H28B H 0.104698 0.417965 0.422286 0.063 Uiso 1 1 calc R U . . .
H28C H 0.102141 0.433423 0.336045 0.063 Uiso 1 1 calc R U . . .
Si1 Si 0.75986(4) 0.20181(5) 0.41697(3) 0.01967(16) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si1 1.870(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 Si1 1.876(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.403(2) . ?
C3 C8 1.420(2) . ?
C3 Si1 1.8834(18) . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.424(2) . ?
C6 C9 1.428(2) . ?
C7 C8 1.430(2) . ?
C7 C7 1.430(3) 3_666 ?
C8 C10 1.441(2) 3_666 ?
C9 C10 1.354(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C20 1.351(3) . ?
C11 C12 1.495(2) . ?
C11 Si1 1.9029(18) . ?
C12 C13 1.396(3) . ?
C12 C17 1.409(2) . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(3) . ?
C14 H14 0.9500 . ?
C15 O18 1.372(2) . ?
C15 C16 1.388(3) . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
O18 C19 1.428(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.473(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(3) . ?
C21 C26 1.399(2) . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(3) . ?
C23 H23 0.9500 . ?
C24 O27 1.365(2) . ?
C24 C25 1.393(3) . ?
C25 C26 1.378(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O27 C28 1.425(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 117.61(16) . . ?
C4 C3 Si1 118.10(13) . . ?
C8 C3 Si1 124.28(13) . . ?
C5 C4 C3 122.55(16) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 C6 120.80(16) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C7 118.80(16) . . ?
C5 C6 C9 122.24(15) . . ?
C7 C6 C9 118.96(15) . . ?
C6 C7 C8 119.82(15) . . ?
C6 C7 C7 119.40(19) . 3_666 ?
C8 C7 C7 120.78(18) . 3_666 ?
C3 C8 C7 120.40(15) . . ?
C3 C8 C10 122.11(15) . 3_666 ?
C7 C8 C10 117.48(15) . 3_666 ?
C10 C9 C6 121.54(16) . . ?
C10 C9 H9 119.2 . . ?
C6 C9 H9 119.2 . . ?
C9 C10 C8 121.84(16) . 3_666 ?
C9 C10 H10 119.1 . . ?
C8 C10 H10 119.1 3_666 . ?
C20 C11 C12 116.97(15) . . ?
C20 C11 Si1 125.92(14) . . ?
C12 C11 Si1 116.91(13) . . ?
C13 C12 C17 116.38(17) . . ?
C13 C12 C11 122.85(16) . . ?
C17 C12 C11 120.77(16) . . ?
C14 C13 C12 122.45(17) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C15 119.63(18) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
O18 C15 C16 116.42(16) . . ?
O18 C15 C14 124.26(17) . . ?
C16 C15 C14 119.30(17) . . ?
C17 C16 C15 120.37(17) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C12 121.77(17) . . ?
C16 C17 H17 119.1 . . ?
C12 C17 H17 119.1 . . ?
C15 O18 C19 117.30(16) . . ?
O18 C19 H19A 109.5 . . ?
O18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C20 C21 128.68(16) . . ?
C11 C20 H20 115.7 . . ?
C21 C20 H20 115.7 . . ?
C22 C21 C26 117.04(17) . . ?
C22 C21 C20 119.36(16) . . ?
C26 C21 C20 123.55(17) . . ?
C23 C22 C21 122.15(17) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C24 119.30(18) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
O27 C24 C25 115.83(17) . . ?
O27 C24 C23 124.83(18) . . ?
C25 C24 C23 119.33(18) . . ?
C26 C25 C24 120.42(17) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 121.44(17) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
C24 O27 C28 117.07(17) . . ?
O27 C28 H28A 109.5 . . ?
O27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1 Si1 C2 108.14(11) . . ?
C1 Si1 C3 108.02(9) . . ?
C2 Si1 C3 108.38(9) . . ?
C1 Si1 C11 108.99(9) . . ?
C2 Si1 C11 109.92(9) . . ?
C3 Si1 C11 113.25(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
C8 C3 C4 C5 1.1(3) . . . . ?
Si1 C3 C4 C5 -177.97(14) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C7 -0.7(3) . . . . ?
C4 C5 C6 C9 178.70(16) . . . . ?
C5 C6 C7 C8 0.0(2) . . . . ?
C9 C6 C7 C8 -179.46(15) . . . . ?
C5 C6 C7 C7 179.64(18) . . . 3_666 ?
C9 C6 C7 C7 0.2(3) . . . 3_666 ?
C4 C3 C8 C7 -1.8(2) . . . . ?
Si1 C3 C8 C7 177.20(12) . . . . ?
C4 C3 C8 C10 179.26(16) . . . 3_666 ?
Si1 C3 C8 C10 -1.7(2) . . . 3_666 ?
C6 C7 C8 C3 1.3(2) . . . . ?
C7 C7 C8 C3 -178.34(18) 3_666 . . . ?
C6 C7 C8 C10 -179.74(15) . . . 3_666 ?
C7 C7 C8 C10 0.6(3) 3_666 . . 3_666 ?
C5 C6 C9 C10 -179.90(17) . . . . ?
C7 C6 C9 C10 -0.5(3) . . . . ?
C6 C9 C10 C8 0.2(3) . . . 3_666 ?
C20 C11 C12 C13 -140.42(19) . . . . ?
Si1 C11 C12 C13 44.4(2) . . . . ?
C20 C11 C12 C17 38.7(2) . . . . ?
Si1 C11 C12 C17 -136.47(15) . . . . ?
C17 C12 C13 C14 -1.9(3) . . . . ?
C11 C12 C13 C14 177.30(18) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C13 C14 C15 O18 -178.81(17) . . . . ?
C13 C14 C15 C16 2.6(3) . . . . ?
O18 C15 C16 C17 179.86(16) . . . . ?
C14 C15 C16 C17 -1.5(3) . . . . ?
C15 C16 C17 C12 -1.5(3) . . . . ?
C13 C12 C17 C16 3.1(3) . . . . ?
C11 C12 C17 C16 -176.12(16) . . . . ?
C16 C15 O18 C19 -171.12(17) . . . . ?
C14 C15 O18 C19 10.3(3) . . . . ?
C12 C11 C20 C21 -175.82(17) . . . . ?
Si1 C11 C20 C21 -1.1(3) . . . . ?
C11 C20 C21 C22 126.5(2) . . . . ?
C11 C20 C21 C26 -51.0(3) . . . . ?
C26 C21 C22 C23 5.3(3) . . . . ?
C20 C21 C22 C23 -172.43(17) . . . . ?
C21 C22 C23 C24 -1.2(3) . . . . ?
C22 C23 C24 O27 176.14(17) . . . . ?
C22 C23 C24 C25 -3.8(3) . . . . ?
O27 C24 C25 C26 -175.39(17) . . . . ?
C23 C24 C25 C26 4.5(3) . . . . ?
C24 C25 C26 C21 -0.3(3) . . . . ?
C22 C21 C26 C25 -4.5(3) . . . . ?
C20 C21 C26 C25 173.09(17) . . . . ?
C25 C24 O27 C28 174.48(18) . . . . ?
C23 C24 O27 C28 -5.4(3) . . . . ?
C4 C3 Si1 C1 -111.66(15) . . . . ?
C8 C3 Si1 C1 69.32(17) . . . . ?
C4 C3 Si1 C2 5.29(18) . . . . ?
C8 C3 Si1 C2 -173.73(15) . . . . ?
C4 C3 Si1 C11 127.54(14) . . . . ?
C8 C3 Si1 C11 -51.48(17) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR GT26                                                   #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_DT462
_database_code_depnum_ccdc_archive 'CCDC 1982457'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes (ISCR)
France
;
_audit_update_record             
;
2020-02-06 deposited with the CCDC.	2021-11-23 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 16 septembre 2019                                        #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C50 H42 Cl4 Si2'
_chemical_formula_sum            'C50 H42 Cl4 Si2'
_chemical_formula_weight         840.81
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
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'


