# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_si019b
_database_code_depnum_ccdc_archive 'CCDC 2345107'
loop_
_audit_author_name
_audit_author_address
'Shintaro Ishida'
;Tohoku University
Japan
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H37 P S2 Si3'
_chemical_formula_weight         552.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   17.3438(4)
_cell_length_b                   7.4997(2)
_cell_length_c                   23.1443(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.611(2)
_cell_angle_gamma                90
_cell_volume                     3009.27(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    27388
_cell_measurement_theta_min      3.3460
_cell_measurement_theta_max      31.6300

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.365
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_T_min  0.82690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            48644
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.427
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6881
_reflns_number_gt                6294
_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       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0412P)²+2.9649P] 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         6881
_refine_ls_number_parameters     368
_refine_ls_number_restraints     261
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.070
_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
P1 P 0.54813(3) 0.37035(7) 0.23692(2) 0.03220(13) Uani 1 1 d . . . . .
C1 C 0.53983(12) 0.1997(3) 0.28964(9) 0.0311(4) Uani 1 1 d . . . . .
C2 C 0.55870(12) 0.0255(3) 0.25968(9) 0.0310(4) Uani 1 1 d . . . . .
H1 H 0.510352 -0.035835 0.247573 0.037 Uiso 1 1 calc R U . . .
H2 H 0.587674 -0.053493 0.286810 0.037 Uiso 1 1 calc R U . . .
C3 C 0.60698(12) 0.0626(3) 0.20683(9) 0.0314(4) Uani 1 1 d . . . . .
H3 H 0.601846 -0.038116 0.179345 0.038 Uiso 1 1 calc R U . . .
H4 H 0.662006 0.073053 0.218910 0.038 Uiso 1 1 calc R U . . .
C4 C 0.57998(11) 0.2393(2) 0.17619(8) 0.0274(4) Uani 1 1 d . . . . .
S1 S 0.48568(5) 0.58107(8) 0.22551(3) 0.05390(19) Uani 1 1 d . . . . .
S2 S 0.62901(4) 0.34476(9) 0.30420(3) 0.04519(16) Uani 1 1 d . . . . .
Si1 Si 0.47653(4) 0.19459(8) 0.35490(3) 0.03467(14) Uani 1 1 d . . . . .
C6 C 0.38833(14) 0.0661(4) 0.33440(12) 0.0500(6) Uani 1 1 d . . . . .
H5 H 0.402760 -0.055678 0.323747 0.075 Uiso 1 1 calc R U . . .
H6 H 0.361889 0.123835 0.301436 0.075 Uiso 1 1 calc R U . . .
H7 H 0.353842 0.062245 0.367195 0.075 Uiso 1 1 calc R U . . .
C5 C 0.45138(19) 0.4216(4) 0.37952(12) 0.0534(7) Uani 1 1 d . . . . .
H8 H 0.417793 0.413216 0.412767 0.080 Uiso 1 1 calc R U . . .
H9 H 0.424437 0.485592 0.348051 0.080 Uiso 1 1 calc R U . . .
H10 H 0.498593 0.486050 0.390789 0.080 Uiso 1 1 calc R U . . .
C12 C 0.5440(6) -0.1205(13) 0.4034(5) 0.0426(17) Uani 0.67(3) 1 d . U P A 1
H11 H 0.516834 -0.179423 0.372743 0.051 Uiso 0.67(3) 1 calc R U P A 1
C11 C 0.5913(5) -0.2155(12) 0.4409(5) 0.0491(18) Uani 0.67(3) 1 d . U P A 1
H12 H 0.597220 -0.340287 0.435631 0.059 Uiso 0.67(3) 1 calc R U P A 1
C10 C 0.6304(5) -0.1317(16) 0.4862(5) 0.049(2) Uani 0.67(3) 1 d . U P A 1
H13 H 0.662767 -0.198916 0.511848 0.058 Uiso 0.67(3) 1 calc R U P A 1
C9 C 0.6224(6) 0.0485(17) 0.4940(4) 0.0502(19) Uani 0.67(3) 1 d . U P A 1
H14 H 0.647958 0.106297 0.525687 0.060 Uiso 0.67(3) 1 calc R U P A 1
C8 C 0.5763(7) 0.1465(14) 0.4549(4) 0.0424(18) Uani 0.67(3) 1 d . U P A 1
H15 H 0.572849 0.272226 0.459118 0.051 Uiso 0.67(3) 1 calc R U P A 1
Si2 Si 0.49354(3) 0.19188(8) 0.12370(2) 0.02872(13) Uani 1 1 d . . . . .
C19 C 0.47246(16) 0.3816(4) 0.07361(12) 0.0539(7) Uani 1 1 d . . . . .
H16 H 0.516353 0.399931 0.048529 0.081 Uiso 1 1 calc R U . . .
H17 H 0.463667 0.490011 0.096118 0.081 Uiso 1 1 calc R U . . .
H18 H 0.426267 0.354475 0.049862 0.081 Uiso 1 1 calc R U . . .
C20 C 0.51562(12) -0.0106(3) 0.08046(10) 0.0407(5) Uani 1 1 d . . . . .
H19 H 0.473132 -0.033498 0.052636 0.061 Uiso 1 1 calc R U . . .
H20 H 0.521947 -0.113330 0.106342 0.061 Uiso 1 1 calc R U . . .
H21 H 0.563374 0.008503 0.059680 0.061 Uiso 1 1 calc R U . . .
C21 C 0.40048(11) 0.1380(3) 0.15985(8) 0.0308(4) Uani 1 1 d . . . . .
C22 C 0.38171(12) -0.0392(3) 0.17229(9) 0.0347(4) Uani 1 1 d . . . . .
H22 H 0.419686 -0.128919 0.167591 0.042 Uiso 1 1 calc R U . . .
C23 C 0.30968(14) -0.0882(4) 0.19121(10) 0.0455(6) Uani 1 1 d . . . . .
H23 H 0.298937 -0.209563 0.199554 0.055 Uiso 1 1 calc R U . . .
C24 C 0.25363(14) 0.0400(5) 0.19787(11) 0.0543(7) Uani 1 1 d . . . . .
H24 H 0.204065 0.007487 0.210804 0.065 Uiso 1 1 calc R U . . .
C25 C 0.26989(15) 0.2145(5) 0.18572(11) 0.0547(7) Uani 1 1 d . . . . .
H25 H 0.231132 0.302707 0.189972 0.066 Uiso 1 1 calc R U . . .
C26 C 0.34266(14) 0.2645(4) 0.16718(10) 0.0439(5) Uani 1 1 d . . . . .
H26 H 0.352939 0.386461 0.159433 0.053 Uiso 1 1 calc R U . . .
Si3 Si 0.66615(4) 0.34719(8) 0.13866(3) 0.03685(15) Uani 1 1 d . . . . .
C27 C 0.75656(15) 0.3298(5) 0.18440(13) 0.0625(8) Uani 1 1 d . . . . .
H27 H 0.798338 0.393610 0.165631 0.094 Uiso 1 1 calc R U . . .
H28 H 0.770721 0.204023 0.189112 0.094 Uiso 1 1 calc R U . . .
H29 H 0.747972 0.382643 0.222406 0.094 Uiso 1 1 calc R U . . .
C28 C 0.6494(2) 0.5879(4) 0.12303(17) 0.0741(10) Uani 1 1 d . . . . .
H30 H 0.692473 0.635192 0.101216 0.111 Uiso 1 1 calc R U . . .
H31 H 0.645511 0.653506 0.159459 0.111 Uiso 1 1 calc R U . . .
H32 H 0.601311 0.601785 0.100183 0.111 Uiso 1 1 calc R U . . .
C29 C 0.68507(12) 0.2242(3) 0.07050(9) 0.0327(4) Uani 1 1 d . . . . .
C30 C 0.66788(13) 0.2956(4) 0.01581(11) 0.0432(5) Uani 1 1 d . . . . .
H33 H 0.645388 0.410954 0.013114 0.052 Uiso 1 1 calc R U . . .
C31 C 0.68253(15) 0.2041(4) -0.03411(11) 0.0517(6) Uani 1 1 d . . . . .
H34 H 0.669984 0.256152 -0.070596 0.062 Uiso 1 1 calc R U . . .
C32 C 0.71518(15) 0.0380(4) -0.03139(12) 0.0538(7) Uani 1 1 d . . . . .
H35 H 0.724812 -0.025776 -0.065908 0.065 Uiso 1 1 calc R U . . .
C33 C 0.73410(15) -0.0367(4) 0.02185(12) 0.0485(6) Uani 1 1 d . . . . .
H36 H 0.757283 -0.151341 0.023895 0.058 Uiso 1 1 calc R U . . .
C34 C 0.71920(13) 0.0559(3) 0.07221(10) 0.0380(5) Uani 1 1 d . . . . .
H37 H 0.732514 0.003723 0.108531 0.046 Uiso 1 1 calc R U . . .
C17 C 0.6059(13) -0.167(4) 0.4545(9) 0.056(4) Uani 0.33(3) 1 d . U P A 2
H38 H 0.618791 -0.290402 0.452862 0.067 Uiso 0.33(3) 1 calc R U P A 2
C16 C 0.6318(11) -0.063(4) 0.4975(8) 0.055(4) Uani 0.33(3) 1 d . U P A 2
H39 H 0.665349 -0.113553 0.526314 0.066 Uiso 0.33(3) 1 calc R U P A 2
C15 C 0.6119(10) 0.115(4) 0.5018(8) 0.052(3) Uani 0.33(3) 1 d . U P A 2
H40 H 0.631388 0.183100 0.533497 0.063 Uiso 0.33(3) 1 calc R U P A 2
C14 C 0.5635(11) 0.194(3) 0.4603(8) 0.040(3) Uani 0.33(3) 1 d . U P A 2
H41 H 0.548620 0.315315 0.465140 0.048 Uiso 0.33(3) 1 calc R U P A 2
C18 C 0.5582(13) -0.086(3) 0.4115(9) 0.047(3) Uani 0.33(3) 1 d . U P A 2
H42 H 0.539550 -0.160192 0.380970 0.056 Uiso 0.33(3) 1 calc R U P A 2
C13 C 0.5353(15) 0.097(4) 0.4095(13) 0.042(4) Uani 0.33(3) 1 d . U P A 2
C7 C 0.5362(8) 0.0646(16) 0.4110(5) 0.0345(19) Uani 0.67(3) 1 d . U P A 1


_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
P1 C1 1.777(2) . ?
P1 C4 1.814(2) . ?
P1 S1 1.9298(8) . ?
P1 S2 2.0752(8) . ?
C1 C2 1.519(3) . ?
C1 Si1 1.892(2) . ?
C1 S2 1.913(2) . ?
C2 C3 1.527(3) . ?
C3 C4 1.568(3) . ?
C4 Si3 1.927(2) . ?
C4 Si2 1.9360(19) . ?
Si1 C13 1.76(3) . ?
Si1 C5 1.851(3) . ?
Si1 C6 1.858(3) . ?
Si1 C7 1.906(10) . ?
C12 C11 1.376(10) . ?
C12 C7 1.406(10) . ?
C11 C10 1.383(8) . ?
C10 C9 1.371(8) . ?
C9 C8 1.399(9) . ?
C8 C7 1.362(14) . ?
Si2 C20 1.864(2) . ?
Si2 C19 1.865(2) . ?
Si2 C21 1.883(2) . ?
C21 C26 1.394(3) . ?
C21 C22 1.400(3) . ?
C22 C23 1.385(3) . ?
C23 C24 1.379(4) . ?
C24 C25 1.370(5) . ?
C25 C26 1.396(4) . ?
Si3 C28 1.863(3) . ?
Si3 C29 1.865(2) . ?
Si3 C27 1.872(3) . ?
C29 C34 1.394(3) . ?
C29 C30 1.399(3) . ?
C30 C31 1.374(4) . ?
C31 C32 1.369(4) . ?
C32 C33 1.385(4) . ?
C33 C34 1.387(3) . ?
C17 C16 1.33(2) . ?
C17 C18 1.42(2) . ?
C16 C15 1.383(18) . ?
C15 C14 1.394(19) . ?
C14 C13 1.46(3) . ?
C18 C13 1.43(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C4 100.04(9) . . ?
C1 P1 S1 128.89(8) . . ?
C4 P1 S1 121.30(7) . . ?
C1 P1 S2 58.95(7) . . ?
C4 P1 S2 108.49(7) . . ?
S1 P1 S2 122.91(4) . . ?
C2 C1 P1 106.46(14) . . ?
C2 C1 Si1 118.96(14) . . ?
P1 C1 Si1 128.51(12) . . ?
C2 C1 S2 112.70(15) . . ?
P1 C1 S2 68.32(7) . . ?
Si1 C1 S2 110.81(10) . . ?
C1 C2 C3 109.81(16) . . ?
C2 C3 C4 110.65(16) . . ?
C3 C4 P1 101.59(13) . . ?
C3 C4 Si3 109.45(14) . . ?
P1 C4 Si3 112.26(10) . . ?
C3 C4 Si2 110.14(13) . . ?
P1 C4 Si2 109.79(10) . . ?
Si3 C4 Si2 113.01(10) . . ?
C1 S2 P1 52.72(6) . . ?
C13 Si1 C5 107.3(10) . . ?
C13 Si1 C6 115.0(10) . . ?
C5 Si1 C6 110.87(14) . . ?
C13 Si1 C1 104.1(9) . . ?
C5 Si1 C1 111.97(12) . . ?
C6 Si1 C1 107.37(11) . . ?
C5 Si1 C7 112.9(4) . . ?
C6 Si1 C7 109.7(4) . . ?
C1 Si1 C7 103.7(4) . . ?
C11 C12 C7 119.3(7) . . ?
C12 C11 C10 120.9(7) . . ?
C9 C10 C11 119.9(6) . . ?
C10 C9 C8 119.4(7) . . ?
C7 C8 C9 121.1(7) . . ?
C20 Si2 C19 109.11(13) . . ?
C20 Si2 C21 104.80(10) . . ?
C19 Si2 C21 106.52(11) . . ?
C20 Si2 C4 108.63(9) . . ?
C19 Si2 C4 112.62(12) . . ?
C21 Si2 C4 114.77(9) . . ?
C26 C21 C22 116.6(2) . . ?
C26 C21 Si2 122.47(18) . . ?
C22 C21 Si2 120.15(16) . . ?
C23 C22 C21 122.3(2) . . ?
C24 C23 C22 119.7(3) . . ?
C25 C24 C23 119.6(2) . . ?
C24 C25 C26 120.8(2) . . ?
C21 C26 C25 121.0(3) . . ?
C28 Si3 C29 110.22(14) . . ?
C28 Si3 C27 107.53(17) . . ?
C29 Si3 C27 106.22(12) . . ?
C28 Si3 C4 112.05(13) . . ?
C29 Si3 C4 109.32(9) . . ?
C27 Si3 C4 111.33(12) . . ?
C34 C29 C30 116.9(2) . . ?
C34 C29 Si3 120.57(17) . . ?
C30 C29 Si3 122.52(18) . . ?
C31 C30 C29 122.0(2) . . ?
C32 C31 C30 120.1(2) . . ?
C31 C32 C33 119.8(3) . . ?
C32 C33 C34 120.0(3) . . ?
C33 C34 C29 121.2(2) . . ?
C16 C17 C18 116.8(15) . . ?
C17 C16 C15 122.6(15) . . ?
C16 C15 C14 120.8(16) . . ?
C15 C14 C13 121.5(15) . . ?
C17 C18 C13 126.4(18) . . ?
C18 C13 C14 112(2) . . ?
C18 C13 Si1 125(2) . . ?
C14 C13 Si1 123.0(17) . . ?
C8 C7 C12 119.3(8) . . ?
C8 C7 Si1 122.3(7) . . ?
C12 C7 Si1 118.2(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
C4 P1 C1 C2 -2.77(15) . . . . ?
S1 P1 C1 C2 142.38(11) . . . . ?
S2 P1 C1 C2 -108.40(15) . . . . ?
C4 P1 C1 Si1 -154.45(13) . . . . ?
S1 P1 C1 Si1 -9.31(18) . . . . ?
S2 P1 C1 Si1 99.92(14) . . . . ?
C4 P1 C1 S2 105.63(8) . . . . ?
S1 P1 C1 S2 -109.23(7) . . . . ?
P1 C1 C2 C3 22.42(19) . . . . ?
Si1 C1 C2 C3 177.31(13) . . . . ?
S2 C1 C2 C3 -50.49(18) . . . . ?
C1 C2 C3 C4 -36.8(2) . . . . ?
C2 C3 C4 P1 31.85(18) . . . . ?
C2 C3 C4 Si3 150.70(14) . . . . ?
C2 C3 C4 Si2 -84.46(17) . . . . ?
C1 P1 C4 C3 -16.43(14) . . . . ?
S1 P1 C4 C3 -165.06(10) . . . . ?
S2 P1 C4 C3 44.02(13) . . . . ?
C1 P1 C4 Si3 -133.26(10) . . . . ?
S1 P1 C4 Si3 78.12(11) . . . . ?
S2 P1 C4 Si3 -72.80(10) . . . . ?
C1 P1 C4 Si2 100.14(10) . . . . ?
S1 P1 C4 Si2 -48.48(12) . . . . ?
S2 P1 C4 Si2 160.60(7) . . . . ?
C2 C1 Si1 C13 71.0(11) . . . . ?
P1 C1 Si1 C13 -140.3(10) . . . . ?
S2 C1 Si1 C13 -62.0(10) . . . . ?
C2 C1 Si1 C5 -173.32(16) . . . . ?
P1 C1 Si1 C5 -24.65(18) . . . . ?
S2 C1 Si1 C5 53.66(15) . . . . ?
C2 C1 Si1 C6 -51.41(18) . . . . ?
P1 C1 Si1 C6 97.26(16) . . . . ?
S2 C1 Si1 C6 175.57(12) . . . . ?
C2 C1 Si1 C7 64.6(4) . . . . ?
P1 C1 Si1 C7 -146.7(4) . . . . ?
S2 C1 Si1 C7 -68.4(4) . . . . ?
C7 C12 C11 C10 0.8(16) . . . . ?
C12 C11 C10 C9 -0.2(13) . . . . ?
C11 C10 C9 C8 -1.8(12) . . . . ?
C10 C9 C8 C7 3.3(15) . . . . ?
C20 Si2 C21 C26 -141.86(18) . . . . ?
C19 Si2 C21 C26 -26.3(2) . . . . ?
C4 Si2 C21 C26 99.07(18) . . . . ?
C20 Si2 C21 C22 27.93(18) . . . . ?
C19 Si2 C21 C22 143.50(18) . . . . ?
C4 Si2 C21 C22 -91.14(17) . . . . ?
C26 C21 C22 C23 -0.3(3) . . . . ?
Si2 C21 C22 C23 -170.67(16) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C23 C24 C25 C26 -0.6(4) . . . . ?
C22 C21 C26 C25 -0.3(3) . . . . ?
Si2 C21 C26 C25 169.81(18) . . . . ?
C24 C25 C26 C21 0.8(4) . . . . ?
C28 Si3 C29 C34 162.6(2) . . . . ?
C27 Si3 C29 C34 46.4(2) . . . . ?
C4 Si3 C29 C34 -73.79(18) . . . . ?
C28 Si3 C29 C30 -15.8(2) . . . . ?
C27 Si3 C29 C30 -132.0(2) . . . . ?
C4 Si3 C29 C30 107.74(19) . . . . ?
C34 C29 C30 C31 1.1(3) . . . . ?
Si3 C29 C30 C31 179.59(19) . . . . ?
C29 C30 C31 C32 -0.3(4) . . . . ?
C30 C31 C32 C33 -0.7(4) . . . . ?
C31 C32 C33 C34 0.7(4) . . . . ?
C32 C33 C34 C29 0.2(4) . . . . ?
C30 C29 C34 C33 -1.0(3) . . . . ?
Si3 C29 C34 C33 -179.57(18) . . . . ?
C18 C17 C16 C15 2(3) . . . . ?
C17 C16 C15 C14 -1(3) . . . . ?
C16 C15 C14 C13 -3(3) . . . . ?
C16 C17 C18 C13 0(3) . . . . ?
C17 C18 C13 C14 -3(3) . . . . ?
C17 C18 C13 Si1 179.4(18) . . . . ?
C15 C14 C13 C18 5(3) . . . . ?
C15 C14 C13 Si1 -178.0(17) . . . . ?
C5 Si1 C13 C18 170.5(19) . . . . ?
C6 Si1 C13 C18 47(2) . . . . ?
C1 Si1 C13 C18 -71(2) . . . . ?
C5 Si1 C13 C14 -6(2) . . . . ?
C6 Si1 C13 C14 -130.3(19) . . . . ?
C1 Si1 C13 C14 112(2) . . . . ?
C9 C8 C7 C12 -2.6(18) . . . . ?
C9 C8 C7 Si1 -177.1(8) . . . . ?
C11 C12 C7 C8 0.6(18) . . . . ?
C11 C12 C7 Si1 175.3(9) . . . . ?

_refine_diff_density_max         0.503
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.055



# start Validation Reply Form
_vrf_PLAT910_si019b              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: Theta min is 3.43 degree. These low angle reflections are
missing due to the beam stopper.

