# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_30220_gkw_w_2_0m1_a_pl
_database_code_depnum_ccdc_archive 'CCDC 2259958'
loop_
_audit_author_name
_audit_author_address
'Junli Wang'
;Jiangsu University
China
;
_audit_update_record             
;
2023-05-01 deposited with the CCDC.	2023-10-04 downloaded from the CCDC.
;
_audit_creation_date             2023-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Tin(IV) dodecanethiolate'
_chemical_formula_moiety         'C48 H100 S4 Sn'
_chemical_formula_sum            'C48 H100 S4 Sn'
_chemical_formula_weight         924.20
_chemical_melting_point          310
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   71.41(10)
_cell_length_b                   8.120(11)
_cell_length_c                   9.297(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.38(4)
_cell_angle_gamma                90
_cell_volume                     5389(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5256
_cell_measurement_temperature    160.15
_cell_measurement_theta_max      26.4090
_cell_measurement_theta_min      2.4350
_shelx_estimated_absorpt_T_max   0.642
_shelx_estimated_absorpt_T_min   0.563
_exptl_absorpt_coefficient_mu    5.408
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.3484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1170 before and 0.0703 after correction.
The Ratio of minimum to maximum transmission is 0.4626.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0963
_diffrn_reflns_Laue_measured_fraction_full 0.705
_diffrn_reflns_Laue_measured_fraction_max 0.705
_diffrn_reflns_limit_h_max       82
_diffrn_reflns_limit_h_min       -84
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            8786
_diffrn_reflns_point_group_measured_fraction_full 0.705
_diffrn_reflns_point_group_measured_fraction_max 0.705
_diffrn_reflns_theta_full        66.576
_diffrn_reflns_theta_max         66.576
_diffrn_reflns_theta_min         1.856
_diffrn_ambient_temperature      160.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.705
_diffrn_measured_fraction_theta_max 0.705
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5966
_reflns_number_total             6720
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.178
_refine_diff_density_min         -5.342
_refine_diff_density_rms         0.324
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6720
_refine_ls_number_restraints     368
_refine_ls_R_factor_all          0.2569
_refine_ls_R_factor_gt           0.2477
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0002P)²+1200.1409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5687
_refine_ls_wR_factor_ref         0.5722
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14-C13 = C14-C15 = C16-C15 = C16-C17 = C18-C17 = C18-C19 = C20-C19 = C20-C21
 = C21-C22 = C23-C22 = C24-C23 = C37-C38 = C38-C39 = C39-C40 = C41-C40 = C42-
 C41 = C42-C43 = C44-C43 = C44-C45 = C46-C45 = C47-C46 = C48-C47 = C36-C35 =
 C34-C35 = C34-C33 = C33-C32 = C31-C32 = C30-C31 = C29-C30 = C28-C29 = C27-C28 =
  C26-C27 = C25-C26 = C1-C2 = C2-C3 = C3-C4 = C4-C5 = C5-C6 = C6-C7 = C7-C8 =
 C8-C9 = C9-C10 = C11-C10 = C12-C11
 1.53 with sigma of 0.01
 Sn1-S2 \\sim Sn1-S1 \\sim Sn1-S3 \\sim Sn1-S4
 with sigma of 0.02
 S3-C36 \\sim S4-C37 \\sim S2-C13 \\sim S1-C12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C48) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(S2) \\sim Ueq, Uanis(S4) \\sim Ueq, Uanis(S3) \\sim Ueq, Uanis(S1) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C35(H35A,H35B), C32(H32A,H32B), C31(H31A,
 H31B), C12(H12A,H12B), C33(H33A,H33B), C34(H34A,H34B), C9(H9A,H9B), C8(H8A,
 H8B), C40(H40A,H40B), C39(H39A,H39B), C30(H30A,H30B), C38(H38A,H38B), C17(H17A,
 H17B), C41(H41A,H41B), C7(H7A,H7B), C43(H43A,H43B), C37(H37A,H37B), C19(H19A,
 H19B), C18(H18A,H18B), C15(H15A,H15B), C45(H45A,H45B), C42(H42A,H42B), C6(H6A,
 H6B), C16(H16A,H16B), C5(H5A,H5B), C36(H36A,H36B), C29(H29A,H29B), C28(H28A,
 H28B), C44(H44A,H44B), C22(H22A,H22B), C21(H21A,H21B), C23(H23A,H23B),
 C13(H13A,H13B), C20(H20A,H20B), C27(H27A,H27B), C26(H26A,H26B), C4(H4A,H4B),
 C14(H14A,H14B), C3(H3A,H3B), C46(H46A,H46B), C47(H47A,H47B), C2(H2A,H2B)
4.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C1(H1A,H1B,H1C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.25041(3) 0.9394(3) 0.3472(3) 0.0272(7) Uani 1 1 d D . . . .
S2 S 0.26582(12) 1.1027(12) 0.5323(9) 0.033(2) Uani 1 1 d D U . . .
S3 S 0.23451(12) 0.7227(11) 0.4759(10) 0.034(2) Uani 1 1 d D U . . .
S1 S 0.22776(11) 1.1144(11) 0.2212(9) 0.0264(19) Uani 1 1 d D U . . .
S4 S 0.27313(11) 0.8194(13) 0.1903(10) 0.037(2) Uani 1 1 d D U . . .
C10 C 0.1741(3) 1.124(4) 0.380(3) 0.016(6) Uani 1 1 d D U . . .
H10A H 0.174739 1.017764 0.432442 0.019 Uiso 1 1 calc R U . . .
H10B H 0.175703 1.213728 0.451007 0.019 Uiso 1 1 calc R U . . .
C11 C 0.1899(3) 1.131(5) 0.272(3) 0.025(7) Uani 1 1 d D U . . .
H11A H 0.188147 1.044125 0.198098 0.030 Uiso 1 1 calc R U . . .
H11B H 0.189758 1.239476 0.222169 0.030 Uiso 1 1 calc R U . . .
C35 C 0.2083(3) 0.607(5) 0.270(3) 0.031(8) Uani 1 1 d D U . . .
H35A H 0.208673 0.716515 0.223772 0.038 Uiso 1 1 calc R U . . .
H35B H 0.205541 0.525112 0.192658 0.038 Uiso 1 1 calc R U . . .
C32 C 0.1555(3) 0.623(5) 0.412(3) 0.033(8) Uani 1 1 d D U . . .
H32A H 0.156599 0.713463 0.482373 0.039 Uiso 1 1 calc R U . . .
H32B H 0.155764 0.517334 0.465453 0.039 Uiso 1 1 calc R U . . .
C31 C 0.1369(3) 0.638(5) 0.328(3) 0.026(8) Uani 1 1 d D U . . .
H31A H 0.136649 0.744157 0.275627 0.031 Uiso 1 1 calc R U . . .
H31B H 0.136086 0.548539 0.255127 0.031 Uiso 1 1 calc R U . . .
C12 C 0.2086(3) 1.107(4) 0.353(3) 0.022(7) Uani 1 1 d D U . . .
H12A H 0.208646 0.999472 0.403339 0.026 Uiso 1 1 calc R U . . .
H12B H 0.210359 1.194976 0.426028 0.026 Uiso 1 1 calc R U . . .
C33 C 0.1723(3) 0.629(5) 0.312(3) 0.037(9) Uani 1 1 d D U . . .
H33A H 0.171966 0.736679 0.262990 0.044 Uiso 1 1 calc R U . . .
H33B H 0.170205 0.543546 0.237145 0.044 Uiso 1 1 calc R U . . .
C34 C 0.1921(3) 0.604(5) 0.375(3) 0.037(9) Uani 1 1 d D U . . .
H34A H 0.192446 0.497621 0.426249 0.044 Uiso 1 1 calc R U . . .
H34B H 0.194462 0.691658 0.447352 0.044 Uiso 1 1 calc R U . . .
C9 C 0.1548(3) 1.140(5) 0.305(3) 0.027(8) Uani 1 1 d D U . . .
H9A H 0.154264 1.246962 0.253876 0.032 Uiso 1 1 calc R U . . .
H9B H 0.153565 1.051969 0.231340 0.032 Uiso 1 1 calc R U . . .
C8 C 0.1383(3) 1.129(5) 0.405(3) 0.030(8) Uani 1 1 d D U . . .
H8A H 0.139483 1.217295 0.478395 0.036 Uiso 1 1 calc R U . . .
H8B H 0.138884 1.022052 0.456794 0.036 Uiso 1 1 calc R U . . .
C40 C 0.3462(3) 0.721(5) 0.270(3) 0.025(7) Uani 1 1 d D U . . .
H40A H 0.347545 0.820081 0.209668 0.030 Uiso 1 1 calc R U . . .
H40B H 0.345955 0.623754 0.205569 0.030 Uiso 1 1 calc R U . . .
C39 C 0.3277(3) 0.730(4) 0.348(3) 0.022(7) Uani 1 1 d D U . . .
H39A H 0.328116 0.822608 0.417684 0.026 Uiso 1 1 calc R U . . .
H39B H 0.325742 0.627138 0.402817 0.026 Uiso 1 1 calc R U . . .
C30 C 0.1200(3) 0.628(5) 0.425(3) 0.031(8) Uani 1 1 d D U . . .
H30A H 0.120851 0.717173 0.497124 0.037 Uiso 1 1 calc R U . . .
H30B H 0.120332 0.521526 0.477067 0.037 Uiso 1 1 calc R U . . .
C38 C 0.3112(3) 0.756(5) 0.242(3) 0.026(8) Uani 1 1 d D U . . .
H38A H 0.313831 0.850925 0.179190 0.031 Uiso 1 1 calc R U . . .
H38B H 0.309767 0.656928 0.180179 0.031 Uiso 1 1 calc R U . . .
C17 C 0.3440(3) 1.229(5) 0.446(3) 0.026(8) Uani 1 1 d D U . . .
H17A H 0.345188 1.329480 0.506165 0.031 Uiso 1 1 calc R U . . .
H17B H 0.343225 1.133571 0.511972 0.031 Uiso 1 1 calc R U . . .
C41 C 0.3634(3) 0.707(5) 0.371(3) 0.030(8) Uani 1 1 d D U . . .
H41A H 0.363513 0.803724 0.436787 0.036 Uiso 1 1 calc R U . . .
H41B H 0.362046 0.607578 0.431463 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1192(3) 1.144(5) 0.329(3) 0.031(8) Uani 1 1 d D U . . .
H7A H 0.118563 1.251416 0.278638 0.037 Uiso 1 1 calc R U . . .
H7B H 0.118126 1.056648 0.254647 0.037 Uiso 1 1 calc R U . . .
C43 C 0.3992(3) 0.693(5) 0.401(3) 0.031(8) Uani 1 1 d D U . . .
H43A H 0.397965 0.596574 0.465454 0.037 Uiso 1 1 calc R U . . .
H43B H 0.399302 0.793333 0.461648 0.037 Uiso 1 1 calc R U . . .
C37 C 0.2929(3) 0.786(4) 0.321(3) 0.020(7) Uani 1 1 d D U . . .
H37A H 0.294394 0.884141 0.383221 0.024 Uiso 1 1 calc R U . . .
H37B H 0.290197 0.690279 0.382385 0.024 Uiso 1 1 calc R U . . .
C19 C 0.3800(3) 1.204(5) 0.444(3) 0.028(8) Uani 1 1 d D U . . .
H19A H 0.380820 1.303606 0.504879 0.034 Uiso 1 1 calc R U . . .
H19B H 0.379436 1.107622 0.508793 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3616(3) 1.212(5) 0.356(3) 0.026(8) Uani 1 1 d D U . . .
H18A H 0.360390 1.110269 0.297565 0.031 Uiso 1 1 calc R U . . .
H18B H 0.362124 1.306133 0.289189 0.031 Uiso 1 1 calc R U . . .
C15 C 0.3081(3) 1.260(5) 0.447(3) 0.032(8) Uani 1 1 d D U . . .
H15A H 0.306864 1.161631 0.509373 0.039 Uiso 1 1 calc R U . . .
H15B H 0.309869 1.356530 0.511140 0.039 Uiso 1 1 calc R U . . .
C45 C 0.4352(3) 0.674(5) 0.420(3) 0.027(8) Uani 1 1 d D U . . .
H45A H 0.435563 0.773856 0.481442 0.033 Uiso 1 1 calc R U . . .
H45B H 0.434405 0.576984 0.483388 0.033 Uiso 1 1 calc R U . . .
C42 C 0.3822(3) 0.699(5) 0.297(3) 0.027(8) Uani 1 1 d D U . . .
H42A H 0.383421 0.796741 0.234081 0.032 Uiso 1 1 calc R U . . .
H42B H 0.382383 0.600111 0.234987 0.032 Uiso 1 1 calc R U . . .
C6 C 0.1024(3) 1.130(6) 0.427(3) 0.040(10) Uani 1 1 d D U . . .
H6A H 0.103136 1.219465 0.500027 0.048 Uiso 1 1 calc R U . . .
H6B H 0.102997 1.023861 0.478912 0.048 Uiso 1 1 calc R U . . .
C16 C 0.3256(3) 1.240(5) 0.357(3) 0.030(8) Uani 1 1 d D U . . .
H16A H 0.326441 1.334270 0.290307 0.037 Uiso 1 1 calc R U . . .
H16B H 0.324299 1.138601 0.298379 0.037 Uiso 1 1 calc R U . . .
C5 C 0.0837(4) 1.143(6) 0.344(4) 0.044(10) Uani 1 1 d D U . . .
H5A H 0.083024 1.053334 0.271991 0.053 Uiso 1 1 calc R U . . .
H5B H 0.083252 1.248799 0.291867 0.053 Uiso 1 1 calc R U . . .
C36 C 0.2278(3) 0.569(3) 0.334(3) 0.014(6) Uani 1 1 d D U . . .
H36A H 0.237131 0.571215 0.257253 0.017 Uiso 1 1 calc R U . . .
H36B H 0.227851 0.457287 0.376859 0.017 Uiso 1 1 calc R U . . .
C29 C 0.1013(3) 0.642(6) 0.341(4) 0.043(10) Uani 1 1 d D U . . .
H29A H 0.100914 0.748863 0.289580 0.052 Uiso 1 1 calc R U . . .
H29B H 0.100439 0.553105 0.268911 0.052 Uiso 1 1 calc R U . . .
C28 C 0.0847(4) 0.631(6) 0.441(4) 0.044(10) Uani 1 1 d D U . . .
H28A H 0.085398 0.722638 0.511525 0.053 Uiso 1 1 calc R U . . .
H28B H 0.085379 0.526393 0.495263 0.053 Uiso 1 1 calc R U . . .
C44 C 0.4177(3) 0.681(5) 0.322(3) 0.025(7) Uani 1 1 d D U . . .
