# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_str1229lt150kcu50mm_auto
_database_code_depnum_ccdc_archive 'CCDC 2450035'
loop_
_audit_author_name
_audit_author_address
'Vladimir Nesterov'
;University of North Texas
United States of America
;
_audit_update_record             
;
2025-05-10 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_audit_creation_date             2023-02-13
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H22'
_chemical_formula_sum            'C38 H22'
_chemical_formula_weight         478.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H22'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.21884(11)
_cell_length_b                   8.77359(18)
_cell_length_c                   26.1039(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.0277(18)
_cell_angle_gamma                90
_cell_volume                     1194.50(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5787
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      80.5350
_cell_measurement_theta_min      3.3870
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark bronze'
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            8458
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         81.025
_diffrn_reflns_theta_min         3.388
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00 -12.00   0.50    0.58    --    0.00  85.00 -12.00   52
  2  ω    -14.00  11.00   0.50    0.58    --    0.00 -85.00-131.00   50
  3  ω      8.00  43.00   0.50    0.58    --    0.00  85.00 -12.00   70
  4  ω   -103.00 -20.00   0.50    2.34    --  -64.25  85.00 -12.00  166
  5  ω   -137.00-112.00   0.50    2.34    --  -64.25 -85.00-131.00   50
  6  ω    102.00 147.00   0.50    2.34    --   64.25  85.00 -12.00   90
  7  ω   -118.00 -91.00   0.50    2.34    -- -103.75  85.00 -12.00   54
  8  ω    146.00 172.00   0.50    2.34    --  125.25  85.00 -12.00   52
  9  ω    115.00 140.00   0.50    2.34    --  125.25  85.00 -12.00   50
 10  ω     96.00 133.00   0.50    2.34    --  125.25 -85.00-131.00   74
 11  ω    -88.00 -42.00   0.50    0.58    --    0.00 178.00  90.00   92
 12  ω      2.00  27.00   0.50    0.58    --    0.00 -99.00 -30.00   50
 13  ω   -103.00 -78.00   0.50    2.34    --  -64.25-125.00  30.00   50
 14  ω   -144.00 -91.00   0.50    2.34    --  -64.25 -77.00 150.00  106
 15  ω    -25.00  15.00   0.50    2.34    --   64.25 -19.00  90.00   80
 16  ω    -24.00  15.00   0.50    2.34    --   64.25 -19.00-120.00   78
 17  ω    -24.00  13.00   0.50    2.34    --   64.25 -19.00 -30.00   74
 18  ω    -18.00  16.00   0.50    2.34    --   64.25 -19.00 120.00   68
 19  ω     20.00  45.00   0.50    2.34    --   64.25 -85.00-131.00   50
 20  ω   -146.00 -87.00   0.50    2.34    -- -103.75 -37.00 -90.00  118
 21  ω   -152.00-127.00   0.50    2.34    -- -103.75 -85.00-131.00   50
 22  ω     90.00 121.00   0.50    2.34    --  125.25  50.00 -60.00   62
 23  ω     45.00  95.00   0.50    2.34    --  125.25 -77.00-180.00  100
 24  ω    141.00 166.00   0.50    2.34    --  125.25  50.00 -60.00   50
 25  ω    116.00 168.00   0.50    2.34    --  125.25  77.00  90.00  104
 26  ω    139.00 164.00   0.50    2.34    --  125.25  63.00   0.00   50
 27  ω     88.00 145.00   0.50    2.34    --  125.25 178.00 -90.00  114
 28  ω     86.00 166.00   0.50    2.34    --  125.25  37.00  90.00  160
 29  ω     86.00 136.00   0.50    2.34    --  125.25  37.00   0.00  100
 30  ω     48.00  97.00   0.50    2.34    --  125.25-111.00 -30.00   98
 31  ω     56.00  81.00   0.50    2.34    --  125.25 -77.00-150.00   50
 32  ω     76.00 104.00   0.50    2.34    --  125.25 -91.00   0.00   56
 33  ω     97.00 178.00   0.50    2.34    --  125.25  50.00 120.00  162
 34  ω    139.00 165.00   0.50    2.34    --  125.25  77.00-120.00   52
 35  ω     46.00  71.00   0.50    2.34    --  125.25 -86.00  89.51   50
 36  ω    113.00 164.00   0.50    2.34    --  125.25 -86.00  89.51  102
 37  ω     90.00 142.00   0.50    2.34    --  125.25  37.00-180.00  104
 38  ω     63.00  89.00   0.50    2.34    --  125.25 -77.00 -90.00   52
 39  ω     45.00  70.00   0.50    2.34    --  125.25 -77.00  30.00   50
 40  ω     84.00 109.00   0.50    2.34    --  125.25-111.00-150.00   50
 41  ω    125.00 150.00   0.50    2.34    --  125.25  37.00 120.00   50
 42  ω     93.00 118.00   0.50    2.34    --  125.25  77.00-180.00   50
 43  ω     75.00 137.00   0.50    2.34    --  125.25 178.00  90.00  124
 44  ω     42.00  67.00   0.50    2.34    --  125.25 -91.00  90.00   50
 45  ω     54.00  79.00   0.50    2.34    --  125.25-111.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0029260000
_diffrn_orient_matrix_UB_12      0.0489995000
_diffrn_orient_matrix_UB_13      -0.0566778000
_diffrn_orient_matrix_UB_21      0.1409716000
_diffrn_orient_matrix_UB_22      -0.1479427000
_diffrn_orient_matrix_UB_23      -0.0137961000
_diffrn_orient_matrix_UB_31      -0.2594900000
_diffrn_orient_matrix_UB_32      -0.0809298000
_diffrn_orient_matrix_UB_33      -0.0092318000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2308
_reflns_number_total             2614
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2614
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+0.6048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1179
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8432(2) -0.03528(15) 0.45555(5) 0.0246(3) Uani 1 1 d . . . . .
C2 C 0.6835(3) -0.07215(16) 0.41268(5) 0.0265(3) Uani 1 1 d . . . . .
H2 H 0.708410 -0.021088 0.381152 0.032 Uiso 1 1 calc R U . . .
C3 C 0.4914(3) -0.18058(15) 0.41510(5) 0.0264(3) Uani 1 1 d . . . . .
C4 C 0.3288(3) -0.21869(17) 0.37177(5) 0.0310(3) Uani 1 1 d . . . . .
H4 H 0.350618 -0.167848 0.340089 0.037 Uiso 1 1 calc R U . . .
C5 C 0.1435(3) -0.32650(18) 0.37523(6) 0.0345(3) Uani 1 1 d . . . . .
H5 H 0.037024 -0.349884 0.346021 0.041 Uiso 1 1 calc R U . . .
C6 C 0.1071(3) -0.40492(17) 0.42221(6) 0.0345(3) Uani 1 1 d . . . . .
H6 H -0.022137 -0.480788 0.423978 0.041 Uiso 1 1 calc R U . . .
C7 C 0.2559(3) -0.37197(17) 0.46443(6) 0.0311(3) Uani 1 1 d . . . . .
