# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_2
_audit_block_doi                 10.5517/ccdc.csd.cc243llg
_database_code_depnum_ccdc_archive 'CCDC 1969665'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H46 N2 S4 Sn2'
_chemical_formula_sum            'C34 H46 N2 S4 Sn2'
_chemical_formula_weight         848.35

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'
N N 0.0061 0.0033 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5837(12)
_cell_length_b                   11.6360(10)
_cell_length_c                   14.9736(15)
_cell_angle_alpha                84.127(8)
_cell_angle_beta                 69.621(9)
_cell_angle_gamma                81.635(8)
_cell_volume                     1868.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3585
_cell_measurement_theta_min      3.9180
_cell_measurement_theta_max      25.3320

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.198
_exptl_absorpt_coefficient_mu    1.585
_shelx_estimated_absorpt_T_min   0.582
_shelx_estimated_absorpt_T_max   0.744
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 -10 2 0.1713
12 10 -2 0.1713
6 -8 -13 0.1235
-6 8 13 0.1406
-14 1 -15 0.0988
14 -1 15 0.0988
-10 -13 -1 0.1902
6 -11 14 0.1592
5 15 -6 0.1802
-11 -9 -17 0.1251
-5 -1 -21 0.1311
4 8 -15 0.1561
-2 -7 16 0.1776
4 -4 -17 0.1078
-7 -14 -12 0.1552
5 16 -2 0.1785
-5 14 -6 0.1897
2 -15 5 0.1757
13 -8 8 0.1218
2 7 19 0.1431
7 12 15 0.1721
-3 13 9 0.1415
11 -5 -8 0.1389
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-11.9986 -9.9909 1.9631 -0.2827 0.0188 0.9370
11.9986 9.9909 -1.9631 0.2827 -0.0188 -0.9370
6.0263 -8.0027 -12.9416 1.0068 -0.0469 -0.0142
-6.0263 8.0027 12.9416 -1.0068 0.0469 0.0142
-13.9623 0.9847 -15.0100 -0.1100 -0.9097 0.3610
13.9623 -0.9847 15.0100 0.1100 0.9097 -0.3610
-9.9927 -12.9904 -1.0205 0.0149 0.0569 0.9603
5.9686 -10.9775 13.9938 0.1162 0.9374 0.3875
5.0095 14.9820 -5.9803 -0.0479 -0.4825 -0.9202
-10.9583 -9.0075 -16.9873 0.4251 -0.6156 0.6637
-4.9528 -1.0173 -20.9637 0.5781 -0.8088 0.0329
4.0299 7.9808 -14.9558 0.4663 -0.6146 -0.6613
-2.0329 -6.9806 15.9592 -0.4462 0.6745 0.5479
4.0353 -4.0100 -16.9415 0.9327 -0.3465 -0.1514
-6.9702 -13.9982 -11.9825 0.5849 -0.2003 0.7759
5.0008 15.9844 -1.9910 -0.2271 -0.3769 -0.9245
-4.9864 13.9816 -6.0127 -0.4627 -0.7270 -0.4798
1.9898 -14.9819 5.0060 0.3978 0.6398 0.6329
12.9784 -7.9843 8.0295 0.5510 0.8443 -0.0821
1.9578 7.0097 18.9541 -0.8357 0.4929 -0.1989
6.9639 12.0025 14.9766 -0.6292 0.3562 -0.6576
-3.0193 12.9952 8.9576 -0.8898 -0.1443 -0.3654
11.0133 -5.0006 -7.9398 0.9492 0.1724 -0.2949
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.805
_oxdiff_exptl_absorpt_empirical_full_max 1.357
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_reflns_number            14555
_diffrn_reflns_av_unetI/netI     0.0972
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.345
_diffrn_reflns_theta_max         25.434
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6828
_reflns_number_gt                4589
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0846P)²+8.3717P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6828
_refine_ls_number_parameters     383
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.2054
_refine_ls_wR_factor_gt          0.1717
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.68429(6) 0.60199(5) 0.31690(5) 0.0353(2) Uani 1 1 d . . . . .
Sn2 Sn 0.18319(6) 0.89651(5) 0.82202(4) 0.0355(2) Uani 1 1 d . . . . .
S1 S 0.7412(2) 0.7619(2) 0.38140(17) 0.0388(6) Uani 1 1 d . . . . .
S2 S 0.5169(2) 0.6429(2) 0.47908(17) 0.0381(6) Uani 1 1 d . . . . .
S3 S 0.2465(2) 0.7012(2) 0.87942(18) 0.0409(7) Uani 1 1 d . . . . .
