data_m23342 
 
_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) and 0.98 Å (RCH₃).  Uiso(H) parameters were set 
to values of either 1.2Ueq or 1.5Ueq (RCH₃ only) of the attached 
atom. 
 
The crystal was twinned by inversion, which was dealt with using standard 
SHELXL methods (TWIN and BASF commands).  For a concise description of 
twin nomenclature, see Parkin (2021). 
; 
 
_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 
 
Parkin, S.R. (2021). 
  Acta Cryst. E77, 452--465. 
 
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. (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          'C29 H24 Cl N5 O2 Sn' 
_chemical_formula_sum             'C29 H24 Cl N5 O2 Sn' 
_chemical_formula_weight          628.67 
 
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' 
 'Cl'  'Cl'   0.1484   0.1585 
 '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' 
 '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            19 
_space_group_name_H-M_alt         'P 21 21 21' 
_space_group_name_Hall            'P 2ac 2ab' 
 
_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+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
 
_cell_length_a                    9.9638(3) 
_cell_length_b                    15.3257(3) 
_cell_length_c                    17.5528(5) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      2680.35(12) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100.0(2) 
_cell_measurement_reflns_used     9697 
_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     1.558 
_exptl_crystal_F_000              1264 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.200 
_exptl_crystal_size_mid           0.150 
_exptl_crystal_size_min           0.110 
_exptl_absorpt_coefficient_mu     1.089 
_shelx_estimated_absorpt_T_min    0.812 
_shelx_estimated_absorpt_T_max    0.890 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.809 
_exptl_absorpt_correction_T_max   0.914 
_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             36735 
_diffrn_reflns_av_unetI/netI      0.0256 
_diffrn_reflns_av_R_equivalents   0.0388 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -19 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          2.674 
_diffrn_reflns_theta_max          27.531 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max                0.998 
_diffrn_measured_fraction_theta_full               0.997 
_diffrn_reflns_Laue_measured_fraction_max          0.998 
_diffrn_reflns_Laue_measured_fraction_full         0.997 
_diffrn_reflns_point_group_measured_fraction_max   0.998 
_diffrn_reflns_point_group_measured_fraction_full  0.998 
 