H7 H 0.229067 -0.424932 0.495527 0.037 Uiso 1 1 calc R U . . .
C8 C 0.4528(3) -0.25857(15) 0.46284(5) 0.0265(3) Uani 1 1 d . . . . .
C9 C 0.6052(3) -0.22111(15) 0.50551(5) 0.0264(3) Uani 1 1 d . . . . .
H9 H 0.576651 -0.271255 0.537055 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8010(2) -0.11109(15) 0.50362(5) 0.0247(3) Uani 1 1 d . . . . .
C11 C 1.0429(2) 0.07394(15) 0.45246(5) 0.0248(3) Uani 1 1 d . . . . .
C12 C 1.0930(3) 0.14675(16) 0.40501(5) 0.0268(3) Uani 1 1 d . . . . .
C13 C 1.1522(3) 0.21079(16) 0.36657(5) 0.0286(3) Uani 1 1 d . . . . .
C14 C 1.2375(3) 0.29712(15) 0.32375(5) 0.0261(3) Uani 1 1 d . . . . .
C15 C 1.4595(3) 0.38500(19) 0.32920(6) 0.0349(3) Uani 1 1 d . . . . .
H15 H 1.558096 0.382094 0.360482 0.042 Uiso 1 1 calc R U . . .
C16 C 1.5376(3) 0.47644(19) 0.28942(6) 0.0371(4) Uani 1 1 d . . . . .
H16 H 1.688477 0.536385 0.293617 0.045 Uiso 1 1 calc R U . . .
C17 C 1.3963(3) 0.48069(17) 0.24356(6) 0.0340(3) Uani 1 1 d . . . . .
H17 H 1.448168 0.544827 0.216495 0.041 Uiso 1 1 calc R U . . .
C18 C 1.1796(3) 0.39136(19) 0.23729(6) 0.0361(3) Uani 1 1 d . . . . .
H18 H 1.084427 0.393001 0.205592 0.043 Uiso 1 1 calc R U . . .
C19 C 1.0998(3) 0.29933(17) 0.27681(5) 0.0319(3) Uani 1 1 d . . . . .
H19 H 0.951300 0.237632 0.272010 0.038 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4089(18) . ?
C1 C10 1.4441(18) . ?
C1 C11 1.4201(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.3854(19) . ?
C3 C4 1.4295(19) . ?
C3 C8 1.4420(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.358(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.425(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.357(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.4318(19) . ?
C8 C9 1.3851(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.4080(19) . ?
C10 C11 1.4207(18) 3_756 ?
C11 C12 1.4261(18) . ?
C12 C13 1.200(2) . ?
C13 C14 1.4343(18) . ?
C14 C15 1.395(2) . ?
C14 C19 1.3986(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(2) . ?
C19 H19 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
C2 C1 C10 118.72(12) . . ?
C2 C1 C11 121.63(12) . . ?
C11 C1 C10 119.66(12) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.02(12) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 122.34(13) . . ?
C2 C3 C8 119.26(12) . . ?
C4 C3 C8 118.41(12) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.95(13) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.71(14) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.43(14) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.01(14) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C3 118.49(13) . . ?
C9 C8 C3 119.25(12) . . ?
C9 C8 C7 122.26(13) . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.10(12) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C1 118.64(12) . . ?
C9 C10 C11 121.69(12) . 3_756 ?
C11 C10 C1 119.67(12) 3_756 . ?
C1 C11 C10 120.66(12) . 3_756 ?
C1 C11 C12 120.61(12) . . ?
C10 C11 C12 118.72(12) 3_756 . ?
C13 C12 C11 175.29(15) . . ?
C12 C13 C14 174.45(15) . . ?
C15 C14 C13 119.48(12) . . ?
C15 C14 C19 118.75(13) . . ?
C19 C14 C13 121.74(13) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.61(13) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.15(14) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.75(13) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.60(14) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.10(13) . . ?
C18 C19 H19 119.9 . . ?

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
C1 C2 C3 C4 -179.95(13) . . . . ?
C1 C2 C3 C8 0.0(2) . . . . ?
C2 C1 C10 C9 1.23(18) . . . . ?
C2 C1 C10 C11 -179.02(12) . . . 3_756 ?
C2 C1 C11 C10 179.00(12) . . . 3_756 ?
C2 C1 C11 C12 -1.94(19) . . . . ?
C2 C3 C4 C5 179.41(14) . . . . ?
C2 C3 C8 C7 -179.05(12) . . . . ?
C2 C3 C8 C9 1.33(19) . . . . ?
C3 C4 C5 C6 -0.2(2) . . . . ?
C3 C8 C9 C10 -1.3(2) . . . . ?
C4 C3 C8 C7 0.86(19) . . . . ?
C4 C3 C8 C9 -178.76(12) . . . . ?
C4 C5 C6 C7 0.6(2) . . . . ?
C5 C6 C7 C8 -0.2(2) . . . . ?
C6 C7 C8 C3 -0.5(2) . . . . ?
C6 C7 C8 C9 179.10(14) . . . . ?
C7 C8 C9 C10 179.07(13) . . . . ?
C8 C3 C4 C5 -0.5(2) . . . . ?
C8 C9 C10 C1 0.0(2) . . . . ?
C8 C9 C10 C11 -179.71(12) . . . 3_756 ?
C10 C1 C2 C3 -1.2(2) . . . . ?
C10 C1 C11 C10 -1.0(2) . . . 3_756 ?
C10 C1 C11 C12 178.06(12) . . . . ?
C11 C1 C2 C3 178.77(12) . . . . ?
C11 C1 C10 C9 -178.77(12) . . . . ?
C11 C1 C10 C11 1.0(2) . . . 3_756 ?
C13 C14 C15 C16 -176.13(14) . . . . ?
C13 C14 C19 C18 176.04(14) . . . . ?
C14 C15 C16 C17 -0.4(2) . . . . ?
C15 C14 C19 C18 -2.1(2) . . . . ?
C15 C16 C17 C18 -1.1(2) . . . . ?
C16 C17 C18 C19 1.1(2) . . . . ?
C17 C18 C19 C14 0.5(2) . . . . ?
