# 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_TIPS-PYR
_database_code_depnum_ccdc_archive 'CCDC 2503087'
loop_
_audit_author_name
_audit_author_address
'Masashi Mamada'
;Kyoto University
Japan
;
_audit_update_record             
;
2025-11-15 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H56 Si2'
_chemical_formula_sum            'C52 H56 Si2'
_chemical_formula_weight         737.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0049 0.0023 '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 0.1048 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   29.5583(9)
_cell_length_b                   7.7632(2)
_cell_length_c                   37.7963(11)
_cell_angle_alpha                90
_cell_angle_beta                 110.197(3)
_cell_angle_gamma                90
_cell_volume                     8139.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6036
_cell_measurement_theta_min      1.6770
_cell_measurement_theta_max      31.8430

_exptl_crystal_description       platelet
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             3168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.168
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.29164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.81022
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_diffrn_measurement_device_type  'EIGER X 1M'
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39067
_diffrn_reflns_av_unetI/netI     0.0976
_diffrn_reflns_av_R_equivalents  0.1151
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.674
_diffrn_reflns_theta_max         30.423
_diffrn_reflns_theta_full        29.087
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8313
_reflns_number_gt                5310
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0639P)²+2.3919P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         8313
_refine_ls_number_parameters     499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1581
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.65860(9) -0.2330(3) 0.71759(7) 0.0252(6) Uani 1 1 d . . . . .
Si2 Si 0.36835(3) 0.21380(9) 0.61054(2) 0.02492(18) Uani 1 1 d . . . . .
C2 C 0.66758(9) -0.3147(3) 0.75238(7) 0.0255(6) Uani 1 1 d . . . . .
H2 H 0.641020 -0.350185 0.759294 0.031 Uiso 1 1 calc R U . . .
Si3 Si 0.62259(3) 0.27318(9) 0.54714(2) 0.02661(19) Uani 1 1 d . . . . .
C3 C 0.71388(9) -0.3454(3) 0.77707(7) 0.0251(6) Uani 1 1 d . . . . .
C4 C 0.75397(9) -0.2921(3) 0.76729(7) 0.0232(5) Uani 1 1 d . . . . .
C5 C 0.69090(9) -0.0911(3) 0.67269(7) 0.0249(6) Uani 1 1 d . . . . .
C6 C 0.64429(9) -0.0578(3) 0.64834(7) 0.0250(6) Uani 1 1 d . . . . .
C7 C 0.60329(9) -0.1142(3) 0.65729(7) 0.0259(6) Uani 1 1 d . . . . .
C8 C 0.61009(9) -0.2033(3) 0.69165(7) 0.0257(6) Uani 1 1 d . . . . .
C9 C 0.55592(10) -0.0863(3) 0.63211(8) 0.0295(6) Uani 1 1 d . . . . .
H9 H 0.551028 -0.027261 0.609064 0.035 Uiso 1 1 calc R U . . .
C10 C 0.51702(10) -0.1431(3) 0.64046(8) 0.0316(6) Uani 1 1 d . . . . .
H10 H 0.485375 -0.123943 0.623158 0.038 Uiso 1 1 calc R U . . .
C11 C 0.52354(10) -0.2288(3) 0.67418(7) 0.0306(6) Uani 1 1 d . . . . .
H11 H 0.496374 -0.267762 0.679886 0.037 Uiso 1 1 calc R U . . .
C12 C 0.56897(9) -0.2568(3) 0.69908(7) 0.0285(6) Uani 1 1 d . . . . .
H12 H 0.572823 -0.314301 0.722124 0.034 Uiso 1 1 calc R U . . .
C13 C 0.72258(9) -0.4311(3) 0.81242(7) 0.0278(6) Uani 1 1 d . . . . .
H13 H 0.695955 -0.467755 0.819132 0.033 Uiso 1 1 calc R U . . .
C14 C 0.76759(9) -0.4608(3) 0.83626(7) 0.0280(6) Uani 1 1 d . . . . .
H14 H 0.772081 -0.517409 0.859511 0.034 Uiso 1 1 calc R U . . .
C15 C 0.63673(9) 0.0385(3) 0.61445(7) 0.0272(6) Uani 1 1 d . . . . .
C16 C 0.63037(9) 0.1234(3) 0.58640(7) 0.0280(6) Uani 1 1 d . . . . .
C17 C 0.67619(10) 0.2504(4) 0.53191(8) 0.0320(6) Uani 1 1 d . . . . .
H17 H 0.673930 0.342877 0.512961 0.038 Uiso 1 1 calc R U . . .
C18 C 0.72403(10) 0.2764(4) 0.56468(9) 0.0443(8) Uani 1 1 d . . . . .
H18A H 0.750933 0.267111 0.555247 0.066 Uiso 1 1 calc R U . . .
H18B H 0.727308 0.187997 0.583912 0.066 Uiso 1 1 calc R U . . .
H18C H 0.724331 0.390730 0.575756 0.066 Uiso 1 1 calc R U . . .
C19 C 0.56652(9) 0.2073(3) 0.50762(7) 0.0306(6) Uani 1 1 d . . . . .
H19 H 0.570940 0.083005 0.502712 0.037 Uiso 1 1 calc R U . . .
C20 C 0.55905(10) 0.3005(4) 0.47055(7) 0.0372(7) Uani 1 1 d . . . . .
H20A H 0.531177 0.251103 0.450741 0.056 Uiso 1 1 calc R U . . .
H20B H 0.587874 0.287251 0.463594 0.056 Uiso 1 1 calc R U . . .
H20C H 0.553283 0.423153 0.473464 0.056 Uiso 1 1 calc R U . . .
C21 C 0.62233(11) 0.4948(3) 0.56734(8) 0.0360(7) Uani 1 1 d . . . . .
H21 H 0.654967 0.509056 0.586991 0.043 Uiso 1 1 calc R U . . .
C22 C 0.61784(13) 0.6409(4) 0.53923(9) 0.0513(9) Uani 1 1 d . . . . .
H22A H 0.642335 0.626712 0.527390 0.077 Uiso 1 1 calc R U . . .
H22B H 0.622613 0.751649 0.552474 0.077 Uiso 1 1 calc R U . . .
H22C H 0.585701 0.638148 0.519807 0.077 Uiso 1 1 calc R U . . .
C23 C 0.67672(11) 0.0776(4) 0.51265(8) 0.0419(7) Uani 1 1 d . . . . .
H23A H 0.647835 0.067947 0.490056 0.063 Uiso 1 1 calc R U . . .
H23B H 0.677146 -0.016369 0.530064 0.063 Uiso 1 1 calc R U . . .
H23C H 0.705519 0.070605 0.505476 0.063 Uiso 1 1 calc R U . . .
C24 C 0.52093(10) 0.2163(4) 0.51774(9) 0.0451(8) Uani 1 1 d . . . . .
H24A H 0.513276 0.336981 0.520802 0.068 Uiso 1 1 calc R U . . .
H24B H 0.526081 0.154051 0.541367 0.068 Uiso 1 1 calc R U . . .
H24C H 0.494103 0.163617 0.497547 0.068 Uiso 1 1 calc R U . . .
C25 C 0.58668(13) 0.5170(4) 0.58822(10) 0.0534(9) Uani 1 1 d . . . . .
H25A H 0.553791 0.522115 0.569934 0.080 Uiso 1 1 calc R U . . .
H25B H 0.593891 0.623915 0.602883 0.080 Uiso 1 1 calc R U . . .
H25C H 0.589513 0.419082 0.605221 0.080 Uiso 1 1 calc R U . . .
C27 C 0.29937(9) 0.6750(3) 0.73317(7) 0.0249(6) Uani 1 1 d . . . . .
C28 C 0.34081(9) 0.7278(3) 0.76346(7) 0.0251(6) Uani 1 1 d . . . . .
C29 C 0.33425(9) 0.8105(3) 0.79445(7) 0.0266(6) Uani 1 1 d . . . . .
H29 H 0.361831 0.844973 0.815003 0.032 Uiso 1 1 calc R U . . .
C30 C 0.28895(9) 0.8434(3) 0.79597(7) 0.0254(6) Uani 1 1 d . . . . .
C31 C 0.25280(9) 0.7077(3) 0.73429(7) 0.0242(6) Uani 1 1 d . . . . .
C32 C 0.30416(9) 0.5861(3) 0.70148(7) 0.0242(6) Uani 1 1 d . . . . .
C33 C 0.34979(10) 0.5468(3) 0.70082(7) 0.0265(6) Uani 1 1 d . . . . .
