# Supplementary Information (SI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_rac-4
_database_code_depnum_ccdc_archive 'CCDC 2368946'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2024-07-08 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
#data_SC205

#------------------------------------------------------------------------------#
# Date of experiment: 25 septembre 2023                                        #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H18 Br2 O2'
_chemical_formula_sum            'C28 H18 Br2 O2'
_chemical_formula_weight         546.24
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
_space_group_IT_number           60
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   14.9838(13)
_cell_length_b                   9.3761(9)
_cell_length_c                   15.4285(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2167.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8260
_cell_measurement_theta_min      2.5626
_cell_measurement_theta_max      27.4965
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      0.0272333
_diffrn_orient_matrix_UB_21      -0.0973498
_diffrn_orient_matrix_UB_31      0.0340082
_diffrn_orient_matrix_UB_12      0.0253210
_diffrn_orient_matrix_UB_22      -0.0139317
_diffrn_orient_matrix_UB_32      -0.0601568
_diffrn_orient_matrix_UB_13      0.0576400
_diffrn_orient_matrix_UB_23      0.0227589
_diffrn_orient_matrix_UB_33      0.0189909


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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1088
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    3.764
_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  0.493
_exptl_absorpt_correction_T_max  0.686

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      150(2)
_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           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0232
_diffrn_reflns_av_r_equivalents  0.0365
_diffrn_reflns_number            15024
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.563
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_reflns_number_total             2487
_reflns_number_gt                2157
_reflns_threshold_expression     >2sigma(I)

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

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2023)'

#------------------------------------------------------------------------------#
#                            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)+(0.0116P)²+3.5438P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2487
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0656
_refine_ls_wR_factor_gt          0.0627
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_restrained_S_all      1.182
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.079

#------------------------------------------------------------------------------#
#               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'
Br Br -0.2901 2.4595 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.18489(2) -0.26389(3) 0.34376(2) 0.02557(9) Uani 1 1 d . . . . .
O1 O 0.12235(11) -0.23132(18) 0.50648(11) 0.0225(4) Uani 1 1 d . . . . .
C1 C 0.06139(16) -0.1769(3) 0.44961(15) 0.0168(5) Uani 1 1 d . . . . .
C2 C -0.01641(16) -0.2447(3) 0.42696(15) 0.0192(5) Uani 1 1 d . . . . .
H2 H -0.030382 -0.336602 0.449002 0.023 Uiso 1 1 calc R U . . .
C3 C -0.07453(16) -0.1740(3) 0.37037(15) 0.0181(5) Uani 1 1 d . . . . .
C4 C -0.05641(16) -0.0439(3) 0.33514(14) 0.0174(5) Uani 1 1 d . . . . .
H4 H -0.098569 0.001061 0.298132 0.021 Uiso 1 1 calc R U . . .
C5 C 0.02586(15) 0.0239(2) 0.35419(14) 0.0157(5) Uani 1 1 d . . . . .
C6 C 0.08386(15) -0.0405(3) 0.41525(14) 0.0163(5) Uani 1 1 d . . . . .
C7 C 0.10469(18) -0.3695(3) 0.54139(17) 0.0243(5) Uani 1 1 d . . . . .
H7A H 0.103631 -0.439723 0.494359 0.037 Uiso 1 1 calc R U . . .
H7B H 0.046749 -0.368828 0.570851 0.037 Uiso 1 1 calc R U . . .
H7C H 0.151577 -0.394773 0.582930 0.037 Uiso 1 1 calc R U . . .
C8 C 0.04982(16) 0.1621(3) 0.31814(14) 0.0165(5) Uani 1 1 d . . . . .
C9 C 0.12110(16) 0.2374(3) 0.35716(15) 0.0195(5) Uani 1 1 d . . . . .
C10 C 0.17830(17) 0.1676(3) 0.41716(16) 0.0212(5) Uani 1 1 d . . . . .
H10 H 0.229018 0.216665 0.438986 0.025 Uiso 1 1 calc R U . . .
C11 C 0.16189(16) 0.0322(3) 0.44387(15) 0.0197(5) Uani 1 1 d . . . . .
H11 H 0.202568 -0.014130 0.481770 0.024 Uiso 1 1 calc R U . . .
C12 C 0.000000 0.2321(4) 0.250000 0.0171(7) Uani 1 2 d S T P . .
C13 C 0.000000 0.3836(4) 0.250000 0.0203(7) Uani 1 2 d S T P . .
C14 C 0.06911(18) 0.4575(3) 0.29442(16) 0.0240(6) Uani 1 1 d . . . . .
H14 H 0.071220 0.558706 0.292147 0.029 Uiso 1 1 calc R U . . .
C15 C 0.13176(18) 0.3858(3) 0.33976(16) 0.0238(5) Uani 1 1 d . . . . .
H15 H 0.183232 0.434532 0.360190 0.029 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
Br1 C3 1.901(2) . ?
O1 C1 1.365(3) . ?
O1 C7 1.428(3) . ?
C1 C2 1.373(3) . ?
C1 C6 1.425(3) . ?
C2 C3 1.400(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.363(3) . ?
C4 C5 1.417(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.417(3) . ?
C5 C8 1.456(3) . ?
C6 C11 1.424(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.415(3) . ?
C8 C12 1.447(3) . ?
C9 C10 1.421(3) . ?
C9 C15 1.426(3) . ?
C10 C11 1.357(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.421(5) . ?
C13 C14 1.422(3) 4 ?
C13 C14 1.422(3) . ?
C14 C15 1.350(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C7 117.21(19) . . ?
O1 C1 C2 124.0(2) . . ?
O1 C1 C6 114.6(2) . . ?
C2 C1 C6 121.4(2) . . ?
C1 C2 C3 117.9(2) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 123.3(2) . . ?
C4 C3 Br1 118.96(18) . . ?
C2 C3 Br1 117.77(18) . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 118.7(2) . . ?
C6 C5 C8 118.8(2) . . ?
C4 C5 C8 122.3(2) . . ?
C5 C6 C11 120.4(2) . . ?
C5 C6 C1 119.0(2) . . ?
C11 C6 C1 120.6(2) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C12 118.2(2) . . ?
C9 C8 C5 117.9(2) . . ?
C12 C8 C5 123.6(2) . . ?
C8 C9 C10 120.2(2) . . ?
C8 C9 C15 119.4(2) . . ?
C10 C9 C15 120.3(2) . . ?
C11 C10 C9 121.3(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C6 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C6 C11 H11 119.9 . . ?
C13 C12 C8 116.95(15) . 4 ?
C13 C12 C8 116.95(15) . . ?
C8 C12 C8 126.1(3) 4 . ?
C12 C13 C14 119.16(16) . 4 ?
C12 C13 C14 119.16(16) . . ?
C14 C13 C14 121.7(3) 4 . ?
C15 C14 C13 120.9(2) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C9 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
C9 C15 H15 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
C7 O1 C1 C2 2.5(3) . . . . ?
C7 O1 C1 C6 -178.4(2) . . . . ?
O1 C1 C2 C3 177.6(2) . . . . ?
C6 C1 C2 C3 -1.5(3) . . . . ?
C1 C2 C3 C4 1.9(4) . . . . ?
C1 C2 C3 Br1 -176.91(17) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
Br1 C3 C4 C5 -179.69(16) . . . . ?
C3 C4 C5 C6 -5.2(3) . . . . ?
C3 C4 C5 C8 179.4(2) . . . . ?
C4 C5 C6 C11 -172.5(2) . . . . ?
C8 C5 C6 C11 3.0(3) . . . . ?
C4 C5 C6 C1 5.5(3) . . . . ?
C8 C5 C6 C1 -179.0(2) . . . . ?
O1 C1 C6 C5 178.64(19) . . . . ?
C2 C1 C6 C5 -2.2(3) . . . . ?
O1 C1 C6 C11 -3.3(3) . . . . ?
C2 C1 C6 C11 175.8(2) . . . . ?
C6 C5 C8 C9 -11.3(3) . . . . ?
C4 C5 C8 C9 164.0(2) . . . . ?
C6 C5 C8 C12 174.41(19) . . . . ?
C4 C5 C8 C12 -10.2(3) . . . . ?
C12 C8 C9 C10 -172.77(19) . . . . ?
C5 C8 C9 C10 12.6(3) . . . . ?
C12 C8 C9 C15 11.0(3) . . . . ?
C5 C8 C9 C15 -163.6(2) . . . . ?
C8 C9 C10 C11 -5.6(4) . . . . ?
C15 C9 C10 C11 170.7(2) . . . . ?
C9 C10 C11 C6 -3.1(4) . . . . ?
C5 C6 C11 C10 4.3(3) . . . . ?
C1 C6 C11 C10 -173.7(2) . . . . ?
C9 C8 C12 C13 -24.8(2) . . . . ?
C5 C8 C12 C13 149.51(17) . . . . ?
C9 C8 C12 C8 155.2(2) . . . 4 ?
C5 C8 C12 C8 -30.49(17) . . . 4 ?
C8 C12 C13 C14 21.12(15) 4 . . 4 ?
C8 C12 C13 C14 -158.88(15) . . . 4 ?
C8 C12 C13 C14 -158.87(15) 4 . . . ?
C8 C12 C13 C14 21.13(15) . . . . ?
C12 C13 C14 C15 -3.2(3) . . . . ?
C14 C13 C14 C15 176.8(3) 4 . . . ?
C13 C14 C15 C9 -11.4(4) . . . . ?
C8 C9 C15 C14 7.3(4) . . . . ?
C10 C9 C15 C14 -168.9(2) . . . . ?