;
# end Validation Reply Form
####################################################################### 
# 
# 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_si021a
_database_code_depnum_ccdc_archive 'CCDC 2345108'
loop_
_audit_author_name
_audit_author_address
'Shintaro Ishida'
;Tohoku University
Japan
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H48 Cl P Si4'
_chemical_formula_weight         659.52

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.1335(5)
_cell_length_b                   13.1016(3)
_cell_length_c                   16.7859(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.240(2)
_cell_angle_gamma                90
_cell_volume                     3547.28(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    13047
_cell_measurement_theta_min      2.4660
_cell_measurement_theta_max      30.1230

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.313
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_T_min  0.38192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.524
_oxdiff_exptl_absorpt_empirical_full_max 2.250
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            32282
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.525
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8108
_reflns_number_gt                7305
_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 1.171.40.61a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_structure_solution    'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0376P)²+5.4025P] 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         8108
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1255
_refine_ls_wR_factor_gt          0.1226
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_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
P1 P 0.14420(7) 0.81204(7) 0.01844(5) 0.01877(19) Uani 0.799(2) 1 d . . P A 1
Cl1 Cl 0.26204(4) 0.87261(5) 0.04717(4) 0.0245(2) Uani 0.799(2) 1 d . . P A 1
C1 C 0.11864(13) 0.71461(18) 0.09769(12) 0.0203(4) Uani 1 1 d . . . . .
C2 C 0.13504(14) 0.60988(18) 0.05516(13) 0.0236(5) Uani 1 1 d . . . . .
H1 H 0.192893 0.587689 0.065769 0.028 Uiso 1 1 calc R U . . .
H2 H 0.097355 0.556933 0.075800 0.028 Uiso 1 1 calc R U . . .
C3 C 0.11994(14) 0.62383(17) -0.03425(13) 0.0224(4) Uani 1 1 d . . . . .
H3 H 0.060194 0.634834 -0.045904 0.027 Uiso 1 1 calc R U . . .
H4 H 0.138055 0.562330 -0.063389 0.027 Uiso 1 1 calc R U . . .
C4 C 0.17118(13) 0.71910(17) -0.06062(12) 0.0206(4) Uani 1 1 d . . . . .
P2 P 0.1787(3) 0.7956(3) 0.0388(3) 0.0288(9) Uani 0.201(2) 1 d . . P A 2
Cl2 Cl 0.0914(2) 0.9156(2) 0.0272(2) 0.0371(9) Uani 0.201(2) 1 d . . P A 2
Si1 Si 0.17896(4) 0.72658(6) 0.19702(4) 0.02406(15) Uani 1 1 d . . . . .
C5 C 0.18551(15) 0.8610(2) 0.23447(14) 0.0323(6) Uani 1 1 d . . . . .
H5 H 0.215736 0.862238 0.285737 0.048 Uiso 1 1 calc R U . . .
H6 H 0.129460 0.887999 0.241376 0.048 Uiso 1 1 calc R U . . .
H7 H 0.214748 0.903223 0.195910 0.048 Uiso 1 1 calc R U . . .
C6 C 0.28632(14) 0.6752(2) 0.19218(14) 0.0348(6) Uani 1 1 d . . . . .
H8 H 0.316143 0.710303 0.149963 0.052 Uiso 1 1 calc R U . . .
H9 H 0.284120 0.601881 0.180620 0.052 Uiso 1 1 calc R U . . .
H10 H 0.315211 0.686238 0.243409 0.052 Uiso 1 1 calc R U . . .
C7 C 0.12930(13) 0.6440(2) 0.27486(13) 0.0261(5) Uani 1 1 d . . . . .
C8 C 0.09530(13) 0.6829(2) 0.34449(13) 0.0279(5) Uani 1 1 d . . . . .
H11 H 0.092233 0.754727 0.351503 0.034 Uiso 1 1 calc R U . . .
C9 C 0.06585(15) 0.6191(2) 0.40376(15) 0.0357(6) Uani 1 1 d . . . . .
H12 H 0.043897 0.647583 0.450886 0.043 Uiso 1 1 calc R U . . .
C10 C 0.06843(17) 0.5153(3) 0.39434(17) 0.0418(7) Uani 1 1 d . . . . .
H13 H 0.048260 0.471698 0.434799 0.050 Uiso 1 1 calc R U . . .
C11 C 0.10050(18) 0.4742(2) 0.32573(18) 0.0424(7) Uani 1 1 d . . . . .
H14 H 0.101426 0.402299 0.318484 0.051 Uiso 1 1 calc R U . . .
C12 C 0.13134(16) 0.5379(2) 0.26744(15) 0.0343(6) Uani 1 1 d . . . . .
H15 H 0.154485 0.508604 0.221192 0.041 Uiso 1 1 calc R U . . .
Si2 Si 0.00212(3) 0.73177(5) 0.11982(3) 0.01782(13) Uani 1 1 d . . . . .
C13 C -0.01705(15) 0.8413(2) 0.18818(14) 0.0298(5) Uani 1 1 d . . . . .
H16 H -0.076885 0.850433 0.194189 0.045 Uiso 1 1 calc R U . . .
H17 H 0.006760 0.903618 0.165831 0.045 Uiso 1 1 calc R U . . .
H18 H 0.008906 0.827445 0.240376 0.045 Uiso 1 1 calc R U . . .
C14 C -0.04121(14) 0.61413(19) 0.16665(14) 0.0263(5) Uani 1 1 d . . . . .
H19 H -0.021533 0.609574 0.222183 0.039 Uiso 1 1 calc R U . . .
H20 H -0.022864 0.553819 0.137338 0.039 Uiso 1 1 calc R U . . .
H21 H -0.101905 0.617428 0.164948 0.039 Uiso 1 1 calc R U . . .
C15 C -0.06908(13) 0.7546(2) 0.03162(13) 0.0250(5) Uani 1 1 d . . . . .
C16 C -0.10784(15) 0.6724(2) -0.00763(14) 0.0353(6) Uani 1 1 d . . . . .
H22 H -0.091009 0.604709 0.005005 0.042 Uiso 1 1 calc R U . . .
C17 C -0.17008(17) 0.6878(3) -0.06437(16) 0.0551(10) Uani 1 1 d . . . . .
H23 H -0.195243 0.631190 -0.090664 0.066 Uiso 1 1 calc R U . . .
C18 C -0.19526(17) 0.7852(4) -0.08246(17) 0.0652(13) Uani 1 1 d . . . . .
H24 H -0.238841 0.795704 -0.120543 0.078 Uiso 1 1 calc R U . . .
C19 C -0.1578(2) 0.8683(3) -0.04574(17) 0.0634(12) Uani 1 1 d . . . . .
H25 H -0.174978 0.935560 -0.059250 0.076 Uiso 1 1 calc R U . . .
C20 C -0.09469(19) 0.8531(2) 0.01111(15) 0.0416(7) Uani 1 1 d . . . . .
H26 H -0.068928 0.910310 0.036103 0.050 Uiso 1 1 calc R U . . .
Si3 Si 0.12609(4) 0.78499(6) -0.15542(4) 0.02669(16) Uani 1 1 d . . . . .
C21 C 0.01100(17) 0.7849(3) -0.15786(17) 0.0576(11) Uani 1 1 d . . . . .
H27 H -0.009291 0.824156 -0.112568 0.086 Uiso 1 1 calc R U . . .
H28 H -0.009218 0.714527 -0.154610 0.086 Uiso 1 1 calc R U . . .
H29 H -0.009243 0.815991 -0.207691 0.086 Uiso 1 1 calc R U . . .
C22 C 0.1624(2) 0.9201(2) -0.16077(16) 0.0418(7) Uani 1 1 d . . . . .
H30 H 0.136007 0.953813 -0.206851 0.063 Uiso 1 1 calc R U . . .
H31 H 0.222752 0.921341 -0.166330 0.063 Uiso 1 1 calc R U . . .
H32 H 0.147557 0.956133 -0.111938 0.063 Uiso 1 1 calc R U . . .
C23 C 0.15214(14) 0.71945(19) -0.25095(14) 0.0244(5) Uani 1 1 d . . . . .
C24 C 0.11548(15) 0.6255(2) -0.27073(16) 0.0335(6) Uani 1 1 d . . . . .
H33 H 0.080119 0.593746 -0.233612 0.040 Uiso 1 1 calc R U . . .
C25 C 0.12930(18) 0.5780(2) -0.34250(19) 0.0423(7) Uani 1 1 d . . . . .
H34 H 0.104222 0.513918 -0.354006 0.051 Uiso 1 1 calc R U . . .
C26 C 0.17975(17) 0.6238(3) -0.39777(18) 0.0442(7) Uani 1 1 d . . . . .
H35 H 0.189744 0.591014 -0.447126 0.053 Uiso 1 1 calc R U . . .
C27 C 0.21529(16) 0.7167(3) -0.38095(15) 0.0391(7) Uani 1 1 d . . . . .
H36 H 0.249282 0.748869 -0.419062 0.047 Uiso 1 1 calc R U . . .
C28 C 0.20161(14) 0.7639(2) -0.30828(14) 0.0271(5) Uani 1 1 d . . . . .
H37 H 0.226708 0.828132 -0.297445 0.032 Uiso 1 1 calc R U . . .
Si4 Si 0.28448(4) 0.67884(5) -0.08148(4) 0.02119(14) Uani 1 1 d . . . . .
C29 C 0.28096(16) 0.5622(2) -0.14583(17) 0.0383(6) Uani 1 1 d . . . . .
H38 H 0.252020 0.578094 -0.196250 0.058 Uiso 1 1 calc R U . . .
H39 H 0.251420 0.507648 -0.118380 0.058 Uiso 1 1 calc R U . . .
H40 H 0.337603 0.539879 -0.156566 0.058 Uiso 1 1 calc R U . . .
C30 C 0.34193(15) 0.7800(2) -0.13563(15) 0.0326(6) Uani 1 1 d . . . . .
H41 H 0.398528 0.756572 -0.145294 0.049 Uiso 1 1 calc R U . . .
H42 H 0.343863 0.842310 -0.103397 0.049 Uiso 1 1 calc R U . . .
H43 H 0.313589 0.794128 -0.186663 0.049 Uiso 1 1 calc R U . . .
C31 C 0.35747(13) 0.63998(19) 0.00282(13) 0.0239(5) Uani 1 1 d . . . . .
C32 C 0.41864(14) 0.7071(2) 0.03218(15) 0.0316(5) Uani 1 1 d . . . . .
H44 H 0.417763 0.776172 0.014889 0.038 Uiso 1 1 calc R U . . .
C33 C 0.48029(16) 0.6760(3) 0.08558(16) 0.0460(8) Uani 1 1 d . . . . .
H45 H 0.520722 0.723396 0.104386 0.055 Uiso 1 1 calc R U . . .
C34 C 0.48288(19) 0.5769(3) 0.11117(18) 0.0538(10) Uani 1 1 d . . . . .
H46 H 0.524543 0.555751 0.148463 0.065 Uiso 1 1 calc R U . . .
C35 C 0.4252(2) 0.5081(3) 0.08289(18) 0.0519(9) Uani 1 1 d . . . . .
H47 H 0.427695 0.439076 0.100006 0.062 Uiso 1 1 calc R U . . .
C36 C 0.36265(18) 0.5391(2) 0.02900(16) 0.0362(6) Uani 1 1 d . . . . .
H48 H 0.323149 0.490631 0.009978 0.043 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C4 1.860(2) . ?
P1 C1 1.896(2) . ?
P1 Cl1 2.1064(12) . ?
C1 C2 1.572(3) . ?
C1 P2 1.757(4) . ?
C1 Si1 1.919(2) . ?
C1 Si2 1.937(2) . ?
C2 C3 1.526(3) . ?
C3 C4 1.566(3) . ?
C4 Si3 1.938(2) . ?
C4 Si4 1.942(2) . ?
C4 P2 1.948(4) . ?
P2 Cl2 2.117(6) . ?
Si1 C6 1.862(2) . ?
Si1 C5 1.873(3) . ?
Si1 C7 1.888(3) . ?
C7 C12 1.396(4) . ?
C7 C8 1.398(3) . ?
C8 C9 1.391(4) . ?
C9 C10 1.370(4) . ?
C10 C11 1.382(4) . ?
C11 C12 1.387(4) . ?
Si2 C13 1.868(2) . ?
Si2 C14 1.872(2) . ?
Si2 C15 1.878(2) . ?
C15 C20 1.396(4) . ?
C15 C16 1.402(4) . ?
C16 C17 1.384(4) . ?
C17 C18 1.371(6) . ?
C18 C19 1.384(6) . ?
C19 C20 1.394(4) . ?
Si3 C21 1.856(3) . ?
Si3 C22 1.868(3) . ?
Si3 C23 1.875(2) . ?
C23 C28 1.391(3) . ?
C23 C24 1.402(4) . ?
C24 C25 1.379(4) . ?
C25 C26 1.384(5) . ?
C26 C27 1.373(4) . ?
C27 C28 1.389(3) . ?
Si4 C30 1.865(3) . ?
Si4 C29 1.871(3) . ?
Si4 C31 1.891(2) . ?
C31 C36 1.395(4) . ?
C31 C32 1.403(4) . ?
C32 C33 1.386(4) . ?
C33 C34 1.367(5) . ?
C34 C35 1.373(5) . ?
C35 C36 1.400(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
C4 P1 C1 96.76(10) . . ?
C4 P1 Cl1 100.72(8) . . ?
C1 P1 Cl1 107.58(8) . . ?
C2 C1 P2 99.86(19) . . ?
C2 C1 P1 103.16(14) . . ?
C2 C1 Si1 112.26(15) . . ?
P2 C1 Si1 99.4(2) . . ?
P1 C1 Si1 116.16(12) . . ?
C2 C1 Si2 111.22(14) . . ?
P2 C1 Si2 126.0(2) . . ?
P1 C1 Si2 106.45(11) . . ?
Si1 C1 Si2 107.45(10) . . ?
C3 C2 C1 108.49(18) . . ?
C2 C3 C4 107.42(18) . . ?
C3 C4 P1 100.78(14) . . ?
C3 C4 Si3 113.32(15) . . ?
P1 C4 Si3 101.81(11) . . ?
C3 C4 Si4 109.83(15) . . ?
P1 C4 Si4 122.85(12) . . ?
Si3 C4 Si4 108.12(10) . . ?
C3 C4 P2 101.06(17) . . ?
Si3 C4 P2 119.3(2) . . ?
Si4 C4 P2 104.63(19) . . ?
C1 P2 C4 98.4(2) . . ?
C1 P2 Cl2 97.2(2) . . ?
C4 P2 Cl2 105.9(3) . . ?
C6 Si1 C5 108.01(13) . . ?
C6 Si1 C7 103.42(12) . . ?
C5 Si1 C7 109.17(11) . . ?
C6 Si1 C1 112.79(10) . . ?
C5 Si1 C1 113.11(11) . . ?
C7 Si1 C1 109.86(10) . . ?
C12 C7 C8 116.6(2) . . ?
C12 C7 Si1 119.84(18) . . ?
C8 C7 Si1 123.4(2) . . ?
C9 C8 C7 121.7(3) . . ?
C10 C9 C8 120.1(2) . . ?
C9 C10 C11 119.7(3) . . ?
C10 C11 C12 120.0(3) . . ?
C11 C12 C7 121.8(2) . . ?
C13 Si2 C14 107.84(12) . . ?
C13 Si2 C15 104.79(11) . . ?
C14 Si2 C15 103.56(11) . . ?
C13 Si2 C1 112.41(10) . . ?
C14 Si2 C1 110.96(10) . . ?
C15 Si2 C1 116.54(9) . . ?
C20 C15 C16 117.9(2) . . ?
C20 C15 Si2 120.9(2) . . ?
C16 C15 Si2 120.5(2) . . ?
C17 C16 C15 121.4(3) . . ?
C18 C17 C16 119.7(3) . . ?
C17 C18 C19 120.6(3) . . ?
C18 C19 C20 119.9(3) . . ?
C19 C20 C15 120.5(3) . . ?
C21 Si3 C22 108.32(17) . . ?
C21 Si3 C23 102.91(13) . . ?
C22 Si3 C23 108.46(11) . . ?
C21 Si3 C4 112.05(11) . . ?
C22 Si3 C4 110.43(12) . . ?
C23 Si3 C4 114.28(10) . . ?
C28 C23 C24 116.7(2) . . ?
C28 C23 Si3 122.87(19) . . ?
C24 C23 Si3 120.22(18) . . ?
C25 C24 C23 121.9(3) . . ?
C24 C25 C26 119.9(3) . . ?
C27 C26 C25 119.7(3) . . ?
C26 C27 C28 120.1(3) . . ?
C27 C28 C23 121.7(2) . . ?
C30 Si4 C29 107.93(13) . . ?
C30 Si4 C31 104.36(11) . . ?
C29 Si4 C31 102.87(12) . . ?
C30 Si4 C4 112.01(11) . . ?
C29 Si4 C4 108.00(11) . . ?
C31 Si4 C4 120.77(9) . . ?
C36 C31 C32 116.5(2) . . ?
C36 C31 Si4 121.5(2) . . ?
C32 C31 Si4 121.05(18) . . ?
C33 C32 C31 122.1(3) . . ?
C34 C33 C32 120.0(3) . . ?
C33 C34 C35 119.9(3) . . ?
C34 C35 C36 120.5(3) . . ?
C31 C36 C35 121.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 P1 C1 C2 0.84(15) . . . . ?
Cl1 P1 C1 C2 -102.70(13) . . . . ?
C4 P1 C1 Si1 124.09(13) . . . . ?
Cl1 P1 C1 Si1 20.56(14) . . . . ?
C4 P1 C1 Si2 -116.34(11) . . . . ?
Cl1 P1 C1 Si2 140.13(8) . . . . ?
P2 C1 C2 C3 -49.9(3) . . . . ?
P1 C1 C2 C3 -28.63(19) . . . . ?
Si1 C1 C2 C3 -154.43(14) . . . . ?
Si2 C1 C2 C3 85.12(18) . . . . ?
C1 C2 C3 C4 51.2(2) . . . . ?
C2 C3 C4 P1 -46.57(19) . . . . ?
C2 C3 C4 Si3 -154.57(15) . . . . ?
C2 C3 C4 Si4 84.40(18) . . . . ?
C2 C3 C4 P2 -25.7(3) . . . . ?
C1 P1 C4 C3 25.40(15) . . . . ?
Cl1 P1 C4 C3 134.79(12) . . . . ?
C1 P1 C4 Si3 142.25(11) . . . . ?
Cl1 P1 C4 Si3 -108.36(9) . . . . ?
C1 P1 C4 Si4 -96.87(14) . . . . ?
Cl1 P1 C4 Si4 12.52(14) . . . . ?
C2 C1 P2 C4 28.7(3) . . . . ?
Si1 C1 P2 C4 143.4(2) . . . . ?
Si2 C1 P2 C4 -96.8(2) . . . . ?
C2 C1 P2 Cl2 136.03(19) . . . . ?
Si1 C1 P2 Cl2 -109.22(19) . . . . ?
Si2 C1 P2 Cl2 10.6(3) . . . . ?
C6 Si1 C7 C12 -53.4(2) . . . . ?
C5 Si1 C7 C12 -168.18(19) . . . . ?
C1 Si1 C7 C12 67.3(2) . . . . ?
C6 Si1 C7 C8 121.4(2) . . . . ?
C5 Si1 C7 C8 6.6(2) . . . . ?
C1 Si1 C7 C8 -118.00(19) . . . . ?
C12 C7 C8 C9 0.7(3) . . . . ?
Si1 C7 C8 C9 -174.21(18) . . . . ?
C7 C8 C9 C10 -1.1(4) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C10 C11 C12 1.2(4) . . . . ?
C10 C11 C12 C7 -1.6(4) . . . . ?
C8 C7 C12 C11 0.6(4) . . . . ?
Si1 C7 C12 C11 175.7(2) . . . . ?
C13 Si2 C15 C20 26.4(2) . . . . ?
C14 Si2 C15 C20 139.4(2) . . . . ?
C1 Si2 C15 C20 -98.5(2) . . . . ?
C13 Si2 C15 C16 -143.65(19) . . . . ?
C14 Si2 C15 C16 -30.7(2) . . . . ?
C1 Si2 C15 C16 91.4(2) . . . . ?
C20 C15 C16 C17 -0.6(4) . . . . ?
Si2 C15 C16 C17 169.76(19) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?
C16 C17 C18 C19 1.4(4) . . . . ?
C17 C18 C19 C20 -1.0(4) . . . . ?
C18 C19 C20 C15 -0.2(4) . . . . ?
C16 C15 C20 C19 1.0(4) . . . . ?
Si2 C15 C20 C19 -169.3(2) . . . . ?
C21 Si3 C23 C28 123.5(2) . . . . ?
C22 Si3 C23 C28 8.9(2) . . . . ?
C4 Si3 C23 C28 -114.7(2) . . . . ?
C21 Si3 C23 C24 -50.6(2) . . . . ?
C22 Si3 C23 C24 -165.2(2) . . . . ?
C4 Si3 C23 C24 71.2(2) . . . . ?
C28 C23 C24 C25 1.6(4) . . . . ?
Si3 C23 C24 C25 176.1(2) . . . . ?
C23 C24 C25 C26 -0.9(4) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C25 C26 C27 C28 0.9(4) . . . . ?
C26 C27 C28 C23 -0.1(4) . . . . ?
C24 C23 C28 C27 -1.1(4) . . . . ?
Si3 C23 C28 C27 -175.4(2) . . . . ?
C30 Si4 C31 C36 -144.25(19) . . . . ?
C29 Si4 C31 C36 -31.6(2) . . . . ?
C4 Si4 C31 C36 88.7(2) . . . . ?
C30 Si4 C31 C32 24.5(2) . . . . ?
C29 Si4 C31 C32 137.1(2) . . . . ?
C4 Si4 C31 C32 -102.56(19) . . . . ?
C36 C31 C32 C33 -1.2(3) . . . . ?
Si4 C31 C32 C33 -170.5(2) . . . . ?
C31 C32 C33 C34 0.1(4) . . . . ?
C32 C33 C34 C35 1.1(4) . . . . ?
C33 C34 C35 C36 -1.1(4) . . . . ?
C32 C31 C36 C35 1.1(3) . . . . ?
Si4 C31 C36 C35 170.33(19) . . . . ?
C34 C35 C36 C31 0.0(4) . . . . ?