C34 C 0.39234(9) 0.6011(3) 0.73085(7) 0.0262(6) Uani 1 1 d . . . . .
C35 C 0.38824(9) 0.6943(3) 0.76169(7) 0.0261(6) Uani 1 1 d . . . . .
C36 C 0.43865(10) 0.5637(3) 0.72972(7) 0.0296(6) Uani 1 1 d . . . . .
H36 H 0.441485 0.498316 0.709348 0.036 Uiso 1 1 calc R U . . .
C37 C 0.47924(10) 0.6199(4) 0.75732(8) 0.0338(7) Uani 1 1 d . . . . .
H37 H 0.510104 0.594256 0.756132 0.041 Uiso 1 1 calc R U . . .
C38 C 0.47519(10) 0.7156(4) 0.78742(8) 0.0331(6) Uani 1 1 d . . . . .
H38 H 0.503474 0.756736 0.806440 0.040 Uiso 1 1 calc R U . . .
C39 C 0.43114(10) 0.7507(3) 0.78979(8) 0.0305(6) Uani 1 1 d . . . . .
H39 H 0.429243 0.814256 0.810713 0.037 Uiso 1 1 calc R U . . .
C40 C 0.28296(10) 0.9296(3) 0.82760(7) 0.0285(6) Uani 1 1 d . . . . .
H40 H 0.310662 0.963280 0.848137 0.034 Uiso 1 1 calc R U . . .
C41 C 0.23888(9) 0.9637(3) 0.82877(7) 0.0278(6) Uani 1 1 d . . . . .
H41 H 0.236106 1.021896 0.850036 0.033 Uiso 1 1 calc R U . . .
C42 C 0.35498(9) 0.4500(3) 0.67018(7) 0.0258(6) Uani 1 1 d . . . . .
C43 C 0.36038(9) 0.3650(3) 0.64517(7) 0.0272(6) Uani 1 1 d . . . . .
C44 C 0.36198(10) -0.0051(3) 0.62955(7) 0.0294(6) Uani 1 1 d . . . . .
H44 H 0.328886 -0.010415 0.631047 0.035 Uiso 1 1 calc R U . . .
C45 C 0.39742(10) -0.0311(4) 0.66961(8) 0.0366(7) Uani 1 1 d . . . . .
H45A H 0.394595 0.064984 0.685536 0.055 Uiso 1 1 calc R U . . .
H45B H 0.430359 -0.035629 0.669179 0.055 Uiso 1 1 calc R U . . .
H45C H 0.390034 -0.139345 0.679809 0.055 Uiso 1 1 calc R U . . .
C46 C 0.31877(10) 0.2534(3) 0.56434(8) 0.0309(6) Uani 1 1 d . . . . .
H46 H 0.321907 0.165343 0.546013 0.037 Uiso 1 1 calc R U . . .
C47 C 0.26928(10) 0.2303(4) 0.56800(9) 0.0442(8) Uani 1 1 d . . . . .
H47A H 0.266400 0.112816 0.576497 0.066 Uiso 1 1 calc R U . . .
H47B H 0.244123 0.250171 0.543472 0.066 Uiso 1 1 calc R U . . .
H47C H 0.265543 0.312949 0.586395 0.066 Uiso 1 1 calc R U . . .
C48 C 0.43025(9) 0.2425(3) 0.60787(7) 0.0288(6) Uani 1 1 d . . . . .
H48 H 0.452377 0.170941 0.628681 0.035 Uiso 1 1 calc R U . . .
C49 C 0.44979(10) 0.4269(4) 0.61502(8) 0.0371(7) Uani 1 1 d . . . . .
H49A H 0.449080 0.467004 0.639409 0.056 Uiso 1 1 calc R U . . .
H49B H 0.429747 0.502603 0.594972 0.056 Uiso 1 1 calc R U . . .
H49C H 0.483041 0.429073 0.615250 0.056 Uiso 1 1 calc R U . . .
C50 C 0.36569(11) -0.1539(3) 0.60410(9) 0.0383(7) Uani 1 1 d . . . . .
H50A H 0.398153 -0.156290 0.602651 0.057 Uiso 1 1 calc R U . . .
H50B H 0.341932 -0.137612 0.578793 0.057 Uiso 1 1 calc R U . . .
H50C H 0.359361 -0.263018 0.614574 0.057 Uiso 1 1 calc R U . . .
C51 C 0.32218(10) 0.4316(4) 0.54800(8) 0.0370(7) Uani 1 1 d . . . . .
H51A H 0.320100 0.520716 0.565732 0.055 Uiso 1 1 calc R U . . .
H51B H 0.295628 0.446002 0.523987 0.055 Uiso 1 1 calc R U . . .
H51C H 0.353001 0.441972 0.543825 0.055 Uiso 1 1 calc R U . . .
C52 C 0.43465(10) 0.1725(4) 0.57129(8) 0.0361(7) Uani 1 1 d . . . . .
H52A H 0.468324 0.179456 0.572670 0.054 Uiso 1 1 calc R U . . .
H52B H 0.414420 0.241083 0.549912 0.054 Uiso 1 1 calc R U . . .
H52C H 0.424024 0.052124 0.567892 0.054 Uiso 1 1 calc R U . . .
C53 C 0.69810(9) -0.1783(3) 0.70760(7) 0.0243(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.400(3) . ?
C1 C53 1.411(3) . ?
C1 C8 1.449(3) . ?
Si2 C43 1.833(3) . ?
Si2 C46 1.877(3) . ?
Si2 C44 1.880(3) . ?
Si2 C48 1.880(3) . ?
C2 C3 1.385(3) . ?
Si3 C16 1.836(3) . ?
Si3 C17 1.872(3) . ?
Si3 C19 1.879(3) . ?
Si3 C21 1.883(3) . ?
C3 C4 1.419(3) . ?
C3 C13 1.434(3) . ?
C4 C4 1.407(5) 7_646 ?
C4 C53 1.426(3) 7_646 ?
C5 C6 1.392(3) . ?
C5 C53 1.432(3) . ?
C5 C14 1.438(4) 7_646 ?
C6 C15 1.432(4) . ?
C6 C7 1.434(3) . ?
C7 C9 1.412(4) . ?
C7 C8 1.423(3) . ?
C8 C12 1.402(3) . ?
C9 C10 1.366(4) . ?
C10 C11 1.391(4) . ?
C11 C12 1.365(4) . ?
C13 C14 1.344(4) . ?
C15 C16 1.207(3) . ?
C17 C23 1.529(4) . ?
C17 C18 1.538(4) . ?
C19 C20 1.524(4) . ?
C19 C24 1.524(4) . ?
C21 C22 1.528(4) . ?
C21 C25 1.529(4) . ?
C27 C31 1.415(3) . ?
C27 C28 1.418(4) . ?
C27 C32 1.431(3) . ?
C28 C29 1.407(3) . ?
C28 C35 1.450(3) . ?
C29 C30 1.384(3) . ?
C30 C31 1.419(3) 7_566 ?
C30 C40 1.433(3) . ?
C31 C31 1.416(5) 7_566 ?
C32 C33 1.391(3) . ?
C32 C41 1.439(4) 7_566 ?
C33 C42 1.433(3) . ?
C33 C34 1.436(4) . ?
C34 C35 1.412(3) . ?
C34 C36 1.414(4) . ?
C35 C39 1.414(4) . ?
C36 C37 1.361(4) . ?
C37 C38 1.398(4) . ?
C38 C39 1.363(4) . ?
C40 C41 1.345(4) . ?
C42 C43 1.208(3) . ?
C44 C45 1.528(4) . ?
C44 C50 1.531(4) . ?
C46 C47 1.527(4) . ?
C46 C51 1.532(4) . ?
C48 C49 1.532(4) . ?
C48 C52 1.533(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C53 118.8(2) . . ?
C2 C1 C8 122.0(2) . . ?
C53 C1 C8 119.2(2) . . ?
C43 Si2 C46 107.93(12) . . ?
C43 Si2 C44 104.56(12) . . ?
C46 Si2 C44 110.77(12) . . ?
C43 Si2 C48 109.25(12) . . ?
C46 Si2 C48 113.10(12) . . ?
C44 Si2 C48 110.83(12) . . ?
C3 C2 C1 122.2(2) . . ?
C16 Si3 C17 107.79(12) . . ?
C16 Si3 C19 107.47(12) . . ?
C17 Si3 C19 109.74(12) . . ?
C16 Si3 C21 105.55(12) . . ?