S4 S 0.0277(2) 0.8560(2) 0.98886(17) 0.0386(6) Uani 1 1 d . . . . .
N1 N 0.3578(8) 0.8354(7) 0.6833(6) 0.043(2) Uani 1 1 d . U . . .
N2 N -0.1299(8) 0.6508(7) 1.1840(6) 0.047(2) Uani 1 1 d . U . . .
C1 C 0.7883(9) 0.4421(8) 0.3422(7) 0.039(2) Uani 1 1 d . . . . .
H1A H 0.739999 0.376706 0.347530 0.047 Uiso 1 1 calc R U . . .
H1B H 0.866457 0.429752 0.287562 0.047 Uiso 1 1 calc R U . . .
C2 C 0.8181(11) 0.4436(9) 0.4328(8) 0.053(3) Uani 1 1 d . . . . .
H2A H 0.739854 0.443752 0.487854 0.063 Uiso 1 1 calc R U . . .
H2B H 0.852552 0.516962 0.431607 0.063 Uiso 1 1 calc R U . . .
C3 C 0.9088(11) 0.3426(10) 0.4487(8) 0.060(3) Uani 1 1 d . . . . .
H3A H 0.989037 0.344853 0.395927 0.072 Uiso 1 1 calc R U . . .
H3B H 0.876882 0.268804 0.446779 0.072 Uiso 1 1 calc R U . . .
C4 C 0.9302(12) 0.3443(11) 0.5428(9) 0.065(4) Uani 1 1 d . . . . .
H4A H 0.994803 0.281378 0.546666 0.098 Uiso 1 1 calc R U . . .
H4B H 0.853088 0.333300 0.595610 0.098 Uiso 1 1 calc R U . . .
H4C H 0.956696 0.419206 0.547014 0.098 Uiso 1 1 calc R U . . .
C5 C 0.5810(10) 0.6447(9) 0.2229(8) 0.049(3) Uani 1 1 d . . . . .
H5A H 0.571264 0.730381 0.212054 0.059 Uiso 1 1 calc R U . . .
H5B H 0.630880 0.611803 0.160773 0.059 Uiso 1 1 calc R U . . .
C6 C 0.4556(10) 0.6050(9) 0.2532(8) 0.049(3) Uani 1 1 d . . . . .
H6A H 0.414647 0.636543 0.206356 0.059 Uiso 1 1 calc R U . . .
H6B H 0.404485 0.636250 0.315768 0.059 Uiso 1 1 calc R U . . .
C7 C 0.4617(10) 0.4738(9) 0.2613(8) 0.049(3) Uani 1 1 d . . . . .
H7A H 0.504120 0.442616 0.307252 0.059 Uiso 1 1 calc R U . . .
H7B H 0.512064 0.443063 0.198433 0.059 Uiso 1 1 calc R U . . .
C8 C 0.3336(11) 0.4303(11) 0.2939(9) 0.060(3) Uani 1 1 d . . . . .
H8A H 0.290414 0.461721 0.249214 0.090 Uiso 1 1 calc R U . . .
H8B H 0.284889 0.456337 0.357833 0.090 Uiso 1 1 calc R U . . .
H8C H 0.343713 0.345123 0.295367 0.090 Uiso 1 1 calc R U . . .
C9 C 0.6081(8) 0.7478(7) 0.4820(6) 0.031(2) Uani 1 1 d . U . . .
C10 C 0.5746(8) 0.8226(7) 0.5549(7) 0.034(2) Uani 1 1 d . . . . .
C11 C 0.6575(9) 0.9036(8) 0.5629(6) 0.038(3) Uani 1 1 d . . . . .
C12 C 0.7757(9) 0.8651(9) 0.5624(7) 0.041(3) Uani 1 1 d . . . . .
H12 H 0.804660 0.784589 0.557254 0.050 Uiso 1 1 calc R U . . .
C13 C 0.8537(9) 0.9413(9) 0.5691(8) 0.044(3) Uani 1 1 d . . . . .
H13 H 0.935538 0.912892 0.567308 0.053 Uiso 1 1 calc R U . . .
C14 C 0.8126(12) 1.0575(10) 0.5784(8) 0.053(3) Uani 1 1 d . . . . .
H14 H 0.865192 1.108811 0.585495 0.064 Uiso 1 1 calc R U . . .
C15 C 0.6954(13) 1.1007(10) 0.5775(8) 0.057(3) Uani 1 1 d . . . . .
H15 H 0.667937 1.181636 0.581460 0.069 Uiso 1 1 calc R U . . .
