data_c24043s 
 
_audit_creation_method            'SHELXL-2019/3 and CIFFIX' 
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2025). 
# CIFFIX: https://xray.uky.edu/Resources/scripts/ciffix 
_audit_update_record              ? 
 
_shelx_SHELXL_version_number      '2019/3' 
 
_publ_section_exptl_refinement 
; 
H atoms were found in difference Fourier maps, but subsequently included 
in the refinement using riding models, with constrained distances set to 
0.95 Å (Cₛₚ₂H) and 0.99 Å (R₂CH₂).  Uiso(H) values were set to 
1.2Ueq of the attached atom. 
 
A region of poorly-defined electron density could not be accounted for in 
a satisfactory way by modelling it as solvent.  It was incorporated using 
the SQUEEZE method (van der Sluis & Spek, 1990), as implemented in Platon 
(Spek, 2015). With SHELXL-20xx, this allows for the contribution from any 
unmodelled electron density to be added to the calculated intensities via 
the ABIN command, which obtains the required information from a file with 
a .fab extension (generated by Platon). 
; 
 
_publ_section_references 
; 
Bruker-AXS (2023). 
  APEX5 Bruker-AXS Inc., Madison, WI, USA. 
 
Hope, H. (1994). 
  Prog. Inorg. Chem. 41, 1--19. 
 
Krause, L., Herbst-Irmer, R., Sheldrick, G.M. & Stalke, D. (2015). 
  J. Appl. Cryst. 48, 3--10. 
 
Parkin, S. & Hope, H. (1998). 
  J. Appl. Cryst. 31, 945--953. 
 
Parkin, S. (2000). 
  Acta Cryst. A56, 157--162. 
 
Parkin, S. (2013). 
  CIFFIX, https://xray.uky.edu/Resources/scripts/ciffix 
 
Sheldrick, G.M. (2008). 
  Acta Cryst. A64, 112--122. 
 
Sheldrick, G.M. (2015a). 
  Acta Cryst. A71, 3--8. 
 
Sheldrick, G.M. (2015b). 
  Acta Cryst. C71, 3--8. 
 
Spek, A.L. (2015). 
  Acta Cryst. C71, 9--18. 
 
Sluis, P. van der & Spek, A.L. (1990). 
  Acta Cryst. A46, 194--201. 
 
Spek, A.L. (2020). 
  Acta Cryst. E76, 1--11. 
 
Westrip, S.P. (2010). 
  J. Appl. Cryst. 43, 920--925. 
; 
 
_publ_section_acknowledgements 
; 
The D8 Venture diffractometer was funded by the NSF (MRI CHE1625732), 
and by the University of Kentucky. 
; 
 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C35 H25 N5 O2 S2 Sn' 
_chemical_formula_sum             'C35 H25 N5 O2 S2 Sn' 
_chemical_formula_weight          730.41 
 
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' 
 'N'  'N'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 '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' 
 
_space_group_crystal_system       monoclinic 
_space_group_IT_number            15 
_space_group_name_H-M_alt         'C 2/c' 
_space_group_name_Hall            '-C 2yc' 
 
_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+1/2, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y, z-1/2' 
 '-x+1/2, -y+1/2, -z' 
 'x+1/2, -y+1/2, z-1/2' 
 
_cell_length_a                    24.4608(4) 
_cell_length_b                    10.8422(2) 
_cell_length_c                    25.6841(4) 
_cell_angle_alpha                 90 
_cell_angle_beta                  97.456(1) 
_cell_angle_gamma                 90 
_cell_volume                      6754.1(2) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     100.0(2) 
_cell_measurement_reflns_used     9927 
_cell_measurement_theta_min       3.47 
_cell_measurement_theta_max       74.91 
 
_exptl_crystal_description        'cut block' 
_exptl_crystal_colour             yellow 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.437 
_exptl_crystal_F_000              2944 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.200 
_exptl_crystal_size_mid           0.150 
_exptl_crystal_size_min           0.100 
_exptl_absorpt_coefficient_mu     7.483 
_shelx_estimated_absorpt_T_min    0.316 
_shelx_estimated_absorpt_T_max    0.522 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.486 
_exptl_absorpt_correction_T_max   0.734 
_exptl_absorpt_process_details    'SADABS (Krause et al., 2015)' 
_exptl_absorpt_special_details 
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by X-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the X-ray beam cross section, absorption by the crystal 
mount, scan truncation etc. These account, by and large, for the difference 
between SHELX estimates of Tmin and Tmax and the _exptl_absorpt_correction_ 
values. 
; 
 
_exptl_special_details 
; 
The crystal was mounted using polyisobutene oil on the tip of a fine glass 
fibre, which was fastened in a copper mounting pin with electrical solder. 
It was placed directly into the cold gas stream of a liquid-nitrogen based 
cryostat (Hope, 1994; Parkin & Hope, 1998). 
 
