# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
# 
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data_14_TA_CSnC_SnCl2_a
_database_code_depnum_ccdc_archive 'CCDC 2288705'
loop_
_audit_author_name
_audit_author_address
'Koh sugamata'
;Rikkyo University
Japan
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_14_TA_CSnC_SnCl2_a  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: These low angle reflections are probably missing due to the beamstop.
;
# Added during the CSD deposition process: Tuesday 15 August 2023 05:08 AM
# end Validation Reply Form


_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            'C69 H67 Cl2 Si4 Sn2'
_chemical_formula_weight         1316.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0005 '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'
Sn Sn -2.8834 3.4189 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0454 0.0532 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0225 0.0230 '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                   14.64880(10)
_cell_length_b                   23.2014(2)
_cell_length_c                   18.05160(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.1930(10)
_cell_angle_gamma                90
_cell_volume                     6110.06(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    57844
_cell_measurement_theta_min      1.5660
_cell_measurement_theta_max      15.6220

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             2684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.126
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_T_min  0.41324
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.4139
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'SPring-8 BL02B1 beamline'
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            121855
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.486
_diffrn_reflns_theta_max         15.591
_diffrn_reflns_theta_full        14.379
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14000
_reflns_number_gt                12734
_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_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0324P)²+1.9375P] 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         14000
_refine_ls_number_parameters     698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0611
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
Sn1 Sn 0.53117(2) 0.43376(2) 0.82353(2) 0.01557(3) Uani 1 1 d . . . . .
C1 C 0.39363(11) 0.44223(7) 0.75074(8) 0.0163(3) Uani 1 1 d . . . . .
Sn2 Sn 0.44546(2) 0.37965(2) 0.67618(2) 0.01525(3) Uani 1 1 d . . . . .
C2 C 0.58452(11) 0.37976(6) 0.72971(8) 0.0164(3) Uani 1 1 d . . . . .
Cl1 Cl 0.41871(3) 0.39241(2) 0.54571(2) 0.02378(8) Uani 1 1 d . . . . .
Cl2 Cl 0.36764(3) 0.29025(2) 0.67844(2) 0.02315(8) Uani 1 1 d . . . . .
Si1 Si 0.37940(3) 0.51986(2) 0.71728(2) 0.01754(9) Uani 1 1 d . . . . .
Si2 Si 0.29662(3) 0.41277(2) 0.80151(2) 0.01645(8) Uani 1 1 d . . . . .
Si3 Si 0.66885(3) 0.41436(2) 0.66900(2) 0.01570(8) Uani 1 1 d . . . . .
Si4 Si 0.62396(3) 0.30738(2) 0.77157(2) 0.01664(8) Uani 1 1 d . . . . .
C3 C 0.36858(12) 0.52843(8) 0.61379(9) 0.0241(3) Uani 1 1 d . . . . .
H1 H 0.317462 0.504871 0.592037 0.036 Uiso 1 1 calc R U . . .
H2 H 0.425500 0.515900 0.594057 0.036 Uiso 1 1 calc R U . . .
H3 H 0.357105 0.569009 0.601063 0.036 Uiso 1 1 calc R U . . .
C4 C 0.48299(12) 0.56302(7) 0.75580(10) 0.0213(3) Uani 1 1 d . . . . .
C5 C 0.53465(12) 0.59503(7) 0.70871(10) 0.0241(3) Uani 1 1 d . . . . .
H4 H 0.518071 0.594164 0.656607 0.029 Uiso 1 1 calc R U . . .
C6 C 0.60993(13) 0.62823(8) 0.73620(12) 0.0295(4) Uani 1 1 d . . . . .
H5 H 0.644140 0.649226 0.702978 0.035 Uiso 1 1 calc R U . . .
C7 C 0.63433(13) 0.63034(8) 0.81198(12) 0.0324(4) Uani 1 1 d . . . . .
H6 H 0.685736 0.652555 0.830856 0.039 Uiso 1 1 calc R U . . .
C8 C 0.58386(13) 0.60007(8) 0.86042(11) 0.0305(4) Uani 1 1 d . . . . .
H7 H 0.600203 0.601985 0.912501 0.037 Uiso 1 1 calc R U . . .
C9 C 0.50908(13) 0.56679(7) 0.83276(10) 0.0248(4) Uani 1 1 d . . . . .
H8 H 0.475008 0.546239 0.866505 0.030 Uiso 1 1 calc R U . . .
C10 C 0.27606(12) 0.55877(7) 0.74824(9) 0.0214(3) Uani 1 1 d . . . . .
C11 C 0.28265(13) 0.59889(7) 0.80682(10) 0.0246(3) Uani 1 1 d . . . . .
H9 H 0.340295 0.604870 0.834303 0.030 Uiso 1 1 calc R U . . .
C12 C 0.20687(14) 0.63013(8) 0.82563(11) 0.0308(4) Uani 1 1 d . . . . .
H10 H 0.212990 0.656600 0.865925 0.037 Uiso 1 1 calc R U . . .
C13 C 0.12270(14) 0.62254(8) 0.78554(12) 0.0336(4) Uani 1 1 d . . . . .
H11 H 0.071087 0.644128 0.797877 0.040 Uiso 1 1 calc R U . . .
C14 C 0.11380(13) 0.58345(9) 0.72740(11) 0.0323(4) Uani 1 1 d . . . . .
H12 H 0.055879 0.577975 0.700144 0.039 Uiso 1 1 calc R U . . .
C15 C 0.18975(12) 0.55204(8) 0.70872(10) 0.0264(4) Uani 1 1 d . . . . .
H13 H 0.182830 0.525586 0.668438 0.032 Uiso 1 1 calc R U . . .
C16 C 0.33205(12) 0.34717(7) 0.85695(10) 0.0227(3) Uani 1 1 d . . . . .
H14 H 0.281254 0.334401 0.884731 0.034 Uiso 1 1 calc R U . . .
H15 H 0.385249 0.356345 0.891835 0.034 Uiso 1 1 calc R U . . .
H16 H 0.348209 0.316374 0.823357 0.034 Uiso 1 1 calc R U . . .
C17 C 0.26212(11) 0.46453(7) 0.87466(8) 0.0184(3) Uani 1 1 d . . . . .
C18 C 0.32604(12) 0.47992(8) 0.93396(9) 0.0243(3) Uani 1 1 d . . . . .
H17 H 0.387393 0.466590 0.934244 0.029 Uiso 1 1 calc R U . . .
C19 C 0.30194(14) 0.51418(9) 0.99236(10) 0.0312(4) Uani 1 1 d . . . . .
H18 H 0.346721 0.524580 1.031436 0.037 Uiso 1 1 calc R U . . .
C20 C 0.21195(14) 0.53314(9) 0.99327(10) 0.0315(4) Uani 1 1 d . . . . .
H19 H 0.194992 0.556534 1.032989 0.038 Uiso 1 1 calc R U . . .
C21 C 0.14725(13) 0.51777(8) 0.93605(10) 0.0260(4) Uani 1 1 d . . . . .
H20 H 0.085631 0.530355 0.936827 0.031 Uiso 1 1 calc R U . . .
C22 C 0.17186(11) 0.48407(7) 0.87756(9) 0.0203(3) Uani 1 1 d . . . . .
H21 H 0.126640 0.474011 0.838642 0.024 Uiso 1 1 calc R U . . .
C23 C 0.19439(11) 0.39309(7) 0.73609(9) 0.0185(3) Uani 1 1 d . . . . .
C24 C 0.11928(11) 0.36450(7) 0.76281(9) 0.0213(3) Uani 1 1 d . . . . .
H22 H 0.119634 0.356777 0.814515 0.026 Uiso 1 1 calc R U . . .
C25 C 0.04464(12) 0.34736(7) 0.71497(11) 0.0246(3) Uani 1 1 d . . . . .
H23 H -0.005272 0.327943 0.734105 0.029 Uiso 1 1 calc R U . . .
C26 C 0.04272(12) 0.35848(8) 0.63940(10) 0.0260(4) Uani 1 1 d . . . . .
H24 H -0.008749 0.347129 0.606871 0.031 Uiso 1 1 calc R U . . .
C27 C 0.11610(13) 0.38622(8) 0.61139(10) 0.0268(4) Uani 1 1 d . . . . .
H25 H 0.115279 0.393661 0.559580 0.032 Uiso 1 1 calc R U . . .
C28 C 0.19070(12) 0.40303(8) 0.65934(9) 0.0223(3) Uani 1 1 d . . . . .
H26 H 0.240731 0.421841 0.639552 0.027 Uiso 1 1 calc R U . . .
C29 C 0.61767(12) 0.47419(7) 0.60918(9) 0.0220(3) Uani 1 1 d . . . . .
H27 H 0.664720 0.490706 0.580214 0.033 Uiso 1 1 calc R U . . .
H28 H 0.594214 0.504127 0.640726 0.033 Uiso 1 1 calc R U . . .
H29 H 0.567314 0.459030 0.575291 0.033 Uiso 1 1 calc R U . . .
C30 C 0.71505(11) 0.35905(7) 0.60565(9) 0.0182(3) Uani 1 1 d . . . . .
C31 C 0.67166(12) 0.35224(8) 0.53361(9) 0.0233(3) Uani 1 1 d . . . . .
H30 H 0.621450 0.376498 0.517637 0.028 Uiso 1 1 calc R U . . .
C32 C 0.70039(13) 0.31083(9) 0.48503(10) 0.0304(4) Uani 1 1 d . . . . .
H31 H 0.670157 0.307315 0.436416 0.036 Uiso 1 1 calc R U . . .
C33 C 0.77299(13) 0.27474(8) 0.50744(11) 0.0299(4) Uani 1 1 d . . . . .
H32 H 0.792542 0.246404 0.474329 0.036 Uiso 1 1 calc R U . . .
C34 C 0.81712(12) 0.28012(8) 0.57851(10) 0.0250(3) Uani 1 1 d . . . . .
H33 H 0.866807 0.255357 0.594158 0.030 Uiso 1 1 calc R U . . .
C35 C 0.78834(11) 0.32202(7) 0.62701(9) 0.0213(3) Uani 1 1 d . . . . .
H34 H 0.819101 0.325445 0.675447 0.026 Uiso 1 1 calc R U . . .
C36 C 0.76474(11) 0.45170(7) 0.72714(8) 0.0176(3) Uani 1 1 d . . . . .
C37 C 0.85698(12) 0.44488(7) 0.71394(10) 0.0221(3) Uani 1 1 d . . . . .
H35 H 0.872465 0.418884 0.676397 0.027 Uiso 1 1 calc R U . . .
C38 C 0.92637(12) 0.47537(8) 0.75463(11) 0.0278(4) Uani 1 1 d . . . . .
H36 H 0.988300 0.470234 0.744313 0.033 Uiso 1 1 calc R U . . .
C39 C 0.90559(13) 0.51311(8) 0.81001(10) 0.0275(4) Uani 1 1 d . . . . .
H37 H 0.953228 0.532995 0.838688 0.033 Uiso 1 1 calc R U . . .
C40 C 0.81470(13) 0.52180(7) 0.82348(9) 0.0243(3) Uani 1 1 d . . . . .
H38 H 0.799853 0.547995 0.861015 0.029 Uiso 1 1 calc R U . . .
C41 C 0.74555(12) 0.49194(7) 0.78174(9) 0.0212(3) Uani 1 1 d . . . . .
H39 H 0.683524 0.498981 0.790426 0.025 Uiso 1 1 calc R U . . .
C42 C 0.60351(12) 0.24643(7) 0.70431(9) 0.0227(3) Uani 1 1 d . . . . .
H40 H 0.641809 0.251536 0.663008 0.034 Uiso 1 1 calc R U . . .
H41 H 0.538790 0.245885 0.685022 0.034 Uiso 1 1 calc R U . . .
H42 H 0.619206 0.209925 0.729652 0.034 Uiso 1 1 calc R U . . .
C43 C 0.56272(11) 0.29136(7) 0.85763(9) 0.0202(3) Uani 1 1 d . . . . .
C44 C 0.58561(12) 0.32004(7) 0.92554(9) 0.0230(3) Uani 1 1 d . . . . .
H43 H 0.630215 0.349858 0.927627 0.028 Uiso 1 1 calc R U . . .
C45 C 0.54429(13) 0.30572(9) 0.99007(10) 0.0284(4) Uani 1 1 d . . . . .
H44 H 0.559376 0.326490 1.034865 0.034 Uiso 1 1 calc R U . . .
C46 C 0.48123(13) 0.26105(9) 0.98821(10) 0.0313(4) Uani 1 1 d . . . . .
H45 H 0.453263 0.251017 1.031896 0.038 Uiso 1 1 calc R U . . .
C47 C 0.45901(13) 0.23112(8) 0.92289(11) 0.0291(4) Uani 1 1 d . . . . .
H46 H 0.416554 0.200118 0.921993 0.035 Uiso 1 1 calc R U . . .
C48 C 0.49891(12) 0.24633(8) 0.85791(10) 0.0244(3) Uani 1 1 d . . . . .
H47 H 0.482398 0.225737 0.813219 0.029 Uiso 1 1 calc R U . . .
C49 C 0.74854(11) 0.30611(7) 0.80976(8) 0.0186(3) Uani 1 1 d . . . . .
C50 C 0.79968(12) 0.25519(8) 0.80413(9) 0.0228(3) Uani 1 1 d . . . . .
H48 H 0.772650 0.223537 0.776903 0.027 Uiso 1 1 calc R U . . .
C51 C 0.88857(12) 0.25000(8) 0.83730(10) 0.0259(4) Uani 1 1 d . . . . .
H49 H 0.921467 0.215091 0.832650 0.031 Uiso 1 1 calc R U . . .
C52 C 0.92942(12) 0.29571(8) 0.87722(10) 0.0254(4) Uani 1 1 d . . . . .
H50 H 0.990242 0.292265 0.899969 0.030 Uiso 1 1 calc R U . . .
C53 C 0.88083(12) 0.34647(8) 0.88368(10) 0.0241(3) Uani 1 1 d . . . . .
H51 H 0.908624 0.378002 0.910670 0.029 Uiso 1 1 calc R U . . .
C54 C 0.79128(12) 0.35145(7) 0.85070(9) 0.0204(3) Uani 1 1 d . . . . .
H52 H 0.758614 0.386337 0.856145 0.024 Uiso 1 1 calc R U . . .
C55 C 0.78295(15) 0.62195(8) 0.58825(11) 0.0320(4) Uani 1 1 d . . . . .
H53 H 0.755780 0.593647 0.555208 0.038 Uiso 1 1 calc R U . . .
C56 C 0.81524(14) 0.60665(8) 0.65999(11) 0.0303(4) Uani 1 1 d . . . . .
H54 H 0.810539 0.567805 0.675858 0.036 Uiso 1 1 calc R U . . .
C57 C 0.85433(14) 0.64763(8) 0.70868(11) 0.0305(4) Uani 1 1 d . . . . .
H55 H 0.876153 0.637040 0.757957 0.037 Uiso 1 1 calc R U . . .
C58 C 0.86153(15) 0.70432(9) 0.68524(12) 0.0371(5) Uani 1 1 d . . . . .
H56 H 0.887845 0.732676 0.718617 0.045 Uiso 1 1 calc R U . . .
C59 C 0.83029(15) 0.71948(9) 0.61314(13) 0.0378(5) Uani 1 1 d . . . . .
H57 H 0.836353 0.758114 0.596865 0.045 Uiso 1 1 calc R U . . .
C60 C 0.79011(14) 0.67838(9) 0.56448(11) 0.0321(4) Uani 1 1 d . . . . .
H58 H 0.767746 0.688937 0.515312 0.039 Uiso 1 1 calc R U . . .
C61 C 0.83038(14) 0.63530(9) 0.98536(10) 0.0301(4) Uani 1 1 d . . . . .
H59 H 0.793405 0.611409 1.013210 0.036 Uiso 1 1 calc R U . . .
C62 C 0.92007(14) 0.61995(8) 0.97734(11) 0.0294(4) Uani 1 1 d . . . . .
H60 H 0.944831 0.585653 0.999806 0.035 Uiso 1 1 calc R U . . .
C63 C 0.97390(14) 0.65474(8) 0.93640(11) 0.0307(4) Uani 1 1 d . . . . .
H61 H 1.035782 0.644516 0.931147 0.037 Uiso 1 1 calc R U . . .
C64 C 0.93713(13) 0.70452(8) 0.90313(11) 0.0306(4) Uani 1 1 d . . . . .
H62 H 0.973701 0.728023 0.874450 0.037 Uiso 1 1 calc R U . . .
C65 C 0.84742(14) 0.72010(8) 0.91152(11) 0.0306(4) Uani 1 1 d . . . . .
H63 H 0.822486 0.754346 0.889045 0.037 Uiso 1 1 calc R U . . .
C66 C 0.79421(13) 0.68533(9) 0.95300(11) 0.0318(4) Uani 1 1 d . . . . .
H64 H 0.732719 0.695923 0.959193 0.038 Uiso 1 1 calc R U . . .
C67 C 0.0779(4) 0.5033(4) 0.4660(2) 0.152(4) Uani 1 1 d . . . . .
H65 H 0.133663 0.505370 0.443103 0.183 Uiso 1 1 calc R U . . .
C68 C 0.0199(4) 0.4609(4) 0.4470(2) 0.171(4) Uani 1 1 d . . . . .
H66 H 0.033164 0.434258 0.409421 0.206 Uiso 1 1 calc R U . . .
C69 C -0.0604(4) 0.4555(3) 0.4821(3) 0.149(3) Uani 1 1 d . . . . .
H67 H -0.101644 0.424470 0.470674 0.178 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
Sn1 C2 2.2996(15) . ?
Sn1 C1 2.3119(15) . ?
Sn1 Sn2 3.10202(15) . ?
C1 Si2 1.8874(16) . ?
C1 Si1 1.9051(16) . ?
C1 Sn2 2.1636(15) . ?
Sn2 C2 2.1741(16) . ?
Sn2 Cl2 2.3690(4) . ?
Sn2 Cl1 2.3708(4) . ?
C2 Si3 1.9017(16) . ?
C2 Si4 1.9095(16) . ?
Si1 C3 1.8713(17) . ?
Si1 C10 1.8900(17) . ?
Si1 C4 1.8969(18) . ?
Si2 C16 1.8691(17) . ?
Si2 C23 1.8777(17) . ?
Si2 C17 1.8873(16) . ?
Si3 C29 1.8730(17) . ?
Si3 C30 1.8849(16) . ?
Si3 C36 1.8864(16) . ?
Si4 C42 1.8702(17) . ?
Si4 C49 1.8917(17) . ?
Si4 C43 1.8997(17) . ?
C4 C5 1.401(2) . ?
C4 C9 1.410(2) . ?
C5 C6 1.399(3) . ?
C6 C7 1.383(3) . ?
C7 C8 1.386(3) . ?
C8 C9 1.395(3) . ?
C10 C15 1.403(2) . ?
C10 C11 1.406(2) . ?
C11 C12 1.393(2) . ?
C12 C13 1.383(3) . ?
C13 C14 1.384(3) . ?
C14 C15 1.397(3) . ?
C17 C18 1.403(2) . ?
C17 C22 1.403(2) . ?
C18 C19 1.391(2) . ?
C19 C20 1.391(3) . ?
C20 C21 1.384(3) . ?
C21 C22 1.387(2) . ?
C23 C28 1.401(2) . ?
C23 C24 1.407(2) . ?
C24 C25 1.389(2) . ?
C25 C26 1.386(3) . ?
C26 C27 1.387(3) . ?
C27 C28 1.387(2) . ?
C30 C35 1.402(2) . ?
C30 C31 1.404(2) . ?
C31 C32 1.391(2) . ?
C32 C33 1.385(3) . ?
C33 C34 1.389(3) . ?
C34 C35 1.399(2) . ?
C36 C37 1.402(2) . ?
C36 C41 1.404(2) . ?
C37 C38 1.392(2) . ?
C38 C39 1.383(3) . ?
C39 C40 1.390(3) . ?
C40 C41 1.391(2) . ?
C43 C48 1.402(2) . ?
C43 C44 1.408(2) . ?
C44 C45 1.400(2) . ?
C45 C46 1.387(3) . ?
C46 C47 1.382(3) . ?
C47 C48 1.402(2) . ?
C49 C54 1.400(2) . ?
C49 C50 1.407(2) . ?
C50 C51 1.388(2) . ?
C51 C52 1.387(3) . ?
C52 C53 1.386(3) . ?
C53 C54 1.395(2) . ?
C55 C56 1.384(3) . ?
C55 C60 1.385(3) . ?
C56 C57 1.383(3) . ?
C57 C58 1.388(3) . ?
C58 C59 1.385(3) . ?
C59 C60 1.390(3) . ?
C61 C62 1.381(3) . ?
C61 C66 1.383(3) . ?
C62 C63 1.388(3) . ?
C63 C64 1.388(3) . ?
C64 C65 1.384(3) . ?
C65 C66 1.387(3) . ?
C67 C68 1.324(12) . ?
C67 C69 1.380(8) 3_566 ?
C68 C69 1.391(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Sn1 C1 87.97(5) . . ?
C2 Sn1 Sn2 44.45(4) . . ?
C1 Sn1 Sn2 44.18(4) . . ?
Si2 C1 Si1 115.51(8) . . ?
Si2 C1 Sn2 112.40(7) . . ?
Si1 C1 Sn2 118.14(7) . . ?
Si2 C1 Sn1 110.43(7) . . ?
Si1 C1 Sn1 108.98(7) . . ?
Sn2 C1 Sn1 87.69(5) . . ?
C1 Sn2 C2 95.17(6) . . ?
C1 Sn2 Cl2 112.35(4) . . ?
C2 Sn2 Cl2 115.23(4) . . ?
C1 Sn2 Cl1 119.90(4) . . ?
C2 Sn2 Cl1 120.35(4) . . ?
Cl2 Sn2 Cl1 95.161(15) . . ?
C1 Sn2 Sn1 48.13(4) . . ?
C2 Sn2 Sn1 47.80(4) . . ?
Cl2 Sn2 Sn1 119.842(11) . . ?
Cl1 Sn2 Sn1 144.977(12) . . ?
Si3 C2 Si4 114.22(8) . . ?
Si3 C2 Sn2 112.07(7) . . ?
Si4 C2 Sn2 114.37(7) . . ?
Si3 C2 Sn1 118.44(7) . . ?
Si4 C2 Sn1 107.37(7) . . ?
Sn2 C2 Sn1 87.75(6) . . ?
C3 Si1 C10 104.28(8) . . ?
C3 Si1 C4 107.61(8) . . ?
C10 Si1 C4 105.97(8) . . ?
C3 Si1 C1 114.45(7) . . ?
C10 Si1 C1 115.18(7) . . ?
C4 Si1 C1 108.78(7) . . ?
C16 Si2 C23 107.80(8) . . ?
C16 Si2 C1 111.72(7) . . ?
C23 Si2 C1 112.05(7) . . ?
C16 Si2 C17 102.85(7) . . ?
C23 Si2 C17 110.24(7) . . ?
C1 Si2 C17 111.74(7) . . ?
C29 Si3 C30 107.56(7) . . ?
C29 Si3 C36 102.68(7) . . ?
C30 Si3 C36 111.10(7) . . ?
C29 Si3 C2 113.46(7) . . ?
C30 Si3 C2 110.48(7) . . ?
C36 Si3 C2 111.29(7) . . ?
C42 Si4 C49 108.50(7) . . ?
C42 Si4 C43 108.86(8) . . ?
C49 Si4 C43 102.14(7) . . ?
C42 Si4 C2 112.53(7) . . ?
C49 Si4 C2 113.91(7) . . ?
C43 Si4 C2 110.32(7) . . ?
C5 C4 C9 116.86(16) . . ?
C5 C4 Si1 121.03(13) . . ?
C9 C4 Si1 122.03(13) . . ?
C6 C5 C4 121.89(17) . . ?
C7 C6 C5 119.69(18) . . ?
C6 C7 C8 120.08(18) . . ?
C7 C8 C9 120.07(18) . . ?
C8 C9 C4 121.40(18) . . ?
C15 C10 C11 116.98(16) . . ?
C15 C10 Si1 120.37(13) . . ?
C11 C10 Si1 122.44(13) . . ?
C12 C11 C10 121.72(18) . . ?
C13 C12 C11 119.90(19) . . ?
C14 C13 C12 119.89(18) . . ?
C13 C14 C15 120.16(19) . . ?
C14 C15 C10 121.34(18) . . ?
C18 C17 C22 117.09(15) . . ?
C18 C17 Si2 119.55(13) . . ?
C22 C17 Si2 122.99(12) . . ?
C19 C18 C17 121.73(17) . . ?
C18 C19 C20 119.70(17) . . ?
C21 C20 C19 119.69(17) . . ?
C20 C21 C22 120.38(17) . . ?
C21 C22 C17 121.40(16) . . ?
C28 C23 C24 117.09(15) . . ?
C28 C23 Si2 122.63(12) . . ?
C24 C23 Si2 120.20(12) . . ?
C25 C24 C23 121.20(16) . . ?
C26 C25 C24 120.22(16) . . ?
C25 C26 C27 119.86(16) . . ?
C26 C27 C28 119.71(17) . . ?
C27 C28 C23 121.91(16) . . ?
C35 C30 C31 117.21(15) . . ?
C35 C30 Si3 123.95(12) . . ?
C31 C30 Si3 118.78(13) . . ?
C32 C31 C30 121.62(17) . . ?
C33 C32 C31 120.09(17) . . ?
C32 C33 C34 119.76(16) . . ?
C33 C34 C35 119.95(16) . . ?
C34 C35 C30 121.37(16) . . ?
C37 C36 C41 116.84(15) . . ?
C37 C36 Si3 122.29(12) . . ?
C41 C36 Si3 120.63(12) . . ?
C38 C37 C36 121.46(16) . . ?
C39 C38 C37 120.33(17) . . ?
C38 C39 C40 119.68(16) . . ?
C39 C40 C41 119.68(16) . . ?
C40 C41 C36 121.93(16) . . ?
C48 C43 C44 117.07(15) . . ?
C48 C43 Si4 120.86(13) . . ?
C44 C43 Si4 121.78(13) . . ?
C45 C44 C43 121.68(17) . . ?
C46 C45 C44 119.62(18) . . ?
C47 C46 C45 120.09(17) . . ?
C46 C47 C48 120.23(18) . . ?
C47 C48 C43 121.28(17) . . ?
C54 C49 C50 116.94(15) . . ?
C54 C49 Si4 123.44(12) . . ?
C50 C49 Si4 119.28(12) . . ?
C51 C50 C49 121.76(16) . . ?
C52 C51 C50 120.09(16) . . ?
C53 C52 C51 119.50(16) . . ?
C52 C53 C54 120.29(16) . . ?
C53 C54 C49 121.41(16) . . ?
C56 C55 C60 120.23(18) . . ?
C57 C56 C55 120.32(18) . . ?
C56 C57 C58 119.74(19) . . ?
C59 C58 C57 119.93(19) . . ?
C58 C59 C60 120.28(19) . . ?
C55 C60 C59 119.49(18) . . ?
C62 C61 C66 120.24(18) . . ?
C61 C62 C63 119.84(18) . . ?
C62 C63 C64 119.84(18) . . ?
C65 C64 C63 120.33(18) . . ?
C64 C65 C66 119.51(18) . . ?
C61 C66 C65 120.23(18) . . ?
C68 C67 C69 122.5(6) . 3_566 ?
C67 C68 C69 119.8(7) . . ?
C67 C69 C68 117.6(7) 3_566 . ?