C16 C 0.6195(10) 1.0242(8) 0.5706(7) 0.043(3) Uani 1 1 d . . . . .
H16 H 0.538296 1.053501 0.571170 0.052 Uiso 1 1 calc R U . . .
C17 C 0.4556(9) 0.8256(7) 0.6254(7) 0.037(2) Uani 1 1 d . . . . .
C18 C 0.2762(9) 1.0361(8) 0.8386(7) 0.037(2) Uani 1 1 d . . . . .
H18A H 0.347857 1.046503 0.779692 0.045 Uiso 1 1 calc R U . . .
H18B H 0.218529 1.108943 0.846069 0.045 Uiso 1 1 calc R U . . .
C19 C 0.3220(10) 1.0167(10) 0.9232(8) 0.049(3) Uani 1 1 d . . . . .
H19A H 0.334864 1.092712 0.940232 0.059 Uiso 1 1 calc R U . . .
H19B H 0.257160 0.984184 0.978654 0.059 Uiso 1 1 calc R U . . .
C20 C 0.4417(11) 0.9354(10) 0.9042(9) 0.060(3) Uani 1 1 d . . . . .
H20A H 0.432911 0.863969 0.877588 0.071 Uiso 1 1 calc R U . . .
H20B H 0.455665 0.912429 0.965481 0.071 Uiso 1 1 calc R U . . .
C21 C 0.5556(12) 0.9888(12) 0.8350(9) 0.073(4) Uani 1 1 d . . . . .
H21A H 0.547304 1.002808 0.771740 0.110 Uiso 1 1 calc R U . . .
H21B H 0.630539 0.935074 0.830743 0.110 Uiso 1 1 calc R U . . .
H21C H 0.561585 1.062583 0.858363 0.110 Uiso 1 1 calc R U . . .
C22 C 0.0650(9) 0.9077(9) 0.7397(7) 0.043(3) Uani 1 1 d . . . . .
H22A H 0.109821 0.938107 0.674438 0.052 Uiso 1 1 calc R U . . .
H22B H 0.047617 0.828205 0.734769 0.052 Uiso 1 1 calc R U . . .
C23 C -0.0564(9) 0.9829(8) 0.7779(7) 0.041(3) Uani 1 1 d . . . . .
H23A H -0.093609 0.964069 0.847192 0.050 Uiso 1 1 calc R U . . .
H23B H -0.113740 0.964743 0.746743 0.050 Uiso 1 1 calc R U . . .
C24 C -0.0437(10) 1.1117(9) 0.7618(8) 0.047(3) Uani 1 1 d . . . . .
H24A H -0.005588 1.130240 0.692596 0.056 Uiso 1 1 calc R U . . .
H24B H 0.012962 1.129879 0.793565 0.056 Uiso 1 1 calc R U . . .
C25 C -0.1667(11) 1.1887(9) 0.7994(9) 0.057(3) Uani 1 1 d . . . . .
H25A H -0.156749 1.268199 0.771746 0.086 Uiso 1 1 calc R U . . .
H25B H -0.192692 1.189005 0.869086 0.086 Uiso 1 1 calc R U . . .
H25C H -0.229875 1.158391 0.781611 0.086 Uiso 1 1 calc R U . . .
C26 C 0.1162(8) 0.7206(8) 0.9830(6) 0.033(2) Uani 1 1 d . . . . .
C27 C 0.0865(8) 0.6315(8) 1.0524(7) 0.034(2) Uani 1 1 d . . . . .
C28 C 0.1625(9) 0.5198(8) 1.0562(7) 0.036(2) Uani 1 1 d . . . . .
C29 C 0.2882(9) 0.5159(9) 1.0414(7) 0.043(3) Uani 1 1 d . . . . .
H29 H 0.325163 0.586211 1.028970 0.052 Uiso 1 1 calc R U . . .
C30 C 0.3597(11) 0.4112(9) 1.0444(7) 0.048(3) Uani 1 1 d . . . . .
H30 H 0.446047 0.409075 1.032772 0.058 Uiso 1 1 calc R U . . .
C31 C 0.3050(12) 0.3085(10) 1.0647(9) 0.058(3) Uani 1 1 d . . . . .
H31 H 0.354157 0.236115 1.066755 0.069 Uiso 1 1 calc R U . . .
C32 C 0.1804(13) 0.3114(10) 1.0818(9) 0.064(4) Uani 1 1 d . . . . .
H32 H 0.142137 0.241663 1.096101 0.077 Uiso 1 1 calc R U . . .
C33 C 0.1129(12) 0.4166(9) 1.0778(8) 0.053(3) Uani 1 1 d . . . . .