C19 C14 C15 C16 2.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.337
_oxdiff_exptl_absorpt_empirical_full_min 0.649
####################################################################### 
# 
# 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_str1354lt100kcu34mm_auto
_database_code_depnum_ccdc_archive 'CCDC 2450036'
loop_
_audit_author_name
_audit_author_address
'Vladimir N. Nesterov'
;University of North Texas
United States of America
;
_audit_update_record             
;
2025-05-10 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_audit_creation_date             2023-10-11
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H58 Si2'
_chemical_formula_sum            'C54 H58 Si2'
_chemical_formula_weight         763.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H58 Si2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.37650(10)
_cell_length_b                   14.9634(2)
_cell_length_c                   17.9969(2)
_cell_angle_alpha                89.4420(10)
_cell_angle_beta                 85.3650(10)
_cell_angle_gamma                79.8720(10)
_cell_volume                     2213.31(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22129
_cell_measurement_temperature    102(3)
_cell_measurement_theta_max      79.9940
_cell_measurement_theta_min      2.5080
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.91a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic intense black'
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48900
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.448
_diffrn_reflns_theta_min         2.463
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      102(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00 -14.00   0.50    3.00    --  -47.07 129.00  -9.00  152
  2  ω    -99.00 -21.00   0.50    3.00    --  -47.07 141.00 162.00  156
  3  ω   -120.00 -62.00   0.50    3.00    --  -47.07-141.00 104.00  116
  4  ω   -119.00 -70.00   0.50    3.00    --  -47.07-129.00 -83.00   98
  5  ω     42.00 105.00   0.50    3.00    --   47.07-141.00 104.00  126
  6  ω     36.00  97.00   0.50    3.00    --   47.07-129.00 -83.00  122
  7  ω   -156.00 -62.00   0.50   10.00    --  -91.75-141.00 104.00  188
  8  ω    -80.00 -54.00   0.50   10.00    --  -91.75 129.00  -9.00   52
  9  ω    -84.00 -59.00   0.50   10.00    --  -91.75 141.00 162.00   50
 10  ω   -141.00-116.00   0.50   10.00    --  -91.75-129.00 -83.00   50
 11  ω     90.00 115.00   0.50   10.00    --  113.25-129.00 -83.00   50
 12  ω    104.00 129.00   0.50   10.00    --  113.25 141.00 162.00   50
 13  ω     93.00 124.00   0.50   10.00    --  113.25-141.00 104.00   62
 14  ω    114.00 140.00   0.50   10.00    --  113.25 129.00  -9.00   52
 15  ω   -116.00 -79.00   0.50    3.00    --  -47.07-125.00 -90.00   74
 16  ω   -111.00 -86.00   0.50    3.00    --  -47.07 -77.00  60.00   50
 17  ω   -119.00 -85.00   0.50    3.00    --  -47.07 -77.00-180.00   68
 18  ω   -120.00 -85.00   0.50    3.00    --  -47.07 -77.00 120.00   70
 19  ω   -120.00 -87.00   0.50    3.00    --  -47.07 -77.00 -90.00   66
 20  ω   -118.00 -85.00   0.50    3.00    --  -47.07 -77.00-150.00   66
 21  ω   -112.00 -86.00   0.50    3.00    --  -47.07 -77.00  30.00   52
 22  ω   -118.00 -92.00   0.50    3.00    --  -47.07 -77.00 -30.00   52
 23  ω    -16.00  15.00   0.50    3.00    --   47.07 -19.00-180.00   62
 24  ω    -44.00 -18.00   0.50   10.00    --  -91.75  30.00-180.00   52
 25  ω    -43.00 -18.00   0.50   10.00    --  -91.75  30.00   0.00   50
 26  ω   -163.00-123.00   0.50   10.00    --  -91.75 -53.00 -20.37   80
 27  ω   -115.00 -79.00   0.50   10.00    --  -91.75 -53.00 -20.37   72
 28  ω     91.00 178.00   0.50   10.00    --  113.25  77.00   0.00  174
 29  ω    142.00 173.00   0.50   10.00    --  113.25  45.00 120.00   62
 30  ω     42.00  73.00   0.50   10.00    --  113.25 -77.00  60.00   62
 31  ω     65.00  96.00   0.50   10.00    --  113.25 -94.00 150.00   62
 32  ω     87.00 112.00   0.50   10.00    --  113.25-125.00 -30.00   50
 33  ω     63.00  91.00   0.50   10.00    --  113.25 -77.00 150.00   56
 34  ω     42.00  71.00   0.50   10.00    --  113.25 -77.00  90.00   58
 35  ω     52.00  77.00   0.50   10.00    --  113.25-125.00 -30.00   50
 36  ω     73.00 112.00   0.50   10.00    --  113.25-125.00 120.00   78
 37  ω     76.00 107.00   0.50   10.00    --  113.25 -94.00  60.00   62
 38  ω    140.00 178.00   0.50   10.00    --  113.25  45.00-150.00   76
 39  ω     41.00  75.00   0.50   10.00    --  113.25 -77.00-180.00   68
 40  ω     47.00  75.00   0.50   10.00    --  113.25 -94.00 -90.00   56
 41  ω    120.00 146.00   0.50   10.00    --  113.25  45.00  60.00   52
 42  ω     77.00 112.00   0.50   10.00    --  113.25-125.00   0.00   70
 43  ω    119.00 145.00   0.50   10.00    --  113.25  61.00 120.00   52
 44  ω    136.00 175.00   0.50   10.00    --  113.25 125.00 120.00   78
 45  ω     44.00  93.00   0.50   10.00    --  113.25 -77.00-120.00   98
 46  ω     42.00  67.00   0.50   10.00    --  113.25 -94.00-180.00   50
 47  ω    126.00 178.00   0.50   10.00    --  113.25  45.00 -60.00  104
 48  ω    116.00 146.00   0.50   10.00    --  113.25  61.00 -30.00   60
 49  ω    136.00 162.00   0.50   10.00    --  113.25  61.00 150.00   52
 50  ω     44.00 102.00   0.50   10.00    --  113.25-125.00  90.00  116
 51  ω     73.00 104.00   0.50   10.00    --  113.25 -94.00-150.00   62
 52  ω     70.00 111.00   0.50   10.00    --  113.25-125.00  30.00   82
 53  ω    115.00 157.00   0.50   10.00    --  113.25  45.00  90.00   84
 54  ω    117.00 160.00   0.50   10.00    --  113.25  30.00 -30.00   86
 55  ω     98.00 153.00   0.50   10.00    --  113.25  61.00  60.00  110
 56  ω     82.00 107.00   0.50   10.00    --  113.25 -94.00-180.00   50
 57  ω     80.00 106.00   0.50   10.00    --  113.25 -94.00-120.00   52
 58  ω    122.00 162.00   0.50   10.00    --  113.25  45.00   0.00   80
 59  ω    103.00 170.00   0.50   10.00    --  113.25  15.00 -60.00  134