_diffrn_orient_matrix_UB_11      0.0396778
_diffrn_orient_matrix_UB_21      0.0403300
_diffrn_orient_matrix_UB_31      -0.0427434
_diffrn_orient_matrix_UB_12      0.0005490
_diffrn_orient_matrix_UB_22      -0.0825817
_diffrn_orient_matrix_UB_32      -0.0774092
_diffrn_orient_matrix_UB_13      -0.0438999
_diffrn_orient_matrix_UB_23      0.0254417
_diffrn_orient_matrix_UB_33      -0.0274530

_cell_length_a                   14.192(2)
_cell_length_b                   8.8346(14)
_cell_length_c                   17.444(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.424(6)
_cell_angle_gamma                90
_cell_volume                     2173.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9636
_cell_measurement_theta_min      2.5876
_cell_measurement_theta_max      27.4787
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             876
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_T_max  0.930

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0629
_diffrn_reflns_av_uneti/neti     0.0604
_diffrn_reflns_number            18903
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.350
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             4985
_reflns_number_gt                4158
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1573P)²+1.7386P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4985
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0828
_refine_ls_wR_factor_ref         0.2318
_refine_ls_wR_factor_gt          0.2151
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.235
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.148

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Cl Cl 0.1484 0.1585 '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'

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 0.65702(5) 0.33820(8) 0.34297(4) 0.0195(2) Uani 1 1 d . . . . .
C1 C 0.7607(2) 0.2786(4) 0.29340(17) 0.0343(6) Uani 1 1 d . . . . .
H1A H 0.799667 0.207195 0.326245 0.051 Uiso 1 1 calc R U . . .
H1B H 0.798770 0.367610 0.283555 0.051 Uiso 1 1 calc R U . . .
H1C H 0.738275 0.229564 0.244338 0.051 Uiso 1 1 calc R U . . .
C2 C 0.5777(2) 0.4677(3) 0.28043(16) 0.0296(6) Uani 1 1 d . . . . .
H2A H 0.550528 0.412962 0.234316 0.044 Uiso 1 1 calc R U . . .
H2B H 0.614499 0.554264 0.265047 0.044 Uiso 1 1 calc R U . . .
H2C H 0.526577 0.503803 0.309109 0.044 Uiso 1 1 calc R U . . .
C3 C 0.59108(17) 0.1686(3) 0.37047(13) 0.0181(5) Uani 1 1 d . . . . .
C4 C 0.56111(18) 0.0618(3) 0.31290(13) 0.0223(5) Uani 1 1 d . . . . .
H4 H 0.576826 0.077750 0.262001 0.027 Uiso 1 1 calc R U . . .
C5 C 0.51359(15) 0.0155(3) 0.46244(12) 0.0161(5) Uani 1 1 d . . . . .
C6 C 0.48388(16) -0.0890(3) 0.40256(12) 0.0175(5) Uani 1 1 d . . . . .
C7 C 0.50975(18) -0.0652(3) 0.32791(13) 0.0222(5) Uani 1 1 d . . . . .
H7 H 0.491905 -0.136280 0.288059 0.027 Uiso 1 1 calc R U . . .
C8 C 0.42833(17) -0.2171(3) 0.41855(12) 0.0191(5) Uani 1 1 d . . . . .
H8 H 0.409517 -0.284851 0.377371 0.023 Uiso 1 1 calc R U . . .
C9 C 0.40014(15) -0.2492(3) 0.48983(13) 0.0163(5) Uani 1 1 d . . . . .
C10 C 0.56845(15) 0.1452(2) 0.44674(12) 0.0156(4) Uani 1 1 d . . . . .
C11 C 0.33863(16) -0.3848(3) 0.49704(13) 0.0179(5) Uani 1 1 d . . . . .
C12 C 0.31110(17) -0.4699(3) 0.42319(13) 0.0196(5) Uani 1 1 d . . . . .
C13 C 0.2298(2) -0.4322(3) 0.37612(18) 0.0344(7) Uani 1 1 d . . . . .
H13 H 0.189507 -0.354713 0.391550 0.041 Uiso 1 1 calc R U . . .
C14 C 0.2063(3) -0.5067(4) 0.30610(19) 0.0458(9) Uani 1 1 d . . . . .
H14 H 0.150171 -0.479682 0.274200 0.055 Uiso 1 1 calc R U . . .
C15 C 0.2646(3) -0.6200(4) 0.28275(17) 0.0449(9) Uani 1 1 d . . . . .
H15 H 0.249762 -0.668309 0.234239 0.054 Uiso 1 1 calc R U . . .
C16 C 0.3442(2) -0.6618(4) 0.3308(2) 0.0448(9) Uani 1 1 d . . . . .
H16 H 0.383113 -0.742022 0.316290 0.054 Uiso 1 1 calc R U . . .
C17 C 0.36781(19) -0.5868(3) 0.40040(18) 0.0323(6) Uani 1 1 d . . . . .
H17 H 0.423209 -0.615558 0.432789 0.039 Uiso 1 1 calc R U . . .
C18 C 0.69359(16) 0.4321(3) 0.43695(13) 0.0195(5) Uani 1 1 d . . . . .
C19 C 0.75475(18) 0.5690(3) 0.43384(13) 0.0225(5) Uani 1 1 d . . . . .
C20 C 0.8521(2) 0.5541(4) 0.43023(18) 0.0348(7) Uani 1 1 d . . . . .
H20 H 0.880456 0.456585 0.433356 0.042 Uiso 1 1 calc R U . . .
C21 C 0.9081(2) 0.6820(5) 0.4221(2) 0.0460(9) Uani 1 1 d . . . . .
H21 H 0.974300 0.670488 0.419735 0.055 Uiso 1 1 calc R U . . .
C22 C 0.8685(3) 0.8243(4) 0.41734(17) 0.0424(8) Uani 1 1 d . . . . .
H22 H 0.907106 0.910558 0.411700 0.051 Uiso 1 1 calc R U . . .
C23 C 0.7718(3) 0.8412(4) 0.4209(2) 0.0432(8) Uani 1 1 d . . . . .
H23 H 0.743881 0.938997 0.417930 0.052 Uiso 1 1 calc R U . . .
C24 C 0.7161(2) 0.7134(3) 0.42874(18) 0.0339(6) Uani 1 1 d . . . . .
H24 H 0.649929 0.725533 0.430664 0.041 Uiso 1 1 calc R U . . .
Cl1 Cl 0.01934(6) 0.22421(11) 0.37403(5) 0.0512(3) Uani 1 1 d . . . . .
Cl2 Cl 0.12644(9) -0.05172(11) 0.41208(7) 0.0649(3) Uani 1 1 d . . . . .
C25 C 0.1315(3) 0.1388(4) 0.3819(2) 0.0470(8) Uani 1 1 d . . . . .
H25A H 0.175320 0.195840 0.419557 0.056 Uiso 1 1 calc R U . . .
H25B H 0.156791 0.142915 0.331348 0.056 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 C3 1.858(2) . ?
Si1 C18 1.859(2) . ?
Si1 C1 1.865(3) . ?
Si1 C2 1.868(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.409(3) . ?
C3 C10 1.418(3) . ?
C4 C7 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.422(3) . ?
C5 C10 1.429(3) . ?
C5 C5 1.433(4) 3_656 ?
C6 C7 1.408(3) . ?
C6 C8 1.425(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.378(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.469(3) 3_656 ?
C9 C11 1.495(3) . ?
C11 C18 1.352(3) 3_656 ?
C11 C12 1.505(3) . ?
C12 C13 1.380(4) . ?
C12 C17 1.394(4) . ?
C13 C14 1.395(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.493(3) . ?
C19 C24 1.387(4) . ?
C19 C20 1.397(4) . ?
C20 C21 1.397(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
Cl1 C25 1.753(4) . ?
Cl2 C25 1.767(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?