Diffraction data were collected with the crystal at 100K. 
; 
 
_diffrn_ambient_temperature       100.0(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    'microsource' 
_diffrn_measurement_device_type   'Bruker D8 Venture dual source' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  7.41 
_diffrn_reflns_number             48926 
_diffrn_reflns_av_unetI/netI      0.0348 
_diffrn_reflns_av_R_equivalents   0.0358 
_diffrn_reflns_limit_h_min        -25 
_diffrn_reflns_limit_h_max        30 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -32 
_diffrn_reflns_limit_l_max        32 
_diffrn_reflns_theta_min          3.471 
_diffrn_reflns_theta_max          74.901 
_diffrn_reflns_theta_full         67.679 
_diffrn_measured_fraction_theta_max                0.993 
_diffrn_measured_fraction_theta_full               0.996 
_diffrn_reflns_Laue_measured_fraction_max          0.993 
_diffrn_reflns_Laue_measured_fraction_full         0.996 
_diffrn_reflns_point_group_measured_fraction_max   0.993 
_diffrn_reflns_point_group_measured_fraction_full  0.996 
 
_reflns_number_total              6902 
_reflns_number_gt                 6507 
_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. 
 
Structure factors included contributions from the .fab file. 
 
_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        'APEX5 (Bruker-AXS, 2023)' 
_computing_cell_refinement        'APEX5 (Bruker-AXS, 2023)' 
_computing_data_reduction         'APEX5 (Bruker-AXS, 2023)' 
_computing_structure_solution     'SHELXT (Sheldrick, 2015a)' 
_computing_structure_refinement   'SHELXL-2019/3 (Sheldrick, 2015b)' 
_computing_molecular_graphics     'XP in SHELXTL (Sheldrick, 2008)' 
_computing_publication_material 
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)' 
 