C17 Si3 C21 109.47(13) . . ?
C19 Si3 C21 116.41(13) . . ?
C2 C3 C4 119.6(2) . . ?
C2 C3 C13 121.7(2) . . ?
C4 C3 C13 118.7(2) . . ?
C4 C4 C3 119.4(3) 7_646 . ?
C4 C4 C53 120.1(3) 7_646 7_646 ?
C3 C4 C53 120.5(2) . 7_646 ?
C6 C5 C53 119.7(2) . . ?
C6 C5 C14 121.5(2) . 7_646 ?
C53 C5 C14 118.8(2) . 7_646 ?
C5 C6 C15 120.1(2) . . ?
C5 C6 C7 120.8(2) . . ?
C15 C6 C7 119.1(2) . . ?
C9 C7 C8 119.0(2) . . ?
C9 C7 C6 121.1(2) . . ?
C8 C7 C6 119.9(2) . . ?
C12 C8 C7 117.9(2) . . ?
C12 C8 C1 122.8(2) . . ?
C7 C8 C1 119.3(2) . . ?
C10 C9 C7 120.8(3) . . ?
C9 C10 C11 120.3(3) . . ?
C12 C11 C10 120.0(3) . . ?
C11 C12 C8 122.0(3) . . ?
C14 C13 C3 121.4(2) . . ?
C13 C14 C5 121.4(2) . 7_646 ?
C16 C15 C6 178.3(3) . . ?
C15 C16 Si3 173.7(2) . . ?
C23 C17 C18 109.9(2) . . ?
C23 C17 Si3 112.23(19) . . ?
C18 C17 Si3 112.36(19) . . ?
C20 C19 C24 110.4(2) . . ?
C20 C19 Si3 114.20(19) . . ?
C24 C19 Si3 113.7(2) . . ?
C22 C21 C25 111.4(3) . . ?
C22 C21 Si3 114.1(2) . . ?
C25 C21 Si3 114.3(2) . . ?
C31 C27 C28 120.1(2) . . ?
C31 C27 C32 119.3(2) . . ?
C28 C27 C32 120.5(2) . . ?
C29 C28 C27 118.4(2) . . ?
C29 C28 C35 122.3(2) . . ?
C27 C28 C35 119.4(2) . . ?
C30 C29 C28 122.2(2) . . ?
C29 C30 C31 120.0(2) . 7_566 ?
C29 C30 C40 121.4(2) . . ?
C31 C30 C40 118.7(2) 7_566 . ?
C27 C31 C31 120.3(3) . 7_566 ?
C27 C31 C30 120.7(2) . 7_566 ?
C31 C31 C30 119.0(3) 7_566 7_566 ?
C33 C32 C27 119.8(2) . . ?
C33 C32 C41 121.6(2) . 7_566 ?
C27 C32 C41 118.6(2) . 7_566 ?
C32 C33 C42 120.3(2) . . ?
C32 C33 C34 120.8(2) . . ?
C42 C33 C34 118.9(2) . . ?
C35 C34 C36 119.3(2) . . ?
C35 C34 C33 120.1(2) . . ?
C36 C34 C33 120.6(2) . . ?
C34 C35 C39 117.9(2) . . ?
C34 C35 C28 119.3(2) . . ?
C39 C35 C28 122.7(2) . . ?
C37 C36 C34 121.2(3) . . ?
C36 C37 C38 119.6(3) . . ?
C39 C38 C37 120.8(3) . . ?
C38 C39 C35 121.2(3) . . ?
C41 C40 C30 121.3(2) . . ?
C40 C41 C32 121.4(2) . 7_566 ?
C43 C42 C33 177.9(3) . . ?
C42 C43 Si2 173.3(2) . . ?
C45 C44 C50 110.5(2) . . ?
C45 C44 Si2 111.92(19) . . ?
C50 C44 Si2 113.79(18) . . ?
C47 C46 C51 109.9(2) . . ?
C47 C46 Si2 111.17(19) . . ?
C51 C46 Si2 112.58(19) . . ?
C49 C48 C52 110.3(2) . . ?
C49 C48 Si2 114.58(19) . . ?
C52 C48 Si2 113.18(18) . . ?
C1 C53 C4 119.8(2) . 7_646 ?
C1 C53 C5 121.0(2) . . ?
C4 C53 C5 119.1(2) 7_646 . ?

_refine_diff_density_max         0.319
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_TIPS-DBPYR
_database_code_depnum_ccdc_archive 'CCDC 2504051'
loop_
_audit_author_name
_audit_author_address
'Jerome Marrot'
;Institut Lavoisier de Versailles
France
;
_audit_update_record             
;
2025-11-19 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_audit_creation_date             2025-11-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H60 Si2'
_chemical_formula_sum            'C60 H60 Si2'
_chemical_formula_weight         837.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'
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                   28.6941(14)
_cell_length_b                   17.8984(9)
_cell_length_c                   9.3498(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.361(2)
_cell_angle_gamma                90
_cell_volume                     4788.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.7371
_exptl_absorpt_correction_T_min  0.6676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1741 before and 0.0988 after correction.
The Ratio of minimum to maximum transmission is 0.9057.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.3
_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  0.1378
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            113948
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         2.420
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3783
_reflns_number_total             5503
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.045
_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)+(0.0663P)²+5.3745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1649
_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.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C15(H15), C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_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 0.62841(2) 0.15767(4) 0.56084(7) 0.0467(2) Uani 1 1 d . . . . .
C1 C 0.64887(6) 0.43889(12) 0.5879(2) 0.0341(4) Uani 1 1 d . . . . .
H1 H 0.657968 0.390548 0.558621 0.041 Uiso 1 1 calc R U . . .
C2 C 0.67087(6) 0.50144(12) 0.5347(2) 0.0353(4) Uani 1 1 d . . . . .
C3 C 0.70655(7) 0.49499(15) 0.4366(2) 0.0442(5) Uani 1 1 d . . . . .
H3 H 0.716274 0.446894 0.407839 0.053 Uiso 1 1 calc R U . . .
C4 C 0.72661(7) 0.55669(16) 0.3842(2) 0.0516(6) Uani 1 1 d . . . . .
H4 H 0.750193 0.551592 0.318882 0.062 Uiso 1 1 calc R U . . .
C5 C 0.71264(8) 0.62862(15) 0.4263(2) 0.0508(6) Uani 1 1 d . . . . .
H5 H 0.726966 0.671485 0.388791 0.061 Uiso 1 1 calc R U . . .
C6 C 0.67890(7) 0.63732(14) 0.5200(2) 0.0453(5) Uani 1 1 d . . . . .
H6 H 0.669931 0.686089 0.547174 0.054 Uiso 1 1 calc R U . . .
C7 C 0.65697(6) 0.57368(12) 0.5774(2) 0.0353(4) Uani 1 1 d . . . . .
C8 C 0.62188(6) 0.58032(12) 0.6731(2) 0.0331(4) Uani 1 1 d . . . . .
H8 H 0.612795 0.628752 0.701935 0.040 Uiso 1 1 calc R U . . .
C9 C 0.59990(6) 0.51807(10) 0.72740(19) 0.0283(4) Uani 1 1 d . . . . .
C10 C 0.56320(6) 0.52472(10) 0.82616(18) 0.0261(4) Uani 1 1 d . . . . .
C11 C 0.54380(6) 0.45910(10) 0.88150(18) 0.0253(4) Uani 1 1 d . . . . .
C12 C 0.55868(6) 0.38638(10) 0.83840(19) 0.0281(4) Uani 1 1 d . . . . .
C13 C 0.59196(6) 0.38028(11) 0.7382(2) 0.0297(4) Uani 1 1 d . . . . .
C14 C 0.61388(6) 0.44538(11) 0.68294(19) 0.0296(4) Uani 1 1 d . . . . .
C15 C 0.54608(6) 0.59418(10) 0.86848(19) 0.0282(4) Uani 1 1 d . . . . .
H15 H 0.558858 0.638356 0.830941 0.034 Uiso 1 1 calc R U . . .
C16 C 0.51141(6) 0.60088(10) 0.96243(19) 0.0271(4) Uani 1 1 d . . . . .
C17 C 0.50818(6) 0.46478(10) 0.97926(18) 0.0250(4) Uani 1 1 d . . . . .
C18 C 0.50599(6) 0.32758(10) 0.9964(2) 0.0321(4) Uani 1 1 d . . . . .
H18 H 0.494135 0.283540 1.037213 0.039 Uiso 1 1 calc R U . . .