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
Si1 C1 Si2 C16 -161.99(8) . . . . ?
Sn2 C1 Si2 C16 58.37(10) . . . . ?
Sn1 C1 Si2 C16 -37.77(10) . . . . ?
Si1 C1 Si2 C23 76.92(10) . . . . ?
Sn2 C1 Si2 C23 -62.72(9) . . . . ?
Sn1 C1 Si2 C23 -158.86(7) . . . . ?
Si1 C1 Si2 C17 -47.37(10) . . . . ?
Sn2 C1 Si2 C17 172.99(7) . . . . ?
Sn1 C1 Si2 C17 76.85(9) . . . . ?
C3 Si1 C4 C5 1.57(16) . . . . ?
C10 Si1 C4 C5 -109.53(14) . . . . ?
C1 Si1 C4 C5 126.09(13) . . . . ?
C3 Si1 C4 C9 178.44(14) . . . . ?
C10 Si1 C4 C9 67.34(15) . . . . ?
C1 Si1 C4 C9 -57.04(15) . . . . ?
C9 C4 C5 C6 1.4(2) . . . . ?
Si1 C4 C5 C6 178.44(13) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
C6 C7 C8 C9 0.9(3) . . . . ?
C7 C8 C9 C4 0.0(3) . . . . ?
C5 C4 C9 C8 -1.1(2) . . . . ?
Si1 C4 C9 C8 -178.10(14) . . . . ?
C3 Si1 C10 C15 42.99(16) . . . . ?
C4 Si1 C10 C15 156.41(14) . . . . ?
C1 Si1 C10 C15 -83.28(15) . . . . ?
C3 Si1 C10 C11 -131.53(14) . . . . ?
C4 Si1 C10 C11 -18.10(16) . . . . ?
C1 Si1 C10 C11 102.20(15) . . . . ?
C15 C10 C11 C12 0.8(3) . . . . ?
Si1 C10 C11 C12 175.51(14) . . . . ?
C10 C11 C12 C13 -0.9(3) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C13 C14 C15 C10 0.5(3) . . . . ?
C11 C10 C15 C14 -0.6(3) . . . . ?
Si1 C10 C15 C14 -175.44(14) . . . . ?
C16 Si2 C17 C18 58.36(15) . . . . ?
C23 Si2 C17 C18 173.09(13) . . . . ?
C1 Si2 C17 C18 -61.61(15) . . . . ?
C16 Si2 C17 C22 -114.48(14) . . . . ?
C23 Si2 C17 C22 0.25(16) . . . . ?
C1 Si2 C17 C22 125.54(14) . . . . ?
C22 C17 C18 C19 -1.5(3) . . . . ?
Si2 C17 C18 C19 -174.76(15) . . . . ?
C17 C18 C19 C20 1.1(3) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C19 C20 C21 C22 -0.6(3) . . . . ?
C20 C21 C22 C17 0.2(3) . . . . ?
C18 C17 C22 C21 0.8(2) . . . . ?
Si2 C17 C22 C21 173.84(13) . . . . ?
C16 Si2 C23 C28 -127.03(14) . . . . ?
C1 Si2 C23 C28 -3.70(16) . . . . ?
C17 Si2 C23 C28 121.42(14) . . . . ?
C16 Si2 C23 C24 49.59(15) . . . . ?
C1 Si2 C23 C24 172.91(13) . . . . ?
C17 Si2 C23 C24 -61.97(15) . . . . ?
C28 C23 C24 C25 -0.5(2) . . . . ?
Si2 C23 C24 C25 -177.25(13) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C24 C25 C26 C27 0.8(3) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
C26 C27 C28 C23 -0.3(3) . . . . ?
C24 C23 C28 C27 0.7(3) . . . . ?
Si2 C23 C28 C27 177.46(14) . . . . ?
C29 Si3 C30 C35 152.44(14) . . . . ?
C36 Si3 C30 C35 40.79(16) . . . . ?
C2 Si3 C30 C35 -83.24(15) . . . . ?
C29 Si3 C30 C31 -30.52(15) . . . . ?
C36 Si3 C30 C31 -142.16(13) . . . . ?
C2 Si3 C30 C31 93.81(14) . . . . ?
C35 C30 C31 C32 -0.5(3) . . . . ?
Si3 C30 C31 C32 -177.74(14) . . . . ?
C30 C31 C32 C33 0.5(3) . . . . ?
C31 C32 C33 C34 -0.1(3) . . . . ?
C32 C33 C34 C35 -0.2(3) . . . . ?
C33 C34 C35 C30 0.2(3) . . . . ?
C31 C30 C35 C34 0.1(2) . . . . ?
Si3 C30 C35 C34 177.22(13) . . . . ?
C29 Si3 C36 C37 -104.75(14) . . . . ?
C30 Si3 C36 C37 9.97(16) . . . . ?
C2 Si3 C36 C37 133.54(13) . . . . ?
C29 Si3 C36 C41 69.44(14) . . . . ?
C30 Si3 C36 C41 -175.84(13) . . . . ?
C2 Si3 C36 C41 -52.27(15) . . . . ?
C41 C36 C37 C38 1.8(2) . . . . ?
Si3 C36 C37 C38 176.22(14) . . . . ?
C36 C37 C38 C39 0.6(3) . . . . ?
C37 C38 C39 C40 -1.9(3) . . . . ?
C38 C39 C40 C41 0.8(3) . . . . ?
C39 C40 C41 C36 1.7(3) . . . . ?
C37 C36 C41 C40 -3.0(2) . . . . ?
Si3 C36 C41 C40 -177.47(13) . . . . ?
C42 Si4 C43 C48 -12.00(16) . . . . ?
C49 Si4 C43 C48 -126.62(14) . . . . ?
C2 Si4 C43 C48 111.93(14) . . . . ?
C42 Si4 C43 C44 161.65(13) . . . . ?
C49 Si4 C43 C44 47.04(15) . . . . ?
C2 Si4 C43 C44 -74.41(15) . . . . ?
C48 C43 C44 C45 -2.2(2) . . . . ?
Si4 C43 C44 C45 -176.05(13) . . . . ?
C43 C44 C45 C46 2.0(3) . . . . ?
C44 C45 C46 C47 -0.4(3) . . . . ?
C45 C46 C47 C48 -1.1(3) . . . . ?
C46 C47 C48 C43 0.9(3) . . . . ?
C44 C43 C48 C47 0.7(2) . . . . ?
Si4 C43 C48 C47 174.67(13) . . . . ?
C42 Si4 C49 C54 167.79(13) . . . . ?
C43 Si4 C49 C54 -77.33(15) . . . . ?
C2 Si4 C49 C54 41.62(16) . . . . ?
C42 Si4 C49 C50 -19.10(15) . . . . ?
C43 Si4 C49 C50 95.78(14) . . . . ?
C2 Si4 C49 C50 -145.28(12) . . . . ?
C54 C49 C50 C51 -0.2(2) . . . . ?
Si4 C49 C50 C51 -173.79(13) . . . . ?
C49 C50 C51 C52 -0.1(3) . . . . ?
C50 C51 C52 C53 0.0(3) . . . . ?
C51 C52 C53 C54 0.4(3) . . . . ?
C52 C53 C54 C49 -0.8(3) . . . . ?
C50 C49 C54 C53 0.7(2) . . . . ?
Si4 C49 C54 C53 173.92(13) . . . . ?
C60 C55 C56 C57 0.5(3) . . . . ?
C55 C56 C57 C58 -0.3(3) . . . . ?
C56 C57 C58 C59 -0.5(3) . . . . ?
C57 C58 C59 C60 1.2(3) . . . . ?
C56 C55 C60 C59 0.2(3) . . . . ?
C58 C59 C60 C55 -1.1(3) . . . . ?
C66 C61 C62 C63 -0.3(3) . . . . ?
C61 C62 C63 C64 -0.6(3) . . . . ?
C62 C63 C64 C65 1.0(3) . . . . ?
C63 C64 C65 C66 -0.5(3) . . . . ?
C62 C61 C66 C65 0.8(3) . . . . ?
C64 C65 C66 C61 -0.4(3) . . . . ?
C69 C67 C68 C69 -2.7(9) 3_566 . . . ?
C67 C68 C69 C67 2.6(8) . . . 3_566 ?

_refine_diff_density_max         0.477
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.063


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_230707_CSnCSnBr2_autored_a
_database_code_depnum_ccdc_archive 'CCDC 2305276'
loop_
_audit_author_name
_audit_author_address
'Koh sugamata'
;Rikkyo University
Japan
;
_audit_update_record             
;
2023-11-02 deposited with the CCDC.	2024-03-25 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            'C69 H67 Br2 Si4 Sn2'
_chemical_formula_weight         1405.78

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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.5967(5)
_cell_length_b                   23.3500(8)
_cell_length_c                   18.0604(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.819(3)
_cell_angle_gamma                90
_cell_volume                     6133.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22026
_cell_measurement_theta_min      2.0560
_cell_measurement_theta_max      29.0670

