data_m23318s 
 
_audit_creation_method            'SHELXL-2019/3' 
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2022). 
# 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), 0.98 Å (RCH₃) and 0.99 Å (R₂CH₂).  Uiso(H) 
parameters were set to values of either 1.2Ueq or 1.5Ueq (RCH₃ only) 
of the attached atom. 
 
To ensure satisfactory refinement for disordered groups in the structure, 
a combination of constraints and restraints were employed. The constraints 
(SHELXL command EADP) were used to fix overlapping fragments.  Restraints 
were used to ensure the integrity of ill-defined or disordered groups 
(SHELXL commands SAME, SADI, SIMU, and SUMP). 
 
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          'C28 H28 N6 O2 S Sn' 
_chemical_formula_sum             'C28 H28 N6 O2 S Sn' 
_chemical_formula_weight          631.31 
 
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' 
 'O'  'O'   0.0106   0.0060 
 '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       trigonal 
_space_group_IT_number            148 
_space_group_name_H-M_alt         'R -3 :H' 
_space_group_name_Hall            '-R 3' 
 
_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' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 'x+2/3, y+1/3, z+1/3' 
 '-y+2/3, x-y+1/3, z+1/3' 
 '-x+y+2/3, -x+1/3, z+1/3' 
 'x+1/3, y+2/3, z+2/3' 
 '-y+1/3, x-y+2/3, z+2/3' 
 '-x+y+1/3, -x+2/3, z+2/3' 
 '-x, -y, -z' 
 'y, -x+y, -z' 
 'x-y, x, -z' 
 '-x+2/3, -y+1/3, -z+1/3' 
 'y+2/3, -x+y+1/3, -z+1/3' 
 'x-y+2/3, x+1/3, -z+1/3' 
 '-x+1/3, -y+2/3, -z+2/3' 
 'y+1/3, -x+y+2/3, -z+2/3' 
 'x-y+1/3, x+2/3, -z+2/3' 
 
_cell_length_a                    28.0129(6) 
_cell_length_b                    28.0129(6) 
_cell_length_c                    19.3238(4) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 120 
_cell_volume                      13132.3(6) 
_cell_formula_units_Z             18 
_cell_measurement_temperature     100.0(2) 
_cell_measurement_reflns_used     9530 
_cell_measurement_theta_min       2.70 
_cell_measurement_theta_max       27.50 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             yellow 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.437 
_exptl_crystal_F_000              5760 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.220 
_exptl_crystal_size_mid           0.220 
_exptl_crystal_size_min           0.120 
_exptl_absorpt_coefficient_mu     0.982 
_shelx_estimated_absorpt_T_min    0.813 
_shelx_estimated_absorpt_T_max    0.891 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.810 
_exptl_absorpt_correction_T_max   0.888 
_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      0.71073 
_diffrn_radiation_type            MoK\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             67335 
_diffrn_reflns_av_unetI/netI      0.0347 
_diffrn_reflns_av_R_equivalents   0.0565 
_diffrn_reflns_limit_h_min        -36 
_diffrn_reflns_limit_h_max        36 
_diffrn_reflns_limit_k_min        -36 
_diffrn_reflns_limit_k_max        36 
_diffrn_reflns_limit_l_min        -25 
_diffrn_reflns_limit_l_max        25 
_diffrn_reflns_theta_min          2.459 
_diffrn_reflns_theta_max          27.496 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max                0.999 
_diffrn_measured_fraction_theta_full               0.999 
_diffrn_reflns_Laue_measured_fraction_max          0.999 
_diffrn_reflns_Laue_measured_fraction_full         0.999 
_diffrn_reflns_point_group_measured_fraction_max   0.999 
_diffrn_reflns_point_group_measured_fraction_full  0.999 
 
_reflns_number_total              6704 
_reflns_number_gt                 5755 
_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-2019/2 (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)+(0.0289P)²+0.8174P] 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      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          6704 
_refine_ls_number_parameters      420 
_refine_ls_number_restraints      251 
_refine_ls_R_factor_all           0.0292 
_refine_ls_R_factor_gt            0.0233 
_refine_ls_wR_factor_ref          0.0622 
_refine_ls_wR_factor_gt           0.0599 
_refine_ls_goodness_of_fit_ref    1.059 
_refine_ls_restrained_S_all       1.067 
_refine_ls_shift/su_max           0.003 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Sn1 Sn 0.39703(2) 0.52227(2) 0.39251(2) 0.02207(5) Uani 1 1 d D . . . . 
O1 O 0.31360(5) 0.49750(6) 0.42131(6) 0.0300(3) Uani 1 1 d . . . . . 