H33 H 0.026315 0.418403 1.090875 0.063 Uiso 1 1 calc R U . . .
C34 C -0.0346(9) 0.6453(7) 1.1252(6) 0.035(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C5 2.125(11) . ?
Sn1 C1 2.140(9) . ?
Sn1 S1 2.449(3) . ?
Sn1 N2 2.461(8) 1_654 ?
Sn1 S2 2.564(2) . ?
Sn2 C22 2.121(11) . ?
Sn2 C18 2.153(9) . ?
Sn2 N1 2.423(7) . ?
Sn2 S3 2.449(2) . ?
Sn2 S4 2.565(2) . ?
S1 C9 1.754(9) . ?
S2 C9 1.741(9) . ?
S3 C26 1.754(8) . ?
S4 C26 1.742(9) . ?
N1 C17 1.160(11) . ?
N2 C34 1.146(11) . ?
C1 C2 1.514(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.515(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.517(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.491(15) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.512(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.536(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.378(12) . ?
C10 C17 1.413(12) . ?
C10 C11 1.480(14) . ?
C11 C12 1.375(14) . ?
C11 C16 1.413(13) . ?
C12 C13 1.388(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(16) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.520(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.517(15) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.534(15) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.502(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.513(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.524(14) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.381(13) . ?
C27 C34 1.445(12) . ?
C27 C28 1.467(13) . ?
C28 C33 1.368(14) . ?
C28 C29 1.388(14) . ?
C29 C30 1.377(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(15) . ?
C30 H30 0.9500 . ?
C31 C32 1.372(17) . ?
C31 H31 0.9500 . ?
C32 C33 1.361(16) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Sn1 C1 130.5(4) . . ?
C5 Sn1 S1 118.0(3) . . ?
C1 Sn1 S1 109.8(3) . . ?
C5 Sn1 N2 88.3(4) . 1_654 ?
C1 Sn1 N2 88.4(3) . 1_654 ?
S1 Sn1 N2 79.1(2) . 1_654 ?
C5 Sn1 S2 101.5(3) . . ?
C1 Sn1 S2 104.5(3) . . ?
S1 Sn1 S2 72.50(8) . . ?
N2 Sn1 S2 151.4(2) 1_654 . ?
C22 Sn2 C18 125.5(4) . . ?
C22 Sn2 N1 89.3(3) . . ?
C18 Sn2 N1 91.0(3) . . ?
C22 Sn2 S3 116.5(3) . . ?
C18 Sn2 S3 117.1(3) . . ?
N1 Sn2 S3 79.6(2) . . ?
C22 Sn2 S4 99.9(3) . . ?
C18 Sn2 S4 104.7(3) . . ?
N1 Sn2 S4 151.6(2) . . ?
S3 Sn2 S4 72.20(7) . . ?
C9 S1 Sn1 87.3(3) . . ?
C9 S2 Sn1 84.0(3) . . ?
C26 S3 Sn2 87.8(3) . . ?
C26 S4 Sn2 84.4(3) . . ?
C17 N1 Sn2 162.4(8) . . ?
C34 N2 Sn1 163.3(8) . 1_456 ?
C2 C1 Sn1 111.1(6) . . ?
C2 C1 H1A 109.4 . . ?
Sn1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
Sn1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C1 C2 C3 115.0(9) . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C2 C3 C4 113.1(10) . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Sn1 117.4(8) . . ?
C6 C5 H5A 108.0 . . ?
Sn1 C5 H5A 108.0 . . ?
C6 C5 H5B 108.0 . . ?
Sn1 C5 H5B 108.0 . . ?
H5A C5 H5B 107.2 . . ?
C5 C6 C7 112.1(9) . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 C8 113.3(9) . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 S2 122.8(7) . . ?
C10 C9 S1 120.9(7) . . ?
S2 C9 S1 116.1(5) . . ?
C9 C10 C17 120.0(9) . . ?
C9 C10 C11 123.0(8) . . ?
C17 C10 C11 117.0(8) . . ?
C12 C11 C16 116.7(10) . . ?
C12 C11 C10 121.6(8) . . ?
C16 C11 C10 121.7(9) . . ?
C11 C12 C13 121.5(10) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 120.0(10) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.6(11) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 118.6(10) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 C11 122.5(11) . . ?
C15 C16 H16 118.7 . . ?
C11 C16 H16 118.7 . . ?
N1 C17 C10 175.8(9) . . ?
C19 C18 Sn2 114.1(7) . . ?
C19 C18 H18A 108.7 . . ?