H44A H 0.417333 0.580963 0.260736 0.030 Uiso 1 1 calc R U . . .
H44B H 0.418665 0.777308 0.256900 0.030 Uiso 1 1 calc R U . . .
C22 C 0.4335(3) 1.177(5) 0.366(3) 0.040(9) Uani 1 1 d D U . . .
H22A H 0.432460 1.080079 0.300995 0.048 Uiso 1 1 calc R U . . .
H22B H 0.434039 1.276098 0.304160 0.048 Uiso 1 1 calc R U . . .
C21 C 0.4157(3) 1.186(5) 0.454(3) 0.031(8) Uani 1 1 d D U . . .
H21A H 0.416217 1.285766 0.514963 0.037 Uiso 1 1 calc R U . . .
H21B H 0.415147 1.088896 0.517807 0.037 Uiso 1 1 calc R U . . .
C23 C 0.4519(4) 1.164(6) 0.452(4) 0.044(10) Uani 1 1 d D U . . .
H23A H 0.451504 1.063350 0.512605 0.053 Uiso 1 1 calc R U . . .
H23B H 0.452944 1.259644 0.517601 0.053 Uiso 1 1 calc R U . . .
C13 C 0.2708(5) 1.295(4) 0.431(4) 0.049(11) Uani 1 1 d D U . . .
H13A H 0.260872 1.313598 0.356532 0.059 Uiso 1 1 calc R U . . .
H13B H 0.270800 1.390602 0.497713 0.059 Uiso 1 1 calc R U . . .
C20 C 0.3979(3) 1.192(6) 0.358(3) 0.042(10) Uani 1 1 d D U . . .
H20A H 0.398672 1.287584 0.292894 0.051 Uiso 1 1 calc R U . . .
H20B H 0.397391 1.091048 0.298119 0.051 Uiso 1 1 calc R U . . .
C27 C 0.0659(4) 0.640(6) 0.358(4) 0.045(10) Uani 1 1 d D U . . .
H27A H 0.065418 0.744139 0.303041 0.054 Uiso 1 1 calc R U . . .
H27B H 0.065271 0.548043 0.288551 0.054 Uiso 1 1 calc R U . . .
C26 C 0.0488(4) 0.631(6) 0.454(4) 0.055(12) Uani 1 1 d D U . . .
H26A H 0.048771 0.730250 0.516115 0.066 Uiso 1 1 calc R U . . .
H26B H 0.050109 0.534063 0.517123 0.066 Uiso 1 1 calc R U . . .
C4 C 0.0665(4) 1.131(6) 0.439(4) 0.044(10) Uani 1 1 d D U . . .
H4A H 0.066951 1.026411 0.493096 0.053 Uiso 1 1 calc R U . . .
H4B H 0.066846 1.222493 0.509510 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2898(4) 1.282(6) 0.360(4) 0.045(10) Uani 1 1 d D U . . .
H14A H 0.291309 1.383196 0.301694 0.054 Uiso 1 1 calc R U . . .
H14B H 0.288955 1.189069 0.291820 0.054 Uiso 1 1 calc R U . . .
C3 C 0.0480(4) 1.140(7) 0.353(4) 0.057(12) Uani 1 1 d D U . . .
H3A H 0.047959 1.239877 0.291990 0.069 Uiso 1 1 calc R U . . .
H3B H 0.047133 1.043174 0.287609 0.069 Uiso 1 1 calc R U . . .
C46 C 0.4531(3) 0.665(6) 0.334(3) 0.041(10) Uani 1 1 d D U . . .
H46A H 0.453515 0.759570 0.267068 0.049 Uiso 1 1 calc R U . . .
H46B H 0.452921 0.562955 0.275815 0.049 Uiso 1 1 calc R U . . .
C47 C 0.4709(4) 0.666(6) 0.429(4) 0.042(10) Uani 1 1 d D U . . .
H47A H 0.471384 0.770506 0.484305 0.051 Uiso 1 1 calc R U . . .
H47B H 0.470245 0.574745 0.499177 0.051 Uiso 1 1 calc R U . . .
C24 C 0.4694(5) 1.157(6) 0.361(4) 0.050(11) Uani 1 1 d D U . . .
H24A H 0.470048 1.256467 0.301529 0.074 Uiso 1 1 calc R U . . .
H24B H 0.468732 1.059759 0.297920 0.074 Uiso 1 1 calc R U . . .
H24C H 0.480553 1.149609 0.423526 0.074 Uiso 1 1 calc R U . . .
C2 C 0.0307(4) 1.143(6) 0.446(4) 0.042(10) Uani 1 1 d D U . . .
H2A H 0.030873 1.243944 0.505544 0.050 Uiso 1 1 calc R U . . .
H2B H 0.031123 1.047017 0.512663 0.050 Uiso 1 1 calc R U . . .
C25 C 0.0298(5) 0.621(6) 0.374(5) 0.051(11) Uani 1 1 d D U . . .
H25A H 0.029642 0.696486 0.291996 0.077 Uiso 1 1 calc R U . . .
H25B H 0.019822 0.651920 0.439942 0.077 Uiso 1 1 calc R U . . .
H25C H 0.027685 0.508210 0.340250 0.077 Uiso 1 1 calc R U . . .
C1 C 0.0124(6) 1.137(7) 0.357(6) 0.069(14) Uani 1 1 d D U . . .
H1A H 0.012853 1.044811 0.288940 0.104 Uiso 1 1 calc R U . . .
H1B H 0.010801 1.240256 0.304156 0.104 Uiso 1 1 calc R U . . .
H1C H 0.001831 1.121199 0.421125 0.104 Uiso 1 1 calc R U . . .
C48 C 0.4891(5) 0.649(7) 0.347(5) 0.068(14) Uani 1 1 d D U . . .
H48A H 0.489560 0.734688 0.272113 0.102 Uiso 1 1 calc R U . . .
H48B H 0.489574 0.540464 0.301339 0.102 Uiso 1 1 calc R U . . .
H48C H 0.499858 0.662203 0.413192 0.102 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 S2 2.417(9) . ?
Sn1 S3 2.425(9) . ?
Sn1 S1 2.432(8) . ?
Sn1 S4 2.413(9) . ?
S2 C13 1.86(2) . ?
S3 C36 1.87(2) . ?
S1 C12 1.86(2) . ?
S4 C37 1.86(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.533(10) . ?
C10 C9 1.531(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.532(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.533(10) . ?
C35 C36 1.535(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.530(10) . ?
C32 C33 1.528(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.530(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.531(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.529(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.530(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.530(10) . ?
C40 C41 1.530(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.531(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.530(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.529(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.533(10) . ?
C17 C16 1.534(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.529(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.529(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.531(10) . ?
C43 C44 1.532(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.531(10) . ?
C19 C20 1.529(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.533(10) . ?
C15 C14 1.530(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.531(10) . ?
C45 C46 1.530(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.531(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.531(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.529(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.530(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.529(10) . ?
C22 C23 1.529(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.530(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.529(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.528(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.530(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.531(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.530(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.529(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.530(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.530(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.530(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Sn1 S3 104.9(3) . . ?
S2 Sn1 S1 108.0(3) . . ?
S3 Sn1 S1 110.3(3) . . ?
S4 Sn1 S2 110.5(3) . . ?
S4 Sn1 S3 109.5(4) . . ?
S4 Sn1 S1 113.2(3) . . ?
C13 S2 Sn1 101.0(15) . . ?
C36 S3 Sn1 104.6(10) . . ?
C12 S1 Sn1 98.9(9) . . ?
C37 S4 Sn1 100.2(9) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C9 C10 C11 111.3(18) . . ?
C10 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 C10 108.4(17) . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H35A C35 H35B 107.4 . . ?
C34 C35 H35A 108.3 . . ?
C34 C35 H35B 108.3 . . ?
C34 C35 C36 116(2) . . ?
C36 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
H32A C32 H32B 107.9 . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C33 C32 C31 112(2) . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C30 C31 C32 113(2) . . ?
C30 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
S1 C12 H12A 110.0 . . ?
S1 C12 H12B 110.0 . . ?
C11 C12 S1 108.4(15) . . ?
C11 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C32 C33 H33A 107.4 . . ?
C32 C33 H33B 107.4 . . ?
C32 C33 C34 120(2) . . ?
H33A C33 H33B 106.9 . . ?
C34 C33 H33A 107.4 . . ?
C34 C33 H33B 107.4 . . ?
C35 C34 H34A 107.9 . . ?
C35 C34 H34B 107.9 . . ?
C33 C34 C35 117(2) . . ?
C33 C34 H34A 107.9 . . ?
C33 C34 H34B 107.9 . . ?
H34A C34 H34B 107.2 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C8 C9 C10 114.4(19) . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C9 C8 C7 114(2) . . ?
H8A C8 H8B 107.7 . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C39 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
C39 C40 C41 114(2) . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C40 C39 C38 111.3(19) . . ?
H39A C39 H39B 108.0 . . ?
C38 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C31 C30 C29 113(2) . . ?
H30A C30 H30B 107.8 . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C37 C38 C39 111.3(18) . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C18 C17 C16 114(2) . . ?
C16 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
C40 C41 H41A 108.5 . . ?
C40 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C42 C41 C40 115(2) . . ?
C42 C41 H41A 108.5 . . ?
C42 C41 H41B 108.5 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C6 C7 C8 115(2) . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H43A C43 H43B 107.9 . . ?
C42 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
C42 C43 C44 112(2) . . ?
C44 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
S4 C37 H37A 109.5 . . ?
S4 C37 H37B 109.5 . . ?
C38 C37 S4 110.8(16) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
C18 C19 H19A 108.1 . . ?
C18 C19 H19B 108.1 . . ?
C20 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
C20 C19 C18 117(2) . . ?
C17 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C19 C18 C17 115(2) . . ?
C19 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C14 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
C14 C15 C16 115(2) . . ?
H45A C45 H45B 107.9 . . ?
C44 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
C46 C45 C44 112(2) . . ?
C41 C42 C43 114(2) . . ?
C41 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
C43 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C7 C6 C5 112(2) . . ?
H6A C6 H6B 107.9 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C15 C16 C17 114(2) . . ?
C15 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C6 C5 C4 114(2) . . ?
H5A C5 H5B 107.6 . . ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
S3 C36 H36A 109.4 . . ?
S3 C36 H36B 109.4 . . ?
C35 C36 S3 111.0(19) . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C28 C29 C30 112(2) . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C29 C28 C27 112(2) . . ?
H28A C28 H28B 107.9 . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C43 C44 H44A 108.6 . . ?
C43 C44 H44B 108.6 . . ?
C45 C44 C43 115(2) . . ?
C45 C44 H44A 108.6 . . ?
C45 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
H22A C22 H22B 107.4 . . ?
C21 C22 H22A 108.3 . . ?
C21 C22 H22B 108.3 . . ?
C23 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
C23 C22 C21 116(2) . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C22 C21 C20 112(2) . . ?
H21A C21 H21B 107.9 . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C22 C23 C24 114(3) . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
S2 C13 H13A 109.7 . . ?
S2 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 S2 110(2) . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C19 C20 C21 113(2) . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C26 C27 C28 114(3) . . ?
C26 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
C27 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
C27 C26 C25 116(3) . . ?
H26A C26 H26B 107.4 . . ?
C25 C26 H26A 108.3 . . ?
C25 C26 H26B 108.3 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C3 C4 C5 113(2) . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C15 C14 H14A 106.7 . . ?
C15 C14 H14B 106.7 . . ?
C13 C14 C15 122(3) . . ?
C13 C14 H14A 106.7 . . ?
C13 C14 H14B 106.7 . . ?
H14A C14 H14B 106.6 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C2 C3 C4 114(3) . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C45 C46 H46A 108.9 . . ?
C45 C46 H46B 108.9 . . ?
C45 C46 C47 113(2) . . ?
H46A C46 H46B 107.7 . . ?
C47 C46 H46A 108.9 . . ?
C47 C46 H46B 108.9 . . ?
C46 C47 H47A 108.7 . . ?
C46 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C48 C47 C46 114(3) . . ?
C48 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C3 C2 C1 112(3) . . ?
H2A C2 H2B 107.9 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 S2 C13 C14 -89(3) . . . . ?
Sn1 S3 C36 C35 -90(2) . . . . ?
Sn1 S1 C12 C11 -152(2) . . . . ?
Sn1 S4 C37 C38 -164(2) . . . . ?
S2 C13 C14 C15 -61(5) . . . . ?
C10 C11 C12 S1 179(2) . . . . ?
C10 C9 C8 C7 -180(3) . . . . ?
C11 C10 C9 C8 178(3) . . . . ?
C32 C31 C30 C29 -180(3) . . . . ?
C32 C33 C34 C35 178(4) . . . . ?
C31 C32 C33 C34 -176(3) . . . . ?
C31 C30 C29 C28 180(3) . . . . ?
C33 C32 C31 C30 179(3) . . . . ?
C34 C35 C36 S3 -60(4) . . . . ?
C9 C10 C11 C12 -178(3) . . . . ?
C9 C8 C7 C6 179(3) . . . . ?
C8 C7 C6 C5 -179(3) . . . . ?
C40 C39 C38 C37 -173(3) . . . . ?
C40 C41 C42 C43 178(3) . . . . ?
C39 C40 C41 C42 -179(3) . . . . ?
C39 C38 C37 S4 179(2) . . . . ?
C30 C29 C28 C27 -178(4) . . . . ?
C41 C40 C39 C38 176(3) . . . . ?
C7 C6 C5 C4 -180(4) . . . . ?
C18 C17 C16 C15 -179(3) . . . . ?
C18 C19 C20 C21 179(3) . . . . ?
C45 C46 C47 C48 177(4) . . . . ?
C42 C43 C44 C45 180(3) . . . . ?
C6 C5 C4 C3 -179(4) . . . . ?
C16 C17 C18 C19 179(3) . . . . ?
C16 C15 C14 C13 177(4) . . . . ?
C5 C4 C3 C2 -175(4) . . . . ?
C36 C35 C34 C33 -176(3) . . . . ?
C29 C28 C27 C26 -179(4) . . . . ?
C28 C27 C26 C25 -174(4) . . . . ?
C44 C43 C42 C41 179(3) . . . . ?
C44 C45 C46 C47 177(3) . . . . ?
C22 C21 C20 C19 -179(3) . . . . ?
C21 C22 C23 C24 -179(4) . . . . ?
C23 C22 C21 C20 -178(4) . . . . ?
C20 C19 C18 C17 -178(3) . . . . ?
C4 C3 C2 C1 -175(4) . . . . ?
C14 C15 C16 C17 176(3) . . . . ?