O2 O 0.40960(5) 0.54353(5) 0.49962(6) 0.0273(3) Uani 1 1 d . . . . . 
N1 N 0.28361(7) 0.45484(7) 0.31410(8) 0.0333(4) Uani 1 1 d . . . . . 
N6 N 0.37511(17) 0.44100(12) 0.4248(4) 0.0271(6) Uani 0.893(15) 1 d D . P A 1 
C25 C 0.35357(19) 0.39381(11) 0.4240(3) 0.0231(8) Uani 0.893(15) 1 d D . P A 1 
S1 S 0.32374(6) 0.32733(8) 0.4247(2) 0.0511(6) Uani 0.893(15) 1 d D . P A 1 
N6' N 0.3849(13) 0.4444(8) 0.425(4) 0.0271(6) Uani 0.107(15) 1 d D . P A 2 
C25' C 0.3501(17) 0.3996(7) 0.431(3) 0.0231(8) Uani 0.107(15) 1 d D . P A 2 
S1' S 0.3206(5) 0.3341(5) 0.4468(13) 0.0511(6) Uani 0.107(15) 1 d D . P A 2 
N2 N 0.33883(6) 0.47464(7) 0.30410(7) 0.0287(3) Uani 1 1 d . . . . . 
N3 N 0.44217(6) 0.50751(6) 0.30223(7) 0.0256(3) Uani 1 1 d . . . . . 
N4 N 0.48438(6) 0.54537(6) 0.42194(7) 0.0232(3) Uani 1 1 d . . . . . 
N5 N 0.50056(6) 0.56323(6) 0.48860(7) 0.0244(3) Uani 1 1 d . . . . . 
C1 C 0.27575(8) 0.46865(8) 0.37710(9) 0.0297(4) Uani 1 1 d . . . . . 
C2 C 0.21766(8) 0.44838(9) 0.39724(10) 0.0342(5) Uani 1 1 d . . . . . 
C3 C 0.20636(10) 0.46903(10) 0.45639(11) 0.0408(5) Uani 1 1 d . . . . . 
H3 H 0.235812 0.496592 0.482919 0.049 Uiso 1 1 calc R U . . . 
C4 C 0.15231(10) 0.44968(11) 0.47702(13) 0.0510(6) Uani 1 1 d . . . . . 
H4 H 0.144884 0.464088 0.517514 0.061 Uiso 1 1 calc R U . . . 
C5 C 0.10982(10) 0.41002(12) 0.43931(13) 0.0568(7) Uani 1 1 d . . . . . 
H5 H 0.072877 0.396711 0.453803 0.068 Uiso 1 1 calc R U . . . 
C6 C 0.12031(10) 0.38908(13) 0.37997(12) 0.0602(8) Uani 1 1 d . . . . . 
H6 H 0.090606 0.361623 0.353660 0.072 Uiso 1 1 calc R U . . . 
C7 C 0.17433(9) 0.40827(11) 0.35896(11) 0.0475(6) Uani 1 1 d . . . . . 
H7 H 0.181562 0.393877 0.318308 0.057 Uiso 1 1 calc R U . . . 
C8 C 0.35558(8) 0.46656(9) 0.24526(9) 0.0340(4) Uani 1 1 d . . . . . 
C9 C 0.31738(9) 0.43798(12) 0.18607(11) 0.0551(7) Uani 1 1 d . . . . . 
H9A H 0.337992 0.449770 0.142507 0.083 Uiso 1 1 calc R U . . . 
H9B H 0.288098 0.447429 0.185646 0.083 Uiso 1 1 calc R U . . . 
H9C H 0.301040 0.398017 0.191287 0.083 Uiso 1 1 calc R U . . . 
C10 C 0.41494(8) 0.48571(8) 0.24284(9) 0.0306(4) Uani 1 1 d . . . . . 
C11 C 0.44291(8) 0.48125(9) 0.18551(10) 0.0362(5) Uani 1 1 d . . . . . 
H11 H 0.423885 0.465239 0.143592 0.043 Uiso 1 1 calc R U . . . 
C12 C 0.49873(8) 0.50061(8) 0.19112(10) 0.0347(5) Uani 1 1 d . . . . . 
H12 H 0.518512 0.498571 0.152370 0.042 Uiso 1 1 calc R U . . . 
C13 C 0.52617(8) 0.52293(8) 0.25255(9) 0.0294(4) Uani 1 1 d . . . . . 
H13 H 0.564602 0.536248 0.256504 0.035 Uiso 1 1 calc R U . . . 