_refine_special_details 
; 
Refinement progress was checked using Platon (Spek, 2020) and by 
an R-tensor (Parkin, 2000). The final model was further checked 
with the IUCr utility checkCIF. 
; 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0155P)²+1.9697P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    difmap 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      'SHELXL-2019/2 (Sheldrick 2019)' 
_refine_ls_extinction_coef        0.000127(11) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          6902 
_refine_ls_number_parameters      408 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0238 
_refine_ls_R_factor_gt            0.0221 
_refine_ls_wR_factor_ref          0.0495 
_refine_ls_wR_factor_gt           0.0489 
_refine_ls_goodness_of_fit_ref    1.060 
_refine_ls_restrained_S_all       1.060 
_refine_ls_shift/su_max           0.006 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
S1 S 0.06553(2) 0.25169(4) 0.72470(2) 0.02092(9) Uani 1 1 d . . . . . 
S2 S 0.35835(2) 0.45146(5) 0.52601(2) 0.02553(10) Uani 1 1 d . . . . . 
O1 O 0.03611(5) 0.27580(13) 0.61286(5) 0.0279(3) Uani 1 1 d . . . . . 
O2 O 0.25538(6) 0.41919(15) 0.47095(5) 0.0327(3) Uani 1 1 d . . . . . 
N1 N 0.16629(6) 0.33537(14) 0.73091(6) 0.0191(3) Uani 1 1 d . . . . . 
N2 N 0.12743(6) 0.31441(14) 0.64523(5) 0.0175(3) Uani 1 1 d . . . . . 
N3 N 0.15424(6) 0.34760(13) 0.55251(5) 0.0184(3) Uani 1 1 d . . . . . 
N4 N 0.25871(6) 0.39628(14) 0.56066(5) 0.0189(3) Uani 1 1 d . . . . . 
N5 N 0.33689(6) 0.41103(15) 0.62151(6) 0.0212(3) Uani 1 1 d . . . . . 
C1 C 0.12350(7) 0.30436(16) 0.69795(7) 0.0175(3) Uani 1 1 d . . . . . 
C2 C 0.15519(7) 0.31845(16) 0.78220(7) 0.0177(3) Uani 1 1 d . . . . . 
C3 C 0.19201(8) 0.34456(17) 0.82712(7) 0.0224(4) Uani 1 1 d . . . . . 
H3 H 0.228425 0.371860 0.824370 0.027 Uiso 1 1 calc R U . . . 
C4 C 0.17414(8) 0.32968(18) 0.87574(7) 0.0242(4) Uani 1 1 d . . . . . 
H4 H 0.198412 0.348306 0.906683 0.029 Uiso 1 1 calc R U . . . 
C5 C 0.12064(8) 0.28744(19) 0.87989(7) 0.0276(4) Uani 1 1 d . . . . . 
H5 H 0.109272 0.278464 0.913680 0.033 Uiso 1 1 calc R U . . . 
C6 C 0.08412(8) 0.25862(19) 0.83589(7) 0.0252(4) Uani 1 1 d . . . . . 
H6 H 0.048115 0.228971 0.838868 0.030 Uiso 1 1 calc R U . . . 
C7 C 0.10204(7) 0.27462(16) 0.78699(7) 0.0193(3) Uani 1 1 d . . . . . 
C8 C 0.08397(7) 0.30119(17) 0.60747(7) 0.0198(4) Uani 1 1 d . . . . . 
C9 C 0.10065(7) 0.32567(17) 0.55387(7) 0.0207(4) Uani 1 1 d . . . . . 