C46 C45 C44 C43 -179(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3/EtOH'
####################################################################### 
# 
# 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_cu_1228_9_0ma
_database_code_depnum_ccdc_archive 'CCDC 2259959'
loop_
_audit_author_name
_audit_author_address
'Junli Wang'
;Jiangsu University
China
;
_audit_update_record             
;
2023-05-01 deposited with the CCDC.	2023-10-04 downloaded from the CCDC.
;
_audit_creation_date             2022-12-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Tin(IV) tetradecanethiolate'
_chemical_formula_moiety         'C56 H116 S4 Sn'
_chemical_formula_sum            'C56 H116 S4 Sn'
_chemical_formula_weight         1036.41
_chemical_melting_point          321
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   81.184(4)
_cell_length_b                   7.8878(4)
_cell_length_c                   9.2530(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.1170(10)
_cell_angle_gamma                90
_cell_volume                     5924.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      74.63
_cell_measurement_theta_min      4.36
_shelx_estimated_absorpt_T_max   0.636
_shelx_estimated_absorpt_T_min   0.436
_exptl_absorpt_coefficient_mu    4.969
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1173 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.1009.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       101
_diffrn_reflns_limit_h_min       -99
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            46808
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.675
_diffrn_reflns_theta_min         1.633
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11454
_reflns_number_total             12081
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.466
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         12081
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.186
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0907P)²+4.1002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1673
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C006(H00A,H00B), C007(H00C,H00D), C008(H00E,H00F), C009(H00G,H00H), C00A(H00I,
 H00J), C00B(H00K,H00L), C00C(H00M,H00N), C00D(H00O,H00P), C00E(H00Q,H00R),
 C00F(H00S,H00T), C00G(H00U,H00V), C00H(H00W,H00X), C00I(H00Y,H), C00J(H00Z,HA),
  C00K(H00,HB), C00L(H1,HC), C00M(H2,HD), C00N(H3,HE), C00O(H4,HF), C00P(H5,HG),
  C00Q(H6,HH), C00R(H7,HI), C00S(H8,HJ), C00T(H9,HK), C00U(H10,HL), C00V(H11,
 HM), C00W(H12,HN), C00X(H13,HO), C00Y(H14,HP), C00Z(H15,HQ), C010(H01A,H01B),
 C011(H01C,H01D), C012(H01E,H01F), C013(H01G,H01H), C014(H01I,H01J), C015(H01K,
 H01L), C016(H01M,H01N), C017(H01O,H01P), C018(H01Q,H01R), C019(H01S,H01T),
 C01A(H01U,H01V), C01B(H01W,H01X), C01C(H01Y,HR), C01D(H01Z,HS), C01E(H01,HT),
 C01F(H16,HU), C01G(H17,HV), C01H(H18,HW), C01I(H19,HX), C01J(H20,HY), C01K(H21,
 HZ), C01L(H22,H27)
2.b Idealised Me refined as rotating group:
 C01M(H23,H28,H29), C01N(H24,H30,H31), C01O(H25,H32,H33), C01P(H26,H34,H35)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn01 Sn 0.74963(2) 0.44059(3) 0.63427(3) 0.04634(11) Uani 1 1 d . . . . .
S002 S 0.76347(2) 0.22416(12) 0.50364(10) 0.0502(2) Uani 1 1 d . . . . .
S003 S 0.76933(2) 0.61769(13) 0.75984(10) 0.0509(2) Uani 1 1 d . . . . .
S004 S 0.72985(2) 0.31683(12) 0.79150(10) 0.0501(2) Uani 1 1 d . . . . .
S005 S 0.73585(2) 0.60533(14) 0.45208(10) 0.0524(2) Uani 1 1 d . . . . .
C006 C 0.76986(5) 0.0769(5) 0.6478(4) 0.0501(8) Uani 1 1 d . . . . .
H00A H 0.761583 0.079695 0.724890 0.060 Uiso 1 1 calc R U . . .
H00B H 0.770039 -0.039622 0.607986 0.060 Uiso 1 1 calc R U . . .
C007 C 0.78604(4) 0.6083(5) 0.6294(4) 0.0515(8) Uani 1 1 d . . . . .
H00C H 0.785872 0.496883 0.580152 0.062 Uiso 1 1 calc R U . . .
H00D H 0.784373 0.697427 0.555186 0.062 Uiso 1 1 calc R U . . .
C008 C 0.78671(4) 0.1169(5) 0.7140(4) 0.0516(8) Uani 1 1 d . . . . .
H00E H 0.788889 0.036690 0.794405 0.062 Uiso 1 1 calc R U . . .
H00F H 0.786365 0.232346 0.755754 0.062 Uiso 1 1 calc R U . . .
C009 C 0.80105(4) 0.1079(6) 0.6102(4) 0.0518(8) Uani 1 1 d . . . . .
H00G H 0.801027 -0.004455 0.562612 0.062 Uiso 1 1 calc R U . . .
H00H H 0.799495 0.195067 0.534202 0.062 Uiso 1 1 calc R U . . .
C00A C 0.69703(4) 0.2543(5) 0.7398(4) 0.0508(8) Uani 1 1 d . . . . .
H00I H 0.695171 0.352347 0.804244 0.061 Uiso 1 1 calc R U . . .
H00J H 0.698010 0.151620 0.800964 0.061 Uiso 1 1 calc R U . . .
C00B C 0.81686(4) 0.6242(5) 0.6013(4) 0.0529(8) Uani 1 1 d . . . . .
H00K H 0.815634 0.714896 0.527930 0.063 Uiso 1 1 calc R U . . .
H00L H 0.816521 0.513916 0.550335 0.063 Uiso 1 1 calc R U . . .
C00C C 0.68336(4) 0.7388(5) 0.6318(4) 0.0526(8) Uani 1 1 d . . . . .
H00M H 0.684319 0.636735 0.693631 0.063 Uiso 1 1 calc R U . . .
H00N H 0.682566 0.838385 0.696454 0.063 Uiso 1 1 calc R U . . .
C00D C 0.71303(4) 0.2803(5) 0.6603(4) 0.0507(8) Uani 1 1 d . . . . .
H00O H 0.711960 0.378987 0.594662 0.061 Uiso 1 1 calc R U . . .
H00P H 0.715450 0.178934 0.601391 0.061 Uiso 1 1 calc R U . . .
C00E C 0.83232(5) 0.1270(6) 0.5853(4) 0.0541(8) Uani 1 1 d . . . . .
H00Q H 0.831207 0.217320 0.511448 0.065 Uiso 1 1 calc R U . . .
H00R H 0.832187 0.016484 0.534490 0.065 Uiso 1 1 calc R U . . .
C00F C 0.63610(5) 0.7036(6) 0.5436(5) 0.0579(9) Uani 1 1 d . . . . .
H00S H 0.635331 0.804608 0.480352 0.069 Uiso 1 1 calc R U . . .
H00T H 0.636462 0.602302 0.480635 0.069 Uiso 1 1 calc R U . . .
C00G C 0.80249(4) 0.6336(5) 0.7048(4) 0.0519(8) Uani 1 1 d . . . . .
H00U H 0.803943 0.545781 0.780356 0.062 Uiso 1 1 calc R U . . .
H00V H 0.802589 0.745650 0.753066 0.062 Uiso 1 1 calc R U . . .
C00H C 0.71443(4) 0.7758(5) 0.6398(4) 0.0514(8) Uani 1 1 d . . . . .
H00W H 0.713080 0.877390 0.701210 0.062 Uiso 1 1 calc R U . . .
H00X H 0.715384 0.676302 0.704619 0.062 Uiso 1 1 calc R U . . .
C00I C 0.81767(4) 0.1355(6) 0.6858(4) 0.0540(8) Uani 1 1 d . . . . .
H00Y H 0.819125 0.048695 0.762179 0.065 Uiso 1 1 calc R U . . .
H H 0.817619 0.247921 0.733392 0.065 Uiso 1 1 calc R U . . .
C00J C 0.66597(4) 0.2204(6) 0.7148(4) 0.0540(8) Uani 1 1 d . . . . .
H00Z H 0.664737 0.320167 0.778564 0.065 Uiso 1 1 calc R U . . .
HA H 0.666294 0.118160 0.776881 0.065 Uiso 1 1 calc R U . . .
C00K C 0.84823(4) 0.6332(6) 0.5784(4) 0.0546(9) Uani 1 1 d . . . . .
H00 H 0.847296 0.724815 0.505521 0.065 Uiso 1 1 calc R U . . .
HB H 0.847882 0.523479 0.526517 0.065 Uiso 1 1 calc R U . . .
C00L C 0.66753(5) 0.7261(6) 0.5422(4) 0.0560(9) Uani 1 1 d . . . . .
H1 H 0.668161 0.625175 0.478927 0.067 Uiso 1 1 calc R U . . .
HC H 0.666593 0.827216 0.479141 0.067 Uiso 1 1 calc R U . . .
C00M C 0.73040(5) 0.7934(5) 0.5571(4) 0.0539(8) Uani 1 1 d . . . . .
H2 H 0.739480 0.818138 0.626905 0.065 Uiso 1 1 calc R U . . .
HD H 0.729379 0.891396 0.490723 0.065 Uiso 1 1 calc R U . . .
C00N C 0.69896(4) 0.7551(6) 0.5445(4) 0.0532(8) Uani 1 1 d . . . . .
H3 H 0.697903 0.854348 0.479520 0.064 Uiso 1 1 calc R U . . .
HE H 0.700162 0.652893 0.483560 0.064 Uiso 1 1 calc R U . . .
C00O C 0.63476(4) 0.1989(6) 0.6921(5) 0.0562(9) Uani 1 1 d . . . . .
H4 H 0.633840 0.298416 0.756643 0.067 Uiso 1 1 calc R U . . .
HF H 0.634876 0.096112 0.753584 0.067 Uiso 1 1 calc R U . . .
C00P C 0.68225(4) 0.2347(6) 0.6370(4) 0.0517(8) Uani 1 1 d . . . . .
H5 H 0.681769 0.333730 0.571266 0.062 Uiso 1 1 calc R U . . .
HG H 0.683801 0.132138 0.577111 0.062 Uiso 1 1 calc R U . . .
C00Q C 0.65098(4) 0.2095(6) 0.6136(4) 0.0542(9) Uani 1 1 d . . . . .
H6 H 0.650772 0.310475 0.550071 0.065 Uiso 1 1 calc R U . . .
HH H 0.652081 0.108215 0.551258 0.065 Uiso 1 1 calc R U . . .
C00R C 0.60471(5) 0.6884(6) 0.5452(5) 0.0591(9) Uani 1 1 d . . . . .
H7 H 0.604096 0.790054 0.482536 0.071 Uiso 1 1 calc R U . . .
HI H 0.604916 0.587617 0.481481 0.071 Uiso 1 1 calc R U . . .
C00S C 0.84880(4) 0.1477(6) 0.6660(4) 0.0544(9) Uani 1 1 d . . . . .
H8 H 0.849765 0.058539 0.740969 0.065 Uiso 1 1 calc R U . . .
HJ H 0.848934 0.258877 0.715625 0.065 Uiso 1 1 calc R U . . .
C00T C 0.83362(4) 0.6435(6) 0.6792(4) 0.0537(8) Uani 1 1 d . . . . .
H9 H 0.833927 0.754099 0.729738 0.064 Uiso 1 1 calc R U . . .
HK H 0.834746 0.553448 0.753259 0.064 Uiso 1 1 calc R U . . .
C00U C 0.60354(4) 0.1842(6) 0.6732(4) 0.0558(9) Uani 1 1 d . . . . .
H10 H 0.602826 0.284056 0.737600 0.067 Uiso 1 1 calc R U . . .
HL H 0.603666 0.081656 0.734978 0.067 Uiso 1 1 calc R U . . .
C00V C 0.58822(4) 0.1792(6) 0.5754(5) 0.0564(9) Uani 1 1 d . . . . .
H11 H 0.588075 0.281308 0.513155 0.068 Uiso 1 1 calc R U . . .
HM H 0.588819 0.078682 0.511708 0.068 Uiso 1 1 calc R U . . .
C00W C 0.61965(4) 0.1928(6) 0.5923(4) 0.0556(9) Uani 1 1 d . . . . .
H12 H 0.619547 0.294994 0.530180 0.067 Uiso 1 1 calc R U . . .
HN H 0.620457 0.092457 0.528609 0.067 Uiso 1 1 calc R U . . .
C00X C 0.57334(5) 0.6757(6) 0.5452(5) 0.0594(9) Uani 1 1 d . . . . .
H13 H 0.572825 0.777310 0.482396 0.071 Uiso 1 1 calc R U . . .
HO H 0.573513 0.574709 0.481768 0.071 Uiso 1 1 calc R U . . .
C00Y C 0.86372(5) 0.1369(6) 0.5681(5) 0.0558(9) Uani 1 1 d . . . . .
H14 H 0.863432 0.027248 0.515978 0.067 Uiso 1 1 calc R U . . .
HP H 0.862999 0.228550 0.495172 0.067 Uiso 1 1 calc R U . . .
C00Z C 0.91112(4) 0.6434(6) 0.5528(5) 0.0573(9) Uani 1 1 d . . . . .
H15 H 0.910850 0.535945 0.497485 0.069 Uiso 1 1 calc R U . . .
HQ H 0.910743 0.737977 0.482538 0.069 Uiso 1 1 calc R U . . .
C010 C 0.55670(5) 0.1679(6) 0.5640(5) 0.0585(9) Uani 1 1 d . . . . .
H01A H 0.556489 0.269301 0.500972 0.070 Uiso 1 1 calc R U . . .
H01B H 0.557022 0.066590 0.500919 0.070 Uiso 1 1 calc R U . . .
C011 C 0.65211(4) 0.7131(6) 0.6323(4) 0.0552(9) Uani 1 1 d . . . . .
H01C H 0.651630 0.812960 0.696985 0.066 Uiso 1 1 calc R U . . .
H01D H 0.652987 0.610882 0.694046 0.066 Uiso 1 1 calc R U . . .
C012 C 0.62079(5) 0.6946(6) 0.6340(5) 0.0574(9) Uani 1 1 d . . . . .
H01E H 0.620546 0.794788 0.698426 0.069 Uiso 1 1 calc R U . . .
H01F H 0.621464 0.592396 0.695975 0.069 Uiso 1 1 calc R U . . .
C013 C 0.86476(4) 0.6496(6) 0.6598(4) 0.0557(9) Uani 1 1 d . . . . .
H01G H 0.865025 0.759143 0.711979 0.067 Uiso 1 1 calc R U . . .
H01H H 0.865622 0.557993 0.732765 0.067 Uiso 1 1 calc R U . . .