 60  ω     48.00  74.00   0.50   10.00    --  113.25 -94.00  60.00   52
 61  ω    139.00 165.00   0.50   10.00    --  113.25 125.00 -30.00   52
 62  ω    107.00 134.00   0.50   10.00    --  113.25  45.00-150.00   54
 63  ω    106.00 137.00   0.50   10.00    --  113.25 -80.00  98.42   62
 64  ω    136.00 162.00   0.50   10.00    --  113.25 125.00 -60.00   52
 65  ω    127.00 153.00   0.50   10.00    --  113.25 125.00  30.00   52
 66  ω     43.00 101.00   0.50   10.00    --  113.25 -80.00  98.42  116
 67  ω    136.00 171.00   0.50   10.00    --  113.25  30.00-120.00   70
 68  ω     82.00 107.00   0.50   10.00    --  113.25 -94.00 -90.00   50
 69  ω     82.00 107.00   0.50   10.00    --  113.25 -94.00 -30.00   50
 70  ω     68.00 112.00   0.50   10.00    --  113.25-125.00 -90.00   88
 71  ω    102.00 132.00   0.50   10.00    --  113.25  45.00  30.00   60
 72  ω    144.00 177.00   0.50   10.00    --  113.25  45.00  30.00   66
 73  ω     44.00  81.00   0.50   10.00    --  113.25 -77.00 -30.00   74
 74  ω     52.00  90.00   0.50   10.00    --  113.25 -81.00 141.73   76
 75  ω     93.00 174.00   0.50   10.00    --  113.25  77.00 -30.00  162
 76  ω    130.00 160.00   0.50   10.00    --  113.25 125.00 150.00   60
 77  ω     43.00  93.00   0.50   10.00    --  113.25-125.00 150.00  100
 78  ω     78.00 112.00   0.50   10.00    --  113.25-125.00  60.00   68
 79  ω    111.00 137.00   0.50   10.00    --  113.25 -81.00 141.73   52
 80  ω     77.00 103.00   0.50   10.00    --  113.25 -94.00   0.00   52
 81  ω     76.00 107.00   0.50   10.00    --  113.25 -94.00  90.00   62
 82  ω    105.00 137.00   0.50   10.00    --  113.25  45.00 -30.00   64
 83  ω    106.00 131.00   0.50   10.00    --  113.25  30.00-180.00   50
 84  ω     96.00 128.00   0.50   10.00    --  113.25  61.00  30.00   64
 85  ω     41.00  96.00   0.50   10.00    --  113.25 -77.00 -60.00  110
 86  ω    119.00 154.00   0.50   10.00    --  113.25 125.00-120.00   70
 87  ω    139.00 164.00   0.50   10.00    --  113.25 125.00   0.00   50
 88  ω    138.00 163.00   0.50   10.00    --  113.25  77.00-180.00   50
 89  ω     90.00 130.00   0.50   10.00    --  113.25  77.00 120.00   80
 90  ω     94.00 138.00   0.50   10.00    --  113.25  77.00 150.00   88
 91  ω     55.00  92.00   0.50   10.00    --  113.25 -77.00 -90.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0072360000
_diffrn_orient_matrix_UB_12      0.0759651000
_diffrn_orient_matrix_UB_13      -0.0586692000
_diffrn_orient_matrix_UB_21      -0.0392945000
_diffrn_orient_matrix_UB_22      0.0718846000
_diffrn_orient_matrix_UB_23      0.0625898000
_diffrn_orient_matrix_UB_31      0.1831239000
_diffrn_orient_matrix_UB_32      -0.0003746000
_diffrn_orient_matrix_UB_33      0.0040495000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8623
_reflns_number_total             9566
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         9566
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0618P)²+0.9336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1282
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C46-C47
 1.54 with sigma of 0.01
 C46A-C47A
 1.54 with sigma of 0.01
 C46A-C48A
 1.54 with sigma of 0.01
 C46-C47 \\sim C46A-C47A
 with sigma of 0.02
 Si2-C46 \\sim Si2-C46A
 with sigma of 0.02
 C47-C48 \\sim C47A-C48A
 with sigma of 0.04
 Si2-C47 \\sim Si2-C47A
 with sigma of 0.04
 C46-C48 \\sim C46A-C48A
 with sigma of 0.02
 Si2-C48 \\sim Si2-C48A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C46) = Uanis(C47) = Uanis(C48) = Uanis(C46A) = Uanis(C47A) = Uanis(C48A)
4. Others
 Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C48A)=
 Sof(H48D)=Sof(H48E)=Sof(H48F)=1-FVAR(1)
 Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C48)=Sof(H48A)=
 Sof(H48B)=Sof(H48C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C35(H35), C38(H38), C41(H41), C46(H46), C49(H49), C52(H52), C46A(H46A)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C18(H18), C20(H20), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31)
5.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C47A(H47D,H47E,H47F), C48A(H48D,H48E,H48F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.16544(4) 0.81078(2) 0.40057(2) 0.01855(10) Uani 1 1 d . . . . .
Si2 Si 0.11027(5) 0.74214(3) 1.05204(2) 0.02952(11) Uani 1 1 d D . . . .
C1 C 0.13285(17) 0.77648(9) 0.64743(7) 0.0219(3) Uani 1 1 d . . . . .
C2 C 0.28051(17) 0.74088(9) 0.67925(7) 0.0216(3) Uani 1 1 d . . . . .
C3 C 0.42556(17) 0.70762(9) 0.63547(7) 0.0229(3) Uani 1 1 d . . . . .
H3 H 0.424509 0.708488 0.582726 0.027 Uiso 1 1 calc R U . . .
C4 C 0.57000(17) 0.67362(9) 0.66678(7) 0.0222(3) Uani 1 1 d . . . . .
C5 C 0.71817(17) 0.64066(9) 0.62228(7) 0.0239(3) Uani 1 1 d . . . . .
H5 H 0.719906 0.642197 0.569438 0.029 Uiso 1 1 calc R U . . .
C6 C 0.85622(17) 0.60720(9) 0.65560(7) 0.0229(3) Uani 1 1 d . . . . .
C7 C 1.02229(17) 0.56866(9) 0.62508(8) 0.0235(3) Uani 1 1 d . . . . .
C8 C 1.09945(18) 0.55602(10) 0.55471(8) 0.0261(3) Uani 1 1 d . . . . .
H8 H 1.042619 0.574912 0.512084 0.031 Uiso 1 1 calc R U . . .
C9 C 1.26566(19) 0.51422(10) 0.54691(8) 0.0289(3) Uani 1 1 d . . . . .
H9 H 1.318569 0.504655 0.498210 0.035 Uiso 1 1 calc R U . . .
C10 C 1.35331(18) 0.48695(10) 0.60720(8) 0.0289(3) Uani 1 1 d . . . . .
H10 H 1.464103 0.458576 0.599545 0.035 Uiso 1 1 calc R U . . .
C11 C 1.27819(18) 0.50122(10) 0.68091(8) 0.0261(3) Uani 1 1 d . . . . .
C12 C 1.35054(19) 0.48031(11) 0.74906(9) 0.0312(3) Uani 1 1 d . . . . .
H12 H 1.461621 0.452350 0.748497 0.037 Uiso 1 1 calc R U . . .
C13 C 1.25975(19) 0.50054(11) 0.81611(9) 0.0325(3) Uani 1 1 d . . . . .
H13 H 1.310821 0.486223 0.861027 0.039 Uiso 1 1 calc R U . . .
C14 C 1.09398(18) 0.54167(11) 0.82072(8) 0.0289(3) Uani 1 1 d . . . . .
H14 H 1.034683 0.554910 0.867730 0.035 Uiso 1 1 calc R U . . .
C15 C 1.02031(17) 0.56213(9) 0.75548(8) 0.0244(3) Uani 1 1 d . . . . .
C16 C 1.11342(17) 0.54176(9) 0.68698(8) 0.0239(3) Uani 1 1 d . . . . .
C17 C 0.85600(17) 0.60377(9) 0.73699(7) 0.0231(3) Uani 1 1 d . . . . .