C10 C 0.06306(8) 0.3305(2) 0.50872(8) 0.0303(4) Uani 1 1 d . . . . . 
H10 H 0.025093 0.314089 0.509882 0.036 Uiso 1 1 calc R U . . . 
C11 C 0.08226(9) 0.3601(2) 0.46164(8) 0.0363(5) Uani 1 1 d . . . . . 
H11 H 0.057238 0.364911 0.430170 0.044 Uiso 1 1 calc R U . . . 
C12 C 0.13785(8) 0.3825(2) 0.46060(7) 0.0307(5) Uani 1 1 d . . . . . 
H12 H 0.151492 0.402420 0.428650 0.037 Uiso 1 1 calc R U . . . 
C13 C 0.17301(8) 0.37512(17) 0.50720(7) 0.0216(4) Uani 1 1 d . . . . . 
C14 C 0.23379(8) 0.39949(17) 0.51067(7) 0.0216(4) Uani 1 1 d . . . . . 
C15 C 0.31430(7) 0.41662(16) 0.57289(7) 0.0184(3) Uani 1 1 d . . . . . 
C16 C 0.39315(7) 0.43381(16) 0.62492(7) 0.0204(4) Uani 1 1 d . . . . . 
C17 C 0.43022(8) 0.4345(2) 0.67118(8) 0.0298(4) Uani 1 1 d . . . . . 
H17 H 0.417802 0.418255 0.704047 0.036 Uiso 1 1 calc R U . . . 
C18 C 0.48527(8) 0.45909(19) 0.66840(8) 0.0317(4) Uani 1 1 d . . . . . 
H18 H 0.510685 0.459547 0.699682 0.038 Uiso 1 1 calc R U . . . 
C19 C 0.50401(8) 0.48316(19) 0.62059(9) 0.0312(4) Uani 1 1 d . . . . . 
H19 H 0.541991 0.499991 0.619683 0.037 Uiso 1 1 calc R U . . . 
C20 C 0.46824(8) 0.48294(19) 0.57451(8) 0.0302(4) Uani 1 1 d . . . . . 
H20 H 0.481077 0.499634 0.541872 0.036 Uiso 1 1 calc R U . . . 
C21 C 0.41263(7) 0.45758(17) 0.57692(7) 0.0227(4) Uani 1 1 d . . . . . 
C22 C 0.25334(7) 0.19538(17) 0.65413(7) 0.0210(4) Uani 1 1 d . . . . . 
H22A H 0.272627 0.163260 0.625362 0.025 Uiso 1 1 calc R U . . . 
H22B H 0.281685 0.215619 0.684014 0.025 Uiso 1 1 calc R U . . . 
C23 C 0.20842(7) 0.55280(16) 0.64847(7) 0.0196(4) Uani 1 1 d . . . . . 
H23A H 0.194585 0.562263 0.682805 0.024 Uiso 1 1 calc R U . . . 
H23B H 0.245976 0.588302 0.651328 0.024 Uiso 1 1 calc R U . . . 
Sn1 Sn 0.21068(2) 0.36107(2) 0.62797(2) 0.01570(5) 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 C22 2.1413(18) . ? 
Sn1 C23 2.1469(17) . ? 
Sn1 N2 2.1984(14) . ? 
Sn1 N3 2.2338(14) . ? 
Sn1 N4 2.2455(14) . ? 
S1 C7 1.7459(17) . ? 
S1 C1 1.7497(17) . ? 
S2 C21 1.7396(19) . ? 
S2 C15 1.7578(17) . ? 
O1 C8 1.228(2) . ? 
O2 C14 1.227(2) . ? 
N1 C1 1.302(2) . ? 
N1 C2 1.391(2) . ? 
N2 C8 1.351(2) . ? 
N2 C1 1.374(2) . ? 
N3 C9 1.337(2) . ? 
N3 C13 1.339(2) . ? 
N4 C14 1.348(2) . ? 
N4 C15 1.373(2) . ? 
N5 C15 1.300(2) . ? 
N5 C16 1.390(2) . ? 
C2 C3 1.397(2) . ? 
C2 C7 1.404(2) . ? 
C3 C4 1.385(3) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.404(3) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.382(3) . ? 