C14 C 0.49621(7) 0.52544(7) 0.30850(9) 0.0247(4) Uani 1 1 d . . . . . 
C15 C 0.51951(7) 0.54604(7) 0.37794(9) 0.0238(4) Uani 1 1 d . . . . . 
C16 C 0.57847(7) 0.56470(8) 0.39365(9) 0.0285(4) Uani 1 1 d . . . . . 
H16A H 0.587047 0.536363 0.378831 0.043 Uiso 1 1 calc R U . . . 
H16B H 0.584821 0.570840 0.443553 0.043 Uiso 1 1 calc R U . . . 
H16C H 0.602239 0.599127 0.368887 0.043 Uiso 1 1 calc R U . . . 
C17 C 0.45850(7) 0.56061(7) 0.52348(8) 0.0239(4) Uani 1 1 d . . . . . 
C18 C 0.46960(8) 0.58006(7) 0.59614(9) 0.0256(4) Uani 1 1 d . . . . . 
C19 C 0.42822(9) 0.58052(9) 0.63529(10) 0.0389(5) Uani 1 1 d . . . . . 
H19 H 0.392759 0.567751 0.615731 0.047 Uiso 1 1 calc R U . . . 
C20 C 0.43866(10) 0.59952(10) 0.70261(11) 0.0487(6) Uani 1 1 d . . . . . 
H20 H 0.410249 0.599798 0.729157 0.058 Uiso 1 1 calc R U . . . 
C21 C 0.49023(9) 0.61822(9) 0.73188(10) 0.0395(5) Uani 1 1 d . . . . . 
H21 H 0.497288 0.631542 0.778104 0.047 Uiso 1 1 calc R U . . . 
C22 C 0.53109(8) 0.61730(8) 0.69333(9) 0.0340(4) Uani 1 1 d . . . . . 
H22 H 0.566354 0.629718 0.713337 0.041 Uiso 1 1 calc R U . . . 
C23 C 0.52133(8) 0.59849(7) 0.62588(9) 0.0286(4) Uani 1 1 d . . . . . 
H23 H 0.549842 0.598097 0.599706 0.034 Uiso 1 1 calc R U . . . 
C24 C 0.4253(3) 0.6049(2) 0.3588(4) 0.0337(11) Uani 0.505(3) 1 d D U P A 1 
H24A H 0.393806 0.610826 0.367593 0.040 Uiso 0.505(3) 1 calc R U P A 1 
H24B H 0.453862 0.628214 0.392976 0.040 Uiso 0.505(3) 1 calc R U P A 1 
C241 C 0.4448(2) 0.62854(18) 0.3006(2) 0.0433(10) Uani 0.505(3) 1 d D U P A 1 
H24C H 0.425554 0.600395 0.264253 0.052 Uiso 0.505(3) 1 calc R U P A 1 
H24D H 0.483928 0.638118 0.299348 0.052 Uiso 0.505(3) 1 calc R U P A 1 
C242 C 0.4431(3) 0.6811(2) 0.2778(3) 0.0442(15) Uani 0.505(3) 1 d D U P A 1 
H24E H 0.405075 0.669879 0.262970 0.053 Uiso 0.505(3) 1 calc R U P A 1 
H24F H 0.451776 0.705612 0.318412 0.053 Uiso 0.505(3) 1 calc R U P A 1 
C243 C 0.4810(3) 0.7123(2) 0.2217(3) 0.0704(17) Uani 0.505(3) 1 d D U P A 1 
H24G H 0.475407 0.742865 0.208200 0.106 Uiso 0.505(3) 1 calc R U P A 1 
H24H H 0.473988 0.688014 0.181831 0.106 Uiso 0.505(3) 1 calc R U P A 1 
H24I H 0.519093 0.726940 0.237406 0.106 Uiso 0.505(3) 1 calc R U P A 1 
C24' C 0.4046(5) 0.5961(3) 0.3501(5) 0.0337(11) Uani 0.270(3) 1 d D U P A 2 
H24J H 0.371861 0.597104 0.367439 0.040 Uiso 0.270(3) 1 calc R U P A 2 
H24K H 0.436550 0.626235 0.374516 0.040 Uiso 0.270(3) 1 calc R U P A 2 
C244 C 0.4100(4) 0.6130(3) 0.2866(4) 0.0369(15) Uani 0.270(3) 1 d D U P A 2 
H24L H 0.373999 0.590942 0.263120 0.044 Uiso 0.270(3) 1 calc R U P A 2 