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

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


####################################################################### 
# 
# 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_rac-Hel-Si3
_database_code_depnum_ccdc_archive 'CCDC 2368947'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2024-07-08 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
#data_SC121_2

#------------------------------------------------------------------------------#
# Date of experiment: 20 septembre 2022                                        #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C68 H82 N2 O6 Si6'
_chemical_formula_sum            'C68 H82 N2 O6 Si6'
_chemical_formula_weight         1191.89
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.942(7)
_cell_length_b                   9.5940(16)
_cell_length_c                   19.295(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.551(6)
_cell_angle_gamma                90
_cell_volume                     7036.5(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9383
_cell_measurement_theta_min      2.3898
_cell_measurement_theta_max      26.0040
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      -0.0210991
_diffrn_orient_matrix_UB_21      -0.0157082
_diffrn_orient_matrix_UB_31      -0.0004124
_diffrn_orient_matrix_UB_12      -0.0579850
_diffrn_orient_matrix_UB_22      0.0768354
_diffrn_orient_matrix_UB_32      0.0399787
_diffrn_orient_matrix_UB_13      -0.0205248
_diffrn_orient_matrix_UB_23      0.0095057
_diffrn_orient_matrix_UB_33      -0.0480382


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

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2544
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.166
_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  0.892
_exptl_absorpt_correction_T_max  0.985

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      150(2)
_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           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             1500.0
_diffrn_reflns_av_uneti/neti     0.0399
_diffrn_reflns_av_r_equivalents  0.0515
_diffrn_reflns_number            36759
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.143
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             7171
_reflns_number_gt                5564
_reflns_threshold_expression     >2sigma(I)

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

;

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_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, ver. 2022)'

#------------------------------------------------------------------------------#
#                            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)+(0.0596P)²+3.9828P] 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         7171
_refine_ls_number_parameters     683
_refine_ls_number_restraints     295
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1352
_refine_ls_wR_factor_gt          0.1249
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.036