C19 C 0.53881(6) 0.32159(10) 0.9009(2) 0.0321(4) Uani 1 1 d . . . . .
H19 H 0.549008 0.273374 0.874513 0.039 Uiso 1 1 calc R U . . .
C20 C 0.60388(6) 0.30808(11) 0.6848(2) 0.0347(4) Uani 1 1 d . . . . .
C21 C 0.61286(7) 0.24831(12) 0.6344(2) 0.0411(5) Uani 1 1 d . . . . .
C22 C 0.68465(9) 0.12819(16) 0.6611(4) 0.0716(8) Uani 1 1 d . . . . .
H22 H 0.694817 0.080037 0.619061 0.086 Uiso 1 1 calc R U . . .
C23 C 0.72333(10) 0.1856(2) 0.6470(5) 0.0928(12) Uani 1 1 d . . . . .
H23A H 0.713178 0.234217 0.681540 0.139 Uiso 1 1 calc R U . . .
H23B H 0.730065 0.189835 0.546169 0.139 Uiso 1 1 calc R U . . .
H23C H 0.751588 0.169624 0.704365 0.139 Uiso 1 1 calc R U . . .
C24 C 0.67850(15) 0.1153(3) 0.8186(5) 0.1314(18) Uani 1 1 d . . . . .
H24A H 0.708796 0.103069 0.868637 0.197 Uiso 1 1 calc R U . . .
H24B H 0.656699 0.073872 0.828941 0.197 Uiso 1 1 calc R U . . .
H24C H 0.666037 0.160705 0.860259 0.197 Uiso 1 1 calc R U . . .
C25 C 0.63757(13) 0.1735(2) 0.3650(3) 0.0941(12) Uani 1 1 d . . . . .
H25 H 0.654630 0.222250 0.367563 0.113 Uiso 1 1 calc R U . . .
C26 C 0.59347(15) 0.1919(2) 0.2730(4) 0.1004(13) Uani 1 1 d . . . . .
H26A H 0.601604 0.207693 0.177644 0.151 Uiso 1 1 calc R U . . .
H26B H 0.576771 0.232385 0.317753 0.151 Uiso 1 1 calc R U . . .
H26C H 0.573426 0.147556 0.263852 0.151 Uiso 1 1 calc R U . . .
C27 C 0.67033(16) 0.1238(3) 0.2984(5) 0.142(2) Uani 1 1 d . . . . .
H27A H 0.657774 0.072886 0.294680 0.213 Uiso 1 1 calc R U . . .
H27B H 0.700473 0.124241 0.355233 0.213 Uiso 1 1 calc R U . . .
H27C H 0.674643 0.141154 0.200879 0.213 Uiso 1 1 calc R U . . .
C28 C 0.58085(10) 0.08967(15) 0.5973(4) 0.0704(8) Uani 1 1 d . . . . .
H28 H 0.584114 0.081311 0.703349 0.084 Uiso 1 1 calc R U . . .
C29 C 0.58831(14) 0.01255(17) 0.5307(5) 0.1138(16) Uani 1 1 d . . . . .
H29A H 0.566943 -0.023634 0.569439 0.171 Uiso 1 1 calc R U . . .
H29B H 0.620657 -0.003522 0.553742 0.171 Uiso 1 1 calc R U . . .
H29C H 0.582085 0.015596 0.426310 0.171 Uiso 1 1 calc R U . . .
C30 C 0.53130(11) 0.1170(2) 0.5650(5) 0.0937(12) Uani 1 1 d . . . . .
H30A H 0.525540 0.125693 0.461702 0.140 Uiso 1 1 calc R U . . .
H30B H 0.526877 0.163825 0.616776 0.140 Uiso 1 1 calc R U . . .
H30C H 0.509373 0.079369 0.595715 0.140 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C21 1.830(2) . ?
Si1 C22 1.880(3) . ?
Si1 C25 1.891(3) . ?
Si1 C28 1.879(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.396(3) . ?
C1 C14 1.395(2) . ?
C2 C3 1.430(3) . ?
C2 C7 1.420(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.354(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.413(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.363(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.426(3) . ?
C7 C8 1.402(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(3) . ?
C9 C10 1.457(2) . ?
C9 C14 1.432(3) . ?
C10 C11 1.415(2) . ?
C10 C15 1.405(2) . ?
C11 C12 1.437(2) . ?
C11 C17 1.426(2) . ?
C12 C13 1.392(2) . ?
C12 C19 1.436(3) . ?
C13 C14 1.438(3) . ?
C13 C20 1.436(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(2) . ?
C16 C17 1.429(2) 5_667 ?
C16 C18 1.438(2) 5_667 ?
C17 C17 1.410(3) 5_667 ?
C18 H18 0.9500 . ?
C18 C19 1.350(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.205(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.525(4) . ?
C22 C24 1.514(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.511(5) . ?
C25 C27 1.466(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.536(4) . ?
C28 C30 1.512(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C21 Si1 C22 106.62(12) . . ?
C21 Si1 C25 106.66(14) . . ?
C21 Si1 C28 107.75(12) . . ?
C22 Si1 C25 110.36(15) . . ?
C28 Si1 C22 109.61(14) . . ?
C28 Si1 C25 115.40(18) . . ?
C2 C1 H1 119.1 . . ?
C14 C1 H1 119.1 . . ?
C14 C1 C2 121.82(19) . . ?
C1 C2 C3 122.0(2) . . ?
C1 C2 C7 119.06(17) . . ?
C7 C2 C3 118.98(19) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 118.68(18) . . ?
C8 C7 C2 119.21(18) . . ?
C8 C7 C6 122.1(2) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.08(19) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C10 122.27(17) . . ?
C8 C9 C14 118.40(16) . . ?
C14 C9 C10 119.33(16) . . ?
C11 C10 C9 119.17(16) . . ?
C15 C10 C9 122.40(16) . . ?
C15 C10 C11 118.43(15) . . ?
C10 C11 C12 121.06(15) . . ?
C10 C11 C17 119.76(16) . . ?
C17 C11 C12 119.16(16) . . ?
C13 C12 C11 119.57(16) . . ?
C13 C12 C19 121.64(17) . . ?
C19 C12 C11 118.79(15) . . ?
C12 C13 C14 121.27(17) . . ?
C12 C13 C20 119.87(17) . . ?
C20 C13 C14 118.84(16) . . ?
C1 C14 C9 119.43(17) . . ?
C1 C14 C13 121.09(17) . . ?
C9 C14 C13 119.47(16) . . ?
C10 C15 H15 118.7 . . ?
C16 C15 C10 122.70(16) . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 119.63(16) . 5_667 ?
C15 C16 C18 121.96(17) . 5_667 ?
C17 C16 C18 118.41(15) 5_667 5_667 ?
C11 C17 C16 120.53(16) . 5_667 ?
C17 C17 C11 120.7(2) 5_667 . ?
C17 C17 C16 118.80(19) 5_667 5_667 ?
C16 C18 H18 119.3 5_667 . ?
C19 C18 C16 121.45(17) . 5_667 ?
C19 C18 H18 119.3 . . ?
C12 C19 H19 119.2 . . ?
C18 C19 C12 121.57(17) . . ?
C18 C19 H19 119.2 . . ?
C21 C20 C13 177.1(2) . . ?
C20 C21 Si1 178.1(2) . . ?
Si1 C22 H22 108.1 . . ?
C23 C22 Si1 111.7(2) . . ?
C23 C22 H22 108.1 . . ?
C24 C22 Si1 111.6(2) . . ?
C24 C22 H22 108.1 . . ?
C24 C22 C23 109.0(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25 102.2 . . ?
C26 C25 Si1 114.3(2) . . ?
C26 C25 H25 102.2 . . ?
C27 C25 Si1 117.4(3) . . ?
C27 C25 H25 102.2 . . ?
C27 C25 C26 115.3(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28 105.2 . . ?
C29 C28 Si1 112.5(2) . . ?
C29 C28 H28 105.2 . . ?
C30 C28 Si1 116.0(2) . . ?
C30 C28 H28 105.2 . . ?
C30 C28 C29 111.6(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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 178.6(2) . . . . ?
C1 C2 C7 C6 -178.60(18) . . . . ?
C1 C2 C7 C8 0.7(3) . . . . ?
C2 C1 C14 C9 0.1(3) . . . . ?
C2 C1 C14 C13 -179.22(17) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C2 C7 C8 C9 -0.3(3) . . . . ?
C3 C2 C7 C6 0.5(3) . . . . ?
C3 C2 C7 C8 179.75(17) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C5 C6 C7 C2 -0.2(3) . . . . ?