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 C18 103.37(10) . . ?
C3 Si1 C1 109.79(13) . . ?
C18 Si1 C1 112.22(12) . . ?
C3 Si1 C2 110.90(12) . . ?
C18 Si1 C2 109.40(12) . . ?
C1 Si1 C2 110.94(14) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C10 119.3(2) . . ?
C4 C3 Si1 118.49(17) . . ?
C10 C3 Si1 122.24(17) . . ?
C7 C4 C3 122.3(2) . . ?
C7 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C6 C5 C10 120.20(19) . . ?
C6 C5 C5 117.3(3) . 3_656 ?
C10 C5 C5 122.5(3) . 3_656 ?
C7 C6 C5 119.7(2) . . ?
C7 C6 C8 120.5(2) . . ?
C5 C6 C8 119.81(19) . . ?
C4 C7 C6 119.7(2) . . ?
C4 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C6 124.3(2) . . ?
C9 C8 H8 117.9 . . ?
C6 C8 H8 117.9 . . ?
C8 C9 C10 117.2(2) . 3_656 ?
C8 C9 C11 118.2(2) . . ?
C10 C9 C11 124.65(19) 3_656 . ?
C3 C10 C5 118.8(2) . . ?
C3 C10 C9 122.3(2) . 3_656 ?
C5 C10 C9 118.90(19) . 3_656 ?
C18 C11 C9 125.1(2) 3_656 . ?
C18 C11 C12 119.6(2) 3_656 . ?
C9 C11 C12 115.23(19) . . ?
C13 C12 C17 118.7(2) . . ?
C13 C12 C11 120.5(2) . . ?
C17 C12 C11 120.8(2) . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
C11 C18 C19 122.3(2) 3_656 . ?
C11 C18 Si1 121.70(18) 3_656 . ?
C19 C18 Si1 115.82(16) . . ?
C24 C19 C20 118.0(3) . . ?
C24 C19 C18 121.3(2) . . ?
C20 C19 C18 120.5(2) . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 119.5(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C19 C24 C23 121.8(3) . . ?
C19 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
Cl1 C25 Cl2 111.5(2) . . ?
Cl1 C25 H25A 109.3 . . ?
Cl2 C25 H25A 109.3 . . ?
Cl1 C25 H25B 109.3 . . ?
Cl2 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 Si1 C3 C4 -173.55(19) . . . . ?
C1 Si1 C3 C4 -53.6(2) . . . . ?
C2 Si1 C3 C4 69.3(2) . . . . ?
C18 Si1 C3 C10 7.8(2) . . . . ?
C1 Si1 C3 C10 127.7(2) . . . . ?
C2 Si1 C3 C10 -109.4(2) . . . . ?
C10 C3 C4 C7 0.4(4) . . . . ?
Si1 C3 C4 C7 -178.3(2) . . . . ?
C10 C5 C6 C7 0.8(3) . . . . ?
C5 C5 C6 C7 -179.1(2) 3_656 . . . ?
C10 C5 C6 C8 -179.3(2) . . . . ?
C5 C5 C6 C8 0.8(4) 3_656 . . . ?
C3 C4 C7 C6 1.5(4) . . . . ?
C5 C6 C7 C4 -2.1(4) . . . . ?
C8 C6 C7 C4 178.1(2) . . . . ?
C7 C6 C8 C9 179.8(2) . . . . ?
C5 C6 C8 C9 0.0(4) . . . . ?
C6 C8 C9 C10 -1.3(3) . . . 3_656 ?
C6 C8 C9 C11 177.6(2) . . . . ?
C4 C3 C10 C5 -1.6(3) . . . . ?
Si1 C3 C10 C5 177.03(16) . . . . ?
C4 C3 C10 C9 178.0(2) . . . 3_656 ?
Si1 C3 C10 C9 -3.3(3) . . . 3_656 ?
C6 C5 C10 C3 1.0(3) . . . . ?
C5 C5 C10 C3 -179.1(2) 3_656 . . . ?
C6 C5 C10 C9 -178.6(2) . . . 3_656 ?
C5 C5 C10 C9 1.3(4) 3_656 . . 3_656 ?
C8 C9 C11 C18 179.0(2) . . . 3_656 ?
C10 C9 C11 C18 -2.2(4) 3_656 . . 3_656 ?
C8 C9 C11 C12 -2.0(3) . . . . ?
C10 C9 C11 C12 176.8(2) 3_656 . . . ?
C18 C11 C12 C13 89.3(3) 3_656 . . . ?
C9 C11 C12 C13 -89.8(3) . . . . ?
C18 C11 C12 C17 -91.7(3) 3_656 . . . ?
C9 C11 C12 C17 89.3(3) . . . . ?
C17 C12 C13 C14 -1.8(4) . . . . ?
C11 C12 C13 C14 177.3(3) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C13 C14 C15 C16 2.2(5) . . . . ?
C14 C15 C16 C17 -2.6(5) . . . . ?
C15 C16 C17 C12 0.8(5) . . . . ?
C13 C12 C17 C16 1.4(4) . . . . ?
C11 C12 C17 C16 -177.6(3) . . . . ?
C3 Si1 C18 C11 -8.3(2) . . . 3_656 ?
C1 Si1 C18 C11 -126.5(2) . . . 3_656 ?
C2 Si1 C18 C11 109.9(2) . . . 3_656 ?
C3 Si1 C18 C19 175.96(18) . . . . ?
C1 Si1 C18 C19 57.7(2) . . . . ?
C2 Si1 C18 C19 -65.9(2) . . . . ?
C11 C18 C19 C24 -81.4(3) 3_656 . . . ?
Si1 C18 C19 C24 94.3(3) . . . . ?
C11 C18 C19 C20 103.4(3) 3_656 . . . ?
Si1 C18 C19 C20 -80.9(3) . . . . ?
C24 C19 C20 C21 0.3(4) . . . . ?
C18 C19 C20 C21 175.6(3) . . . . ?
C19 C20 C21 C22 -0.1(5) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C20 C19 C24 C23 -0.5(4) . . . . ?
C18 C19 C24 C23 -175.8(3) . . . . ?
C22 C23 C24 C19 0.5(5) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR DT462                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_DT471
_database_code_depnum_ccdc_archive 'CCDC 1982458'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques de Rennes (ISCR)
France
;
_audit_update_record             
;
2020-02-06 deposited with the CCDC.	2021-11-23 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 30 septembre 2019                                        #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C62 H44 Si2'
_chemical_formula_sum            'C62 H44 Si2'
_chemical_formula_weight         845.15
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