#------------------------------------------------------------------------------#
#               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'
N N 0.0061 0.0033 '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
Si1 Si 0.1799(5) -0.6031(18) -0.0203(9) 0.0718(7) Uani 0.345(3) 1 d . U P A -1
Si2 Si 0.1538(6) -0.2989(17) 0.0303(11) 0.0601(9) Uani 0.345(3) 1 d . U P A -1
Si3 Si 0.2039(4) -0.2705(18) 0.1768(7) 0.0460(8) Uani 0.345(3) 1 d . U P A -1
O1 O 0.1755(3) -0.4355(11) 0.0053(7) 0.114(3) Uani 0.345(3) 1 d . U P A -1
O2 O 0.1719(4) -0.3103(18) 0.1131(9) 0.062(3) Uani 0.345(3) 1 d . U P A -1
C1 C 0.2203(4) -0.5942(18) -0.0541(8) 0.118(5) Uani 0.345(3) 1 d . U P A -1
H1A H 0.218910 -0.514965 -0.086628 0.177 Uiso 0.345(3) 1 calc R U P A -1
H1B H 0.223008 -0.680622 -0.079426 0.177 Uiso 0.345(3) 1 calc R U P A -1
H1C H 0.240506 -0.582267 -0.014314 0.177 Uiso 0.345(3) 1 calc R U P A -1
C2 C 0.1431(4) -0.651(2) -0.0986(11) 0.089(4) Uani 0.345(3) 1 d . U P A -1
H2A H 0.120286 -0.631958 -0.086919 0.134 Uiso 0.345(3) 1 calc R U P A -1
H2B H 0.144608 -0.750921 -0.109184 0.134 Uiso 0.345(3) 1 calc R U P A -1
H2C H 0.145338 -0.596524 -0.140221 0.134 Uiso 0.345(3) 1 calc R U P A -1
C3 C 0.1790(5) -0.6981(17) 0.0566(11) 0.109(5) Uani 0.345(3) 1 d . U P A -1
H3A H 0.202725 -0.701123 0.086893 0.163 Uiso 0.345(3) 1 calc R U P A -1
H3B H 0.170959 -0.793280 0.043582 0.163 Uiso 0.345(3) 1 calc R U P A -1
H3C H 0.162922 -0.653328 0.082318 0.163 Uiso 0.345(3) 1 calc R U P A -1
C4 C 0.1685(4) -0.1465(17) -0.0094(9) 0.098(5) Uani 0.345(3) 1 d . U P A -1
H4A H 0.194239 -0.146650 -0.000674 0.147 Uiso 0.345(3) 1 calc R U P A -1
H4B H 0.160529 -0.062611 0.011426 0.147 Uiso 0.345(3) 1 calc R U P A -1
H4C H 0.158697 -0.147374 -0.060720 0.147 Uiso 0.345(3) 1 calc R U P A -1
C5 C 0.1068(5) -0.3194(17) 0.0124(10) 0.061(3) Uani 0.345(3) 1 d . U P A -1
H5A H 0.098030 -0.339358 -0.038211 0.092 Uiso 0.345(3) 1 calc R U P A -1
H5B H 0.096003 -0.233271 0.024781 0.092 Uiso 0.345(3) 1 calc R U P A -1
H5C H 0.100744 -0.396666 0.040687 0.092 Uiso 0.345(3) 1 calc R U P A -1
C6 C 0.2399(6) -0.2002(19) 0.1394(10) 0.066(4) Uani 0.345(3) 1 d . U P A -1
H6A H 0.244424 -0.262957 0.102315 0.098 Uiso 0.345(3) 1 calc R U P A -1
H6B H 0.261259 -0.192159 0.177078 0.098 Uiso 0.345(3) 1 calc R U P A -1
H6C H 0.233348 -0.107957 0.118980 0.098 Uiso 0.345(3) 1 calc R U P A -1
C7 C 0.2132(10) -0.438(3) 0.2208(14) 0.104(10) Uani 0.345(3) 1 d . U P A -1
H7A H 0.191102 -0.486795 0.220083 0.155 Uiso 0.345(3) 1 calc R U P A -1
H7B H 0.225759 -0.422924 0.270055 0.155 Uiso 0.345(3) 1 calc R U P A -1
H7C H 0.227868 -0.493456 0.195934 0.155 Uiso 0.345(3) 1 calc R U P A -1
C8 C 0.1936(5) -0.1391(18) 0.2509(8) 0.030(3) Uani 0.345(3) 1 d . U P A -1
H8A H 0.176372 -0.183621 0.274921 0.035 Uiso 0.345(3) 1 calc R U P A -1
H8B H 0.215478 -0.123130 0.287063 0.035 Uiso 0.345(3) 1 calc R U P A -1
C9 C 0.1785(11) 0.006(3) 0.2202(15) 0.051(7) Uani 0.345(3) 1 d . U P A -1
H9A H 0.198631 0.067197 0.217987 0.061 Uiso 0.345(3) 1 calc R U P A -1
H9B H 0.165222 -0.009209 0.170880 0.061 Uiso 0.345(3) 1 calc R U P A -1
C10 C 0.1569(6) 0.075(3) 0.2566(13) 0.043(5) Uani 0.345(3) 1 d . U P A -1
H10A H 0.170367 0.090733 0.305718 0.051 Uiso 0.345(3) 1 calc R U P A -1
H10B H 0.137036 0.012576 0.259443 0.051 Uiso 0.345(3) 1 calc R U P A -1
C11 C 0.1412(5) 0.220(2) 0.2255(14) 0.038(4) Uani 0.345(3) 1 d . U P A -1
H11A H 0.160342 0.281639 0.217599 0.046 Uiso 0.345(3) 1 calc R U P A -1
H11B H 0.124501 0.205440 0.179478 0.046 Uiso 0.345(3) 1 calc R U P A -1
C12 C 0.1227(8) 0.285(4) 0.2774(18) 0.043(7) Uani 0.345(3) 1 d . U P A -1
H12A H 0.139576 0.321902 0.319352 0.052 Uiso 0.345(3) 1 calc R U P A -1
H12B H 0.106606 0.218405 0.293287 0.052 Uiso 0.345(3) 1 calc R U P A -1
O3 O 0.1027(4) 0.4005(17) 0.2343(9) 0.047(4) Uani 0.345(3) 1 d . U P A -1
Si1B Si 0.19162(14) -0.6015(7) 0.0032(3) 0.0718(7) Uani 0.259(3) 1 d . U P A -2
Si2B Si 0.1572(5) -0.3316(14) 0.0334(10) 0.0601(9) Uani 0.259(3) 1 d . U P A -2
Si3B Si 0.2012(8) -0.270(3) 0.1882(16) 0.0460(8) Uani 0.259(3) 1 d . U P A -2
O1B O 0.1709(3) -0.4867(8) 0.0352(4) 0.0548(19) Uani 0.259(3) 1 d . U P A -2
O2B O 0.1702(6) -0.2612(17) 0.1114(10) 0.048(4) Uani 0.259(3) 1 d . U P A -2
C1B C 0.2352(5) -0.547(2) 0.0173(10) 0.112(5) Uani 0.259(3) 1 d . U P A -2
H1D H 0.236106 -0.452566 -0.001511 0.167 Uiso 0.259(3) 1 calc R U P A -2
H1E H 0.248390 -0.610630 -0.006916 0.167 Uiso 0.259(3) 1 calc R U P A -2
H1F H 0.245571 -0.547181 0.068352 0.167 Uiso 0.259(3) 1 calc R U P A -2
C2B C 0.1747(6) -0.625(3) -0.0956(13) 0.159(9) Uani 0.259(3) 1 d . U P A -2
H2D H 0.151088 -0.584424 -0.109641 0.238 Uiso 0.259(3) 1 calc R U P A -2
H2E H 0.173580 -0.724668 -0.107056 0.238 Uiso 0.259(3) 1 calc R U P A -2
H2F H 0.190534 -0.578264 -0.121169 0.238 Uiso 0.259(3) 1 calc R U P A -2
C3B C 0.1799(6) -0.769(2) 0.0345(11) 0.090(6) Uani 0.259(3) 1 d . U P A -2
H3D H 0.199169 -0.802951 0.072395 0.135 Uiso 0.259(3) 1 calc R U P A -2