_exptl_crystal_description       plate
_exptl_crystal_colour            light-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             2828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.236
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_T_min  0.54551
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Bruker Photon II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85723
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.933
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12523
_reflns_number_gt                10007
_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_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0182P)²+24.4616P] 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         12523
_refine_ls_number_parameters     698
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3978(3) 0.5548(2) 0.7502(3) 0.0130(10) Uani 1 1 d . . . . .
Sn1 Sn 0.53515(2) 0.56562(2) 0.82216(2) 0.01424(8) Uani 1 1 d . . . . .
C2 C 0.5880(3) 0.6187(2) 0.7281(3) 0.0133(10) Uani 1 1 d . . . . .
Sn2 Sn 0.44790(2) 0.61756(2) 0.67424(2) 0.01373(8) Uani 1 1 d . . . . .
Br1 Br 0.41750(4) 0.60273(2) 0.53626(3) 0.02287(12) Uani 1 1 d . . . . .
Br2 Br 0.36285(4) 0.71110(2) 0.67612(3) 0.02152(12) Uani 1 1 d . . . . .
Si1 Si 0.30054(9) 0.58393(6) 0.80169(8) 0.0149(3) Uani 1 1 d . . . . .
C3 C 0.3376(4) 0.6483(2) 0.8585(3) 0.0212(11) Uani 1 1 d . . . . .
H1 H 0.354968 0.679039 0.825510 0.032 Uiso 1 1 calc R U . . .
H2 H 0.390446 0.638216 0.893109 0.032 Uiso 1 1 calc R U . . .
H3 H 0.286784 0.661185 0.886481 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2653(4) 0.5330(2) 0.8752(3) 0.0174(11) Uani 1 1 d . . . . .
C5 C 0.3292(4) 0.5174(2) 0.9339(3) 0.0233(12) Uani 1 1 d . . . . .
H4 H 0.391158 0.529805 0.933571 0.028 Uiso 1 1 calc R U . . .
C6 C 0.3035(4) 0.4841(3) 0.9928(3) 0.0330(14) Uani 1 1 d . . . . .
H5 H 0.347953 0.473866 1.032037 0.040 Uiso 1 1 calc R U . . .
C7 C 0.2134(4) 0.4660(3) 0.9941(3) 0.0319(14) Uani 1 1 d . . . . .
H6 H 0.195803 0.443398 1.034328 0.038 Uiso 1 1 calc R U . . .
C8 C 0.1489(4) 0.4809(2) 0.9367(3) 0.0259(12) Uani 1 1 d . . . . .
H7 H 0.086981 0.468530 0.937464 0.031 Uiso 1 1 calc R U . . .
C9 C 0.1747(4) 0.5140(2) 0.8782(3) 0.0204(11) Uani 1 1 d . . . . .
H8 H 0.129860 0.524102 0.839143 0.024 Uiso 1 1 calc R U . . .
C10 C 0.1982(3) 0.6042(2) 0.7366(3) 0.0172(10) Uani 1 1 d . . . . .
C11 C 0.1246(4) 0.6345(2) 0.7627(3) 0.0214(11) Uani 1 1 d . . . . .
H9 H 0.125296 0.642717 0.814243 0.026 Uiso 1 1 calc R U . . .
Si2 Si 0.38561(9) 0.47739(6) 0.71889(8) 0.0155(3) Uani 1 1 d . . . . .
C12 C 0.0507(4) 0.6528(2) 0.7152(3) 0.0261(13) Uani 1 1 d . . . . .
H10 H 0.001824 0.673564 0.734156 0.031 Uiso 1 1 calc R U . . .
C13 C 0.0487(4) 0.6406(2) 0.6398(3) 0.0277(13) Uani 1 1 d . . . . .
H11 H -0.001775 0.653026 0.607052 0.033 Uiso 1 1 calc R U . . .
C14 C 0.1195(4) 0.6105(3) 0.6123(3) 0.0284(13) Uani 1 1 d . . . . .
H12 H 0.117844 0.601979 0.560762 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1937(4) 0.5926(2) 0.6604(3) 0.0203(11) Uani 1 1 d . . . . .
H13 H 0.242354 0.571968 0.640948 0.024 Uiso 1 1 calc R U . . .
C16 C 0.3763(4) 0.4665(2) 0.6156(3) 0.0211(11) Uani 1 1 d . . . . .
H14 H 0.365944 0.425787 0.604412 0.032 Uiso 1 1 calc R U . . .
H15 H 0.433371 0.478941 0.595565 0.032 Uiso 1 1 calc R U . . .
H16 H 0.324677 0.488954 0.592805 0.032 Uiso 1 1 calc R U . . .
C17 C 0.4904(3) 0.4359(2) 0.7587(3) 0.0185(11) Uani 1 1 d . . . . .
C18 C 0.5428(4) 0.4036(2) 0.7125(3) 0.0239(12) Uani 1 1 d . . . . .
H17 H 0.526944 0.403761 0.660387 0.029 Uiso 1 1 calc R U . . .
C19 C 0.6177(4) 0.3712(2) 0.7410(4) 0.0300(14) Uani 1 1 d . . . . .
H18 H 0.652367 0.349796 0.708457 0.036 Uiso 1 1 calc R U . . .
C20 C 0.6415(4) 0.3702(2) 0.8160(4) 0.0317(14) Uani 1 1 d . . . . .
H19 H 0.693484 0.348640 0.834919 0.038 Uiso 1 1 calc R U . . .
C21 C 0.5904(4) 0.4004(2) 0.8651(4) 0.0268(13) Uani 1 1 d . . . . .
H20 H 0.606183 0.398942 0.917132 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5149(4) 0.4329(2) 0.8356(3) 0.0230(12) Uani 1 1 d . . . . .
H21 H 0.479486 0.453405 0.868486 0.028 Uiso 1 1 calc R U . . .
C23 C 0.2815(4) 0.4389(2) 0.7501(3) 0.0202(11) Uani 1 1 d . . . . .
C24 C 0.2873(4) 0.3995(2) 0.8093(3) 0.0220(12) Uani 1 1 d . . . . .
H22 H 0.344639 0.393858 0.837388 0.026 Uiso 1 1 calc R U . . .
C25 C 0.2114(4) 0.3687(2) 0.8274(3) 0.0260(13) Uani 1 1 d . . . . .
H23 H 0.217189 0.342444 0.867703 0.031 Uiso 1 1 calc R U . . .
C26 C 0.1265(4) 0.3759(2) 0.7873(4) 0.0302(14) Uani 1 1 d . . . . .
H24 H 0.074340 0.354963 0.800124 0.036 Uiso 1 1 calc R U . . .
C27 C 0.1195(4) 0.4141(3) 0.7285(4) 0.0304(14) Uani 1 1 d . . . . .
H25 H 0.062143 0.419040 0.700242 0.037 Uiso 1 1 calc R U . . .
C28 C 0.1959(4) 0.4454(2) 0.7104(3) 0.0251(12) Uani 1 1 d . . . . .
H26 H 0.189467 0.471634 0.670176 0.030 Uiso 1 1 calc R U . . .
Si3 Si 0.62665(9) 0.69124(6) 0.76827(8) 0.0146(3) Uani 1 1 d . . . . .
C29 C 0.6076(4) 0.7513(2) 0.7004(3) 0.0212(11) Uani 1 1 d . . . . .
H27 H 0.623184 0.787700 0.725315 0.032 Uiso 1 1 calc R U . . .
H28 H 0.542941 0.751872 0.680755 0.032 Uiso 1 1 calc R U . . .
H29 H 0.646705 0.745796 0.659401 0.032 Uiso 1 1 calc R U . . .
C30 C 0.7516(3) 0.6930(2) 0.8074(3) 0.0157(10) Uani 1 1 d . . . . .
C31 C 0.8019(4) 0.7434(2) 0.8017(3) 0.0201(11) Uani 1 1 d . . . . .
H30 H 0.774825 0.774665 0.774195 0.024 Uiso 1 1 calc R U . . .
C32 C 0.8909(4) 0.7490(2) 0.8354(3) 0.0242(12) Uani 1 1 d . . . . .
H31 H 0.923846 0.783674 0.830631 0.029 Uiso 1 1 calc R U . . .
C33 C 0.9313(4) 0.7038(2) 0.8760(3) 0.0244(12) Uani 1 1 d . . . . .
H32 H 0.991918 0.707453 0.899128 0.029 Uiso 1 1 calc R U . . .
C34 C 0.8827(4) 0.6535(2) 0.8825(3) 0.0223(11) Uani 1 1 d . . . . .
H33 H 0.910177 0.622358 0.910068 0.027 Uiso 1 1 calc R U . . .
C35 C 0.7941(4) 0.6482(2) 0.8490(3) 0.0203(11) Uani 1 1 d . . . . .
H34 H 0.761413 0.613435 0.854324 0.024 Uiso 1 1 calc R U . . .
C36 C 0.5644(3) 0.7085(2) 0.8542(3) 0.0155(10) Uani 1 1 d . . . . .
C37 C 0.5864(4) 0.6806(2) 0.9217(3) 0.0214(11) Uani 1 1 d . . . . .
H35 H 0.630941 0.650867 0.924196 0.026 Uiso 1 1 calc R U . . .
C38 C 0.5446(4) 0.6955(2) 0.9857(3) 0.0280(13) Uani 1 1 d . . . . .
H36 H 0.559364 0.675396 1.030818 0.034 Uiso 1 1 calc R U . . .
C39 C 0.4811(4) 0.7400(3) 0.9828(3) 0.0311(14) Uani 1 1 d . . . . .
H37 H 0.452574 0.750481 1.026219 0.037 Uiso 1 1 calc R U . . .
C40 C 0.4595(4) 0.7687(2) 0.9178(3) 0.0268(13) Uani 1 1 d . . . . .
H38 H 0.416376 0.799226 0.916423 0.032 Uiso 1 1 calc R U . . .
C41 C 0.4999(4) 0.7536(2) 0.8538(3) 0.0236(12) Uani 1 1 d . . . . .
H39 H 0.484065 0.773976 0.808975 0.028 Uiso 1 1 calc R U . . .
Si4 Si 0.67364(9) 0.58423(6) 0.66789(8) 0.0143(3) Uani 1 1 d . . . . .
C42 C 0.6235(4) 0.5242(2) 0.6084(3) 0.0227(12) Uani 1 1 d . . . . .
H40 H 0.670457 0.509002 0.578014 0.034 Uiso 1 1 calc R U . . .
H41 H 0.571385 0.538604 0.575841 0.034 Uiso 1 1 calc R U . . .
H42 H 0.602351 0.493754 0.640132 0.034 Uiso 1 1 calc R U . . .
C43 C 0.7196(3) 0.6395(2) 0.6049(3) 0.0160(10) Uani 1 1 d . . . . .
C44 C 0.6758(4) 0.6464(2) 0.5332(3) 0.0241(12) Uani 1 1 d . . . . .
H43 H 0.626247 0.621704 0.517434 0.029 Uiso 1 1 calc R U . . .
C45 C 0.7021(4) 0.6881(3) 0.4845(3) 0.0335(14) Uani 1 1 d . . . . .
H44 H 0.670687 0.691830 0.436535 0.040 Uiso 1 1 calc R U . . .
C46 C 0.7747(4) 0.7243(3) 0.5066(3) 0.0320(14) Uani 1 1 d . . . . .
H45 H 0.793627 0.752843 0.473702 0.038 Uiso 1 1 calc R U . . .
C47 C 0.8193(4) 0.7185(2) 0.5766(3) 0.0269(13) Uani 1 1 d . . . . .
H46 H 0.868808 0.743399 0.591915 0.032 Uiso 1 1 calc R U . . .
C48 C 0.7924(4) 0.6766(2) 0.6250(3) 0.0213(12) Uani 1 1 d . . . . .
H47 H 0.824324 0.673162 0.672827 0.026 Uiso 1 1 calc R U . . .
C49 C 0.7698(4) 0.5483(2) 0.7268(3) 0.0185(11) Uani 1 1 d . . . . .
C50 C 0.8626(4) 0.5554(2) 0.7141(3) 0.0220(11) Uani 1 1 d . . . . .
H48 H 0.878506 0.580826 0.676202 0.026 Uiso 1 1 calc R U . . .
C51 C 0.9318(4) 0.5258(2) 0.7558(4) 0.0299(14) Uani 1 1 d . . . . .
H49 H 0.994094 0.531508 0.746198 0.036 Uiso 1 1 calc R U . . .
C52 C 0.9110(4) 0.4884(2) 0.8109(4) 0.0307(14) Uani 1 1 d . . . . .
H50 H 0.958804 0.469272 0.840083 0.037 Uiso 1 1 calc R U . . .
C53 C 0.8195(4) 0.4789(2) 0.8234(3) 0.0255(12) Uani 1 1 d . . . . .
H51 H 0.804213 0.452685 0.860650 0.031 Uiso 1 1 calc R U . . .
C54 C 0.7510(4) 0.5080(2) 0.7812(3) 0.0197(11) Uani 1 1 d . . . . .
H52 H 0.688691 0.500313 0.789241 0.024 Uiso 1 1 calc R U . . .
C55 C 0.8322(4) 0.3665(3) 0.9891(3) 0.0310(14) Uani 1 1 d . . . . .
H53 H 0.795284 0.390981 1.016243 0.037 Uiso 1 1 calc R U . . .
C56 C 0.9207(4) 0.3820(3) 0.9773(3) 0.0309(14) Uani 1 1 d . . . . .
H54 H 0.944514 0.417478 0.996159 0.037 Uiso 1 1 calc R U . . .
C57 C 0.9755(4) 0.3467(3) 0.9383(4) 0.0341(14) Uani 1 1 d . . . . .
H55 H 1.037083 0.357378 0.931412 0.041 Uiso 1 1 calc R U . . .
C58 C 0.9399(4) 0.2958(3) 0.9094(4) 0.0354(15) Uani 1 1 d . . . . .
H56 H 0.976602 0.271770 0.881360 0.042 Uiso 1 1 calc R U . . .
C59 C 0.8517(4) 0.2797(3) 0.9209(4) 0.0349(15) Uani 1 1 d . . . . .
H57 H 0.828050 0.244395 0.901403 0.042 Uiso 1 1 calc R U . . .
C60 C 0.7971(4) 0.3147(3) 0.9609(4) 0.0322(14) Uani 1 1 d . . . . .
H58 H 0.736167 0.303508 0.969077 0.039 Uiso 1 1 calc R U . . .
C61 C 0.7950(5) 0.3778(3) 0.5937(4) 0.0375(15) Uani 1 1 d . . . . .
H59 H 0.773000 0.406341 0.559176 0.045 Uiso 1 1 calc R U . . .
C62 C 0.8296(5) 0.3929(3) 0.6648(4) 0.0405(16) Uani 1 1 d . . . . .
H60 H 0.832419 0.432144 0.678623 0.049 Uiso 1 1 calc R U . . .
C63 C 0.8599(4) 0.3518(3) 0.7154(4) 0.0384(16) Uani 1 1 d . . . . .
H61 H 0.883204 0.362672 0.764052 0.046 Uiso 1 1 calc R U . . .
C64 C 0.8566(5) 0.2957(3) 0.6958(4) 0.0457(18) Uani 1 1 d . . . . .
H62 H 0.876406 0.267273 0.731253 0.055 Uiso 1 1 calc R U . . .
C65 C 0.8244(5) 0.2794(3) 0.6246(4) 0.0480(19) Uani 1 1 d . . . . .
H63 H 0.824052 0.240207 0.610648 0.058 Uiso 1 1 calc R U . . .
C66 C 0.7929(5) 0.3208(3) 0.5737(4) 0.0417(16) Uani 1 1 d . . . . .
H64 H 0.769743 0.309932 0.525007 0.050 Uiso 1 1 calc R U . . .
C67 C 0.9839(11) 0.4630(7) 0.5526(8) 0.125(4) Uani 1 1 d . U . . .
H65 H 0.969465 0.437256 0.590687 0.150 Uiso 1 1 calc R U . . .
C68 C 0.9281(11) 0.5053(7) 0.5350(8) 0.118(4) Uani 1 1 d . U . . .
H66 H 0.876197 0.506880 0.563341 0.142 Uiso 1 1 calc R U . . .
C69 C 0.9303(11) 0.5463(7) 0.4850(9) 0.131(4) Uani 1 1 d . U . . .
H67 H 0.886187 0.575864 0.475055 0.157 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si1 1.888(5) . ?
C1 Si2 1.898(5) . ?
C1 Sn2 2.176(5) . ?
C1 Sn1 2.309(5) . ?
Sn1 C2 2.289(5) . ?
Sn1 Sn2 3.1077(5) . ?
C2 Si4 1.904(5) . ?
C2 Si3 1.909(5) . ?
C2 Sn2 2.189(5) . ?
Sn2 Br2 2.5139(6) . ?
Sn2 Br1 2.5181(6) . ?
Si1 C3 1.873(5) . ?
Si1 C10 1.882(5) . ?
Si1 C4 1.887(5) . ?
C4 C5 1.398(7) . ?
C4 C9 1.400(7) . ?
C5 C6 1.394(8) . ?
C6 C7 1.385(8) . ?
C7 C8 1.385(8) . ?
C8 C9 1.388(7) . ?
C10 C15 1.399(7) . ?
C10 C11 1.400(7) . ?
C11 C12 1.388(8) . ?
Si2 C16 1.877(5) . ?
Si2 C23 1.892(5) . ?
Si2 C17 1.900(5) . ?
C12 C13 1.390(8) . ?
C13 C14 1.376(8) . ?
C14 C15 1.394(8) . ?
C17 C18 1.400(7) . ?
C17 C22 1.406(8) . ?
C18 C19 1.392(8) . ?
C19 C20 1.370(9) . ?
C20 C21 1.396(9) . ?
C21 C22 1.405(8) . ?
C23 C28 1.395(8) . ?
C23 C24 1.409(7) . ?
C24 C25 1.383(7) . ?
C25 C26 1.391(8) . ?
C26 C27 1.384(9) . ?
C27 C28 1.394(8) . ?
Si3 C29 1.868(5) . ?
Si3 C30 1.901(5) . ?
Si3 C36 1.906(5) . ?
C30 C31 1.396(7) . ?
C30 C35 1.401(7) . ?
C31 C32 1.394(7) . ?
C32 C33 1.387(8) . ?
C33 C34 1.383(8) . ?
C34 C35 1.387(7) . ?
C36 C37 1.395(7) . ?
C36 C41 1.413(7) . ?
C37 C38 1.395(8) . ?
C38 C39 1.391(8) . ?
C39 C40 1.365(9) . ?
C40 C41 1.388(8) . ?
Si4 C42 1.877(5) . ?
Si4 C43 1.881(5) . ?
Si4 C49 1.885(5) . ?
C43 C48 1.395(7) . ?
C43 C44 1.405(7) . ?
C44 C45 1.386(8) . ?
C45 C46 1.388(9) . ?
C46 C47 1.379(9) . ?
C47 C48 1.390(7) . ?
C49 C50 1.402(7) . ?
C49 C54 1.404(7) . ?
C50 C51 1.392(8) . ?
C51 C52 1.375(8) . ?
C52 C53 1.391(8) . ?
C53 C54 1.384(8) . ?
C55 C56 1.376(8) . ?
C55 C60 1.392(8) . ?
C56 C57 1.381(8) . ?
C57 C58 1.384(8) . ?
C58 C59 1.373(9) . ?
C59 C60 1.388(9) . ?
C61 C66 1.378(9) . ?
C61 C62 1.385(9) . ?
C62 C63 1.372(9) . ?
C63 C64 1.358(9) . ?
C64 C65 1.385(10) . ?
C65 C66 1.385(10) . ?
C67 C68 1.304(18) . ?
C67 C69 1.490(19) 3_766 ?
C68 C69 1.318(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si1 C1 Si2 115.7(2) . . ?
Si1 C1 Sn2 112.0(2) . . ?
Si2 C1 Sn2 118.8(2) . . ?
Si1 C1 Sn1 109.7(2) . . ?
Si2 C1 Sn1 109.1(2) . . ?
Sn2 C1 Sn1 87.67(16) . . ?
C2 Sn1 C1 88.42(16) . . ?
C2 Sn1 Sn2 44.74(12) . . ?
C1 Sn1 Sn2 44.40(11) . . ?
Si4 C2 Si3 113.9(2) . . ?
Si4 C2 Sn2 112.0(2) . . ?
Si3 C2 Sn2 114.5(2) . . ?
Si4 C2 Sn1 118.2(2) . . ?
Si3 C2 Sn1 107.8(2) . . ?
Sn2 C2 Sn1 87.87(17) . . ?
C1 Sn2 C2 94.51(17) . . ?
C1 Sn2 Br2 112.61(12) . . ?
C2 Sn2 Br2 115.27(12) . . ?
C1 Sn2 Br1 119.40(13) . . ?
C2 Sn2 Br1 121.45(13) . . ?
Br2 Sn2 Br1 94.98(2) . . ?
C1 Sn2 Sn1 47.93(13) . . ?
C2 Sn2 Sn1 47.39(12) . . ?
Br2 Sn2 Sn1 119.642(19) . . ?
Br1 Sn2 Sn1 145.329(19) . . ?
C3 Si1 C10 108.5(2) . . ?
C3 Si1 C4 101.8(2) . . ?
C10 Si1 C4 110.4(2) . . ?
C3 Si1 C1 111.3(2) . . ?
C10 Si1 C1 112.0(2) . . ?
C4 Si1 C1 112.3(2) . . ?
C5 C4 C9 117.5(5) . . ?
C5 C4 Si1 119.5(4) . . ?
C9 C4 Si1 122.6(4) . . ?
C6 C5 C4 121.2(5) . . ?
C7 C6 C5 120.0(6) . . ?
C6 C7 C8 119.8(5) . . ?
C7 C8 C9 120.0(5) . . ?
C8 C9 C4 121.5(5) . . ?
C15 C10 C11 117.0(5) . . ?
C15 C10 Si1 122.3(4) . . ?
C11 C10 Si1 120.6(4) . . ?
C12 C11 C10 121.8(5) . . ?
C16 Si2 C23 103.8(2) . . ?
C16 Si2 C1 115.0(2) . . ?
C23 Si2 C1 114.9(2) . . ?
C16 Si2 C17 107.2(2) . . ?
C23 Si2 C17 106.7(2) . . ?
C1 Si2 C17 108.7(2) . . ?
C11 C12 C13 119.6(5) . . ?
C14 C13 C12 120.2(5) . . ?
C13 C14 C15 119.7(6) . . ?
C14 C15 C10 121.7(5) . . ?
C18 C17 C22 117.0(5) . . ?
C18 C17 Si2 120.8(4) . . ?
C22 C17 Si2 122.0(4) . . ?
C19 C18 C17 121.6(6) . . ?
C20 C19 C18 120.1(6) . . ?
C19 C20 C21 120.9(5) . . ?
C20 C21 C22 118.4(6) . . ?
C21 C22 C17 121.9(5) . . ?
C28 C23 C24 117.0(5) . . ?
C28 C23 Si2 120.2(4) . . ?
C24 C23 Si2 122.5(4) . . ?
C25 C24 C23 121.3(5) . . ?
C24 C25 C26 120.7(5) . . ?
C27 C26 C25 118.9(5) . . ?
C26 C27 C28 120.5(6) . . ?
C27 C28 C23 121.5(6) . . ?
C29 Si3 C30 108.3(2) . . ?
C29 Si3 C36 108.7(2) . . ?
C30 Si3 C36 101.6(2) . . ?
C29 Si3 C2 113.2(2) . . ?
C30 Si3 C2 113.8(2) . . ?
C36 Si3 C2 110.5(2) . . ?
C31 C30 C35 117.2(5) . . ?
C31 C30 Si3 119.0(4) . . ?
C35 C30 Si3 123.4(4) . . ?
C32 C31 C30 121.5(5) . . ?
C33 C32 C31 120.0(5) . . ?
C34 C33 C32 119.5(5) . . ?
C33 C34 C35 120.3(5) . . ?
C34 C35 C30 121.5(5) . . ?
C37 C36 C41 117.2(5) . . ?
C37 C36 Si3 121.5(4) . . ?
C41 C36 Si3 121.1(4) . . ?
C38 C37 C36 121.5(5) . . ?
C39 C38 C37 119.5(6) . . ?
C40 C39 C38 120.2(5) . . ?
C39 C40 C41 120.6(5) . . ?
C40 C41 C36 121.0(5) . . ?
C42 Si4 C43 107.9(2) . . ?
C42 Si4 C49 103.2(2) . . ?
C43 Si4 C49 111.1(2) . . ?
C42 Si4 C2 113.6(2) . . ?
C43 Si4 C2 109.9(2) . . ?
C49 Si4 C2 111.1(2) . . ?
C48 C43 C44 116.5(5) . . ?
C48 C43 Si4 124.8(4) . . ?
C44 C43 Si4 118.6(4) . . ?
C45 C44 C43 122.4(5) . . ?
C44 C45 C46 119.4(6) . . ?
C47 C46 C45 119.6(5) . . ?
C46 C47 C48 120.5(6) . . ?
C47 C48 C43 121.5(5) . . ?
C50 C49 C54 116.2(5) . . ?
C50 C49 Si4 122.6(4) . . ?
C54 C49 Si4 120.9(4) . . ?
C51 C50 C49 121.3(5) . . ?
C52 C51 C50 120.8(5) . . ?
C51 C52 C53 119.4(5) . . ?
C54 C53 C52 119.4(5) . . ?
C53 C54 C49 122.7(5) . . ?
C56 C55 C60 119.6(6) . . ?
C55 C56 C57 120.9(6) . . ?
C56 C57 C58 119.3(6) . . ?
C59 C58 C57 120.4(6) . . ?
C58 C59 C60 120.3(6) . . ?
C59 C60 C55 119.4(6) . . ?
C66 C61 C62 119.1(7) . . ?
C63 C62 C61 120.8(6) . . ?
C64 C63 C62 119.9(7) . . ?
C63 C64 C65 120.5(7) . . ?
C64 C65 C66 119.5(6) . . ?
C61 C66 C65 120.1(7) . . ?
C68 C67 C69 122.1(15) . 3_766 ?
C67 C68 C69 131.9(17) . . ?
C68 C69 C67 106.0(15) . 3_766 ?