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

_cell_length_a                   12.7200(11)
_cell_length_b                   14.7321(13)
_cell_length_c                   15.2928(12)
_cell_angle_alpha                71.598(3)
_cell_angle_beta                 66.440(3)
_cell_angle_gamma                73.259(3)
_cell_volume                     2449.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9815
_cell_measurement_theta_min      2.6818
_cell_measurement_theta_max      27.5140
_cell_measurement_wavelength     0.71073


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0439758
_diffrn_orient_matrix_UB_21      -0.0693296
_diffrn_orient_matrix_UB_31      0.0296492
_diffrn_orient_matrix_UB_12      0.0548607
_diffrn_orient_matrix_UB_22      0.0455069
_diffrn_orient_matrix_UB_32      -0.0148496
_diffrn_orient_matrix_UB_13      -0.0346516
_diffrn_orient_matrix_UB_23      0.0330820
_diffrn_orient_matrix_UB_33      0.0554435


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             888
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_T_max  0.982

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0437
_diffrn_reflns_av_uneti/neti     0.0373
_diffrn_reflns_number            46719
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.092
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             11215
_reflns_number_gt                9181
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0645P)²+1.8161P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11215
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1325
_refine_ls_wR_factor_gt          0.1212
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.062

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'

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 0.16321(4) 0.28361(3) 0.41495(3) 0.01431(10) Uani 1 1 d . . . . .
C1 C 0.10071(14) 0.26927(11) 0.55127(12) 0.0168(3) Uani 1 1 d . . . . .
C2 C 0.15599(16) 0.29474(14) 0.60041(13) 0.0257(4) Uani 1 1 d . . . . .
H2 H 0.226676 0.318818 0.564238 0.031 Uiso 1 1 calc R U . . .
C3 C 0.10943(19) 0.28548(17) 0.70123(15) 0.0353(5) Uani 1 1 d . . . . .
H3 H 0.147854 0.303793 0.733266 0.042 Uiso 1 1 calc R U . . .
C4 C 0.00706(18) 0.24958(16) 0.75508(14) 0.0338(4) Uani 1 1 d . . . . .
H4 H -0.025099 0.243793 0.823934 0.041 Uiso 1 1 calc R U . . .
C5 C -0.04823(17) 0.22222(15) 0.70858(14) 0.0312(4) Uani 1 1 d . . . . .
H5 H -0.117787 0.196595 0.745468 0.037 Uiso 1 1 calc R U . . .
C6 C -0.00179(16) 0.23228(13) 0.60773(13) 0.0243(4) Uani 1 1 d . . . . .
H6 H -0.040619 0.213567 0.576312 0.029 Uiso 1 1 calc R U . . .
C7 C 0.03874(14) 0.31662(11) 0.36761(12) 0.0177(3) Uani 1 1 d . . . . .
C8 C -0.06820(17) 0.37076(15) 0.41273(15) 0.0316(4) Uani 1 1 d . . . . .
H8 H -0.077668 0.393823 0.467341 0.038 Uiso 1 1 calc R U . . .
C9 C -0.16100(19) 0.39168(19) 0.37971(17) 0.0460(6) Uani 1 1 d . . . . .
H9 H -0.233727 0.427536 0.412654 0.055 Uiso 1 1 calc R U . . .
C10 C -0.1488(2) 0.36098(19) 0.29964(17) 0.0441(6) Uani 1 1 d . . . . .
H10 H -0.212714 0.375132 0.277260 0.053 Uiso 1 1 calc R U . . .
C11 C -0.0434(2) 0.30974(17) 0.25234(18) 0.0422(5) Uani 1 1 d . . . . .
H11 H -0.033807 0.289474 0.196060 0.051 Uiso 1 1 calc R U . . .
C12 C 0.04955(18) 0.28724(14) 0.28606(14) 0.0302(4) Uani 1 1 d . . . . .
H12 H 0.121819 0.251096 0.252799 0.036 Uiso 1 1 calc R U . . .
C13 C 0.26646(14) 0.17311(11) 0.37754(11) 0.0164(3) Uani 1 1 d . . . . .
C14 C 0.22330(13) 0.07876(11) 0.41888(12) 0.0170(3) Uani 1 1 d . . . . .
C15 C 0.19472(16) 0.03544(13) 0.51884(13) 0.0248(4) Uani 1 1 d . . . . .
H15 H 0.205856 0.064710 0.560885 0.030 Uiso 1 1 calc R U . . .
C16 C 0.15012(18) -0.05009(13) 0.55743(14) 0.0291(4) Uani 1 1 d . . . . .
H16 H 0.132250 -0.079162 0.625430 0.035 Uiso 1 1 calc R U . . .
C17 C 0.13148(17) -0.09333(12) 0.49814(14) 0.0279(4) Uani 1 1 d . . . . .
H17 H 0.100555 -0.151580 0.525073 0.033 Uiso 1 1 calc R U . . .
C18 C 0.15834(17) -0.05085(13) 0.39908(14) 0.0272(4) Uani 1 1 d . . . . .
H18 H 0.145666 -0.079951 0.357720 0.033 Uiso 1 1 calc R U . . .
C19 C 0.20384(16) 0.03430(12) 0.35984(13) 0.0231(3) Uani 1 1 d . . . . .
H19 H 0.221996 0.062726 0.291700 0.028 Uiso 1 1 calc R U . . .
C20 C 0.37684(14) 0.17930(11) 0.31447(11) 0.0160(3) Uani 1 1 d . . . . .
C21 C 0.46011(14) 0.08625(11) 0.29378(12) 0.0185(3) Uani 1 1 d . . . . .
C22 C 0.50646(17) 0.02575(14) 0.36501(14) 0.0293(4) Uani 1 1 d . . . . .
H22 H 0.487772 0.045144 0.423939 0.035 Uiso 1 1 calc R U . . .
C23 C 0.5799(2) -0.06288(15) 0.35131(18) 0.0415(5) Uani 1 1 d . . . . .
H23 H 0.610215 -0.103771 0.401087 0.050 Uiso 1 1 calc R U . . .
C24 C 0.60882(18) -0.09164(14) 0.26572(19) 0.0399(5) Uani 1 1 d . . . . .
H24 H 0.658429 -0.152429 0.256618 0.048 Uiso 1 1 calc R U . . .
C25 C 0.56528(17) -0.03159(14) 0.19353(16) 0.0327(4) Uani 1 1 d . . . . .
H25 H 0.586057 -0.050882 0.134170 0.039 Uiso 1 1 calc R U . . .
C26 C 0.49110(15) 0.05714(13) 0.20659(14) 0.0239(4) Uani 1 1 d . . . . .
H26 H 0.461543 0.097889 0.156314 0.029 Uiso 1 1 calc R U . . .
C27 C 0.42694(14) 0.27044(11) 0.26781(12) 0.0173(3) Uani 1 1 d . . . . .
C28 C 0.53648(16) 0.26440(13) 0.19798(15) 0.0293(4) Uani 1 1 d . . . . .
H28 H 0.575039 0.203576 0.181018 0.035 Uiso 1 1 calc R U . . .
C29 C 0.59397(15) 0.34413(13) 0.15054(14) 0.0282(4) Uani 1 1 d . . . . .
H29 H 0.667996 0.335867 0.100603 0.034 Uiso 1 1 calc R U . . .
C30 C 0.54721(13) 0.43383(11) 0.17360(12) 0.0169(3) Uani 1 1 d . . . . .