Sn2 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
Sn2 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 113.3(9) . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 C21 113.6(10) . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 Sn2 115.3(7) . . ?
C23 C22 H22A 108.4 . . ?
Sn2 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
Sn2 C22 H22B 108.4 . . ?
H22A C22 H22B 107.5 . . ?
C22 C23 C24 113.1(8) . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 C25 113.5(9) . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
C25 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 S4 123.8(7) . . ?
C27 C26 S3 120.8(7) . . ?
S4 C26 S3 115.4(5) . . ?
C26 C27 C34 117.3(8) . . ?
C26 C27 C28 126.4(8) . . ?
C34 C27 C28 116.1(8) . . ?
C33 C28 C29 117.3(10) . . ?
C33 C28 C27 122.1(10) . . ?
C29 C28 C27 120.6(9) . . ?
C30 C29 C28 120.7(10) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.6(11) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 120.3(11) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 118.3(11) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C32 C33 C28 123.8(12) . . ?
C32 C33 H33 118.1 . . ?
C28 C33 H33 118.1 . . ?
N2 C34 C27 176.8(10) . . ?

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 C1 C2 C3 -170.6(8) . . . . ?
C1 C2 C3 C4 -176.8(10) . . . . ?
Sn1 C5 C6 C7 -64.0(11) . . . . ?
C5 C6 C7 C8 179.1(10) . . . . ?
Sn1 S2 C9 C10 176.7(8) . . . . ?
Sn1 S2 C9 S1 1.7(5) . . . . ?
Sn1 S1 C9 C10 -176.9(8) . . . . ?
Sn1 S1 C9 S2 -1.8(5) . . . . ?
S2 C9 C10 C17 -7.6(13) . . . . ?
S1 C9 C10 C17 167.2(7) . . . . ?
S2 C9 C10 C11 173.5(7) . . . . ?
S1 C9 C10 C11 -11.8(14) . . . . ?
C9 C10 C11 C12 -53.7(14) . . . . ?
C17 C10 C11 C12 127.3(10) . . . . ?
C9 C10 C11 C16 125.7(10) . . . . ?
C17 C10 C11 C16 -53.2(13) . . . . ?
C16 C11 C12 C13 0.0(14) . . . . ?
C10 C11 C12 C13 179.5(9) . . . . ?
C11 C12 C13 C14 1.3(16) . . . . ?
C12 C13 C14 C15 -2.5(17) . . . . ?
C13 C14 C15 C16 2.4(17) . . . . ?
C14 C15 C16 C11 -1.1(16) . . . . ?
C12 C11 C16 C15 0.0(15) . . . . ?
C10 C11 C16 C15 -179.5(10) . . . . ?
Sn2 C18 C19 C20 79.0(10) . . . . ?
C18 C19 C20 C21 71.5(13) . . . . ?
Sn2 C22 C23 C24 75.1(10) . . . . ?
C22 C23 C24 C25 179.4(10) . . . . ?
Sn2 S4 C26 C27 -175.8(9) . . . . ?
Sn2 S4 C26 S3 2.3(5) . . . . ?
Sn2 S3 C26 C27 175.8(9) . . . . ?
Sn2 S3 C26 S4 -2.4(5) . . . . ?
S4 C26 C27 C34 10.6(14) . . . . ?
S3 C26 C27 C34 -167.4(7) . . . . ?
S4 C26 C27 C28 -174.0(8) . . . . ?
S3 C26 C27 C28 8.0(15) . . . . ?
C26 C27 C28 C33 -135.7(11) . . . . ?
C34 C27 C28 C33 39.7(14) . . . . ?
C26 C27 C28 C29 46.9(16) . . . . ?
C34 C27 C28 C29 -137.6(10) . . . . ?
C33 C28 C29 C30 2.8(16) . . . . ?
C27 C28 C29 C30 -179.7(10) . . . . ?
C28 C29 C30 C31 -1.5(17) . . . . ?
C29 C30 C31 C32 -0.2(18) . . . . ?
C30 C31 C32 C33 0.4(19) . . . . ?
C31 C32 C33 C28 1.1(19) . . . . ?
C29 C28 C33 C32 -2.7(17) . . . . ?
C27 C28 C33 C32 179.9(11) . . . . ?