H24M H 0.436614 0.604925 0.263300 0.044 Uiso 0.270(3) 1 calc R U P A 2 
C245 C 0.4297(8) 0.6762(4) 0.2752(7) 0.061(3) Uani 0.270(3) 1 d D U P A 2 
H24N H 0.408787 0.687234 0.306377 0.074 Uiso 0.270(3) 1 calc R U P A 2 
H24O H 0.469265 0.698755 0.287004 0.074 Uiso 0.270(3) 1 calc R U P A 2 
C246 C 0.4212(6) 0.6866(5) 0.2041(6) 0.099(4) Uani 0.270(3) 1 d D U P A 2 
H24P H 0.433685 0.725896 0.198182 0.149 Uiso 0.270(3) 1 calc R U P A 2 
H24Q H 0.442377 0.676283 0.173266 0.149 Uiso 0.270(3) 1 calc R U P A 2 
H24R H 0.381977 0.664777 0.192613 0.149 Uiso 0.270(3) 1 calc R U P A 2 
C24" C 0.4138(7) 0.6034(4) 0.3622(10) 0.0337(11) Uani 0.225(3) 1 d D U P A 3 
H24S H 0.415052 0.622866 0.405508 0.040 Uiso 0.225(3) 1 calc R U P A 3 
H24T H 0.451715 0.622508 0.343243 0.040 Uiso 0.225(3) 1 calc R U P A 3 
C247 C 0.3839(5) 0.6129(4) 0.3190(6) 0.058(2) Uani 0.225(3) 1 d D U P A 3 
H24U H 0.346067 0.596149 0.338063 0.070 Uiso 0.225(3) 1 calc R U P A 3 
H24V H 0.381496 0.593502 0.275157 0.070 Uiso 0.225(3) 1 calc R U P A 3 
C248 C 0.4043(5) 0.6766(4) 0.3008(6) 0.064(3) Uani 0.225(3) 1 d D U P A 3 
H24W H 0.373950 0.680518 0.280642 0.077 Uiso 0.225(3) 1 calc R U P A 3 
H24X H 0.418228 0.699979 0.342661 0.077 Uiso 0.225(3) 1 calc R U P A 3 
C249 C 0.4485(7) 0.6918(7) 0.2504(8) 0.076(5) Uani 0.225(3) 1 d D U P A 3 
H24Y H 0.463361 0.730363 0.236539 0.114 Uiso 0.225(3) 1 calc R U P A 3 
H24Z H 0.477957 0.687346 0.271216 0.114 Uiso 0.225(3) 1 calc R U P A 3 
H24' H 0.433975 0.668015 0.209613 0.114 Uiso 0.225(3) 1 calc R U P A 3 
 
 
_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 N6' 2.127(9) . ? 
Sn1 N6 2.1333(18) . ? 
Sn1 O2 2.1337(12) . ? 
Sn1 C24' 2.136(6) . ? 
Sn1 C24 2.140(4) . ? 
Sn1 O1 2.1521(12) . ? 
Sn1 C24" 2.159(7) . ? 
Sn1 N4 2.2686(15) . ? 
Sn1 N2 2.2763(15) . ? 
Sn1 N3 2.3101(14) . ? 
O1 C1 1.285(2) . ? 
O2 C17 1.289(2) . ? 
N1 C1 1.329(2) . ? 
N1 N2 1.371(2) . ? 
N6 C25 1.146(3) . ? 
C25 S1 1.616(2) . ? 
N6' C25' 1.147(10) . ? 
C25' S1' 1.621(10) . ? 
N2 C8 1.292(2) . ? 
N3 C14 1.341(2) . ? 
N3 C10 1.344(2) . ? 
N4 C15 1.293(2) . ? 
N4 N5 1.3741(18) . ? 
N5 C17 1.327(2) . ? 
C1 C2 1.482(3) . ? 
C2 C7 1.385(3) . ? 
C2 C3 1.387(3) . ? 
C3 C4 1.387(3) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.364(4) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.385(4) . ? 
C5 H5 0.9500 . ? 
C6 C7 1.389(3) . ? 
C6 H6 0.9500 . ? 
C7 H7 0.9500 . ? 
C8 C10 1.471(3) . ? 
C8 C9 1.496(3) . ? 
C9 H9A 0.9800 . ? 
C9 H9B 0.9800 . ? 
C9 H9C 0.9800 . ? 
C10 C11 1.398(3) . ? 
C11 C12 1.379(3) . ? 
C11 H11 0.9500 . ? 
C12 C13 1.382(3) . ? 
C12 H12 0.9500 . ? 
C13 C14 1.392(2) . ? 