C31 C 0.43268(13) 0.44472(11) 0.24809(11) 0.0134(3) Uani 1 1 d . . . . .
C32 C 0.37062(13) 0.36437(11) 0.29242(11) 0.0134(3) Uani 1 1 d . . . . .
C33 C 0.25490(13) 0.37917(11) 0.36067(11) 0.0146(3) Uani 1 1 d . . . . .
C34 C 0.20540(14) 0.46837(11) 0.38589(12) 0.0177(3) Uani 1 1 d . . . . .
H34 H 0.127966 0.477770 0.430877 0.021 Uiso 1 1 calc R U . . .
C35 C 0.26750(14) 0.54482(11) 0.34625(12) 0.0173(3) Uani 1 1 d . . . . .
H35 H 0.232412 0.604735 0.365944 0.021 Uiso 1 1 calc R U . . .
C36 C 0.37922(13) 0.53423(11) 0.27882(11) 0.0134(3) Uani 1 1 d . . . . .
C41 C 0.47454(14) 0.65962(11) 0.34362(12) 0.0176(3) Uani 1 1 d . . . . .
C42 C 0.56198(17) 0.59895(13) 0.38010(14) 0.0272(4) Uani 1 1 d . . . . .
H42 H 0.616148 0.551139 0.346379 0.033 Uiso 1 1 calc R U . . .
C43 C 0.57120(19) 0.60718(15) 0.46451(16) 0.0342(4) Uani 1 1 d . . . . .
H43 H 0.630566 0.564487 0.488499 0.041 Uiso 1 1 calc R U . . .
C44 C 0.4949(2) 0.67676(16) 0.51362(15) 0.0359(5) Uani 1 1 d . . . . .
H44 H 0.502166 0.682791 0.570917 0.043 Uiso 1 1 calc R U . . .
C45 C 0.4078(2) 0.73789(17) 0.47942(16) 0.0385(5) Uani 1 1 d . . . . .
H45 H 0.354910 0.786210 0.513062 0.046 Uiso 1 1 calc R U . . .
C46 C 0.39744(17) 0.72859(14) 0.39558(14) 0.0285(4) Uani 1 1 d . . . . .
H46 H 0.336347 0.770282 0.373255 0.034 Uiso 1 1 calc R U . . .
C47 C 0.37911(13) 0.74809(11) 0.16959(11) 0.0162(3) Uani 1 1 d . . . . .
C48 C 0.32684(16) 0.73533(13) 0.11043(13) 0.0230(3) Uani 1 1 d . . . . .
H48 H 0.326095 0.671297 0.109659 0.028 Uiso 1 1 calc R U . . .
C49 C 0.27604(17) 0.81451(15) 0.05283(14) 0.0294(4) Uani 1 1 d . . . . .
H49 H 0.240831 0.804389 0.013204 0.035 Uiso 1 1 calc R U . . .
C50 C 0.27665(19) 0.90823(14) 0.05311(15) 0.0345(4) Uani 1 1 d . . . . .
H50 H 0.241230 0.962511 0.014227 0.041 Uiso 1 1 calc R U . . .
Si2 Si 0.45743(4) 0.63792(3) 0.23622(3) 0.01343(10) Uani 1 1 d . . . . .
C51 C 0.3289(2) 0.92252(14) 0.11013(18) 0.0421(5) Uani 1 1 d . . . . .
H51 H 0.330422 0.986726 0.109821 0.050 Uiso 1 1 calc R U . . .
C52 C 0.37942(18) 0.84305(13) 0.16797(15) 0.0297(4) Uani 1 1 d . . . . .
H52 H 0.414812 0.853736 0.207159 0.036 Uiso 1 1 calc R U . . .
C53 C 0.59734(13) 0.59824(11) 0.14284(11) 0.0149(3) Uani 1 1 d . . . . .
C54 C 0.67284(13) 0.67275(11) 0.08293(12) 0.0163(3) Uani 1 1 d . . . . .
C55 C 0.66811(16) 0.72627(13) -0.00897(13) 0.0250(4) Uani 1 1 d . . . . .
H55 H 0.618248 0.713972 -0.034784 0.030 Uiso 1 1 calc R U . . .
C56 C 0.73594(18) 0.79766(13) -0.06323(14) 0.0308(4) Uani 1 1 d . . . . .
H56 H 0.731873 0.833799 -0.125753 0.037 Uiso 1 1 calc R U . . .
C57 C 0.80917(16) 0.81639(13) -0.02688(15) 0.0307(4) Uani 1 1 d . . . . .
H57 H 0.856067 0.864557 -0.064586 0.037 Uiso 1 1 calc R U . . .
C58 C 0.81367(19) 0.76506(16) 0.06385(16) 0.0366(5) Uani 1 1 d . . . . .
H58 H 0.863506 0.777880 0.089342 0.044 Uiso 1 1 calc R U . . .
C59 C 0.74507(17) 0.69388(14) 0.11898(14) 0.0290(4) Uani 1 1 d . . . . .
H59 H 0.747956 0.659388 0.182229 0.035 Uiso 1 1 calc R U . . .
C61 C 0.61918(13) 0.51158(11) 0.12000(11) 0.0148(3) Uani 1 1 d . . . . .
C62 C 0.72436(13) 0.48908(11) 0.03327(11) 0.0151(3) Uani 1 1 d . . . . .
C63 C 0.71226(16) 0.49952(13) -0.05590(13) 0.0256(4) Uani 1 1 d . . . . .
H63 H 0.636781 0.518517 -0.061432 0.031 Uiso 1 1 calc R U . . .
C64 C 0.80949(19) 0.48241(15) -0.13680(14) 0.0331(4) Uani 1 1 d . . . . .
H64 H 0.800422 0.490153 -0.197617 0.040 Uiso 1 1 calc R U . . .
C65 C 0.91938(18) 0.45420(15) -0.12947(15) 0.0345(5) Uani 1 1 d . . . . .
H65 H 0.986003 0.443076 -0.185226 0.041 Uiso 1 1 calc R U . . .
C66 C 0.93222(16) 0.44220(17) -0.04112(17) 0.0365(5) Uani 1 1 d . . . . .
H66 H 1.007703 0.421400 -0.035547 0.044 Uiso 1 1 calc R U . . .
C67 C 0.83491(15) 0.46047(14) 0.04018(14) 0.0266(4) Uani 1 1 d . . . . .
H67 H 0.844460 0.453245 0.100683 0.032 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 C13 1.8596(16) . ?
Si1 C33 1.8615(15) . ?
Si1 C1 1.8752(16) . ?
Si1 C7 1.8757(17) . ?
C1 C2 1.397(2) . ?
C1 C6 1.398(2) . ?
C2 C3 1.389(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.390(2) . ?
C7 C8 1.391(2) . ?
C8 C9 1.383(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.373(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C20 1.359(2) . ?
C13 C14 1.497(2) . ?
C14 C15 1.396(2) . ?
C14 C19 1.397(2) . ?
C15 C16 1.390(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C27 1.498(2) . ?
C20 C21 1.507(2) . ?
C21 C22 1.388(3) . ?
C21 C26 1.400(2) . ?
C22 C23 1.391(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.374(2) . ?
C27 C32 1.453(2) . ?
C28 C29 1.405(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.449(2) . ?
C30 C61 1.495(2) . ?
C31 C36 1.429(2) . ?
C31 C32 1.445(2) . ?
C32 C33 1.426(2) . ?
C33 C34 1.386(2) . ?
C34 C35 1.399(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(2) . ?
C35 H35 0.9500 . ?
C36 Si2 1.8646(15) . ?
C41 C46 1.392(2) . ?
C41 C42 1.399(2) . ?
C41 Si2 1.8721(17) . ?
C42 C43 1.387(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.373(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.391(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.393(2) . ?
C47 C48 1.399(2) . ?
C47 Si2 1.8711(16) . ?
C48 C49 1.388(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.384(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.381(3) . ?
C50 H50 0.9500 . ?
Si2 C53 1.8558(16) . ?
C51 C52 1.390(3) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C61 1.352(2) . ?