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
Si2 C1 Si1 C3 159.3(3) . . . . ?
Sn2 C1 Si1 C3 -60.3(3) . . . . ?
Sn1 C1 Si1 C3 35.3(3) . . . . ?
Si2 C1 Si1 C10 -79.0(3) . . . . ?
Sn2 C1 Si1 C10 61.4(3) . . . . ?
Sn1 C1 Si1 C10 157.0(2) . . . . ?
Si2 C1 Si1 C4 45.9(3) . . . . ?
Sn2 C1 Si1 C4 -173.7(2) . . . . ?
Sn1 C1 Si1 C4 -78.1(3) . . . . ?
C3 Si1 C4 C5 -58.0(5) . . . . ?
C10 Si1 C4 C5 -173.1(4) . . . . ?
C1 Si1 C4 C5 61.1(5) . . . . ?
C3 Si1 C4 C9 115.4(4) . . . . ?
C10 Si1 C4 C9 0.3(5) . . . . ?
C1 Si1 C4 C9 -125.5(4) . . . . ?
C9 C4 C5 C6 0.3(8) . . . . ?
Si1 C4 C5 C6 174.1(4) . . . . ?
C4 C5 C6 C7 -0.3(9) . . . . ?
C5 C6 C7 C8 0.2(9) . . . . ?
C6 C7 C8 C9 -0.1(9) . . . . ?
C7 C8 C9 C4 0.1(8) . . . . ?
C5 C4 C9 C8 -0.3(8) . . . . ?
Si1 C4 C9 C8 -173.8(4) . . . . ?
C3 Si1 C10 C15 129.7(4) . . . . ?
C4 Si1 C10 C15 -119.6(4) . . . . ?
C1 Si1 C10 C15 6.4(5) . . . . ?
C3 Si1 C10 C11 -47.0(5) . . . . ?
C4 Si1 C10 C11 63.7(5) . . . . ?
C1 Si1 C10 C11 -170.3(4) . . . . ?
C15 C10 C11 C12 -0.6(8) . . . . ?
Si1 C10 C11 C12 176.3(4) . . . . ?
Si1 C1 Si2 C16 116.2(3) . . . . ?
Sn2 C1 Si2 C16 -21.4(3) . . . . ?
Sn1 C1 Si2 C16 -119.6(2) . . . . ?
Si1 C1 Si2 C23 -4.3(4) . . . . ?
Sn2 C1 Si2 C23 -141.9(3) . . . . ?
Sn1 C1 Si2 C23 119.9(2) . . . . ?
Si1 C1 Si2 C17 -123.7(3) . . . . ?
Sn2 C1 Si2 C17 98.7(3) . . . . ?
Sn1 C1 Si2 C17 0.6(3) . . . . ?
C10 C11 C12 C13 0.5(8) . . . . ?
C11 C12 C13 C14 0.0(8) . . . . ?
C12 C13 C14 C15 -0.4(9) . . . . ?
C13 C14 C15 C10 0.2(8) . . . . ?
C11 C10 C15 C14 0.2(8) . . . . ?
Si1 C10 C15 C14 -176.6(4) . . . . ?
C16 Si2 C17 C18 -1.7(5) . . . . ?
C23 Si2 C17 C18 109.0(4) . . . . ?
C1 Si2 C17 C18 -126.6(4) . . . . ?
C16 Si2 C17 C22 -177.1(4) . . . . ?
C23 Si2 C17 C22 -66.4(5) . . . . ?
C1 Si2 C17 C22 58.0(5) . . . . ?
C22 C17 C18 C19 -1.9(7) . . . . ?
Si2 C17 C18 C19 -177.5(4) . . . . ?
C17 C18 C19 C20 0.3(8) . . . . ?
C18 C19 C20 C21 1.4(9) . . . . ?
C19 C20 C21 C22 -1.3(8) . . . . ?
C20 C21 C22 C17 -0.3(8) . . . . ?
C18 C17 C22 C21 1.9(7) . . . . ?
Si2 C17 C22 C21 177.5(4) . . . . ?
C16 Si2 C23 C28 -44.0(5) . . . . ?
C1 Si2 C23 C28 82.4(5) . . . . ?
C17 Si2 C23 C28 -157.1(4) . . . . ?
C16 Si2 C23 C24 130.5(4) . . . . ?
C1 Si2 C23 C24 -103.0(4) . . . . ?
C17 Si2 C23 C24 17.5(5) . . . . ?
C28 C23 C24 C25 -0.3(8) . . . . ?
Si2 C23 C24 C25 -175.1(4) . . . . ?
C23 C24 C25 C26 0.1(8) . . . . ?
C24 C25 C26 C27 0.5(8) . . . . ?
C25 C26 C27 C28 -0.8(9) . . . . ?
C26 C27 C28 C23 0.6(9) . . . . ?
C24 C23 C28 C27 0.0(8) . . . . ?
Si2 C23 C28 C27 174.8(4) . . . . ?
C35 C30 C31 C32 0.5(8) . . . . ?
Si3 C30 C31 C32 173.8(4) . . . . ?
C30 C31 C32 C33 -0.2(8) . . . . ?
C31 C32 C33 C34 0.1(8) . . . . ?
C32 C33 C34 C35 -0.2(8) . . . . ?
C33 C34 C35 C30 0.6(8) . . . . ?
C31 C30 C35 C34 -0.7(8) . . . . ?
Si3 C30 C35 C34 -173.7(4) . . . . ?
C41 C36 C37 C38 1.9(8) . . . . ?
Si3 C36 C37 C38 176.3(4) . . . . ?
C36 C37 C38 C39 -1.6(8) . . . . ?
C37 C38 C39 C40 0.3(9) . . . . ?
C38 C39 C40 C41 0.5(9) . . . . ?
C39 C40 C41 C36 -0.1(8) . . . . ?
C37 C36 C41 C40 -1.0(7) . . . . ?
Si3 C36 C41 C40 -175.5(4) . . . . ?
C42 Si4 C43 C48 -151.9(4) . . . . ?
C49 Si4 C43 C48 -39.5(5) . . . . ?
C2 Si4 C43 C48 83.8(5) . . . . ?
C42 Si4 C43 C44 31.2(5) . . . . ?
C49 Si4 C43 C44 143.6(4) . . . . ?
C2 Si4 C43 C44 -93.1(4) . . . . ?
C48 C43 C44 C45 -0.5(8) . . . . ?
Si4 C43 C44 C45 176.6(5) . . . . ?
C43 C44 C45 C46 0.4(9) . . . . ?
C44 C45 C46 C47 -0.3(9) . . . . ?
C45 C46 C47 C48 0.4(9) . . . . ?
C46 C47 C48 C43 -0.5(8) . . . . ?
C44 C43 C48 C47 0.5(7) . . . . ?
Si4 C43 C48 C47 -176.4(4) . . . . ?
C42 Si4 C49 C50 104.6(5) . . . . ?
C43 Si4 C49 C50 -10.8(5) . . . . ?
C2 Si4 C49 C50 -133.4(4) . . . . ?
C42 Si4 C49 C54 -68.4(5) . . . . ?
C43 Si4 C49 C54 176.2(4) . . . . ?
C2 Si4 C49 C54 53.6(5) . . . . ?
C54 C49 C50 C51 -3.0(8) . . . . ?
Si4 C49 C50 C51 -176.3(4) . . . . ?
C49 C50 C51 C52 0.3(9) . . . . ?
C50 C51 C52 C53 1.9(9) . . . . ?
C51 C52 C53 C54 -1.1(9) . . . . ?
C52 C53 C54 C49 -1.8(8) . . . . ?
C50 C49 C54 C53 3.8(8) . . . . ?
Si4 C49 C54 C53 177.2(4) . . . . ?
C60 C55 C56 C57 -0.4(9) . . . . ?
C55 C56 C57 C58 1.5(10) . . . . ?
C56 C57 C58 C59 -1.7(10) . . . . ?
C57 C58 C59 C60 0.8(10) . . . . ?
C58 C59 C60 C55 0.3(10) . . . . ?
C56 C55 C60 C59 -0.4(9) . . . . ?
C66 C61 C62 C63 -1.2(11) . . . . ?
C61 C62 C63 C64 0.4(11) . . . . ?
C62 C63 C64 C65 1.3(11) . . . . ?
C63 C64 C65 C66 -2.0(11) . . . . ?
C62 C61 C66 C65 0.5(11) . . . . ?
C64 C65 C66 C61 1.1(11) . . . . ?
C69 C67 C68 C69 1(3) 3_766 . . . ?
C67 C68 C69 C67 -1(3) . . . 3_766 ?

_refine_diff_density_max         1.129
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.149


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_221216_Sn_H2O_autored
_database_code_depnum_ccdc_archive 'CCDC 2288707'
loop_
_audit_author_name
_audit_author_address
'Koh sugamata'
;Rikkyo University
Japan
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_221216_Sn_H2O_autored 
;
PROBLEM: D-H Bond Without Acceptor  O2       --H2       .     Please Check
RESPONSE: There are no suitable acceptors aroud the H atoms.
;
# Added during the CSD deposition process: Tuesday 15 August 2023 05:08 AM
# end Validation Reply Form


_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            'C54 H56 O2 Si4 Sn'
_chemical_formula_weight         968.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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      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                   11.2316(3)
_cell_length_b                   12.9893(4)
_cell_length_c                   17.5630(5)
_cell_angle_alpha                70.964(3)
_cell_angle_beta                 75.647(3)
_cell_angle_gamma                84.203(3)
_cell_volume                     2345.99(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    25892
_cell_measurement_theta_min      1.8190
_cell_measurement_theta_max      29.9920

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             1004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.688
_shelx_estimated_absorpt_T_min   0.934
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_T_min  0.78697
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Bruker Photon II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            109635
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_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         1.659
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10754
_reflns_number_gt                9878
_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_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    
"Olex2 1.3-ac4 (Dolomanov et al., 2009)''Yadokari-XG (Wakita, Nemoto et al., 2009)"
_computing_publication_material  
"Olex2 1.3-ac4 (Dolomanov et al., 2009)''Yadokari-XG (Wakita, Nemoto et al., 2009)"
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0223P)²+2.2226P] 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         10754
_refine_ls_number_parameters     556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0614
_refine_ls_wR_factor_gt          0.0597
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_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
Sn1 Sn 0.43193(2) 0.74050(2) 0.23400(2) 0.01263(4) Uani 1 1 d . . . . .
O1 O 0.53017(12) 0.85392(11) 0.14230(8) 0.0213(3) Uani 1 1 d . . . . .
H1 H 0.570721 0.886561 0.161322 0.032 Uiso 1 1 calc R U . . .
O2 O 0.57121(12) 0.63045(10) 0.26027(8) 0.0193(3) Uani 1 1 d . . . . .
H2 H 0.543035 0.567319 0.280895 0.029 Uiso 1 1 calc R U . . .
C1 C 0.30362(16) 0.70130(14) 0.17530(10) 0.0130(3) Uani 1 1 d . . . . .
H3 H 0.231209 0.670608 0.221132 0.016 Uiso 1 1 calc R U . . .
C2 C 0.35149(15) 0.78168(13) 0.34531(10) 0.0124(3) Uani 1 1 d . . . . .
H4 H 0.286241 0.837691 0.330134 0.015 Uiso 1 1 calc R U . . .
Si1 Si 0.36593(4) 0.58656(4) 0.13140(3) 0.01409(10) Uani 1 1 d . . . . .
C3 C 0.52440(17) 0.61825(16) 0.06587(12) 0.0223(4) Uani 1 1 d . . . . .
H5 H 0.521213 0.682848 0.018026 0.033 Uiso 1 1 calc R U . . .
H6 H 0.558625 0.556208 0.046730 0.033 Uiso 1 1 calc R U . . .
H7 H 0.576538 0.632334 0.098472 0.033 Uiso 1 1 calc R U . . .
C4 C 0.27175(17) 0.55404(15) 0.06692(11) 0.0180(4) Uani 1 1 d . . . . .
C5 C 0.2631(2) 0.62690(17) -0.01025(13) 0.0296(5) Uani 1 1 d . . . . .
H8 H 0.298259 0.696697 -0.027694 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2048(2) 0.60039(19) -0.06227(14) 0.0338(5) Uani 1 1 d . . . . .
H9 H 0.200016 0.652077 -0.114170 0.041 Uiso 1 1 calc R U . . .
C7 C 0.15357(19) 0.49886(19) -0.03878(14) 0.0286(5) Uani 1 1 d . . . . .
H10 H 0.113875 0.480368 -0.074286 0.034 Uiso 1 1 calc R U . . .
C8 C 0.1611(2) 0.42515(19) 0.03690(14) 0.0303(5) Uani 1 1 d . . . . .
H11 H 0.126365 0.355289 0.053694 0.036 Uiso 1 1 calc R U . . .
C9 C 0.21914(19) 0.45229(17) 0.08881(13) 0.0248(4) Uani 1 1 d . . . . .
H12 H 0.223219 0.400207 0.140696 0.030 Uiso 1 1 calc R U . . .
C10 C 0.36769(17) 0.46045(14) 0.22253(11) 0.0164(3) Uani 1 1 d . . . . .
C11 C 0.25676(18) 0.41809(15) 0.27705(12) 0.0199(4) Uani 1 1 d . . . . .
H13 H 0.181469 0.454388 0.267656 0.024 Uiso 1 1 calc R U . . .
C12 C 0.25448(19) 0.32430(16) 0.34445(12) 0.0234(4) Uani 1 1 d . . . . .
H14 H 0.178215 0.296503 0.379844 0.028 Uiso 1 1 calc R U . . .
C13 C 0.3639(2) 0.27139(15) 0.35989(12) 0.0239(4) Uani 1 1 d . . . . .
H15 H 0.362718 0.207379 0.405872 0.029 Uiso 1 1 calc R U . . .
C14 C 0.47460(19) 0.31222(16) 0.30812(13) 0.0235(4) Uani 1 1 d . . . . .
H16 H 0.549653 0.277132 0.319249 0.028 Uiso 1 1 calc R U . . .
C15 C 0.47627(18) 0.40477(15) 0.23961(12) 0.0203(4) Uani 1 1 d . . . . .
H17 H 0.552852 0.430693 0.203655 0.024 Uiso 1 1 calc R U . . .
Si2 Si 0.24442(4) 0.83179(4) 0.10765(3) 0.01336(9) Uani 1 1 d . . . . .
C16 C 0.35678(17) 0.88829(15) 0.00707(11) 0.0199(4) Uani 1 1 d . . . . .
H18 H 0.365967 0.838641 -0.025823 0.030 Uiso 1 1 calc R U . . .
H19 H 0.436540 0.896260 0.017580 0.030 Uiso 1 1 calc R U . . .
H20 H 0.326803 0.959632 -0.023324 0.030 Uiso 1 1 calc R U . . .
C17 C 0.09139(16) 0.80257(14) 0.09410(11) 0.0159(3) Uani 1 1 d . . . . .
C18 C 0.04761(17) 0.86506(16) 0.02483(12) 0.0205(4) Uani 1 1 d . . . . .
H21 H 0.097470 0.920665 -0.016678 0.025 Uiso 1 1 calc R U . . .
C19 C -0.06730(19) 0.84777(17) 0.01520(13) 0.0263(4) Uani 1 1 d . . . . .
H22 H -0.093570 0.889929 -0.033382 0.032 Uiso 1 1 calc R U . . .
C20 C -0.14337(19) 0.76998(18) 0.07556(14) 0.0285(5) Uani 1 1 d . . . . .
H23 H -0.222652 0.759683 0.069495 0.034 Uiso 1 1 calc R U . . .
C21 C -0.1026(2) 0.70681(18) 0.14539(14) 0.0292(5) Uani 1 1 d . . . . .
H24 H -0.154044 0.652822 0.187370 0.035 Uiso 1 1 calc R U . . .
C22 C 0.01377(18) 0.72278(16) 0.15374(12) 0.0232(4) Uani 1 1 d . . . . .
H25 H 0.041084 0.678189 0.201291 0.028 Uiso 1 1 calc R U . . .
Si3 Si 0.26541(4) 0.66283(4) 0.42784(3) 0.01229(9) Uani 1 1 d . . . . .
C23 C 0.35366(17) 0.53180(14) 0.43314(12) 0.0187(4) Uani 1 1 d . . . . .
H26 H 0.310753 0.473260 0.480213 0.028 Uiso 1 1 calc R U . . .
H27 H 0.436063 0.538797 0.440113 0.028 Uiso 1 1 calc R U . . .
H28 H 0.360452 0.514599 0.381863 0.028 Uiso 1 1 calc R U . . .
C24 C 0.11555(16) 0.65411(14) 0.40145(10) 0.0143(3) Uani 1 1 d . . . . .
C25 C 0.03498(17) 0.74375(15) 0.38401(12) 0.0191(4) Uani 1 1 d . . . . .
H29 H 0.058045 0.812682 0.382938 0.023 Uiso 1 1 calc R U . . .
C26 C -0.07813(18) 0.73411(16) 0.36821(12) 0.0229(4) Uani 1 1 d . . . . .
H30 H -0.132352 0.795589 0.358290 0.027 Uiso 1 1 calc R U . . .
C27 C -0.11188(17) 0.63535(16) 0.36690(12) 0.0215(4) Uani 1 1 d . . . . .
H31 H -0.188744 0.628970 0.355541 0.026 Uiso 1 1 calc R U . . .
C28 C -0.03301(17) 0.54585(16) 0.38223(12) 0.0200(4) Uani 1 1 d . . . . .
H32 H -0.054876 0.478227 0.380136 0.024 Uiso 1 1 calc R U . . .
C29 C 0.07818(17) 0.55473(14) 0.40070(11) 0.0168(3) Uani 1 1 d . . . . .
H33 H 0.130064 0.491986 0.413113 0.020 Uiso 1 1 calc R U . . .
C30 C 0.22605(16) 0.67546(14) 0.53562(11) 0.0152(3) Uani 1 1 d . . . . .
C31 C 0.27916(17) 0.60586(16) 0.59852(11) 0.0195(4) Uani 1 1 d . . . . .
H34 H 0.345534 0.558786 0.584816 0.023 Uiso 1 1 calc R U . . .
C32 C 0.23753(18) 0.60367(18) 0.68052(12) 0.0255(4) Uani 1 1 d . . . . .
H35 H 0.274522 0.554770 0.722039 0.031 Uiso 1 1 calc R U . . .
C33 C 0.1422(2) 0.67275(19) 0.70153(12) 0.0285(5) Uani 1 1 d . . . . .
H36 H 0.113175 0.671156 0.757502 0.034 Uiso 1 1 calc R U . . .
C34 C 0.08944(19) 0.74423(17) 0.64050(12) 0.0246(4) Uani 1 1 d . . . . .
H37 H 0.025007 0.792772 0.654512 0.030 Uiso 1 1 calc R U . . .
C35 C 0.13034(17) 0.74521(15) 0.55889(11) 0.0187(4) Uani 1 1 d . . . . .
H38 H 0.092650 0.794255 0.517819 0.022 Uiso 1 1 calc R U . . .
Si4 Si 0.45532(4) 0.85035(4) 0.38199(3) 0.01195(9) Uani 1 1 d . . . . .
C36 C 0.55028(17) 0.74763(15) 0.44506(12) 0.0191(4) Uani 1 1 d . . . . .
H39 H 0.591211 0.697958 0.414458 0.029 Uiso 1 1 calc R U . . .
H40 H 0.497239 0.706067 0.497368 0.029 Uiso 1 1 calc R U . . .
H41 H 0.612270 0.784903 0.456499 0.029 Uiso 1 1 calc R U . . .
C37 C 0.56700(16) 0.94503(14) 0.29553(11) 0.0145(3) Uani 1 1 d . . . . .
C38 C 0.68033(16) 0.90481(15) 0.25935(11) 0.0176(4) Uani 1 1 d . . . . .
H42 H 0.696534 0.828471 0.275413 0.021 Uiso 1 1 calc R U . . .
C39 C 0.76928(17) 0.97398(17) 0.20065(12) 0.0212(4) Uani 1 1 d . . . . .
H43 H 0.844683 0.944864 0.176460 0.025 Uiso 1 1 calc R U . . .
C40 C 0.74729(19) 1.08593(17) 0.17756(12) 0.0257(4) Uani 1 1 d . . . . .
H44 H 0.808881 1.133857 0.139182 0.031 Uiso 1 1 calc R U . . .
C41 C 0.6351(2) 1.12729(16) 0.21083(12) 0.0264(4) Uani 1 1 d . . . . .
H45 H 0.618936 1.203634 0.193924 0.032 Uiso 1 1 calc R U . . .
C42 C 0.54615(18) 1.05783(15) 0.26865(12) 0.0205(4) Uani 1 1 d . . . . .
H46 H 0.469466 1.087459 0.290474 0.025 Uiso 1 1 calc R U . . .
C43 C 0.34993(16) 0.93111(14) 0.44389(11) 0.0146(3) Uani 1 1 d . . . . .
C44 C 0.24996(17) 0.99015(14) 0.41497(12) 0.0179(4) Uani 1 1 d . . . . .
H47 H 0.241222 0.995086 0.361445 0.021 Uiso 1 1 calc R U . . .
C45 C 0.16329(18) 1.04167(15) 0.46276(13) 0.0241(4) Uani 1 1 d . . . . .
H48 H 0.095754 1.080735 0.442149 0.029 Uiso 1 1 calc R U . . .
C46 C 0.17574(19) 1.03584(17) 0.54076(14) 0.0278(5) Uani 1 1 d . . . . .
H49 H 0.116067 1.070129 0.573936 0.033 Uiso 1 1 calc R U . . .
C47 C 0.27486(19) 0.98021(18) 0.57011(13) 0.0266(4) Uani 1 1 d . . . . .
H50 H 0.284011 0.977119 0.623157 0.032 Uiso 1 1 calc R U . . .
C48 C 0.36131(17) 0.92872(16) 0.52204(12) 0.0198(4) Uani 1 1 d . . . . .
H51 H 0.429488 0.891146 0.542663 0.024 Uiso 1 1 calc R U . . .
C49 C 0.09986(17) 0.96062(15) 0.20511(11) 0.0188(4) Uani 1 1 d . . . . .
H52 H 0.039074 0.907253 0.220278 0.023 Uiso 1 1 calc R U . . .
C50 C 0.21496(16) 0.94589(14) 0.15581(11) 0.0149(3) Uani 1 1 d . . . . .
C51 C 0.07197(19) 1.05158(17) 0.23258(12) 0.0247(4) Uani 1 1 d . . . . .
H53 H -0.006946 1.059597 0.265877 0.030 Uiso 1 1 calc R U . . .
C52 C 0.2744(2) 1.11720(16) 0.16334(13) 0.0265(4) Uani 1 1 d . . . . .
H54 H 0.334968 1.170560 0.149010 0.032 Uiso 1 1 calc R U . . .
C53 C 0.1594(2) 1.13002(16) 0.21126(13) 0.0254(4) Uani 1 1 d . . . . .
H55 H 0.140550 1.192362 0.229415 0.031 Uiso 1 1 calc R U . . .
C54 C 0.30179(18) 1.02651(15) 0.13608(12) 0.0221(4) Uani 1 1 d . . . . .
H56 H 0.381253 1.018927 0.103273 0.027 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
Sn1 O1 1.9700(13) . ?
Sn1 O2 2.0444(13) . ?
Sn1 C1 2.1509(17) . ?
Sn1 C2 2.1525(16) . ?
C1 Si2 1.8913(17) . ?
C1 Si1 1.8913(17) . ?
C2 Si4 1.8783(17) . ?
C2 Si3 1.8883(17) . ?
Si1 C3 1.867(2) . ?
Si1 C10 1.8826(19) . ?
Si1 C4 1.8910(19) . ?
C4 C5 1.397(3) . ?
C4 C9 1.399(3) . ?
C5 C6 1.389(3) . ?
C6 C7 1.386(3) . ?
C7 C8 1.378(3) . ?
C8 C9 1.390(3) . ?
C10 C15 1.401(3) . ?
C10 C11 1.405(3) . ?
C11 C12 1.392(3) . ?
C12 C13 1.389(3) . ?
C13 C14 1.383(3) . ?
C14 C15 1.394(3) . ?
Si2 C16 1.8676(19) . ?
Si2 C17 1.8837(18) . ?
Si2 C50 1.8978(18) . ?
C17 C22 1.397(3) . ?
C17 C18 1.397(3) . ?
C18 C19 1.391(3) . ?
C19 C20 1.379(3) . ?
C20 C21 1.390(3) . ?
C21 C22 1.394(3) . ?
Si3 C23 1.8680(18) . ?
Si3 C24 1.8762(18) . ?
Si3 C30 1.8918(18) . ?
C24 C25 1.400(2) . ?
C24 C29 1.402(2) . ?
C25 C26 1.392(3) . ?
C26 C27 1.383(3) . ?
C27 C28 1.384(3) . ?
C28 C29 1.390(3) . ?
C30 C31 1.400(3) . ?
C30 C35 1.404(3) . ?
C31 C32 1.391(3) . ?
C32 C33 1.383(3) . ?
C33 C34 1.385(3) . ?
C34 C35 1.389(3) . ?
Si4 C36 1.8652(18) . ?
Si4 C37 1.8816(18) . ?
Si4 C43 1.8811(18) . ?
C37 C42 1.400(3) . ?
C37 C38 1.406(2) . ?
C38 C39 1.391(3) . ?
C39 C40 1.390(3) . ?
C40 C41 1.386(3) . ?
C41 C42 1.387(3) . ?
C43 C44 1.401(3) . ?
C43 C48 1.400(2) . ?
C44 C45 1.389(3) . ?
C45 C46 1.388(3) . ?
C46 C47 1.381(3) . ?
C47 C48 1.390(3) . ?
C49 C51 1.396(3) . ?
C49 C50 1.400(2) . ?
C50 C54 1.404(3) . ?
C51 C53 1.383(3) . ?
C52 C53 1.384(3) . ?
C52 C54 1.390(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sn1 O2 98.21(6) . . ?
O1 Sn1 C1 102.07(6) . . ?
O2 Sn1 C1 117.57(6) . . ?
O1 Sn1 C2 116.29(6) . . ?
O2 Sn1 C2 106.33(6) . . ?
C1 Sn1 C2 115.45(6) . . ?
Si2 C1 Si1 119.90(9) . . ?
Si2 C1 Sn1 109.07(8) . . ?
Si1 C1 Sn1 110.92(8) . . ?
Si4 C2 Si3 114.62(9) . . ?
Si4 C2 Sn1 115.91(8) . . ?
Si3 C2 Sn1 110.83(8) . . ?
C3 Si1 C10 110.73(9) . . ?
C3 Si1 C4 107.55(9) . . ?
C10 Si1 C4 106.45(8) . . ?
C3 Si1 C1 109.81(8) . . ?
C10 Si1 C1 106.48(8) . . ?
C4 Si1 C1 115.76(8) . . ?
C5 C4 C9 116.30(17) . . ?
C5 C4 Si1 120.98(15) . . ?
C9 C4 Si1 122.32(15) . . ?
C6 C5 C4 122.0(2) . . ?
C7 C6 C5 120.3(2) . . ?
C8 C7 C6 118.96(19) . . ?
C7 C8 C9 120.5(2) . . ?
C8 C9 C4 122.0(2) . . ?
C15 C10 C11 117.00(17) . . ?
C15 C10 Si1 122.93(14) . . ?
C11 C10 Si1 120.07(14) . . ?
C12 C11 C10 121.64(18) . . ?
C13 C12 C11 119.88(19) . . ?
C14 C13 C12 119.77(18) . . ?
C13 C14 C15 120.12(18) . . ?
C14 C15 C10 121.56(18) . . ?
C16 Si2 C17 112.80(8) . . ?
C16 Si2 C1 112.10(8) . . ?
C17 Si2 C1 107.55(8) . . ?
C16 Si2 C50 104.73(8) . . ?
C17 Si2 C50 106.25(8) . . ?
C1 Si2 C50 113.34(7) . . ?
C22 C17 C18 116.89(17) . . ?
C22 C17 Si2 122.43(14) . . ?
C18 C17 Si2 120.59(14) . . ?
C19 C18 C17 121.55(18) . . ?
C20 C19 C18 120.59(19) . . ?
C19 C20 C21 119.18(19) . . ?
C20 C21 C22 119.9(2) . . ?
C21 C22 C17 121.81(19) . . ?
C23 Si3 C24 108.97(8) . . ?
C23 Si3 C2 111.60(8) . . ?
C24 Si3 C2 107.92(8) . . ?
C23 Si3 C30 107.11(8) . . ?
C24 Si3 C30 106.50(8) . . ?
C2 Si3 C30 114.52(7) . . ?
C25 C24 C29 117.02(16) . . ?
C25 C24 Si3 122.53(13) . . ?
C29 C24 Si3 120.43(13) . . ?
C26 C25 C24 121.45(17) . . ?
C27 C26 C25 120.22(18) . . ?
C26 C27 C28 119.59(17) . . ?
C27 C28 C29 120.11(17) . . ?
C28 C29 C24 121.55(17) . . ?
C31 C30 C35 116.74(16) . . ?
C31 C30 Si3 121.64(14) . . ?
C35 C30 Si3 121.09(14) . . ?
C32 C31 C30 121.88(18) . . ?
C33 C32 C31 119.93(18) . . ?
C32 C33 C34 119.62(18) . . ?
C33 C34 C35 120.22(19) . . ?
C34 C35 C30 121.58(18) . . ?
C36 Si4 C37 106.11(8) . . ?
C36 Si4 C2 110.71(8) . . ?
C37 Si4 C2 113.64(7) . . ?
C36 Si4 C43 112.04(8) . . ?
C37 Si4 C43 109.13(8) . . ?
C2 Si4 C43 105.33(8) . . ?
C42 C37 C38 117.14(16) . . ?
C42 C37 Si4 122.32(14) . . ?
C38 C37 Si4 120.37(13) . . ?
C39 C38 C37 121.67(17) . . ?
C40 C39 C38 119.67(18) . . ?
C41 C40 C39 119.68(18) . . ?
C40 C41 C42 120.36(19) . . ?
C41 C42 C37 121.42(18) . . ?
C44 C43 C48 117.35(17) . . ?
C44 C43 Si4 119.95(13) . . ?
C48 C43 Si4 122.53(14) . . ?
C45 C44 C43 121.50(18) . . ?
C46 C45 C44 119.75(19) . . ?
C47 C46 C45 119.99(18) . . ?
C46 C47 C48 120.02(19) . . ?
C47 C48 C43 121.35(18) . . ?
C51 C49 C50 121.81(17) . . ?
C49 C50 C54 116.73(17) . . ?
C49 C50 Si2 121.11(14) . . ?
C54 C50 Si2 121.75(14) . . ?
C53 C51 C49 119.91(18) . . ?
C53 C52 C54 120.25(19) . . ?
C52 C53 C51 119.64(18) . . ?
C52 C54 C50 121.66(18) . . ?