H3E H 0.175812 -0.836300 -0.004833 0.135 Uiso 0.259(3) 1 calc R U P A -2
H3F H 0.158500 -0.759936 0.052951 0.135 Uiso 0.259(3) 1 calc R U P A -2
C4B C 0.1741(9) -0.223(3) -0.0227(19) 0.098(9) Uani 0.259(3) 1 d . U P A -2
H4D H 0.174039 -0.271755 -0.067366 0.147 Uiso 0.259(3) 1 calc R U P A -2
H4E H 0.198208 -0.196566 -0.000070 0.147 Uiso 0.259(3) 1 calc R U P A -2
H4F H 0.159486 -0.138971 -0.032542 0.147 Uiso 0.259(3) 1 calc R U P A -2
C5B C 0.1096(7) -0.361(2) 0.0131(15) 0.092(7) Uani 0.259(3) 1 d . U P A -2
H5D H 0.103282 -0.423889 -0.027915 0.138 Uiso 0.259(3) 1 calc R U P A -2
H5E H 0.097342 -0.272272 0.002019 0.138 Uiso 0.259(3) 1 calc R U P A -2
H5F H 0.102734 -0.403943 0.054182 0.138 Uiso 0.259(3) 1 calc R U P A -2
C6B C 0.2430(9) -0.247(4) 0.1665(19) 0.087(11) Uani 0.259(3) 1 d . U P A -2
H6D H 0.248607 -0.329605 0.140991 0.130 Uiso 0.259(3) 1 calc R U P A -2
H6E H 0.261012 -0.234975 0.210212 0.130 Uiso 0.259(3) 1 calc R U P A -2
H6F H 0.242369 -0.164683 0.136395 0.130 Uiso 0.259(3) 1 calc R U P A -2
C7B C 0.2002(5) -0.451(3) 0.2307(14) 0.063(5) Uani 0.259(3) 1 d . U P A -2
H7D H 0.176638 -0.468296 0.239313 0.095 Uiso 0.259(3) 1 calc R U P A -2
H7E H 0.217497 -0.453897 0.275908 0.095 Uiso 0.259(3) 1 calc R U P A -2
H7F H 0.205829 -0.522332 0.198729 0.095 Uiso 0.259(3) 1 calc R U P A -2
C8B C 0.1855(6) -0.152(2) 0.2468(14) 0.027(4) Uani 0.259(3) 1 d . U P A -2
H8C H 0.164905 -0.194663 0.261232 0.033 Uiso 0.259(3) 1 calc R U P A -2
H8D H 0.204125 -0.138883 0.290117 0.033 Uiso 0.259(3) 1 calc R U P A -2
C9B C 0.1745(8) -0.005(5) 0.211(2) 0.036(6) Uani 0.259(3) 1 d . U P A -2
H9C H 0.194977 0.040289 0.198321 0.043 Uiso 0.259(3) 1 calc R U P A -2
H9D H 0.155810 -0.016720 0.167918 0.043 Uiso 0.259(3) 1 calc R U P A -2
C10B C 0.1614(9) 0.081(5) 0.2637(19) 0.038(7) Uani 0.259(3) 1 d . U P A -2
H10C H 0.181042 0.092026 0.305626 0.046 Uiso 0.259(3) 1 calc R U P A -2
H10D H 0.142832 0.027018 0.279417 0.046 Uiso 0.259(3) 1 calc R U P A -2
C11B C 0.1463(9) 0.229(2) 0.2422(12) 0.039(5) Uani 0.259(3) 1 d . U P A -2
H11C H 0.166255 0.294691 0.255977 0.047 Uiso 0.259(3) 1 calc R U P A -2
H11D H 0.139728 0.229986 0.189680 0.047 Uiso 0.259(3) 1 calc R U P A -2
C12B C 0.1179(6) 0.288(3) 0.2659(13) 0.038(5) Uani 0.259(3) 1 d . U P A -2
H12C H 0.097804 0.223124 0.253304 0.046 Uiso 0.259(3) 1 calc R U P A -2
H12D H 0.124525 0.292451 0.318409 0.046 Uiso 0.259(3) 1 calc R U P A -2
O3B O 0.1068(7) 0.413(3) 0.2427(14) 0.028(3) Uani 0.259(3) 1 d . U P A -2
Si1C Si 0.1799(5) -0.5907(15) -0.0157(7) 0.0718(7) Uani 0.396(3) 1 d . U P A 3
Si2C Si 0.1550(4) -0.3131(13) 0.0351(9) 0.0601(9) Uani 0.396(3) 1 d . U P A 3
Si3C Si 0.2017(5) -0.280(2) 0.1860(10) 0.0460(8) Uani 0.396(3) 1 d . U P A 3
O1C O 0.15822(18) -0.4642(9) 0.0068(5) 0.093(2) Uani 0.396(3) 1 d . U P A 3
O2C O 0.1667(3) -0.287(2) 0.1215(7) 0.048(2) Uani 0.396(3) 1 d . U P A 3
C1C C 0.2254(4) -0.5518(17) -0.0247(9) 0.114(4) Uani 0.396(3) 1 d . U P A 3
H1G H 0.225030 -0.473654 -0.057612 0.171 Uiso 0.396(3) 1 calc R U P A 3
H1H H 0.235393 -0.634085 -0.043121 0.171 Uiso 0.396(3) 1 calc R U P A 3
H1I H 0.239908 -0.527000 0.021827 0.171 Uiso 0.396(3) 1 calc R U P A 3
C2C C 0.1549(4) -0.648(2) -0.0968(11) 0.105(5) Uani 0.396(3) 1 d . U P A 3
H2G H 0.130104 -0.653336 -0.094102 0.157 Uiso 0.396(3) 1 calc R U P A 3
H2H H 0.163128 -0.739753 -0.107904 0.157 Uiso 0.396(3) 1 calc R U P A 3
H2I H 0.157411 -0.581568 -0.134199 0.157 Uiso 0.396(3) 1 calc R U P A 3
C3C C 0.1881(5) -0.746(2) 0.0572(10) 0.094(4) Uani 0.396(3) 1 d . U P A 3
H3G H 0.205464 -0.715318 0.099213 0.141 Uiso 0.396(3) 1 calc R U P A 3
H3H H 0.196983 -0.828337 0.036825 0.141 Uiso 0.396(3) 1 calc R U P A 3
H3I H 0.165961 -0.768466 0.070736 0.141 Uiso 0.396(3) 1 calc R U P A 3
C4C C 0.1778(6) -0.189(3) -0.0190(12) 0.084(5) Uani 0.396(3) 1 d . U P A 3
H4G H 0.201727 -0.222176 -0.017726 0.126 Uiso 0.396(3) 1 calc R U P A 3
H4H H 0.178786 -0.095187 0.001363 0.126 Uiso 0.396(3) 1 calc R U P A 3
H4I H 0.164453 -0.186520 -0.068323 0.126 Uiso 0.396(3) 1 calc R U P A 3
C5C C 0.1068(4) -0.2670(12) 0.0157(9) 0.078(3) Uani 0.396(3) 1 d . U P A 3
H5G H 0.096690 -0.280954 -0.034986 0.117 Uiso 0.396(3) 1 calc R U P A 3
H5H H 0.104018 -0.169276 0.028121 0.117 Uiso 0.396(3) 1 calc R U P A 3
H5I H 0.094614 -0.326953 0.043722 0.117 Uiso 0.396(3) 1 calc R U P A 3
C6C C 0.2432(5) -0.228(2) 0.1555(13) 0.053(4) Uani 0.396(3) 1 d . U P A 3
H6G H 0.247779 -0.296337 0.120816 0.079 Uiso 0.396(3) 1 calc R U P A 3
H6H H 0.263094 -0.226048 0.196434 0.079 Uiso 0.396(3) 1 calc R U P A 3
H6I H 0.239987 -0.135648 0.133512 0.079 Uiso 0.396(3) 1 calc R U P A 3
C7C C 0.2122(7) -0.4438(17) 0.2339(12) 0.062(3) Uani 0.396(3) 1 d . U P A 3
H7G H 0.193342 -0.467380 0.258308 0.092 Uiso 0.396(3) 1 calc R U P A 3
H7H H 0.234426 -0.434224 0.268789 0.092 Uiso 0.396(3) 1 calc R U P A 3
H7I H 0.214333 -0.517999 0.200167 0.092 Uiso 0.396(3) 1 calc R U P A 3
C8C C 0.1896(7) -0.144(2) 0.2340(8) 0.071(5) Uani 0.396(3) 1 d . . P A 3