C014 C 0.92723(4) 0.6528(6) 0.6399(5) 0.0569(9) Uani 1 1 d . . . . .
H01I H 0.927553 0.557957 0.709892 0.068 Uiso 1 1 calc R U . . .
H01J H 0.927391 0.759853 0.695763 0.068 Uiso 1 1 calc R U . . .
C015 C 0.89513(5) 0.1418(6) 0.5556(5) 0.0568(9) Uani 1 1 d . . . . .
H01K H 0.894583 0.234703 0.483748 0.068 Uiso 1 1 calc R U . . .
H01L H 0.894860 0.033082 0.502224 0.068 Uiso 1 1 calc R U . . .
C016 C 0.87960(4) 0.6400(6) 0.5620(5) 0.0558(9) Uani 1 1 d . . . . .
H01M H 0.878972 0.733472 0.490727 0.067 Uiso 1 1 calc R U . . .
H01N H 0.879274 0.531609 0.508158 0.067 Uiso 1 1 calc R U . . .
C017 C 0.88010(5) 0.1520(6) 0.6514(5) 0.0561(9) Uani 1 1 d . . . . .
H01O H 0.880334 0.261454 0.703721 0.067 Uiso 1 1 calc R U . . .
H01P H 0.880785 0.060252 0.724240 0.067 Uiso 1 1 calc R U . . .
C018 C 0.91142(5) 0.1546(6) 0.6410(5) 0.0572(9) Uani 1 1 d . . . . .
H01Q H 0.911665 0.263352 0.694368 0.069 Uiso 1 1 calc R U . . .
H01R H 0.911929 0.061843 0.713035 0.069 Uiso 1 1 calc R U . . .
C019 C 0.92656(5) 0.1443(6) 0.5465(5) 0.0584(9) Uani 1 1 d . . . . .
H01S H 0.926153 0.037140 0.490911 0.070 Uiso 1 1 calc R U . . .
H01T H 0.926237 0.239164 0.476436 0.070 Uiso 1 1 calc R U . . .
C01A C 0.52523(5) 0.1599(7) 0.5581(5) 0.0653(11) Uani 1 1 d . . . . .
H01U H 0.525408 0.059361 0.494042 0.078 Uiso 1 1 calc R U . . .
H01V H 0.524820 0.262191 0.496103 0.078 Uiso 1 1 calc R U . . .
C01B C 0.89593(5) 0.6523(6) 0.6470(5) 0.0574(9) Uani 1 1 d . . . . .
H01W H 0.896158 0.760616 0.701130 0.069 Uiso 1 1 calc R U . . .
H01X H 0.896464 0.559016 0.718480 0.069 Uiso 1 1 calc R U . . .
C01C C 0.94267(5) 0.6451(6) 0.5486(5) 0.0584(9) Uani 1 1 d . . . . .
H01Y H 0.942507 0.538870 0.491650 0.070 Uiso 1 1 calc R U . . .
HR H 0.942519 0.741191 0.479729 0.070 Uiso 1 1 calc R U . . .
C01D C 0.94270(5) 0.1518(6) 0.6322(5) 0.0597(9) Uani 1 1 d . . . . .
H01Z H 0.942955 0.057767 0.703031 0.072 Uiso 1 1 calc R U . . .
HS H 0.943151 0.259585 0.686912 0.072 Uiso 1 1 calc R U . . .
C01E C 0.57229(4) 0.1721(6) 0.6588(5) 0.0565(9) Uani 1 1 d . . . . .
H01 H 0.571798 0.272303 0.723033 0.068 Uiso 1 1 calc R U . . .
HT H 0.572493 0.069888 0.720891 0.068 Uiso 1 1 calc R U . . .
C01F C 0.95846(5) 0.6521(6) 0.6386(5) 0.0606(10) Uani 1 1 d . . . . .
H16 H 0.958605 0.555412 0.706803 0.073 Uiso 1 1 calc R U . . .
HU H 0.958502 0.757679 0.696463 0.073 Uiso 1 1 calc R U . . .
C01G C 0.54209(5) 0.6603(7) 0.5449(5) 0.0659(11) Uani 1 1 d . . . . .
H17 H 0.542432 0.557952 0.483052 0.079 Uiso 1 1 calc R U . . .
HV H 0.541449 0.760543 0.480674 0.079 Uiso 1 1 calc R U . . .
C01H C 0.54100(5) 0.1634(6) 0.6507(5) 0.0576(9) Uani 1 1 d . . . . .
H18 H 0.540761 0.264357 0.714243 0.069 Uiso 1 1 calc R U . . .
HW H 0.541247 0.061789 0.713540 0.069 Uiso 1 1 calc R U . . .
C01I C 0.58933(5) 0.6811(6) 0.6356(5) 0.0576(9) Uani 1 1 d . . . . .
H19 H 0.589115 0.781600 0.699554 0.069 Uiso 1 1 calc R U . . .
HX H 0.589882 0.579049 0.697819 0.069 Uiso 1 1 calc R U . . .
C01J C 0.55792(5) 0.6697(6) 0.6360(5) 0.0594(9) Uani 1 1 d . . . . .
H20 H 0.557574 0.772191 0.697674 0.071 Uiso 1 1 calc R U . . .
HY H 0.558527 0.569646 0.700457 0.071 Uiso 1 1 calc R U . . .
C01K C 0.95785(5) 0.1396(7) 0.5383(5) 0.0657(11) Uani 1 1 d . . . . .
H21 H 0.957759 0.235326 0.469045 0.079 Uiso 1 1 calc R U . . .
HZ H 0.957280 0.033165 0.481722 0.079 Uiso 1 1 calc R U . . .
C01L C 0.97408(5) 0.6465(7) 0.5498(6) 0.0669(11) Uani 1 1 d . . . . .
H22 H 0.974233 0.745489 0.484000 0.080 Uiso 1 1 calc R U . . .
H27 H 0.973986 0.542672 0.489698 0.080 Uiso 1 1 calc R U . . .
C01M C 0.98979(5) 0.6482(7) 0.6460(6) 0.0765(13) Uani 1 1 d . . . . .
H23 H 0.999509 0.648428 0.584863 0.115 Uiso 1 1 calc R U . . .
H28 H 0.989983 0.547087 0.707595 0.115 Uiso 1 1 calc R U . . .
H29 H 0.989854 0.749967 0.706688 0.115 Uiso 1 1 calc R U . . .
C01N C 0.50971(5) 0.1537(8) 0.6502(6) 0.0737(13) Uani 1 1 d . . . . .
H24 H 0.499942 0.144812 0.586766 0.111 Uiso 1 1 calc R U . . .
H30 H 0.509028 0.257416 0.708095 0.111 Uiso 1 1 calc R U . . .
H31 H 0.510271 0.055060 0.714425 0.111 Uiso 1 1 calc R U . . .
C01O C 0.97399(5) 0.1429(8) 0.6254(7) 0.0793(14) Uani 1 1 d . . . . .
H25 H 0.983244 0.128062 0.560196 0.119 Uiso 1 1 calc R U . . .
H32 H 0.974017 0.050840 0.696557 0.119 Uiso 1 1 calc R U . . .
H33 H 0.975072 0.251905 0.675538 0.119 Uiso 1 1 calc R U . . .
C01P C 0.52659(5) 0.6537(8) 0.6374(6) 0.0752(13) Uani 1 1 d . . . . .
H26 H 0.516841 0.639174 0.574467 0.113 Uiso 1 1 calc R U . . .
H34 H 0.525611 0.759671 0.691916 0.113 Uiso 1 1 calc R U . . .
H35 H 0.527421 0.558186 0.704860 0.113 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
Sn01 S002 2.3857(9) . ?
Sn01 S003 2.4056(9) . ?
Sn01 S004 2.3955(9) . ?
Sn01 S005 2.3891(10) . ?
S002 C006 1.836(4) . ?
S003 C007 1.835(4) . ?
S004 C00D 1.832(4) . ?
S005 C00M 1.833(4) . ?
C006 H00A 0.9900 . ?
C006 H00B 0.9900 . ?
C006 C008 1.521(5) . ?
C007 H00C 0.9900 . ?
C007 H00D 0.9900 . ?
C007 C00G 1.508(5) . ?
C008 H00E 0.9900 . ?
C008 H00F 0.9900 . ?
C008 C009 1.525(5) . ?
C009 H00G 0.9900 . ?
C009 H00H 0.9900 . ?
C009 C00I 1.523(5) . ?
C00A H00I 0.9900 . ?
C00A H00J 0.9900 . ?
C00A C00D 1.519(5) . ?
C00A C00P 1.525(5) . ?
C00B H00K 0.9900 . ?
C00B H00L 0.9900 . ?
C00B C00G 1.526(5) . ?
C00B C00T 1.534(5) . ?
C00C H00M 0.9900 . ?
C00C H00N 0.9900 . ?
C00C C00L 1.519(5) . ?
C00C C00N 1.521(5) . ?
C00D H00O 0.9900 . ?
C00D H00P 0.9900 . ?
C00E H00Q 0.9900 . ?
C00E H00R 0.9900 . ?
C00E C00I 1.525(5) . ?
C00E C00S 1.529(5) . ?
C00F H00S 0.9900 . ?
C00F H00T 0.9900 . ?
C00F C011 1.526(5) . ?
C00F C012 1.513(5) . ?
C00G H00U 0.9900 . ?
C00G H00V 0.9900 . ?
C00H H00W 0.9900 . ?
C00H H00X 0.9900 . ?
C00H C00M 1.524(5) . ?
C00H C00N 1.529(5) . ?
C00I H00Y 0.9900 . ?
C00I H 0.9900 . ?
C00J H00Z 0.9900 . ?
C00J HA 0.9900 . ?
C00J C00P 1.521(5) . ?
C00J C00Q 1.524(5) . ?
C00K H00 0.9900 . ?
C00K HB 0.9900 . ?
C00K C00T 1.525(5) . ?
C00K C013 1.532(5) . ?
C00L H1 0.9900 . ?
C00L HC 0.9900 . ?
C00L C011 1.521(5) . ?
C00M H2 0.9900 . ?
C00M HD 0.9900 . ?
C00N H3 0.9900 . ?
C00N HE 0.9900 . ?
C00O H4 0.9900 . ?
C00O HF 0.9900 . ?
C00O C00Q 1.519(5) . ?
C00O C00W 1.522(5) . ?
C00P H5 0.9900 . ?
C00P HG 0.9900 . ?
C00Q H6 0.9900 . ?
C00Q HH 0.9900 . ?
C00R H7 0.9900 . ?
C00R HI 0.9900 . ?
C00R C012 1.530(5) . ?
C00R C01I 1.517(5) . ?
C00S H8 0.9900 . ?
C00S HJ 0.9900 . ?
C00S C00Y 1.529(5) . ?
C00T H9 0.9900 . ?
C00T HK 0.9900 . ?
C00U H10 0.9900 . ?
C00U HL 0.9900 . ?
C00U C00V 1.524(5) . ?
C00U C00W 1.521(5) . ?
C00V H11 0.9900 . ?
C00V HM 0.9900 . ?
C00V C01E 1.520(5) . ?
C00W H12 0.9900 . ?
C00W HN 0.9900 . ?
C00X H13 0.9900 . ?
C00X HO 0.9900 . ?
C00X C01I 1.531(5) . ?
C00X C01J 1.522(6) . ?
C00Y H14 0.9900 . ?
C00Y HP 0.9900 . ?
C00Y C017 1.529(5) . ?
C00Z H15 0.9900 . ?
C00Z HQ 0.9900 . ?
C00Z C014 1.524(5) . ?
C00Z C01B 1.525(5) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C010 C01E 1.526(5) . ?
C010 C01H 1.519(5) . ?
C011 H01C 0.9900 . ?
C011 H01D 0.9900 . ?
C012 H01E 0.9900 . ?
C012 H01F 0.9900 . ?
C013 H01G 0.9900 . ?
C013 H01H 0.9900 . ?
C013 C016 1.523(5) . ?
C014 H01I 0.9900 . ?
C014 H01J 0.9900 . ?
C014 C01C 1.526(5) . ?
C015 H01K 0.9900 . ?
C015 H01L 0.9900 . ?
C015 C017 1.524(5) . ?
C015 C018 1.530(5) . ?
C016 H01M 0.9900 . ?
C016 H01N 0.9900 . ?
C016 C01B 1.531(5) . ?
C017 H01O 0.9900 . ?
C017 H01P 0.9900 . ?
C018 H01Q 0.9900 . ?
C018 H01R 0.9900 . ?
C018 C019 1.524(5) . ?
C019 H01S 0.9900 . ?
C019 H01T 0.9900 . ?
C019 C01D 1.519(5) . ?
C01A H01U 0.9900 . ?
C01A H01V 0.9900 . ?
C01A C01H 1.528(5) . ?
C01A C01N 1.535(6) . ?
C01B H01W 0.9900 . ?
C01B H01X 0.9900 . ?
C01C H01Y 0.9900 . ?
C01C HR 0.9900 . ?
C01C C01F 1.516(5) . ?
C01D H01Z 0.9900 . ?
C01D HS 0.9900 . ?
C01D C01K 1.523(6) . ?
C01E H01 0.9900 . ?
C01E HT 0.9900 . ?
C01F H16 0.9900 . ?
C01F HU 0.9900 . ?
C01F C01L 1.525(6) . ?
C01G H17 0.9900 . ?
C01G HV 0.9900 . ?
C01G C01J 1.525(6) . ?
C01G C01P 1.537(6) . ?
C01H H18 0.9900 . ?
C01H HW 0.9900 . ?
C01I H19 0.9900 . ?
C01I HX 0.9900 . ?
C01J H20 0.9900 . ?
C01J HY 0.9900 . ?
C01K H21 0.9900 . ?
C01K HZ 0.9900 . ?
C01K C01O 1.525(6) . ?
C01L H22 0.9900 . ?
C01L H27 0.9900 . ?
C01L C01M 1.541(6) . ?
C01M H23 0.9800 . ?
C01M H28 0.9800 . ?
C01M H29 0.9800 . ?
C01N H24 0.9800 . ?
C01N H30 0.9800 . ?
C01N H31 0.9800 . ?
C01O H25 0.9800 . ?
C01O H32 0.9800 . ?
C01O H33 0.9800 . ?
C01P H26 0.9800 . ?
C01P H34 0.9800 . ?
C01P H35 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S002 Sn01 S003 110.18(3) . . ?
S002 Sn01 S004 110.12(3) . . ?
S002 Sn01 S005 104.51(3) . . ?
S004 Sn01 S003 112.98(3) . . ?
S005 Sn01 S003 108.83(4) . . ?
S005 Sn01 S004 109.88(3) . . ?
C006 S002 Sn01 102.36(13) . . ?