C18 C 0.71892(17) 0.63585(9) 0.78081(7) 0.0243(3) Uani 1 1 d . . . . .
H18 H 0.720717 0.634564 0.833520 0.029 Uiso 1 1 calc R U . . .
C19 C 0.57113(17) 0.67174(9) 0.74757(7) 0.0229(3) Uani 1 1 d . . . . .
C20 C 0.42972(17) 0.70423(9) 0.79084(7) 0.0238(3) Uani 1 1 d . . . . .
H20 H 0.431274 0.702936 0.843567 0.029 Uiso 1 1 calc R U . . .
C21 C 0.28311(17) 0.73925(9) 0.75944(7) 0.0220(3) Uani 1 1 d . . . . .
C22 C 0.14015(17) 0.77327(9) 0.80500(7) 0.0228(3) Uani 1 1 d . . . . .
C23 C -0.00671(17) 0.80986(9) 0.77331(7) 0.0221(3) Uani 1 1 d . . . . .
C24 C -0.14879(17) 0.84550(9) 0.81809(8) 0.0247(3) Uani 1 1 d . . . . .
H24 H -0.145419 0.845875 0.870718 0.030 Uiso 1 1 calc R U . . .
C25 C -0.29352(18) 0.88007(9) 0.78753(8) 0.0252(3) Uani 1 1 d . . . . .
C26 C -0.43876(19) 0.91668(11) 0.83285(9) 0.0313(3) Uani 1 1 d . . . . .
H26 H -0.436128 0.919070 0.885457 0.038 Uiso 1 1 calc R U . . .
C27 C -0.5796(2) 0.94789(12) 0.80154(10) 0.0356(3) Uani 1 1 d . . . . .
H27 H -0.674787 0.971677 0.832379 0.043 Uiso 1 1 calc R U . . .
C28 C -0.5862(2) 0.94529(11) 0.72253(10) 0.0349(3) Uani 1 1 d . . . . .
H28 H -0.685820 0.967223 0.701349 0.042 Uiso 1 1 calc R U . . .
C29 C -0.45180(19) 0.91189(10) 0.67745(9) 0.0303(3) Uani 1 1 d . . . . .
H29 H -0.458677 0.910661 0.625046 0.036 Uiso 1 1 calc R U . . .
C30 C -0.29936(18) 0.87837(9) 0.70761(8) 0.0247(3) Uani 1 1 d . . . . .
C31 C -0.15969(17) 0.84422(9) 0.66299(8) 0.0235(3) Uani 1 1 d . . . . .
H31 H -0.164272 0.843805 0.610430 0.028 Uiso 1 1 calc R U . . .
C32 C -0.01125(17) 0.81014(9) 0.69315(7) 0.0216(3) Uani 1 1 d . . . . .
C33 C 0.13026(16) 0.78143(9) 0.56820(7) 0.0219(3) Uani 1 1 d . . . . .
C34 C 0.13196(16) 0.78865(9) 0.50115(7) 0.0221(3) Uani 1 1 d . . . . .
C35 C 0.05751(16) 0.92950(9) 0.38027(7) 0.0211(3) Uani 1 1 d . . . . .
H35 H 0.129664 0.972040 0.394526 0.025 Uiso 1 1 calc R U . . .
C36 C -0.10628(17) 0.95774(10) 0.42582(8) 0.0260(3) Uani 1 1 d . . . . .
H36A H -0.184889 0.922153 0.409547 0.039 Uiso 1 1 calc R U . . .
H36B H -0.146608 1.022449 0.418170 0.039 Uiso 1 1 calc R U . . .
H36C H -0.091971 0.946668 0.478826 0.039 Uiso 1 1 calc R U . . .
C37 C 0.03725(19) 0.94320(10) 0.29663(8) 0.0269(3) Uani 1 1 d . . . . .
H37A H 0.143473 0.927000 0.268505 0.040 Uiso 1 1 calc R U . . .
H37B H -0.008056 1.006915 0.287405 0.040 Uiso 1 1 calc R U . . .
H37C H -0.036587 0.904428 0.280620 0.040 Uiso 1 1 calc R U . . .
C38 C 0.08990(17) 0.72234(9) 0.34542(7) 0.0227(3) Uani 1 1 d . . . . .
H38 H 0.096478 0.741259 0.291978 0.027 Uiso 1 1 calc R U . . .
C39 C -0.08830(19) 0.71629(11) 0.36781(10) 0.0328(3) Uani 1 1 d . . . . .
H39A H -0.100686 0.701186 0.420833 0.049 Uiso 1 1 calc R U . . .
H39B H -0.120990 0.669017 0.338103 0.049 Uiso 1 1 calc R U . . .
H39C H -0.157186 0.774804 0.358820 0.049 Uiso 1 1 calc R U . . .
C40 C 0.1983(2) 0.62886(10) 0.35004(8) 0.0306(3) Uani 1 1 d . . . . .
H40A H 0.308733 0.632320 0.329151 0.046 Uiso 1 1 calc R U . . .
H40B H 0.154160 0.584557 0.321649 0.046 Uiso 1 1 calc R U . . .
H40C H 0.201197 0.609962 0.402276 0.046 Uiso 1 1 calc R U . . .
C41 C 0.39390(17) 0.80011(12) 0.38430(8) 0.0311(3) Uani 1 1 d . . . . .
H41 H 0.441838 0.736561 0.397646 0.037 Uiso 1 1 calc R U . . .
C42 C 0.4523(2) 0.81398(17) 0.30272(10) 0.0472(5) Uani 1 1 d . . . . .
H42A H 0.407151 0.773773 0.270657 0.071 Uiso 1 1 calc R U . . .
H42B H 0.571420 0.799779 0.296724 0.071 Uiso 1 1 calc R U . . .
H42C H 0.415765 0.877264 0.288655 0.071 Uiso 1 1 calc R U . . .
C43 C 0.4602(2) 0.86349(14) 0.43613(10) 0.0396(4) Uani 1 1 d . . . . .
H43A H 0.421963 0.926770 0.422534 0.059 Uiso 1 1 calc R U . . .
H43B H 0.579380 0.850626 0.431027 0.059 Uiso 1 1 calc R U . . .
H43C H 0.421435 0.853486 0.487874 0.059 Uiso 1 1 calc R U . . .
C44 C 0.14156(17) 0.76842(10) 0.88417(8) 0.0252(3) Uani 1 1 d . . . . .
C45 C 0.13733(18) 0.76198(11) 0.95137(8) 0.0294(3) Uani 1 1 d . . . . .