_refine_diff_density_max         1.147
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.063



####################################################################### 
# 
# 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_si101a_auto
_database_code_depnum_ccdc_archive 'CCDC 2345110'
loop_
_audit_author_name
_audit_author_address
'Shintaro Ishida'
;Tohoku University
Japan
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H37 P S Si3'
_chemical_formula_weight         520.87

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'
S S 0.1246 0.1234 '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'
P P 0.1023 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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.1508(2)
_cell_length_b                   9.70190(10)
_cell_length_c                   22.7273(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.809(2)
_cell_angle_gamma                90
_cell_volume                     2838.35(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33962
_cell_measurement_theta_min      2.6200
_cell_measurement_theta_max      31.2610

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.312
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_T_min  0.87919
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.840
_oxdiff_exptl_absorpt_empirical_full_max 1.180
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            42242
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.629
_diffrn_reflns_theta_max         31.170
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7873
_reflns_number_gt                7069
_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 1.171.42.98a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.98a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.98a (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)+(0.0328P)²+1.2547P] 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         7873
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0706
_refine_ls_wR_factor_gt          0.0675
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_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
P1 P 0.68465(2) 0.77581(3) 0.60152(2) 0.01463(6) Uani 1 1 d . . . . .
C1 C 0.55367(8) 0.75940(10) 0.61754(4) 0.01595(18) Uani 1 1 d . . . . .
C2 C 0.54348(8) 0.61669(10) 0.64403(4) 0.01641(18) Uani 1 1 d . . . . .
H1 H 0.470950 0.583805 0.631847 0.020 Uiso 1 1 calc R U . . .
H2 H 0.561303 0.621358 0.688469 0.020 Uiso 1 1 calc R U . . .
C3 C 0.61683(7) 0.51680(10) 0.62130(4) 0.01547(18) Uani 1 1 d . . . . .
H3 H 0.584411 0.483708 0.580577 0.019 Uiso 1 1 calc R U . . .
H4 H 0.630752 0.436057 0.648391 0.019 Uiso 1 1 calc R U . . .
C4 C 0.72078(7) 0.59322(9) 0.61947(4) 0.01355(17) Uani 1 1 d . . . . .
S1 S 0.54624(2) 0.76132(3) 0.53515(2) 0.01846(6) Uani 1 1 d . . . . .
Si1 Si 0.48357(2) 0.90797(3) 0.64415(2) 0.01795(6) Uani 1 1 d . . . . .
C5 C 0.49273(9) 0.88861(14) 0.72666(5) 0.0295(3) Uani 1 1 d . . . . .
H5 H 0.455744 0.964705 0.741392 0.044 Uiso 1 1 calc R U . . .
H6 H 0.565896 0.890115 0.747227 0.044 Uiso 1 1 calc R U . . .
H7 H 0.461369 0.800815 0.734753 0.044 Uiso 1 1 calc R U . . .
C6 C 0.54237(9) 1.07416(12) 0.62702(7) 0.0306(3) Uani 1 1 d . . . . .
H8 H 0.544112 1.077725 0.584144 0.046 Uiso 1 1 calc R U . . .
H9 H 0.613280 1.081165 0.650826 0.046 Uiso 1 1 calc R U . . .
H10 H 0.500651 1.150998 0.637083 0.046 Uiso 1 1 calc R U . . .
C7 C 0.34323(8) 0.89789(10) 0.60611(4) 0.01678(18) Uani 1 1 d . . . . .
C8 C 0.30189(9) 0.97591(11) 0.55509(5) 0.0225(2) Uani 1 1 d . . . . .
H11 H 0.346252 1.035259 0.538569 0.027 Uiso 1 1 calc R U . . .
C9 C 0.19714(9) 0.96841(12) 0.52802(5) 0.0267(2) Uani 1 1 d . . . . .
H12 H 0.170563 1.023391 0.493735 0.032 Uiso 1 1 calc R U . . .
C10 C 0.13148(9) 0.88113(13) 0.55086(5) 0.0269(2) Uani 1 1 d . . . . .
H13 H 0.060050 0.875565 0.532155 0.032 Uiso 1 1 calc R U . . .
C11 C 0.17044(9) 0.80198(13) 0.60110(5) 0.0257(2) Uani 1 1 d . . . . .
H14 H 0.125802 0.741627 0.616895 0.031 Uiso 1 1 calc R U . . .
C12 C 0.27494(8) 0.81088(11) 0.62842(5) 0.0205(2) Uani 1 1 d . . . . .
H15 H 0.300672 0.756639 0.663069 0.025 Uiso 1 1 calc R U . . .
Si2 Si 0.81337(2) 0.59639(3) 0.69700(2) 0.01532(6) Uani 1 1 d . . . . .
C19 C 0.78532(9) 0.96191(11) 0.78952(5) 0.0230(2) Uani 1 1 d . . . . .
H25 H 0.803744 1.055770 0.785960 0.028 Uiso 1 1 calc R U . . .
C20 C 0.80229(8) 0.86630(11) 0.74702(5) 0.01958(19) Uani 1 1 d . . . . .
H26 H 0.833127 0.896006 0.714877 0.023 Uiso 1 1 calc R U . . .
Si3 Si 0.78547(2) 0.51799(3) 0.55850(2) 0.01522(6) Uani 1 1 d . . . . .
C13 C 0.81822(10) 0.42396(11) 0.73408(5) 0.0252(2) Uani 1 1 d . . . . .
H16 H 0.747539 0.394228 0.735494 0.038 Uiso 1 1 calc R U . . .
H17 H 0.859604 0.430332 0.775069 0.038 Uiso 1 1 calc R U . . .
H18 H 0.850048 0.356885 0.711121 0.038 Uiso 1 1 calc R U . . .
C14 C 0.94813(8) 0.64767(13) 0.69136(5) 0.0257(2) Uani 1 1 d . . . . .
H19 H 0.977723 0.577272 0.668884 0.039 Uiso 1 1 calc R U . . .
H20 H 0.991266 0.656345 0.731806 0.039 Uiso 1 1 calc R U . . .
H21 H 0.946001 0.736276 0.670440 0.039 Uiso 1 1 calc R U . . .
C15 C 0.77508(8) 0.72703(10) 0.75031(4) 0.01634(18) Uani 1 1 d . . . . .
C16 C 0.73026(8) 0.68791(11) 0.79879(5) 0.01903(19) Uani 1 1 d . . . . .
H22 H 0.710517 0.594566 0.802308 0.023 Uiso 1 1 calc R U . . .
C17 C 0.71414(8) 0.78310(12) 0.84180(5) 0.0224(2) Uani 1 1 d . . . . .
H23 H 0.684317 0.754030 0.874438 0.027 Uiso 1 1 calc R U . . .
C18 C 0.74140(9) 0.92010(12) 0.83723(5) 0.0236(2) Uani 1 1 d . . . . .
H24 H 0.730128 0.985000 0.866532 0.028 Uiso 1 1 calc R U . . .
C21 C 0.68743(9) 0.47158(13) 0.48955(5) 0.0261(2) Uani 1 1 d . . . . .
H27 H 0.635104 0.410180 0.500501 0.039 Uiso 1 1 calc R U . . .
H28 H 0.722152 0.424701 0.460920 0.039 Uiso 1 1 calc R U . . .
H29 H 0.653641 0.555512 0.471089 0.039 Uiso 1 1 calc R U . . .
C22 C 0.87808(9) 0.64239(12) 0.53463(5) 0.0258(2) Uani 1 1 d . . . . .
H30 H 0.839470 0.721807 0.514829 0.039 Uiso 1 1 calc R U . . .
H31 H 0.914700 0.596806 0.506552 0.039 Uiso 1 1 calc R U . . .
H32 H 0.928537 0.673671 0.569998 0.039 Uiso 1 1 calc R U . . .
C23 C 0.85343(8) 0.35371(10) 0.58638(4) 0.01737(19) Uani 1 1 d . . . . .
C24 C 0.79388(9) 0.24118(11) 0.59837(5) 0.0229(2) Uani 1 1 d . . . . .
H33 H 0.720511 0.250258 0.592046 0.027 Uiso 1 1 calc R U . . .
C25 C 0.83961(10) 0.11710(12) 0.61923(5) 0.0286(2) Uani 1 1 d . . . . .
H34 H 0.797845 0.042877 0.627841 0.034 Uiso 1 1 calc R U . . .
C26 C 0.94627(11) 0.10134(12) 0.62752(6) 0.0315(3) Uani 1 1 d . . . . .
H35 H 0.977741 0.016252 0.641745 0.038 Uiso 1 1 calc R U . . .
C27 C 1.00691(10) 0.20964(13) 0.61506(6) 0.0295(2) Uani 1 1 d . . . . .
H36 H 1.079949 0.198519 0.620072 0.035 Uiso 1 1 calc R U . . .
C28 C 0.96086(8) 0.33490(12) 0.59518(5) 0.0219(2) Uani 1 1 d . . . . .
H37 H 1.003316 0.409178 0.587418 0.026 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
P1 C1 1.8388(10) . ?
P1 C4 1.8576(10) . ?
P1 S1 2.1175(4) . ?
C1 C2 1.5266(14) . ?
C1 S1 1.8549(10) . ?
C1 Si1 1.8766(10) . ?
C2 C3 1.5299(13) . ?
C3 C4 1.5632(13) . ?
C4 Si3 1.9128(9) . ?
C4 Si2 1.9263(10) . ?
Si1 C6 1.8635(13) . ?
Si1 C5 1.8640(12) . ?
Si1 C7 1.8735(11) . ?
C7 C8 1.3983(15) . ?
C7 C12 1.4010(14) . ?
C8 C9 1.3908(16) . ?
C9 C10 1.3839(18) . ?
C10 C11 1.3845(17) . ?
C11 C12 1.3900(15) . ?
Si2 C13 1.8683(11) . ?
Si2 C14 1.8702(11) . ?
Si2 C15 1.8914(10) . ?
C19 C18 1.3892(16) . ?
C19 C20 1.3898(14) . ?
C20 C15 1.4037(14) . ?
Si3 C21 1.8691(12) . ?
Si3 C22 1.8720(11) . ?
Si3 C23 1.8732(11) . ?
C15 C16 1.4040(14) . ?
C16 C17 1.3923(15) . ?
C17 C18 1.3861(17) . ?
C23 C28 1.3977(15) . ?
C23 C24 1.4024(14) . ?
C24 C25 1.3853(16) . ?
C25 C26 1.3851(19) . ?
C26 C27 1.3829(19) . ?
C27 C28 1.3913(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C4 94.69(4) . . ?
C1 P1 S1 55.38(3) . . ?
C4 P1 S1 103.71(3) . . ?
C2 C1 P1 108.54(7) . . ?
C2 C1 S1 114.61(7) . . ?
P1 C1 S1 69.95(4) . . ?
C2 C1 Si1 118.74(7) . . ?
P1 C1 Si1 122.63(5) . . ?
S1 C1 Si1 112.94(5) . . ?
C1 C2 C3 109.21(8) . . ?
C2 C3 C4 108.90(8) . . ?
C3 C4 P1 105.80(6) . . ?
C3 C4 Si3 111.07(6) . . ?
P1 C4 Si3 109.66(5) . . ?
C3 C4 Si2 112.06(6) . . ?
P1 C4 Si2 105.73(5) . . ?
Si3 C4 Si2 112.16(5) . . ?
C1 S1 P1 54.67(3) . . ?
C6 Si1 C5 110.68(6) . . ?
C6 Si1 C7 111.13(5) . . ?
C5 Si1 C7 108.28(5) . . ?
C6 Si1 C1 110.18(5) . . ?
C5 Si1 C1 108.18(5) . . ?
C7 Si1 C1 108.29(4) . . ?
C8 C7 C12 117.20(10) . . ?
C8 C7 Si1 122.24(8) . . ?
C12 C7 Si1 120.56(8) . . ?
C9 C8 C7 121.35(10) . . ?
C10 C9 C8 120.24(11) . . ?
C9 C10 C11 119.65(11) . . ?
C10 C11 C12 119.94(11) . . ?
C11 C12 C7 121.61(10) . . ?
C13 Si2 C14 108.89(6) . . ?
C13 Si2 C15 107.47(5) . . ?
C14 Si2 C15 104.23(5) . . ?
C13 Si2 C4 110.80(5) . . ?
C14 Si2 C4 111.84(5) . . ?
C15 Si2 C4 113.28(4) . . ?
C18 C19 C20 119.94(10) . . ?
C19 C20 C15 121.77(10) . . ?
C21 Si3 C22 106.88(6) . . ?
C21 Si3 C23 106.15(5) . . ?
C22 Si3 C23 110.67(5) . . ?
C21 Si3 C4 111.50(5) . . ?
C22 Si3 C4 112.10(5) . . ?
C23 Si3 C4 109.38(4) . . ?
C20 C15 C16 117.03(9) . . ?
C20 C15 Si2 120.45(7) . . ?
C16 C15 Si2 122.08(8) . . ?
C17 C16 C15 121.36(10) . . ?
C18 C17 C16 120.29(10) . . ?
C17 C18 C19 119.59(10) . . ?
C28 C23 C24 117.32(10) . . ?
C28 C23 Si3 123.90(8) . . ?
C24 C23 Si3 118.77(8) . . ?
C25 C24 C23 121.49(11) . . ?
C26 C25 C24 119.94(11) . . ?
C27 C26 C25 119.91(11) . . ?
C26 C27 C28 119.95(11) . . ?
C27 C28 C23 121.37(11) . . ?

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
C4 P1 C1 C2 6.76(7) . . . . ?
S1 P1 C1 C2 110.20(7) . . . . ?
C4 P1 C1 S1 -103.43(4) . . . . ?
C4 P1 C1 Si1 151.55(6) . . . . ?
S1 P1 C1 Si1 -105.01(7) . . . . ?
P1 C1 C2 C3 -27.02(9) . . . . ?
S1 C1 C2 C3 48.86(10) . . . . ?
Si1 C1 C2 C3 -173.40(7) . . . . ?
C1 C2 C3 C4 38.92(10) . . . . ?
C2 C3 C4 P1 -32.38(9) . . . . ?
C2 C3 C4 Si3 -151.32(7) . . . . ?
C2 C3 C4 Si2 82.37(8) . . . . ?
C1 P1 C4 C3 14.52(7) . . . . ?
S1 P1 C4 C3 -40.96(6) . . . . ?
C1 P1 C4 Si3 134.38(5) . . . . ?
S1 P1 C4 Si3 78.90(5) . . . . ?
C1 P1 C4 Si2 -104.51(5) . . . . ?
S1 P1 C4 Si2 -159.99(3) . . . . ?
C2 C1 S1 P1 -101.84(8) . . . . ?
Si1 C1 S1 P1 117.96(6) . . . . ?
C2 C1 Si1 C6 160.33(8) . . . . ?
P1 C1 Si1 C6 18.89(8) . . . . ?
S1 C1 Si1 C6 -61.26(7) . . . . ?
C2 C1 Si1 C5 39.21(9) . . . . ?
P1 C1 Si1 C5 -102.22(7) . . . . ?
S1 C1 Si1 C5 177.62(6) . . . . ?
C2 C1 Si1 C7 -77.94(8) . . . . ?
P1 C1 Si1 C7 140.63(6) . . . . ?
S1 C1 Si1 C7 60.48(6) . . . . ?
C6 Si1 C7 C8 22.96(10) . . . . ?
C5 Si1 C7 C8 144.73(9) . . . . ?
C1 Si1 C7 C8 -98.19(9) . . . . ?
C6 Si1 C7 C12 -156.73(9) . . . . ?
C5 Si1 C7 C12 -34.96(10) . . . . ?
C1 Si1 C7 C12 82.12(9) . . . . ?
C12 C7 C8 C9 0.64(16) . . . . ?
Si1 C7 C8 C9 -179.06(9) . . . . ?
C7 C8 C9 C10 -0.93(17) . . . . ?
C8 C9 C10 C11 0.48(18) . . . . ?
C9 C10 C11 C12 0.23(18) . . . . ?
C10 C11 C12 C7 -0.52(17) . . . . ?
C8 C7 C12 C11 0.08(15) . . . . ?
Si1 C7 C12 C11 179.79(9) . . . . ?
C18 C19 C20 C15 0.74(17) . . . . ?
C19 C20 C15 C16 -0.34(15) . . . . ?
C19 C20 C15 Si2 -172.89(8) . . . . ?
C13 Si2 C15 C20 155.50(9) . . . . ?
C14 Si2 C15 C20 40.03(10) . . . . ?
C4 Si2 C15 C20 -81.77(9) . . . . ?
C13 Si2 C15 C16 -16.67(10) . . . . ?
C14 Si2 C15 C16 -132.14(9) . . . . ?
C4 Si2 C15 C16 106.06(9) . . . . ?
C20 C15 C16 C17 -0.35(15) . . . . ?
Si2 C15 C16 C17 172.08(8) . . . . ?
C15 C16 C17 C18 0.63(16) . . . . ?
C16 C17 C18 C19 -0.23(17) . . . . ?
C20 C19 C18 C17 -0.44(17) . . . . ?
C21 Si3 C23 C28 123.23(9) . . . . ?
C22 Si3 C23 C28 7.62(10) . . . . ?
C4 Si3 C23 C28 -116.35(9) . . . . ?
C21 Si3 C23 C24 -55.63(9) . . . . ?
C22 Si3 C23 C24 -171.24(8) . . . . ?
C4 Si3 C23 C24 64.78(9) . . . . ?
C28 C23 C24 C25 1.25(16) . . . . ?
Si3 C23 C24 C25 -179.82(9) . . . . ?
C23 C24 C25 C26 -1.31(18) . . . . ?
C24 C25 C26 C27 0.12(18) . . . . ?
C25 C26 C27 C28 1.06(19) . . . . ?
C26 C27 C28 C23 -1.11(18) . . . . ?
C24 C23 C28 C27 -0.04(16) . . . . ?
Si3 C23 C28 C27 -178.92(9) . . . . ?