_reflns_number_total              6150 
_reflns_number_gt                 5897 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.781 
_reflns_Friedel_fraction_max      0.997 
_reflns_Friedel_fraction_full     1.000 
_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        '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 
; 
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)+(0.0124P)²+0.8792P] 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        0.0016(3) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
; 
Refined as an inversion twin. 
; 
_refine_ls_abs_structure_Flack    0.380(16) 
_chemical_absolute_configuration  . 
# This crystal was twinned by inversion, so "absolute configuration" has 
# no relevance in this case. 
_refine_ls_number_reflns          6150 
_refine_ls_number_parameters      347 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0192 
_refine_ls_R_factor_gt            0.0174 
_refine_ls_wR_factor_ref          0.0412 
_refine_ls_wR_factor_gt           0.0402 
_refine_ls_goodness_of_fit_ref    1.057 
_refine_ls_restrained_S_all       1.057 
_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 0.58669(2) 0.49943(2) 0.30414(2) 0.01227(5) Uani 1 1 d . . . . . 
Cl1 Cl 0.81588(6) 0.48793(4) 0.34935(3) 0.01898(13) Uani 1 1 d . . . . . 
O1 O 0.5394(2) 0.39944(11) 0.38494(10) 0.0170(4) Uani 1 1 d . . . . . 
O2 O 0.5445(2) 0.57591(11) 0.40287(10) 0.0170(4) Uani 1 1 d . . . . . 
N1 N 0.6253(2) 0.29660(13) 0.30035(13) 0.0183(4) Uani 1 1 d . . . . . 
N2 N 0.6373(2) 0.36789(13) 0.25311(13) 0.0162(5) Uani 1 1 d . . . . . 
N3 N 0.68435(19) 0.51557(13) 0.18725(11) 0.0153(4) Uani 1 1 d . . . . . 
N4 N 0.6344(2) 0.64216(13) 0.27951(12) 0.0140(4) Uani 1 1 d . . . . . 
N5 N 0.6077(2) 0.70112(13) 0.33673(12) 0.0155(4) Uani 1 1 d . . . . . 
C1 C 0.5752(3) 0.32138(15) 0.36632(15) 0.0167(5) Uani 1 1 d . . . . . 
C2 C 0.5616(3) 0.25372(16) 0.42679(15) 0.0204(5) Uani 1 1 d . . . . . 
C3 C 0.4802(3) 0.27029(18) 0.48938(16) 0.0233(6) Uani 1 1 d . . . . . 
H3 H 0.431050 0.323302 0.492376 0.028 Uiso 1 1 calc R U . . . 
C4 C 0.4707(3) 0.20879(19) 0.54794(17) 0.0286(6) Uani 1 1 d . . . . . 
H4 H 0.413647 0.219337 0.590298 0.034 Uiso 1 1 calc R U . . . 
C5 C 0.5443(3) 0.1330(2) 0.54409(19) 0.0332(8) Uani 1 1 d . . . . . 
H5 H 0.540588 0.092244 0.584805 0.040 Uiso 1 1 calc R U . . . 
C6 C 0.6235(3) 0.1159(2) 0.4812(2) 0.0389(8) Uani 1 1 d . . . . . 
H6 H 0.672920 0.063027 0.478697 0.047 Uiso 1 1 calc R U . . . 
C7 C 0.6315(3) 0.17539(17) 0.42173(18) 0.0298(7) Uani 1 1 d . . . . . 
H7 H 0.684161 0.162685 0.378004 0.036 Uiso 1 1 calc R U . . . 
C8 C 0.6911(3) 0.36022(16) 0.18651(15) 0.0170(5) Uani 1 1 d . . . . . 
C9 C 0.7422(3) 0.27607(17) 0.15481(16) 0.0234(6) Uani 1 1 d . . . . . 
H9A H 0.725785 0.274355 0.099785 0.035 Uiso 1 1 calc R U . . . 
H9B H 0.695537 0.227287 0.179338 0.035 Uiso 1 1 calc R U . . . 
H9C H 0.838781 0.271369 0.164526 0.035 Uiso 1 1 calc R U . . . 
C10 C 0.7134(3) 0.44396(16) 0.14649(15) 0.0166(5) Uani 1 1 d . . . . . 
C11 C 0.7683(3) 0.45200(18) 0.07382(15) 0.0212(6) Uani 1 1 d . . . . . 
H11 H 0.787175 0.401660 0.044106 0.025 Uiso 1 1 calc R U . . . 
C12 C 0.7950(3) 0.53461(18) 0.04563(15) 0.0232(6) Uani 1 1 d . . . . . 
H12 H 0.831723 0.541129 -0.003991 0.028 Uiso 1 1 calc R U . . . 
C13 C 0.7683(3) 0.60787(17) 0.08949(15) 0.0206(5) Uani 1 1 d . . . . . 
H13 H 0.787718 0.664715 0.070923 0.025 Uiso 1 1 calc R U . . . 
C14 C 0.7122(3) 0.59588(16) 0.16175(14) 0.0150(5) Uani 1 1 d . . . . . 
C15 C 0.6861(3) 0.66741(15) 0.21632(14) 0.0162(5) Uani 1 1 d . . . . . 
C16 C 0.7281(3) 0.75955(15) 0.19963(16) 0.0204(5) Uani 1 1 d . . . . . 
H16A H 0.706458 0.773766 0.146593 0.031 Uiso 1 1 calc R U . . . 
H16B H 0.824935 0.765515 0.207728 0.031 Uiso 1 1 calc R U . . . 
H16C H 0.680119 0.799523 0.233674 0.031 Uiso 1 1 calc R U . . . 