C13 H13 0.9500 . ? 
C14 C15 1.477(2) . ? 
C15 C16 1.494(2) . ? 
C16 H16A 0.9800 . ? 
C16 H16B 0.9800 . ? 
C16 H16C 0.9800 . ? 
C17 C18 1.482(2) . ? 
C18 C19 1.390(3) . ? 
C18 C23 1.396(3) . ? 
C19 C20 1.380(3) . ? 
C19 H19 0.9500 . ? 
C20 C21 1.387(3) . ? 
C20 H20 0.9500 . ? 
C21 C22 1.377(3) . ? 
C21 H21 0.9500 . ? 
C22 C23 1.381(2) . ? 
C22 H22 0.9500 . ? 
C23 H23 0.9500 . ? 
C24 C241 1.281(7) . ? 
C24 H24A 0.9900 . ? 
C24 H24B 0.9900 . ? 
C241 C242 1.559(6) . ? 
C241 H24C 0.9900 . ? 
C241 H24D 0.9900 . ? 
C242 C243 1.464(7) . ? 
C242 H24E 0.9900 . ? 
C242 H24F 0.9900 . ? 
C243 H24G 0.9800 . ? 
C243 H24H 0.9800 . ? 
C243 H24I 0.9800 . ? 
C24' C244 1.295(8) . ? 
C24' H24J 0.9900 . ? 
C24' H24K 0.9900 . ? 
C244 C245 1.586(8) . ? 
C244 H24L 0.9900 . ? 
C244 H24M 0.9900 . ? 
C245 C246 1.449(10) . ? 
C245 H24N 0.9900 . ? 
C245 H24O 0.9900 . ? 
C246 H24P 0.9800 . ? 
C246 H24Q 0.9800 . ? 
C246 H24R 0.9800 . ? 
C24" C247 1.302(9) . ? 
C24" H24S 0.9900 . ? 
C24" H24T 0.9900 . ? 
C247 C248 1.618(9) . ? 
C247 H24U 0.9900 . ? 
C247 H24V 0.9900 . ? 
C248 C249 1.461(10) . ? 
C248 H24W 0.9900 . ? 
C248 H24X 0.9900 . ? 
C249 H24Y 0.9800 . ? 
C249 H24Z 0.9800 . ? 
C249 H24' 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 
N6' Sn1 O2 85(2) . . ? 
N6 Sn1 O2 86.2(2) . . ? 
N6' Sn1 C24' 173.9(17) . . ? 
O2 Sn1 C24' 100.3(3) . . ? 
N6 Sn1 C24 175.6(2) . . ? 
O2 Sn1 C24 94.2(2) . . ? 
N6' Sn1 O1 90.1(12) . . ? 
N6 Sn1 O1 83.90(14) . . ? 
O2 Sn1 O1 80.81(5) . . ? 
C24' Sn1 O1 88.7(3) . . ? 
C24 Sn1 O1 100.5(2) . . ? 
O2 Sn1 C24" 92.9(5) . . ? 
O1 Sn1 C24" 92.2(6) . . ? 
N6' Sn1 N4 79.4(8) . . ? 
N6 Sn1 N4 85.70(12) . . ? 
O2 Sn1 N4 70.93(5) . . ? 
C24' Sn1 N4 104.4(3) . . ? 
C24 Sn1 N4 90.28(18) . . ? 
O1 Sn1 N4 150.43(5) . . ? 
C24" Sn1 N4 97.6(4) . . ? 
N6' Sn1 N2 85.4(16) . . ? 
N6 Sn1 N2 81.61(19) . . ? 
O2 Sn1 N2 149.48(5) . . ? 
C24' Sn1 N2 88.6(3) . . ? 
C24 Sn1 N2 100.07(18) . . ? 
O1 Sn1 N2 70.19(5) . . ? 
C24" Sn1 N2 97.4(4) . . ? 
N4 Sn1 N2 135.20(5) . . ? 
N6' Sn1 N3 82(2) . . ? 
N6 Sn1 N3 85.5(2) . . ? 
O2 Sn1 N3 138.92(5) . . ? 
C24' Sn1 N3 94.9(3) . . ? 
C24 Sn1 N3 91.4(2) . . ? 
O1 Sn1 N3 137.82(5) . . ? 
C24" Sn1 N3 97.6(7) . . ? 
N4 Sn1 N3 68.37(5) . . ? 
N2 Sn1 N3 67.91(5) . . ? 
C1 O1 Sn1 116.91(11) . . ? 
C17 O2 Sn1 116.54(10) . . ? 