_refine_diff_density_max         3.330
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.197

####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc243lmh
_database_code_depnum_ccdc_archive 'CCDC 1969666'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H22 N2 S4 Sn2'
_chemical_formula_sum            'C22 H22 N2 S4 Sn2'
_chemical_formula_weight         680.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.7459(3)
_cell_length_b                   10.8694(2)
_cell_length_c                   18.1443(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2513.72(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    20533
_cell_measurement_theta_min      3.9160
_cell_measurement_theta_max      30.2500

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.454
_exptl_crystal_size_mid          0.428
_exptl_crystal_size_min          0.407
_exptl_absorpt_coefficient_mu    2.332
_shelx_estimated_absorpt_T_min   0.417
_shelx_estimated_absorpt_T_max   0.450
_exptl_absorpt_correction_T_min  0.90904
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.866
_oxdiff_exptl_absorpt_empirical_full_max 1.163
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            41629
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.333
_diffrn_reflns_theta_max         30.461
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6959
_reflns_number_gt                6501
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.885
_reflns_Friedel_fraction_max     0.881
_reflns_Friedel_fraction_full    0.998

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+3.7477P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.12(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6959
_refine_ls_number_parameters     276
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.40397(3) 0.50645(3) 0.34962(2) 0.01419(12) Uani 1 1 d . . . . .
Sn2 Sn 0.34771(3) 0.00745(3) 0.64983(2) 0.01523(13) Uani 1 1 d . . . . .
N1 N 0.4665(4) 0.9021(4) 0.5635(3) 0.0250(11) Uani 1 1 d . . . . .
N2 N 0.2779(4) 0.4058(4) 0.4338(3) 0.0240(10) Uani 1 1 d . . . . .
S1 S 0.41460(11) 0.63899(14) 0.45780(12) 0.0201(3) Uani 1 1 d . . . . .
S2 S 0.53716(11) 0.67345(13) 0.32149(11) 0.0186(3) Uani 1 1 d . . . . .
S3 S 0.22578(11) 0.18503(13) 0.68195(11) 0.0193(3) Uani 1 1 d . . . . .
S4 S 0.34205(10) 0.14510(13) 0.54325(12) 0.0190(3) Uani 1 1 d . . . . .
C1 C 0.5072(4) 0.7283(5) 0.4094(3) 0.0149(10) Uani 1 1 d . . . . .
C2 C 0.5458(4) 0.8348(5) 0.4397(3) 0.0156(10) Uani 1 1 d . . . . .
C3 C 0.5013(5) 0.8699(5) 0.5083(3) 0.0197(11) Uani 1 1 d . . . . .
C4 C 0.6259(5) 0.9210(6) 0.4104(4) 0.0196(13) Uani 1 1 d . . . . .
C5 C 0.7095(4) 0.8803(6) 0.3670(3) 0.0192(12) Uani 1 1 d . . . . .
H5 H 0.713705 0.796220 0.353014 0.023 Uiso 1 1 calc R U . . .
C6 C 0.7871(5) 0.9628(6) 0.3439(4) 0.0231(12) Uani 1 1 d . . . . .
H6 H 0.844589 0.934045 0.315458 0.028 Uiso 1 1 calc R U . . .
C7 C 0.7805(5) 1.0853(6) 0.3623(4) 0.0299(16) Uani 1 1 d . . . . .
H7 H 0.832023 1.141619 0.345099 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6980(5) 1.1265(6) 0.4062(4) 0.0313(15) Uani 1 1 d . . . . .
H8 H 0.694369 1.210502 0.420456 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6215(5) 1.0448(6) 0.4290(4) 0.0253(15) Uani 1 1 d . . . . .
H9 H 0.564669 1.073986 0.457941 0.030 Uiso 1 1 calc R U . . .
C10 C 0.2781(5) 0.5396(7) 0.2763(4) 0.0268(13) Uani 1 1 d . . . . .
H10A H 0.305965 0.561652 0.227677 0.040 Uiso 1 1 calc R U . . .
H10B H 0.235046 0.607324 0.295122 0.040 Uiso 1 1 calc R U . . .
H10C H 0.235108 0.465235 0.272012 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4913(7) 0.3376(5) 0.3518(5) 0.046(2) Uani 1 1 d . . . . .
H11A H 0.549879 0.342894 0.316974 0.069 Uiso 1 1 calc R U . . .
H11B H 0.445282 0.269258 0.337821 0.069 Uiso 1 1 calc R U . . .
H11C H 0.518549 0.323660 0.401604 0.069 Uiso 1 1 calc R U . . .
C12 C 0.2472(4) 0.3738(5) 0.4905(3) 0.0161(10) Uani 1 1 d . . . . .
C13 C 0.2082(4) 0.3389(5) 0.5611(3) 0.0169(10) Uani 1 1 d . . . . .