H8E H 0.170852 -0.182138 0.255900 0.085 Uiso 0.396(3) 1 calc R U P A 3
H8F H 0.210153 -0.128122 0.273636 0.085 Uiso 0.396(3) 1 calc R U P A 3
C9C C 0.1776(9) -0.005(3) 0.2086(18) 0.053(7) Uani 0.396(3) 1 d . . P A 3
H9E H 0.159191 -0.015990 0.164585 0.064 Uiso 0.396(3) 1 calc R U P A 3
H9F H 0.197536 0.045027 0.196070 0.064 Uiso 0.396(3) 1 calc R U P A 3
C10C C 0.1613(7) 0.093(3) 0.2655(14) 0.068(7) Uani 0.396(3) 1 d . . P A 3
H10E H 0.143324 0.039984 0.283809 0.082 Uiso 0.396(3) 1 calc R U P A 3
H10F H 0.180314 0.119885 0.306183 0.082 Uiso 0.396(3) 1 calc R U P A 3
C11C C 0.1456(8) 0.216(3) 0.2282(19) 0.068(6) Uani 0.396(3) 1 d . . P A 3
H11E H 0.131232 0.192206 0.180859 0.081 Uiso 0.396(3) 1 calc R U P A 3
H11F H 0.163844 0.284624 0.222614 0.081 Uiso 0.396(3) 1 calc R U P A 3
C12C C 0.1216(7) 0.275(3) 0.2798(19) 0.058(6) Uani 0.396(3) 1 d . . P A 3
H12E H 0.100631 0.214839 0.277028 0.070 Uiso 0.396(3) 1 calc R U P A 3
H12F H 0.135074 0.276360 0.329562 0.070 Uiso 0.396(3) 1 calc R U P A 3
O3C O 0.1106(4) 0.4191(16) 0.2553(6) 0.044(3) Uani 0.396(3) 1 d . U P A 3
N1 N -0.09456(8) -0.0077(4) 0.61941(14) 0.1254(12) Uani 1 1 d . . . . .
C13 C 0.08075(5) 0.47103(19) 0.27207(10) 0.0421(4) Uani 1 1 d . . . . .
C14 C 0.06462(5) 0.40674(19) 0.31963(10) 0.0411(4) Uani 1 1 d . . . . .
H14 H 0.071376 0.315303 0.336020 0.049 Uiso 1 1 calc R U . . .
C15 C 0.03776(4) 0.47788(18) 0.34417(9) 0.0369(4) Uani 1 1 d . . . . .
C16 C 0.02748(4) 0.60875(17) 0.31951(9) 0.0361(4) Uani 1 1 d . . . . .
H16 H 0.009618 0.655533 0.337054 0.043 Uiso 1 1 calc R U . . .
C17 C 0.04288(4) 0.67512(18) 0.26870(9) 0.0369(4) Uani 1 1 d . . . . .
C18 C 0.07119(4) 0.60819(19) 0.24727(9) 0.0404(4) Uani 1 1 d . . . . .
C19 C 0.09053(5) 0.6806(2) 0.20353(11) 0.0509(5) Uani 1 1 d . . . . .
H19 H 0.108434 0.633820 0.186114 0.061 Uiso 1 1 calc R U . . .
C20 C 0.08331(5) 0.8155(2) 0.18702(11) 0.0553(5) Uani 1 1 d . . . . .
H20 H 0.097780 0.864745 0.161546 0.066 Uiso 1 1 calc R U . . .
C21 C 0.05474(5) 0.8866(2) 0.20649(11) 0.0490(5) Uani 1 1 d . . . . .
C22 C 0.03183(5) 0.81261(18) 0.24079(9) 0.0408(4) Uani 1 1 d . . . . .
C23 C 0.000000 0.8810(3) 0.250000 0.0416(6) Uani 1 2 d S T P . .
C24 C 0.000000 1.0286(3) 0.250000 0.0519(7) Uani 1 2 d S T P . .
C25 C 0.02516(6) 1.1018(2) 0.22012(12) 0.0626(6) Uani 1 1 d . . . . .
H25 H 0.024621 1.200749 0.218349 0.075 Uiso 1 1 calc R U . . .
C26 C 0.04977(6) 1.0318(2) 0.19427(12) 0.0604(6) Uani 1 1 d . . . . .
H26 H 0.063870 1.080204 0.167682 0.072 Uiso 1 1 calc R U . . .
C27 C 0.02001(5) 0.41037(18) 0.39290(9) 0.0395(4) Uani 1 1 d . . . . .
C28 C 0.00364(5) 0.35410(19) 0.43041(10) 0.0442(4) Uani 1 1 d . . . . .
C29 C -0.01704(5) 0.2823(2) 0.47217(10) 0.0444(4) Uani 1 1 d . . . . .
C30 C -0.00199(6) 0.1853(2) 0.52238(11) 0.0513(5) Uani 1 1 d . . . . .
H30 H 0.022646 0.169244 0.531096 0.062 Uiso 1 1 calc R U . . .
C31 C -0.02216(6) 0.1112(2) 0.56010(11) 0.0578(5) Uani 1 1 d . . . . .
H31 H -0.011440 0.044121 0.594214 0.069 Uiso 1 1 calc R U . . .
C32 C -0.05758(6) 0.1344(3) 0.54839(11) 0.0614(6) Uani 1 1 d . . . . .
C33 C -0.07290(7) 0.2328(4) 0.49922(15) 0.0886(9) Uani 1 1 d . . . . .
H33 H -0.097465 0.249955 0.491544 0.106 Uiso 1 1 calc R U . . .
C34 C -0.05274(6) 0.3067(3) 0.46099(14) 0.0766(8) Uani 1 1 d . . . . .
H34 H -0.063471 0.374122 0.427083 0.092 Uiso 1 1 calc R U . . .
C35 C -0.07858(8) 0.0562(3) 0.58781(14) 0.0866(9) 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
Si1 O1 1.701(19) . ?
Si1 C3 1.75(3) . ?
Si1 C1 1.83(3) . ?
Si1 C2 1.90(3) . ?
Si2 O2 1.60(3) . ?
Si2 O1 1.69(2) . ?
Si2 C5 1.80(3) . ?
Si2 C4 1.80(3) . ?
Si3 O2 1.60(2) . ?
Si3 C7 1.81(3) . ?
Si3 C6 1.84(3) . ?
Si3 C8 2.01(2) . ?
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 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.57(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.38(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.58(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.49(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O3 1.50(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O3 C13 1.412(16) . ?
Si1B O1B 1.570(10) . ?
Si1B C1B 1.739(18) . ?
Si1B C3B 1.81(2) . ?
Si1B C2B 1.89(2) . ?
Si2B O1B 1.578(15) . ?
Si2B O2B 1.63(3) . ?
Si2B C4B 1.73(4) . ?
Si2B C5B 1.83(3) . ?
Si3B O2B 1.70(3) . ?
Si3B C6B 1.78(4) . ?
Si3B C8B 1.80(3) . ?
Si3B C7B 1.92(4) . ?
C1B H1D 0.9800 . ?
C1B H1E 0.9800 . ?
C1B H1F 0.9800 . ?
C2B H2D 0.9800 . ?
C2B H2E 0.9800 . ?
C2B H2F 0.9800 . ?
C3B H3D 0.9800 . ?
C3B H3E 0.9800 . ?
C3B H3F 0.9800 . ?
C4B H4D 0.9800 . ?
C4B H4E 0.9800 . ?
C4B H4F 0.9800 . ?
C5B H5D 0.9800 . ?
C5B H5E 0.9800 . ?
C5B H5F 0.9800 . ?
C6B H6D 0.9800 . ?
C6B H6E 0.9800 . ?
C6B H6F 0.9800 . ?
C7B H7D 0.9800 . ?
C7B H7E 0.9800 . ?
C7B H7F 0.9800 . ?
C8B C9B 1.59(4) . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9B C10B 1.48(7) . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C10B C11B 1.56(5) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.41(4) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B O3B 1.32(4) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