C1 N1 N2 109.21(15) . . ? 
C25 N6 Sn1 158.7(6) . . ? 
N6 C25 S1 178.8(7) . . ? 
C25' N6' Sn1 140(2) . . ? 
N6' C25' S1' 159(4) . . ? 
C8 N2 N1 119.22(16) . . ? 
C8 N2 Sn1 123.13(13) . . ? 
N1 N2 Sn1 117.64(11) . . ? 
C14 N3 C10 121.68(15) . . ? 
C14 N3 Sn1 118.76(11) . . ? 
C10 N3 Sn1 119.29(12) . . ? 
C15 N4 N5 120.06(15) . . ? 
C15 N4 Sn1 122.93(12) . . ? 
N5 N4 Sn1 116.82(10) . . ? 
C17 N5 N4 109.50(14) . . ? 
O1 C1 N1 125.99(17) . . ? 
O1 C1 C2 117.97(16) . . ? 
N1 C1 C2 116.03(17) . . ? 
C7 C2 C3 119.2(2) . . ? 
C7 C2 C1 121.29(19) . . ? 
C3 C2 C1 119.5(2) . . ? 
C2 C3 C4 120.4(2) . . ? 
C2 C3 H3 119.8 . . ? 
C4 C3 H3 119.8 . . ? 
C5 C4 C3 120.2(2) . . ? 
C5 C4 H4 119.9 . . ? 
C3 C4 H4 119.9 . . ? 
C4 C5 C6 120.3(2) . . ? 
C4 C5 H5 119.9 . . ? 
C6 C5 H5 119.9 . . ? 
C5 C6 C7 119.9(2) . . ? 
C5 C6 H6 120.0 . . ? 
C7 C6 H6 120.0 . . ? 
C2 C7 C6 120.1(2) . . ? 
C2 C7 H7 120.0 . . ? 
C6 C7 H7 120.0 . . ? 
N2 C8 C10 114.05(17) . . ? 
N2 C8 C9 122.77(18) . . ? 
C10 C8 C9 123.13(17) . . ? 
C8 C9 H9A 109.5 . . ? 
C8 C9 H9B 109.5 . . ? 
H9A C9 H9B 109.5 . . ? 
C8 C9 H9C 109.5 . . ? 
H9A C9 H9C 109.5 . . ? 
H9B C9 H9C 109.5 . . ? 
N3 C10 C11 120.08(17) . . ? 
N3 C10 C8 114.82(15) . . ? 
C11 C10 C8 125.08(17) . . ? 
C12 C11 C10 118.59(18) . . ? 
C12 C11 H11 120.7 . . ? 
C10 C11 H11 120.7 . . ? 
C11 C12 C13 120.65(17) . . ? 
C11 C12 H12 119.7 . . ? 
C13 C12 H12 119.7 . . ? 
C12 C13 C14 118.49(18) . . ? 
C12 C13 H13 120.8 . . ? 
C14 C13 H13 120.8 . . ? 
N3 C14 C13 120.48(16) . . ? 
N3 C14 C15 115.08(15) . . ? 
C13 C14 C15 124.43(17) . . ? 
N4 C15 C14 114.02(16) . . ? 
N4 C15 C16 124.87(16) . . ? 
C14 C15 C16 121.11(15) . . ? 
C15 C16 H16A 109.5 . . ? 
C15 C16 H16B 109.5 . . ? 
H16A C16 H16B 109.5 . . ? 
C15 C16 H16C 109.5 . . ? 
H16A C16 H16C 109.5 . . ? 
H16B C16 H16C 109.5 . . ? 
O2 C17 N5 126.02(15) . . ? 
O2 C17 C18 117.64(15) . . ? 
N5 C17 C18 116.33(16) . . ? 
C19 C18 C23 119.27(17) . . ? 
C19 C18 C17 119.78(17) . . ? 
C23 C18 C17 120.95(16) . . ? 
C20 C19 C18 120.0(2) . . ? 
C20 C19 H19 120.0 . . ? 
C18 C19 H19 120.0 . . ? 
C19 C20 C21 120.6(2) . . ? 
C19 C20 H20 119.7 . . ? 
C21 C20 H20 119.7 . . ? 
C22 C21 C20 119.41(18) . . ? 
C22 C21 H21 120.3 . . ? 
C20 C21 H21 120.3 . . ? 
C21 C22 C23 120.66(19) . . ? 
C21 C22 H22 119.7 . . ? 
C23 C22 H22 119.7 . . ? 
C22 C23 C18 120.03(18) . . ? 
C22 C23 H23 120.0 . . ? 