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.045



####################################################################### 
# 
# 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_si046a
_database_code_depnum_ccdc_archive 'CCDC 2345109'
loop_
_audit_author_name
_audit_author_address
'Shintaro Ishida'
;Tohoku University
Japan
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H37 P S Si3'
_chemical_formula_weight         520.87

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.2702(3)
_cell_length_b                   12.9600(2)
_cell_length_c                   17.3599(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.126(2)
_cell_angle_gamma                90
_cell_volume                     2853.20(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    33366
_cell_measurement_theta_min      3.2100
_cell_measurement_theta_max      32.2080

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.311
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_T_min  0.30115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.708
_oxdiff_exptl_absorpt_empirical_full_max 3.027
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            48734
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.144
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6535
_reflns_number_gt                6117
_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 1.171.40.61a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0421P)²+1.3529P] 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         6535
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0818
_refine_ls_wR_factor_gt          0.0802
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
P1 P 0.22379(2) 0.32959(2) 0.47491(2) 0.01540(8) Uani 1 1 d . . . . .
S1 S 0.27396(3) 0.32150(2) 0.59120(2) 0.02319(8) Uani 1 1 d . . . . .
C1 C 0.18510(10) 0.42831(9) 0.41243(7) 0.0185(2) Uani 1 1 d . . . . .
C2 C 0.16831(11) 0.38795(9) 0.32679(7) 0.0220(2) Uani 1 1 d . . . . .
H1 H 0.230542 0.404443 0.308638 0.026 Uiso 1 1 calc R U . . .
H2 H 0.105837 0.421585 0.289507 0.026 Uiso 1 1 calc R U . . .
C3 C 0.15166(10) 0.26948(9) 0.32571(7) 0.0218(2) Uani 1 1 d . . . . .
H3 H 0.175976 0.238691 0.282111 0.026 Uiso 1 1 calc R U . . .
H4 H 0.075514 0.254422 0.314155 0.026 Uiso 1 1 calc R U . . .
C4 C 0.21391(9) 0.21883(9) 0.40891(7) 0.0165(2) Uani 1 1 d . . . . .
Si1 Si 0.14861(2) 0.56297(2) 0.43155(2) 0.01627(8) Uani 1 1 d . . . . .
C5 C 0.00106(10) 0.57015(11) 0.39636(8) 0.0262(3) Uani 1 1 d . . . . .
H5 H -0.024689 0.546404 0.340376 0.039 Uiso 1 1 calc R U . . .
H6 H -0.021317 0.641645 0.399758 0.039 Uiso 1 1 calc R U . . .
H7 H -0.027996 0.526168 0.430539 0.039 Uiso 1 1 calc R U . . .
C6 C 0.19988(10) 0.60014(10) 0.53989(7) 0.0219(2) Uani 1 1 d . . . . .
H8 H 0.182715 0.545960 0.573355 0.033 Uiso 1 1 calc R U . . .
H9 H 0.167311 0.665196 0.548728 0.033 Uiso 1 1 calc R U . . .
H10 H 0.276569 0.608782 0.554510 0.033 Uiso 1 1 calc R U . . .
C7 C 0.20303(10) 0.65155(9) 0.36743(7) 0.0178(2) Uani 1 1 d . . . . .
C8 C 0.14087(11) 0.72739(10) 0.31780(8) 0.0236(3) Uani 1 1 d . . . . .
H11 H 0.068669 0.733747 0.315327 0.028 Uiso 1 1 calc R U . . .
C9 C 0.18327(13) 0.79370(10) 0.27197(8) 0.0302(3) Uani 1 1 d . . . . .
H12 H 0.139558 0.843787 0.238102 0.036 Uiso 1 1 calc R U . . .
C10 C 0.28870(13) 0.78675(11) 0.27568(8) 0.0314(3) Uani 1 1 d . . . . .
H13 H 0.317575 0.832674 0.245109 0.038 Uiso 1 1 calc R U . . .
C11 C 0.35222(12) 0.71231(12) 0.32432(8) 0.0297(3) Uani 1 1 d . . . . .
H14 H 0.424614 0.707291 0.327056 0.036 Uiso 1 1 calc R U . . .
C12 C 0.30937(10) 0.64502(11) 0.36908(8) 0.0235(3) Uani 1 1 d . . . . .
H15 H 0.353068 0.593651 0.401389 0.028 Uiso 1 1 calc R U . . .
Si2 Si 0.35252(3) 0.17323(2) 0.40873(2) 0.01718(8) Uani 1 1 d . . . . .
C13 C 0.41856(9) 0.28449(9) 0.37307(7) 0.0181(2) Uani 1 1 d . . . . .
C14 C 0.47146(10) 0.36126(10) 0.42711(7) 0.0203(2) Uani 1 1 d . . . . .
H16 H 0.474473 0.356176 0.482332 0.024 Uiso 1 1 calc R U . . .
C15 C 0.51956(10) 0.44462(10) 0.40151(8) 0.0240(3) Uani 1 1 d . . . . .
H17 H 0.554743 0.495632 0.439159 0.029 Uiso 1 1 calc R U . . .
C16 C 0.51619(11) 0.45334(10) 0.32086(9) 0.0263(3) Uani 1 1 d . . . . .
H18 H 0.548804 0.510317 0.303343 0.032 Uiso 1 1 calc R U . . .
C17 C 0.46493(11) 0.37836(11) 0.26614(8) 0.0267(3) Uani 1 1 d . . . . .
H19 H 0.462546 0.383845 0.211060 0.032 Uiso 1 1 calc R U . . .
C18 C 0.41695(10) 0.29497(10) 0.29216(7) 0.0232(2) Uani 1 1 d . . . . .
H20 H 0.382327 0.244019 0.254232 0.028 Uiso 1 1 calc R U . . .
C19 C 0.43571(10) 0.13376(10) 0.51124(8) 0.0235(3) Uani 1 1 d . . . . .
H21 H 0.404744 0.072797 0.528839 0.035 Uiso 1 1 calc R U . . .
H22 H 0.438984 0.190416 0.549286 0.035 Uiso 1 1 calc R U . . .
H23 H 0.507041 0.117361 0.509361 0.035 Uiso 1 1 calc R U . . .
C20 C 0.34121(12) 0.06510(10) 0.33516(8) 0.0279(3) Uani 1 1 d . . . . .
H24 H 0.410748 0.050447 0.328763 0.042 Uiso 1 1 calc R U . . .
H25 H 0.292442 0.084895 0.282961 0.042 Uiso 1 1 calc R U . . .
H26 H 0.314503 0.003347 0.355248 0.042 Uiso 1 1 calc R U . . .
Si3 Si 0.12466(3) 0.11392(3) 0.43408(2) 0.01864(8) Uani 1 1 d . . . . .
C21 C 0.01976(11) 0.17747(11) 0.46985(10) 0.0316(3) Uani 1 1 d . . . . .
H27 H -0.034214 0.126553 0.471389 0.047 Uiso 1 1 calc R U . . .
H28 H -0.012605 0.233439 0.432874 0.047 Uiso 1 1 calc R U . . .
H29 H 0.051241 0.205648 0.524008 0.047 Uiso 1 1 calc R U . . .
C22 C 0.05829(12) 0.04217(11) 0.33879(8) 0.0302(3) Uani 1 1 d . . . . .
H30 H 0.023203 -0.019227 0.351613 0.045 Uiso 1 1 calc R U . . .
H31 H 0.111071 0.021229 0.312521 0.045 Uiso 1 1 calc R U . . .
H32 H 0.005917 0.087013 0.302466 0.045 Uiso 1 1 calc R U . . .
C23 C 0.19988(10) 0.01707(9) 0.50953(7) 0.0187(2) Uani 1 1 d . . . . .
C24 C 0.22084(11) 0.03030(10) 0.59307(8) 0.0245(3) Uani 1 1 d . . . . .
H33 H 0.195306 0.089990 0.613031 0.029 Uiso 1 1 calc R U . . .
C25 C 0.27849(12) -0.04275(11) 0.64703(8) 0.0305(3) Uani 1 1 d . . . . .
H34 H 0.290260 -0.033521 0.703286 0.037 Uiso 1 1 calc R U . . .
C26 C 0.31892(12) -0.12914(11) 0.61900(9) 0.0303(3) Uani 1 1 d . . . . .
H35 H 0.360633 -0.177385 0.656120 0.036 Uiso 1 1 calc R U . . .
C27 C 0.29828(11) -0.14483(10) 0.53677(8) 0.0256(3) Uani 1 1 d . . . . .
H36 H 0.325181 -0.204129 0.517359 0.031 Uiso 1 1 calc R U . . .
C28 C 0.23794(10) -0.07324(9) 0.48286(8) 0.0219(2) Uani 1 1 d . . . . .
H37 H 0.222073 -0.085688 0.426619 0.026 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
P1 C1 1.6580(12) . ?
P1 C4 1.8172(12) . ?
P1 S1 1.9334(4) . ?
C1 C2 1.5292(16) . ?
C1 Si1 1.8669(12) . ?
C2 C3 1.5505(17) . ?
C2 H1 0.9900 . ?
C2 H2 0.9900 . ?
C3 C4 1.5801(16) . ?
C3 H3 0.9900 . ?
C3 H4 0.9900 . ?
C4 Si2 1.9328(12) . ?
C4 Si3 1.9358(12) . ?
Si1 C6 1.8651(13) . ?
Si1 C5 1.8739(13) . ?
Si1 C7 1.8845(12) . ?
C5 H5 0.9800 . ?
C5 H6 0.9800 . ?
C5 H7 0.9800 . ?
C6 H8 0.9800 . ?
C6 H9 0.9800 . ?
C6 H10 0.9800 . ?
C7 C8 1.4038(17) . ?
C7 C12 1.4056(18) . ?
C8 C9 1.3970(19) . ?
C8 H11 0.9500 . ?
C9 C10 1.384(2) . ?
C9 H12 0.9500 . ?
C10 C11 1.391(2) . ?
C10 H13 0.9500 . ?
C11 C12 1.3957(19) . ?
C11 H14 0.9500 . ?
C12 H15 0.9500 . ?
Si2 C19 1.8681(13) . ?
Si2 C20 1.8721(13) . ?
Si2 C13 1.8842(12) . ?
C13 C18 1.4049(17) . ?
C13 C14 1.4054(17) . ?
C14 C15 1.3924(18) . ?
C14 H16 0.9500 . ?
C15 C16 1.3922(19) . ?
C15 H17 0.9500 . ?
C16 C17 1.389(2) . ?
C16 H18 0.9500 . ?
C17 C18 1.3954(19) . ?
C17 H19 0.9500 . ?
C18 H20 0.9500 . ?
C19 H21 0.9800 . ?
C19 H22 0.9800 . ?
C19 H23 0.9800 . ?
C20 H24 0.9800 . ?
C20 H25 0.9800 . ?
C20 H26 0.9800 . ?
Si3 C21 1.8737(14) . ?
Si3 C23 1.8755(12) . ?
Si3 C22 1.8758(14) . ?
C21 H27 0.9800 . ?
C21 H28 0.9800 . ?
C21 H29 0.9800 . ?
C22 H30 0.9800 . ?
C22 H31 0.9800 . ?
C22 H32 0.9800 . ?
C23 C24 1.4043(17) . ?
C23 C28 1.4061(17) . ?
C24 C25 1.3918(19) . ?
C24 H33 0.9500 . ?
C25 C26 1.390(2) . ?
C25 H34 0.9500 . ?
C26 C27 1.387(2) . ?
C26 H35 0.9500 . ?
C27 C28 1.3916(18) . ?
C27 H36 0.9500 . ?
C28 H37 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C4 104.25(6) . . ?
C1 P1 S1 132.07(4) . . ?
C4 P1 S1 123.66(4) . . ?
C2 C1 P1 107.49(8) . . ?
C2 C1 Si1 121.43(8) . . ?
P1 C1 Si1 130.66(7) . . ?
C1 C2 C3 109.26(9) . . ?
C1 C2 H1 109.8 . . ?
C3 C2 H1 109.8 . . ?
C1 C2 H2 109.8 . . ?
C3 C2 H2 109.8 . . ?
H1 C2 H2 108.3 . . ?
C2 C3 C4 111.48(9) . . ?
C2 C3 H3 109.3 . . ?
C4 C3 H3 109.3 . . ?
C2 C3 H4 109.3 . . ?
C4 C3 H4 109.3 . . ?
H3 C3 H4 108.0 . . ?
C3 C4 P1 99.75(7) . . ?
C3 C4 Si2 111.54(8) . . ?
P1 C4 Si2 110.52(6) . . ?
C3 C4 Si3 107.95(8) . . ?
P1 C4 Si3 110.36(6) . . ?
Si2 C4 Si3 115.56(6) . . ?
C6 Si1 C1 112.58(6) . . ?
C6 Si1 C5 110.60(6) . . ?
C1 Si1 C5 106.82(6) . . ?
C6 Si1 C7 110.42(6) . . ?
C1 Si1 C7 107.45(5) . . ?
C5 Si1 C7 108.82(6) . . ?
Si1 C5 H5 109.5 . . ?
Si1 C5 H6 109.5 . . ?
H5 C5 H6 109.5 . . ?
Si1 C5 H7 109.5 . . ?
H5 C5 H7 109.5 . . ?
H6 C5 H7 109.5 . . ?
Si1 C6 H8 109.5 . . ?
Si1 C6 H9 109.5 . . ?
H8 C6 H9 109.5 . . ?
Si1 C6 H10 109.5 . . ?
H8 C6 H10 109.5 . . ?
H9 C6 H10 109.5 . . ?
C8 C7 C12 117.36(12) . . ?
C8 C7 Si1 122.07(10) . . ?
C12 C7 Si1 120.56(9) . . ?
C9 C8 C7 121.20(13) . . ?
C9 C8 H11 119.4 . . ?
C7 C8 H11 119.4 . . ?
C10 C9 C8 120.29(13) . . ?
C10 C9 H12 119.9 . . ?
C8 C9 H12 119.9 . . ?
C9 C10 C11 119.80(12) . . ?
C9 C10 H13 120.1 . . ?
C11 C10 H13 120.1 . . ?
C10 C11 C12 119.86(13) . . ?
C10 C11 H14 120.1 . . ?
C12 C11 H14 120.1 . . ?
C11 C12 C7 121.48(13) . . ?
C11 C12 H15 119.3 . . ?
C7 C12 H15 119.3 . . ?
C19 Si2 C20 110.55(6) . . ?
C19 Si2 C13 108.72(6) . . ?
C20 Si2 C13 107.48(6) . . ?
C19 Si2 C4 112.20(5) . . ?
C20 Si2 C4 110.17(6) . . ?
C13 Si2 C4 107.55(5) . . ?
C18 C13 C14 117.16(11) . . ?
C18 C13 Si2 122.06(9) . . ?
C14 C13 Si2 120.78(9) . . ?
C15 C14 C13 121.47(11) . . ?
C15 C14 H16 119.3 . . ?
C13 C14 H16 119.3 . . ?
C16 C15 C14 120.13(12) . . ?
C16 C15 H17 119.9 . . ?
C14 C15 H17 119.9 . . ?
C17 C16 C15 119.69(12) . . ?
C17 C16 H18 120.2 . . ?
C15 C16 H18 120.2 . . ?
C16 C17 C18 119.92(12) . . ?
C16 C17 H19 120.0 . . ?
C18 C17 H19 120.0 . . ?
C17 C18 C13 121.63(12) . . ?
C17 C18 H20 119.2 . . ?
C13 C18 H20 119.2 . . ?
Si2 C19 H21 109.5 . . ?
Si2 C19 H22 109.5 . . ?
H21 C19 H22 109.5 . . ?
Si2 C19 H23 109.5 . . ?
H21 C19 H23 109.5 . . ?
H22 C19 H23 109.5 . . ?
Si2 C20 H24 109.5 . . ?
Si2 C20 H25 109.5 . . ?
H24 C20 H25 109.5 . . ?
Si2 C20 H26 109.5 . . ?
H24 C20 H26 109.5 . . ?
H25 C20 H26 109.5 . . ?
C21 Si3 C23 110.93(6) . . ?
C21 Si3 C22 107.96(7) . . ?
C23 Si3 C22 107.41(6) . . ?
C21 Si3 C4 109.25(6) . . ?
C23 Si3 C4 113.11(5) . . ?
C22 Si3 C4 107.98(6) . . ?
Si3 C21 H27 109.5 . . ?
Si3 C21 H28 109.5 . . ?
H27 C21 H28 109.5 . . ?
Si3 C21 H29 109.5 . . ?
H27 C21 H29 109.5 . . ?
H28 C21 H29 109.5 . . ?
Si3 C22 H30 109.5 . . ?
Si3 C22 H31 109.5 . . ?
H30 C22 H31 109.5 . . ?
Si3 C22 H32 109.5 . . ?
H30 C22 H32 109.5 . . ?
H31 C22 H32 109.5 . . ?
C24 C23 C28 117.42(11) . . ?
C24 C23 Si3 122.84(9) . . ?
C28 C23 Si3 119.73(9) . . ?
C25 C24 C23 120.96(12) . . ?
C25 C24 H33 119.5 . . ?
C23 C24 H33 119.5 . . ?
C26 C25 C24 120.30(13) . . ?
C26 C25 H34 119.8 . . ?
C24 C25 H34 119.8 . . ?
C27 C26 C25 119.92(13) . . ?
C27 C26 H35 120.0 . . ?
C25 C26 H35 120.0 . . ?
C26 C27 C28 119.64(12) . . ?
C26 C27 H36 120.2 . . ?
C28 C27 H36 120.2 . . ?
C27 C28 C23 121.66(12) . . ?
C27 C28 H37 119.2 . . ?
C23 C28 H37 119.2 . . ?

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
C4 P1 C1 C2 -5.64(10) . . . . ?
S1 P1 C1 C2 172.54(6) . . . . ?
C4 P1 C1 Si1 166.84(8) . . . . ?
S1 P1 C1 Si1 -14.99(13) . . . . ?
P1 C1 C2 C3 21.14(13) . . . . ?
Si1 C1 C2 C3 -152.17(9) . . . . ?
C1 C2 C3 C4 -30.80(14) . . . . ?
C2 C3 C4 P1 24.37(12) . . . . ?
C2 C3 C4 Si2 -92.39(11) . . . . ?
C2 C3 C4 Si3 139.63(9) . . . . ?
C1 P1 C4 C3 -10.87(9) . . . . ?
S1 P1 C4 C3 170.75(6) . . . . ?
C1 P1 C4 Si2 106.65(7) . . . . ?
S1 P1 C4 Si2 -71.73(7) . . . . ?
C1 P1 C4 Si3 -124.29(6) . . . . ?
S1 P1 C4 Si3 57.34(7) . . . . ?
C2 C1 Si1 C6 -169.21(10) . . . . ?
P1 C1 Si1 C6 19.21(11) . . . . ?
C2 C1 Si1 C5 69.21(11) . . . . ?
P1 C1 Si1 C5 -102.37(10) . . . . ?
C2 C1 Si1 C7 -47.42(11) . . . . ?
P1 C1 Si1 C7 140.99(9) . . . . ?
C6 Si1 C7 C8 -106.60(11) . . . . ?
C1 Si1 C7 C8 130.27(10) . . . . ?
C5 Si1 C7 C8 14.96(12) . . . . ?
C6 Si1 C7 C12 72.09(11) . . . . ?
C1 Si1 C7 C12 -51.04(11) . . . . ?
C5 Si1 C7 C12 -166.35(10) . . . . ?
C12 C7 C8 C9 -0.05(18) . . . . ?
Si1 C7 C8 C9 178.68(10) . . . . ?
C7 C8 C9 C10 -1.0(2) . . . . ?
C8 C9 C10 C11 1.0(2) . . . . ?
C9 C10 C11 C12 0.0(2) . . . . ?
C10 C11 C12 C7 -1.1(2) . . . . ?
C8 C7 C12 C11 1.09(18) . . . . ?
Si1 C7 C12 C11 -177.65(10) . . . . ?
C19 Si2 C13 C18 142.78(10) . . . . ?
C20 Si2 C13 C18 23.09(12) . . . . ?
C4 Si2 C13 C18 -95.51(11) . . . . ?
C19 Si2 C13 C14 -37.55(11) . . . . ?
C20 Si2 C13 C14 -157.24(10) . . . . ?
C4 Si2 C13 C14 84.16(10) . . . . ?
C18 C13 C14 C15 0.48(18) . . . . ?
Si2 C13 C14 C15 -179.21(10) . . . . ?
C13 C14 C15 C16 -0.12(19) . . . . ?
C14 C15 C16 C17 -0.2(2) . . . . ?
C15 C16 C17 C18 0.2(2) . . . . ?
C16 C17 C18 C13 0.2(2) . . . . ?
C14 C13 C18 C17 -0.53(19) . . . . ?
Si2 C13 C18 C17 179.16(10) . . . . ?
C21 Si3 C23 C24 -34.20(12) . . . . ?
C22 Si3 C23 C24 -151.97(11) . . . . ?
C4 Si3 C23 C24 88.97(11) . . . . ?
C21 Si3 C23 C28 145.93(10) . . . . ?
C22 Si3 C23 C28 28.15(12) . . . . ?
C4 Si3 C23 C28 -90.90(10) . . . . ?
C28 C23 C24 C25 0.94(19) . . . . ?
Si3 C23 C24 C25 -178.94(10) . . . . ?
C23 C24 C25 C26 1.8(2) . . . . ?
C24 C25 C26 C27 -2.6(2) . . . . ?
C25 C26 C27 C28 0.6(2) . . . . ?
C26 C27 C28 C23 2.2(2) . . . . ?
C24 C23 C28 C27 -2.91(18) . . . . ?
Si3 C23 C28 C27 176.97(10) . . . . ?