C5 C6 C7 C8 -179.5(2) . . . . ?
C6 C7 C8 C9 178.90(18) . . . . ?
C7 C2 C3 C4 -0.5(3) . . . . ?
C7 C8 C9 C10 -179.59(17) . . . . ?
C7 C8 C9 C14 -0.1(3) . . . . ?
C8 C9 C10 C11 -177.41(16) . . . . ?
C8 C9 C10 C15 2.8(3) . . . . ?
C8 C9 C14 C1 0.2(3) . . . . ?
C8 C9 C14 C13 179.57(16) . . . . ?
C9 C10 C11 C12 -2.0(2) . . . . ?
C9 C10 C11 C17 179.42(15) . . . . ?
C9 C10 C15 C16 -179.77(16) . . . . ?
C10 C9 C14 C1 179.73(16) . . . . ?
C10 C9 C14 C13 -0.9(2) . . . . ?
C10 C11 C12 C13 -1.4(3) . . . . ?
C10 C11 C12 C19 178.25(16) . . . . ?
C10 C11 C17 C16 -179.24(15) . . . 5_667 ?
C10 C11 C17 C17 0.4(3) . . . 5_667 ?
C10 C15 C16 C17 0.3(3) . . . 5_667 ?
C10 C15 C16 C18 -179.45(17) . . . 5_667 ?
C11 C10 C15 C16 0.5(3) . . . . ?
C11 C12 C13 C14 3.7(3) . . . . ?
C11 C12 C13 C20 -174.35(16) . . . . ?
C11 C12 C19 C18 1.4(3) . . . . ?
C12 C11 C17 C16 2.1(2) . . . 5_667 ?
C12 C11 C17 C17 -178.22(19) . . . 5_667 ?
C12 C13 C14 C1 176.80(17) . . . . ?
C12 C13 C14 C9 -2.5(3) . . . . ?
C13 C12 C19 C18 -178.91(18) . . . . ?
C14 C1 C2 C3 -179.62(18) . . . . ?
C14 C1 C2 C7 -0.6(3) . . . . ?
C14 C9 C10 C11 3.1(2) . . . . ?
C14 C9 C10 C15 -176.64(16) . . . . ?
C15 C10 C11 C12 177.80(16) . . . . ?
C15 C10 C11 C17 -0.8(2) . . . . ?
C16 C18 C19 C12 1.4(3) 5_667 . . . ?
C17 C11 C12 C13 177.18(16) . . . . ?
C17 C11 C12 C19 -3.1(2) . . . . ?
C19 C12 C13 C14 -175.96(17) . . . . ?
C19 C12 C13 C20 6.0(3) . . . . ?
C20 C13 C14 C1 -5.1(3) . . . . ?
C20 C13 C14 C9 175.56(16) . . . . ?
C21 Si1 C22 C23 -58.1(3) . . . . ?
C21 Si1 C22 C24 64.3(3) . . . . ?
C21 Si1 C25 C26 -68.9(3) . . . . ?
C21 Si1 C25 C27 151.5(4) . . . . ?
C21 Si1 C28 C29 175.9(2) . . . . ?
C21 Si1 C28 C30 45.7(3) . . . . ?
C22 Si1 C25 C26 175.7(3) . . . . ?
C22 Si1 C25 C27 36.0(4) . . . . ?
C22 Si1 C28 C29 -68.5(3) . . . . ?
C22 Si1 C28 C30 161.3(3) . . . . ?
C25 Si1 C22 C23 57.4(3) . . . . ?
C25 Si1 C22 C24 179.8(3) . . . . ?
C25 Si1 C28 C29 56.8(3) . . . . ?
C25 Si1 C28 C30 -73.4(3) . . . . ?
C28 Si1 C22 C23 -174.4(2) . . . . ?
C28 Si1 C22 C24 -52.0(3) . . . . ?
C28 Si1 C25 C26 50.8(3) . . . . ?
C28 Si1 C25 C27 -88.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_TIPS-ATT
_database_code_depnum_ccdc_archive 'CCDC 2503088'
loop_
_audit_author_name
_audit_author_address
'Masashi Mamada'
;Kyoto University
Japan
;
_audit_update_record             
;
2025-11-15 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H52 Si2'
_chemical_formula_weight         637.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.9570(8)
_cell_length_b                   34.975(4)
_cell_length_c                   15.1996(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.349(9)
_cell_angle_gamma                90
_cell_volume                     3682.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7450
_cell_measurement_theta_min      3.1750
_cell_measurement_theta_max      77.6460

_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.079
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58451
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35643
_diffrn_reflns_av_unetI/netI     0.1164
_diffrn_reflns_av_R_equivalents  0.2022
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.182
_diffrn_reflns_theta_max         74.479
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7471
_reflns_number_gt                4705
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1916P)²+12.5085P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7471
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1762
_refine_ls_R_factor_gt           0.1329
_refine_ls_wR_factor_ref         0.3850
_refine_ls_wR_factor_gt          0.3508
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.0133(2) 0.39365(5) 0.38648(9) 0.0342(4) Uani 1 1 d . . . . .
C1 C -0.0263(7) 0.51210(15) 0.1645(3) 0.0264(11) Uani 1 1 d . . . . .
C2 C -0.0231(7) 0.53629(15) 0.0891(3) 0.0238(10) Uani 1 1 d . . . . .
C3 C -0.0337(7) 0.57619(15) 0.0980(3) 0.0266(10) Uani 1 1 d . . . . .
C4 C -0.0513(9) 0.59188(16) 0.1818(3) 0.0337(12) Uani 1 1 d . . . . .
H4 H -0.058003 0.618833 0.188701 0.040 Uiso 1 1 calc R U . . .
C5 C -0.0589(8) 0.56811(17) 0.2551(3) 0.0320(12) Uani 1 1 d . . . . .
H5 H -0.072709 0.579147 0.311248 0.038 Uiso 1 1 calc R U . . .
C6 C -0.0470(8) 0.52926(16) 0.2476(3) 0.0303(11) Uani 1 1 d . . . . .
H6 H -0.052693 0.513655 0.298474 0.036 Uiso 1 1 calc R U . . .
C7 C -0.0127(7) 0.47224(15) 0.1544(3) 0.0264(10) Uani 1 1 d . . . . .
C8 C 0.0033(7) 0.45550(14) 0.0712(3) 0.0243(10) Uani 1 1 d . . . . .
C9 C 0.0058(6) 0.48031(14) -0.0043(3) 0.0234(10) Uani 1 1 d . . . . .
C10 C 0.0293(8) 0.39997(16) -0.0214(3) 0.0305(11) Uani 1 1 d . . . . .
H10 H 0.036967 0.372988 -0.027403 0.037 Uiso 1 1 calc R U . . .
C11 C 0.0145(7) 0.41544(15) 0.0593(3) 0.0285(11) Uani 1 1 d . . . . .
H11 H 0.011446 0.399064 0.109051 0.034 Uiso 1 1 calc R U . . .
C12 C -0.0077(7) 0.44802(15) 0.2299(3) 0.0272(11) Uani 1 1 d . . . . .
C13 C -0.0019(8) 0.42747(17) 0.2946(3) 0.0330(12) Uani 1 1 d . . . . .