C18 C23 H23 120.0 . . ? 
C241 C24 Sn1 131.1(5) . . ? 
C241 C24 H24A 104.5 . . ? 
Sn1 C24 H24A 104.5 . . ? 
C241 C24 H24B 104.5 . . ? 
Sn1 C24 H24B 104.5 . . ? 
H24A C24 H24B 105.6 . . ? 
C24 C241 C242 121.9(5) . . ? 
C24 C241 H24C 106.8 . . ? 
C242 C241 H24C 106.8 . . ? 
C24 C241 H24D 106.8 . . ? 
C242 C241 H24D 106.8 . . ? 
H24C C241 H24D 106.7 . . ? 
C243 C242 C241 114.7(6) . . ? 
C243 C242 H24E 108.6 . . ? 
C241 C242 H24E 108.6 . . ? 
C243 C242 H24F 108.6 . . ? 
C241 C242 H24F 108.6 . . ? 
H24E C242 H24F 107.6 . . ? 
C242 C243 H24G 109.5 . . ? 
C242 C243 H24H 109.5 . . ? 
H24G C243 H24H 109.5 . . ? 
C242 C243 H24I 109.5 . . ? 
H24G C243 H24I 109.5 . . ? 
H24H C243 H24I 109.5 . . ? 
C244 C24' Sn1 130.8(8) . . ? 
C244 C24' H24J 104.6 . . ? 
Sn1 C24' H24J 104.6 . . ? 
C244 C24' H24K 104.6 . . ? 
Sn1 C24' H24K 104.6 . . ? 
H24J C24' H24K 105.7 . . ? 
C24' C244 C245 116.8(7) . . ? 
C24' C244 H24L 108.1 . . ? 
C245 C244 H24L 108.1 . . ? 
C24' C244 H24M 108.1 . . ? 
C245 C244 H24M 108.1 . . ? 
H24L C244 H24M 107.3 . . ? 
C246 C245 C244 110.8(9) . . ? 
C246 C245 H24N 109.5 . . ? 
C244 C245 H24N 109.5 . . ? 
C246 C245 H24O 109.5 . . ? 
C244 C245 H24O 109.5 . . ? 
H24N C245 H24O 108.1 . . ? 
C245 C246 H24P 109.5 . . ? 
C245 C246 H24Q 109.5 . . ? 
H24P C246 H24Q 109.5 . . ? 
C245 C246 H24R 109.5 . . ? 
H24P C246 H24R 109.5 . . ? 
H24Q C246 H24R 109.5 . . ? 
C247 C24" Sn1 124.5(8) . . ? 
C247 C24" H24S 106.2 . . ? 
Sn1 C24" H24S 106.2 . . ? 
C247 C24" H24T 106.2 . . ? 
Sn1 C24" H24T 106.2 . . ? 
H24S C24" H24T 106.4 . . ? 
C24" C247 C248 117.1(8) . . ? 
C24" C247 H24U 108.0 . . ? 
C248 C247 H24U 108.0 . . ? 
C24" C247 H24V 108.0 . . ? 
C248 C247 H24V 108.0 . . ? 
H24U C247 H24V 107.3 . . ? 
C249 C248 C247 104.3(9) . . ? 
C249 C248 H24W 110.9 . . ? 
C247 C248 H24W 110.9 . . ? 
C249 C248 H24X 110.9 . . ? 
C247 C248 H24X 110.9 . . ? 
H24W C248 H24X 108.9 . . ? 
C248 C249 H24Y 109.5 . . ? 
C248 C249 H24Z 109.5 . . ? 
H24Y C249 H24Z 109.5 . . ? 
C248 C249 H24' 109.5 . . ? 
H24Y C249 H24' 109.5 . . ? 
H24Z C249 H24' 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 N6' C25' S1' 176(10) . . . . ? 
C1 N1 N2 C8 -178.71(18) . . . . ? 
C1 N1 N2 Sn1 0.0(2) . . . . ? 
C15 N4 N5 C17 177.88(15) . . . . ? 
Sn1 N4 N5 C17 2.75(17) . . . . ? 
Sn1 O1 C1 N1 -3.3(3) . . . . ? 
Sn1 O1 C1 C2 176.59(13) . . . . ? 
N2 N1 C1 O1 2.1(3) . . . . ? 
N2 N1 C1 C2 -177.71(16) . . . . ? 
O1 C1 C2 C7 -166.74(19) . . . . ? 
N1 C1 C2 C7 13.1(3) . . . . ? 
O1 C1 C2 C3 11.8(3) . . . . ? 