_refine_diff_density_max         0.447
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_si102a_auto
_database_code_depnum_ccdc_archive 'CCDC 2345111'
loop_
_audit_author_name
_audit_author_address
'Shintaro Ishida'
;Tohoku University
Japan
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H37 Au F5 P S Si3'
_chemical_formula_weight         884.90

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   13.87560(10)
_cell_length_b                   20.18150(10)
_cell_length_c                   25.9410(2)
_cell_angle_alpha                88.5250(10)
_cell_angle_beta                 87.7280(10)
_cell_angle_gamma                75.6800(10)
_cell_volume                     7032.08(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    89930
_cell_measurement_theta_min      2.3600
_cell_measurement_theta_max      31.2610

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             3504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.442
_shelx_estimated_absorpt_T_min   0.665
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_T_min  0.50521
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.610
_oxdiff_exptl_absorpt_empirical_full_max 1.640
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            205676
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.300
_diffrn_reflns_theta_max         31.156
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             39077
_reflns_number_gt                32247
_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 1.171.42.98a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.98a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.98a (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)+(0.0112P)²+15.1796P] 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         39077
_refine_ls_number_parameters     1645
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0576
_refine_ls_wR_factor_gt          0.0549
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.006
_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
P1 P 0.02806(5) 0.20623(4) 0.83174(3) 0.01314(14) Uani 1 1 d . . . . .
C1 C -0.0611(2) 0.28711(14) 0.84109(11) 0.0148(5) Uani 1 1 d . . . . .
C2 C -0.1608(2) 0.26988(14) 0.85403(11) 0.0148(6) Uani 1 1 d . . . . .
H2 H -0.199741 0.273749 0.822441 0.018 Uiso 1 1 calc R U . . .
H2A H -0.199569 0.302715 0.879419 0.018 Uiso 1 1 calc R U . . .
C3 C -0.1428(2) 0.19668(14) 0.87647(11) 0.0159(6) Uani 1 1 d . . . . .
H3 H -0.202879 0.179307 0.872629 0.019 Uiso 1 1 calc R U . . .
H3A H -0.129846 0.196880 0.913714 0.019 Uiso 1 1 calc R U . . .
C4 C -0.0514(2) 0.14864(14) 0.84756(11) 0.0139(5) Uani 1 1 d . . . . .
S1 S 0.02692(5) 0.26658(4) 0.89594(3) 0.01707(14) Uani 1 1 d . . . . .
Au1 Au 0.16980(2) 0.17940(2) 0.78227(2) 0.01448(2) Uani 1 1 d . . . . .
C5 C 0.3057(2) 0.15812(15) 0.74388(11) 0.0182(6) Uani 1 1 d . . . . .
C6 C 0.3796(2) 0.10103(16) 0.75491(12) 0.0219(6) Uani 1 1 d . . . . .
C7 C 0.4760(2) 0.09015(17) 0.73439(14) 0.0269(7) Uani 1 1 d . . . . .
C8 C 0.4991(2) 0.13809(18) 0.70065(13) 0.0265(7) Uani 1 1 d . . . . .
C9 C 0.4275(2) 0.19600(17) 0.68802(12) 0.0222(7) Uani 1 1 d . . . . .
C10 C 0.3326(2) 0.20477(15) 0.71022(11) 0.0191(6) Uani 1 1 d . . . . .
F1 F 0.36165(14) 0.05243(9) 0.78818(8) 0.0320(5) Uani 1 1 d . . . . .
F2 F 0.54625(15) 0.03395(11) 0.74638(9) 0.0434(6) Uani 1 1 d . . . . .
F3 F 0.59217(14) 0.12858(12) 0.68010(9) 0.0398(5) Uani 1 1 d . . . . .
F4 F 0.45022(14) 0.24282(10) 0.65505(7) 0.0316(5) Uani 1 1 d . . . . .
F5 F 0.26576(13) 0.26389(10) 0.69824(7) 0.0269(4) Uani 1 1 d . . . . .
Si1 Si -0.05586(6) 0.37063(4) 0.80705(3) 0.01500(15) Uani 1 1 d . . . . .
C11 C -0.1454(2) 0.38643(16) 0.75432(12) 0.0214(6) Uani 1 1 d . . . . .
H11 H -0.212543 0.388951 0.768768 0.032 Uiso 1 1 calc R U . . .
H11A H -0.126936 0.348986 0.729705 0.032 Uiso 1 1 calc R U . . .
H11B H -0.144142 0.429691 0.736600 0.032 Uiso 1 1 calc R U . . .
C12 C 0.0740(2) 0.36411(16) 0.78250(13) 0.0223(6) Uani 1 1 d . . . . .
H12 H 0.092647 0.327758 0.756989 0.033 Uiso 1 1 calc R U . . .
H12A H 0.119356 0.353408 0.811259 0.033 Uiso 1 1 calc R U . . .
H12B H 0.078487 0.407722 0.766324 0.033 Uiso 1 1 calc R U . . .
C13 C -0.0900(2) 0.44216(15) 0.85368(12) 0.0177(6) Uani 1 1 d . . . . .
C14 C -0.1851(2) 0.48599(17) 0.85708(13) 0.0248(7) Uani 1 1 d . . . . .
H14 H -0.236741 0.476478 0.837759 0.030 Uiso 1 1 calc R U . . .
C15 C -0.2060(3) 0.54339(17) 0.88819(14) 0.0303(8) Uani 1 1 d . . . . .
H15 H -0.271113 0.572712 0.889707 0.036 Uiso 1 1 calc R U . . .
C16 C -0.1323(3) 0.55760(17) 0.91672(13) 0.0300(8) Uani 1 1 d . . . . .
H16 H -0.146350 0.597218 0.937430 0.036 Uiso 1 1 calc R U . . .
C17 C -0.0381(3) 0.51461(18) 0.91537(14) 0.0312(8) Uani 1 1 d . . . . .
H17 H 0.012473 0.523827 0.935661 0.037 Uiso 1 1 calc R U . . .
C18 C -0.0178(2) 0.45761(16) 0.88403(13) 0.0239(7) Uani 1 1 d . . . . .
H18 H 0.047360 0.428221 0.883231 0.029 Uiso 1 1 calc R U . . .
Si2 Si -0.09105(6) 0.11670(4) 0.78388(3) 0.01494(15) Uani 1 1 d . . . . .
C19 C 0.0119(2) 0.05081(16) 0.75316(12) 0.0216(6) Uani 1 1 d . . . . .
H19 H 0.024120 0.008651 0.774125 0.032 Uiso 1 1 calc R U . . .
H19A H 0.072416 0.067631 0.750672 0.032 Uiso 1 1 calc R U . . .
H19B H -0.006694 0.041466 0.718529 0.032 Uiso 1 1 calc R U . . .
C20 C -0.2015(2) 0.08062(16) 0.79636(13) 0.0220(6) Uani 1 1 d . . . . .
H20 H -0.252623 0.113201 0.816271 0.033 Uiso 1 1 calc R U . . .
H20A H -0.181536 0.037511 0.815933 0.033 Uiso 1 1 calc R U . . .
H20B H -0.228258 0.072189 0.763437 0.033 Uiso 1 1 calc R U . . .
C21 C -0.1279(2) 0.18728(15) 0.73396(11) 0.0169(6) Uani 1 1 d . . . . .
C22 C -0.2283(2) 0.21954(16) 0.72670(12) 0.0217(6) Uani 1 1 d . . . . .
H22 H -0.277393 0.210781 0.750688 0.026 Uiso 1 1 calc R U . . .
C23 C -0.2576(3) 0.26384(17) 0.68545(13) 0.0276(7) Uani 1 1 d . . . . .
H23 H -0.326219 0.285052 0.681614 0.033 Uiso 1 1 calc R U . . .
C24 C -0.1883(3) 0.27749(17) 0.64989(13) 0.0293(8) Uani 1 1 d . . . . .
H24 H -0.208776 0.307529 0.621402 0.035 Uiso 1 1 calc R U . . .
C25 C -0.0887(3) 0.24690(17) 0.65621(12) 0.0265(7) Uani 1 1 d . . . . .
H25 H -0.040416 0.256329 0.632048 0.032 Uiso 1 1 calc R U . . .
C26 C -0.0586(2) 0.20256(16) 0.69749(12) 0.0223(6) Uani 1 1 d . . . . .
H26 H 0.010222 0.182113 0.701179 0.027 Uiso 1 1 calc R U . . .
Si3 Si 0.01745(6) 0.07495(4) 0.89172(3) 0.01618(16) Uani 1 1 d . . . . .
C27 C 0.1464(2) 0.03708(16) 0.86625(13) 0.0226(7) Uani 1 1 d . . . . .
H27 H 0.183588 0.072530 0.863779 0.034 Uiso 1 1 calc R U . . .
H27A H 0.143628 0.018458 0.831971 0.034 Uiso 1 1 calc R U . . .
H27B H 0.179682 0.000335 0.889620 0.034 Uiso 1 1 calc R U . . .
C28 C 0.0265(3) 0.10466(17) 0.95834(12) 0.0255(7) Uani 1 1 d . . . . .
H28 H -0.040578 0.122707 0.973349 0.038 Uiso 1 1 calc R U . . .
H28A H 0.062618 0.140721 0.957150 0.038 Uiso 1 1 calc R U . . .
H28B H 0.062079 0.066196 0.979587 0.038 Uiso 1 1 calc R U . . .
C29 C -0.0546(2) 0.00788(15) 0.89650(12) 0.0202(6) Uani 1 1 d . . . . .
C30 C -0.0214(2) -0.05540(16) 0.87286(13) 0.0255(7) Uani 1 1 d . . . . .
H30 H 0.040845 -0.065573 0.854371 0.031 Uiso 1 1 calc R U . . .
C31 C -0.0774(3) -0.10409(18) 0.87572(15) 0.0336(8) Uani 1 1 d . . . . .
H31 H -0.053518 -0.146889 0.859350 0.040 Uiso 1 1 calc R U . . .
C32 C -0.1679(3) -0.08956(19) 0.90254(16) 0.0360(9) Uani 1 1 d . . . . .
H32 H -0.207094 -0.122101 0.903944 0.043 Uiso 1 1 calc R U . . .
C33 C -0.2017(3) -0.02794(18) 0.92736(15) 0.0318(8) Uani 1 1 d . . . . .
H33 H -0.263316 -0.018600 0.946455 0.038 Uiso 1 1 calc R U . . .
C34 C -0.1455(2) 0.02029(16) 0.92434(13) 0.0239(7) Uani 1 1 d . . . . .
H34 H -0.169314 0.062529 0.941504 0.029 Uiso 1 1 calc R U . . .
P2 P 0.50500(5) 0.74248(4) 1.10014(3) 0.01339(14) Uani 1 1 d . . . . .
S2 S 0.45690(5) 0.78445(4) 1.17225(3) 0.01910(15) Uani 1 1 d . . . . .
C35 C 0.5585(2) 0.70509(14) 1.15999(11) 0.0155(6) Uani 1 1 d . . . . .
C36 C 0.6614(2) 0.71961(15) 1.16178(11) 0.0164(6) Uani 1 1 d . . . . .
H36 H 0.713104 0.678439 1.151355 0.020 Uiso 1 1 calc R U . . .
H36A H 0.673901 0.730861 1.197425 0.020 Uiso 1 1 calc R U . . .
C37 C 0.6668(2) 0.77986(15) 1.12510(11) 0.0161(6) Uani 1 1 d . . . . .
H37 H 0.737186 0.777350 1.115058 0.019 Uiso 1 1 calc R U . . .
H37A H 0.639460 0.823499 1.143125 0.019 Uiso 1 1 calc R U . . .
C38 C 0.6065(2) 0.77819(14) 1.07559(11) 0.0142(5) Uani 1 1 d . . . . .
Au2 Au 0.39028(2) 0.71244(2) 1.05266(2) 0.01535(3) Uani 1 1 d . . . . .
C39 C 0.2749(2) 0.68820(15) 1.01659(11) 0.0172(6) Uani 1 1 d . . . . .
C40 C 0.2617(2) 0.62258(16) 1.01781(12) 0.0206(6) Uani 1 1 d . . . . .
C41 C 0.1784(2) 0.60643(16) 0.99897(12) 0.0231(7) Uani 1 1 d . . . . .
C42 C 0.1044(2) 0.65737(17) 0.97858(12) 0.0226(7) Uani 1 1 d . . . . .
C43 C 0.1150(2) 0.72317(17) 0.97599(12) 0.0211(6) Uani 1 1 d . . . . .
C44 C 0.1995(2) 0.73764(15) 0.99472(11) 0.0188(6) Uani 1 1 d . . . . .
F6 F 0.33191(14) 0.57089(9) 1.03771(8) 0.0304(4) Uani 1 1 d . . . . .
F7 F 0.17033(16) 0.54146(10) 0.99888(8) 0.0361(5) Uani 1 1 d . . . . .
F8 F 0.02286(14) 0.64304(11) 0.96037(8) 0.0352(5) Uani 1 1 d . . . . .
F9 F 0.04331(13) 0.77288(10) 0.95499(8) 0.0299(4) Uani 1 1 d . . . . .
F10 F 0.20534(13) 0.80357(9) 0.99116(7) 0.0227(4) Uani 1 1 d . . . . .
Si4 Si 0.53568(6) 0.62579(4) 1.19269(3) 0.01715(16) Uani 1 1 d . . . . .
C45 C 0.4094(2) 0.61574(17) 1.17999(14) 0.0271(7) Uani 1 1 d . . . . .
H45 H 0.359353 0.653277 1.195904 0.041 Uiso 1 1 calc R U . . .
H45A H 0.401848 0.572016 1.194682 0.041 Uiso 1 1 calc R U . . .
H45B H 0.400459 0.616602 1.142676 0.041 Uiso 1 1 calc R U . . .
C46 C 0.5511(3) 0.63544(17) 1.26280(12) 0.0282(7) Uani 1 1 d . . . . .
H46 H 0.617435 0.642181 1.268275 0.042 Uiso 1 1 calc R U . . .
H46A H 0.543402 0.594125 1.281489 0.042 Uiso 1 1 calc R U . . .
H46B H 0.500435 0.675084 1.275561 0.042 Uiso 1 1 calc R U . . .
C47 C 0.6328(2) 0.55181(14) 1.16723(11) 0.0159(6) Uani 1 1 d . . . . .
C48 C 0.6143(2) 0.51025(16) 1.12879(12) 0.0216(6) Uani 1 1 d . . . . .
H48 H 0.550402 0.520331 1.114293 0.026 Uiso 1 1 calc R U . . .
C49 C 0.6872(2) 0.45424(17) 1.11105(13) 0.0256(7) Uani 1 1 d . . . . .
H49 H 0.672663 0.426073 1.085141 0.031 Uiso 1 1 calc R U . . .
C50 C 0.7807(2) 0.43986(17) 1.13131(13) 0.0264(7) Uani 1 1 d . . . . .
H50 H 0.830660 0.401675 1.119298 0.032 Uiso 1 1 calc R U . . .
C51 C 0.8021(2) 0.48073(17) 1.16899(13) 0.0250(7) Uani 1 1 d . . . . .
H51 H 0.866732 0.470998 1.182573 0.030 Uiso 1 1 calc R U . . .
C52 C 0.7290(2) 0.53582(15) 1.18686(12) 0.0194(6) Uani 1 1 d . . . . .
H52 H 0.744099 0.563481 1.212955 0.023 Uiso 1 1 calc R U . . .
Si5 Si 0.55707(6) 0.87075(4) 1.05102(3) 0.01661(16) Uani 1 1 d . . . . .
C53 C 0.4580(2) 0.91901(15) 1.09590(13) 0.0244(7) Uani 1 1 d . . . . .
H53 H 0.399718 0.899770 1.095437 0.037 Uiso 1 1 calc R U . . .
H53A H 0.439103 0.967192 1.084950 0.037 Uiso 1 1 calc R U . . .
H53B H 0.482888 0.915489 1.130941 0.037 Uiso 1 1 calc R U . . .
C54 C 0.6592(2) 0.91612(16) 1.04953(13) 0.0262(7) Uani 1 1 d . . . . .
H54 H 0.686511 0.914156 1.083948 0.039 Uiso 1 1 calc R U . . .
H54A H 0.632743 0.963989 1.039065 0.039 Uiso 1 1 calc R U . . .
H54B H 0.711807 0.894060 1.024797 0.039 Uiso 1 1 calc R U . . .
C55 C 0.5012(2) 0.87646(14) 0.98588(12) 0.0176(6) Uani 1 1 d . . . . .
C56 C 0.4050(2) 0.86728(15) 0.98038(12) 0.0210(6) Uani 1 1 d . . . . .
H56 H 0.369951 0.854660 1.009729 0.025 Uiso 1 1 calc R U . . .
C57 C 0.3603(2) 0.87621(17) 0.93324(13) 0.0263(7) Uani 1 1 d . . . . .
H57 H 0.295253 0.869692 0.930513 0.032 Uiso 1 1 calc R U . . .
C58 C 0.4098(3) 0.89461(17) 0.88992(13) 0.0274(7) Uani 1 1 d . . . . .
H58 H 0.378664 0.900997 0.857590 0.033 Uiso 1 1 calc R U . . .
C59 C 0.5051(3) 0.90368(16) 0.89392(13) 0.0254(7) Uani 1 1 d . . . . .
H59 H 0.539987 0.915632 0.864262 0.030 Uiso 1 1 calc R U . . .
C60 C 0.5491(2) 0.89519(15) 0.94139(12) 0.0218(6) Uani 1 1 d . . . . .
H60 H 0.613937 0.902312 0.943845 0.026 Uiso 1 1 calc R U . . .
Si6 Si 0.68782(6) 0.71593(4) 1.02614(3) 0.01490(15) Uani 1 1 d . . . . .
C61 C 0.7657(2) 0.63862(15) 1.05880(12) 0.0211(6) Uani 1 1 d . . . . .
H61 H 0.810430 0.652605 1.082257 0.032 Uiso 1 1 calc R U . . .
H61A H 0.805094 0.608001 1.032810 0.032 Uiso 1 1 calc R U . . .
H61B H 0.722439 0.614694 1.078481 0.032 Uiso 1 1 calc R U . . .
C62 C 0.7754(2) 0.76018(16) 0.99193(12) 0.0218(6) Uani 1 1 d . . . . .
H62 H 0.737583 0.799281 0.972035 0.033 Uiso 1 1 calc R U . . .
H62A H 0.820100 0.728242 0.968537 0.033 Uiso 1 1 calc R U . . .
H62B H 0.814723 0.776293 1.017227 0.033 Uiso 1 1 calc R U . . .
C63 C 0.6147(2) 0.68398(15) 0.97753(11) 0.0165(6) Uani 1 1 d . . . . .
C64 C 0.5818(2) 0.62360(15) 0.98752(12) 0.0195(6) Uani 1 1 d . . . . .
H64 H 0.592573 0.601317 1.020250 0.023 Uiso 1 1 calc R U . . .
C65 C 0.5341(2) 0.59652(16) 0.95041(13) 0.0225(6) Uani 1 1 d . . . . .
H65 H 0.512259 0.556141 0.957862 0.027 Uiso 1 1 calc R U . . .
C66 C 0.5182(2) 0.62827(16) 0.90245(13) 0.0235(7) Uani 1 1 d . . . . .
H66 H 0.485252 0.609788 0.877087 0.028 Uiso 1 1 calc R U . . .
C67 C 0.5504(2) 0.68689(16) 0.89144(12) 0.0224(6) Uani 1 1 d . . . . .
H67 H 0.540179 0.708342 0.858399 0.027 Uiso 1 1 calc R U . . .
C68 C 0.5977(2) 0.71437(15) 0.92863(12) 0.0187(6) Uani 1 1 d . . . . .