C007 S003 Sn01 98.74(13) . . ?
C00D S004 Sn01 99.30(13) . . ?
C00M S005 Sn01 100.41(13) . . ?
S002 C006 H00A 108.8 . . ?
S002 C006 H00B 108.8 . . ?
H00A C006 H00B 107.7 . . ?
C008 C006 S002 113.6(3) . . ?
C008 C006 H00A 108.8 . . ?
C008 C006 H00B 108.8 . . ?
S003 C007 H00C 109.6 . . ?
S003 C007 H00D 109.6 . . ?
H00C C007 H00D 108.1 . . ?
C00G C007 S003 110.5(3) . . ?
C00G C007 H00C 109.6 . . ?
C00G C007 H00D 109.6 . . ?
C006 C008 H00E 108.4 . . ?
C006 C008 H00F 108.4 . . ?
C006 C008 C009 115.4(3) . . ?
H00E C008 H00F 107.5 . . ?
C009 C008 H00E 108.4 . . ?
C009 C008 H00F 108.4 . . ?
C008 C009 H00G 109.1 . . ?
C008 C009 H00H 109.1 . . ?
H00G C009 H00H 107.8 . . ?
C00I C009 C008 112.6(3) . . ?
C00I C009 H00G 109.1 . . ?
C00I C009 H00H 109.1 . . ?
H00I C00A H00J 107.9 . . ?
C00D C00A H00I 109.1 . . ?
C00D C00A H00J 109.1 . . ?
C00D C00A C00P 112.4(3) . . ?
C00P C00A H00I 109.1 . . ?
C00P C00A H00J 109.1 . . ?
H00K C00B H00L 107.8 . . ?
C00G C00B H00K 109.1 . . ?
C00G C00B H00L 109.1 . . ?
C00G C00B C00T 112.5(3) . . ?
C00T C00B H00K 109.1 . . ?
C00T C00B H00L 109.1 . . ?
H00M C00C H00N 107.5 . . ?
C00L C00C H00M 108.6 . . ?
C00L C00C H00N 108.6 . . ?
C00L C00C C00N 114.8(3) . . ?
C00N C00C H00M 108.6 . . ?
C00N C00C H00N 108.6 . . ?
S004 C00D H00O 109.8 . . ?
S004 C00D H00P 109.8 . . ?
C00A C00D S004 109.5(3) . . ?
C00A C00D H00O 109.8 . . ?
C00A C00D H00P 109.8 . . ?
H00O C00D H00P 108.2 . . ?
H00Q C00E H00R 107.8 . . ?
C00I C00E H00Q 109.1 . . ?
C00I C00E H00R 109.1 . . ?
C00I C00E C00S 112.5(3) . . ?
C00S C00E H00Q 109.1 . . ?
C00S C00E H00R 109.1 . . ?
H00S C00F H00T 107.7 . . ?
C011 C00F H00S 108.8 . . ?
C011 C00F H00T 108.8 . . ?
C012 C00F H00S 108.8 . . ?
C012 C00F H00T 108.8 . . ?
C012 C00F C011 113.9(3) . . ?
C007 C00G C00B 112.6(3) . . ?
C007 C00G H00U 109.1 . . ?
C007 C00G H00V 109.1 . . ?
C00B C00G H00U 109.1 . . ?
C00B C00G H00V 109.1 . . ?
H00U C00G H00V 107.8 . . ?
H00W C00H H00X 107.6 . . ?
C00M C00H H00W 108.6 . . ?
C00M C00H H00X 108.6 . . ?
C00M C00H C00N 114.7(3) . . ?
C00N C00H H00W 108.6 . . ?
C00N C00H H00X 108.6 . . ?
C009 C00I C00E 114.1(3) . . ?
C009 C00I H00Y 108.7 . . ?
C009 C00I H 108.7 . . ?
C00E C00I H00Y 108.7 . . ?
C00E C00I H 108.7 . . ?
H00Y C00I H 107.6 . . ?
H00Z C00J HA 107.7 . . ?
C00P C00J H00Z 108.8 . . ?
C00P C00J HA 108.8 . . ?
C00P C00J C00Q 113.8(3) . . ?
C00Q C00J H00Z 108.8 . . ?
C00Q C00J HA 108.8 . . ?
H00 C00K HB 107.9 . . ?
C00T C00K H00 109.1 . . ?
C00T C00K HB 109.1 . . ?
C00T C00K C013 112.3(3) . . ?
C013 C00K H00 109.1 . . ?
C013 C00K HB 109.1 . . ?
C00C C00L H1 108.8 . . ?
C00C C00L HC 108.8 . . ?
C00C C00L C011 113.6(3) . . ?
H1 C00L HC 107.7 . . ?
C011 C00L H1 108.8 . . ?
C011 C00L HC 108.8 . . ?
S005 C00M H2 108.7 . . ?
S005 C00M HD 108.7 . . ?
C00H C00M S005 114.1(3) . . ?
C00H C00M H2 108.7 . . ?
C00H C00M HD 108.7 . . ?
H2 C00M HD 107.6 . . ?
C00C C00N C00H 112.7(3) . . ?
C00C C00N H3 109.0 . . ?
C00C C00N HE 109.0 . . ?
C00H C00N H3 109.0 . . ?
C00H C00N HE 109.0 . . ?
H3 C00N HE 107.8 . . ?
H4 C00O HF 107.6 . . ?
C00Q C00O H4 108.7 . . ?
C00Q C00O HF 108.7 . . ?
C00Q C00O C00W 114.0(3) . . ?
C00W C00O H4 108.7 . . ?
C00W C00O HF 108.7 . . ?
C00A C00P H5 109.0 . . ?
C00A C00P HG 109.0 . . ?
C00J C00P C00A 113.1(3) . . ?
C00J C00P H5 109.0 . . ?
C00J C00P HG 109.0 . . ?
H5 C00P HG 107.8 . . ?
C00J C00Q H6 108.9 . . ?
C00J C00Q HH 108.9 . . ?
C00O C00Q C00J 113.5(3) . . ?
C00O C00Q H6 108.9 . . ?
C00O C00Q HH 108.9 . . ?
H6 C00Q HH 107.7 . . ?
H7 C00R HI 107.6 . . ?
C012 C00R H7 108.7 . . ?
C012 C00R HI 108.7 . . ?
C01I C00R H7 108.7 . . ?
C01I C00R HI 108.7 . . ?
C01I C00R C012 114.0(3) . . ?
C00E C00S H8 108.8 . . ?
C00E C00S HJ 108.8 . . ?
C00E C00S C00Y 113.6(3) . . ?
H8 C00S HJ 107.7 . . ?
C00Y C00S H8 108.8 . . ?
C00Y C00S HJ 108.8 . . ?
C00B C00T H9 108.8 . . ?
C00B C00T HK 108.8 . . ?
C00K C00T C00B 113.6(3) . . ?
C00K C00T H9 108.8 . . ?
C00K C00T HK 108.8 . . ?
H9 C00T HK 107.7 . . ?
H10 C00U HL 107.6 . . ?
C00V C00U H10 108.7 . . ?
C00V C00U HL 108.7 . . ?
C00W C00U H10 108.7 . . ?
C00W C00U HL 108.7 . . ?
C00W C00U C00V 114.1(3) . . ?
C00U C00V H11 109.0 . . ?
C00U C00V HM 109.0 . . ?
H11 C00V HM 107.8 . . ?
C01E C00V C00U 113.1(3) . . ?
C01E C00V H11 109.0 . . ?
C01E C00V HM 109.0 . . ?
C00O C00W H12 108.9 . . ?
C00O C00W HN 108.9 . . ?
C00U C00W C00O 113.2(3) . . ?
C00U C00W H12 108.9 . . ?
C00U C00W HN 108.9 . . ?
H12 C00W HN 107.8 . . ?
H13 C00X HO 107.7 . . ?
C01I C00X H13 108.9 . . ?
C01I C00X HO 108.9 . . ?
C01J C00X H13 108.9 . . ?
C01J C00X HO 108.9 . . ?
C01J C00X C01I 113.4(4) . . ?
C00S C00Y H14 109.0 . . ?
C00S C00Y HP 109.0 . . ?
H14 C00Y HP 107.8 . . ?
C017 C00Y C00S 112.9(3) . . ?
C017 C00Y H14 109.0 . . ?
C017 C00Y HP 109.0 . . ?
H15 C00Z HQ 107.8 . . ?
C014 C00Z H15 109.0 . . ?
C014 C00Z HQ 109.0 . . ?
C014 C00Z C01B 113.0(3) . . ?
C01B C00Z H15 109.0 . . ?
C01B C00Z HQ 109.0 . . ?
H01A C010 H01B 107.8 . . ?
C01E C010 H01A 109.0 . . ?
C01E C010 H01B 109.0 . . ?
C01H C010 H01A 109.0 . . ?
C01H C010 H01B 109.0 . . ?
C01H C010 C01E 113.0(3) . . ?
C00F C011 H01C 108.7 . . ?
C00F C011 H01D 108.7 . . ?
C00L C011 C00F 114.2(3) . . ?
C00L C011 H01C 108.7 . . ?
C00L C011 H01D 108.7 . . ?
H01C C011 H01D 107.6 . . ?
C00F C012 C00R 113.9(3) . . ?
C00F C012 H01E 108.8 . . ?
C00F C012 H01F 108.8 . . ?
C00R C012 H01E 108.8 . . ?
C00R C012 H01F 108.8 . . ?
H01E C012 H01F 107.7 . . ?
C00K C013 H01G 108.9 . . ?
C00K C013 H01H 108.9 . . ?
H01G C013 H01H 107.7 . . ?
C016 C013 C00K 113.5(3) . . ?
C016 C013 H01G 108.9 . . ?
C016 C013 H01H 108.9 . . ?
C00Z C014 H01I 108.7 . . ?
C00Z C014 H01J 108.7 . . ?
C00Z C014 C01C 114.3(3) . . ?
H01I C014 H01J 107.6 . . ?
C01C C014 H01I 108.7 . . ?
C01C C014 H01J 108.7 . . ?
H01K C015 H01L 107.8 . . ?
C017 C015 H01K 109.0 . . ?
C017 C015 H01L 109.0 . . ?
C017 C015 C018 113.0(3) . . ?
C018 C015 H01K 109.0 . . ?
C018 C015 H01L 109.0 . . ?
C013 C016 H01M 109.2 . . ?
C013 C016 H01N 109.2 . . ?
C013 C016 C01B 112.3(3) . . ?
H01M C016 H01N 107.9 . . ?
C01B C016 H01M 109.2 . . ?
C01B C016 H01N 109.2 . . ?
C00Y C017 H01O 108.8 . . ?
C00Y C017 H01P 108.8 . . ?
C015 C017 C00Y 113.7(3) . . ?
C015 C017 H01O 108.8 . . ?
C015 C017 H01P 108.8 . . ?
H01O C017 H01P 107.7 . . ?
C015 C018 H01Q 108.9 . . ?
C015 C018 H01R 108.9 . . ?
H01Q C018 H01R 107.7 . . ?
C019 C018 C015 113.5(3) . . ?
C019 C018 H01Q 108.9 . . ?
C019 C018 H01R 108.9 . . ?
C018 C019 H01S 108.9 . . ?
C018 C019 H01T 108.9 . . ?
H01S C019 H01T 107.7 . . ?
C01D C019 C018 113.3(3) . . ?
C01D C019 H01S 108.9 . . ?
C01D C019 H01T 108.9 . . ?
H01U C01A H01V 107.9 . . ?
C01H C01A H01U 109.2 . . ?
C01H C01A H01V 109.2 . . ?
C01H C01A C01N 112.1(4) . . ?
C01N C01A H01U 109.2 . . ?
C01N C01A H01V 109.2 . . ?
C00Z C01B C016 113.9(3) . . ?
C00Z C01B H01W 108.8 . . ?
C00Z C01B H01X 108.8 . . ?
C016 C01B H01W 108.8 . . ?
C016 C01B H01X 108.8 . . ?
H01W C01B H01X 107.7 . . ?
C014 C01C H01Y 109.0 . . ?
C014 C01C HR 109.0 . . ?
H01Y C01C HR 107.8 . . ?
C01F C01C C014 112.9(4) . . ?
C01F C01C H01Y 109.0 . . ?
C01F C01C HR 109.0 . . ?
C019 C01D H01Z 108.9 . . ?
C019 C01D HS 108.9 . . ?
C019 C01D C01K 113.5(4) . . ?
H01Z C01D HS 107.7 . . ?
C01K C01D H01Z 108.9 . . ?
C01K C01D HS 108.9 . . ?
C00V C01E C010 114.4(3) . . ?
C00V C01E H01 108.7 . . ?
C00V C01E HT 108.7 . . ?
C010 C01E H01 108.7 . . ?
C010 C01E HT 108.7 . . ?
H01 C01E HT 107.6 . . ?
C01C C01F H16 108.8 . . ?
C01C C01F HU 108.8 . . ?
C01C C01F C01L 114.0(4) . . ?
H16 C01F HU 107.7 . . ?
C01L C01F H16 108.8 . . ?
C01L C01F HU 108.8 . . ?
H17 C01G HV 107.8 . . ?
C01J C01G H17 109.1 . . ?
C01J C01G HV 109.1 . . ?
C01J C01G C01P 112.6(4) . . ?
C01P C01G H17 109.1 . . ?
C01P C01G HV 109.1 . . ?
C010 C01H C01A 114.0(4) . . ?
C010 C01H H18 108.8 . . ?
C010 C01H HW 108.8 . . ?
C01A C01H H18 108.8 . . ?
C01A C01H HW 108.8 . . ?
H18 C01H HW 107.7 . . ?
C00R C01I C00X 113.5(3) . . ?
C00R C01I H19 108.9 . . ?
C00R C01I HX 108.9 . . ?
C00X C01I H19 108.9 . . ?
C00X C01I HX 108.9 . . ?
H19 C01I HX 107.7 . . ?
C00X C01J C01G 112.9(4) . . ?
C00X C01J H20 109.0 . . ?
C00X C01J HY 109.0 . . ?
C01G C01J H20 109.0 . . ?
C01G C01J HY 109.0 . . ?
H20 C01J HY 107.8 . . ?
C01D C01K H21 109.0 . . ?
C01D C01K HZ 109.0 . . ?
C01D C01K C01O 113.1(4) . . ?
H21 C01K HZ 107.8 . . ?
C01O C01K H21 109.0 . . ?
C01O C01K HZ 109.0 . . ?
C01F C01L H22 109.2 . . ?
C01F C01L H27 109.2 . . ?
C01F C01L C01M 112.1(4) . . ?
H22 C01L H27 107.9 . . ?