N1 C1 C2 C3 -168.29(18) . . . . ? 
C7 C2 C3 C4 0.1(3) . . . . ? 
C1 C2 C3 C4 -178.50(18) . . . . ? 
C2 C3 C4 C5 0.2(3) . . . . ? 
C3 C4 C5 C6 -0.4(3) . . . . ? 
C4 C5 C6 C7 0.4(4) . . . . ? 
C3 C2 C7 C6 -0.1(3) . . . . ? 
C1 C2 C7 C6 178.4(2) . . . . ? 
C5 C6 C7 C2 -0.1(4) . . . . ? 
N1 N2 C8 C10 -175.27(17) . . . . ? 
Sn1 N2 C8 C10 6.1(2) . . . . ? 
N1 N2 C8 C9 2.2(3) . . . . ? 
Sn1 N2 C8 C9 -176.44(17) . . . . ? 
C14 N3 C10 C11 0.0(3) . . . . ? 
Sn1 N3 C10 C11 174.01(15) . . . . ? 
C14 N3 C10 C8 178.26(17) . . . . ? 
Sn1 N3 C10 C8 -7.7(2) . . . . ? 
N2 C8 C10 N3 1.3(3) . . . . ? 
C9 C8 C10 N3 -176.2(2) . . . . ? 
N2 C8 C10 C11 179.4(2) . . . . ? 
C9 C8 C10 C11 2.0(3) . . . . ? 
N3 C10 C11 C12 -1.2(3) . . . . ? 
C8 C10 C11 C12 -179.3(2) . . . . ? 
C10 C11 C12 C13 1.3(3) . . . . ? 
C11 C12 C13 C14 0.0(3) . . . . ? 
C10 N3 C14 C13 1.3(3) . . . . ? 
Sn1 N3 C14 C13 -172.77(13) . . . . ? 
C10 N3 C14 C15 -177.46(16) . . . . ? 
Sn1 N3 C14 C15 8.5(2) . . . . ? 
C12 C13 C14 N3 -1.2(3) . . . . ? 
C12 C13 C14 C15 177.37(17) . . . . ? 
N5 N4 C15 C14 179.73(14) . . . . ? 
Sn1 N4 C15 C14 -5.5(2) . . . . ? 
N5 N4 C15 C16 0.7(3) . . . . ? 
Sn1 N4 C15 C16 175.50(13) . . . . ? 
N3 C14 C15 N4 -2.2(2) . . . . ? 
C13 C14 C15 N4 179.13(17) . . . . ? 
N3 C14 C15 C16 176.89(16) . . . . ? 
C13 C14 C15 C16 -1.8(3) . . . . ? 
Sn1 O2 C17 N5 -4.0(2) . . . . ? 
Sn1 O2 C17 C18 174.99(11) . . . . ? 
N4 N5 C17 O2 0.7(2) . . . . ? 
N4 N5 C17 C18 -178.29(14) . . . . ? 
O2 C17 C18 C19 -1.4(3) . . . . ? 
N5 C17 C18 C19 177.65(17) . . . . ? 
O2 C17 C18 C23 179.16(16) . . . . ? 
N5 C17 C18 C23 -1.8(2) . . . . ? 
C23 C18 C19 C20 0.6(3) . . . . ? 
C17 C18 C19 C20 -178.9(2) . . . . ? 
C18 C19 C20 C21 -0.1(4) . . . . ? 
C19 C20 C21 C22 -0.5(4) . . . . ? 
C20 C21 C22 C23 0.6(3) . . . . ? 
C21 C22 C23 C18 -0.1(3) . . . . ? 
C19 C18 C23 C22 -0.5(3) . . . . ? 
C17 C18 C23 C22 178.95(17) . . . . ? 
Sn1 C24 C241 C242 157.3(5) . . . . ? 
C24 C241 C242 C243 162.1(6) . . . . ? 
Sn1 C24' C244 C245 -164.8(10) . . . . ? 
C24' C244 C245 C246 -166.2(14) . . . . ? 
Sn1 C24" C247 C248 -178.0(12) . . . . ? 
C24" C247 C248 C249 79.0(19) . . . . ? 
 
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 
C9 H9C S1^a  0.98 2.95 3.493(3) 116.4 9_554 yes 
C9 H9C S1'^b  0.98 2.81 3.377(12) 117.6 9_554 yes 
C11 H11 S1'^b  0.95 2.99 3.65(2) 127.9 9_554 yes 
 
_refine_diff_density_max    0.538 
_refine_diff_density_min   -0.522 
_refine_diff_density_rms    0.059 
 
 