H68 H 0.619041 0.754812 0.920649 0.022 Uiso 1 1 calc R U . . .
P3 P -0.04233(5) 0.76338(4) 0.60047(3) 0.01306(14) Uani 1 1 d . . . . .
S3 S -0.00398(5) 0.68611(4) 0.65609(3) 0.01807(14) Uani 1 1 d . . . . .
C69 C -0.0861(2) 0.68558(14) 0.60029(11) 0.0156(6) Uani 1 1 d . . . . .
C70 C -0.1969(2) 0.70657(14) 0.61653(12) 0.0167(6) Uani 1 1 d . . . . .
H70 H -0.237831 0.711224 0.585633 0.020 Uiso 1 1 calc R U . . .
H70A H -0.213689 0.670816 0.639486 0.020 Uiso 1 1 calc R U . . .
C71 C -0.2198(2) 0.77482(14) 0.64482(12) 0.0172(6) Uani 1 1 d . . . . .
H71 H -0.204609 0.766165 0.681714 0.021 Uiso 1 1 calc R U . . .
H71A H -0.291536 0.797349 0.642644 0.021 Uiso 1 1 calc R U . . .
C72 C -0.1569(2) 0.82347(14) 0.62077(11) 0.0140(5) Uani 1 1 d . . . . .
Au3 Au 0.08382(2) 0.79056(2) 0.55337(2) 0.01424(2) Uani 1 1 d . . . . .
C73 C 0.2031(2) 0.81262(15) 0.51376(11) 0.0171(6) Uani 1 1 d . . . . .
C74 C 0.2625(2) 0.76722(16) 0.47968(11) 0.0188(6) Uani 1 1 d . . . . .
C75 C 0.3450(2) 0.77927(17) 0.45312(12) 0.0234(7) Uani 1 1 d . . . . .
C76 C 0.3710(2) 0.83982(17) 0.46120(13) 0.0237(7) Uani 1 1 d . . . . .
C77 C 0.3163(2) 0.88586(16) 0.49543(13) 0.0243(7) Uani 1 1 d . . . . .
C78 C 0.2333(2) 0.87178(16) 0.52068(12) 0.0213(6) Uani 1 1 d . . . . .
F11 F 0.24214(14) 0.70576(10) 0.47164(7) 0.0276(4) Uani 1 1 d . . . . .
F12 F 0.39999(14) 0.73314(11) 0.42040(8) 0.0336(5) Uani 1 1 d . . . . .
F13 F 0.45117(14) 0.85298(11) 0.43607(8) 0.0344(5) Uani 1 1 d . . . . .
F14 F 0.34305(15) 0.94402(10) 0.50429(9) 0.0374(5) Uani 1 1 d . . . . .
F15 F 0.18259(14) 0.91875(10) 0.55421(8) 0.0324(5) Uani 1 1 d . . . . .
Si7 Si -0.03931(6) 0.61074(4) 0.55595(3) 0.01705(16) Uani 1 1 d . . . . .
C79 C -0.1424(3) 0.60487(17) 0.51433(14) 0.0288(7) Uani 1 1 d . . . . .
H79 H -0.196222 0.593640 0.535650 0.043 Uiso 1 1 calc R U . . .
H79A H -0.117923 0.569048 0.488836 0.043 Uiso 1 1 calc R U . . .
H79B H -0.167405 0.648812 0.496496 0.043 Uiso 1 1 calc R U . . .
C80 C 0.0697(2) 0.62379(16) 0.51703(13) 0.0252(7) Uani 1 1 d . . . . .
H80 H 0.049463 0.665138 0.495473 0.038 Uiso 1 1 calc R U . . .
H80A H 0.095689 0.584214 0.494965 0.038 Uiso 1 1 calc R U . . .
H80B H 0.121553 0.628922 0.540092 0.038 Uiso 1 1 calc R U . . .
C81 C -0.0044(2) 0.52986(15) 0.59533(12) 0.0197(6) Uani 1 1 d . . . . .
C82 C -0.0696(3) 0.48751(17) 0.60225(13) 0.0282(7) Uani 1 1 d . . . . .
H82 H -0.134438 0.501728 0.588932 0.034 Uiso 1 1 calc R U . . .
C83 C -0.0419(3) 0.42485(18) 0.62823(14) 0.0368(9) Uani 1 1 d . . . . .
H83 H -0.087287 0.396608 0.632293 0.044 Uiso 1 1 calc R U . . .
C84 C 0.0515(3) 0.40397(18) 0.64801(13) 0.0377(9) Uani 1 1 d . . . . .
H84 H 0.071048 0.360957 0.665345 0.045 Uiso 1 1 calc R U . . .
C85 C 0.1167(3) 0.44532(18) 0.64270(13) 0.0341(8) Uani 1 1 d . . . . .
H85 H 0.180651 0.431310 0.657046 0.041 Uiso 1 1 calc R U . . .
C86 C 0.0891(3) 0.50749(17) 0.61641(13) 0.0265(7) Uani 1 1 d . . . . .
H86 H 0.135001 0.535424 0.612696 0.032 Uiso 1 1 calc R U . . .
Si8 Si -0.21614(6) 0.87157(4) 0.55978(3) 0.01415(15) Uani 1 1 d . . . . .
C87 C -0.1436(2) 0.92765(15) 0.52636(12) 0.0188(6) Uani 1 1 d . . . . .
H87 H -0.152221 0.969957 0.545649 0.028 Uiso 1 1 calc R U . . .
H87A H -0.167520 0.938684 0.491378 0.028 Uiso 1 1 calc R U . . .
H87B H -0.072891 0.903719 0.524520 0.028 Uiso 1 1 calc R U . . .
C88 C -0.3424(2) 0.92384(16) 0.57899(12) 0.0205(6) Uani 1 1 d . . . . .
H88 H -0.380452 0.894467 0.596582 0.031 Uiso 1 1 calc R U . . .
H88A H -0.377008 0.944690 0.548161 0.031 Uiso 1 1 calc R U . . .
H88B H -0.336110 0.959853 0.602324 0.031 Uiso 1 1 calc R U . . .
C89 C -0.2312(2) 0.81020(14) 0.50889(11) 0.0164(6) Uani 1 1 d . . . . .
C90 C -0.1571(2) 0.78854(16) 0.47049(12) 0.0205(6) Uani 1 1 d . . . . .
H90 H -0.095115 0.800013 0.473041 0.025 Uiso 1 1 calc R U . . .
C91 C -0.1716(2) 0.75086(16) 0.42885(12) 0.0239(7) Uani 1 1 d . . . . .
H91 H -0.119959 0.736921 0.403356 0.029 Uiso 1 1 calc R U . . .
C92 C -0.2615(2) 0.73351(15) 0.42445(12) 0.0223(7) Uani 1 1 d . . . . .
H92 H -0.271971 0.707908 0.395874 0.027 Uiso 1 1 calc R U . . .
C93 C -0.3360(2) 0.75376(15) 0.46197(12) 0.0201(6) Uani 1 1 d . . . . .
H93 H -0.397416 0.741518 0.459396 0.024 Uiso 1 1 calc R U . . .
C94 C -0.3212(2) 0.79178(15) 0.50326(11) 0.0176(6) Uani 1 1 d . . . . .
H94 H -0.373478 0.805775 0.528438 0.021 Uiso 1 1 calc R U . . .
Si9 Si -0.14089(6) 0.88382(4) 0.67483(3) 0.01615(16) Uani 1 1 d . . . . .
C95 C -0.2584(2) 0.90593(17) 0.71524(13) 0.0260(7) Uani 1 1 d . . . . .
H95 H -0.314078 0.927229 0.693431 0.039 Uiso 1 1 calc R U . . .
H95A H -0.252215 0.937929 0.741982 0.039 Uiso 1 1 calc R U . . .
H95B H -0.270458 0.864248 0.731533 0.039 Uiso 1 1 calc R U . . .
C96 C -0.0376(3) 0.84108(16) 0.71753(13) 0.0261(7) Uani 1 1 d . . . . .
H96 H -0.051667 0.799424 0.732846 0.039 Uiso 1 1 calc R U . . .
H96A H -0.032049 0.872229 0.745008 0.039 Uiso 1 1 calc R U . . .
H96B H 0.025076 0.829174 0.697155 0.039 Uiso 1 1 calc R U . . .
C97 C -0.1130(2) 0.96392(15) 0.64753(11) 0.0162(6) Uani 1 1 d . . . . .
C98 C -0.1853(2) 1.02605(15) 0.64805(12) 0.0191(6) Uani 1 1 d . . . . .
H98 H -0.248565 1.027967 0.664251 0.023 Uiso 1 1 calc R U . . .
C99 C -0.1668(2) 1.08523(16) 0.62534(13) 0.0240(7) Uani 1 1 d . . . . .
H99 H -0.216664 1.127024 0.626390 0.029 Uiso 1 1 calc R U . . .
C100 C -0.0747(3) 1.08265(16) 0.60115(12) 0.0238(7) Uani 1 1 d . . . . .
H100 H -0.062018 1.122486 0.584857 0.029 Uiso 1 1 calc R U . . .
C101 C -0.0017(2) 1.02200(16) 0.60086(12) 0.0227(7) Uani 1 1 d . . . . .
H101 H 0.061459 1.020370 0.584654 0.027 Uiso 1 1 calc R U . . .
C102 C -0.0202(2) 0.96342(15) 0.62415(11) 0.0180(6) Uani 1 1 d . . . . .
H102 H 0.031049 0.922294 0.624209 0.022 Uiso 1 1 calc R U . . .
P4 P 0.53397(5) 0.26872(4) 0.32543(3) 0.01328(14) Uani 1 1 d . . . . .
S4 S 0.53684(5) 0.19427(4) 0.38288(3) 0.01804(14) Uani 1 1 d . . . . .
C103 C 0.6334(2) 0.19210(14) 0.32953(11) 0.0155(6) Uani 1 1 d . . . . .
C104 C 0.7241(2) 0.21471(15) 0.34704(11) 0.0171(6) Uani 1 1 d . . . . .
H104 H 0.767602 0.219667 0.316731 0.020 Uiso 1 1 calc R U . . .
H105 H 0.762885 0.179620 0.370617 0.020 Uiso 1 1 calc R U . . .
C105 C 0.6901(2) 0.28349(15) 0.37495(12) 0.0192(6) Uani 1 1 d . . . . .
H106 H 0.745044 0.306844 0.373945 0.023 Uiso 1 1 calc R U . . .
H107 H 0.672828 0.275204 0.411547 0.023 Uiso 1 1 calc R U . . .
C106 C 0.5973(2) 0.33018(14) 0.34846(11) 0.0139(5) Uani 1 1 d . . . . .
Au4 Au 0.39977(2) 0.29594(2) 0.27533(2) 0.01488(2) Uani 1 1 d . . . . .
C107 C 0.2706(2) 0.32051(15) 0.23580(11) 0.0170(6) Uani 1 1 d . . . . .
C108 C 0.2504(2) 0.27824(15) 0.19845(12) 0.0198(6) Uani 1 1 d . . . . .
C109 C 0.1604(2) 0.29116(16) 0.17455(12) 0.0232(7) Uani 1 1 d . . . . .
C110 C 0.0863(2) 0.34735(17) 0.18865(13) 0.0241(7) Uani 1 1 d . . . . .
C111 C 0.1032(2) 0.39066(16) 0.22516(13) 0.0229(7) Uani 1 1 d . . . . .
C112 C 0.1945(2) 0.37650(16) 0.24760(12) 0.0215(6) Uani 1 1 d . . . . .
F16 F 0.31990(13) 0.22136(9) 0.18398(7) 0.0268(4) Uani 1 1 d . . . . .
F17 F 0.14369(15) 0.24909(10) 0.13822(8) 0.0361(5) Uani 1 1 d . . . . .
F18 F -0.00178(14) 0.35982(11) 0.16569(9) 0.0366(5) Uani 1 1 d . . . . .
F19 F 0.03066(14) 0.44583(10) 0.23891(8) 0.0351(5) Uani 1 1 d . . . . .
F20 F 0.20737(14) 0.42093(10) 0.28354(7) 0.0296(4) Uani 1 1 d . . . . .
Si10 Si 0.64777(6) 0.11469(4) 0.28728(3) 0.01582(16) Uani 1 1 d . . . . .
C113 C 0.5334(2) 0.12535(16) 0.24992(12) 0.0231(7) Uani 1 1 d . . . . .
H113 H 0.474899 0.135391 0.273524 0.035 Uiso 1 1 calc R U . . .
H114 H 0.535938 0.083100 0.231540 0.035 Uiso 1 1 calc R U . . .
H115 H 0.528966 0.163195 0.224970 0.035 Uiso 1 1 calc R U . . .
C114 C 0.7609(2) 0.10807(16) 0.24513(13) 0.0254(7) Uani 1 1 d . . . . .
H116 H 0.756319 0.151436 0.226345 0.038 Uiso 1 1 calc R U . . .
H117 H 0.766381 0.071248 0.220457 0.038 Uiso 1 1 calc R U . . .
H118 H 0.819882 0.098017 0.266338 0.038 Uiso 1 1 calc R U . . .
C115 C 0.6635(2) 0.03718(14) 0.32998(11) 0.0160(6) Uani 1 1 d . . . . .
C116 C 0.7561(2) -0.00590(15) 0.34014(12) 0.0202(6) Uani 1 1 d . . . . .
H119 H 0.814533 0.004568 0.325472 0.024 Uiso 1 1 calc R U . . .
C117 C 0.7646(3) -0.06385(17) 0.37129(13) 0.0268(7) Uani 1 1 d . . . . .
H120 H 0.828457 -0.092950 0.377266 0.032 Uiso 1 1 calc R U . . .
C118 C 0.6809(3) -0.07942(16) 0.39362(12) 0.0250(7) Uani 1 1 d . . . . .
H121 H 0.687056 -0.118833 0.415263 0.030 Uiso 1 1 calc R U . . .
C119 C 0.5887(3) -0.03782(17) 0.38446(13) 0.0259(7) Uani 1 1 d . . . . .
H122 H 0.530919 -0.048411 0.399882 0.031 Uiso 1 1 calc R U . . .
C120 C 0.5794(2) 0.01968(15) 0.35277(12) 0.0217(6) Uani 1 1 d . . . . .
H123 H 0.515062 0.047723 0.346347 0.026 Uiso 1 1 calc R U . . .
Si11 Si 0.63855(6) 0.37816(4) 0.28933(3) 0.01420(15) Uani 1 1 d . . . . .
C121 C 0.5290(2) 0.43842(15) 0.26010(12) 0.0201(6) Uani 1 1 d . . . . .
H124 H 0.478226 0.413857 0.253392 0.030 Uiso 1 1 calc R U . . .
H125 H 0.550143 0.457286 0.227601 0.030 Uiso 1 1 calc R U . . .
H126 H 0.501338 0.475731 0.283982 0.030 Uiso 1 1 calc R U . . .
C122 C 0.7296(2) 0.42563(16) 0.30960(12) 0.0217(6) Uani 1 1 d . . . . .
H127 H 0.695733 0.463140 0.332127 0.032 Uiso 1 1 calc R U . . .
H128 H 0.758109 0.444265 0.279027 0.032 Uiso 1 1 calc R U . . .
H129 H 0.782861 0.394463 0.328319 0.032 Uiso 1 1 calc R U . . .
C123 C 0.7018(2) 0.31825(15) 0.23699(11) 0.0161(6) Uani 1 1 d . . . . .
C124 C 0.6476(2) 0.29776(16) 0.19857(12) 0.0208(6) Uani 1 1 d . . . . .
H130 H 0.576938 0.310021 0.201514 0.025 Uiso 1 1 calc R U . . .
C125 C 0.6932(2) 0.26035(17) 0.15656(12) 0.0246(7) Uani 1 1 d . . . . .
H131 H 0.654221 0.247925 0.130916 0.030 Uiso 1 1 calc R U . . .
C126 C 0.7962(2) 0.24105(16) 0.15203(12) 0.0251(7) Uani 1 1 d . . . . .
H132 H 0.828090 0.215156 0.123339 0.030 Uiso 1 1 calc R U . . .
C127 C 0.8521(2) 0.25954(16) 0.18925(13) 0.0249(7) Uani 1 1 d . . . . .
H133 H 0.922708 0.245990 0.186413 0.030 Uiso 1 1 calc R U . . .
C128 C 0.8056(2) 0.29793(16) 0.23093(12) 0.0221(6) Uani 1 1 d . . . . .
H134 H 0.845233 0.310789 0.256043 0.027 Uiso 1 1 calc R U . . .
Si12 Si 0.51116(6) 0.38979(4) 0.39756(3) 0.01844(17) Uani 1 1 d . . . . .
C129 C 0.4972(3) 0.34236(18) 0.45882(14) 0.0355(9) Uani 1 1 d . . . . .
H135 H 0.464280 0.305869 0.452149 0.053 Uiso 1 1 calc R U . . .
H136 H 0.456954 0.373902 0.484004 0.053 Uiso 1 1 calc R U . . .
H137 H 0.563043 0.322353 0.472558 0.053 Uiso 1 1 calc R U . . .
C130 C 0.3825(2) 0.42518(19) 0.37320(14) 0.0301(8) Uani 1 1 d . . . . .
H138 H 0.386786 0.449429 0.340287 0.045 Uiso 1 1 calc R U . . .
H139 H 0.342950 0.456965 0.398427 0.045 Uiso 1 1 calc R U . . .
H140 H 0.350817 0.387618 0.368164 0.045 Uiso 1 1 calc R U . . .
C131 C 0.5655(2) 0.46268(15) 0.41306(11) 0.0189(6) Uani 1 1 d . . . . .
C132 C 0.6444(2) 0.45201(17) 0.44664(14) 0.0275(7) Uani 1 1 d . . . . .
H141 H 0.668519 0.408013 0.461890 0.033 Uiso 1 1 calc R U . . .
C133 C 0.6882(3) 0.50427(19) 0.45813(15) 0.0349(8) Uani 1 1 d . . . . .
H142 H 0.741214 0.496017 0.481377 0.042 Uiso 1 1 calc R U . . .
C134 C 0.6549(3) 0.56823(18) 0.43591(15) 0.0334(8) Uani 1 1 d . . . . .
H143 H 0.686387 0.603664 0.442942 0.040 Uiso 1 1 calc R U . . .
C135 C 0.5761(3) 0.58059(17) 0.40351(13) 0.0292(8) Uani 1 1 d . . . . .
H144 H 0.552320 0.624845 0.388606 0.035 Uiso 1 1 calc R U . . .
C136 C 0.5310(3) 0.52828(16) 0.39251(12) 0.0243(7) Uani 1 1 d . . . . .
H145 H 0.475809 0.537576 0.370621 0.029 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
P1 C1 1.803(3) . ?
P1 C4 1.819(3) . ?
P1 S1 2.0858(10) . ?
P1 Au1 2.2620(7) . ?
C1 C2 1.531(4) . ?
C1 S1 1.883(3) . ?
C1 Si1 1.899(3) . ?
C2 C3 1.539(4) . ?
C3 C4 1.570(4) . ?
C4 Si3 1.932(3) . ?
C4 Si2 1.936(3) . ?
Au1 C5 2.051(3) . ?
C5 C10 1.376(4) . ?
C5 C6 1.372(4) . ?
C6 F1 1.353(4) . ?
C6 C7 1.387(4) . ?
C7 F2 1.339(4) . ?
C7 C8 1.375(5) . ?
C8 F3 1.348(3) . ?
C8 C9 1.375(5) . ?
C9 F4 1.345(4) . ?
C9 C10 1.388(4) . ?
C10 F5 1.356(3) . ?
Si1 C11 1.853(3) . ?
Si1 C12 1.862(3) . ?
Si1 C13 1.865(3) . ?
C13 C18 1.398(4) . ?
C13 C14 1.396(4) . ?
C14 C15 1.393(5) . ?
C15 C16 1.375(5) . ?
C16 C17 1.378(5) . ?
C17 C18 1.390(5) . ?
Si2 C19 1.862(3) . ?
Si2 C20 1.866(3) . ?
Si2 C21 1.888(3) . ?
C21 C22 1.402(4) . ?
C21 C26 1.405(4) . ?
C22 C23 1.384(4) . ?
C23 C24 1.378(5) . ?
C24 C25 1.381(5) . ?
C25 C26 1.387(5) . ?
Si3 C28 1.863(3) . ?
Si3 C27 1.865(3) . ?
Si3 C29 1.870(3) . ?
C29 C30 1.395(4) . ?
C29 C34 1.399(4) . ?
C30 C31 1.395(5) . ?
C31 C32 1.380(5) . ?
C32 C33 1.382(5) . ?
C33 C34 1.389(5) . ?
P2 C35 1.812(3) . ?
P2 C38 1.821(3) . ?
P2 S2 2.0891(10) . ?
P2 Au2 2.2562(7) . ?
S2 C35 1.878(3) . ?
C35 C36 1.529(4) . ?
C35 Si4 1.882(3) . ?
C36 C37 1.539(4) . ?
C37 C38 1.566(4) . ?
C38 Si5 1.925(3) . ?
C38 Si6 1.940(3) . ?
Au2 C39 2.051(3) . ?
C39 C40 1.381(4) . ?
C39 C44 1.383(4) . ?
C40 F6 1.347(4) . ?
C40 C41 1.386(4) . ?
C41 F7 1.343(4) . ?
C41 C42 1.373(5) . ?
C42 F8 1.341(3) . ?
C42 C43 1.372(4) . ?
C43 F9 1.347(4) . ?
C43 C44 1.385(4) . ?
C44 F10 1.353(3) . ?
Si4 C45 1.855(3) . ?
Si4 C46 1.860(3) . ?
Si4 C47 1.862(3) . ?
C47 C48 1.390(4) . ?
C47 C52 1.407(4) . ?
C48 C49 1.392(4) . ?
C49 C50 1.380(5) . ?
C50 C51 1.381(5) . ?
C51 C52 1.382(4) . ?
Si5 C53 1.861(3) . ?
Si5 C54 1.866(3) . ?
Si5 C55 1.876(3) . ?
C55 C60 1.399(4) . ?
C55 C56 1.406(4) . ?