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
Si2 C1 Si1 C3 77.47(12) . . . . ?
Sn1 C1 Si1 C3 -51.09(11) . . . . ?
Si2 C1 Si1 C10 -162.60(10) . . . . ?
Sn1 C1 Si1 C10 68.84(10) . . . . ?
Si2 C1 Si1 C4 -44.52(13) . . . . ?
Sn1 C1 Si1 C4 -173.08(8) . . . . ?
C3 Si1 C4 C5 -54.41(19) . . . . ?
C10 Si1 C4 C5 -173.13(16) . . . . ?
C1 Si1 C4 C5 68.77(18) . . . . ?
C3 Si1 C4 C9 118.16(17) . . . . ?
C10 Si1 C4 C9 -0.56(18) . . . . ?
C1 Si1 C4 C9 -118.65(16) . . . . ?
C9 C4 C5 C6 0.5(3) . . . . ?
Si1 C4 C5 C6 173.49(18) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C7 C8 C9 C4 0.0(3) . . . . ?
C5 C4 C9 C8 -0.2(3) . . . . ?
Si1 C4 C9 C8 -173.12(16) . . . . ?
C3 Si1 C10 C15 4.01(18) . . . . ?
C4 Si1 C10 C15 120.63(15) . . . . ?
C1 Si1 C10 C15 -115.32(15) . . . . ?
C3 Si1 C10 C11 -175.95(14) . . . . ?
C4 Si1 C10 C11 -59.34(16) . . . . ?
C1 Si1 C10 C11 64.72(16) . . . . ?
C15 C10 C11 C12 -0.8(3) . . . . ?
Si1 C10 C11 C12 179.20(14) . . . . ?
C10 C11 C12 C13 1.2(3) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C12 C13 C14 C15 -1.4(3) . . . . ?
C13 C14 C15 C10 1.8(3) . . . . ?
C11 C10 C15 C14 -0.7(3) . . . . ?
Si1 C10 C15 C14 179.31(14) . . . . ?
Si1 C1 Si2 C16 -50.57(12) . . . . ?
Sn1 C1 Si2 C16 78.82(10) . . . . ?
Si1 C1 Si2 C17 73.99(11) . . . . ?
Sn1 C1 Si2 C17 -156.62(8) . . . . ?
Si1 C1 Si2 C50 -168.87(9) . . . . ?
Sn1 C1 Si2 C50 -39.49(11) . . . . ?
C16 Si2 C17 C22 152.93(16) . . . . ?
C1 Si2 C17 C22 28.80(18) . . . . ?
C50 Si2 C17 C22 -92.88(17) . . . . ?
C16 Si2 C17 C18 -30.64(17) . . . . ?
C1 Si2 C17 C18 -154.77(14) . . . . ?
C50 Si2 C17 C18 83.56(16) . . . . ?
C22 C17 C18 C19 -0.8(3) . . . . ?
Si2 C17 C18 C19 -177.38(15) . . . . ?
C17 C18 C19 C20 2.0(3) . . . . ?
C18 C19 C20 C21 -1.7(3) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C21 C22 C17 1.1(3) . . . . ?
C18 C17 C22 C21 -0.8(3) . . . . ?
Si2 C17 C22 C21 175.75(16) . . . . ?
Si4 C2 Si3 C23 -90.40(11) . . . . ?
Sn1 C2 Si3 C23 43.12(11) . . . . ?
Si4 C2 Si3 C24 149.90(9) . . . . ?
Sn1 C2 Si3 C24 -76.59(9) . . . . ?
Si4 C2 Si3 C30 31.50(12) . . . . ?
Sn1 C2 Si3 C30 165.01(8) . . . . ?
C23 Si3 C24 C25 -172.73(15) . . . . ?
C2 Si3 C24 C25 -51.38(17) . . . . ?
C30 Si3 C24 C25 72.04(16) . . . . ?
C23 Si3 C24 C29 9.03(17) . . . . ?
C2 Si3 C24 C29 130.38(14) . . . . ?
C30 Si3 C24 C29 -106.20(15) . . . . ?
C29 C24 C25 C26 1.2(3) . . . . ?
Si3 C24 C25 C26 -177.10(15) . . . . ?
C24 C25 C26 C27 -2.0(3) . . . . ?
C25 C26 C27 C28 0.7(3) . . . . ?
C26 C27 C28 C29 1.5(3) . . . . ?
C27 C28 C29 C24 -2.3(3) . . . . ?
C25 C24 C29 C28 1.0(3) . . . . ?
Si3 C24 C29 C28 179.30(14) . . . . ?
C23 Si3 C30 C31 11.14(17) . . . . ?
C24 Si3 C30 C31 127.63(15) . . . . ?
C2 Si3 C30 C31 -113.17(15) . . . . ?
C23 Si3 C30 C35 -160.21(14) . . . . ?
C24 Si3 C30 C35 -43.72(16) . . . . ?
C2 Si3 C30 C35 75.48(16) . . . . ?
C35 C30 C31 C32 1.5(3) . . . . ?
Si3 C30 C31 C32 -170.18(15) . . . . ?
C30 C31 C32 C33 -1.0(3) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C32 C33 C34 C35 1.2(3) . . . . ?
C33 C34 C35 C30 -0.6(3) . . . . ?
C31 C30 C35 C34 -0.7(3) . . . . ?
Si3 C30 C35 C34 171.01(15) . . . . ?
Si3 C2 Si4 C36 46.90(12) . . . . ?
Sn1 C2 Si4 C36 -84.20(10) . . . . ?
Si3 C2 Si4 C37 166.19(8) . . . . ?
Sn1 C2 Si4 C37 35.09(11) . . . . ?
Si3 C2 Si4 C43 -74.41(10) . . . . ?
Sn1 C2 Si4 C43 154.48(8) . . . . ?
C36 Si4 C37 C42 -139.24(15) . . . . ?
C2 Si4 C37 C42 98.89(16) . . . . ?
C43 Si4 C37 C42 -18.33(17) . . . . ?
C36 Si4 C37 C38 35.95(16) . . . . ?
C2 Si4 C37 C38 -85.93(15) . . . . ?
C43 Si4 C37 C38 156.86(14) . . . . ?
C42 C37 C38 C39 1.4(3) . . . . ?
Si4 C37 C38 C39 -174.08(14) . . . . ?
C37 C38 C39 C40 0.9(3) . . . . ?
C38 C39 C40 C41 -2.5(3) . . . . ?
C39 C40 C41 C42 1.8(3) . . . . ?
C40 C41 C42 C37 0.5(3) . . . . ?
C38 C37 C42 C41 -2.1(3) . . . . ?
Si4 C37 C42 C41 173.25(15) . . . . ?
C36 Si4 C43 C44 -162.83(14) . . . . ?
C37 Si4 C43 C44 79.96(15) . . . . ?
C2 Si4 C43 C44 -42.40(16) . . . . ?
C36 Si4 C43 C48 12.25(18) . . . . ?
C37 Si4 C43 C48 -104.96(15) . . . . ?
C2 Si4 C43 C48 132.69(15) . . . . ?
C48 C43 C44 C45 -1.9(3) . . . . ?
Si4 C43 C44 C45 173.43(14) . . . . ?
C43 C44 C45 C46 0.6(3) . . . . ?
C44 C45 C46 C47 0.9(3) . . . . ?
C45 C46 C47 C48 -0.9(3) . . . . ?
C46 C47 C48 C43 -0.5(3) . . . . ?
C44 C43 C48 C47 1.8(3) . . . . ?
Si4 C43 C48 C47 -173.36(15) . . . . ?
C51 C49 C50 C54 0.8(3) . . . . ?
C51 C49 C50 Si2 -171.99(15) . . . . ?
C16 Si2 C50 C49 146.92(15) . . . . ?
C17 Si2 C50 C49 27.31(16) . . . . ?
C1 Si2 C50 C49 -90.59(15) . . . . ?
C16 Si2 C50 C54 -25.46(17) . . . . ?
C17 Si2 C50 C54 -145.06(15) . . . . ?
C1 Si2 C50 C54 97.03(16) . . . . ?
C50 C49 C51 C53 -0.1(3) . . . . ?
C54 C52 C53 C51 0.6(3) . . . . ?
C49 C51 C53 C52 -0.6(3) . . . . ?
C53 C52 C54 C50 0.1(3) . . . . ?
C49 C50 C54 C52 -0.7(3) . . . . ?
Si2 C50 C54 C52 171.98(16) . . . . ?

_refine_diff_density_max         0.783
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_221202_TA_Sn_1_autored_a
_database_code_depnum_ccdc_archive 'CCDC 2288706'
loop_
_audit_author_name
_audit_author_address
'Koh sugamata'
;Rikkyo University
Japan
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2024-03-25 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            'C54 H52 Si4 Sn'
_chemical_formula_weight         932.00

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'
Sn Sn -0.6537 1.4246 '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                   10.8346(2)
_cell_length_b                   15.7565(3)
_cell_length_c                   26.9143(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.212(2)
_cell_angle_gamma                90
_cell_volume                     4594.65(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    26996
_cell_measurement_theta_min      2.0220
_cell_measurement_theta_max      29.8700