C5 H5 0.9500 . ? 
C6 C7 1.394(2) . ? 
C6 H6 0.9500 . ? 
C8 C9 1.509(2) . ? 
C9 C10 1.384(3) . ? 
C10 C11 1.390(3) . ? 
C10 H10 0.9500 . ? 
C11 C12 1.385(3) . ? 
C11 H11 0.9500 . ? 
C12 C13 1.382(3) . ? 
C12 H12 0.9500 . ? 
C13 C14 1.501(2) . ? 
C16 C17 1.398(3) . ? 
C16 C21 1.402(2) . ? 
C17 C18 1.384(3) . ? 
C17 H17 0.9500 . ? 
C18 C19 1.390(3) . ? 
C18 H18 0.9500 . ? 
C19 C20 1.378(3) . ? 
C19 H19 0.9500 . ? 
C20 C21 1.397(3) . ? 
C20 H20 0.9500 . ? 
C22 C221 1.495(2) . ? 
C22 H22A 0.9900 . ? 
C22 H22B 0.9900 . ? 
C221 C222 1.392(2) . ? 
C221 C226 1.395(2) . ? 
C222 C223 1.388(3) . ? 
C222 H222 0.9500 . ? 
C223 C224 1.386(3) . ? 
C223 H223 0.9500 . ? 
C224 C225 1.386(3) . ? 
C224 H224 0.9500 . ? 
C225 C226 1.384(3) . ? 
C225 H225 0.9500 . ? 
C226 H226 0.9500 . ? 
C23 C231 1.491(2) . ? 
C23 H23A 0.9900 . ? 
C23 H23B 0.9900 . ? 
C231 C236 1.396(3) . ? 
C231 C232 1.398(3) . ? 
C232 C233 1.388(3) . ? 
C232 H232 0.9500 . ? 
C233 C234 1.385(3) . ? 
C233 H233 0.9500 . ? 
C234 C235 1.385(3) . ? 
C234 H234 0.9500 . ? 
C235 C236 1.388(3) . ? 
C235 H235 0.9500 . ? 
C236 H236 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 
C22 Sn1 C23 139.68(7) . . ? 
C22 Sn1 N2 99.79(6) . . ? 
C23 Sn1 N2 96.85(6) . . ? 
C22 Sn1 N3 116.01(6) . . ? 
C23 Sn1 N3 104.09(6) . . ? 
N2 Sn1 N3 71.07(5) . . ? 
C22 Sn1 N4 95.85(6) . . ? 
C23 Sn1 N4 93.26(6) . . ? 
N2 Sn1 N4 141.74(5) . . ? 
N3 Sn1 N4 70.68(5) . . ? 
C7 S1 C1 88.23(8) . . ? 
C21 S2 C15 88.24(8) . . ? 
C1 N1 C2 110.02(14) . . ? 
C8 N2 C1 123.36(14) . . ? 
C8 N2 Sn1 122.89(11) . . ? 
C1 N2 Sn1 113.71(11) . . ? 
C9 N3 C13 120.68(15) . . ? 
C9 N3 Sn1 119.11(11) . . ? 
C13 N3 Sn1 119.77(12) . . ? 
C14 N4 C15 121.71(14) . . ? 
C14 N4 Sn1 121.37(11) . . ? 
C15 N4 Sn1 116.91(11) . . ? 
C15 N5 C16 110.27(15) . . ? 
N1 C1 N2 117.84(15) . . ? 
N1 C1 S1 116.93(13) . . ? 
N2 C1 S1 125.22(13) . . ? 
N1 C2 C3 124.82(16) . . ? 
N1 C2 C7 115.10(15) . . ? 
C3 C2 C7 120.06(16) . . ? 
C4 C3 C2 118.42(17) . . ? 
C4 C3 H3 120.8 . . ? 
C2 C3 H3 120.8 . . ? 
C3 C4 C5 120.86(17) . . ? 
C3 C4 H4 119.6 . . ? 
C5 C4 H4 119.6 . . ? 
C6 C5 C4 121.44(17) . . ? 
C6 C5 H5 119.3 . . ? 
C4 C5 H5 119.3 . . ? 
C5 C6 C7 117.60(17) . . ? 
C5 C6 H6 121.2 . . ? 
C7 C6 H6 121.2 . . ? 
C6 C7 C2 121.60(16) . . ? 
C6 C7 S1 128.66(14) . . ? 
C2 C7 S1 109.70(12) . . ? 
O1 C8 N2 128.04(16) . . ? 
O1 C8 C9 121.11(16) . . ? 
N2 C8 C9 110.83(15) . . ? 
N3 C9 C10 121.21(16) . . ? 
N3 C9 C8 115.92(15) . . ? 