C56 C57 1.380(4) . ?
C57 C58 1.384(5) . ?
C58 C59 1.387(5) . ?
C59 C60 1.384(4) . ?
Si6 C62 1.864(3) . ?
Si6 C61 1.868(3) . ?
Si6 C63 1.871(3) . ?
C63 C68 1.397(4) . ?
C63 C64 1.418(4) . ?
C64 C65 1.386(4) . ?
C65 C66 1.385(5) . ?
C66 C67 1.384(4) . ?
C67 C68 1.388(4) . ?
P3 C72 1.814(3) . ?
P3 C69 1.819(3) . ?
P3 S3 2.0811(10) . ?
P3 Au3 2.2646(7) . ?
S3 C69 1.880(3) . ?
C69 C70 1.534(4) . ?
C69 Si7 1.890(3) . ?
C70 C71 1.534(4) . ?
C71 C72 1.569(4) . ?
C72 Si8 1.936(3) . ?
C72 Si9 1.935(3) . ?
Au3 C73 2.050(3) . ?
C73 C74 1.382(4) . ?
C73 C78 1.377(4) . ?
C74 F11 1.362(3) . ?
C74 C75 1.381(4) . ?
C75 F12 1.344(4) . ?
C75 C76 1.380(5) . ?
C76 F13 1.346(3) . ?
C76 C77 1.367(5) . ?
C77 F14 1.343(4) . ?
C77 C78 1.389(4) . ?
C78 F15 1.347(4) . ?
Si7 C79 1.854(3) . ?
Si7 C80 1.854(3) . ?
Si7 C81 1.872(3) . ?
C81 C86 1.393(4) . ?
C81 C82 1.394(4) . ?
C82 C83 1.392(5) . ?
C83 C84 1.376(6) . ?
C84 C85 1.375(6) . ?
C85 C86 1.388(5) . ?
Si8 C88 1.864(3) . ?
Si8 C87 1.868(3) . ?
Si8 C89 1.885(3) . ?
C89 C90 1.400(4) . ?
C89 C94 1.402(4) . ?
C90 C91 1.386(4) . ?
C91 C92 1.387(4) . ?
C92 C93 1.383(4) . ?
C93 C94 1.384(4) . ?
Si9 C95 1.867(3) . ?
Si9 C96 1.868(3) . ?
Si9 C97 1.869(3) . ?
C97 C98 1.399(4) . ?
C97 C102 1.400(4) . ?
C98 C99 1.394(4) . ?
C99 C100 1.391(5) . ?
C100 C101 1.383(5) . ?
C101 C102 1.389(4) . ?
P4 C103 1.804(3) . ?
P4 C106 1.813(3) . ?
P4 S4 2.0833(10) . ?
P4 Au4 2.2599(7) . ?
S4 C103 1.881(3) . ?
C103 C104 1.530(4) . ?
C103 Si10 1.897(3) . ?
C104 C105 1.541(4) . ?
C105 C106 1.567(4) . ?
C106 Si11 1.935(3) . ?
C106 Si12 1.935(3) . ?
Au4 C107 2.047(3) . ?
C107 C112 1.374(4) . ?
C107 C108 1.388(4) . ?
C108 F16 1.354(3) . ?
C108 C109 1.380(4) . ?
C109 F17 1.349(4) . ?
C109 C110 1.375(5) . ?
C110 F18 1.345(3) . ?
C110 C111 1.371(5) . ?
C111 F19 1.348(4) . ?
C111 C112 1.377(4) . ?
C112 F20 1.357(4) . ?
Si10 C113 1.857(3) . ?
Si10 C114 1.857(3) . ?
Si10 C115 1.866(3) . ?
C115 C116 1.392(4) . ?
C115 C120 1.405(4) . ?
C116 C117 1.387(4) . ?
C117 C118 1.379(5) . ?
C118 C119 1.371(5) . ?
C119 C120 1.387(4) . ?
Si11 C122 1.862(3) . ?
Si11 C121 1.869(3) . ?
Si11 C123 1.881(3) . ?
C123 C128 1.400(4) . ?
C123 C124 1.402(4) . ?
C124 C125 1.382(4) . ?
C125 C126 1.386(5) . ?
C126 C127 1.376(5) . ?
C127 C128 1.388(4) . ?
Si12 C129 1.862(3) . ?
Si12 C131 1.870(3) . ?
Si12 C130 1.879(3) . ?
C131 C136 1.392(4) . ?
C131 C132 1.397(4) . ?
C132 C133 1.384(5) . ?
C133 C134 1.378(5) . ?
C134 C135 1.376(5) . ?
C135 C136 1.394(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C4 99.54(13) . . ?
C1 P1 S1 57.36(9) . . ?
C4 P1 S1 107.68(10) . . ?
C1 P1 Au1 130.41(10) . . ?
C4 P1 Au1 125.05(9) . . ?
S1 P1 Au1 117.33(4) . . ?
C2 C1 P1 105.89(19) . . ?
C2 C1 S1 112.65(19) . . ?
P1 C1 S1 68.89(10) . . ?
C2 C1 Si1 120.92(19) . . ?
P1 C1 Si1 125.30(16) . . ?
S1 C1 Si1 111.88(14) . . ?
C1 C2 C3 109.9(2) . . ?
C2 C3 C4 110.0(2) . . ?
C3 C4 P1 102.42(18) . . ?
C3 C4 Si3 111.84(19) . . ?
P1 C4 Si3 109.80(14) . . ?
C3 C4 Si2 110.89(19) . . ?
P1 C4 Si2 108.49(14) . . ?
Si3 C4 Si2 112.85(14) . . ?
C1 S1 P1 53.75(9) . . ?
C5 Au1 P1 173.91(8) . . ?
C10 C5 C6 115.6(3) . . ?
C10 C5 Au1 121.5(2) . . ?
C6 C5 Au1 122.3(2) . . ?
F1 C6 C5 120.5(3) . . ?
F1 C6 C7 116.2(3) . . ?
C5 C6 C7 123.2(3) . . ?
F2 C7 C8 119.6(3) . . ?
F2 C7 C6 121.4(3) . . ?
C8 C7 C6 118.9(3) . . ?
F3 C8 C9 119.8(3) . . ?
F3 C8 C7 120.0(3) . . ?
C9 C8 C7 120.2(3) . . ?
F4 C9 C8 120.1(3) . . ?
F4 C9 C10 121.4(3) . . ?
C8 C9 C10 118.5(3) . . ?
F5 C10 C5 120.1(3) . . ?
F5 C10 C9 116.4(3) . . ?
C5 C10 C9 123.5(3) . . ?
C11 Si1 C12 112.05(15) . . ?
C11 Si1 C13 109.63(14) . . ?
C12 Si1 C13 108.21(14) . . ?
C11 Si1 C1 108.49(13) . . ?
C12 Si1 C1 108.65(13) . . ?
C13 Si1 C1 109.79(13) . . ?
C18 C13 C14 116.8(3) . . ?
C18 C13 Si1 120.4(2) . . ?
C14 C13 Si1 122.5(2) . . ?
C15 C14 C13 121.4(3) . . ?
C16 C15 C14 120.0(3) . . ?
C15 C16 C17 120.3(3) . . ?
C16 C17 C18 119.4(3) . . ?
C17 C18 C13 122.1(3) . . ?
C19 Si2 C20 109.51(14) . . ?
C19 Si2 C21 105.91(14) . . ?
C20 Si2 C21 106.69(14) . . ?
C19 Si2 C4 111.73(13) . . ?
C20 Si2 C4 110.05(13) . . ?
C21 Si2 C4 112.74(13) . . ?
C22 C21 C26 116.7(3) . . ?
C22 C21 Si2 120.9(2) . . ?
C26 C21 Si2 121.8(2) . . ?
C23 C22 C21 121.6(3) . . ?
C24 C23 C22 120.7(3) . . ?
C23 C24 C25 119.1(3) . . ?
C24 C25 C26 120.6(3) . . ?
C25 C26 C21 121.3(3) . . ?
C28 Si3 C27 107.76(15) . . ?
C28 Si3 C29 107.34(15) . . ?
C27 Si3 C29 109.95(14) . . ?
C28 Si3 C4 111.62(14) . . ?
C27 Si3 C4 111.33(13) . . ?
C29 Si3 C4 108.76(13) . . ?
C30 C29 C34 117.5(3) . . ?
C30 C29 Si3 122.4(2) . . ?
C34 C29 Si3 120.1(2) . . ?
C29 C30 C31 121.6(3) . . ?
C32 C31 C30 119.4(3) . . ?
C31 C32 C33 120.4(3) . . ?
C32 C33 C34 119.9(3) . . ?
C33 C34 C29 121.3(3) . . ?
C35 P2 C38 98.86(13) . . ?
C35 P2 S2 57.02(9) . . ?
C38 P2 S2 108.44(10) . . ?
C35 P2 Au2 129.22(10) . . ?
C38 P2 Au2 126.27(9) . . ?
S2 P2 Au2 116.86(4) . . ?
C35 S2 P2 54.05(9) . . ?
C36 C35 P2 106.74(19) . . ?
C36 C35 S2 111.35(19) . . ?
P2 C35 S2 68.93(10) . . ?
C36 C35 Si4 119.5(2) . . ?
P2 C35 Si4 125.49(16) . . ?
S2 C35 Si4 114.11(14) . . ?
C35 C36 C37 109.8(2) . . ?
C36 C37 C38 110.7(2) . . ?
C37 C38 P2 102.54(18) . . ?
C37 C38 Si5 108.24(18) . . ?
P2 C38 Si5 110.95(14) . . ?
C37 C38 Si6 109.70(19) . . ?
P2 C38 Si6 109.18(14) . . ?
Si5 C38 Si6 115.43(14) . . ?
C39 Au2 P2 173.45(8) . . ?
C40 C39 C44 115.6(3) . . ?
C40 C39 Au2 121.9(2) . . ?
C44 C39 Au2 122.1(2) . . ?
F6 C40 C39 119.9(3) . . ?
F6 C40 C41 117.2(3) . . ?
C39 C40 C41 122.9(3) . . ?
F7 C41 C42 119.5(3) . . ?
F7 C41 C40 121.1(3) . . ?
C42 C41 C40 119.4(3) . . ?
F8 C42 C43 119.9(3) . . ?
F8 C42 C41 120.5(3) . . ?
C43 C42 C41 119.6(3) . . ?
F9 C43 C42 119.5(3) . . ?
F9 C43 C44 120.8(3) . . ?
C42 C43 C44 119.7(3) . . ?
F10 C44 C39 120.5(3) . . ?
F10 C44 C43 116.7(3) . . ?
C39 C44 C43 122.7(3) . . ?
C45 Si4 C46 111.19(16) . . ?
C45 Si4 C47 110.60(15) . . ?
C46 Si4 C47 110.27(15) . . ?
C45 Si4 C35 111.22(14) . . ?
C46 Si4 C35 106.22(14) . . ?
C47 Si4 C35 107.18(12) . . ?
C48 C47 C52 117.3(3) . . ?
C48 C47 Si4 122.4(2) . . ?
C52 C47 Si4 120.3(2) . . ?
C49 C48 C47 121.6(3) . . ?
C50 C49 C48 119.6(3) . . ?
C51 C50 C49 120.3(3) . . ?
C52 C51 C50 119.8(3) . . ?
C51 C52 C47 121.4(3) . . ?
C53 Si5 C54 106.34(16) . . ?
C53 Si5 C55 106.61(14) . . ?
C54 Si5 C55 109.96(14) . . ?
C53 Si5 C38 110.65(13) . . ?
C54 Si5 C38 109.70(14) . . ?
C55 Si5 C38 113.31(12) . . ?
C60 C55 C56 116.8(3) . . ?
C60 C55 Si5 122.2(2) . . ?
C56 C55 Si5 120.9(2) . . ?
C57 C56 C55 121.4(3) . . ?
C56 C57 C58 120.4(3) . . ?
C57 C58 C59 119.7(3) . . ?
C60 C59 C58 119.6(3) . . ?
C59 C60 C55 122.1(3) . . ?
C62 Si6 C61 106.76(14) . . ?
C62 Si6 C63 109.21(14) . . ?
C61 Si6 C63 106.47(14) . . ?
C62 Si6 C38 108.66(13) . . ?
C61 Si6 C38 111.50(13) . . ?
C63 Si6 C38 113.98(12) . . ?
C68 C63 C64 117.1(3) . . ?
C68 C63 Si6 122.1(2) . . ?
C64 C63 Si6 120.5(2) . . ?
C65 C64 C63 121.2(3) . . ?
C64 C65 C66 120.0(3) . . ?
C65 C66 C67 120.0(3) . . ?
C66 C67 C68 120.1(3) . . ?
C67 C68 C63 121.6(3) . . ?
C72 P3 C69 99.40(13) . . ?
C72 P3 S3 109.51(10) . . ?
C69 P3 S3 57.15(9) . . ?
C72 P3 Au3 125.23(9) . . ?
C69 P3 Au3 129.21(10) . . ?
S3 P3 Au3 117.09(4) . . ?
C69 S3 P3 54.38(9) . . ?
C70 C69 P3 106.08(19) . . ?
C70 C69 S3 111.9(2) . . ?
P3 C69 S3 68.47(10) . . ?
C70 C69 Si7 119.5(2) . . ?
P3 C69 Si7 126.21(16) . . ?
S3 C69 Si7 113.85(15) . . ?
C71 C70 C69 109.8(2) . . ?
C70 C71 C72 111.1(2) . . ?
C71 C72 P3 102.13(18) . . ?
C71 C72 Si8 112.10(19) . . ?
P3 C72 Si8 107.72(14) . . ?
C71 C72 Si9 107.05(19) . . ?
P3 C72 Si9 113.97(15) . . ?
Si8 C72 Si9 113.39(14) . . ?
C73 Au3 P3 176.90(8) . . ?
C74 C73 C78 114.8(3) . . ?
C74 C73 Au3 122.0(2) . . ?
C78 C73 Au3 123.1(2) . . ?
F11 C74 C75 116.2(3) . . ?
F11 C74 C73 119.8(2) . . ?
C75 C74 C73 124.0(3) . . ?
F12 C75 C76 120.1(3) . . ?
F12 C75 C74 121.3(3) . . ?
C76 C75 C74 118.6(3) . . ?
F13 C76 C77 120.0(3) . . ?
F13 C76 C75 120.1(3) . . ?
C77 C76 C75 119.9(3) . . ?
F14 C77 C76 119.9(3) . . ?
F14 C77 C78 120.8(3) . . ?
C76 C77 C78 119.3(3) . . ?
F15 C78 C73 119.9(3) . . ?
F15 C78 C77 116.7(3) . . ?
C73 C78 C77 123.4(3) . . ?
C79 Si7 C80 111.38(16) . . ?
C79 Si7 C81 108.04(15) . . ?
C80 Si7 C81 110.52(15) . . ?
C79 Si7 C69 108.12(15) . . ?
C80 Si7 C69 109.33(14) . . ?
C81 Si7 C69 109.38(13) . . ?
C86 C81 C82 117.2(3) . . ?
C86 C81 Si7 121.8(2) . . ?
C82 C81 Si7 120.9(2) . . ?
C83 C82 C81 121.5(3) . . ?
C84 C83 C82 119.8(3) . . ?
C85 C84 C83 120.0(3) . . ?
C84 C85 C86 120.0(4) . . ?
C85 C86 C81 121.4(3) . . ?
C88 Si8 C87 109.44(14) . . ?
C88 Si8 C89 107.90(14) . . ?
C87 Si8 C89 104.66(13) . . ?
C88 Si8 C72 107.80(13) . . ?
C87 Si8 C72 115.40(13) . . ?
C89 Si8 C72 111.42(12) . . ?
C90 C89 C94 116.7(3) . . ?
C90 C89 Si8 120.8(2) . . ?
C94 C89 Si8 122.0(2) . . ?
C91 C90 C89 121.9(3) . . ?
C90 C91 C92 119.9(3) . . ?
C93 C92 C91 119.5(3) . . ?
C94 C93 C92 120.3(3) . . ?
C93 C94 C89 121.7(3) . . ?
C95 Si9 C96 107.97(16) . . ?
C95 Si9 C97 109.47(14) . . ?
C96 Si9 C97 108.28(14) . . ?
C95 Si9 C72 108.60(14) . . ?
C96 Si9 C72 111.06(13) . . ?
C97 Si9 C72 111.39(12) . . ?
C98 C97 C102 117.6(3) . . ?
C98 C97 Si9 121.2(2) . . ?
C102 C97 Si9 121.2(2) . . ?
C99 C98 C97 121.5(3) . . ?
C100 C99 C98 119.6(3) . . ?
C101 C100 C99 119.9(3) . . ?
C100 C101 C102 120.3(3) . . ?
C101 C102 C97 121.2(3) . . ?
C103 P4 C106 99.49(13) . . ?
C103 P4 S4 57.35(9) . . ?
C106 P4 S4 108.13(10) . . ?
C103 P4 Au4 131.16(10) . . ?
C106 P4 Au4 124.25(9) . . ?
S4 P4 Au4 117.58(4) . . ?
C103 S4 P4 53.84(9) . . ?
C104 C103 P4 106.14(19) . . ?
C104 C103 S4 112.8(2) . . ?
P4 C103 S4 68.81(10) . . ?
C104 C103 Si10 121.3(2) . . ?
P4 C103 Si10 124.64(16) . . ?
S4 C103 Si10 111.72(14) . . ?
C103 C104 C105 109.8(2) . . ?
C104 C105 C106 110.3(2) . . ?
C105 C106 P4 102.71(18) . . ?
C105 C106 Si11 110.53(19) . . ?
P4 C106 Si11 108.26(14) . . ?
C105 C106 Si12 111.52(19) . . ?
P4 C106 Si12 109.53(14) . . ?
Si11 C106 Si12 113.66(14) . . ?
C107 Au4 P4 174.91(8) . . ?
C112 C107 C108 115.4(3) . . ?
C112 C107 Au4 122.3(2) . . ?
C108 C107 Au4 122.0(2) . . ?
F16 C108 C109 116.8(3) . . ?
F16 C108 C107 120.5(3) . . ?
C109 C108 C107 122.7(3) . . ?
F17 C109 C110 119.7(3) . . ?
F17 C109 C108 121.0(3) . . ?
C110 C109 C108 119.3(3) . . ?
F18 C110 C111 120.6(3) . . ?
F18 C110 C109 119.4(3) . . ?
C111 C110 C109 119.9(3) . . ?
F19 C111 C110 119.9(3) . . ?
F19 C111 C112 121.0(3) . . ?
C110 C111 C112 119.0(3) . . ?
F20 C112 C107 119.7(3) . . ?
F20 C112 C111 116.7(3) . . ?
C107 C112 C111 123.6(3) . . ?
C113 Si10 C114 112.51(15) . . ?
C113 Si10 C115 109.64(14) . . ?
C114 Si10 C115 109.80(14) . . ?
C113 Si10 C103 108.68(13) . . ?
C114 Si10 C103 107.82(14) . . ?
C115 Si10 C103 108.28(13) . . ?
C116 C115 C120 117.2(3) . . ?
C116 C115 Si10 122.9(2) . . ?
C120 C115 Si10 119.8(2) . . ?
C117 C116 C115 121.2(3) . . ?
C118 C117 C116 120.3(3) . . ?
C119 C118 C117 119.8(3) . . ?
C118 C119 C120 120.2(3) . . ?
C119 C120 C115 121.2(3) . . ?
C122 Si11 C121 110.26(14) . . ?
C122 Si11 C123 107.16(14) . . ?
C121 Si11 C123 106.85(14) . . ?
C122 Si11 C106 109.32(13) . . ?
C121 Si11 C106 110.86(13) . . ?
C123 Si11 C106 112.31(12) . . ?
C128 C123 C124 116.2(3) . . ?
C128 C123 Si11 121.8(2) . . ?
C124 C123 Si11 121.6(2) . . ?
C125 C124 C123 122.3(3) . . ?
C124 C125 C126 119.7(3) . . ?
C127 C126 C125 119.8(3) . . ?
C126 C127 C128 120.1(3) . . ?
C127 C128 C123 121.8(3) . . ?
C129 Si12 C131 107.89(16) . . ?
C129 Si12 C130 106.90(18) . . ?
C131 Si12 C130 108.75(15) . . ?
C129 Si12 C106 110.50(14) . . ?
C131 Si12 C106 110.19(13) . . ?
C130 Si12 C106 112.45(14) . . ?
C136 C131 C132 117.4(3) . . ?
C136 C131 Si12 122.9(2) . . ?
C132 C131 Si12 119.6(2) . . ?
C133 C132 C131 121.3(3) . . ?
C134 C133 C132 120.1(3) . . ?
C135 C134 C133 119.8(3) . . ?
C134 C135 C136 120.1(3) . . ?
C131 C136 C135 121.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 P1 C1 C2 -3.7(2) . . . . ?
S1 P1 C1 C2 -108.6(2) . . . . ?
Au1 P1 C1 C2 151.55(14) . . . . ?
C4 P1 C1 S1 104.96(11) . . . . ?
Au1 P1 C1 S1 -99.83(10) . . . . ?
C4 P1 C1 Si1 -152.56(18) . . . . ?
S1 P1 C1 Si1 102.48(19) . . . . ?
Au1 P1 C1 Si1 2.7(2) . . . . ?
P1 C1 C2 C3 23.9(3) . . . . ?
S1 C1 C2 C3 -49.5(3) . . . . ?
Si1 C1 C2 C3 174.44(19) . . . . ?
C1 C2 C3 C4 -38.2(3) . . . . ?
C2 C3 C4 P1 32.7(3) . . . . ?
C2 C3 C4 Si3 150.20(19) . . . . ?
C2 C3 C4 Si2 -82.9(2) . . . . ?
C1 P1 C4 C3 -16.5(2) . . . . ?
S1 P1 C4 C3 42.14(19) . . . . ?
Au1 P1 C4 C3 -173.54(13) . . . . ?
C1 P1 C4 Si3 -135.44(14) . . . . ?
S1 P1 C4 Si3 -76.81(13) . . . . ?
Au1 P1 C4 Si3 67.51(16) . . . . ?
C1 P1 C4 Si2 100.80(15) . . . . ?
S1 P1 C4 Si2 159.44(10) . . . . ?
Au1 P1 C4 Si2 -56.24(16) . . . . ?
C2 C1 S1 P1 99.0(2) . . . . ?
Si1 C1 S1 P1 -120.83(17) . . . . ?
C10 C5 C6 F1 178.9(3) . . . . ?
Au1 C5 C6 F1 7.1(4) . . . . ?
C10 C5 C6 C7 0.6(5) . . . . ?
Au1 C5 C6 C7 -171.2(3) . . . . ?
F1 C6 C7 F2 1.2(5) . . . . ?
C5 C6 C7 F2 179.5(3) . . . . ?
F1 C6 C7 C8 -179.5(3) . . . . ?
C5 C6 C7 C8 -1.1(5) . . . . ?
F2 C7 C8 F3 -0.4(5) . . . . ?
C6 C7 C8 F3 -179.8(3) . . . . ?
F2 C7 C8 C9 180.0(3) . . . . ?
C6 C7 C8 C9 0.6(5) . . . . ?
F3 C8 C9 F4 0.4(5) . . . . ?
C7 C8 C9 F4 180.0(3) . . . . ?
F3 C8 C9 C10 -179.3(3) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C6 C5 C10 F5 -177.8(3) . . . . ?
Au1 C5 C10 F5 -5.9(4) . . . . ?