C14 C 0.1271(5) 0.4228(5) 0.5916(3) 0.0147(12) Uani 1 1 d . . . . .
C15 C 0.1268(6) 0.5480(6) 0.5735(4) 0.0246(15) Uani 1 1 d . . . . .
H15 H 0.181526 0.580564 0.543791 0.030 Uiso 1 1 calc R U . . .
C16 C 0.0488(6) 0.6244(6) 0.5981(5) 0.0317(15) Uani 1 1 d . . . . .
H16 H 0.049284 0.708666 0.584281 0.038 Uiso 1 1 calc R U . . .
C17 C -0.0305(5) 0.5806(6) 0.6428(4) 0.0290(15) Uani 1 1 d . . . . .
H17 H -0.084028 0.634059 0.660072 0.035 Uiso 1 1 calc R U . . .
C18 C -0.0305(5) 0.4572(8) 0.6620(4) 0.0272(14) Uani 1 1 d . . . . .
H18 H -0.084426 0.426407 0.693089 0.033 Uiso 1 1 calc R U . . .
C19 C 0.0464(4) 0.3782(5) 0.6366(3) 0.0198(11) Uani 1 1 d . . . . .
H19 H 0.044574 0.293656 0.649821 0.024 Uiso 1 1 calc R U . . .
C20 C 0.2513(4) 0.2364(4) 0.5922(3) 0.0143(9) Uani 1 1 d . . . . .
C21 C 0.2474(7) -0.1471(6) 0.6408(5) 0.0442(18) Uani 1 1 d . . . . .
H21A H 0.283847 -0.213244 0.614483 0.066 Uiso 1 1 calc R U . . .
H21B H 0.184004 -0.123985 0.613550 0.066 Uiso 1 1 calc R U . . .
H21C H 0.227908 -0.175652 0.690166 0.066 Uiso 1 1 calc R U . . .
C22 C 0.4743(6) 0.0145(7) 0.7247(5) 0.0340(19) Uani 1 1 d . . . . .
H22A H 0.534954 -0.028080 0.703503 0.051 Uiso 1 1 calc R U . . .
H22B H 0.454019 -0.025737 0.770919 0.051 Uiso 1 1 calc R U . . .
H22C H 0.492595 0.100499 0.734502 0.051 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 C10 2.115(6) . ?
Sn1 C11 2.146(6) . ?
Sn1 S1 2.439(2) . ?
Sn1 N2 2.472(5) . ?
Sn1 S2 2.5372(14) . ?
Sn2 C22 2.110(7) . ?
Sn2 C21 2.118(6) . ?
Sn2 S4 2.446(2) . ?
Sn2 N1 2.462(5) 1_545 ?
Sn2 S3 2.5456(15) . ?
N1 C3 1.149(7) . ?
N2 C12 1.155(7) . ?
S1 C1 1.763(6) . ?
S2 C1 1.744(5) . ?
S3 C20 1.753(5) . ?
S4 C20 1.764(5) . ?
C1 C2 1.373(7) . ?
C2 C3 1.421(8) . ?
C2 C4 1.484(9) . ?
C4 C9 1.388(9) . ?
C4 C5 1.397(9) . ?
C5 C6 1.398(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(10) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.424(7) . ?
C13 C20 1.364(7) . ?
C13 C14 1.485(8) . ?
C14 C19 1.400(8) . ?
C14 C15 1.401(9) . ?
C15 C16 1.370(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
C10 Sn1 C11 123.4(3) . . ?
C10 Sn1 S1 116.6(2) . . ?
C11 Sn1 S1 117.5(2) . . ?
C10 Sn1 N2 88.3(2) . . ?
C11 Sn1 N2 87.0(3) . . ?
S1 Sn1 N2 78.49(13) . . ?
C10 Sn1 S2 105.0(2) . . ?
C11 Sn1 S2 105.6(2) . . ?
S1 Sn1 S2 72.67(5) . . ?
N2 Sn1 S2 151.14(14) . . ?
C22 Sn2 C21 122.7(3) . . ?
C22 Sn2 S4 120.6(3) . . ?
C21 Sn2 S4 114.0(2) . . ?
C22 Sn2 N1 87.5(2) . 1_545 ?
C21 Sn2 N1 87.3(3) . 1_545 ?
S4 Sn2 N1 78.43(13) . 1_545 ?
C22 Sn2 S3 107.0(2) . . ?
C21 Sn2 S3 104.5(2) . . ?
S4 Sn2 S3 72.50(5) . . ?
N1 Sn2 S3 150.93(14) 1_545 . ?
C3 N1 Sn2 159.0(5) . 1_565 ?