C46 C 0.2048(7) 0.6230(4) 1.0722(3) 0.0459(5) Uani 0.408(3) 1 d D . P A 1
H46 H 0.124260 0.581701 1.067722 0.055 Uiso 0.408(3) 1 calc R U P A 1
C47 C 0.3596(6) 0.5892(3) 1.0218(2) 0.0459(5) Uani 0.408(3) 1 d D . P A 1
H47A H 0.334467 0.593810 0.969499 0.069 Uiso 0.408(3) 1 calc R U P A 1
H47B H 0.401536 0.525706 1.033498 0.069 Uiso 0.408(3) 1 calc R U P A 1
H47C H 0.441865 0.626381 1.030139 0.069 Uiso 0.408(3) 1 calc R U P A 1
C48 C 0.2835(9) 0.6072(6) 1.1495(4) 0.0459(5) Uani 0.408(3) 1 d D . P A 1
H48A H 0.333247 0.659475 1.160947 0.069 Uiso 0.408(3) 1 calc R U P A 1
H48B H 0.367019 0.552222 1.146360 0.069 Uiso 0.408(3) 1 calc R U P A 1
H48C H 0.198993 0.600016 1.188900 0.069 Uiso 0.408(3) 1 calc R U P A 1
C49 C 0.1797(2) 0.83525(12) 1.10322(9) 0.0389(4) Uani 1 1 d . . . . .
H49 H 0.164570 0.822181 1.157681 0.047 Uiso 1 1 calc R U . . .
C50 C 0.3602(3) 0.83743(17) 1.08482(13) 0.0608(6) Uani 1 1 d . . . . .
H50A H 0.424544 0.778471 1.096516 0.091 Uiso 1 1 calc R U . . .
H50B H 0.392277 0.884964 1.114465 0.091 Uiso 1 1 calc R U . . .
H50C H 0.379679 0.850243 1.031671 0.091 Uiso 1 1 calc R U . . .
C51 C 0.0777(4) 0.92830(14) 1.08999(12) 0.0646(7) Uani 1 1 d . . . . .
H51A H 0.089860 0.943562 1.036997 0.097 Uiso 1 1 calc R U . . .
H51B H 0.114756 0.974154 1.119621 0.097 Uiso 1 1 calc R U . . .
H51C H -0.036991 0.926877 1.104870 0.097 Uiso 1 1 calc R U . . .
C52 C -0.1164(3) 0.74892(19) 1.07242(11) 0.0570(6) Uani 1 1 d . . . . .
H52 H -0.166836 0.811466 1.057602 0.068 Uiso 1 1 calc R U . . .
C53 C -0.1888(3) 0.6851(2) 1.02610(13) 0.0723(8) Uani 1 1 d . . . . .
H53A H -0.152386 0.691020 0.973437 0.108 Uiso 1 1 calc R U . . .
H53B H -0.307768 0.700190 1.032555 0.108 Uiso 1 1 calc R U . . .
H53C H -0.153255 0.622467 1.042220 0.108 Uiso 1 1 calc R U . . .
C54 C -0.1680(3) 0.7412(2) 1.15576(12) 0.0686(7) Uani 1 1 d . . . . .
H54A H -0.121996 0.680837 1.173602 0.103 Uiso 1 1 calc R U . . .
H54B H -0.286934 0.750464 1.163202 0.103 Uiso 1 1 calc R U . . .
H54C H -0.127905 0.787545 1.183657 0.103 Uiso 1 1 calc R U . . .
C46A C 0.2616(5) 0.6326(2) 1.06873(19) 0.0459(5) Uani 0.592(3) 1 d D . P A 2
H46A H 0.375059 0.642115 1.054068 0.055 Uiso 0.592(3) 1 calc R U P A 2
C47A C 0.2437(6) 0.6105(4) 1.1536(2) 0.0459(5) Uani 0.592(3) 1 d D . P A 2
H47D H 0.286879 0.655322 1.181884 0.069 Uiso 0.592(3) 1 calc R U P A 2
H47E H 0.304514 0.549713 1.162498 0.069 Uiso 0.592(3) 1 calc R U P A 2
H47F H 0.128521 0.612690 1.169770 0.069 Uiso 0.592(3) 1 calc R U P A 2
C48A C 0.2252(5) 0.5525(2) 1.02567(16) 0.0459(5) Uani 0.592(3) 1 d D . P A 2
H48D H 0.120863 0.537472 1.045613 0.069 Uiso 0.592(3) 1 calc R U P A 2
H48E H 0.311741 0.499955 1.030791 0.069 Uiso 0.592(3) 1 calc R U P A 2
H48F H 0.219710 0.568414 0.972883 0.069 Uiso 0.592(3) 1 calc R U P A 2


_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 C34 1.8449(14) . ?
Si1 C35 1.8928(13) . ?
Si1 C38 1.8864(14) . ?
Si1 C41 1.8911(15) . ?
Si2 C45 1.8355(15) . ?
Si2 C46 1.864(5) . ?
Si2 C49 1.8772(18) . ?
Si2 C52 1.889(2) . ?
Si2 C46A 1.925(4) . ?
C1 C2 1.4207(19) . ?
C1 C32 1.422(2) . ?
C1 C33 1.4288(18) . ?
C2 C3 1.409(2) . ?
C2 C21 1.4449(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.3886(19) . ?
C4 C5 1.434(2) . ?
C4 C19 1.4547(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.360(2) . ?
C6 C7 1.473(2) . ?
C6 C17 1.4651(18) . ?
C7 C8 1.374(2) . ?
C7 C16 1.4165(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.419(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.423(2) . ?
C11 C12 1.420(2) . ?
C11 C16 1.403(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.413(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.3772(19) . ?
C15 C16 1.410(2) . ?
C15 C17 1.4702(19) . ?
C17 C18 1.356(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.4347(19) . ?
C19 C20 1.379(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.408(2) . ?
C21 C22 1.414(2) . ?
C22 C23 1.4174(19) . ?
C22 C44 1.4269(18) . ?
C23 C24 1.407(2) . ?
C23 C32 1.4461(18) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(2) . ?
C25 C26 1.435(2) . ?
C25 C30 1.4438(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.355(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.429(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.356(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.435(2) . ?
C30 C31 1.386(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.4076(19) . ?
C33 C34 1.2097(19) . ?
C35 H35 1.0000 . ?
C35 C36 1.5343(19) . ?
C35 C37 1.5361(18) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C39 1.532(2) . ?
C38 C40 1.5332(19) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 1.0000 . ?
C41 C42 1.533(2) . ?
C41 C43 1.538(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.210(2) . ?
C46 H46 1.0000 . ?
C46 C47 1.532(6) . ?
C46 C48 1.585(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 1.0000 . ?
C49 C50 1.528(3) . ?
C49 C51 1.527(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.509(3) . ?
C52 C54 1.536(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C46A H46A 1.0000 . ?
C46A C47A 1.561(6) . ?
C46A C48A 1.522(4) . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 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
C34 Si1 C35 108.75(6) . . ?
C34 Si1 C38 109.63(6) . . ?
C34 Si1 C41 103.81(6) . . ?
C38 Si1 C35 111.78(6) . . ?
C38 Si1 C41 110.85(7) . . ?
C41 Si1 C35 111.69(7) . . ?
C45 Si2 C46 108.98(17) . . ?
C45 Si2 C49 109.10(8) . . ?
C45 Si2 C52 104.63(8) . . ?
C45 Si2 C46A 104.64(12) . . ?
C46 Si2 C49 117.45(18) . . ?
C46 Si2 C52 106.2(2) . . ?
C49 Si2 C52 109.73(10) . . ?