C6 C5 C10 C9 0.3(5) . . . . ?
Au1 C5 C10 C9 172.2(2) . . . . ?
F4 C9 C10 F5 -2.2(4) . . . . ?
C8 C9 C10 F5 177.4(3) . . . . ?
F4 C9 C10 C5 179.6(3) . . . . ?
C8 C9 C10 C5 -0.8(5) . . . . ?
C2 C1 Si1 C11 -43.2(3) . . . . ?
P1 C1 Si1 C11 101.5(2) . . . . ?
S1 C1 Si1 C11 -179.56(15) . . . . ?
C2 C1 Si1 C12 -165.2(2) . . . . ?
P1 C1 Si1 C12 -20.6(2) . . . . ?
S1 C1 Si1 C12 58.39(18) . . . . ?
C2 C1 Si1 C13 76.6(2) . . . . ?
P1 C1 Si1 C13 -138.75(18) . . . . ?
S1 C1 Si1 C13 -59.77(18) . . . . ?
C11 Si1 C13 C18 -154.5(2) . . . . ?
C12 Si1 C13 C18 -32.0(3) . . . . ?
C1 Si1 C13 C18 86.4(3) . . . . ?
C11 Si1 C13 C14 20.0(3) . . . . ?
C12 Si1 C13 C14 142.5(3) . . . . ?
C1 Si1 C13 C14 -99.1(3) . . . . ?
C18 C13 C14 C15 1.7(5) . . . . ?
Si1 C13 C14 C15 -173.0(3) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C14 C15 C16 C17 -1.1(5) . . . . ?
C15 C16 C17 C18 1.4(5) . . . . ?
C16 C17 C18 C13 -0.1(5) . . . . ?
C14 C13 C18 C17 -1.4(5) . . . . ?
Si1 C13 C18 C17 173.4(3) . . . . ?
C19 Si2 C21 C22 138.9(2) . . . . ?
C20 Si2 C21 C22 22.3(3) . . . . ?
C4 Si2 C21 C22 -98.6(3) . . . . ?
C19 Si2 C21 C26 -31.2(3) . . . . ?
C20 Si2 C21 C26 -147.8(2) . . . . ?
C4 Si2 C21 C26 91.3(3) . . . . ?
C26 C21 C22 C23 0.4(4) . . . . ?
Si2 C21 C22 C23 -170.1(3) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C22 C23 C24 C25 -0.7(5) . . . . ?
C23 C24 C25 C26 0.6(5) . . . . ?
C24 C25 C26 C21 0.1(5) . . . . ?
C22 C21 C26 C25 -0.6(4) . . . . ?
Si2 C21 C26 C25 169.9(2) . . . . ?
C28 Si3 C29 C30 -130.6(3) . . . . ?
C27 Si3 C29 C30 -13.6(3) . . . . ?
C4 Si3 C29 C30 108.5(3) . . . . ?
C28 Si3 C29 C34 49.7(3) . . . . ?
C27 Si3 C29 C34 166.7(2) . . . . ?
C4 Si3 C29 C34 -71.2(3) . . . . ?
C34 C29 C30 C31 1.4(5) . . . . ?
Si3 C29 C30 C31 -178.3(3) . . . . ?
C29 C30 C31 C32 0.0(5) . . . . ?
C30 C31 C32 C33 -1.5(6) . . . . ?
C31 C32 C33 C34 1.5(6) . . . . ?
C32 C33 C34 C29 0.0(5) . . . . ?
C30 C29 C34 C33 -1.4(5) . . . . ?
Si3 C29 C34 C33 178.3(3) . . . . ?
C38 P2 C35 C36 -0.7(2) . . . . ?
S2 P2 C35 C36 -107.0(2) . . . . ?
Au2 P2 C35 C36 153.51(15) . . . . ?
C38 P2 C35 S2 106.29(11) . . . . ?
Au2 P2 C35 S2 -99.54(10) . . . . ?
C38 P2 C35 Si4 -148.47(18) . . . . ?
S2 P2 C35 Si4 105.24(19) . . . . ?
Au2 P2 C35 Si4 5.7(2) . . . . ?
P2 S2 C35 C36 100.4(2) . . . . ?
P2 S2 C35 Si4 -120.61(18) . . . . ?
P2 C35 C36 C37 20.4(3) . . . . ?
S2 C35 C36 C37 -53.0(3) . . . . ?
Si4 C35 C36 C37 170.5(2) . . . . ?
C35 C36 C37 C38 -35.9(3) . . . . ?
C36 C37 C38 P2 32.9(3) . . . . ?
C36 C37 C38 Si5 150.2(2) . . . . ?
C36 C37 C38 Si6 -83.0(2) . . . . ?
C35 P2 C38 C37 -18.2(2) . . . . ?
S2 P2 C38 C37 39.89(19) . . . . ?
Au2 P2 C38 C37 -173.45(13) . . . . ?
C35 P2 C38 Si5 -133.57(15) . . . . ?
S2 P2 C38 Si5 -75.49(14) . . . . ?
Au2 P2 C38 Si5 71.17(17) . . . . ?
C35 P2 C38 Si6 98.11(15) . . . . ?
S2 P2 C38 Si6 156.19(10) . . . . ?
Au2 P2 C38 Si6 -57.15(17) . . . . ?
C44 C39 C40 F6 179.1(3) . . . . ?
Au2 C39 C40 F6 -8.1(4) . . . . ?
C44 C39 C40 C41 -0.6(4) . . . . ?
Au2 C39 C40 C41 172.3(2) . . . . ?
F6 C40 C41 F7 -2.5(4) . . . . ?
C39 C40 C41 F7 177.1(3) . . . . ?
F6 C40 C41 C42 179.6(3) . . . . ?
C39 C40 C41 C42 -0.8(5) . . . . ?
F7 C41 C42 F8 2.4(5) . . . . ?
C40 C41 C42 F8 -179.6(3) . . . . ?
F7 C41 C42 C43 -176.4(3) . . . . ?
C40 C41 C42 C43 1.6(5) . . . . ?
F8 C42 C43 F9 -0.2(4) . . . . ?
C41 C42 C43 F9 178.6(3) . . . . ?
F8 C42 C43 C44 -179.8(3) . . . . ?
C41 C42 C43 C44 -1.0(5) . . . . ?
C40 C39 C44 F10 -179.4(3) . . . . ?
Au2 C39 C44 F10 7.7(4) . . . . ?
C40 C39 C44 C43 1.1(4) . . . . ?
Au2 C39 C44 C43 -171.7(2) . . . . ?
F9 C43 C44 F10 0.5(4) . . . . ?
C42 C43 C44 F10 -179.8(3) . . . . ?
F9 C43 C44 C39 180.0(3) . . . . ?
C42 C43 C44 C39 -0.4(5) . . . . ?
C36 C35 Si4 C45 -174.8(2) . . . . ?
P2 C35 Si4 C45 -30.7(2) . . . . ?
S2 C35 Si4 C45 49.8(2) . . . . ?
C36 C35 Si4 C46 64.1(3) . . . . ?
P2 C35 Si4 C46 -151.82(19) . . . . ?
S2 C35 Si4 C46 -71.30(19) . . . . ?
C36 C35 Si4 C47 -53.8(3) . . . . ?
P2 C35 Si4 C47 90.3(2) . . . . ?
S2 C35 Si4 C47 170.83(15) . . . . ?
C45 Si4 C47 C48 21.7(3) . . . . ?
C46 Si4 C47 C48 145.1(2) . . . . ?
C35 Si4 C47 C48 -99.7(3) . . . . ?
C45 Si4 C47 C52 -158.1(2) . . . . ?
C46 Si4 C47 C52 -34.8(3) . . . . ?
C35 Si4 C47 C52 80.4(3) . . . . ?
C52 C47 C48 C49 1.3(4) . . . . ?
Si4 C47 C48 C49 -178.5(2) . . . . ?
C47 C48 C49 C50 -1.0(5) . . . . ?
C48 C49 C50 C51 0.0(5) . . . . ?
C49 C50 C51 C52 0.7(5) . . . . ?
C50 C51 C52 C47 -0.5(5) . . . . ?
C48 C47 C52 C51 -0.5(4) . . . . ?
Si4 C47 C52 C51 179.3(2) . . . . ?
C53 Si5 C55 C60 131.0(3) . . . . ?
C54 Si5 C55 C60 16.1(3) . . . . ?
C38 Si5 C55 C60 -107.1(3) . . . . ?
C53 Si5 C55 C56 -43.9(3) . . . . ?
C54 Si5 C55 C56 -158.7(2) . . . . ?
C38 Si5 C55 C56 78.1(3) . . . . ?
C60 C55 C56 C57 0.2(4) . . . . ?
Si5 C55 C56 C57 175.3(2) . . . . ?
C55 C56 C57 C58 0.0(5) . . . . ?
C56 C57 C58 C59 0.4(5) . . . . ?
C57 C58 C59 C60 -0.9(5) . . . . ?
C58 C59 C60 C55 1.1(5) . . . . ?
C56 C55 C60 C59 -0.7(4) . . . . ?
Si5 C55 C60 C59 -175.8(2) . . . . ?
C62 Si6 C63 C68 -25.6(3) . . . . ?
C61 Si6 C63 C68 -140.5(2) . . . . ?
C38 Si6 C63 C68 96.2(3) . . . . ?
C62 Si6 C63 C64 148.7(2) . . . . ?
C61 Si6 C63 C64 33.8(3) . . . . ?
C38 Si6 C63 C64 -89.6(3) . . . . ?
C68 C63 C64 C65 -0.5(4) . . . . ?
Si6 C63 C64 C65 -175.1(2) . . . . ?
C63 C64 C65 C66 0.3(5) . . . . ?
C64 C65 C66 C67 0.3(5) . . . . ?
C65 C66 C67 C68 -0.7(5) . . . . ?
C66 C67 C68 C63 0.4(5) . . . . ?
C64 C63 C68 C67 0.2(4) . . . . ?
Si6 C63 C68 C67 174.7(2) . . . . ?
C72 P3 C69 C70 0.4(2) . . . . ?
S3 P3 C69 C70 107.7(2) . . . . ?
Au3 P3 C69 C70 -152.38(15) . . . . ?
C72 P3 C69 S3 -107.22(11) . . . . ?
Au3 P3 C69 S3 99.95(10) . . . . ?
C72 P3 C69 Si7 148.31(19) . . . . ?
S3 P3 C69 Si7 -104.5(2) . . . . ?
Au3 P3 C69 Si7 -4.5(3) . . . . ?
P3 S3 C69 C70 -99.3(2) . . . . ?
P3 S3 C69 Si7 121.33(18) . . . . ?
P3 C69 C70 C71 -20.3(3) . . . . ?
S3 C69 C70 C71 52.5(3) . . . . ?
Si7 C69 C70 C71 -170.8(2) . . . . ?
C69 C70 C71 C72 36.2(3) . . . . ?
C70 C71 C72 P3 -33.2(3) . . . . ?
C70 C71 C72 Si8 81.9(3) . . . . ?
C70 C71 C72 Si9 -153.2(2) . . . . ?
C69 P3 C72 C71 18.3(2) . . . . ?
S3 P3 C72 C71 -40.0(2) . . . . ?
Au3 P3 C72 C71 172.67(14) . . . . ?
C69 P3 C72 Si8 -99.87(14) . . . . ?
S3 P3 C72 Si8 -158.22(9) . . . . ?
Au3 P3 C72 Si8 54.47(16) . . . . ?
C69 P3 C72 Si9 133.40(15) . . . . ?
S3 P3 C72 Si9 75.05(14) . . . . ?
Au3 P3 C72 Si9 -72.26(17) . . . . ?
C78 C73 C74 F11 177.2(3) . . . . ?
Au3 C73 C74 F11 0.1(4) . . . . ?
C78 C73 C74 C75 -1.4(4) . . . . ?
Au3 C73 C74 C75 -178.4(2) . . . . ?
F11 C74 C75 F12 1.4(4) . . . . ?
C73 C74 C75 F12 -180.0(3) . . . . ?
F11 C74 C75 C76 -177.8(3) . . . . ?
C73 C74 C75 C76 0.8(5) . . . . ?
F12 C75 C76 F13 0.5(5) . . . . ?
C74 C75 C76 F13 179.7(3) . . . . ?
F12 C75 C76 C77 -178.4(3) . . . . ?
C74 C75 C76 C77 0.8(5) . . . . ?
F13 C76 C77 F14 -0.5(5) . . . . ?
C75 C76 C77 F14 178.3(3) . . . . ?
F13 C76 C77 C78 179.4(3) . . . . ?
C75 C76 C77 C78 -1.7(5) . . . . ?
C74 C73 C78 F15 -178.0(3) . . . . ?
Au3 C73 C78 F15 -1.0(4) . . . . ?
C74 C73 C78 C77 0.5(5) . . . . ?
Au3 C73 C78 C77 177.5(2) . . . . ?
F14 C77 C78 F15 -0.5(5) . . . . ?
C76 C77 C78 F15 179.6(3) . . . . ?
F14 C77 C78 C73 -179.0(3) . . . . ?
C76 C77 C78 C73 1.1(5) . . . . ?
C70 C69 Si7 C79 29.2(3) . . . . ?
P3 C69 Si7 C79 -114.8(2) . . . . ?
S3 C69 Si7 C79 165.22(16) . . . . ?
C70 C69 Si7 C80 150.7(2) . . . . ?
P3 C69 Si7 C80 6.6(2) . . . . ?
S3 C69 Si7 C80 -73.35(19) . . . . ?
C70 C69 Si7 C81 -88.2(2) . . . . ?
P3 C69 Si7 C81 127.79(19) . . . . ?
S3 C69 Si7 C81 47.80(19) . . . . ?
C79 Si7 C81 C86 157.3(3) . . . . ?
C80 Si7 C81 C86 35.2(3) . . . . ?
C69 Si7 C81 C86 -85.3(3) . . . . ?
C79 Si7 C81 C82 -19.1(3) . . . . ?
C80 Si7 C81 C82 -141.1(3) . . . . ?
C69 Si7 C81 C82 98.4(3) . . . . ?
C86 C81 C82 C83 -1.2(5) . . . . ?
Si7 C81 C82 C83 175.2(3) . . . . ?
C81 C82 C83 C84 0.5(5) . . . . ?
C82 C83 C84 C85 0.9(6) . . . . ?
C83 C84 C85 C86 -1.4(5) . . . . ?
C84 C85 C86 C81 0.6(5) . . . . ?
C82 C81 C86 C85 0.7(5) . . . . ?
Si7 C81 C86 C85 -175.8(3) . . . . ?
C88 Si8 C89 C90 149.3(2) . . . . ?
C87 Si8 C89 C90 32.8(3) . . . . ?
C72 Si8 C89 C90 -92.6(3) . . . . ?
C88 Si8 C89 C94 -21.7(3) . . . . ?
C87 Si8 C89 C94 -138.2(2) . . . . ?
C72 Si8 C89 C94 96.5(3) . . . . ?
C94 C89 C90 C91 0.1(4) . . . . ?
Si8 C89 C90 C91 -171.3(2) . . . . ?
C89 C90 C91 C92 -0.1(5) . . . . ?
C90 C91 C92 C93 -0.4(5) . . . . ?
C91 C92 C93 C94 0.8(4) . . . . ?
C92 C93 C94 C89 -0.8(4) . . . . ?
C90 C89 C94 C93 0.4(4) . . . . ?
Si8 C89 C94 C93 171.7(2) . . . . ?
C95 Si9 C97 C98 -14.8(3) . . . . ?
C96 Si9 C97 C98 -132.3(2) . . . . ?
C72 Si9 C97 C98 105.3(2) . . . . ?
C95 Si9 C97 C102 167.5(2) . . . . ?
C96 Si9 C97 C102 50.0(3) . . . . ?
C72 Si9 C97 C102 -72.4(3) . . . . ?
C102 C97 C98 C99 1.2(4) . . . . ?
Si9 C97 C98 C99 -176.6(2) . . . . ?
C97 C98 C99 C100 0.6(5) . . . . ?
C98 C99 C100 C101 -1.5(5) . . . . ?
C99 C100 C101 C102 0.7(5) . . . . ?
C100 C101 C102 C97 1.1(5) . . . . ?
C98 C97 C102 C101 -2.0(4) . . . . ?
Si9 C97 C102 C101 175.7(2) . . . . ?
C106 P4 C103 C104 -3.1(2) . . . . ?
S4 P4 C103 C104 -108.7(2) . . . . ?
Au4 P4 C103 C104 151.53(15) . . . . ?
C106 P4 C103 S4 105.53(11) . . . . ?
Au4 P4 C103 S4 -99.80(10) . . . . ?
C106 P4 C103 Si10 -152.08(17) . . . . ?
S4 P4 C103 Si10 102.39(18) . . . . ?
Au4 P4 C103 Si10 2.6(2) . . . . ?
P4 S4 C103 C104 99.2(2) . . . . ?
P4 S4 C103 Si10 -120.12(17) . . . . ?
P4 C103 C104 C105 22.8(3) . . . . ?
S4 C103 C104 C105 -50.6(3) . . . . ?
Si10 C103 C104 C105 173.0(2) . . . . ?
C103 C104 C105 C106 -37.0(3) . . . . ?
C104 C105 C106 P4 32.1(3) . . . . ?
C104 C105 C106 Si11 -83.3(2) . . . . ?
C104 C105 C106 Si12 149.3(2) . . . . ?
C103 P4 C106 C105 -16.4(2) . . . . ?
S4 P4 C106 C105 42.19(19) . . . . ?
Au4 P4 C106 C105 -173.49(14) . . . . ?
C103 P4 C106 Si11 100.52(15) . . . . ?
S4 P4 C106 Si11 159.13(10) . . . . ?
Au4 P4 C106 Si11 -56.55(16) . . . . ?
C103 P4 C106 Si12 -135.05(14) . . . . ?
S4 P4 C106 Si12 -76.43(14) . . . . ?
Au4 P4 C106 Si12 67.89(16) . . . . ?
C112 C107 C108 F16 -179.7(3) . . . . ?
Au4 C107 C108 F16 -5.3(4) . . . . ?
C112 C107 C108 C109 0.0(4) . . . . ?
Au4 C107 C108 C109 174.4(2) . . . . ?
F16 C108 C109 F17 -0.6(4) . . . . ?
C107 C108 C109 F17 179.7(3) . . . . ?
F16 C108 C109 C110 178.5(3) . . . . ?
C107 C108 C109 C110 -1.3(5) . . . . ?
F17 C109 C110 F18 -0.4(4) . . . . ?
C108 C109 C110 F18 -179.5(3) . . . . ?
F17 C109 C110 C111 -179.3(3) . . . . ?
C108 C109 C110 C111 1.6(5) . . . . ?
F18 C110 C111 F19 1.0(4) . . . . ?
C109 C110 C111 F19 179.9(3) . . . . ?
F18 C110 C111 C112 -179.6(3) . . . . ?
C109 C110 C111 C112 -0.7(5) . . . . ?
C108 C107 C112 F20 -179.8(3) . . . . ?
Au4 C107 C112 F20 5.8(4) . . . . ?
C108 C107 C112 C111 0.9(4) . . . . ?
Au4 C107 C112 C111 -173.5(2) . . . . ?
F19 C111 C112 F20 -0.5(4) . . . . ?
C110 C111 C112 F20 -179.9(3) . . . . ?
F19 C111 C112 C107 178.9(3) . . . . ?
C110 C111 C112 C107 -0.6(5) . . . . ?
C104 C103 Si10 C113 -153.9(2) . . . . ?
P4 C103 Si10 C113 -9.4(2) . . . . ?
S4 C103 Si10 C113 69.22(18) . . . . ?
C104 C103 Si10 C114 -31.7(3) . . . . ?
P4 C103 Si10 C114 112.83(19) . . . . ?
S4 C103 Si10 C114 -168.57(15) . . . . ?
C104 C103 Si10 C115 87.0(2) . . . . ?
P4 C103 Si10 C115 -128.42(18) . . . . ?
S4 C103 Si10 C115 -49.81(18) . . . . ?
C113 Si10 C115 C116 143.5(3) . . . . ?
C114 Si10 C115 C116 19.4(3) . . . . ?
C103 Si10 C115 C116 -98.1(3) . . . . ?
C113 Si10 C115 C120 -35.5(3) . . . . ?
C114 Si10 C115 C120 -159.6(2) . . . . ?
C103 Si10 C115 C120 82.9(3) . . . . ?
C120 C115 C116 C117 0.3(5) . . . . ?
Si10 C115 C116 C117 -178.7(2) . . . . ?
C115 C116 C117 C118 -1.0(5) . . . . ?
C116 C117 C118 C119 0.8(5) . . . . ?
C117 C118 C119 C120 0.2(5) . . . . ?
C118 C119 C120 C115 -0.9(5) . . . . ?
C116 C115 C120 C119 0.6(5) . . . . ?
Si10 C115 C120 C119 179.7(2) . . . . ?
C122 Si11 C123 C128 21.0(3) . . . . ?
C121 Si11 C123 C128 139.2(2) . . . . ?
C106 Si11 C123 C128 -99.0(3) . . . . ?
C122 Si11 C123 C124 -151.7(2) . . . . ?
C121 Si11 C123 C124 -33.5(3) . . . . ?
C106 Si11 C123 C124 88.3(3) . . . . ?
C128 C123 C124 C125 -0.8(4) . . . . ?
Si11 C123 C124 C125 172.3(2) . . . . ?
C123 C124 C125 C126 1.0(5) . . . . ?
C124 C125 C126 C127 -0.3(5) . . . . ?
C125 C126 C127 C128 -0.6(5) . . . . ?
C126 C127 C128 C123 0.8(5) . . . . ?
C124 C123 C128 C127 -0.1(4) . . . . ?
Si11 C123 C128 C127 -173.2(2) . . . . ?
C129 Si12 C131 C136 -136.3(3) . . . . ?
C130 Si12 C131 C136 -20.7(3) . . . . ?
C106 Si12 C131 C136 102.9(3) . . . . ?
C129 Si12 C131 C132 43.7(3) . . . . ?
C130 Si12 C131 C132 159.3(3) . . . . ?
C106 Si12 C131 C132 -77.0(3) . . . . ?
C136 C131 C132 C133 -1.5(5) . . . . ?
Si12 C131 C132 C133 178.5(3) . . . . ?
C131 C132 C133 C134 -0.7(5) . . . . ?
C132 C133 C134 C135 2.0(6) . . . . ?
C133 C134 C135 C136 -1.1(5) . . . . ?
C132 C131 C136 C135 2.4(5) . . . . ?
Si12 C131 C136 C135 -177.5(2) . . . . ?
C134 C135 C136 C131 -1.2(5) . . . . ?

_refine_diff_density_max         1.346
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.121



# start Validation Reply Form
_vrf_PLAT910_si102a_auto         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         23 Note  
RESPONSE: Theta min is 2.30 degree. These low angle reflections are
missing due to the beam stopper.
;
# end Validation Reply Form