C14 C 0.0126(16) 0.3458(3) 0.3518(8) 0.039(3) Uani 0.518(7) 1 d . . P A 1
H14 H 0.026072 0.329189 0.405502 0.047 Uiso 0.518(7) 1 calc R U P A 1
C15 C -0.2048(16) 0.4065(4) 0.4519(7) 0.041(3) Uani 0.518(7) 1 d . . P A 1
H15 H -0.321080 0.401625 0.409581 0.049 Uiso 0.518(7) 1 calc R U P A 1
C16 C 0.2513(16) 0.4082(3) 0.4551(7) 0.036(3) Uani 0.518(7) 1 d . . P A 1
H16 H 0.352840 0.405638 0.412999 0.043 Uiso 0.518(7) 1 calc R U P A 1
C17 C -0.181(3) 0.3357(5) 0.2973(10) 0.055(4) Uani 0.518(7) 1 d . . P A 1
H17A H -0.197351 0.351897 0.244448 0.083 Uiso 0.518(7) 1 calc R U P A 1
H17B H -0.288506 0.340180 0.333472 0.083 Uiso 0.518(7) 1 calc R U P A 1
H17C H -0.179712 0.308805 0.279677 0.083 Uiso 0.518(7) 1 calc R U P A 1
C18 C 0.190(4) 0.3380(8) 0.2967(13) 0.053(6) Uani 0.518(7) 1 d . . P A 1
H18A H 0.191368 0.310909 0.279856 0.079 Uiso 0.518(7) 1 calc R U P A 1
H18B H 0.310286 0.344208 0.332656 0.079 Uiso 0.518(7) 1 calc R U P A 1
H18C H 0.178845 0.353839 0.243343 0.079 Uiso 0.518(7) 1 calc R U P A 1
C19 C -0.227(3) 0.4459(7) 0.4805(14) 0.058(6) Uani 0.518(7) 1 d . . P A 1
H19A H -0.355771 0.449415 0.499966 0.087 Uiso 0.518(7) 1 calc R U P A 1
H19B H -0.209322 0.463222 0.431235 0.087 Uiso 0.518(7) 1 calc R U P A 1
H19C H -0.129181 0.451480 0.529637 0.087 Uiso 0.518(7) 1 calc R U P A 1
C20 C -0.228(2) 0.3795(4) 0.5299(8) 0.051(3) Uani 0.518(7) 1 d . . P A 1
H20A H -0.119023 0.383009 0.574919 0.077 Uiso 0.518(7) 1 calc R U P A 1
H20B H -0.230744 0.353010 0.509092 0.077 Uiso 0.518(7) 1 calc R U P A 1
H20C H -0.348777 0.385384 0.555466 0.077 Uiso 0.518(7) 1 calc R U P A 1
C21 C 0.260(3) 0.4514(5) 0.4838(10) 0.040(4) Uani 0.518(7) 1 d . . P A 1
H21A H 0.179586 0.455227 0.532775 0.060 Uiso 0.518(7) 1 calc R U P A 1
H21B H 0.211607 0.467443 0.433730 0.060 Uiso 0.518(7) 1 calc R U P A 1
H21C H 0.393607 0.458404 0.502928 0.060 Uiso 0.518(7) 1 calc R U P A 1
C22 C 0.3143(18) 0.3805(4) 0.5303(7) 0.050(4) Uani 0.518(7) 1 d . . P A 1
H22A H 0.437994 0.388910 0.560145 0.076 Uiso 0.518(7) 1 calc R U P A 1
H22B H 0.328587 0.354757 0.506245 0.076 Uiso 0.518(7) 1 calc R U P A 1
H22C H 0.216542 0.380073 0.572772 0.076 Uiso 0.518(7) 1 calc R U P A 1
C23 C 0.2383(16) 0.3626(3) 0.3709(7) 0.029(2) Uani 0.482(7) 1 d . . P A 2
H23 H 0.348330 0.381092 0.377449 0.035 Uiso 0.482(7) 1 calc R U P A 2
C24 C -0.2199(18) 0.3631(3) 0.3659(7) 0.034(3) Uani 0.482(7) 1 d . . P A 2
H24 H -0.328106 0.381627 0.369780 0.041 Uiso 0.482(7) 1 calc R U P A 2
C25 C 0.0210(16) 0.4174(3) 0.4895(6) 0.029(2) Uani 0.482(7) 1 d . . P A 2
H25 H 0.020531 0.397535 0.536780 0.034 Uiso 0.482(7) 1 calc R U P A 2
C26 C 0.251(4) 0.3446(7) 0.2782(16) 0.045(5) Uani 0.482(7) 1 d . . P A 2
H26A H 0.382189 0.334885 0.273898 0.068 Uiso 0.482(7) 1 calc R U P A 2
H26B H 0.221027 0.364055 0.232580 0.068 Uiso 0.482(7) 1 calc R U P A 2
H26C H 0.158706 0.323502 0.269561 0.068 Uiso 0.482(7) 1 calc R U P A 2
C27 C 0.288(2) 0.3331(4) 0.4443(8) 0.045(3) Uani 0.482(7) 1 d . . P A 2
H27A H 0.184817 0.313953 0.443287 0.067 Uiso 0.482(7) 1 calc R U P A 2
H27B H 0.300132 0.346041 0.501798 0.067 Uiso 0.482(7) 1 calc R U P A 2
H27C H 0.410007 0.320524 0.434857 0.067 Uiso 0.482(7) 1 calc R U P A 2
C28 C -0.257(2) 0.3452(4) 0.2726(9) 0.038(3) Uani 0.482(7) 1 d . . P A 2
H28A H -0.176639 0.322321 0.269004 0.057 Uiso 0.482(7) 1 calc R U P A 2
H28B H -0.223473 0.363835 0.228216 0.057 Uiso 0.482(7) 1 calc R U P A 2
H28C H -0.393210 0.338242 0.261397 0.057 Uiso 0.482(7) 1 calc R U P A 2
C29 C -0.243(2) 0.3340(4) 0.4401(9) 0.047(3) Uani 0.482(7) 1 d . . P A 2
H30A H -0.367247 0.320776 0.428624 0.071 Uiso 0.482(7) 1 calc R U P A 2
H30B H -0.239807 0.347467 0.496836 0.071 Uiso 0.482(7) 1 calc R U P A 2
H30C H -0.137975 0.315374 0.442201 0.071 Uiso 0.482(7) 1 calc R U P A 2
C31 C 0.216(3) 0.4402(5) 0.5046(11) 0.042(4) Uani 0.482(7) 1 d . . P A 2
H31A H 0.228813 0.457115 0.454007 0.062 Uiso 0.482(7) 1 calc R U P A 2
H31B H 0.324229 0.422265 0.510652 0.062 Uiso 0.482(7) 1 calc R U P A 2
H31C H 0.215667 0.455599 0.558505 0.062 Uiso 0.482(7) 1 calc R U P A 2
C32 C -0.151(3) 0.4442(6) 0.4980(13) 0.041(4) Uani 0.482(7) 1 d . . P A 2
H32A H -0.143313 0.454790 0.557974 0.061 Uiso 0.482(7) 1 calc R U P A 2
H32B H -0.271751 0.429916 0.486285 0.061 Uiso 0.482(7) 1 calc R U P A 2
H32C H -0.147728 0.465144 0.455248 0.061 Uiso 0.482(7) 1 calc R U P A 2
C33 C 0.5157(7) 0.49916(16) 0.8775(3) 0.0283(11) Uani 1 1 d . . . . .
C34 C 0.4979(7) 0.51304(15) 0.9648(3) 0.0235(10) Uani 1 1 d . . . . .
C35 C 0.4851(7) 0.55269(15) 0.9789(3) 0.0289(11) Uani 1 1 d . . . . .
C36 C 0.4885(8) 0.57840(18) 0.9045(4) 0.0405(14) Uani 1 1 d . . . . .
H36 H 0.481347 0.605214 0.913636 0.049 Uiso 1 1 calc R U . . .
C37 C 0.5016(8) 0.56490(19) 0.8228(4) 0.0428(15) Uani 1 1 d . . . . .
H37 H 0.501334 0.582355 0.774956 0.051 Uiso 1 1 calc R U . . .
C38 C 0.5158(7) 0.52531(19) 0.8062(3) 0.0363(14) Uani 1 1 d . . . . .
C39 C 0.5341(8) 0.5107(3) 0.7218(4) 0.054(2) Uani 1 1 d . . . . .
H39 H 0.533604 0.527792 0.673172 0.064 Uiso 1 1 calc R U . . .
C40 C 0.5526(9) 0.4724(3) 0.7077(4) 0.059(2) Uani 1 1 d . . . . .
H40 H 0.566089 0.463323 0.649678 0.071 Uiso 1 1 calc R U . . .
C41 C 0.5522(8) 0.4469(2) 0.7758(4) 0.0475(17) Uani 1 1 d . . . . .
H41 H 0.566002 0.420360 0.764614 0.057 Uiso 1 1 calc R U . . .
C42 C 0.5313(7) 0.45963(17) 0.8628(3) 0.0326(12) Uani 1 1 d . . . . .
C43 C 0.5277(8) 0.43352(17) 0.9348(4) 0.0348(12) Uani 1 1 d . . . . .
C44 C 0.5346(8) 0.39333(19) 0.9195(5) 0.0463(16) Uani 1 1 d . . . . .