O3B C13 1.38(2) . ?
Si1C O1C 1.591(17) . ?
Si1C C2C 1.74(2) . ?
Si1C C1C 1.86(2) . ?
Si1C C3C 2.02(2) . ?
Si2C O1C 1.563(16) . ?
Si2C O2C 1.65(2) . ?
Si2C C5C 1.89(2) . ?
Si2C C4C 1.92(3) . ?
Si3C O2C 1.63(2) . ?
Si3C C8C 1.72(2) . ?
Si3C C7C 1.83(3) . ?
Si3C C6C 1.90(3) . ?
C1C H1G 0.9800 . ?
C1C H1H 0.9800 . ?
C1C H1I 0.9800 . ?
C2C H2G 0.9800 . ?
C2C H2H 0.9800 . ?
C2C H2I 0.9800 . ?
C3C H3G 0.9800 . ?
C3C H3H 0.9800 . ?
C3C H3I 0.9800 . ?
C4C H4G 0.9800 . ?
C4C H4H 0.9800 . ?
C4C H4I 0.9800 . ?
C5C H5G 0.9800 . ?
C5C H5H 0.9800 . ?
C5C H5I 0.9800 . ?
C6C H6G 0.9800 . ?
C6C H6H 0.9800 . ?
C6C H6I 0.9800 . ?
C7C H7G 0.9800 . ?
C7C H7H 0.9800 . ?
C7C H7I 0.9800 . ?
C8C C9C 1.46(3) . ?
C8C H8E 0.9900 . ?
C8C H8F 0.9900 . ?
C9C C10C 1.67(3) . ?
C9C H9E 0.9900 . ?
C9C H9F 0.9900 . ?
C10C C11C 1.45(3) . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C11C C12C 1.61(4) . ?
C11C H11E 0.9900 . ?
C11C H11F 0.9900 . ?
C12C O3C 1.49(3) . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
O3C C13 1.368(14) . ?
N1 C35 1.140(3) . ?
C13 C14 1.367(2) . ?
C13 C18 1.422(3) . ?
C14 C15 1.414(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(2) . ?
C15 C27 1.437(2) . ?
C16 C17 1.408(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.413(2) . ?
C17 C22 1.454(2) . ?
C18 C19 1.428(2) . ?
C19 C20 1.348(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.424(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.413(3) . ?
C21 C26 1.419(3) . ?
C22 C23 1.447(2) . ?
C23 C24 1.417(4) . ?
C24 C25 1.425(3) 2 ?
C24 C25 1.425(3) . ?
C25 C26 1.352(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.193(2) . ?
C28 C29 1.433(2) . ?
C29 C30 1.379(3) . ?
C29 C34 1.380(3) . ?
C30 C31 1.378(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.367(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(4) . ?
C32 C35 1.443(3) . ?
C33 C34 1.384(3) . ?
C33 H33 0.9500 . ?
C34 H34 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
O1 Si1 C3 103.0(11) . . ?
O1 Si1 C1 101.9(12) . . ?
C3 Si1 C1 120.2(13) . . ?
O1 Si1 C2 110.9(12) . . ?
C3 Si1 C2 113.4(14) . . ?
C1 Si1 C2 106.6(11) . . ?
O2 Si2 O1 95.3(11) . . ?
O2 Si2 C5 113.1(16) . . ?
O1 Si2 C5 114.4(12) . . ?
O2 Si2 C4 111.6(14) . . ?
O1 Si2 C4 106.5(13) . . ?
C5 Si2 C4 114.3(12) . . ?
O2 Si3 C7 101.1(15) . . ?
O2 Si3 C6 108.7(12) . . ?
C7 Si3 C6 114.5(16) . . ?
O2 Si3 C8 117.0(11) . . ?
C7 Si3 C8 105.8(12) . . ?
C6 Si3 C8 109.7(12) . . ?
Si2 O1 Si1 154.9(12) . . ?
Si3 O2 Si2 148.4(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 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 Si3 113.7(15) . . ?
C9 C8 H8A 108.8 . . ?
Si3 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
Si3 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C8 117(2) . . ?
C10 C9 H9A 108.1 . . ?
C8 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
C8 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C9 C10 C11 117(2) . . ?
C9 C10 H10A 108.0 . . ?
C11 C10 H10A 108.0 . . ?
C9 C10 H10B 108.0 . . ?
C11 C10 H10B 108.0 . . ?
H10A C10 H10B 107.2 . . ?
C12 C11 C10 109(2) . . ?
C12 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C11 C12 O3 102(3) . . ?
C11 C12 H12A 111.4 . . ?
O3 C12 H12A 111.4 . . ?
C11 C12 H12B 111.4 . . ?
O3 C12 H12B 111.4 . . ?
H12A C12 H12B 109.3 . . ?
C13 O3 C12 111.5(17) . . ?
O1B Si1B C1B 107.1(8) . . ?
O1B Si1B C3B 107.7(9) . . ?
C1B Si1B C3B 121.4(11) . . ?
O1B Si1B C2B 112.6(8) . . ?
C1B Si1B C2B 108.0(9) . . ?
C3B Si1B C2B 99.9(10) . . ?
O1B Si2B O2B 109.6(12) . . ?
O1B Si2B C4B 114.2(16) . . ?
O2B Si2B C4B 104.2(15) . . ?
O1B Si2B C5B 100.3(11) . . ?
O2B Si2B C5B 111.0(16) . . ?
C4B Si2B C5B 117.6(17) . . ?
O2B Si3B C6B 108(2) . . ?
O2B Si3B C8B 104(2) . . ?
C6B Si3B C8B 122(2) . . ?
O2B Si3B C7B 110.0(18) . . ?
C6B Si3B C7B 108(2) . . ?
C8B Si3B C7B 104.9(18) . . ?
Si1B O1B Si2B 148.5(10) . . ?
Si2B O2B Si3B 143.6(19) . . ?
Si1B C1B H1D 109.5 . . ?
Si1B C1B H1E 109.5 . . ?
H1D C1B H1E 109.5 . . ?
Si1B C1B H1F 109.5 . . ?
H1D C1B H1F 109.5 . . ?
H1E C1B H1F 109.5 . . ?
Si1B C2B H2D 109.5 . . ?
Si1B C2B H2E 109.5 . . ?
H2D C2B H2E 109.5 . . ?
Si1B C2B H2F 109.5 . . ?
H2D C2B H2F 109.5 . . ?
H2E C2B H2F 109.5 . . ?
Si1B C3B H3D 109.5 . . ?
Si1B C3B H3E 109.5 . . ?
H3D C3B H3E 109.5 . . ?
Si1B C3B H3F 109.5 . . ?
H3D C3B H3F 109.5 . . ?
H3E C3B H3F 109.5 . . ?
Si2B C4B H4D 109.5 . . ?
Si2B C4B H4E 109.5 . . ?
H4D C4B H4E 109.5 . . ?
Si2B C4B H4F 109.5 . . ?
H4D C4B H4F 109.5 . . ?
H4E C4B H4F 109.5 . . ?
Si2B C5B H5D 109.5 . . ?
Si2B C5B H5E 109.5 . . ?
H5D C5B H5E 109.5 . . ?
Si2B C5B H5F 109.5 . . ?
H5D C5B H5F 109.5 . . ?
H5E C5B H5F 109.5 . . ?
Si3B C6B H6D 109.5 . . ?
Si3B C6B H6E 109.5 . . ?
H6D C6B H6E 109.5 . . ?
Si3B C6B H6F 109.5 . . ?
H6D C6B H6F 109.5 . . ?
H6E C6B H6F 109.5 . . ?
Si3B C7B H7D 109.5 . . ?
Si3B C7B H7E 109.5 . . ?
H7D C7B H7E 109.5 . . ?
Si3B C7B H7F 109.5 . . ?
H7D C7B H7F 109.5 . . ?