C49 Si2 C46A 106.55(13) . . ?
C52 Si2 C46A 121.62(16) . . ?
C2 C1 C32 121.08(12) . . ?
C2 C1 C33 119.52(12) . . ?
C32 C1 C33 119.37(12) . . ?
C1 C2 C21 119.04(13) . . ?
C3 C2 C1 122.44(12) . . ?
C3 C2 C21 118.52(12) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.26(12) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 122.33(12) . . ?
C3 C4 C19 118.80(12) . . ?
C5 C4 C19 118.87(12) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.11(12) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 132.11(13) . . ?
C5 C6 C17 120.82(13) . . ?
C17 C6 C7 107.06(12) . . ?
C8 C7 C6 134.93(13) . . ?
C8 C7 C16 118.54(13) . . ?
C16 C7 C6 106.53(12) . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.72(13) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 118.7 . . ?
C10 C9 C8 122.57(14) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.12(14) . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 127.78(14) . . ?
C16 C11 C10 116.11(13) . . ?
C16 C11 C12 116.11(13) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.09(14) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 118.7 . . ?
C12 C13 C14 122.70(14) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.46(14) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 C16 118.78(13) . . ?
C14 C15 C17 134.85(14) . . ?
C16 C15 C17 106.37(12) . . ?
C11 C16 C7 123.91(13) . . ?
C11 C16 C15 123.86(13) . . ?
C15 C16 C7 112.22(13) . . ?
C6 C17 C15 107.80(12) . . ?
C18 C17 C6 120.67(12) . . ?
C18 C17 C15 131.54(13) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.01(12) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C4 119.50(13) . . ?
C20 C19 C4 119.32(12) . . ?
C20 C19 C18 121.19(12) . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.15(12) . . ?
C21 C20 H20 118.9 . . ?
C20 C21 C2 118.95(13) . . ?
C20 C21 C22 121.09(12) . . ?
C22 C21 C2 119.96(12) . . ?
C21 C22 C23 121.05(12) . . ?
C21 C22 C44 119.80(12) . . ?
C23 C22 C44 119.12(13) . . ?
C22 C23 C32 119.35(13) . . ?
C24 C23 C22 121.51(12) . . ?
C24 C23 C32 119.13(12) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.83(13) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C26 122.13(13) . . ?
C24 C25 C30 119.12(13) . . ?
C26 C25 C30 118.75(13) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.83(15) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.51(15) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.75(14) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.04(14) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C25 118.10(13) . . ?
C31 C30 C25 119.47(13) . . ?
C31 C30 C29 122.42(13) . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 122.04(13) . . ?
C32 C31 H31 119.0 . . ?
C1 C32 C23 119.49(12) . . ?
C31 C32 C1 122.14(12) . . ?
C31 C32 C23 118.38(13) . . ?
C34 C33 C1 177.13(14) . . ?
C33 C34 Si1 169.59(12) . . ?
Si1 C35 H35 106.7 . . ?
C36 C35 Si1 114.17(9) . . ?
C36 C35 H35 106.7 . . ?
C36 C35 C37 110.50(11) . . ?
C37 C35 Si1 111.60(9) . . ?
C37 C35 H35 106.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si1 C38 H38 107.1 . . ?
C39 C38 Si1 112.72(10) . . ?
C39 C38 H38 107.1 . . ?
C39 C38 C40 110.65(12) . . ?
C40 C38 Si1 111.79(10) . . ?
C40 C38 H38 107.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si1 C41 H41 106.9 . . ?
C42 C41 Si1 113.42(11) . . ?
C42 C41 H41 106.9 . . ?
C42 C41 C43 110.86(14) . . ?
C43 C41 Si1 111.56(11) . . ?
C43 C41 H41 106.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C22 177.07(16) . . ?
C44 C45 Si2 172.16(14) . . ?
Si2 C46 H46 110.0 . . ?
C47 C46 Si2 113.0(4) . . ?
C47 C46 H46 110.0 . . ?
C47 C46 C48 97.3(5) . . ?
C48 C46 Si2 115.9(5) . . ?
C48 C46 H46 110.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si2 C49 H49 107.2 . . ?
C50 C49 Si2 112.26(13) . . ?
C50 C49 H49 107.2 . . ?
C51 C49 Si2 112.38(14) . . ?
C51 C49 H49 107.2 . . ?
C51 C49 C50 110.40(19) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si2 C52 H52 105.7 . . ?
C53 C52 Si2 114.07(15) . . ?
C53 C52 H52 105.7 . . ?
C53 C52 C54 111.5(2) . . ?
C54 C52 Si2 113.30(15) . . ?
C54 C52 H52 105.7 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si2 C46A H46A 109.8 . . ?
C47A C46A Si2 107.6(3) . . ?
C47A C46A H46A 109.8 . . ?
C48A C46A Si2 111.8(2) . . ?
C48A C46A H46A 109.8 . . ?
C48A C46A C47A 108.1(4) . . ?
C46A C47A H47D 109.5 . . ?
C46A C47A H47E 109.5 . . ?
C46A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C46A C48A H48D 109.5 . . ?
C46A C48A H48E 109.5 . . ?
C46A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 179.41(12) . . . . ?
C1 C2 C21 C20 -179.78(12) . . . . ?
C1 C2 C21 C22 -0.34(19) . . . . ?
C2 C1 C32 C23 1.28(19) . . . . ?
C2 C1 C32 C31 -178.82(12) . . . . ?
C2 C3 C4 C5 -179.30(12) . . . . ?
C2 C3 C4 C19 0.4(2) . . . . ?
C2 C21 C22 C23 -0.5(2) . . . . ?
C2 C21 C22 C44 177.64(12) . . . . ?
C3 C2 C21 C20 -0.30(19) . . . . ?
C3 C2 C21 C22 179.14(12) . . . . ?
C3 C4 C5 C6 -179.38(13) . . . . ?
C3 C4 C19 C18 179.28(12) . . . . ?
C3 C4 C19 C20 -0.47(19) . . . . ?
C4 C5 C6 C7 179.32(13) . . . . ?
C4 C5 C6 C17 0.3(2) . . . . ?
C4 C19 C20 C21 0.1(2) . . . . ?
C5 C4 C19 C18 -0.97(19) . . . . ?
C5 C4 C19 C20 179.27(12) . . . . ?
C5 C6 C7 C8 3.4(3) . . . . ?
C5 C6 C7 C16 -177.64(14) . . . . ?
C5 C6 C17 C15 178.38(12) . . . . ?
C5 C6 C17 C18 -1.5(2) . . . . ?
C6 C7 C8 C9 -179.28(14) . . . . ?
C6 C7 C16 C11 179.62(13) . . . . ?
C6 C7 C16 C15 -1.59(16) . . . . ?
C6 C17 C18 C19 1.4(2) . . . . ?
C7 C6 C17 C15 -0.84(14) . . . . ?
C7 C6 C17 C18 179.25(12) . . . . ?
C7 C8 C9 C10 -0.9(2) . . . . ?
C8 C7 C16 C11 -1.2(2) . . . . ?