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             1928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.697
_shelx_estimated_absorpt_T_min   0.934
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_T_min  0.83479
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker Photon II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            158382
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.401
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10518
_reflns_number_gt                9527
_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_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    
"Olex2 1.3-ac4 (Dolomanov et al., 2009)''Yadokari-XG (Wakita, Nemoto et al., 2009)"
_computing_publication_material  
"Olex2 1.3-ac4 (Dolomanov et al., 2009)''Yadokari-XG (Wakita, Nemoto et al., 2009)"
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0475P)²+0.8807P] 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         10518
_refine_ls_number_parameters     536
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0733
_refine_ls_wR_factor_gt          0.0710
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
Sn1 Sn 0.74103(2) 0.29036(2) 0.64167(2) 0.01455(4) Uani 1 1 d . . . . .
C1 C 0.80202(15) 0.27228(10) 0.57327(6) 0.0158(3) Uani 1 1 d . . . . .
C2 C 0.67825(14) 0.30439(10) 0.71028(6) 0.0154(3) Uani 1 1 d . . . . .
Si1 Si 0.72400(4) 0.33663(3) 0.52548(2) 0.01499(9) Uani 1 1 d . . . . .
C3 C 0.82877(16) 0.41282(11) 0.49307(6) 0.0229(3) Uani 1 1 d . . . . .
H1 H 0.871686 0.447910 0.517742 0.034 Uiso 1 1 calc R U . . .
H2 H 0.780076 0.449312 0.470970 0.034 Uiso 1 1 calc R U . . .
H3 H 0.889454 0.381176 0.473518 0.034 Uiso 1 1 calc R U . . .
C4 C 0.59850(15) 0.39965(10) 0.55719(6) 0.0174(3) Uani 1 1 d . . . . .
C5 C 0.60919(17) 0.48686(11) 0.56607(7) 0.0260(4) Uani 1 1 d . . . . .
H4 H 0.678906 0.516445 0.553591 0.031 Uiso 1 1 calc R U . . .
C6 C 0.52059(18) 0.53129(12) 0.59263(8) 0.0319(4) Uani 1 1 d . . . . .
H5 H 0.530268 0.590462 0.598176 0.038 Uiso 1 1 calc R U . . .
C7 C 0.41841(17) 0.48954(12) 0.61098(7) 0.0291(4) Uani 1 1 d . . . . .
H6 H 0.358504 0.519702 0.629660 0.035 Uiso 1 1 calc R U . . .
C8 C 0.40352(17) 0.40381(12) 0.60210(7) 0.0302(4) Uani 1 1 d . . . . .
H7 H 0.332514 0.375107 0.614101 0.036 Uiso 1 1 calc R U . . .
C9 C 0.49298(16) 0.35946(11) 0.57548(7) 0.0250(4) Uani 1 1 d . . . . .
H8 H 0.481909 0.300490 0.569632 0.030 Uiso 1 1 calc R U . . .
C10 C 0.65353(14) 0.26477(10) 0.47750(6) 0.0171(3) Uani 1 1 d . . . . .
C11 C 0.59160(16) 0.19112(11) 0.49191(6) 0.0211(3) Uani 1 1 d . . . . .
H9 H 0.586537 0.177503 0.526228 0.025 Uiso 1 1 calc R U . . .
C12 C 0.53724(16) 0.13729(11) 0.45736(7) 0.0240(4) Uani 1 1 d . . . . .
H10 H 0.496084 0.087336 0.468078 0.029 Uiso 1 1 calc R U . . .
C13 C 0.54320(17) 0.15671(12) 0.40696(7) 0.0262(4) Uani 1 1 d . . . . .
H11 H 0.504678 0.120777 0.383184 0.031 Uiso 1 1 calc R U . . .
C14 C 0.60545(18) 0.22851(12) 0.39180(7) 0.0272(4) Uani 1 1 d . . . . .
H12 H 0.611257 0.241393 0.357402 0.033 Uiso 1 1 calc R U . . .
C15 C 0.65964(16) 0.28201(11) 0.42656(6) 0.0212(3) Uani 1 1 d . . . . .
H13 H 0.701766 0.331386 0.415543 0.025 Uiso 1 1 calc R U . . .
Si2 Si 0.91428(4) 0.18576(3) 0.56765(2) 0.01522(9) Uani 1 1 d . . . . .
C16 C 0.85065(17) 0.08750(11) 0.53767(7) 0.0251(4) Uani 1 1 d . . . . .
H14 H 0.776271 0.069364 0.555358 0.038 Uiso 1 1 calc R U . . .
H15 H 0.912600 0.042238 0.539084 0.038 Uiso 1 1 calc R U . . .
H16 H 0.829827 0.099563 0.502920 0.038 Uiso 1 1 calc R U . . .
C17 C 1.05344(15) 0.21989(10) 0.53095(6) 0.0182(3) Uani 1 1 d . . . . .
C18 C 1.11881(16) 0.16217(12) 0.50168(6) 0.0241(4) Uani 1 1 d . . . . .
H17 H 1.091091 0.105075 0.499605 0.029 Uiso 1 1 calc R U . . .
C19 C 1.22327(18) 0.18634(15) 0.47557(7) 0.0340(4) Uani 1 1 d . . . . .
H18 H 1.265719 0.145942 0.455779 0.041 Uiso 1 1 calc R U . . .
C20 C 1.26568(18) 0.26858(15) 0.47822(8) 0.0362(5) Uani 1 1 d . . . . .
H19 H 1.337533 0.285004 0.460528 0.043 Uiso 1 1 calc R U . . .
C21 C 1.20267(18) 0.32713(13) 0.50690(8) 0.0338(4) Uani 1 1 d . . . . .
H20 H 1.231400 0.383997 0.508854 0.041 Uiso 1 1 calc R U . . .
C22 C 1.09749(17) 0.30314(11) 0.53289(7) 0.0250(4) Uani 1 1 d . . . . .
H21 H 1.054941 0.344075 0.552273 0.030 Uiso 1 1 calc R U . . .
C23 C 0.96762(15) 0.15648(10) 0.63231(6) 0.0173(3) Uani 1 1 d . . . . .
C24 C 1.04628(17) 0.21024(10) 0.65875(7) 0.0229(4) Uani 1 1 d . . . . .
H22 H 1.074857 0.260819 0.643398 0.027 Uiso 1 1 calc R U . . .
C25 C 1.08398(18) 0.19170(12) 0.70701(7) 0.0275(4) Uani 1 1 d . . . . .
H23 H 1.137774 0.229253 0.724219 0.033 Uiso 1 1 calc R U . . .
C26 C 1.04287(18) 0.11846(12) 0.72980(7) 0.0283(4) Uani 1 1 d . . . . .
H24 H 1.067822 0.105653 0.762830 0.034 Uiso 1 1 calc R U . . .
C27 C 0.96522(18) 0.06383(12) 0.70433(7) 0.0292(4) Uani 1 1 d . . . . .
H25 H 0.937131 0.013301 0.719882 0.035 Uiso 1 1 calc R U . . .
C28 C 0.92815(16) 0.08262(11) 0.65606(7) 0.0232(4) Uani 1 1 d . . . . .
H26 H 0.875020 0.044500 0.638939 0.028 Uiso 1 1 calc R U . . .
Si3 Si 0.75232(4) 0.39390(3) 0.74279(2) 0.01542(9) Uani 1 1 d . . . . .
C29 C 0.64578(17) 0.48284(12) 0.75853(8) 0.0299(4) Uani 1 1 d . . . . .
H27 H 0.601750 0.501122 0.728516 0.045 Uiso 1 1 calc R U . . .
H28 H 0.693507 0.530502 0.771958 0.045 Uiso 1 1 calc R U . . .
H29 H 0.586124 0.463636 0.783396 0.045 Uiso 1 1 calc R U . . .
C30 C 0.87130(15) 0.43760(10) 0.69822(6) 0.0169(3) Uani 1 1 d . . . . .
C31 C 0.83752(17) 0.49379(11) 0.65986(6) 0.0244(4) Uani 1 1 d . . . . .
H30 H 0.754035 0.511711 0.657193 0.029 Uiso 1 1 calc R U . . .
C32 C 0.9229(2) 0.52363(12) 0.62588(7) 0.0326(4) Uani 1 1 d . . . . .
H31 H 0.897622 0.560861 0.600016 0.039 Uiso 1 1 calc R U . . .
C33 C 1.0454(2) 0.49899(13) 0.62977(7) 0.0354(5) Uani 1 1 d . . . . .
H32 H 1.104227 0.519454 0.606600 0.042 Uiso 1 1 calc R U . . .
C34 C 1.08163(18) 0.44482(12) 0.66724(7) 0.0295(4) Uani 1 1 d . . . . .
H33 H 1.165734 0.428400 0.670078 0.035 Uiso 1 1 calc R U . . .
C35 C 0.99547(15) 0.41409(11) 0.70092(6) 0.0210(3) Uani 1 1 d . . . . .
H34 H 1.021632 0.376247 0.726343 0.025 Uiso 1 1 calc R U . . .
C36 C 0.83117(15) 0.35757(11) 0.80132(6) 0.0211(3) Uani 1 1 d . . . . .
C37 C 0.88189(16) 0.27624(12) 0.80438(7) 0.0244(4) Uani 1 1 d . . . . .
H35 H 0.877668 0.240085 0.776175 0.029 Uiso 1 1 calc R U . . .
C38 C 0.93846(18) 0.24660(15) 0.84753(8) 0.0361(5) Uani 1 1 d . . . . .
H36 H 0.970638 0.190555 0.848752 0.043 Uiso 1 1 calc R U . . .
C39 C 0.9477(2) 0.29893(17) 0.88862(8) 0.0446(6) Uani 1 1 d . . . . .
H37 H 0.986308 0.279121 0.918176 0.054 Uiso 1 1 calc R U . . .
C40 C 0.9006(2) 0.37988(17) 0.88636(7) 0.0458(6) Uani 1 1 d . . . . .
H38 H 0.908225 0.416260 0.914352 0.055 Uiso 1 1 calc R U . . .
C41 C 0.84148(19) 0.40941(13) 0.84335(7) 0.0325(4) Uani 1 1 d . . . . .
H39 H 0.808088 0.465150 0.842702 0.039 Uiso 1 1 calc R U . . .
Si4 Si 0.56866(4) 0.22156(3) 0.72988(2) 0.01456(9) Uani 1 1 d . . . . .
C42 C 0.64127(16) 0.13728(11) 0.76976(6) 0.0217(3) Uani 1 1 d . . . . .
H40 H 0.710009 0.111114 0.751822 0.033 Uiso 1 1 calc R U . . .
H41 H 0.579617 0.093868 0.777673 0.033 Uiso 1 1 calc R U . . .
H42 H 0.672049 0.162878 0.800588 0.033 Uiso 1 1 calc R U . . .
C43 C 0.43422(14) 0.27009(11) 0.76384(6) 0.0175(3) Uani 1 1 d . . . . .
C44 C 0.39114(16) 0.35101(11) 0.75121(7) 0.0231(3) Uani 1 1 d . . . . .
H43 H 0.431095 0.381897 0.725574 0.028 Uiso 1 1 calc R U . . .
C45 C 0.29111(16) 0.38699(12) 0.77545(8) 0.0294(4) Uani 1 1 d . . . . .
H44 H 0.263883 0.442207 0.766422 0.035 Uiso 1 1 calc R U . . .
C46 C 0.23073(17) 0.34307(13) 0.81265(7) 0.0299(4) Uani 1 1 d . . . . .
H45 H 0.162367 0.367966 0.829168 0.036 Uiso 1 1 calc R U . . .
C47 C 0.27060(17) 0.26268(14) 0.82562(7) 0.0294(4) Uani 1 1 d . . . . .
H46 H 0.229255 0.231947 0.850959 0.035 Uiso 1 1 calc R U . . .
C48 C 0.37129(16) 0.22684(12) 0.80153(6) 0.0226(3) Uani 1 1 d . . . . .
H47 H 0.398066 0.171658 0.810857 0.027 Uiso 1 1 calc R U . . .
C49 C 0.50552(15) 0.16576(10) 0.67316(6) 0.0181(3) Uani 1 1 d . . . . .
C50 C 0.39060(17) 0.18594(12) 0.65304(7) 0.0245(4) Uani 1 1 d . . . . .
H48 H 0.342544 0.229150 0.668183 0.029 Uiso 1 1 calc R U . . .
C51 C 0.34427(18) 0.14429(13) 0.61119(7) 0.0304(4) Uani 1 1 d . . . . .
H49 H 0.265585 0.159218 0.598183 0.036 Uiso 1 1 calc R U . . .
C52 C 0.41299(18) 0.08129(12) 0.58868(7) 0.0290(4) Uani 1 1 d . . . . .
H50 H 0.381647 0.052581 0.560277 0.035 Uiso 1 1 calc R U . . .
C53 C 0.52781(17) 0.06027(12) 0.60781(7) 0.0276(4) Uani 1 1 d . . . . .
H51 H 0.575630 0.017334 0.592276 0.033 Uiso 1 1 calc R U . . .
C54 C 0.57350(16) 0.10175(11) 0.64967(7) 0.0231(4) Uani 1 1 d . . . . .
H52 H 0.652154 0.086388 0.662534 0.028 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
Sn1 C1 1.9787(15) . ?
Sn1 C2 1.9827(16) . ?
C1 Si2 1.8336(16) . ?
C1 Si1 1.8410(16) . ?
C2 Si3 1.8423(16) . ?
C2 Si4 1.8428(16) . ?
Si1 C3 1.8703(17) . ?
Si1 C10 1.8776(17) . ?
Si1 C4 1.8900(17) . ?
C4 C9 1.398(2) . ?
C4 C5 1.400(2) . ?
C5 C6 1.388(3) . ?
C6 C7 1.381(3) . ?
C7 C8 1.381(3) . ?
C8 C9 1.395(2) . ?
C10 C11 1.396(2) . ?
C10 C15 1.399(2) . ?
C11 C12 1.388(2) . ?
C12 C13 1.392(2) . ?
C13 C14 1.380(3) . ?
C14 C15 1.388(3) . ?
Si2 C16 1.8759(17) . ?
Si2 C17 1.8839(18) . ?
Si2 C23 1.8890(16) . ?
C17 C22 1.397(2) . ?
C17 C18 1.398(2) . ?
C18 C19 1.388(3) . ?
C19 C20 1.377(3) . ?
C20 C21 1.385(3) . ?
C21 C22 1.392(3) . ?
C23 C24 1.395(2) . ?
C23 C28 1.396(2) . ?
C24 C25 1.391(2) . ?
C25 C26 1.381(3) . ?
C26 C27 1.384(3) . ?
C27 C28 1.390(2) . ?
Si3 C29 1.8653(18) . ?
Si3 C36 1.8786(17) . ?
Si3 C30 1.8938(17) . ?
C30 C35 1.397(2) . ?
C30 C31 1.408(2) . ?
C31 C32 1.385(3) . ?
C32 C33 1.386(3) . ?
C33 C34 1.377(3) . ?
C34 C35 1.391(2) . ?
C36 C37 1.397(3) . ?
C36 C41 1.399(2) . ?
C37 C38 1.392(3) . ?
C38 C39 1.383(3) . ?
C39 C40 1.375(4) . ?
C40 C41 1.400(3) . ?
Si4 C42 1.8784(17) . ?
Si4 C43 1.8847(17) . ?
Si4 C49 1.8878(17) . ?
C43 C44 1.399(2) . ?
C43 C48 1.401(2) . ?
C44 C45 1.388(2) . ?
C45 C46 1.384(3) . ?
C46 C47 1.383(3) . ?
C47 C48 1.391(3) . ?
C49 C50 1.393(2) . ?
C49 C54 1.401(2) . ?
C50 C51 1.395(2) . ?
C51 C52 1.382(3) . ?
C52 C53 1.385(3) . ?
C53 C54 1.392(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 Sn1 C2 178.06(6) . . ?
Si2 C1 Si1 130.90(9) . . ?
Si2 C1 Sn1 114.07(8) . . ?
Si1 C1 Sn1 114.62(8) . . ?
Si3 C2 Si4 133.33(9) . . ?
Si3 C2 Sn1 112.17(8) . . ?
Si4 C2 Sn1 114.29(8) . . ?
C1 Si1 C3 113.67(8) . . ?
C1 Si1 C10 109.45(7) . . ?
C3 Si1 C10 108.20(8) . . ?
C1 Si1 C4 107.64(7) . . ?
C3 Si1 C4 108.20(8) . . ?
C10 Si1 C4 109.63(7) . . ?
C9 C4 C5 116.86(15) . . ?
C9 C4 Si1 120.78(12) . . ?
C5 C4 Si1 122.26(13) . . ?
C6 C5 C4 121.74(17) . . ?
C7 C6 C5 120.05(18) . . ?
C8 C7 C6 119.84(17) . . ?
C7 C8 C9 119.85(18) . . ?
C8 C9 C4 121.64(17) . . ?
C11 C10 C15 117.26(15) . . ?
C11 C10 Si1 120.32(12) . . ?
C15 C10 Si1 122.42(13) . . ?
C12 C11 C10 121.66(16) . . ?
C11 C12 C13 119.82(17) . . ?
C14 C13 C12 119.54(16) . . ?
C13 C14 C15 120.30(17) . . ?
C14 C15 C10 121.40(17) . . ?
C1 Si2 C16 113.97(8) . . ?
C1 Si2 C17 111.31(7) . . ?
C16 Si2 C17 107.68(8) . . ?
C1 Si2 C23 107.83(7) . . ?
C16 Si2 C23 107.78(8) . . ?
C17 Si2 C23 108.06(7) . . ?
C22 C17 C18 117.28(16) . . ?
C22 C17 Si2 121.50(13) . . ?
C18 C17 Si2 121.20(13) . . ?
C19 C18 C17 121.52(18) . . ?
C20 C19 C18 120.33(18) . . ?
C19 C20 C21 119.39(18) . . ?
C20 C21 C22 120.38(19) . . ?
C21 C22 C17 121.11(18) . . ?
C24 C23 C28 117.42(15) . . ?
C24 C23 Si2 120.39(12) . . ?
C28 C23 Si2 122.16(13) . . ?
C25 C24 C23 121.70(16) . . ?
C26 C25 C24 119.73(18) . . ?
C25 C26 C27 119.75(16) . . ?
C26 C27 C28 120.23(17) . . ?
C27 C28 C23 121.17(17) . . ?
C2 Si3 C29 114.47(8) . . ?
C2 Si3 C36 111.16(7) . . ?
C29 Si3 C36 108.56(9) . . ?
C2 Si3 C30 105.89(7) . . ?
C29 Si3 C30 107.09(8) . . ?
C36 Si3 C30 109.48(7) . . ?
C35 C30 C31 116.92(15) . . ?
C35 C30 Si3 121.88(12) . . ?
C31 C30 Si3 121.17(13) . . ?
C32 C31 C30 121.67(17) . . ?
C33 C32 C31 119.78(18) . . ?
C34 C33 C32 119.95(18) . . ?
C33 C34 C35 120.17(18) . . ?
C34 C35 C30 121.49(17) . . ?
C37 C36 C41 117.24(17) . . ?
C37 C36 Si3 120.44(13) . . ?
C41 C36 Si3 122.32(15) . . ?
C38 C37 C36 121.93(19) . . ?
C39 C38 C37 119.9(2) . . ?
C40 C39 C38 119.46(19) . . ?
C39 C40 C41 120.9(2) . . ?
C36 C41 C40 120.6(2) . . ?
C2 Si4 C42 113.29(8) . . ?
C2 Si4 C43 110.58(7) . . ?
C42 Si4 C43 109.42(8) . . ?
C2 Si4 C49 109.29(7) . . ?
C42 Si4 C49 106.41(7) . . ?
C43 Si4 C49 107.63(7) . . ?
C44 C43 C48 117.16(15) . . ?
C44 C43 Si4 120.63(12) . . ?
C48 C43 Si4 122.19(13) . . ?
C45 C44 C43 121.21(17) . . ?
C46 C45 C44 120.53(18) . . ?
C47 C46 C45 119.52(17) . . ?
C46 C47 C48 119.94(17) . . ?
C47 C48 C43 121.64(17) . . ?
C50 C49 C54 117.36(15) . . ?
C50 C49 Si4 121.93(13) . . ?
C54 C49 Si4 120.71(13) . . ?
C49 C50 C51 121.66(17) . . ?
C52 C51 C50 119.92(17) . . ?
C51 C52 C53 119.58(16) . . ?
C52 C53 C54 120.33(17) . . ?
C53 C54 C49 121.15(17) . . ?

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
Si2 C1 Si1 C3 -70.76(14) . . . . ?
Sn1 C1 Si1 C3 117.12(9) . . . . ?
Si2 C1 Si1 C10 50.33(14) . . . . ?
Sn1 C1 Si1 C10 -121.79(9) . . . . ?
Si2 C1 Si1 C4 169.42(11) . . . . ?
Sn1 C1 Si1 C4 -2.70(11) . . . . ?
C1 Si1 C4 C9 -70.26(15) . . . . ?
C3 Si1 C4 C9 166.51(14) . . . . ?
C10 Si1 C4 C9 48.71(15) . . . . ?
C1 Si1 C4 C5 106.01(15) . . . . ?
C3 Si1 C4 C5 -17.22(16) . . . . ?
C10 Si1 C4 C5 -135.02(14) . . . . ?
C9 C4 C5 C6 1.3(3) . . . . ?
Si1 C4 C5 C6 -175.15(15) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C5 C6 C7 C8 -1.1(3) . . . . ?
C6 C7 C8 C9 1.3(3) . . . . ?
C7 C8 C9 C4 -0.1(3) . . . . ?
C5 C4 C9 C8 -1.1(3) . . . . ?
Si1 C4 C9 C8 175.35(14) . . . . ?
C1 Si1 C10 C11 42.51(15) . . . . ?
C3 Si1 C10 C11 166.86(13) . . . . ?
C4 Si1 C10 C11 -75.35(15) . . . . ?
C1 Si1 C10 C15 -137.80(14) . . . . ?
C3 Si1 C10 C15 -13.45(16) . . . . ?
C4 Si1 C10 C15 104.35(14) . . . . ?
C15 C10 C11 C12 -0.5(2) . . . . ?
Si1 C10 C11 C12 179.19(13) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C11 C12 C13 C14 1.3(3) . . . . ?
C12 C13 C14 C15 -1.3(3) . . . . ?
C13 C14 C15 C10 0.4(3) . . . . ?
C11 C10 C15 C14 0.5(2) . . . . ?
Si1 C10 C15 C14 -179.16(13) . . . . ?
Si1 C1 Si2 C16 -66.17(14) . . . . ?
Sn1 C1 Si2 C16 105.99(10) . . . . ?
Si1 C1 Si2 C17 55.85(14) . . . . ?
Sn1 C1 Si2 C17 -131.99(8) . . . . ?
Si1 C1 Si2 C23 174.22(11) . . . . ?
Sn1 C1 Si2 C23 -13.63(11) . . . . ?
C1 Si2 C17 C22 33.21(16) . . . . ?
C16 Si2 C17 C22 158.81(14) . . . . ?
C23 Si2 C17 C22 -85.01(15) . . . . ?
C1 Si2 C17 C18 -148.54(13) . . . . ?
C16 Si2 C17 C18 -22.94(16) . . . . ?
C23 Si2 C17 C18 93.24(14) . . . . ?
C22 C17 C18 C19 0.0(2) . . . . ?
Si2 C17 C18 C19 -178.30(14) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C18 C19 C20 C21 -0.4(3) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C21 C22 C17 0.3(3) . . . . ?
C18 C17 C22 C21 -0.4(3) . . . . ?
Si2 C17 C22 C21 177.92(14) . . . . ?
C1 Si2 C23 C24 -72.69(15) . . . . ?
C16 Si2 C23 C24 163.85(14) . . . . ?
C17 Si2 C23 C24 47.74(15) . . . . ?
C1 Si2 C23 C28 105.46(14) . . . . ?
C16 Si2 C23 C28 -18.01(16) . . . . ?
C17 Si2 C23 C28 -134.12(14) . . . . ?
C28 C23 C24 C25 -0.3(3) . . . . ?
Si2 C23 C24 C25 177.93(14) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C24 C25 C26 C27 0.4(3) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C26 C27 C28 C23 -0.2(3) . . . . ?
C24 C23 C28 C27 0.5(3) . . . . ?
Si2 C23 C28 C27 -177.73(14) . . . . ?
Si4 C2 Si3 C29 -70.86(15) . . . . ?
Sn1 C2 Si3 C29 114.81(10) . . . . ?
Si4 C2 Si3 C36 52.59(14) . . . . ?
Sn1 C2 Si3 C36 -121.74(8) . . . . ?
Si4 C2 Si3 C30 171.41(11) . . . . ?
Sn1 C2 Si3 C30 -2.92(10) . . . . ?
C2 Si3 C30 C35 -96.66(14) . . . . ?
C29 Si3 C30 C35 140.78(14) . . . . ?
C36 Si3 C30 C35 23.26(15) . . . . ?
C2 Si3 C30 C31 81.59(14) . . . . ?
C29 Si3 C30 C31 -40.96(15) . . . . ?
C36 Si3 C30 C31 -158.48(13) . . . . ?
C35 C30 C31 C32 0.8(2) . . . . ?
Si3 C30 C31 C32 -177.51(14) . . . . ?
C30 C31 C32 C33 -0.9(3) . . . . ?
C31 C32 C33 C34 0.2(3) . . . . ?
C32 C33 C34 C35 0.6(3) . . . . ?
C33 C34 C35 C30 -0.7(3) . . . . ?
C31 C30 C35 C34 0.0(2) . . . . ?
Si3 C30 C35 C34 178.33(13) . . . . ?
C2 Si3 C36 C37 31.35(16) . . . . ?
C29 Si3 C36 C37 158.11(14) . . . . ?
C30 Si3 C36 C37 -85.29(14) . . . . ?
C2 Si3 C36 C41 -148.40(14) . . . . ?
C29 Si3 C36 C41 -21.63(17) . . . . ?
C30 Si3 C36 C41 94.97(15) . . . . ?
C41 C36 C37 C38 1.2(3) . . . . ?
Si3 C36 C37 C38 -178.52(14) . . . . ?
C36 C37 C38 C39 -1.3(3) . . . . ?
C37 C38 C39 C40 0.1(3) . . . . ?
C38 C39 C40 C41 1.2(3) . . . . ?
C37 C36 C41 C40 0.0(3) . . . . ?
Si3 C36 C41 C40 179.77(15) . . . . ?
C39 C40 C41 C36 -1.2(3) . . . . ?
Si3 C2 Si4 C42 -74.17(14) . . . . ?
Sn1 C2 Si4 C42 100.07(9) . . . . ?
Si3 C2 Si4 C43 49.08(14) . . . . ?
Sn1 C2 Si4 C43 -136.69(8) . . . . ?
Si3 C2 Si4 C49 167.37(11) . . . . ?
Sn1 C2 Si4 C49 -18.39(11) . . . . ?
C2 Si4 C43 C44 32.52(16) . . . . ?
C42 Si4 C43 C44 157.98(13) . . . . ?
C49 Si4 C43 C44 -86.79(14) . . . . ?
C2 Si4 C43 C48 -149.16(13) . . . . ?
C42 Si4 C43 C48 -23.70(16) . . . . ?
C49 Si4 C43 C48 91.53(14) . . . . ?
C48 C43 C44 C45 0.7(3) . . . . ?
Si4 C43 C44 C45 179.07(14) . . . . ?
C43 C44 C45 C46 -0.5(3) . . . . ?
C44 C45 C46 C47 -0.1(3) . . . . ?
C45 C46 C47 C48 0.5(3) . . . . ?
C46 C47 C48 C43 -0.3(3) . . . . ?
C44 C43 C48 C47 -0.3(3) . . . . ?
Si4 C43 C48 C47 -178.66(14) . . . . ?
C2 Si4 C49 C50 -99.22(15) . . . . ?
C42 Si4 C49 C50 138.12(14) . . . . ?
C43 Si4 C49 C50 20.91(16) . . . . ?
C2 Si4 C49 C54 80.89(15) . . . . ?
C42 Si4 C49 C54 -41.77(15) . . . . ?
C43 Si4 C49 C54 -158.98(13) . . . . ?
C54 C49 C50 C51 0.1(3) . . . . ?
Si4 C49 C50 C51 -179.81(15) . . . . ?
C49 C50 C51 C52 0.0(3) . . . . ?
C50 C51 C52 C53 -0.3(3) . . . . ?
C51 C52 C53 C54 0.5(3) . . . . ?
C52 C53 C54 C49 -0.5(3) . . . . ?
C50 C49 C54 C53 0.2(3) . . . . ?
Si4 C49 C54 C53 -179.94(14) . . . . ?