H7E C7B H7F 109.5 . . ?
C9B C8B Si3B 113(2) . . ?
C9B C8B H8C 109.0 . . ?
Si3B C8B H8C 109.0 . . ?
C9B C8B H8D 109.0 . . ?
Si3B C8B H8D 109.0 . . ?
H8C C8B H8D 107.8 . . ?
C10B C9B C8B 108(3) . . ?
C10B C9B H9C 110.1 . . ?
C8B C9B H9C 110.1 . . ?
C10B C9B H9D 110.1 . . ?
C8B C9B H9D 110.1 . . ?
H9C C9B H9D 108.5 . . ?
C9B C10B C11B 120(3) . . ?
C9B C10B H10C 107.4 . . ?
C11B C10B H10C 107.4 . . ?
C9B C10B H10D 107.4 . . ?
C11B C10B H10D 107.4 . . ?
H10C C10B H10D 107.0 . . ?
C12B C11B C10B 124(2) . . ?
C12B C11B H11C 106.3 . . ?
C10B C11B H11C 106.3 . . ?
C12B C11B H11D 106.3 . . ?
C10B C11B H11D 106.3 . . ?
H11C C11B H11D 106.4 . . ?
O3B C12B C11B 119(2) . . ?
O3B C12B H12C 107.6 . . ?
C11B C12B H12C 107.6 . . ?
O3B C12B H12D 107.6 . . ?
C11B C12B H12D 107.6 . . ?
H12C C12B H12D 107.1 . . ?
C12B O3B C13 116(2) . . ?
O1C Si1C C2C 105.0(12) . . ?
O1C Si1C C1C 116.5(10) . . ?
C2C Si1C C1C 109.7(11) . . ?
O1C Si1C C3C 112.6(11) . . ?
C2C Si1C C3C 111.6(12) . . ?
C1C Si1C C3C 101.7(10) . . ?
O1C Si2C O2C 118.1(11) . . ?
O1C Si2C C5C 107.3(10) . . ?
O2C Si2C C5C 102.0(11) . . ?
O1C Si2C C4C 107.7(13) . . ?
O2C Si2C C4C 113.4(13) . . ?
C5C Si2C C4C 107.7(10) . . ?
O2C Si3C C8C 99.3(15) . . ?
O2C Si3C C7C 114.0(15) . . ?
C8C Si3C C7C 115.9(14) . . ?
O2C Si3C C6C 113.5(13) . . ?
C8C Si3C C6C 108.7(15) . . ?
C7C Si3C C6C 105.6(15) . . ?
Si2C O1C Si1C 152.8(10) . . ?
Si3C O2C Si2C 140.9(12) . . ?
Si1C C1C H1G 109.5 . . ?
Si1C C1C H1H 109.5 . . ?
H1G C1C H1H 109.5 . . ?
Si1C C1C H1I 109.5 . . ?
H1G C1C H1I 109.5 . . ?
H1H C1C H1I 109.5 . . ?
Si1C C2C H2G 109.5 . . ?
Si1C C2C H2H 109.5 . . ?
H2G C2C H2H 109.5 . . ?
Si1C C2C H2I 109.5 . . ?
H2G C2C H2I 109.5 . . ?
H2H C2C H2I 109.5 . . ?
Si1C C3C H3G 109.5 . . ?
Si1C C3C H3H 109.5 . . ?
H3G C3C H3H 109.5 . . ?
Si1C C3C H3I 109.5 . . ?
H3G C3C H3I 109.5 . . ?
H3H C3C H3I 109.5 . . ?
Si2C C4C H4G 109.5 . . ?
Si2C C4C H4H 109.5 . . ?
H4G C4C H4H 109.5 . . ?
Si2C C4C H4I 109.5 . . ?
H4G C4C H4I 109.5 . . ?
H4H C4C H4I 109.5 . . ?
Si2C C5C H5G 109.5 . . ?
Si2C C5C H5H 109.5 . . ?
H5G C5C H5H 109.5 . . ?
Si2C C5C H5I 109.5 . . ?
H5G C5C H5I 109.5 . . ?
H5H C5C H5I 109.5 . . ?
Si3C C6C H6G 109.5 . . ?
Si3C C6C H6H 109.5 . . ?
H6G C6C H6H 109.5 . . ?
Si3C C6C H6I 109.5 . . ?
H6G C6C H6I 109.5 . . ?
H6H C6C H6I 109.5 . . ?
Si3C C7C H7G 109.5 . . ?
Si3C C7C H7H 109.5 . . ?
H7G C7C H7H 109.5 . . ?
Si3C C7C H7I 109.5 . . ?
H7G C7C H7I 109.5 . . ?
H7H C7C H7I 109.5 . . ?
C9C C8C Si3C 127.8(17) . . ?
C9C C8C H8E 105.3 . . ?
Si3C C8C H8E 105.3 . . ?
C9C C8C H8F 105.3 . . ?
Si3C C8C H8F 105.3 . . ?
H8E C8C H8F 106.0 . . ?
C8C C9C C10C 116(2) . . ?
C8C C9C H9E 108.3 . . ?
C10C C9C H9E 108.3 . . ?
C8C C9C H9F 108.3 . . ?
C10C C9C H9F 108.3 . . ?
H9E C9C H9F 107.4 . . ?
C11C C10C C9C 108(2) . . ?
C11C C10C H10E 110.0 . . ?
C9C C10C H10E 110.0 . . ?
C11C C10C H10F 110.0 . . ?
C9C C10C H10F 110.0 . . ?
H10E C10C H10F 108.4 . . ?
C10C C11C C12C 103(2) . . ?
C10C C11C H11E 111.2 . . ?
C12C C11C H11E 111.2 . . ?
C10C C11C H11F 111.2 . . ?
C12C C11C H11F 111.2 . . ?
H11E C11C H11F 109.2 . . ?
O3C C12C C11C 107(2) . . ?
O3C C12C H12E 110.3 . . ?
C11C C12C H12E 110.3 . . ?
O3C C12C H12F 110.3 . . ?
C11C C12C H12F 110.3 . . ?
H12E C12C H12F 108.6 . . ?
C13 O3C C12C 117.5(15) . . ?
C14 C13 O3C 122.2(6) . . ?
C14 C13 O3B 125.4(11) . . ?
C14 C13 O3 123.3(7) . . ?
C14 C13 C18 121.24(16) . . ?
O3C C13 C18 115.6(6) . . ?
O3B C13 C18 113.4(11) . . ?
O3 C13 C18 114.4(7) . . ?
C13 C14 C15 119.23(16) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 120.48(15) . . ?
C16 C15 C27 119.62(15) . . ?
C14 C15 C27 119.84(16) . . ?
C15 C16 C17 121.30(16) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C18 118.40(15) . . ?
C16 C17 C22 122.13(16) . . ?
C18 C17 C22 119.39(15) . . ?
C17 C18 C13 119.08(15) . . ?
C17 C18 C19 119.81(17) . . ?
C13 C18 C19 121.06(17) . . ?
C20 C19 C18 119.82(19) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 122.19(18) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C22 C21 C26 119.6(2) . . ?
C22 C21 C20 119.47(17) . . ?
C26 C21 C20 120.87(19) . . ?
C21 C22 C23 118.34(17) . . ?
C21 C22 C17 117.61(17) . . ?
C23 C22 C17 123.93(16) . . ?
C24 C23 C22 116.96(11) . 2 ?
C24 C23 C22 116.96(11) . . ?
C22 C23 C22 126.1(2) 2 . ?
C23 C24 C25 119.51(13) . 2 ?
C23 C24 C25 119.51(13) . . ?
C25 C24 C25 121.0(3) 2 . ?
C26 C25 C24 120.64(19) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C21 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C28 C27 C15 176.4(2) . . ?
C27 C28 C29 176.9(2) . . ?
C30 C29 C34 118.95(18) . . ?
C30 C29 C28 120.96(18) . . ?
C34 C29 C28 120.06(19) . . ?
C31 C30 C29 121.0(2) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C30 119.9(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 119.7(2) . . ?
C31 C32 C35 119.7(2) . . ?
C33 C32 C35 120.6(2) . . ?
C32 C33 C34 120.4(2) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 119.9(2) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
N1 C35 C32 178.4(4) . . ?