C53 C54 1.495(2) . ?
C54 C59 1.387(2) . ?
C54 C55 1.393(2) . ?
C55 C56 1.392(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.383(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.370(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.397(3) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C61 C62 1.504(2) . ?
C62 C67 1.384(2) . ?
C62 C63 1.389(2) . ?
C63 C64 1.385(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.379(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.376(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.393(3) . ?
C66 H66 0.9500 . ?
C67 H67 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
C13 Si1 C33 103.87(7) . . ?
C13 Si1 C1 112.90(7) . . ?
C33 Si1 C1 108.91(7) . . ?
C13 Si1 C7 111.25(7) . . ?
C33 Si1 C7 111.87(7) . . ?
C1 Si1 C7 108.04(7) . . ?
C2 C1 C6 117.42(15) . . ?
C2 C1 Si1 120.85(12) . . ?
C6 C1 Si1 121.73(12) . . ?
C3 C2 C1 121.18(16) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 120.07(18) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 119.94(18) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.76(17) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 121.62(16) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C12 C7 C8 117.22(16) . . ?
C12 C7 Si1 121.15(13) . . ?
C8 C7 Si1 121.63(13) . . ?
C9 C8 C7 121.33(19) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 119.3(2) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 121.17(19) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
C20 C13 C14 121.95(14) . . ?
C20 C13 Si1 120.32(11) . . ?
C14 C13 Si1 117.74(11) . . ?
C15 C14 C19 117.89(15) . . ?
C15 C14 C13 120.92(15) . . ?
C19 C14 C13 121.08(15) . . ?
C16 C15 C14 120.64(17) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 120.83(17) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 119.24(16) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 120.24(17) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 121.15(16) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C13 C20 C27 125.79(14) . . ?
C13 C20 C21 118.07(13) . . ?
C27 C20 C21 116.01(13) . . ?
C22 C21 C26 118.48(16) . . ?
C22 C21 C20 118.60(15) . . ?
C26 C21 C20 122.91(15) . . ?
C21 C22 C23 120.92(19) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.54(18) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.76(19) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 120.03(18) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C28 C27 C32 117.15(14) . . ?
C28 C27 C20 117.52(14) . . ?
C32 C27 C20 125.31(14) . . ?
C27 C28 C29 122.94(15) . . ?
C27 C28 H28 118.5 . . ?
C29 C28 H28 118.5 . . ?
C30 C29 C28 122.58(16) . . ?
C30 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
C29 C30 C31 117.29(14) . . ?
C29 C30 C61 117.22(14) . . ?
C31 C30 C61 125.49(13) . . ?
C36 C31 C32 118.96(13) . . ?
C36 C31 C30 121.04(13) . . ?
C32 C31 C30 120.00(13) . . ?
C33 C32 C31 118.77(13) . . ?
C33 C32 C27 121.37(13) . . ?
C31 C32 C27 119.85(13) . . ?
C34 C33 C32 120.03(13) . . ?
C34 C33 Si1 117.65(11) . . ?
C32 C33 Si1 122.28(11) . . ?
C33 C34 C35 121.15(14) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 120.82(14) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C31 120.15(13) . . ?
C35 C36 Si2 117.32(11) . . ?
C31 C36 Si2 122.46(11) . . ?
C46 C41 C42 117.15(16) . . ?
C46 C41 Si2 123.07(13) . . ?
C42 C41 Si2 119.53(13) . . ?
C43 C42 C41 121.32(18) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C44 C43 C42 120.33(18) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.77(18) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 119.9(2) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C41 121.56(18) . . ?
C45 C46 H46 119.2 . . ?
C41 C46 H46 119.2 . . ?
C52 C47 C48 117.67(15) . . ?
C52 C47 Si2 123.49(13) . . ?
C48 C47 Si2 118.54(12) . . ?
C49 C48 C47 121.21(16) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C50 C49 C48 120.02(18) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 119.75(17) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C53 Si2 C36 103.77(7) . . ?
C53 Si2 C47 106.16(7) . . ?
C36 Si2 C47 110.26(7) . . ?
C53 Si2 C41 114.14(7) . . ?
C36 Si2 C41 109.14(7) . . ?
C47 Si2 C41 112.94(7) . . ?
C50 C51 C52 120.08(18) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C47 121.27(18) . . ?
C51 C52 H52 119.4 . . ?
C47 C52 H52 119.4 . . ?
C61 C53 C54 121.87(14) . . ?
C61 C53 Si2 120.43(11) . . ?
C54 C53 Si2 116.80(11) . . ?
C59 C54 C55 118.15(15) . . ?
C59 C54 C53 121.12(15) . . ?
C55 C54 C53 120.65(15) . . ?
C56 C55 C54 120.47(17) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C57 C56 C55 120.54(18) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C58 C57 C56 119.59(16) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C57 C58 C59 120.11(18) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C54 C59 C58 121.12(18) . . ?
C54 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C53 C61 C30 125.78(14) . . ?
C53 C61 C62 118.69(13) . . ?
C30 C61 C62 115.53(13) . . ?
C67 C62 C63 118.97(16) . . ?
C67 C62 C61 120.63(15) . . ?
C63 C62 C61 120.38(14) . . ?
C64 C63 C62 120.44(17) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C65 C64 C63 120.29(18) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C66 C65 C64 119.75(17) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C67 120.21(18) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C62 C67 C66 120.33(18) . . ?
C62 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?