C01M C01L H22 109.2 . . ?
C01M C01L H27 109.2 . . ?
C01L C01M H23 109.5 . . ?
C01L C01M H28 109.5 . . ?
C01L C01M H29 109.5 . . ?
H23 C01M H28 109.5 . . ?
H23 C01M H29 109.5 . . ?
H28 C01M H29 109.5 . . ?
C01A C01N H24 109.5 . . ?
C01A C01N H30 109.5 . . ?
C01A C01N H31 109.5 . . ?
H24 C01N H30 109.5 . . ?
H24 C01N H31 109.5 . . ?
H30 C01N H31 109.5 . . ?
C01K C01O H25 109.5 . . ?
C01K C01O H32 109.5 . . ?
C01K C01O H33 109.5 . . ?
H25 C01O H32 109.5 . . ?
H25 C01O H33 109.5 . . ?
H32 C01O H33 109.5 . . ?
C01G C01P H26 109.5 . . ?
C01G C01P H34 109.5 . . ?
C01G C01P H35 109.5 . . ?
H26 C01P H34 109.5 . . ?
H26 C01P H35 109.5 . . ?
H34 C01P H35 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn01 S002 C006 C008 -89.4(3) . . . . ?
Sn01 S003 C007 C00G -152.6(3) . . . . ?
Sn01 S004 C00D C00A -162.0(3) . . . . ?
Sn01 S005 C00M C00H -84.5(3) . . . . ?
S002 C006 C008 C009 -61.8(4) . . . . ?
S003 C007 C00G C00B 179.1(3) . . . . ?
C006 C008 C009 C00I -175.5(3) . . . . ?
C008 C009 C00I C00E 179.8(4) . . . . ?
C00C C00L C011 C00F 178.9(4) . . . . ?
C00D C00A C00P C00J -176.1(4) . . . . ?
C00E C00S C00Y C017 -178.1(4) . . . . ?
C00G C00B C00T C00K 179.6(4) . . . . ?
C00I C00E C00S C00Y 179.1(4) . . . . ?
C00K C013 C016 C01B -178.6(4) . . . . ?
C00L C00C C00N C00H 177.3(4) . . . . ?
C00M C00H C00N C00C -179.7(3) . . . . ?
C00N C00C C00L C011 -179.0(4) . . . . ?
C00N C00H C00M S005 -64.4(4) . . . . ?
C00P C00A C00D S004 176.2(3) . . . . ?
C00P C00J C00Q C00O -178.8(4) . . . . ?
C00Q C00J C00P C00A 177.2(4) . . . . ?
C00Q C00O C00W C00U -179.4(4) . . . . ?
C00S C00E C00I C009 -177.5(4) . . . . ?
C00S C00Y C017 C015 -179.9(4) . . . . ?
C00T C00B C00G C007 -177.9(3) . . . . ?
C00T C00K C013 C016 -179.9(4) . . . . ?
C00U C00V C01E C010 179.7(4) . . . . ?
C00V C00U C00W C00O 179.6(4) . . . . ?
C00W C00O C00Q C00J 178.4(4) . . . . ?
C00W C00U C00V C01E -179.5(4) . . . . ?
C00Z C014 C01C C01F -179.1(4) . . . . ?
C011 C00F C012 C00R 178.9(4) . . . . ?
C012 C00F C011 C00L -178.7(4) . . . . ?
C012 C00R C01I C00X 179.7(4) . . . . ?
C013 C00K C00T C00B -178.9(4) . . . . ?
C013 C016 C01B C00Z -180.0(4) . . . . ?
C014 C00Z C01B C016 -179.0(4) . . . . ?
C014 C01C C01F C01L -179.4(4) . . . . ?
C015 C018 C019 C01D -178.3(4) . . . . ?
C017 C015 C018 C019 179.9(4) . . . . ?
C018 C015 C017 C00Y -179.2(4) . . . . ?
C018 C019 C01D C01K 179.4(4) . . . . ?
C019 C01D C01K C01O -178.6(4) . . . . ?
C01B C00Z C014 C01C -179.7(4) . . . . ?
C01C C01F C01L C01M -178.2(4) . . . . ?
C01E C010 C01H C01A 179.7(4) . . . . ?
C01H C010 C01E C00V -179.2(4) . . . . ?
C01I C00R C012 C00F -179.5(4) . . . . ?
C01I C00X C01J C01G -178.6(4) . . . . ?
C01J C00X C01I C00R -179.6(4) . . . . ?
C01N C01A C01H C010 179.5(4) . . . . ?
C01P C01G C01J C00X 179.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3/EtOH'
####################################################################### 
# 
# 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_mo_221128_wjl_3_autored
_database_code_depnum_ccdc_archive 'CCDC 2259960'
loop_
_audit_author_name
_audit_author_address
'Junli Wang'
;Jiangsu University
China
;
_audit_update_record             
;
2023-05-01 deposited with the CCDC.	2023-10-04 downloaded from the CCDC.
;
_audit_creation_date             2023-01-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Tin(IV) hexadecanethiolate'
_chemical_formula_moiety         'C64 H132 S4 Sn'
_chemical_formula_sum            'C64 H132 S4 Sn'
_chemical_formula_weight         1148.62
_chemical_absolute_configuration .
_chemical_melting_point          330
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   45.6447(14)
_cell_length_b                   8.1335(3)
_cell_length_c                   9.3171(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.133(3)
_cell_angle_gamma                90
_cell_volume                     3456.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12783
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.8330
_cell_measurement_theta_min      2.5760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.09959
_exptl_absorpt_correction_T_min  0.07179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            60728
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.753
_diffrn_reflns_theta_min         2.187
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ     -9.39 350.61   1.00   10.00  97.37 -39.07  28.85    --   360
  2  ω    -99.76  20.24   1.00   10.00    --  -39.07  86.77  22.72  120
  3  ω    -99.76  20.24   1.00   10.00    --  -39.07  86.77-121.28  120
  4  ω   -113.84 110.16   1.00   10.00    --  -17.84 -59.25  20.08  224
  5  ω    -99.76  20.24   1.00   10.00    --  -39.07  86.77 103.72  120
  6  ω   -113.07  88.93   1.00   10.00    --  -39.07 -59.25-177.92  202
  7  φ     -9.39 350.61   1.00   10.00 118.60 -17.84  28.85    --   360
  8  ω   -113.07  88.93   1.00   10.00    --  -39.07 -59.25  74.08  202
  9  ω    -99.76  20.24   1.00   10.00    --  -39.07  86.77 -31.28  120
 10  ω   -114.07 103.93   1.00   10.00    --  -24.07 -59.25  20.08  218
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0013041000
_diffrn_orient_matrix_UB_12      0.0866802000
_diffrn_orient_matrix_UB_13      0.0056646000
_diffrn_orient_matrix_UB_21      0.0006998000
_diffrn_orient_matrix_UB_22      -0.0065630000
_diffrn_orient_matrix_UB_23      0.0759632000
_diffrn_orient_matrix_UB_31      0.0154772000
_diffrn_orient_matrix_UB_32      -0.0070359000
_diffrn_orient_matrix_UB_33      -0.0011020000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.891
_reflns_number_gt                16107
_reflns_number_total             17139
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XM  (Sheldrick, 2008)'
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.174
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       0.028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         17139
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0809
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1530P)²+1.2753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2176
_refine_ls_wR_factor_ref         0.2241
_refine_special_details          
;
 Refined as a 4-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.38(8)
 0.13(4) 0.34(5) 0.15(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 H64A_$1-H16C
 2.2 with sigma of 0.02
 C13-C14 = C15-C16 = C29-C30 = C31-C32 = C61-C62 = C63-C64 = C45-C46 = C47-C48
 1.5 with sigma of 0.02
 C62-C63 = C46-C47 = C31-C30 = C15-C14
 1.5 with sigma of 0.02
4. Rigid bond restraints
 C13, C14, C15, C16, C29, C30, C31, C32, C45, C46, C47, C48, C61, C62, C63, C64
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C17, C36, C26, C25, C18, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(C47) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C64) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B),
  C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
  C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,
 H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
  C47(H47A,H47B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,
 H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B),
 C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B),
  C62(H62A,H62B), C63(H63A,H63B)
6.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C32(H32A,H32B,H32C), C48(H48A,H48B,H48C), C64(H64A,H64B,
 H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.34787(3) 0.81455(6) 0.29037(8) 0.02919(17) Uani 1 1 d . . . . .
S1 S 0.38321(7) 0.9283(4) 0.4557(3) 0.0397(6) Uani 1 1 d . . . . .
S2 S 0.37160(8) 0.6583(4) 0.1094(3) 0.0410(6) Uani 1 1 d . . . . .
S3 S 0.32309(6) 1.0267(4) 0.1583(3) 0.0383(6) Uani 1 1 d . . . . .
S4 S 0.31361(7) 0.6400(4) 0.4082(3) 0.0405(6) Uani 1 1 d . . . . .
C1 C 0.4126(2) 0.9720(16) 0.3298(14) 0.042(3) Uani 1 1 d . . . . .
H1A H 0.415119 0.877097 0.264876 0.050 Uiso 1 1 calc R U . . .
H1B H 0.407320 1.069406 0.270483 0.050 Uiso 1 1 calc R U . . .
C2 C 0.4407(3) 1.0040(19) 0.4158(15) 0.045(3) Uani 1 1 d . . . . .
H2A H 0.444889 0.909820 0.480646 0.054 Uiso 1 1 calc R U . . .
H2B H 0.438330 1.103222 0.475807 0.054 Uiso 1 1 calc R U . . .
C3 C 0.4664(2) 1.0289(17) 0.3185(10) 0.037(2) Uani 1 1 d . . . . .
H3A H 0.467843 0.932981 0.253773 0.044 Uiso 1 1 calc R U . . .
H3B H 0.462741 1.127526 0.258218 0.044 Uiso 1 1 calc R U . . .
C4 C 0.4954(3) 1.050(2) 0.402(2) 0.059(4) Uani 1 1 d . . . . .
H4A H 0.494385 1.151670 0.460437 0.070 Uiso 1 1 calc R U . . .
H4B H 0.497885 0.956594 0.469955 0.070 Uiso 1 1 calc R U . . .
C5 C 0.5212(3) 1.059(2) 0.3152(13) 0.042(3) Uani 1 1 d . . . . .
H5A H 0.518468 1.152415 0.247865 0.050 Uiso 1 1 calc R U . . .
H5B H 0.521844 0.957700 0.256554 0.050 Uiso 1 1 calc R U . . .
C6 C 0.5505(3) 1.079(2) 0.3904(18) 0.053(4) Uani 1 1 d . . . . .
H6A H 0.549919 1.181653 0.447064 0.064 Uiso 1 1 calc R U . . .
H6B H 0.552872 0.987260 0.459856 0.064 Uiso 1 1 calc R U . . .
C7 C 0.5773(3) 1.084(2) 0.3059(16) 0.052(3) Uani 1 1 d . . . . .
H7A H 0.576115 1.181965 0.242588 0.062 Uiso 1 1 calc R U . . .
H7B H 0.577426 0.985977 0.243205 0.062 Uiso 1 1 calc R U . . .
C8 C 0.6056(3) 1.090(2) 0.389(2) 0.057(4) Uani 1 1 d . . . . .
H8A H 0.606666 0.992767 0.452533 0.068 Uiso 1 1 calc R U . . .
H8B H 0.605356 1.188505 0.451920 0.068 Uiso 1 1 calc R U . . .
C9 C 0.6332(3) 1.096(2) 0.3076(17) 0.055(4) Uani 1 1 d . . . . .
H9A H 0.633202 0.999752 0.242538 0.066 Uiso 1 1 calc R U . . .
H9B H 0.632474 1.195561 0.246469 0.066 Uiso 1 1 calc R U . . .
C10 C 0.6616(3) 1.097(2) 0.392(2) 0.062(4) Uani 1 1 d . . . . .
H10A H 0.662263 0.998359 0.453612 0.074 Uiso 1 1 calc R U . . .
H10B H 0.661773 1.194344 0.455520 0.074 Uiso 1 1 calc R U . . .
C11 C 0.6894(4) 1.101(3) 0.307(2) 0.070(4) Uani 1 1 d . . . . .
H11A H 0.689358 1.003547 0.242632 0.084 Uiso 1 1 calc R U . . .
H11B H 0.688965 1.199801 0.245281 0.084 Uiso 1 1 calc R U . . .
C12 C 0.7172(4) 1.101(3) 0.395(3) 0.082(6) Uani 1 1 d . . . . .
H12A H 0.717916 1.000731 0.455176 0.098 Uiso 1 1 calc R U . . .
H12B H 0.717291 1.197094 0.459648 0.098 Uiso 1 1 calc R U . . .
C13 C 0.7446(5) 1.106(3) 0.308(3) 0.089(6) Uani 1 1 d D U . . .
H13A H 0.744341 1.011053 0.241639 0.106 Uiso 1 1 calc R U . . .
H13B H 0.744033 1.207342 0.248428 0.106 Uiso 1 1 calc R U . . .
C14 C 0.7722(5) 1.104(4) 0.395(3) 0.106(7) Uani 1 1 d D U . . .
H14A H 0.772393 1.201099 0.458602 0.127 Uiso 1 1 calc R U . . .
H14B H 0.772112 1.005089 0.456479 0.127 Uiso 1 1 calc R U . . .
C15 C 0.7995(6) 1.104(5) 0.317(4) 0.119(8) Uani 1 1 d D U . . .
H15A H 0.799456 1.205548 0.258105 0.143 Uiso 1 1 calc R U . . .
H15B H 0.798213 1.010706 0.248229 0.143 Uiso 1 1 calc R U . . .
C16 C 0.8288(7) 1.093(6) 0.393(6) 0.155(13) Uani 1 1 d D U . . .
H16A H 0.843792 1.068766 0.323118 0.232 Uiso 1 1 calc R U . . .
H16B H 0.828536 1.005995 0.464978 0.232 Uiso 1 1 calc R U . . .
H16C H 0.833349 1.198581 0.439732 0.232 Uiso 1 1 calc DR U . . .
C17 C 0.3806(3) 0.4715(15) 0.215(2) 0.055(3) Uani 1 1 d . U . . .
H17A H 0.364419 0.450280 0.280735 0.066 Uiso 1 1 calc R U . . .
H17B H 0.381484 0.377016 0.148547 0.066 Uiso 1 1 calc R U . . .
C18 C 0.4090(3) 0.4794(14) 0.3031(15) 0.041(2) Uani 1 1 d . U . . .
H18A H 0.411519 0.375153 0.357027 0.049 Uiso 1 1 calc R U . . .
H18B H 0.407674 0.569396 0.374018 0.049 Uiso 1 1 calc R U . . .