C10 C9 C8 122.82(16) . . ? 
C9 C10 C11 118.34(18) . . ? 
C9 C10 H10 120.8 . . ? 
C11 C10 H10 120.8 . . ? 
C12 C11 C10 120.04(18) . . ? 
C12 C11 H11 120.0 . . ? 
C10 C11 H11 120.0 . . ? 
C13 C12 C11 118.37(18) . . ? 
C13 C12 H12 120.8 . . ? 
C11 C12 H12 120.8 . . ? 
N3 C13 C12 121.36(17) . . ? 
N3 C13 C14 115.87(15) . . ? 
C12 C13 C14 122.76(16) . . ? 
O2 C14 N4 127.30(17) . . ? 
O2 C14 C13 120.75(16) . . ? 
N4 C14 C13 111.95(15) . . ? 
N5 C15 N4 119.82(15) . . ? 
N5 C15 S2 116.49(13) . . ? 
N4 C15 S2 123.68(13) . . ? 
N5 C16 C17 125.63(16) . . ? 
N5 C16 C21 115.08(16) . . ? 
C17 C16 C21 119.29(17) . . ? 
C18 C17 C16 119.04(18) . . ? 
C18 C17 H17 120.5 . . ? 
C16 C17 H17 120.5 . . ? 
C17 C18 C19 121.10(19) . . ? 
C17 C18 H18 119.4 . . ? 
C19 C18 H18 119.4 . . ? 
C20 C19 C18 120.87(18) . . ? 
C20 C19 H19 119.6 . . ? 
C18 C19 H19 119.6 . . ? 
C19 C20 C21 118.42(18) . . ? 
C19 C20 H20 120.8 . . ? 
C21 C20 H20 120.8 . . ? 
C20 C21 C16 121.27(17) . . ? 
C20 C21 S2 128.82(15) . . ? 
C16 C21 S2 109.91(13) . . ? 
C221 C22 Sn1 114.11(12) . . ? 
C221 C22 H22A 108.7 . . ? 
Sn1 C22 H22A 108.7 . . ? 
C221 C22 H22B 108.7 . . ? 
Sn1 C22 H22B 108.7 . . ? 
H22A C22 H22B 107.6 . . ? 
C222 C221 C226 118.71(17) . . ? 
C222 C221 C22 120.42(16) . . ? 
C226 C221 C22 120.86(15) . . ? 
C223 C222 C221 120.84(17) . . ? 
C223 C222 H222 119.6 . . ? 
C221 C222 H222 119.6 . . ? 
C224 C223 C222 119.68(17) . . ? 
C224 C223 H223 120.2 . . ? 
C222 C223 H223 120.2 . . ? 
C225 C224 C223 120.08(18) . . ? 
C225 C224 H224 120.0 . . ? 
C223 C224 H224 120.0 . . ? 
C226 C225 C224 120.06(18) . . ? 
C226 C225 H225 120.0 . . ? 
C224 C225 H225 120.0 . . ? 
C225 C226 C221 120.61(16) . . ? 
C225 C226 H226 119.7 . . ? 
C221 C226 H226 119.7 . . ? 
C231 C23 Sn1 108.61(11) . . ? 
C231 C23 H23A 110.0 . . ? 
Sn1 C23 H23A 110.0 . . ? 
C231 C23 H23B 110.0 . . ? 
Sn1 C23 H23B 110.0 . . ? 
H23A C23 H23B 108.3 . . ? 
C236 C231 C232 118.21(17) . . ? 
C236 C231 C23 120.93(16) . . ? 
C232 C231 C23 120.83(17) . . ? 
C233 C232 C231 120.80(18) . . ? 
C233 C232 H232 119.6 . . ? 
C231 C232 H232 119.6 . . ? 
C234 C233 C232 120.20(19) . . ? 
C234 C233 H233 119.9 . . ? 
C232 C233 H233 119.9 . . ? 
C235 C234 C233 119.73(19) . . ? 
C235 C234 H234 120.1 . . ? 
C233 C234 H234 120.1 . . ? 
C234 C235 C236 120.17(19) . . ? 
C234 C235 H235 119.9 . . ? 
C236 C235 H235 119.9 . . ? 
C235 C236 C231 120.87(18) . . ? 
C235 C236 H236 119.6 . . ? 
C231 C236 H236 119.6 . . ? 
 