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
C13 Si1 C1 C2 90.20(15) . . . . ?
C33 Si1 C1 C2 -24.62(16) . . . . ?
C7 Si1 C1 C2 -146.34(14) . . . . ?
C13 Si1 C1 C6 -89.32(15) . . . . ?
C33 Si1 C1 C6 155.86(14) . . . . ?
C7 Si1 C1 C6 34.15(16) . . . . ?
C6 C1 C2 C3 -1.3(3) . . . . ?
Si1 C1 C2 C3 179.18(16) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C2 C1 C6 C5 0.8(3) . . . . ?
Si1 C1 C6 C5 -179.65(15) . . . . ?
C13 Si1 C7 C12 -23.65(16) . . . . ?
C33 Si1 C7 C12 92.03(15) . . . . ?
C1 Si1 C7 C12 -148.10(14) . . . . ?
C13 Si1 C7 C8 155.91(15) . . . . ?
C33 Si1 C7 C8 -88.42(16) . . . . ?
C1 Si1 C7 C8 31.45(17) . . . . ?
C12 C7 C8 C9 2.1(3) . . . . ?
Si1 C7 C8 C9 -177.50(18) . . . . ?
C7 C8 C9 C10 -1.4(4) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C9 C10 C11 C12 1.3(4) . . . . ?
C10 C11 C12 C7 -0.6(3) . . . . ?
C8 C7 C12 C11 -1.1(3) . . . . ?
Si1 C7 C12 C11 178.51(17) . . . . ?
C33 Si1 C13 C20 -6.82(15) . . . . ?
C1 Si1 C13 C20 -124.63(13) . . . . ?
C7 Si1 C13 C20 113.70(14) . . . . ?
C33 Si1 C13 C14 173.42(12) . . . . ?
C1 Si1 C13 C14 55.60(14) . . . . ?
C7 Si1 C13 C14 -66.06(14) . . . . ?
C20 C13 C14 C15 113.86(19) . . . . ?
Si1 C13 C14 C15 -66.38(19) . . . . ?
C20 C13 C14 C19 -70.0(2) . . . . ?
Si1 C13 C14 C19 109.80(16) . . . . ?
C19 C14 C15 C16 1.0(3) . . . . ?
C13 C14 C15 C16 177.33(16) . . . . ?
C14 C15 C16 C17 -1.0(3) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C17 C18 C19 C14 -0.1(3) . . . . ?
C15 C14 C19 C18 -0.5(3) . . . . ?
C13 C14 C19 C18 -176.82(16) . . . . ?
C14 C13 C20 C27 178.63(15) . . . . ?
Si1 C13 C20 C27 -1.1(2) . . . . ?
C14 C13 C20 C21 -5.7(2) . . . . ?
Si1 C13 C20 C21 174.55(12) . . . . ?
C13 C20 C21 C22 -74.6(2) . . . . ?
C27 C20 C21 C22 101.46(18) . . . . ?
C13 C20 C21 C26 104.08(19) . . . . ?
C27 C20 C21 C26 -79.8(2) . . . . ?
C26 C21 C22 C23 -1.5(3) . . . . ?
C20 C21 C22 C23 177.30(18) . . . . ?
C21 C22 C23 C24 0.7(3) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C23 C24 C25 C26 -0.9(3) . . . . ?
C24 C25 C26 C21 0.1(3) . . . . ?
C22 C21 C26 C25 1.1(2) . . . . ?
C20 C21 C26 C25 -177.62(15) . . . . ?
C13 C20 C27 C28 -173.36(18) . . . . ?
C21 C20 C27 C28 10.9(2) . . . . ?
C13 C20 C27 C32 8.6(3) . . . . ?
C21 C20 C27 C32 -167.15(15) . . . . ?
C32 C27 C28 C29 -0.3(3) . . . . ?
C20 C27 C28 C29 -178.51(18) . . . . ?
C27 C28 C29 C30 3.1(3) . . . . ?
C28 C29 C30 C31 -1.8(3) . . . . ?
C28 C29 C30 C61 177.95(18) . . . . ?
C29 C30 C31 C36 177.96(16) . . . . ?
C61 C30 C31 C36 -1.7(2) . . . . ?
C29 C30 C31 C32 -2.2(2) . . . . ?
C61 C30 C31 C32 178.17(14) . . . . ?
C36 C31 C32 C33 4.1(2) . . . . ?
C30 C31 C32 C33 -175.81(14) . . . . ?
C36 C31 C32 C27 -175.27(14) . . . . ?
C30 C31 C32 C27 4.8(2) . . . . ?
C28 C27 C32 C33 177.11(16) . . . . ?
C20 C27 C32 C33 -4.8(2) . . . . ?
C28 C27 C32 C31 -3.6(2) . . . . ?
C20 C27 C32 C31 174.50(14) . . . . ?
C31 C32 C33 C34 -2.2(2) . . . . ?
C27 C32 C33 C34 177.18(15) . . . . ?
C31 C32 C33 Si1 175.37(11) . . . . ?
C27 C32 C33 Si1 -5.3(2) . . . . ?
C13 Si1 C33 C34 -172.34(12) . . . . ?
C1 Si1 C33 C34 -51.79(14) . . . . ?
C7 Si1 C33 C34 67.56(14) . . . . ?
C13 Si1 C33 C32 10.06(15) . . . . ?
C1 Si1 C33 C32 130.61(13) . . . . ?
C7 Si1 C33 C32 -110.03(13) . . . . ?