C19 C 0.4369(3) 0.5082(19) 0.2117(17) 0.051(3) Uani 1 1 d . . . . .
H19A H 0.439295 0.416012 0.143808 0.061 Uiso 1 1 calc R U . . .
H19B H 0.434699 0.611232 0.155684 0.061 Uiso 1 1 calc R U . . .
C20 C 0.4633(3) 0.520(2) 0.3137(17) 0.058(4) Uani 1 1 d . . . . .
H20A H 0.464356 0.420085 0.374961 0.070 Uiso 1 1 calc R U . . .
H20B H 0.461301 0.616299 0.376990 0.070 Uiso 1 1 calc R U . . .
C21 C 0.4923(4) 0.535(2) 0.229(2) 0.067(5) Uani 1 1 d . . . . .
H21A H 0.491038 0.631029 0.163880 0.080 Uiso 1 1 calc R U . . .
H21B H 0.495256 0.435228 0.171134 0.080 Uiso 1 1 calc R U . . .
C22 C 0.5192(3) 0.558(2) 0.342(2) 0.069(5) Uani 1 1 d . . . . .
H22A H 0.516476 0.660642 0.397757 0.083 Uiso 1 1 calc R U . . .
H22B H 0.519674 0.464993 0.410878 0.083 Uiso 1 1 calc R U . . .
C23 C 0.5483(4) 0.566(3) 0.266(2) 0.065(5) Uani 1 1 d . . . . .
H23A H 0.550225 0.464928 0.208788 0.078 Uiso 1 1 calc R U . . .
H23B H 0.547391 0.660149 0.198815 0.078 Uiso 1 1 calc R U . . .
C24 C 0.5752(3) 0.584(3) 0.361(2) 0.063(4) Uani 1 1 d . . . . .
H24A H 0.576098 0.491265 0.429812 0.076 Uiso 1 1 calc R U . . .
H24B H 0.573540 0.686653 0.417881 0.076 Uiso 1 1 calc R U . . .
C25 C 0.6039(4) 0.590(2) 0.283(2) 0.065(4) Uani 1 1 d . U . . .
H25A H 0.603703 0.688390 0.220572 0.078 Uiso 1 1 calc R U . . .
H25B H 0.604694 0.492209 0.219338 0.078 Uiso 1 1 calc R U . . .
C26 C 0.6319(3) 0.593(2) 0.379(2) 0.064(4) Uani 1 1 d . U . . .
H26A H 0.631298 0.691518 0.441667 0.077 Uiso 1 1 calc R U . . .
H26B H 0.632061 0.495140 0.442078 0.077 Uiso 1 1 calc R U . . .
C27 C 0.6604(4) 0.597(3) 0.298(3) 0.072(4) Uani 1 1 d . . . . .
H27A H 0.660806 0.498651 0.234688 0.086 Uiso 1 1 calc R U . . .
H27B H 0.660134 0.694867 0.235007 0.086 Uiso 1 1 calc R U . . .
C28 C 0.6880(4) 0.599(3) 0.389(3) 0.076(5) Uani 1 1 d . . . . .
H28A H 0.687817 0.697453 0.452014 0.091 Uiso 1 1 calc R U . . .
H28B H 0.688459 0.500962 0.451922 0.091 Uiso 1 1 calc R U . . .
C29 C 0.7153(4) 0.602(3) 0.306(3) 0.079(5) Uani 1 1 d D U . . .
H29A H 0.714993 0.505783 0.240897 0.095 Uiso 1 1 calc R U . . .
H29B H 0.714852 0.701899 0.244772 0.095 Uiso 1 1 calc R U . . .
C30 C 0.7431(5) 0.601(4) 0.391(3) 0.092(6) Uani 1 1 d D U . . .
H30A H 0.743583 0.499890 0.450061 0.110 Uiso 1 1 calc R U . . .
H30B H 0.743058 0.695654 0.457079 0.110 Uiso 1 1 calc R U . . .
C31 C 0.7705(5) 0.607(4) 0.311(3) 0.098(6) Uani 1 1 d D U . . .
H31A H 0.769756 0.708457 0.252271 0.117 Uiso 1 1 calc R U . . .
H31B H 0.770027 0.513382 0.243270 0.117 Uiso 1 1 calc R U . . .
C32 C 0.7996(6) 0.604(5) 0.387(4) 0.120(9) Uani 1 1 d D U . . .
H32A H 0.814999 0.597968 0.316688 0.181 Uiso 1 1 calc R U . . .
H32B H 0.800890 0.507867 0.450294 0.181 Uiso 1 1 calc R U . . .
H32C H 0.802159 0.704373 0.444434 0.181 Uiso 1 1 calc R U . . .
C33 C 0.3123(3) 1.1721(12) 0.293(2) 0.043(2) Uani 1 1 d . . . . .
H33A H 0.327387 1.172539 0.372254 0.051 Uiso 1 1 calc R U . . .
H33B H 0.311793 1.283375 0.250250 0.051 Uiso 1 1 calc R U . . .
C34 C 0.2819(3) 1.137(2) 0.3580(17) 0.051(3) Uani 1 1 d . . . . .
H34A H 0.282364 1.026753 0.403199 0.061 Uiso 1 1 calc R U . . .
H34B H 0.278347 1.218782 0.434056 0.061 Uiso 1 1 calc R U . . .
C35 C 0.2570(3) 1.1435(18) 0.2470(16) 0.047(3) Uani 1 1 d . . . . .
H35A H 0.259592 1.055534 0.175201 0.057 Uiso 1 1 calc R U . . .
H35B H 0.257374 1.250456 0.196419 0.057 Uiso 1 1 calc R U . . .
C36 C 0.2272(3) 1.122(2) 0.315(2) 0.059(4) Uani 1 1 d . U . . .
H36A H 0.224717 1.208786 0.388577 0.070 Uiso 1 1 calc R U . . .
H36B H 0.226630 1.014182 0.364408 0.070 Uiso 1 1 calc R U . . .
C37 C 0.2016(4) 1.132(2) 0.2013(19) 0.058(4) Uani 1 1 d . U . . .
H37A H 0.202466 1.240712 0.153406 0.069 Uiso 1 1 calc R U . . .
H37B H 0.204734 1.047299 0.127394 0.069 Uiso 1 1 calc R U . . .
C38 C 0.1712(3) 1.110(2) 0.256(2) 0.058(4) Uani 1 1 d . . . . .
H38A H 0.170853 1.002812 0.306245 0.069 Uiso 1 1 calc R U . . .
H38B H 0.168414 1.195888 0.330064 0.069 Uiso 1 1 calc R U . . .
C39 C 0.1454(4) 1.116(3) 0.156(2) 0.067(5) Uani 1 1 d . . . . .
H39A H 0.146657 1.024257 0.086050 0.080 Uiso 1 1 calc R U . . .
H39B H 0.145663 1.220118 0.100922 0.080 Uiso 1 1 calc R U . . .
C40 C 0.1164(3) 1.103(2) 0.2316(15) 0.047(3) Uani 1 1 d . . . . .
H40A H 0.115826 0.997127 0.283988 0.056 Uiso 1 1 calc R U . . .
H40B H 0.115341 1.192521 0.303239 0.056 Uiso 1 1 calc R U . . .
C41 C 0.0897(4) 1.114(3) 0.129(2) 0.067(5) Uani 1 1 d . . . . .
H41A H 0.090461 1.218124 0.074893 0.081 Uiso 1 1 calc R U . . .
H41B H 0.090414 1.022253 0.058984 0.081 Uiso 1 1 calc R U . . .
C42 C 0.0614(4) 1.105(2) 0.205(2) 0.061(4) Uani 1 1 d . . . . .
H42A H 0.060140 1.200678 0.269962 0.073 Uiso 1 1 calc R U . . .
H42B H 0.061251 1.004233 0.263945 0.073 Uiso 1 1 calc R U . . .
C43 C 0.0343(4) 1.104(3) 0.100(2) 0.071(5) Uani 1 1 d . . . . .
H43A H 0.035013 1.202289 0.037443 0.085 Uiso 1 1 calc R U . . .
H43B H 0.034972 1.005551 0.038766 0.085 Uiso 1 1 calc R U . . .
C44 C 0.0062(4) 1.105(2) 0.177(3) 0.066(4) Uani 1 1 d . . . . .
H44A H 0.005303 1.206346 0.236014 0.080 Uiso 1 1 calc R U . . .
H44B H 0.005908 1.009874 0.242782 0.080 Uiso 1 1 calc R U . . .
C45 C -0.0208(4) 1.098(3) 0.075(3) 0.082(6) Uani 1 1 d D U . . .
H45A H -0.020021 1.191144 0.006634 0.099 Uiso 1 1 calc R U . . .
H45B H -0.020327 0.995088 0.019312 0.099 Uiso 1 1 calc R U . . .
C46 C -0.0495(4) 1.107(3) 0.152(2) 0.076(5) Uani 1 1 d D U . . .
H46A H -0.050097 1.015290 0.221984 0.091 Uiso 1 1 calc R U . . .
H46B H -0.050064 1.211015 0.206998 0.091 Uiso 1 1 calc R U . . .
C47 C -0.0761(5) 1.098(4) 0.055(3) 0.096(6) Uani 1 1 d D U . . .
H47A H -0.075436 0.994363 -0.000677 0.116 Uiso 1 1 calc R U . . .
H47B H -0.075695 1.190327 -0.013711 0.116 Uiso 1 1 calc R U . . .
C48 C -0.1047(5) 1.104(5) 0.133(4) 0.110(8) Uani 1 1 d D U . . .
H48A H -0.121145 1.087406 0.064072 0.164 Uiso 1 1 calc R U . . .
H48B H -0.106598 1.211071 0.179759 0.164 Uiso 1 1 calc R U . . .
H48C H -0.104771 1.016818 0.205909 0.164 Uiso 1 1 calc R U . . .
C49 C 0.2842(2) 0.6422(13) 0.2673(10) 0.030(2) Uani 1 1 d . . . . .
H49A H 0.284719 0.746846 0.213221 0.036 Uiso 1 1 calc R U . . .
H49B H 0.287028 0.550650 0.199229 0.036 Uiso 1 1 calc R U . . .
C50 C 0.2548(3) 0.6241(17) 0.3372(14) 0.044(3) Uani 1 1 d . . . . .
H50A H 0.252483 0.713060 0.408397 0.052 Uiso 1 1 calc R U . . .
H50B H 0.254168 0.517648 0.388582 0.052 Uiso 1 1 calc R U . . .
C51 C 0.2294(3) 0.6318(19) 0.2241(19) 0.051(3) Uani 1 1 d . . . . .
H51A H 0.230461 0.737446 0.171805 0.062 Uiso 1 1 calc R U . . .
H51B H 0.231828 0.542188 0.153726 0.062 Uiso 1 1 calc R U . . .
C52 C 0.1999(3) 0.617(2) 0.285(3) 0.066(4) Uani 1 1 d . . . . .
H52A H 0.197643 0.707435 0.355278 0.079 Uiso 1 1 calc R U . . .
H52B H 0.199189 0.512395 0.339168 0.079 Uiso 1 1 calc R U . . .
C53 C 0.1737(4) 0.622(2) 0.178(2) 0.064(4) Uani 1 1 d . . . . .
H53A H 0.174572 0.725885 0.123091 0.076 Uiso 1 1 calc R U . . .
H53B H 0.175767 0.530428 0.109052 0.076 Uiso 1 1 calc R U . . .
C54 C 0.1442(3) 0.610(2) 0.2420(19) 0.056(4) Uani 1 1 d . . . . .
H54A H 0.142177 0.701568 0.310605 0.067 Uiso 1 1 calc R U . . .
H54B H 0.143498 0.506191 0.297888 0.067 Uiso 1 1 calc R U . . .
C55 C 0.1179(3) 0.613(2) 0.1384(16) 0.056(4) Uani 1 1 d . . . . .
H55A H 0.118912 0.517660 0.072244 0.067 Uiso 1 1 calc R U . . .
H55B H 0.118378 0.714335 0.080124 0.067 Uiso 1 1 calc R U . . .
C56 C 0.0894(3) 0.606(2) 0.2166(17) 0.052(3) Uani 1 1 d . . . . .
H56A H 0.088958 0.503466 0.274041 0.062 Uiso 1 1 calc R U . . .
H56B H 0.088641 0.699853 0.283708 0.062 Uiso 1 1 calc R U . . .
C57 C 0.0629(3) 0.611(3) 0.1163(19) 0.063(4) Uani 1 1 d . . . . .
H57A H 0.063657 0.515967 0.049734 0.076 Uiso 1 1 calc R U . . .
H57B H 0.063532 0.712306 0.058150 0.076 Uiso 1 1 calc R U . . .
C58 C 0.0344(3) 0.605(2) 0.192(2) 0.062(4) Uani 1 1 d . . . . .
H58A H 0.033342 0.702211 0.255927 0.074 Uiso 1 1 calc R U . . .
H58B H 0.034058 0.505690 0.252608 0.074 Uiso 1 1 calc R U . . .
C59 C 0.0073(4) 0.605(3) 0.088(3) 0.077(5) Uani 1 1 d . . . . .
H59A H 0.007744 0.703171 0.026134 0.092 Uiso 1 1 calc R U . . .
H59B H 0.007989 0.506418 0.025843 0.092 Uiso 1 1 calc R U . . .
C60 C -0.0217(4) 0.603(3) 0.168(3) 0.071(5) Uani 1 1 d . . . . .
H60A H -0.021851 0.505626 0.231704 0.085 Uiso 1 1 calc R U . . .
H60B H -0.022301 0.702047 0.230289 0.085 Uiso 1 1 calc R U . . .
C61 C -0.0490(5) 0.601(4) 0.071(3) 0.093(7) Uani 1 1 d D U . . .
H61A H -0.048676 0.697104 0.006461 0.111 Uiso 1 1 calc R U . . .
H61B H -0.048575 0.500741 0.010292 0.111 Uiso 1 1 calc R U . . .
C62 C -0.0775(5) 0.602(3) 0.149(3) 0.092(6) Uani 1 1 d D U . . .
H62A H -0.077572 0.506324 0.214429 0.110 Uiso 1 1 calc R U . . .
H62B H -0.077836 0.702349 0.209229 0.110 Uiso 1 1 calc R U . . .
C63 C -0.1050(6) 0.598(5) 0.057(3) 0.110(8) Uani 1 1 d D U . . .
H63A H -0.104413 0.690211 -0.011857 0.132 Uiso 1 1 calc R U . . .
H63B H -0.105196 0.494732 0.001110 0.132 Uiso 1 1 calc R U . . .
C64 C -0.1328(8) 0.609(7) 0.133(6) 0.160(13) Uani 1 1 d D U . . .