C8 C7 C16 C15 177.60(12) . . . . ?
C8 C9 C10 C11 -0.7(2) . . . . ?
C9 C10 C11 C12 -177.85(15) . . . . ?
C9 C10 C11 C16 1.3(2) . . . . ?
C10 C11 C12 C13 178.71(15) . . . . ?
C10 C11 C16 C7 -0.4(2) . . . . ?
C10 C11 C16 C15 -179.06(13) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C12 C11 C16 C7 178.87(13) . . . . ?
C12 C11 C16 C15 0.2(2) . . . . ?
C12 C13 C14 C15 0.1(2) . . . . ?
C13 C14 C15 C16 -0.4(2) . . . . ?
C13 C14 C15 C17 -179.90(15) . . . . ?
C14 C15 C16 C7 -178.57(13) . . . . ?
C14 C15 C16 C11 0.2(2) . . . . ?
C14 C15 C17 C6 179.45(16) . . . . ?
C14 C15 C17 C18 -0.6(3) . . . . ?
C15 C17 C18 C19 -178.46(13) . . . . ?
C16 C7 C8 C9 1.8(2) . . . . ?
C16 C11 C12 C13 -0.5(2) . . . . ?
C16 C15 C17 C6 -0.10(15) . . . . ?
C16 C15 C17 C18 179.80(14) . . . . ?
C17 C6 C7 C8 -177.55(15) . . . . ?
C17 C6 C7 C16 1.45(14) . . . . ?
C17 C15 C16 C7 1.07(16) . . . . ?
C17 C15 C16 C11 179.85(13) . . . . ?
C17 C18 C19 C4 -0.2(2) . . . . ?
C17 C18 C19 C20 179.55(13) . . . . ?
C18 C19 C20 C21 -179.62(13) . . . . ?
C19 C4 C5 C6 0.88(19) . . . . ?
C19 C20 C21 C2 0.3(2) . . . . ?
C19 C20 C21 C22 -179.17(13) . . . . ?
C20 C21 C22 C23 178.97(13) . . . . ?
C20 C21 C22 C44 -2.9(2) . . . . ?
C21 C2 C3 C4 -0.1(2) . . . . ?
C21 C22 C23 C24 -178.74(12) . . . . ?
C21 C22 C23 C32 1.7(2) . . . . ?
C22 C23 C24 C25 -178.95(13) . . . . ?
C22 C23 C32 C1 -2.05(19) . . . . ?
C22 C23 C32 C31 178.05(12) . . . . ?
C23 C24 C25 C26 -179.87(13) . . . . ?
C23 C24 C25 C30 0.9(2) . . . . ?
C24 C23 C32 C1 178.34(12) . . . . ?
C24 C23 C32 C31 -1.57(19) . . . . ?
C24 C25 C26 C27 -178.29(15) . . . . ?
C24 C25 C30 C29 178.06(13) . . . . ?
C24 C25 C30 C31 -1.5(2) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C25 C30 C31 C32 0.5(2) . . . . ?
C26 C25 C30 C29 -1.2(2) . . . . ?
C26 C25 C30 C31 179.24(13) . . . . ?
C26 C27 C28 C29 -0.2(3) . . . . ?
C27 C28 C29 C30 -0.1(2) . . . . ?
C28 C29 C30 C25 0.8(2) . . . . ?
C28 C29 C30 C31 -179.68(14) . . . . ?
C29 C30 C31 C32 -178.97(13) . . . . ?
C30 C25 C26 C27 1.0(2) . . . . ?
C30 C31 C32 C1 -178.92(12) . . . . ?
C30 C31 C32 C23 1.0(2) . . . . ?
C32 C1 C2 C3 -179.54(12) . . . . ?
C32 C1 C2 C21 -0.08(19) . . . . ?
C32 C23 C24 C25 0.7(2) . . . . ?
C33 C1 C2 C3 -1.68(19) . . . . ?
C33 C1 C2 C21 177.77(12) . . . . ?
C33 C1 C32 C23 -176.58(12) . . . . ?
C33 C1 C32 C31 3.31(19) . . . . ?
C34 Si1 C35 C36 -37.27(11) . . . . ?
C34 Si1 C35 C37 -163.48(9) . . . . ?
C34 Si1 C38 C39 55.09(11) . . . . ?
C34 Si1 C38 C40 -70.30(11) . . . . ?
C34 Si1 C41 C42 178.76(13) . . . . ?
C34 Si1 C41 C43 -55.19(13) . . . . ?
C35 Si1 C34 C33 -82.7(7) . . . . ?
C35 Si1 C38 C39 -65.57(11) . . . . ?
C35 Si1 C38 C40 169.03(9) . . . . ?
C35 Si1 C41 C42 -64.23(15) . . . . ?
C35 Si1 C41 C43 61.81(13) . . . . ?
C38 Si1 C34 C33 154.8(7) . . . . ?
C38 Si1 C35 C36 83.90(11) . . . . ?
C38 Si1 C35 C37 -42.30(11) . . . . ?
C38 Si1 C41 C42 61.13(15) . . . . ?
C38 Si1 C41 C43 -172.83(11) . . . . ?
C41 Si1 C34 C33 36.4(7) . . . . ?
C41 Si1 C35 C36 -151.25(10) . . . . ?
C41 Si1 C35 C37 82.55(11) . . . . ?
C41 Si1 C38 C39 169.11(10) . . . . ?
C41 Si1 C38 C40 43.72(12) . . . . ?
C44 C22 C23 C24 3.1(2) . . . . ?
C44 C22 C23 C32 -176.46(12) . . . . ?
C45 Si2 C46 C47 35.5(4) . . . . ?
C45 Si2 C46 C48 146.6(5) . . . . ?
C45 Si2 C49 C50 -62.01(15) . . . . ?
C45 Si2 C49 C51 63.14(17) . . . . ?
C45 Si2 C52 C53 55.3(2) . . . . ?
C45 Si2 C52 C54 -175.62(19) . . . . ?
C46 Si2 C49 C50 62.6(2) . . . . ?
C46 Si2 C49 C51 -172.3(2) . . . . ?
C46 Si2 C52 C53 -59.9(3) . . . . ?
C46 Si2 C52 C54 69.2(3) . . . . ?
C49 Si2 C46 C47 -89.1(4) . . . . ?
C49 Si2 C46 C48 21.9(6) . . . . ?
C49 Si2 C52 C53 172.24(18) . . . . ?
C49 Si2 C52 C54 -58.7(2) . . . . ?
C52 Si2 C46 C47 147.7(3) . . . . ?
C52 Si2 C46 C48 -101.2(5) . . . . ?
C52 Si2 C49 C50 -176.10(14) . . . . ?
C52 Si2 C49 C51 -50.95(18) . . . . ?
C46A Si2 C49 C50 50.46(19) . . . . ?
C46A Si2 C49 C51 175.61(19) . . . . ?
C46A Si2 C52 C53 -62.6(2) . . . . ?
C46A Si2 C52 C54 66.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.772
_oxdiff_exptl_absorpt_empirical_full_min 0.627