C32 C33 C34 C35 -0.7(2) . . . . ?
Si1 C33 C34 C35 -178.32(13) . . . . ?
C33 C34 C35 C36 1.6(3) . . . . ?
C34 C35 C36 C31 0.4(2) . . . . ?
C34 C35 C36 Si2 -176.47(12) . . . . ?
C32 C31 C36 C35 -3.3(2) . . . . ?
C30 C31 C36 C35 176.64(15) . . . . ?
C32 C31 C36 Si2 173.49(11) . . . . ?
C30 C31 C36 Si2 -6.6(2) . . . . ?
C46 C41 C42 C43 0.1(3) . . . . ?
Si2 C41 C42 C43 -174.36(15) . . . . ?
C41 C42 C43 C44 -1.0(3) . . . . ?
C42 C43 C44 C45 0.9(3) . . . . ?
C43 C44 C45 C46 0.1(3) . . . . ?
C44 C45 C46 C41 -1.0(3) . . . . ?
C42 C41 C46 C45 0.9(3) . . . . ?
Si2 C41 C46 C45 175.16(16) . . . . ?
C52 C47 C48 C49 -0.6(3) . . . . ?
Si2 C47 C48 C49 -174.54(14) . . . . ?
C47 C48 C49 C50 0.1(3) . . . . ?
C48 C49 C50 C51 0.6(3) . . . . ?
C35 C36 Si2 C53 -176.69(12) . . . . ?
C31 C36 Si2 C53 6.49(14) . . . . ?
C35 C36 Si2 C47 -63.36(14) . . . . ?
C31 C36 Si2 C47 119.82(13) . . . . ?
C35 C36 Si2 C41 61.25(14) . . . . ?
C31 C36 Si2 C41 -115.58(13) . . . . ?
C52 C47 Si2 C53 -98.56(16) . . . . ?
C48 C47 Si2 C53 75.00(14) . . . . ?
C52 C47 Si2 C36 149.65(15) . . . . ?
C48 C47 Si2 C36 -36.79(15) . . . . ?
C52 C47 Si2 C41 27.25(17) . . . . ?
C48 C47 Si2 C41 -159.19(13) . . . . ?
C46 C41 Si2 C53 148.85(14) . . . . ?
C42 C41 Si2 C53 -37.03(16) . . . . ?
C46 C41 Si2 C36 -95.57(16) . . . . ?
C42 C41 Si2 C36 78.55(15) . . . . ?
C46 C41 Si2 C47 27.45(17) . . . . ?
C42 C41 Si2 C47 -158.43(13) . . . . ?
C49 C50 C51 C52 -0.8(4) . . . . ?
C50 C51 C52 C47 0.3(4) . . . . ?
C48 C47 C52 C51 0.4(3) . . . . ?
Si2 C47 C52 C51 174.01(17) . . . . ?
C36 Si2 C53 C61 1.35(15) . . . . ?
C47 Si2 C53 C61 -114.90(13) . . . . ?
C41 Si2 C53 C61 120.03(13) . . . . ?
C36 Si2 C53 C54 170.69(11) . . . . ?
C47 Si2 C53 C54 54.44(13) . . . . ?
C41 Si2 C53 C54 -70.63(13) . . . . ?
C61 C53 C54 C59 -109.71(19) . . . . ?
Si2 C53 C54 C59 81.12(18) . . . . ?
C61 C53 C54 C55 73.5(2) . . . . ?
Si2 C53 C54 C55 -95.70(17) . . . . ?
C59 C54 C55 C56 1.1(3) . . . . ?
C53 C54 C55 C56 178.03(16) . . . . ?
C54 C55 C56 C57 0.1(3) . . . . ?
C55 C56 C57 C58 -0.9(3) . . . . ?
C56 C57 C58 C59 0.3(3) . . . . ?
C55 C54 C59 C58 -1.7(3) . . . . ?
C53 C54 C59 C58 -178.55(18) . . . . ?
C57 C58 C59 C54 0.9(3) . . . . ?
C54 C53 C61 C30 -178.26(14) . . . . ?
Si2 C53 C61 C30 -9.5(2) . . . . ?
C54 C53 C61 C62 1.6(2) . . . . ?
Si2 C53 C61 C62 170.40(11) . . . . ?
C29 C30 C61 C53 -168.77(17) . . . . ?
C31 C30 C61 C53 10.9(3) . . . . ?
C29 C30 C61 C62 11.4(2) . . . . ?
C31 C30 C61 C62 -168.96(15) . . . . ?
C53 C61 C62 C67 77.8(2) . . . . ?
C30 C61 C62 C67 -102.28(18) . . . . ?
C53 C61 C62 C63 -100.25(19) . . . . ?
C30 C61 C62 C63 79.63(19) . . . . ?
C67 C62 C63 C64 -0.6(3) . . . . ?
C61 C62 C63 C64 177.53(16) . . . . ?
C62 C63 C64 C65 0.4(3) . . . . ?
C63 C64 C65 C66 0.6(3) . . . . ?
C64 C65 C66 C67 -1.4(3) . . . . ?
C63 C62 C67 C66 -0.2(3) . . . . ?
C61 C62 C67 C66 -178.32(17) . . . . ?
C65 C66 C67 C62 1.2(3) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: sqz.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: sqz.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................



# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR DT471                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