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 
C2 N1 C1 N2 -179.48(15) . . . . ? 
C2 N1 C1 S1 0.0(2) . . . . ? 
C8 N2 C1 N1 -170.79(16) . . . . ? 
Sn1 N2 C1 N1 7.0(2) . . . . ? 
C8 N2 C1 S1 9.8(3) . . . . ? 
Sn1 N2 C1 S1 -172.38(9) . . . . ? 
C7 S1 C1 N1 0.53(15) . . . . ? 
C7 S1 C1 N2 179.94(16) . . . . ? 
C1 N1 C2 C3 -179.04(17) . . . . ? 
C1 N1 C2 C7 -0.7(2) . . . . ? 
N1 C2 C3 C4 176.38(17) . . . . ? 
C7 C2 C3 C4 -1.9(3) . . . . ? 
C2 C3 C4 C5 1.0(3) . . . . ? 
C3 C4 C5 C6 0.4(3) . . . . ? 
C4 C5 C6 C7 -0.9(3) . . . . ? 
C5 C6 C7 C2 0.0(3) . . . . ? 
C5 C6 C7 S1 -177.68(15) . . . . ? 
N1 C2 C7 C6 -177.01(17) . . . . ? 
C3 C2 C7 C6 1.5(3) . . . . ? 
N1 C2 C7 S1 1.0(2) . . . . ? 
C3 C2 C7 S1 179.50(14) . . . . ? 
C1 S1 C7 C6 177.04(19) . . . . ? 
C1 S1 C7 C2 -0.84(14) . . . . ? 
C1 N2 C8 O1 -2.2(3) . . . . ? 
Sn1 N2 C8 O1 -179.78(15) . . . . ? 
C1 N2 C8 C9 176.26(16) . . . . ? 
Sn1 N2 C8 C9 -1.4(2) . . . . ? 
C13 N3 C9 C10 0.1(3) . . . . ? 
Sn1 N3 C9 C10 172.51(15) . . . . ? 
C13 N3 C9 C8 -177.38(16) . . . . ? 
Sn1 N3 C9 C8 -4.9(2) . . . . ? 
O1 C8 C9 N3 -177.44(17) . . . . ? 
N2 C8 C9 N3 4.0(2) . . . . ? 
O1 C8 C9 C10 5.1(3) . . . . ? 
N2 C8 C9 C10 -173.40(18) . . . . ? 
N3 C9 C10 C11 -0.6(3) . . . . ? 
C8 C9 C10 C11 176.67(19) . . . . ? 
C9 C10 C11 C12 0.7(3) . . . . ? 
C10 C11 C12 C13 -0.3(3) . . . . ? 
C9 N3 C13 C12 0.4(3) . . . . ? 
Sn1 N3 C13 C12 -172.00(15) . . . . ? 
C9 N3 C13 C14 179.24(16) . . . . ? 
Sn1 N3 C13 C14 6.9(2) . . . . ? 
C11 C12 C13 N3 -0.3(3) . . . . ? 
C11 C12 C13 C14 -179.1(2) . . . . ? 
C15 N4 C14 O2 0.3(3) . . . . ? 
Sn1 N4 C14 O2 179.07(16) . . . . ? 
C15 N4 C14 C13 -179.73(16) . . . . ? 
Sn1 N4 C14 C13 -1.0(2) . . . . ? 
N3 C13 C14 O2 176.22(18) . . . . ? 
C12 C13 C14 O2 -4.9(3) . . . . ? 
N3 C13 C14 N4 -3.7(2) . . . . ? 
C12 C13 C14 N4 175.10(18) . . . . ? 
C16 N5 C15 N4 179.69(16) . . . . ? 
C16 N5 C15 S2 -0.6(2) . . . . ? 
C14 N4 C15 N5 -179.04(17) . . . . ? 
Sn1 N4 C15 N5 2.1(2) . . . . ? 
C14 N4 C15 S2 1.3(2) . . . . ? 
Sn1 N4 C15 S2 -177.54(9) . . . . ? 
C21 S2 C15 N5 0.60(15) . . . . ? 
C21 S2 C15 N4 -179.70(16) . . . . ? 
C15 N5 C16 C17 -179.67(18) . . . . ? 
C15 N5 C16 C21 0.3(2) . . . . ? 
N5 C16 C17 C18 -179.83(19) . . . . ? 
C21 C16 C17 C18 0.2(3) . . . . ? 
C16 C17 C18 C19 0.1(3) . . . . ? 
C17 C18 C19 C20 -0.1(3) . . . . ? 
C18 C19 C20 C21 -0.2(3) . . . . ? 
C19 C20 C21 C16 0.5(3) . . . . ? 
C19 C20 C21 S2 179.72(16) . . . . ? 
N5 C16 C21 C20 179.50(18) . . . . ? 
C17 C16 C21 C20 -0.6(3) . . . . ? 
N5 C16 C21 S2 0.2(2) . . . . ? 
C17 C16 C21 S2 -179.89(15) . . . . ? 
C15 S2 C21 C20 -179.7(2) . . . . ? 
C15 S2 C21 C16 -0.40(14) . . . . ? 
Sn1 C22 C221 C222 -102.29(17) . . . . ? 
Sn1 C22 C221 C226 78.81(19) . . . . ? 
C226 C221 C222 C223 1.3(3) . . . . ? 
C22 C221 C222 C223 -177.67(17) . . . . ? 
C221 C222 C223 C224 -0.2(3) . . . . ? 
C222 C223 C224 C225 -0.7(3) . . . . ? 
C223 C224 C225 C226 0.5(3) . . . . ? 
C224 C225 C226 C221 0.7(3) . . . . ? 
C222 C221 C226 C225 -1.5(3) . . . . ? 
C22 C221 C226 C225 177.42(16) . . . . ? 
Sn1 C23 C231 C236 85.44(18) . . . . ? 
Sn1 C23 C231 C232 -92.67(17) . . . . ? 
C236 C231 C232 C233 0.6(3) . . . . ? 
C23 C231 C232 C233 178.74(17) . . . . ? 
C231 C232 C233 C234 -0.6(3) . . . . ? 
C232 C233 C234 C235 0.7(3) . . . . ? 
C233 C234 C235 C236 -0.8(3) . . . . ? 
C234 C235 C236 C231 0.8(3) . . . . ? 
C232 C231 C236 C235 -0.7(3) . . . . ? 
C23 C231 C236 C235 -178.88(17) . . . . ? 
 
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
 _geom_hbond_publ_flag 
C6 H6 O1  0.95 2.59 3.380(2) 140.9 2_556 yes 
 
_refine_diff_density_max    0.390 
_refine_diff_density_min   -0.305 
_refine_diff_density_rms    0.054 
 
 