_refine_diff_density_max         0.429
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.056


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_20230714_stannyleneBr_KC8_autored
_database_code_depnum_ccdc_archive 'CCDC 2305277'
loop_
_audit_author_name
_audit_author_address
'Koh sugamata'
;Rikkyo University
Japan
;
_audit_update_record             
;
2023-11-02 deposited with the CCDC.	2024-03-25 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            'C54 H52 Si4 Sn2'
_chemical_formula_weight         1050.69

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'
Sn Sn -0.6537 1.4246 '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      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                   10.0462(4)
_cell_length_b                   10.6969(4)
_cell_length_c                   12.2851(3)
_cell_angle_alpha                81.137(2)
_cell_angle_beta                 74.219(3)
_cell_angle_gamma                66.744(4)
_cell_volume                     1165.58(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33819
_cell_measurement_theta_min      1.8290
_cell_measurement_theta_max      33.1930

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.211
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_T_min  0.92487
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Bruker Photon II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47985
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.338
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5308
_reflns_number_gt                5237
_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_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0243P)²+0.6991P] 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         5308
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0166
_refine_ls_wR_factor_ref         0.0436
_refine_ls_wR_factor_gt          0.0435
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
C1 C 0.53543(14) 0.46220(13) 0.62118(10) 0.0117(2) Uani 1 1 d . . . . .
Sn1 Sn 0.33857(2) 0.48285(2) 0.55247(2) 0.01120(4) Uani 1 1 d . . . . .
Si1 Si 0.48502(4) 0.60780(4) 0.70979(3) 0.01105(7) Uani 1 1 d . . . . .
C2 C 0.51946(16) 0.57744(14) 0.85607(11) 0.0162(3) Uani 1 1 d . . . . .
H1 H 0.467558 0.519536 0.901903 0.024 Uiso 1 1 calc R U . . .
H2 H 0.482184 0.664823 0.891220 0.024 Uiso 1 1 calc R U . . .
H3 H 0.626625 0.532103 0.851463 0.024 Uiso 1 1 calc R U . . .
C3 C 0.27931(15) 0.71933(14) 0.73675(11) 0.0136(2) Uani 1 1 d . . . . .
C4 C 0.17010(15) 0.66119(14) 0.77606(11) 0.0163(3) Uani 1 1 d . . . . .
H4 H 0.200130 0.564808 0.782377 0.020 Uiso 1 1 calc R U . . .
C5 C 0.01917(16) 0.74151(17) 0.80589(12) 0.0212(3) Uani 1 1 d . . . . .
H5 H -0.052536 0.699827 0.830175 0.025 Uiso 1 1 calc R U . . .
C6 C -0.02651(16) 0.88194(17) 0.80023(13) 0.0242(3) Uani 1 1 d . . . . .
H6 H -0.129511 0.936873 0.820282 0.029 Uiso 1 1 calc R U . . .
C7 C 0.07900(17) 0.94240(15) 0.76503(12) 0.0226(3) Uani 1 1 d . . . . .
H7 H 0.048355 1.038718 0.762794 0.027 Uiso 1 1 calc R U . . .
C8 C 0.22948(16) 0.86166(14) 0.73311(12) 0.0177(3) Uani 1 1 d . . . . .
H8 H 0.300313 0.904269 0.708177 0.021 Uiso 1 1 calc R U . . .
C9 C 0.59605(15) 0.71380(13) 0.62618(11) 0.0134(2) Uani 1 1 d . . . . .
C10 C 0.56504(15) 0.78968(14) 0.52542(12) 0.0161(3) Uani 1 1 d . . . . .
H9 H 0.476183 0.800628 0.505107 0.019 Uiso 1 1 calc R U . . .
C11 C 0.66105(16) 0.84920(14) 0.45460(12) 0.0188(3) Uani 1 1 d . . . . .
H10 H 0.637296 0.899633 0.387166 0.023 Uiso 1 1 calc R U . . .
C12 C 0.79090(16) 0.83452(15) 0.48293(12) 0.0196(3) Uani 1 1 d . . . . .
H11 H 0.856475 0.875062 0.435251 0.024 Uiso 1 1 calc R U . . .
C13 C 0.82469(16) 0.76014(16) 0.58152(13) 0.0212(3) Uani 1 1 d . . . . .
H12 H 0.913939 0.749595 0.600998 0.025 Uiso 1 1 calc R U . . .
C14 C 0.72903(16) 0.70102(14) 0.65190(12) 0.0176(3) Uani 1 1 d . . . . .
H13 H 0.754125 0.650740 0.719042 0.021 Uiso 1 1 calc R U . . .
Si2 Si 0.64932(4) 0.29053(4) 0.67166(3) 0.01154(7) Uani 1 1 d . . . . .
C15 C 0.78795(15) 0.17875(14) 0.55462(12) 0.0172(3) Uani 1 1 d . . . . .
H14 H 0.734771 0.163466 0.505006 0.026 Uiso 1 1 calc R U . . .
H15 H 0.845663 0.091113 0.587581 0.026 Uiso 1 1 calc R U . . .
H16 H 0.855413 0.223618 0.510490 0.026 Uiso 1 1 calc R U . . .
C16 C 0.53118(15) 0.19633(14) 0.76333(12) 0.0158(3) Uani 1 1 d . . . . .
C17 C 0.56460(17) 0.05789(15) 0.75361(12) 0.0200(3) Uani 1 1 d . . . . .
H17 H 0.645259 0.010300 0.695112 0.024 Uiso 1 1 calc R U . . .
C18 C 0.4819(2) -0.01150(17) 0.82809(14) 0.0269(3) Uani 1 1 d . . . . .
H18 H 0.506068 -0.105273 0.819495 0.032 Uiso 1 1 calc R U . . .
C19 C 0.36483(19) 0.05545(18) 0.91436(14) 0.0281(3) Uani 1 1 d . . . . .
H19 H 0.308122 0.008163 0.964700 0.034 Uiso 1 1 calc R U . . .
C20 C 0.33071(18) 0.19193(18) 0.92697(14) 0.0274(3) Uani 1 1 d . . . . .
H20 H 0.251725 0.238036 0.987063 0.033 Uiso 1 1 calc R U . . .
C21 C 0.41209(16) 0.26152(15) 0.85165(13) 0.0224(3) Uani 1 1 d . . . . .
H21 H 0.386272 0.355557 0.860315 0.027 Uiso 1 1 calc R U . . .
C22 C 0.77368(15) 0.29621(13) 0.76012(11) 0.0142(2) Uani 1 1 d . . . . .
C23 C 0.88397(16) 0.35092(15) 0.71195(12) 0.0191(3) Uani 1 1 d . . . . .
H22 H 0.896786 0.382111 0.634513 0.023 Uiso 1 1 calc R U . . .
C24 C 0.97500(18) 0.36040(19) 0.77534(14) 0.0281(3) Uani 1 1 d . . . . .
H23 H 1.048818 0.398058 0.741258 0.034 Uiso 1 1 calc R U . . .
C25 C 0.95764(19) 0.3147(2) 0.88856(15) 0.0324(4) Uani 1 1 d . . . . .
H24 H 1.018132 0.322954 0.932405 0.039 Uiso 1 1 calc R U . . .
C26 C 0.85210(18) 0.25696(17) 0.93764(13) 0.0260(3) Uani 1 1 d . . . . .
H25 H 0.841798 0.223651 1.014551 0.031 Uiso 1 1 calc R U . . .
C27 C 0.76135(16) 0.24802(14) 0.87381(12) 0.0183(3) Uani 1 1 d . . . . .
H26 H 0.689337 0.208341 0.908054 0.022 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si2 1.8552(13) . ?
C1 Si1 1.8620(13) . ?
C1 Sn1 2.2756(13) . ?
C1 Sn1 2.2872(12) 2_666 ?
Sn1 Sn1 3.2919(2) 2_666 ?
Si1 C2 1.8773(14) . ?
Si1 C9 1.8978(14) . ?
Si1 C3 1.8990(14) . ?
C3 C8 1.4000(19) . ?
C3 C4 1.4078(19) . ?
C4 C5 1.392(2) . ?
C5 C6 1.383(2) . ?
C6 C7 1.391(2) . ?
C7 C8 1.391(2) . ?
C9 C14 1.4055(19) . ?
C9 C10 1.4101(19) . ?
C10 C11 1.3966(19) . ?
C11 C12 1.384(2) . ?
C12 C13 1.389(2) . ?
C13 C14 1.389(2) . ?
Si2 C16 1.8868(14) . ?
Si2 C15 1.8875(14) . ?
Si2 C22 1.8880(14) . ?
C16 C17 1.400(2) . ?
C16 C21 1.401(2) . ?
C17 C18 1.394(2) . ?
C18 C19 1.382(3) . ?
C19 C20 1.385(2) . ?
C20 C21 1.391(2) . ?
C22 C27 1.4022(19) . ?
C22 C23 1.403(2) . ?
C23 C24 1.392(2) . ?
C24 C25 1.389(3) . ?
C25 C26 1.387(3) . ?
C26 C27 1.391(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
Si2 C1 Si1 117.58(7) . . ?
Si2 C1 Sn1 118.19(6) . . ?
Si1 C1 Sn1 110.28(6) . . ?
Si2 C1 Sn1 109.22(6) . 2_666 ?
Si1 C1 Sn1 105.41(6) . 2_666 ?
Sn1 C1 Sn1 92.35(5) . 2_666 ?
C1 Sn1 C1 87.65(5) . 2_666 ?
C1 Sn1 Sn1 43.96(3) . 2_666 ?
C1 Sn1 Sn1 43.68(3) 2_666 2_666 ?
C1 Si1 C2 120.70(6) . . ?
C1 Si1 C9 105.72(6) . . ?
C2 Si1 C9 106.34(6) . . ?
C1 Si1 C3 112.93(6) . . ?
C2 Si1 C3 102.05(6) . . ?
C9 Si1 C3 108.53(6) . . ?
C8 C3 C4 116.86(12) . . ?
C8 C3 Si1 121.97(10) . . ?
C4 C3 Si1 120.65(10) . . ?
C5 C4 C3 121.60(13) . . ?
C6 C5 C4 120.07(14) . . ?
C5 C6 C7 119.72(13) . . ?
C8 C7 C6 119.93(14) . . ?
C7 C8 C3 121.78(14) . . ?
C14 C9 C10 116.50(12) . . ?
C14 C9 Si1 120.35(10) . . ?
C10 C9 Si1 122.28(10) . . ?
C11 C10 C9 121.97(13) . . ?
C12 C11 C10 119.83(13) . . ?
C11 C12 C13 119.55(13) . . ?
C12 C13 C14 120.55(13) . . ?
C13 C14 C9 121.60(13) . . ?
C1 Si2 C16 112.36(6) . . ?
C1 Si2 C15 114.06(6) . . ?
C16 Si2 C15 108.92(6) . . ?
C1 Si2 C22 112.86(6) . . ?
C16 Si2 C22 105.84(6) . . ?
C15 Si2 C22 102.02(6) . . ?
C17 C16 C21 117.12(13) . . ?
C17 C16 Si2 122.59(11) . . ?
C21 C16 Si2 120.06(11) . . ?
C18 C17 C16 121.30(14) . . ?
C19 C18 C17 120.32(15) . . ?
C18 C19 C20 119.59(14) . . ?
C19 C20 C21 120.02(15) . . ?
C20 C21 C16 121.63(15) . . ?
C27 C22 C23 117.41(13) . . ?
C27 C22 Si2 122.93(11) . . ?
C23 C22 Si2 119.66(10) . . ?
C24 C23 C22 121.34(14) . . ?
C25 C24 C23 119.84(15) . . ?
C26 C25 C24 120.07(15) . . ?
C25 C26 C27 119.74(14) . . ?
C26 C27 C22 121.55(14) . . ?

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
Si2 C1 Si1 C2 -10.41(10) . . . . ?
Sn1 C1 Si1 C2 129.16(7) . . . . ?
Sn1 C1 Si1 C2 -132.37(6) 2_666 . . . ?
Si2 C1 Si1 C9 110.06(8) . . . . ?
Sn1 C1 Si1 C9 -110.37(6) . . . . ?
Sn1 C1 Si1 C9 -11.90(7) 2_666 . . . ?
Si2 C1 Si1 C3 -131.40(7) . . . . ?
Sn1 C1 Si1 C3 8.17(8) . . . . ?
Sn1 C1 Si1 C3 106.63(6) 2_666 . . . ?
C1 Si1 C3 C8 -138.64(11) . . . . ?
C2 Si1 C3 C8 90.27(12) . . . . ?
C9 Si1 C3 C8 -21.76(13) . . . . ?
C1 Si1 C3 C4 49.89(12) . . . . ?
C2 Si1 C3 C4 -81.20(12) . . . . ?
C9 Si1 C3 C4 166.77(10) . . . . ?
C8 C3 C4 C5 2.3(2) . . . . ?
Si1 C3 C4 C5 174.24(10) . . . . ?
C3 C4 C5 C6 -1.8(2) . . . . ?
C4 C5 C6 C7 -0.2(2) . . . . ?
C5 C6 C7 C8 1.6(2) . . . . ?
C6 C7 C8 C3 -0.9(2) . . . . ?
C4 C3 C8 C7 -1.0(2) . . . . ?
Si1 C3 C8 C7 -172.78(11) . . . . ?
C1 Si1 C9 C14 -99.26(11) . . . . ?
C2 Si1 C9 C14 30.18(12) . . . . ?
C3 Si1 C9 C14 139.31(11) . . . . ?
C1 Si1 C9 C10 69.68(12) . . . . ?
C2 Si1 C9 C10 -160.88(11) . . . . ?
C3 Si1 C9 C10 -51.74(12) . . . . ?
C14 C9 C10 C11 0.0(2) . . . . ?
Si1 C9 C10 C11 -169.34(11) . . . . ?
C9 C10 C11 C12 -0.1(2) . . . . ?
C10 C11 C12 C13 0.2(2) . . . . ?
C11 C12 C13 C14 -0.3(2) . . . . ?
C12 C13 C14 C9 0.2(2) . . . . ?
C10 C9 C14 C13 0.0(2) . . . . ?
Si1 C9 C14 C13 169.54(11) . . . . ?
Si1 C1 Si2 C16 91.14(8) . . . . ?
Sn1 C1 Si2 C16 -45.22(8) . . . . ?
Sn1 C1 Si2 C16 -148.88(6) 2_666 . . . ?
Si1 C1 Si2 C15 -144.28(7) . . . . ?
Sn1 C1 Si2 C15 79.37(8) . . . . ?
Sn1 C1 Si2 C15 -24.29(8) 2_666 . . . ?
Si1 C1 Si2 C22 -28.44(9) . . . . ?
Sn1 C1 Si2 C22 -164.80(6) . . . . ?
Sn1 C1 Si2 C22 91.54(7) 2_666 . . . ?
C1 Si2 C16 C17 137.70(12) . . . . ?
C15 Si2 C16 C17 10.32(14) . . . . ?
C22 Si2 C16 C17 -98.71(12) . . . . ?
C1 Si2 C16 C21 -47.94(13) . . . . ?
C15 Si2 C16 C21 -175.31(11) . . . . ?
C22 Si2 C16 C21 75.65(12) . . . . ?
C21 C16 C17 C18 0.6(2) . . . . ?
Si2 C16 C17 C18 175.11(12) . . . . ?
C16 C17 C18 C19 -0.5(2) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C18 C19 C20 C21 1.3(3) . . . . ?
C19 C20 C21 C16 -1.3(3) . . . . ?
C17 C16 C21 C20 0.3(2) . . . . ?
Si2 C16 C21 C20 -174.37(12) . . . . ?
C1 Si2 C22 C27 118.11(12) . . . . ?
C16 Si2 C22 C27 -5.17(13) . . . . ?
C15 Si2 C22 C27 -119.06(12) . . . . ?
C1 Si2 C22 C23 -61.73(12) . . . . ?
C16 Si2 C22 C23 174.99(11) . . . . ?
C15 Si2 C22 C23 61.10(12) . . . . ?
C27 C22 C23 C24 -1.7(2) . . . . ?
Si2 C22 C23 C24 178.16(12) . . . . ?
C22 C23 C24 C25 0.2(2) . . . . ?
C23 C24 C25 C26 1.4(3) . . . . ?
C24 C25 C26 C27 -1.5(3) . . . . ?
C25 C26 C27 C22 0.0(2) . . . . ?
C23 C22 C27 C26 1.6(2) . . . . ?
Si2 C22 C27 C26 -178.26(11) . . . . ?

_refine_diff_density_max         0.456
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.060


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_230408_CSnCMe2H2_autored
_database_code_depnum_ccdc_archive 'CCDC 2288708'
loop_
_audit_author_name
_audit_author_address
'Koh sugamata'
;Rikkyo University
Japan
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2024-03-25 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            'C56 H60 Si4 Sn'
_chemical_formula_weight         964.09

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'
Sn Sn -0.6537 1.4246 '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                   11.5084(4)
_cell_length_b                   13.1355(5)
_cell_length_c                   17.4215(7)
_cell_angle_alpha                71.074(4)
_cell_angle_beta                 75.050(4)
_cell_angle_gamma                84.125(3)
_cell_volume                     2406.38(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30440
_cell_measurement_theta_min      1.9790
_cell_measurement_theta_max      32.0830