C12 N2 Sn1 154.7(4) . . ?
C1 S1 Sn1 87.77(18) . . ?
C1 S2 Sn1 85.08(19) . . ?
C20 S3 Sn2 85.16(18) . . ?
C20 S4 Sn2 88.03(17) . . ?
C2 C1 S2 125.2(4) . . ?
C2 C1 S1 120.3(4) . . ?
S2 C1 S1 114.5(3) . . ?
C1 C2 C3 115.8(5) . . ?
C1 C2 C4 129.5(5) . . ?
C3 C2 C4 114.7(5) . . ?
N1 C3 C2 177.8(6) . . ?
C9 C4 C5 118.3(6) . . ?
C9 C4 C2 119.9(6) . . ?
C5 C4 C2 121.8(6) . . ?
C4 C5 C6 120.3(6) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 120.4(6) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 119.7(6) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 119.8(6) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C4 121.5(6) . . ?
C8 C9 H9 119.3 . . ?
C4 C9 H9 119.3 . . ?
Sn1 C10 H10A 109.5 . . ?
Sn1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Sn1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Sn1 C11 H11A 109.5 . . ?
Sn1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Sn1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 177.9(6) . . ?
C20 C13 C12 116.7(5) . . ?
C20 C13 C14 128.8(5) . . ?
C12 C13 C14 114.5(5) . . ?
C19 C14 C15 118.1(5) . . ?
C19 C14 C13 121.1(5) . . ?
C15 C14 C13 120.7(5) . . ?
C16 C15 C14 121.0(6) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.9(6) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 118.8(6) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 121.1(6) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C14 120.0(6) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C13 C20 S3 124.8(4) . . ?
C13 C20 S4 121.0(4) . . ?
S3 C20 S4 114.2(3) . . ?
Sn2 C21 H21A 109.5 . . ?
Sn2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Sn2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Sn2 C22 H22A 109.5 . . ?
Sn2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Sn2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 C1 C2 -175.4(5) . . . . ?
Sn1 S2 C1 S1 1.3(3) . . . . ?
Sn1 S1 C1 C2 175.5(4) . . . . ?
Sn1 S1 C1 S2 -1.3(3) . . . . ?
S2 C1 C2 C3 172.5(4) . . . . ?
S1 C1 C2 C3 -3.9(7) . . . . ?
S2 C1 C2 C4 -5.9(9) . . . . ?
S1 C1 C2 C4 177.6(5) . . . . ?
C1 C2 C4 C9 150.7(6) . . . . ?
C3 C2 C4 C9 -27.8(8) . . . . ?
C1 C2 C4 C5 -32.3(9) . . . . ?
C3 C2 C4 C5 149.3(6) . . . . ?
C9 C4 C5 C6 0.9(9) . . . . ?
C2 C4 C5 C6 -176.2(6) . . . . ?
C4 C5 C6 C7 -1.6(9) . . . . ?
C5 C6 C7 C8 2.2(10) . . . . ?
C6 C7 C8 C9 -2.1(10) . . . . ?
C7 C8 C9 C4 1.5(11) . . . . ?
C5 C4 C9 C8 -0.8(10) . . . . ?
C2 C4 C9 C8 176.3(6) . . . . ?
C20 C13 C14 C19 -34.1(9) . . . . ?
C12 C13 C14 C19 147.7(6) . . . . ?
C20 C13 C14 C15 148.5(6) . . . . ?
C12 C13 C14 C15 -29.6(7) . . . . ?
C19 C14 C15 C16 -1.2(10) . . . . ?
C13 C14 C15 C16 176.3(6) . . . . ?
C14 C15 C16 C17 1.5(11) . . . . ?
C15 C16 C17 C18 -0.6(11) . . . . ?
C16 C17 C18 C19 -0.6(10) . . . . ?
C17 C18 C19 C14 0.9(10) . . . . ?
C15 C14 C19 C18 0.0(9) . . . . ?
C13 C14 C19 C18 -177.4(5) . . . . ?
C12 C13 C20 S3 173.2(4) . . . . ?
C14 C13 C20 S3 -5.0(8) . . . . ?
C12 C13 C20 S4 -5.5(7) . . . . ?
C14 C13 C20 S4 176.4(4) . . . . ?
Sn2 S3 C20 C13 178.4(5) . . . . ?
Sn2 S3 C20 S4 -2.9(3) . . . . ?
Sn2 S4 C20 C13 -178.2(4) . . . . ?
Sn2 S4 C20 S3 3.0(3) . . . . ?

_refine_diff_density_max         1.747
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.112