Si2 Si 0.5384(5) 0.31145(9) 0.8566(2) 0.0375(11) Uani 0.505(6) 1 d . . P B 1
C45 C 0.546(2) 0.3617(4) 0.8867(10) 0.034(3) Uani 0.505(6) 1 d . . P B 1
C46 C 0.763(3) 0.3035(4) 0.7952(11) 0.054(4) Uani 0.505(6) 1 d . . P B 1
H46 H 0.877470 0.311626 0.835804 0.064 Uiso 0.505(6) 1 calc R U P B 1
C47 C 0.306(3) 0.3015(4) 0.7918(11) 0.056(5) Uani 0.505(6) 1 d . . P B 1
H47 H 0.206725 0.310982 0.830245 0.067 Uiso 0.505(6) 1 calc R U P B 1
C48 C 0.5644(17) 0.2836(4) 0.9628(7) 0.039(3) Uani 0.505(6) 1 d . . P B 1
H48 H 0.566529 0.255926 0.946466 0.047 Uiso 0.505(6) 1 calc R U P B 1
C49 C 0.766(3) 0.3270(5) 0.7108(8) 0.064(4) Uani 0.505(6) 1 d . . P B 1
H49A H 0.892843 0.324993 0.688372 0.096 Uiso 0.505(6) 1 calc R U P B 1
H49B H 0.738770 0.353887 0.723453 0.096 Uiso 0.505(6) 1 calc R U P B 1
H49C H 0.666723 0.317344 0.666186 0.096 Uiso 0.505(6) 1 calc R U P B 1
C50 C 0.789(3) 0.2605(5) 0.7753(13) 0.077(6) Uani 0.505(6) 1 d . . P B 1
H50A H 0.664432 0.249668 0.751985 0.115 Uiso 0.505(6) 1 calc R U P B 1
H50B H 0.835383 0.247139 0.829866 0.115 Uiso 0.505(6) 1 calc R U P B 1
H50C H 0.882562 0.257459 0.731583 0.115 Uiso 0.505(6) 1 calc R U P B 1
C51 C 0.263(3) 0.3240(5) 0.7055(10) 0.073(5) Uani 0.505(6) 1 d . . P B 1
H51A H 0.337288 0.313017 0.659808 0.109 Uiso 0.505(6) 1 calc R U P B 1
H51B H 0.300952 0.350799 0.715293 0.109 Uiso 0.505(6) 1 calc R U P B 1
H51C H 0.125233 0.322603 0.686260 0.109 Uiso 0.505(6) 1 calc R U P B 1
C52 C 0.256(3) 0.2591(4) 0.7776(12) 0.084(7) Uani 0.505(6) 1 d . . P B 1
H52A H 0.127484 0.256821 0.745388 0.126 Uiso 0.505(6) 1 calc R U P B 1
H52B H 0.255889 0.246372 0.835029 0.126 Uiso 0.505(6) 1 calc R U P B 1
H52C H 0.351781 0.247079 0.743344 0.126 Uiso 0.505(6) 1 calc R U P B 1
C53 C 0.388(2) 0.2895(5) 1.0167(11) 0.051(4) Uani 0.505(6) 1 d . . P B 1
H53A H 0.377671 0.316636 1.031922 0.076 Uiso 0.505(6) 1 calc R U P B 1
H53B H 0.404927 0.274285 1.070960 0.076 Uiso 0.505(6) 1 calc R U P B 1
H53C H 0.270225 0.281424 0.981263 0.076 Uiso 0.505(6) 1 calc R U P B 1
C54 C 0.748(2) 0.2915(5) 1.0194(12) 0.053(4) Uani 0.505(6) 1 d . . P B 1
H54A H 0.858068 0.283397 0.988452 0.080 Uiso 0.505(6) 1 calc R U P B 1
H54B H 0.747389 0.277435 1.075125 0.080 Uiso 0.505(6) 1 calc R U P B 1
H54C H 0.757571 0.319010 1.031836 0.080 Uiso 0.505(6) 1 calc R U P B 1
Si3 Si 0.5446(5) 0.30485(9) 0.9197(2) 0.0349(11) Uani 0.495(6) 1 d . . P B 2
C55 C 0.541(2) 0.3581(5) 0.9251(10) 0.031(3) Uani 0.495(6) 1 d . . P B 2
C56 C 0.788(2) 0.2890(4) 0.9742(10) 0.038(3) Uani 0.495(6) 1 d . . P B 2
H56 H 0.886405 0.300775 0.938587 0.046 Uiso 0.495(6) 1 calc R U P B 2
C57 C 0.320(2) 0.2888(4) 0.9740(10) 0.044(3) Uani 0.495(6) 1 d . . P B 2
H57 H 0.205178 0.299329 0.937400 0.053 Uiso 0.495(6) 1 calc R U P B 2
C58 C 0.5201(19) 0.2914(4) 0.7982(8) 0.047(3) Uani 0.495(6) 1 d . . P B 2
H58 H 0.513078 0.262837 0.795671 0.056 Uiso 0.495(6) 1 calc R U P B 2
C59 C 0.833(2) 0.3044(4) 1.0696(9) 0.046(3) Uani 0.495(6) 1 d . . P B 2
H59A H 0.843414 0.332356 1.068158 0.070 Uiso 0.495(6) 1 calc R U P B 2
H59B H 0.955915 0.293602 1.095425 0.070 Uiso 0.495(6) 1 calc R U P B 2
H59C H 0.729679 0.297028 1.105619 0.070 Uiso 0.495(6) 1 calc R U P B 2
C60 C 0.820(2) 0.2467(4) 0.9700(11) 0.054(4) Uani 0.495(6) 1 d . . P B 2
H60A H 0.814686 0.238590 0.908132 0.081 Uiso 0.495(6) 1 calc R U P B 2
H60B H 0.719342 0.233426 0.999229 0.081 Uiso 0.495(6) 1 calc R U P B 2
H60C H 0.946846 0.240397 1.000031 0.081 Uiso 0.495(6) 1 calc R U P B 2
C61 C 0.298(3) 0.2449(5) 0.9740(12) 0.066(4) Uani 0.495(6) 1 d . . P B 2
H61A H 0.178627 0.238061 1.000077 0.099 Uiso 0.495(6) 1 calc R U P B 2
H61B H 0.408474 0.233448 1.008720 0.099 Uiso 0.495(6) 1 calc R U P B 2
H61C H 0.291158 0.235425 0.913124 0.099 Uiso 0.495(6) 1 calc R U P B 2
C62 C 0.313(2) 0.3044(5) 1.0685(8) 0.052(4) Uani 0.495(6) 1 d . . P B 2
H62A H 0.346003 0.331614 1.069678 0.078 Uiso 0.495(6) 1 calc R U P B 2
H62B H 0.404892 0.290385 1.109133 0.078 Uiso 0.495(6) 1 calc R U P B 2
H62C H 0.182084 0.301102 1.086683 0.078 Uiso 0.495(6) 1 calc R U P B 2
C63 C 0.332(2) 0.3065(6) 0.7482(11) 0.053(4) Uani 0.495(6) 1 d . . P B 2
H63A H 0.331337 0.300377 0.685186 0.079 Uiso 0.495(6) 1 calc R U P B 2
H63B H 0.324354 0.334228 0.755655 0.079 Uiso 0.495(6) 1 calc R U P B 2
H63C H 0.220691 0.294329 0.771840 0.079 Uiso 0.495(6) 1 calc R U P B 2
C64 C 0.697(3) 0.3028(6) 0.7542(12) 0.060(5) Uani 0.495(6) 1 d . . P B 2
H64A H 0.678193 0.296567 0.691103 0.089 Uiso 0.495(6) 1 calc R U P B 2
H64B H 0.809693 0.288805 0.781422 0.089 Uiso 0.495(6) 1 calc R U P B 2
H64C H 0.719114 0.330313 0.761464 0.089 Uiso 0.495(6) 1 calc R U P B 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 C14 1.753(12) . ?
Si1 C25 1.768(10) . ?
Si1 C13 1.826(5) . ?
Si1 C23 1.938(11) . ?
Si1 C16 1.940(11) . ?
Si1 C15 1.943(13) . ?
Si1 C24 1.945(12) . ?
C1 C7 1.407(7) . ?
C1 C6 1.418(7) . ?
C1 C2 1.427(7) . ?
C2 C3 1.405(7) . ?
C2 C9 1.429(6) 3_565 ?
C3 C4 1.403(7) . ?
C3 C10 1.434(7) 3_565 ?
C4 C5 1.395(7) . ?
C5 C6 1.367(8) . ?
C7 C8 1.407(7) . ?
C7 C12 1.424(7) . ?
C8 C11 1.416(7) . ?
C8 C9 1.441(7) . ?
C9 C9 1.386(10) 3_565 ?
C10 C11 1.354(7) . ?
C12 C13 1.216(7) . ?
C14 C17 1.56(2) . ?