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             1004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.668
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_T_min  0.92557
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Bruker Photon II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            145010
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.639
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11021
_reflns_number_gt                10464
_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_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    
"Olex2 1.3-ac4 (Dolomanov et al., 2009)''Yadokari-XG (Wakita, Nemoto et al., 2009)"
_computing_publication_material  
"Olex2 1.3-ac4 (Dolomanov et al., 2009)''Yadokari-XG (Wakita, Nemoto et al., 2009)"
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0124P)²+2.5802P] 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         11021
_refine_ls_number_parameters     556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0556
_refine_ls_wR_factor_gt          0.0546
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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
Sn1 Sn 0.55361(2) 0.26375(2) 0.76802(2) 0.00915(3) Uani 1 1 d . . . . .
C1 C 0.64651(14) 0.22134(13) 0.65587(10) 0.0099(3) Uani 1 1 d . . . . .
H1 H 0.707681 0.165139 0.674281 0.012 Uiso 1 1 calc R U . . .
C2 C 0.68967(14) 0.30029(13) 0.82269(10) 0.0098(3) Uani 1 1 d . . . . .
H2 H 0.758586 0.330745 0.774351 0.012 Uiso 1 1 calc R U . . .
C3 C 0.42133(16) 0.38819(14) 0.73521(11) 0.0160(3) Uani 1 1 d . . . . .
H3 H 0.378901 0.370462 0.699271 0.024 Uiso 1 1 calc R U . . .
H3A H 0.461436 0.457155 0.705323 0.024 Uiso 1 1 calc R U . . .
H3B H 0.363549 0.393506 0.786133 0.024 Uiso 1 1 calc R U . . .
C4 C 0.44121(16) 0.14168(15) 0.86336(11) 0.0172(4) Uani 1 1 d . . . . .
H4 H 0.443193 0.144915 0.918424 0.026 Uiso 1 1 calc R U . . .
H4A H 0.470605 0.070758 0.858591 0.026 Uiso 1 1 calc R U . . .
H4B H 0.358437 0.153533 0.856680 0.026 Uiso 1 1 calc R U . . .
Si1 Si 0.54982(4) 0.15410(4) 0.61508(3) 0.01006(9) Uani 1 1 d . . . . .
C5 C 0.46156(16) 0.25399(15) 0.54697(11) 0.0168(4) Uani 1 1 d . . . . .
H5 H 0.516187 0.292859 0.494375 0.025 Uiso 1 1 calc R U . . .
H5A H 0.419955 0.305209 0.575655 0.025 Uiso 1 1 calc R U . . .
H5B H 0.402318 0.216229 0.535192 0.025 Uiso 1 1 calc R U . . .
C6 C 0.65413(15) 0.07197(13) 0.55469(11) 0.0127(3) Uani 1 1 d . . . . .
C7 C 0.64280(16) 0.07103(15) 0.47677(11) 0.0176(4) Uani 1 1 d . . . . .
H7 H 0.576698 0.108037 0.455692 0.021 Uiso 1 1 calc R U . . .
C8 C 0.72668(18) 0.01682(17) 0.42950(13) 0.0236(4) Uani 1 1 d . . . . .
H8 H 0.717781 0.017643 0.376580 0.028 Uiso 1 1 calc R U . . .
C9 C 0.82269(18) -0.03807(16) 0.45972(13) 0.0246(4) Uani 1 1 d . . . . .
H9 H 0.880246 -0.074410 0.427313 0.029 Uiso 1 1 calc R U . . .
C10 C 0.83511(17) -0.04016(15) 0.53716(13) 0.0207(4) Uani 1 1 d . . . . .
H10 H 0.900650 -0.078588 0.558179 0.025 Uiso 1 1 calc R U . . .
C11 C 0.75139(16) 0.01416(14) 0.58426(11) 0.0157(3) Uani 1 1 d . . . . .
H11 H 0.760420 0.011970 0.637464 0.019 Uiso 1 1 calc R U . . .
C12 C 0.43418(15) 0.06181(14) 0.69926(10) 0.0129(3) Uani 1 1 d . . . . .
C13 C 0.31873(16) 0.10103(15) 0.72780(11) 0.0160(4) Uani 1 1 d . . . . .
H13 H 0.300947 0.175699 0.706840 0.019 Uiso 1 1 calc R U . . .
C14 C 0.22956(17) 0.03364(17) 0.78594(12) 0.0206(4) Uani 1 1 d . . . . .
H14 H 0.152348 0.062462 0.804851 0.025 Uiso 1 1 calc R U . . .
C15 C 0.25357(18) -0.07580(17) 0.81629(12) 0.0234(4) Uani 1 1 d . . . . .
H15 H 0.192353 -0.122559 0.854944 0.028 Uiso 1 1 calc R U . . .
C16 C 0.36708(19) -0.11636(16) 0.78995(12) 0.0239(4) Uani 1 1 d . . . . .
H16 H 0.384149 -0.191102 0.811414 0.029 Uiso 1 1 calc R U . . .
C17 C 0.45683(17) -0.04856(14) 0.73212(11) 0.0177(4) Uani 1 1 d . . . . .
H17 H 0.534493 -0.077717 0.714764 0.021 Uiso 1 1 calc R U . . .
C18 C 0.65391(16) 0.46753(13) 0.56090(11) 0.0144(3) Uani 1 1 d . . . . .
H18 H 0.644359 0.488059 0.611517 0.022 Uiso 1 1 calc R U . . .
H18A H 0.574476 0.461146 0.552255 0.022 Uiso 1 1 calc R U . . .
H18B H 0.699432 0.522657 0.512687 0.022 Uiso 1 1 calc R U . . .
Si2 Si 0.73686(4) 0.33534(4) 0.57284(3) 0.00961(9) Uani 1 1 d . . . . .
C19 C 0.78289(15) 0.31779(13) 0.46491(10) 0.0116(3) Uani 1 1 d . . . . .
C20 C 0.73048(16) 0.38030(14) 0.40015(11) 0.0147(3) Uani 1 1 d . . . . .
H20 H 0.665007 0.427567 0.411936 0.018 Uiso 1 1 calc R U . . .
C21 C 0.77157(17) 0.37520(15) 0.31887(11) 0.0189(4) Uani 1 1 d . . . . .
H21 H 0.734191 0.418641 0.276220 0.023 Uiso 1 1 calc R U . . .
C22 C 0.86667(18) 0.30698(16) 0.30028(12) 0.0217(4) Uani 1 1 d . . . . .
H22 H 0.895277 0.303589 0.244888 0.026 Uiso 1 1 calc R U . . .
C23 C 0.92004(17) 0.24339(16) 0.36337(12) 0.0199(4) Uani 1 1 d . . . . .
H23 H 0.984829 0.195689 0.351196 0.024 Uiso 1 1 calc R U . . .
C24 C 0.87911(16) 0.24926(14) 0.44411(11) 0.0152(3) Uani 1 1 d . . . . .
H24 H 0.917225 0.205780 0.486343 0.018 Uiso 1 1 calc R U . . .
C25 C 0.88192(15) 0.34611(14) 0.60062(10) 0.0115(3) Uani 1 1 d . . . . .
C26 C 0.96003(16) 0.25778(14) 0.61963(11) 0.0157(3) Uani 1 1 d . . . . .
H26 H 0.936907 0.189021 0.622462 0.019 Uiso 1 1 calc R U . . .
C27 C 1.07090(17) 0.26797(16) 0.63453(12) 0.0201(4) Uani 1 1 d . . . . .
H27 H 1.123700 0.207283 0.645270 0.024 Uiso 1 1 calc R U . . .
C28 C 1.10383(16) 0.36714(16) 0.63360(11) 0.0192(4) Uani 1 1 d . . . . .
H28 H 1.178685 0.374263 0.644697 0.023 Uiso 1 1 calc R U . . .
C29 C 1.02736(16) 0.45573(15) 0.61646(11) 0.0175(4) Uani 1 1 d . . . . .
H29 H 1.049025 0.523445 0.616765 0.021 Uiso 1 1 calc R U . . .
C30 C 0.91876(16) 0.44538(14) 0.59878(11) 0.0141(3) Uani 1 1 d . . . . .
H30 H 0.868338 0.507219 0.585129 0.017 Uiso 1 1 calc R U . . .
Si3 Si 0.63330(4) 0.41306(4) 0.86907(3) 0.01121(9) Uani 1 1 d . . . . .
C31 C 0.47825(16) 0.38508(15) 0.93854(12) 0.0178(4) Uani 1 1 d . . . . .
H31 H 0.446588 0.448260 0.956105 0.027 Uiso 1 1 calc R U . . .
H31A H 0.481603 0.323095 0.987896 0.027 Uiso 1 1 calc R U . . .
H31B H 0.425524 0.369276 0.907926 0.027 Uiso 1 1 calc R U . . .
C32 C 0.63215(16) 0.54094(14) 0.77990(11) 0.0144(3) Uani 1 1 d . . . . .
C33 C 0.74039(17) 0.58039(14) 0.72235(11) 0.0173(4) Uani 1 1 d . . . . .
H33 H 0.813278 0.541341 0.728812 0.021 Uiso 1 1 calc R U . . .
C34 C 0.74356(18) 0.67518(15) 0.65613(12) 0.0208(4) Uani 1 1 d . . . . .
H34 H 0.818143 0.700931 0.618829 0.025 Uiso 1 1 calc R U . . .
C35 C 0.63783(19) 0.73186(15) 0.64474(12) 0.0221(4) Uani 1 1 d . . . . .
H35 H 0.639491 0.796282 0.599386 0.027 Uiso 1 1 calc R U . . .
C36 C 0.52958(18) 0.69406(15) 0.69987(13) 0.0219(4) Uani 1 1 d . . . . .
H36 H 0.456721 0.732006 0.691588 0.026 Uiso 1 1 calc R U . . .
C37 C 0.52703(17) 0.60066(14) 0.76742(12) 0.0177(4) Uani 1 1 d . . . . .
H37 H 0.452445 0.577114 0.805712 0.021 Uiso 1 1 calc R U . . .
C38 C 0.72634(16) 0.44133(14) 0.93515(11) 0.0151(3) Uani 1 1 d . . . . .
C39 C 0.78495(18) 0.53889(16) 0.91179(12) 0.0221(4) Uani 1 1 d . . . . .
H39 H 0.784424 0.590025 0.858830 0.027 Uiso 1 1 calc R U . . .
C40 C 0.84395(19) 0.56312(18) 0.96391(13) 0.0268(4) Uani 1 1 d . . . . .
H40 H 0.883080 0.629963 0.946231 0.032 Uiso 1 1 calc R U . . .
C41 C 0.84573(18) 0.49014(17) 1.04135(13) 0.0252(4) Uani 1 1 d . . . . .
H41 H 0.886093 0.506419 1.076997 0.030 Uiso 1 1 calc R U . . .
C42 C 0.7883(2) 0.39340(17) 1.06640(13) 0.0269(4) Uani 1 1 d . . . . .
H42 H 0.788979 0.342806 1.119553 0.032 Uiso 1 1 calc R U . . .
C43 C 0.72954(19) 0.36993(16) 1.01387(12) 0.0234(4) Uani 1 1 d . . . . .
H43 H 0.690267 0.303067 1.032210 0.028 Uiso 1 1 calc R U . . .
Si4 Si 0.75144(4) 0.17431(4) 0.88982(3) 0.01043(9) Uani 1 1 d . . . . .
C44 C 0.64624(16) 0.11850(15) 0.99469(11) 0.0172(4) Uani 1 1 d . . . . .
H44 H 0.616326 0.176824 1.018713 0.026 Uiso 1 1 calc R U . . .
H44A H 0.689043 0.064373 1.031791 0.026 Uiso 1 1 calc R U . . .
H44B H 0.578351 0.085113 0.988389 0.026 Uiso 1 1 calc R U . . .
C45 C 0.78411(15) 0.05667(13) 0.84595(10) 0.0125(3) Uani 1 1 d . . . . .
C46 C 0.70325(17) -0.02719(15) 0.86974(13) 0.0214(4) Uani 1 1 d . . . . .
H46 H 0.626015 -0.021798 0.904748 0.026 Uiso 1 1 calc R U . . .
C47 C 0.73263(19) -0.11809(16) 0.84364(14) 0.0265(4) Uani 1 1 d . . . . .
H47 H 0.675464 -0.173162 0.860421 0.032 Uiso 1 1 calc R U . . .
C48 C 0.84479(19) -0.12841(15) 0.79336(12) 0.0227(4) Uani 1 1 d . . . . .
H48 H 0.865212 -0.190493 0.775621 0.027 Uiso 1 1 calc R U . . .
C49 C 0.92696(18) -0.04752(16) 0.76914(12) 0.0218(4) Uani 1 1 d . . . . .
H49 H 1.004302 -0.054024 0.734643 0.026 Uiso 1 1 calc R U . . .
C50 C 0.89676(16) 0.04350(14) 0.79513(11) 0.0163(4) Uani 1 1 d . . . . .
H50 H 0.954414 0.098274 0.777824 0.020 Uiso 1 1 calc R U . . .
C51 C 0.90014(15) 0.20536(14) 0.90312(11) 0.0127(3) Uani 1 1 d . . . . .
C52 C 0.96812(16) 0.29349(15) 0.84795(11) 0.0170(4) Uani 1 1 d . . . . .
H52 H 0.938897 0.339583 0.802035 0.020 Uiso 1 1 calc R U . . .
C53 C 1.07740(17) 0.31530(16) 0.85866(13) 0.0222(4) Uani 1 1 d . . . . .
H53 H 1.122171 0.375502 0.820072 0.027 Uiso 1 1 calc R U . . .
C54 C 1.12139(17) 0.24932(17) 0.92564(13) 0.0233(4) Uani 1 1 d . . . . .
H54 H 1.195711 0.264695 0.933337 0.028 Uiso 1 1 calc R U . . .
C55 C 1.05653(17) 0.16115(16) 0.98105(12) 0.0217(4) Uani 1 1 d . . . . .
H55 H 1.086230 0.115680 1.026953 0.026 Uiso 1 1 calc R U . . .
C56 C 0.94752(17) 0.13903(15) 0.96950(12) 0.0178(4) Uani 1 1 d . . . . .
H56 H 0.904272 0.077597 1.007468 0.021 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
Sn1 C4 2.1428(17) . ?
Sn1 C3 2.1562(17) . ?
Sn1 C1 2.1857(16) . ?
Sn1 C2 2.1930(16) . ?
C1 Si1 1.8814(17) . ?
C1 Si2 1.8851(17) . ?
C2 Si4 1.8826(17) . ?
C2 Si3 1.8914(17) . ?
Si1 C5 1.8709(18) . ?
Si1 C6 1.8792(18) . ?
Si1 C12 1.8872(18) . ?
C6 C7 1.401(2) . ?
C6 C11 1.402(2) . ?
C7 C8 1.395(3) . ?
C8 C9 1.381(3) . ?
C9 C10 1.384(3) . ?
C10 C11 1.393(3) . ?
C12 C17 1.399(2) . ?
C12 C13 1.401(2) . ?
C13 C14 1.389(3) . ?
C14 C15 1.387(3) . ?
C15 C16 1.381(3) . ?
C16 C17 1.394(3) . ?
C18 Si2 1.8704(17) . ?
Si2 C25 1.8843(17) . ?
Si2 C19 1.9004(17) . ?
C19 C20 1.400(2) . ?
C19 C24 1.403(2) . ?
C20 C21 1.394(2) . ?
C21 C22 1.382(3) . ?
C22 C23 1.389(3) . ?
C23 C24 1.388(2) . ?
C25 C26 1.398(2) . ?
C25 C30 1.400(2) . ?
C26 C27 1.393(2) . ?
C27 C28 1.387(3) . ?
C28 C29 1.385(3) . ?
C29 C30 1.391(2) . ?
Si3 C31 1.8749(18) . ?
Si3 C32 1.8836(18) . ?
Si3 C38 1.8986(18) . ?
C32 C37 1.399(2) . ?
C32 C33 1.406(3) . ?
C33 C34 1.392(3) . ?
C34 C35 1.385(3) . ?
C35 C36 1.386(3) . ?
C36 C37 1.394(3) . ?
C38 C43 1.395(3) . ?
C38 C39 1.400(3) . ?
C39 C40 1.392(3) . ?
C40 C41 1.382(3) . ?
C41 C42 1.380(3) . ?
C42 C43 1.391(3) . ?
Si4 C44 1.8742(18) . ?
Si4 C51 1.8860(18) . ?
Si4 C45 1.9006(18) . ?
C45 C50 1.398(2) . ?
C45 C46 1.402(2) . ?
C46 C47 1.392(3) . ?
C47 C48 1.382(3) . ?
C48 C49 1.382(3) . ?
C49 C50 1.393(3) . ?
C51 C52 1.397(2) . ?
C51 C56 1.403(2) . ?
C52 C53 1.389(3) . ?
C53 C54 1.389(3) . ?
C54 C55 1.382(3) . ?
C55 C56 1.393(3) . ?

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 Sn1 C3 100.62(7) . . ?
C4 Sn1 C1 115.42(7) . . ?
C3 Sn1 C1 108.28(6) . . ?
C4 Sn1 C2 107.55(6) . . ?
C3 Sn1 C2 116.98(6) . . ?
C1 Sn1 C2 108.16(6) . . ?
Si1 C1 Si2 113.65(8) . . ?
Si1 C1 Sn1 114.58(8) . . ?
Si2 C1 Sn1 112.82(8) . . ?
Si4 C2 Si3 117.95(8) . . ?
Si4 C2 Sn1 111.61(8) . . ?
Si3 C2 Sn1 110.03(8) . . ?
C5 Si1 C6 110.61(8) . . ?
C5 Si1 C1 112.05(8) . . ?
C6 Si1 C1 106.61(7) . . ?
C5 Si1 C12 105.07(8) . . ?
C6 Si1 C12 108.39(8) . . ?
C1 Si1 C12 114.11(7) . . ?
C7 C6 C11 117.42(16) . . ?
C7 C6 Si1 121.92(13) . . ?
C11 C6 Si1 120.55(13) . . ?
C8 C7 C6 121.31(17) . . ?
C9 C8 C7 119.94(18) . . ?
C8 C9 C10 120.07(18) . . ?
C9 C10 C11 119.94(18) . . ?
C10 C11 C6 121.30(17) . . ?
C17 C12 C13 117.27(16) . . ?
C17 C12 Si1 122.08(13) . . ?
C13 C12 Si1 120.54(13) . . ?
C14 C13 C12 121.77(17) . . ?
C15 C14 C13 119.83(18) . . ?
C16 C15 C14 119.56(18) . . ?
C15 C16 C17 120.57(18) . . ?
C16 C17 C12 120.97(18) . . ?
C18 Si2 C25 108.38(8) . . ?
C18 Si2 C1 112.19(8) . . ?
C25 Si2 C1 109.65(7) . . ?
C18 Si2 C19 106.46(8) . . ?
C25 Si2 C19 105.48(7) . . ?
C1 Si2 C19 114.31(7) . . ?
C20 C19 C24 116.71(16) . . ?
C20 C19 Si2 121.58(13) . . ?
C24 C19 Si2 121.42(13) . . ?
C21 C20 C19 121.90(16) . . ?
C22 C21 C20 120.05(17) . . ?
C21 C22 C23 119.37(17) . . ?
C24 C23 C22 120.30(17) . . ?
C23 C24 C19 121.66(16) . . ?
C26 C25 C30 117.11(16) . . ?
C26 C25 Si2 122.08(13) . . ?
C30 C25 Si2 120.73(13) . . ?
C27 C26 C25 121.72(17) . . ?
C28 C27 C26 119.71(17) . . ?
C29 C28 C27 119.87(17) . . ?
C28 C29 C30 119.88(17) . . ?
C29 C30 C25 121.65(17) . . ?
C31 Si3 C32 110.29(8) . . ?
C31 Si3 C2 110.74(8) . . ?
C32 Si3 C2 107.63(7) . . ?
C31 Si3 C38 105.46(8) . . ?
C32 Si3 C38 106.04(8) . . ?
C2 Si3 C38 116.54(7) . . ?
C37 C32 C33 117.08(16) . . ?
C37 C32 Si3 122.98(14) . . ?
C33 C32 Si3 119.94(13) . . ?
C34 C33 C32 121.72(18) . . ?
C35 C34 C33 119.89(18) . . ?
C34 C35 C36 119.62(18) . . ?
C35 C36 C37 120.36(18) . . ?
C36 C37 C32 121.29(18) . . ?
C43 C38 C39 116.34(17) . . ?
C43 C38 Si3 121.23(14) . . ?
C39 C38 Si3 122.11(14) . . ?
C40 C39 C38 121.90(19) . . ?
C41 C40 C39 120.14(19) . . ?
C42 C41 C40 119.39(18) . . ?
C41 C42 C43 120.05(19) . . ?
C42 C43 C38 122.18(18) . . ?
C44 Si4 C2 112.53(8) . . ?
C44 Si4 C51 109.95(8) . . ?
C2 Si4 C51 108.75(7) . . ?
C44 Si4 C45 104.19(8) . . ?
C2 Si4 C45 115.70(7) . . ?
C51 Si4 C45 105.39(7) . . ?
C50 C45 C46 116.29(16) . . ?
C50 C45 Si4 120.89(13) . . ?
C46 C45 Si4 122.44(13) . . ?
C47 C46 C45 122.03(18) . . ?
C48 C47 C46 120.13(18) . . ?
C47 C48 C49 119.35(18) . . ?
C48 C49 C50 120.23(18) . . ?
C49 C50 C45 121.96(17) . . ?
C52 C51 C56 117.16(16) . . ?
C52 C51 Si4 122.25(13) . . ?
C56 C51 Si4 120.59(13) . . ?
C53 C52 C51 121.55(17) . . ?
C52 C53 C54 120.14(18) . . ?
C55 C54 C53 119.68(17) . . ?
C54 C55 C56 119.92(18) . . ?
C55 C56 C51 121.54(17) . . ?

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
Si2 C1 Si1 C5 -47.87(11) . . . . ?
Sn1 C1 Si1 C5 83.88(10) . . . . ?
Si2 C1 Si1 C6 73.28(10) . . . . ?
Sn1 C1 Si1 C6 -154.98(8) . . . . ?
Si2 C1 Si1 C12 -167.11(8) . . . . ?
Sn1 C1 Si1 C12 -35.37(11) . . . . ?
C5 Si1 C6 C7 -13.89(17) . . . . ?
C1 Si1 C6 C7 -135.95(14) . . . . ?
C12 Si1 C6 C7 100.80(15) . . . . ?
C5 Si1 C6 C11 162.16(14) . . . . ?
C1 Si1 C6 C11 40.10(16) . . . . ?
C12 Si1 C6 C11 -83.15(15) . . . . ?
C11 C6 C7 C8 -1.5(3) . . . . ?
Si1 C6 C7 C8 174.66(14) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C9 C10 C11 C6 -0.3(3) . . . . ?
C7 C6 C11 C10 1.4(3) . . . . ?
Si1 C6 C11 C10 -174.82(14) . . . . ?
C5 Si1 C12 C17 143.72(15) . . . . ?
C6 Si1 C12 C17 25.45(16) . . . . ?
C1 Si1 C12 C17 -93.16(15) . . . . ?
C5 Si1 C12 C13 -32.45(16) . . . . ?
C6 Si1 C12 C13 -150.73(14) . . . . ?
C1 Si1 C12 C13 90.67(15) . . . . ?
C17 C12 C13 C14 -0.4(3) . . . . ?
Si1 C12 C13 C14 175.97(14) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C13 C14 C15 C16 1.6(3) . . . . ?
C14 C15 C16 C17 -1.1(3) . . . . ?
C15 C16 C17 C12 -0.2(3) . . . . ?
C13 C12 C17 C16 0.9(3) . . . . ?
Si1 C12 C17 C16 -175.38(14) . . . . ?
Si1 C1 Si2 C18 90.15(10) . . . . ?
Sn1 C1 Si2 C18 -42.45(10) . . . . ?
Si1 C1 Si2 C25 -149.37(8) . . . . ?
Sn1 C1 Si2 C25 78.03(9) . . . . ?
Si1 C1 Si2 C19 -31.18(11) . . . . ?
Sn1 C1 Si2 C19 -163.78(7) . . . . ?
C24 C19 C20 C21 -0.1(3) . . . . ?
Si2 C19 C20 C21 173.78(14) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C20 C21 C22 C23 0.4(3) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C22 C23 C24 C19 0.7(3) . . . . ?
C20 C19 C24 C23 -0.2(3) . . . . ?
Si2 C19 C24 C23 -174.14(14) . . . . ?
C18 Si2 C25 C26 175.29(14) . . . . ?
C1 Si2 C25 C26 52.52(16) . . . . ?
C19 Si2 C25 C26 -71.02(15) . . . . ?
C18 Si2 C25 C30 -8.03(16) . . . . ?
C1 Si2 C25 C30 -130.80(14) . . . . ?
C19 Si2 C25 C30 105.66(14) . . . . ?
C30 C25 C26 C27 -1.2(3) . . . . ?
Si2 C25 C26 C27 175.55(14) . . . . ?
C25 C26 C27 C28 2.4(3) . . . . ?
C26 C27 C28 C29 -1.1(3) . . . . ?
C27 C28 C29 C30 -1.1(3) . . . . ?
C28 C29 C30 C25 2.3(3) . . . . ?
C26 C25 C30 C29 -1.1(3) . . . . ?
Si2 C25 C30 C29 -177.91(13) . . . . ?
Si4 C2 Si3 C31 -79.91(11) . . . . ?
Sn1 C2 Si3 C31 49.68(10) . . . . ?
Si4 C2 Si3 C32 159.47(9) . . . . ?
Sn1 C2 Si3 C32 -70.94(9) . . . . ?
Si4 C2 Si3 C38 40.60(12) . . . . ?
Sn1 C2 Si3 C38 170.19(8) . . . . ?
C31 Si3 C32 C37 -3.17(17) . . . . ?
C2 Si3 C32 C37 117.74(15) . . . . ?
C38 Si3 C32 C37 -116.87(15) . . . . ?
C31 Si3 C32 C33 176.68(14) . . . . ?
C2 Si3 C32 C33 -62.42(15) . . . . ?
C38 Si3 C32 C33 62.98(15) . . . . ?
C37 C32 C33 C34 0.6(3) . . . . ?
Si3 C32 C33 C34 -179.30(14) . . . . ?
C32 C33 C34 C35 -1.4(3) . . . . ?
C33 C34 C35 C36 0.5(3) . . . . ?
C34 C35 C36 C37 1.2(3) . . . . ?
C35 C36 C37 C32 -2.1(3) . . . . ?
C33 C32 C37 C36 1.2(3) . . . . ?
Si3 C32 C37 C36 -178.97(14) . . . . ?
C31 Si3 C38 C43 52.28(17) . . . . ?
C32 Si3 C38 C43 169.27(15) . . . . ?
C2 Si3 C38 C43 -71.00(17) . . . . ?
C31 Si3 C38 C39 -121.04(16) . . . . ?
C32 Si3 C38 C39 -4.06(17) . . . . ?
C2 Si3 C38 C39 115.67(16) . . . . ?
C43 C38 C39 C40 0.4(3) . . . . ?
Si3 C38 C39 C40 174.09(16) . . . . ?
C38 C39 C40 C41 -0.2(3) . . . . ?
C39 C40 C41 C42 -0.1(3) . . . . ?
C40 C41 C42 C43 0.1(3) . . . . ?
C41 C42 C43 C38 0.2(3) . . . . ?
C39 C38 C43 C42 -0.5(3) . . . . ?
Si3 C38 C43 C42 -174.18(16) . . . . ?
Si3 C2 Si4 C44 51.39(12) . . . . ?
Sn1 C2 Si4 C44 -77.46(10) . . . . ?
Si3 C2 Si4 C51 -70.68(11) . . . . ?
Sn1 C2 Si4 C51 160.48(7) . . . . ?
Si3 C2 Si4 C45 171.00(8) . . . . ?
Sn1 C2 Si4 C45 42.16(11) . . . . ?
C50 C45 C46 C47 -0.7(3) . . . . ?
Si4 C45 C46 C47 -173.62(16) . . . . ?
C45 C46 C47 C48 0.6(3) . . . . ?
C46 C47 C48 C49 -0.2(3) . . . . ?
C47 C48 C49 C50 -0.1(3) . . . . ?
C48 C49 C50 C45 0.0(3) . . . . ?
C46 C45 C50 C49 0.3(3) . . . . ?
Si4 C45 C50 C49 173.41(14) . . . . ?
C44 Si4 C51 C52 -144.47(15) . . . . ?
C2 Si4 C51 C52 -20.85(17) . . . . ?
C45 Si4 C51 C52 103.79(15) . . . . ?
C44 Si4 C51 C56 36.10(17) . . . . ?
C2 Si4 C51 C56 159.72(14) . . . . ?
C45 Si4 C51 C56 -75.65(15) . . . . ?
C56 C51 C52 C53 -0.6(3) . . . . ?
Si4 C51 C52 C53 179.95(14) . . . . ?
C51 C52 C53 C54 -0.4(3) . . . . ?
C52 C53 C54 C55 0.7(3) . . . . ?
C53 C54 C55 C56 -0.1(3) . . . . ?
C54 C55 C56 C51 -1.0(3) . . . . ?
C52 C51 C56 C55 1.3(3) . . . . ?
Si4 C51 C56 C55 -179.27(14) . . . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.064