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
O2 Si2 O1 Si1 102(3) . . . . ?
C5 Si2 O1 Si1 -16(4) . . . . ?
C4 Si2 O1 Si1 -143(3) . . . . ?
C3 Si1 O1 Si2 -70(3) . . . . ?
C1 Si1 O1 Si2 165(3) . . . . ?
C2 Si1 O1 Si2 52(3) . . . . ?
C7 Si3 O2 Si2 -135(2) . . . . ?
C6 Si3 O2 Si2 -14(3) . . . . ?
C8 Si3 O2 Si2 111(2) . . . . ?
O1 Si2 O2 Si3 87(2) . . . . ?
C5 Si2 O2 Si3 -154(2) . . . . ?
C4 Si2 O2 Si3 -23(3) . . . . ?
Si3 C8 C9 C10 152(2) . . . . ?
C8 C9 C10 C11 -179(2) . . . . ?
C9 C10 C11 C12 -173(2) . . . . ?
C10 C11 C12 O3 -167.5(17) . . . . ?
C11 C12 O3 C13 175.4(15) . . . . ?
C1B Si1B O1B Si2B 64(2) . . . . ?
C3B Si1B O1B Si2B -163.8(18) . . . . ?
C2B Si1B O1B Si2B -55(2) . . . . ?
O2B Si2B O1B Si1B -125.7(17) . . . . ?
C4B Si2B O1B Si1B -9(3) . . . . ?
C5B Si2B O1B Si1B 117.5(19) . . . . ?
O1B Si2B O2B Si3B 24(3) . . . . ?
C4B Si2B O2B Si3B -99(3) . . . . ?
C5B Si2B O2B Si3B 134(3) . . . . ?
C6B Si3B O2B Si2B 59(3) . . . . ?
C8B Si3B O2B Si2B -171(2) . . . . ?
C7B Si3B O2B Si2B -59(3) . . . . ?
O2B Si3B C8B C9B -49(3) . . . . ?
C6B Si3B C8B C9B 72(3) . . . . ?
C7B Si3B C8B C9B -164.4(19) . . . . ?
Si3B C8B C9B C10B 179(3) . . . . ?
C8B C9B C10B C11B -176(3) . . . . ?
C9B C10B C11B C12B 144(3) . . . . ?
C10B C11B C12B O3B -178(3) . . . . ?
C11B C12B O3B C13 -175(2) . . . . ?
O2C Si2C O1C Si1C -80(3) . . . . ?
C5C Si2C O1C Si1C 166(2) . . . . ?
C4C Si2C O1C Si1C 50(3) . . . . ?
C2C Si1C O1C Si2C -133(2) . . . . ?
C1C Si1C O1C Si2C -12(3) . . . . ?
C3C Si1C O1C Si2C 105(2) . . . . ?
C8C Si3C O2C Si2C 142(2) . . . . ?
C7C Si3C O2C Si2C -94(3) . . . . ?
C6C Si3C O2C Si2C 26(3) . . . . ?
O1C Si2C O2C Si3C 71(3) . . . . ?
C5C Si2C O2C Si3C -171(2) . . . . ?
C4C Si2C O2C Si3C -56(3) . . . . ?
O2C Si3C C8C C9C -53(3) . . . . ?
C7C Si3C C8C C9C -175(3) . . . . ?
C6C Si3C C8C C9C 66(3) . . . . ?
Si3C C8C C9C C10C 170(2) . . . . ?
C8C C9C C10C C11C -171(3) . . . . ?
C9C C10C C11C C12C 164(2) . . . . ?
C10C C11C C12C O3C 167(2) . . . . ?
C11C C12C O3C C13 156.5(18) . . . . ?
C12C O3C C13 C14 11.7(18) . . . . ?
C12C O3C C13 C18 -179.5(15) . . . . ?
C12B O3B C13 C14 -4(3) . . . . ?
C12B O3B C13 C18 177(2) . . . . ?
C12 O3 C13 C14 -33.3(17) . . . . ?
C12 O3 C13 C18 158.1(13) . . . . ?
O3C C13 C14 C15 168.7(6) . . . . ?
O3B C13 C14 C15 -178.6(15) . . . . ?
O3 C13 C14 C15 -167.4(8) . . . . ?
C18 C13 C14 C15 0.4(3) . . . . ?
C13 C14 C15 C16 1.3(3) . . . . ?
C13 C14 C15 C27 178.56(17) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
C27 C15 C16 C17 -176.39(16) . . . . ?
C15 C16 C17 C18 -4.7(2) . . . . ?
C15 C16 C17 C22 178.69(16) . . . . ?
C16 C17 C18 C13 6.3(2) . . . . ?
C22 C17 C18 C13 -176.99(16) . . . . ?
C16 C17 C18 C19 -171.36(16) . . . . ?
C22 C17 C18 C19 5.4(3) . . . . ?
C14 C13 C18 C17 -4.3(3) . . . . ?
O3C C13 C18 C17 -173.2(6) . . . . ?
O3B C13 C18 C17 174.8(14) . . . . ?
O3 C13 C18 C17 164.6(7) . . . . ?
C14 C13 C18 C19 173.32(18) . . . . ?
O3C C13 C18 C19 4.3(6) . . . . ?
O3B C13 C18 C19 -7.6(14) . . . . ?
O3 C13 C18 C19 -17.8(7) . . . . ?
C17 C18 C19 C20 4.7(3) . . . . ?
C13 C18 C19 C20 -172.93(19) . . . . ?
C18 C19 C20 C21 -5.7(3) . . . . ?
C19 C20 C21 C22 -3.6(3) . . . . ?
C19 C20 C21 C26 174.0(2) . . . . ?
C26 C21 C22 C23 11.9(3) . . . . ?
C20 C21 C22 C23 -170.46(16) . . . . ?
C26 C21 C22 C17 -164.33(18) . . . . ?
C20 C21 C22 C17 13.3(3) . . . . ?
C16 C17 C22 C21 162.40(16) . . . . ?
C18 C17 C22 C21 -14.2(2) . . . . ?
C16 C17 C22 C23 -13.6(3) . . . . ?
C18 C17 C22 C23 169.82(15) . . . . ?
C21 C22 C23 C24 -23.76(17) . . . . ?
C17 C22 C23 C24 152.19(13) . . . . ?
C21 C22 C23 C22 156.24(17) . . . 2 ?
C17 C22 C23 C22 -27.81(13) . . . 2 ?
C22 C23 C24 C25 19.27(13) 2 . . 2 ?
C22 C23 C24 C25 -160.73(13) . . . 2 ?
C22 C23 C24 C25 -160.74(13) 2 . . . ?
C22 C23 C24 C25 19.27(13) . . . . ?
C23 C24 C25 C26 -2.5(2) . . . . ?
C25 C24 C25 C26 177.5(2) 2 . . . ?
C24 C25 C26 C21 -10.2(3) . . . . ?
C22 C21 C26 C25 5.3(3) . . . . ?
C20 C21 C26 C25 -172.3(2) . . . . ?
C34 C29 C30 C31 1.3(3) . . . . ?
C28 C29 C30 C31 -176.77(19) . . . . ?
C29 C30 C31 C32 -0.6(3) . . . . ?
C30 C31 C32 C33 -0.5(4) . . . . ?
C30 C31 C32 C35 179.7(2) . . . . ?
C31 C32 C33 C34 0.9(4) . . . . ?
C35 C32 C33 C34 -179.4(3) . . . . ?
C30 C29 C34 C33 -0.9(4) . . . . ?
C28 C29 C34 C33 177.2(2) . . . . ?
C32 C33 C34 C29 -0.2(5) . . . . ?

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

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