H64A H -0.140219 0.721733 0.128195 0.241 Uiso 1 1 calc R U . . .
H64B H -0.129477 0.576639 0.233561 0.241 Uiso 1 1 calc R U . . .
H64C H -0.147308 0.534525 0.087024 0.241 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 S1 2.376(3) . ?
Sn1 S2 2.402(3) . ?
Sn1 S3 2.381(3) . ?
Sn1 S4 2.407(3) . ?
S1 C1 1.849(13) . ?
S2 C17 1.849(16) . ?
S3 C33 1.808(17) . ?
S4 C49 1.843(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.511(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.523(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.521(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.459(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.495(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.480(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.483(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.49(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.49(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.52(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.49(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.51(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.47(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.46(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.50(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.509(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.575(18) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.51(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.57(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.60(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.53(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.50(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.522(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.53(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.53(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.50(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.49(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.47(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.48(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.48(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.56(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.51(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.53(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.55(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.51(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.48(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.53(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.522(19) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.50(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.54(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.49(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.53(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.52(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.49(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.52(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.521(15) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.54(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.48(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.53(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.50(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.51(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.52(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.501(19) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.50(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.54(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.54(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.52(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.51(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.49(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.48(2) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Sn1 S2 110.37(11) . . ?
S1 Sn1 S3 110.54(11) . . ?
S1 Sn1 S4 111.76(11) . . ?
S2 Sn1 S4 109.03(12) . . ?
S3 Sn1 S2 103.81(11) . . ?
S3 Sn1 S4 111.03(11) . . ?
C1 S1 Sn1 98.9(4) . . ?
C17 S2 Sn1 99.0(5) . . ?
C33 S3 Sn1 104.5(5) . . ?
C49 S4 Sn1 97.9(3) . . ?
S1 C1 H1A 110.0 . . ?
S1 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
C2 C1 S1 108.6(9) . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C1 C2 C3 111.5(10) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 C2 112.6(10) . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C3 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 C3 115.1(14) . . ?
C5 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C4 C5 H5A 107.8 . . ?
C4 C5 H5B 107.8 . . ?
C4 C5 C6 118.1(12) . . ?
H5A C5 H5B 107.1 . . ?
C6 C5 H5A 107.8 . . ?
C6 C5 H5B 107.8 . . ?
C5 C6 H6A 107.4 . . ?
C5 C6 H6B 107.4 . . ?
H6A C6 H6B 106.9 . . ?
C7 C6 C5 119.8(13) . . ?
C7 C6 H6A 107.4 . . ?
C7 C6 H6B 107.4 . . ?
C6 C7 H7A 108.2 . . ?
C6 C7 H7B 108.2 . . ?
C6 C7 C8 116.4(13) . . ?
H7A C7 H7B 107.3 . . ?
C8 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
C7 C8 H8A 107.8 . . ?
C7 C8 H8B 107.8 . . ?
C7 C8 C9 118.0(14) . . ?
H8A C8 H8B 107.1 . . ?
C9 C8 H8A 107.8 . . ?
C9 C8 H8B 107.8 . . ?
C8 C9 H9A 107.9 . . ?
C8 C9 H9B 107.9 . . ?
H9A C9 H9B 107.2 . . ?
C10 C9 C8 117.8(14) . . ?
C10 C9 H9A 107.9 . . ?
C10 C9 H9B 107.9 . . ?
C9 C10 H10A 108.0 . . ?
C9 C10 H10B 108.0 . . ?
C9 C10 C11 117.1(16) . . ?
H10A C10 H10B 107.3 . . ?
C11 C10 H10A 108.0 . . ?
C11 C10 H10B 108.0 . . ?
C10 C11 H11A 108.4 . . ?
C10 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 C10 115.3(19) . . ?
C12 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
C11 C12 C13 114(2) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 C12 114(2) . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C13 C14 H14A 108.0 . . ?
C13 C14 H14B 108.0 . . ?
H14A C14 H14B 107.3 . . ?
C15 C14 C13 117(2) . . ?
C15 C14 H14A 108.0 . . ?
C15 C14 H14B 108.0 . . ?
C14 C15 H15A 106.9 . . ?
C14 C15 H15B 106.9 . . ?
C14 C15 C16 122(3) . . ?
H15A C15 H15B 106.7 . . ?
C16 C15 H15A 106.9 . . ?
C16 C15 H15B 106.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S2 C17 H17A 108.5 . . ?
S2 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 S2 115.1(9) . . ?
C18 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C17 C18 C19 114.1(12) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 110.1 . . ?
C18 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 C18 108.2(12) . . ?
C20 C19 H19A 110.1 . . ?
C20 C19 H19B 110.1 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C19 C20 C21 111.0(14) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C20 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
C20 C21 C22 108.7(15) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 C21 111.0(16) . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C22 C23 H23A 108.3 . . ?
C22 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C24 C23 C22 116.1(16) . . ?
C24 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
C23 C24 H24A 108.5 . . ?
C23 C24 H24B 108.5 . . ?
C23 C24 C25 114.9(16) . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C24 C25 H25A 108.4 . . ?
C24 C25 H25B 108.4 . . ?
C24 C25 C26 115.5(15) . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
C25 C26 H26A 108.6 . . ?
C25 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 C25 114.5(16) . . ?
C27 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C26 C27 H27A 108.4 . . ?
C26 C27 H27B 108.4 . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 C26 115.6(18) . . ?
C28 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 C27 113.9(19) . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C28 C29 H29A 108.3 . . ?
C28 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 C28 116(2) . . ?
C30 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
C29 C30 H30A 107.9 . . ?
C29 C30 H30B 107.9 . . ?
C29 C30 C31 117(2) . . ?
H30A C30 H30B 107.2 . . ?
C31 C30 H30A 107.9 . . ?
C31 C30 H30B 107.9 . . ?
C30 C31 H31A 107.0 . . ?
C30 C31 H31B 107.0 . . ?
C30 C31 C32 121(3) . . ?
H31A C31 H31B 106.7 . . ?
C32 C31 H31A 107.0 . . ?
C32 C31 H31B 107.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
S3 C33 H33A 108.6 . . ?
S3 C33 H33B 108.6 . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 S3 114.8(9) . . ?
C34 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C33 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 C33 112.8(13) . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C34 C35 C36 111.7(12) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C35 C36 C37 111.5(14) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C36 C37 H37A 108.3 . . ?
C36 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 C36 116.1(14) . . ?
C38 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
C37 C38 H38A 107.3 . . ?
C37 C38 H38B 107.3 . . ?
H38A C38 H38B 106.9 . . ?
C39 C38 C37 120.1(16) . . ?
C39 C38 H38A 107.3 . . ?
C39 C38 H38B 107.3 . . ?
C38 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
C38 C39 C40 112.8(15) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C39 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 C39 113.0(13) . . ?
C41 C40 H40A 109.0 . . ?
C41 C40 H40B 109.0 . . ?
C40 C41 H41A 109.1 . . ?
C40 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 C40 112.7(15) . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C41 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
C41 C42 C43 113.0(15) . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
C42 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 C42 112.5(18) . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C43 C44 H44A 109.0 . . ?
C43 C44 H44B 109.0 . . ?
C43 C44 C45 113.1(18) . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C44 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 C44 113.4(19) . . ?
C46 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
C45 C46 H46A 108.7 . . ?
C45 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C47 C46 C45 114.2(19) . . ?
C47 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
C46 C47 H47A 108.8 . . ?
C46 C47 H47B 108.8 . . ?
C46 C47 C48 114(2) . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
S4 C49 H49A 109.9 . . ?
S4 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
C50 C49 S4 109.0(7) . . ?
C50 C49 H49A 109.9 . . ?
C50 C49 H49B 109.9 . . ?
C49 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C49 C50 C51 111.0(11) . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C50 C51 H51A 108.8 . . ?
C50 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 C50 113.8(15) . . ?
C52 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
C51 C52 H52A 108.2 . . ?
C51 C52 H52B 108.2 . . ?
C51 C52 C53 116.3(19) . . ?
H52A C52 H52B 107.4 . . ?
C53 C52 H52A 108.2 . . ?
C53 C52 H52B 108.2 . . ?
C52 C53 H53A 108.4 . . ?
C52 C53 H53B 108.4 . . ?
H53A C53 H53B 107.4 . . ?
C54 C53 C52 115.6(16) . . ?
C54 C53 H53A 108.4 . . ?
C54 C53 H53B 108.4 . . ?
C53 C54 H54A 108.1 . . ?
C53 C54 H54B 108.1 . . ?
C53 C54 C55 116.7(15) . . ?
H54A C54 H54B 107.3 . . ?
C55 C54 H54A 108.1 . . ?
C55 C54 H54B 108.1 . . ?
C54 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
C54 C55 C56 111.5(12) . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 H55A 109.3 . . ?
C56 C55 H55B 109.3 . . ?
C55 C56 H56A 109.0 . . ?
C55 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
C57 C56 C55 112.7(13) . . ?
C57 C56 H56A 109.0 . . ?
C57 C56 H56B 109.0 . . ?
C56 C57 H57A 108.9 . . ?
C56 C57 H57B 108.9 . . ?
C56 C57 C58 113.5(14) . . ?
H57A C57 H57B 107.7 . . ?
C58 C57 H57A 108.9 . . ?
C58 C57 H57B 108.9 . . ?
C57 C58 H58A 108.9 . . ?
C57 C58 H58B 108.9 . . ?
C57 C58 C59 113.4(16) . . ?
H58A C58 H58B 107.7 . . ?
C59 C58 H58A 108.9 . . ?
C59 C58 H58B 108.9 . . ?
C58 C59 H59A 109.1 . . ?
C58 C59 H59B 109.1 . . ?
H59A C59 H59B 107.9 . . ?
C60 C59 C58 112.4(18) . . ?
C60 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
C59 C60 H60A 108.7 . . ?
C59 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
C61 C60 C59 114(2) . . ?
C61 C60 H60A 108.7 . . ?
C61 C60 H60B 108.7 . . ?
C60 C61 H61A 108.6 . . ?
C60 C61 H61B 108.6 . . ?
H61A C61 H61B 107.6 . . ?
C62 C61 C60 115(2) . . ?
C62 C61 H61A 108.6 . . ?
C62 C61 H61B 108.6 . . ?
C61 C62 H62A 108.2 . . ?
C61 C62 H62B 108.2 . . ?
H62A C62 H62B 107.3 . . ?
C63 C62 C61 116(2) . . ?
C63 C62 H62A 108.2 . . ?
C63 C62 H62B 108.2 . . ?
C62 C63 H63A 108.2 . . ?
C62 C63 H63B 108.2 . . ?
H63A C63 H63B 107.3 . . ?
C64 C63 C62 117(3) . . ?
C64 C63 H63A 108.2 . . ?
C64 C63 H63B 108.2 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 S1 C1 C2 -165.1(9) . . . . ?
Sn1 S2 C17 C18 -85.6(10) . . . . ?
Sn1 S3 C33 C34 -88.3(11) . . . . ?
Sn1 S4 C49 C50 -149.4(7) . . . . ?
S1 C1 C2 C3 175.9(10) . . . . ?
S2 C17 C18 C19 -59.7(13) . . . . ?
S3 C33 C34 C35 -61.7(15) . . . . ?
S4 C49 C50 C51 177.8(9) . . . . ?
C1 C2 C3 C4 -176.2(12) . . . . ?
C2 C3 C4 C5 174.6(14) . . . . ?
C3 C4 C5 C6 -179.7(14) . . . . ?
C4 C5 C6 C7 178.4(16) . . . . ?
C5 C6 C7 C8 -175.2(16) . . . . ?
C6 C7 C8 C9 180.0(16) . . . . ?
C7 C8 C9 C10 -178.2(17) . . . . ?
C8 C9 C10 C11 179.2(17) . . . . ?
C9 C10 C11 C12 -179.7(18) . . . . ?
C10 C11 C12 C13 -179.3(19) . . . . ?
C11 C12 C13 C14 -179(2) . . . . ?
C12 C13 C14 C15 178(3) . . . . ?
C13 C14 C15 C16 -177(3) . . . . ?
C17 C18 C19 C20 177.9(11) . . . . ?
C18 C19 C20 C21 175.8(12) . . . . ?
C19 C20 C21 C22 176.4(14) . . . . ?
C20 C21 C22 C23 177.4(15) . . . . ?
C21 C22 C23 C24 -178.8(16) . . . . ?
C22 C23 C24 C25 179.2(16) . . . . ?
C23 C24 C25 C26 -175.0(16) . . . . ?
C24 C25 C26 C27 179.3(17) . . . . ?
C25 C26 C27 C28 -179.7(17) . . . . ?
C26 C27 C28 C29 179.9(19) . . . . ?
C27 C28 C29 C30 -179(2) . . . . ?
C28 C29 C30 C31 -179(2) . . . . ?
C29 C30 C31 C32 -179(3) . . . . ?
C33 C34 C35 C36 -175.5(12) . . . . ?
C34 C35 C36 C37 178.9(14) . . . . ?
C35 C36 C37 C38 179.1(15) . . . . ?
C36 C37 C38 C39 -179.2(18) . . . . ?
C37 C38 C39 C40 -176.0(17) . . . . ?
C38 C39 C40 C41 178.3(18) . . . . ?
C39 C40 C41 C42 -178.6(18) . . . . ?
C40 C41 C42 C43 -176.3(17) . . . . ?
C41 C42 C43 C44 -176.9(18) . . . . ?
C42 C43 C44 C45 -177.9(18) . . . . ?
C43 C44 C45 C46 -177(2) . . . . ?
C44 C45 C46 C47 -179(2) . . . . ?
C45 C46 C47 C48 179(3) . . . . ?
C49 C50 C51 C52 -179.2(12) . . . . ?
C50 C51 C52 C53 -179.3(13) . . . . ?
C51 C52 C53 C54 -179.1(15) . . . . ?
C52 C53 C54 C55 -179.5(16) . . . . ?
C53 C54 C55 C56 -177.9(16) . . . . ?
C54 C55 C56 C57 179.3(16) . . . . ?
C55 C56 C57 C58 -179.5(16) . . . . ?
C56 C57 C58 C59 -178.1(18) . . . . ?
C57 C58 C59 C60 -178.7(18) . . . . ?
C58 C59 C60 C61 -179(2) . . . . ?
C59 C60 C61 C62 -179(2) . . . . ?
C60 C61 C62 C63 -179(3) . . . . ?
C61 C62 C63 C64 -177(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.874
_oxdiff_exptl_absorpt_empirical_full_min 0.754
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.38(8)
2 0.13(4)
3 0.34(5)
4 0.15(4)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3/EtOH'