C14 C18 1.58(3) . ?
C15 C19 1.46(3) . ?
C15 C20 1.536(16) . ?
C16 C22 1.531(15) . ?
C16 C21 1.57(2) . ?
C23 C27 1.535(15) . ?
C23 C26 1.55(3) . ?
C24 C29 1.537(16) . ?
C24 C28 1.549(17) . ?
C25 C32 1.54(2) . ?
C25 C31 1.57(2) . ?
C33 C42 1.406(8) . ?
C33 C38 1.418(7) . ?
C33 C34 1.430(7) . ?
C34 C34 1.404(9) 3_667 ?
C34 C35 1.407(7) . ?
C35 C43 1.408(8) 3_667 ?
C35 C36 1.447(7) . ?
C36 C37 1.338(9) . ?
C37 C38 1.413(10) . ?
C38 C39 1.398(9) . ?
C39 C40 1.365(12) . ?
C40 C41 1.366(11) . ?
C41 C42 1.416(8) . ?
C42 C43 1.428(8) . ?
C43 C44 1.426(9) . ?
C44 C45 1.219(16) . ?
C44 C55 1.234(18) . ?
Si2 C45 1.815(15) . ?
Si2 C47 1.848(17) . ?
Si2 C48 1.880(13) . ?
Si2 C46 1.915(19) . ?
C46 C49 1.53(2) . ?
C46 C50 1.55(2) . ?
C47 C52 1.534(19) . ?
C47 C51 1.534(19) . ?
C48 C54 1.50(2) . ?
C48 C53 1.551(18) . ?
Si3 C55 1.866(17) . ?
Si3 C56 1.897(14) . ?
Si3 C58 1.897(13) . ?
Si3 C57 1.919(16) . ?
C56 C60 1.498(18) . ?
C56 C59 1.553(17) . ?
C57 C61 1.54(2) . ?
C57 C62 1.542(18) . ?
C58 C64 1.51(2) . ?
C58 C63 1.545(19) . ?

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
C14 Si1 C13 112.9(4) . . ?
C25 Si1 C13 111.6(4) . . ?
C25 Si1 C23 114.4(5) . . ?
C13 Si1 C23 105.0(4) . . ?
C14 Si1 C16 112.9(5) . . ?
C13 Si1 C16 103.1(4) . . ?
C14 Si1 C15 113.2(5) . . ?
C13 Si1 C15 104.4(4) . . ?
C16 Si1 C15 109.4(5) . . ?
C25 Si1 C24 110.9(5) . . ?
C13 Si1 C24 104.2(4) . . ?
C23 Si1 C24 110.1(5) . . ?
C7 C1 C6 122.1(4) . . ?
C7 C1 C2 119.5(4) . . ?
C6 C1 C2 118.4(5) . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 C9 120.0(4) . 3_565 ?
C1 C2 C9 119.5(5) . 3_565 ?
C4 C3 C2 119.1(4) . . ?
C4 C3 C10 121.3(5) . 3_565 ?
C2 C3 C10 119.6(4) . 3_565 ?
C5 C4 C3 120.3(5) . . ?
C6 C5 C4 121.3(5) . . ?
C5 C6 C1 120.4(4) . . ?
C8 C7 C1 121.5(4) . . ?
C8 C7 C12 118.6(5) . . ?
C1 C7 C12 119.8(4) . . ?
C7 C8 C11 122.4(4) . . ?
C7 C8 C9 118.2(5) . . ?
C11 C8 C9 119.3(4) . . ?
C9 C9 C2 120.0(5) 3_565 3_565 ?
C9 C9 C8 121.2(5) 3_565 . ?
C2 C9 C8 118.8(5) 3_565 . ?
C11 C10 C3 120.8(5) . 3_565 ?
C10 C11 C8 121.4(5) . . ?
C13 C12 C7 179.4(6) . . ?
C12 C13 Si1 175.6(5) . . ?
C17 C14 C18 111.1(13) . . ?
C17 C14 Si1 110.8(9) . . ?
C18 C14 Si1 110.2(12) . . ?
C19 C15 C20 109.2(13) . . ?
C19 C15 Si1 118.7(11) . . ?
C20 C15 Si1 113.3(9) . . ?
C22 C16 C21 113.5(10) . . ?
C22 C16 Si1 114.0(9) . . ?
C21 C16 Si1 114.1(9) . . ?
C27 C23 C26 111.1(13) . . ?
C27 C23 Si1 114.6(9) . . ?
C26 C23 Si1 117.0(11) . . ?
C29 C24 C28 112.7(11) . . ?
C29 C24 Si1 112.9(8) . . ?
C28 C24 Si1 115.6(9) . . ?
C32 C25 C31 110.2(12) . . ?
C32 C25 Si1 113.7(9) . . ?
C31 C25 Si1 108.8(9) . . ?
C42 C33 C38 120.5(5) . . ?
C42 C33 C34 119.7(5) . . ?
C38 C33 C34 119.8(5) . . ?
C34 C34 C35 121.4(6) 3_667 . ?
C34 C34 C33 119.3(6) 3_667 . ?
C35 C34 C33 119.2(5) . . ?
C34 C35 C43 119.3(5) . 3_667 ?
C34 C35 C36 119.2(5) . . ?
C43 C35 C36 121.5(5) 3_667 . ?
C37 C36 C35 120.9(6) . . ?
C36 C37 C38 121.6(5) . . ?
C39 C38 C37 122.5(6) . . ?
C39 C38 C33 118.2(6) . . ?
C37 C38 C33 119.4(5) . . ?
C40 C39 C38 121.4(6) . . ?
C39 C40 C41 121.0(6) . . ?
C40 C41 C42 120.7(7) . . ?
C33 C42 C41 118.3(6) . . ?
C33 C42 C43 120.0(5) . . ?
C41 C42 C43 121.7(6) . . ?
C35 C43 C44 119.7(6) 3_667 . ?
C35 C43 C42 120.1(5) 3_667 . ?
C44 C43 C42 120.1(5) . . ?
C45 C44 C43 164.9(11) . . ?
C55 C44 C43 166.7(10) . . ?
C45 Si2 C47 108.6(7) . . ?
C45 Si2 C48 106.7(7) . . ?
C47 Si2 C48 111.7(7) . . ?
C45 Si2 C46 104.9(7) . . ?
C47 Si2 C46 115.4(9) . . ?
C48 Si2 C46 109.0(7) . . ?
C44 C45 Si2 168.6(15) . . ?
C49 C46 C50 110.4(13) . . ?
C49 C46 Si2 113.9(14) . . ?
C50 C46 Si2 110.4(11) . . ?
C52 C47 C51 110.7(12) . . ?
C52 C47 Si2 115.6(11) . . ?
C51 C47 Si2 116.6(14) . . ?
C54 C48 C53 110.2(12) . . ?
C54 C48 Si2 114.0(10) . . ?
C53 C48 Si2 111.5(8) . . ?
C55 Si3 C56 106.7(7) . . ?
C55 Si3 C58 106.9(7) . . ?
C56 Si3 C58 110.3(7) . . ?
C55 Si3 C57 105.1(6) . . ?
C56 Si3 C57 117.2(7) . . ?
C58 Si3 C57 110.1(7) . . ?
C44 C55 Si3 173.5(12) . . ?
C60 C56 C59 111.3(12) . . ?
C60 C56 Si3 113.6(10) . . ?
C59 C56 Si3 113.7(10) . . ?
C61 C57 C62 109.9(12) . . ?
C61 C57 Si3 112.2(10) . . ?
C62 C57 Si3 113.3(11) . . ?
C64 C58 C63 112.4(14) . . ?
C64 C58 Si3 111.3(9) . . ?
C63 C58 Si3 112.9(11) . . ?

_refine_diff_density_max         0.613
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.114

# start Validation Reply Form
_vrf_RINTA01_TIPS-ATT            
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystal presents too thin and includes disorder, 
resulting in poor diffraction data. 
;
_vrf_PLAT020_TIPS-ATT            
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.202 Report
RESPONSE: The crystal presents too thin and includes disorder, 
resulting in poor diffraction data.
;
_vrf_PLAT084_TIPS-ATT            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE: The crystal presents too thin and includes disorder, 
resulting in poor diffraction data.
;
_vrf_PLAT213_TIPS-ATT            
;
PROBLEM: Atom C47             has ADP max/min Ratio .....        4.1 prolat
RESPONSE: Above mentioned factors contribute to 
the increasing of uncertainty on the atom positions.
;
# end Validation Reply Form