C17 C 0.5614(3) 0.65926(16) 0.39667(14) 0.0155(5) Uani 1 1 d . . . . . 
C18 C 0.5206(3) 0.71287(16) 0.46331(15) 0.0154(5) Uani 1 1 d . . . . . 
C19 C 0.4484(3) 0.67370(16) 0.52188(15) 0.0194(5) Uani 1 1 d . . . . . 
H19 H 0.430601 0.612839 0.520135 0.023 Uiso 1 1 calc R U . . . 
C20 C 0.4022(3) 0.72300(17) 0.58297(16) 0.0229(5) Uani 1 1 d . . . . . 
H20 H 0.352425 0.696136 0.622728 0.027 Uiso 1 1 calc R U . . . 
C21 C 0.4293(3) 0.81159(17) 0.58540(16) 0.0244(6) Uani 1 1 d . . . . . 
H21 H 0.396941 0.845686 0.626704 0.029 Uiso 1 1 calc R U . . . 
C22 C 0.5030(3) 0.85071(18) 0.52816(17) 0.0244(6) Uani 1 1 d . . . . . 
H22 H 0.522266 0.911345 0.530714 0.029 Uiso 1 1 calc R U . . . 
C23 C 0.5489(3) 0.80184(16) 0.46698(15) 0.0207(5) Uani 1 1 d . . . . . 
H23 H 0.599468 0.828945 0.427675 0.025 Uiso 1 1 calc R U . . . 
C24 C 0.3843(2) 0.50509(17) 0.26090(13) 0.0149(4) Uani 1 1 d . . . . . 
C241 C 0.3526(3) 0.48122(17) 0.18787(16) 0.0260(6) Uani 1 1 d . . . . . 
H241 H 0.421785 0.463202 0.154092 0.031 Uiso 1 1 calc R U . . . 
C242 C 0.2202(3) 0.48307(18) 0.16261(17) 0.0310(7) Uani 1 1 d . . . . . 
H242 H 0.199600 0.466576 0.111759 0.037 Uiso 1 1 calc R U . . . 
C243 C 0.1190(3) 0.5087(2) 0.21097(18) 0.0339(7) Uani 1 1 d . . . . . 
H243 H 0.028605 0.509807 0.193768 0.041 Uiso 1 1 calc R U . . . 
C244 C 0.1497(3) 0.5326(2) 0.2845(2) 0.0372(8) Uani 1 1 d . . . . . 
H244 H 0.080274 0.550601 0.318064 0.045 Uiso 1 1 calc R U . . . 
C245 C 0.2811(3) 0.53071(19) 0.30966(18) 0.0293(6) Uani 1 1 d . . . . . 
H245 H 0.301322 0.546976 0.360617 0.035 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 O2 2.1339(17) . ? 
Sn1 O1 2.1405(17) . ? 
Sn1 C24 2.157(2) . ? 
Sn1 N2 2.263(2) . ? 
Sn1 N4 2.280(2) . ? 
Sn1 N3 2.2843(19) . ? 
Sn1 Cl1 2.4240(6) . ? 
O1 C1 1.290(3) . ? 
O2 C17 1.293(3) . ? 
N1 C1 1.317(3) . ? 
N1 N2 1.377(3) . ? 
N2 C8 1.292(3) . ? 
N3 C14 1.339(3) . ? 
N3 C10 1.342(3) . ? 
N4 C15 1.283(3) . ? 
N4 N5 1.377(3) . ? 
N5 C17 1.316(3) . ? 
C1 C2 1.490(3) . ? 
C2 C3 1.389(4) . ? 
C2 C7 1.390(4) . ? 
C3 C4 1.398(4) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.375(4) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.382(5) . ? 
C5 H5 0.9500 . ? 
C6 C7 1.388(4) . ? 
C6 H6 0.9500 . ? 
C7 H7 0.9500 . ? 
C8 C10 1.480(4) . ? 
C8 C9 1.494(3) . ? 
C9 H9A 0.9800 . ? 
C9 H9B 0.9800 . ? 
C9 H9C 0.9800 . ? 
C10 C11 1.394(4) . ? 
C11 C12 1.385(4) . ? 
C11 H11 0.9500 . ? 
C12 C13 1.387(4) . ? 
C12 H12 0.9500 . ? 
C13 C14 1.398(4) . ? 
C13 H13 0.9500 . ? 
C14 C15 1.479(4) . ? 
C15 C16 1.501(3) . ? 
C16 H16A 0.9800 . ? 
C16 H16B 0.9800 . ? 
C16 H16C 0.9800 . ? 
C17 C18 1.486(3) . ? 
C18 C19 1.391(4) . ? 
C18 C23 1.394(4) . ? 
C19 C20 1.390(4) . ? 
C19 H19 0.9500 . ? 
C20 C21 1.385(4) . ? 
C20 H20 0.9500 . ? 
C21 C22 1.381(4) . ? 
C21 H21 0.9500 . ? 
C22 C23 1.387(4) . ? 
C22 H22 0.9500 . ? 
C23 H23 0.9500 . ? 
C24 C241 1.370(4) . ? 
C24 C245 1.394(4) . ? 
C241 C242 1.393(4) . ? 
C241 H241 0.9500 . ? 
C242 C243 1.375(4) . ? 
C242 H242 0.9500 . ? 
C243 C244 1.376(4) . ? 
C243 H243 0.9500 . ? 
C244 C245 1.383(4) . ? 
C244 H244 0.9500 . ? 
C245 H245 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 
O2 Sn1 O1 79.15(7) . . ? 
O2 Sn1 C24 94.56(8) . . ? 
O1 Sn1 C24 93.22(8) . . ? 
O2 Sn1 N2 148.73(7) . . ? 
O1 Sn1 N2 70.94(7) . . ? 
C24 Sn1 N2 96.01(9) . . ? 
O2 Sn1 N4 70.62(7) . . ? 
O1 Sn1 N4 149.15(7) . . ? 
C24 Sn1 N4 95.15(9) . . ? 
N2 Sn1 N4 137.16(8) . . ? 
O2 Sn1 N3 138.93(7) . . ? 
O1 Sn1 N3 140.03(7) . . ? 
C24 Sn1 N3 94.46(8) . . ? 
N2 Sn1 N3 69.27(7) . . ? 
N4 Sn1 N3 68.71(7) . . ? 
O2 Sn1 Cl1 87.69(6) . . ? 
O1 Sn1 Cl1 86.47(5) . . ? 
C24 Sn1 Cl1 177.63(7) . . ? 
N2 Sn1 Cl1 81.67(6) . . ? 
N4 Sn1 Cl1 86.30(6) . . ? 
N3 Sn1 Cl1 84.30(5) . . ? 
C1 O1 Sn1 115.79(17) . . ? 
C17 O2 Sn1 116.65(16) . . ? 
C1 N1 N2 109.48(19) . . ? 
C8 N2 N1 120.6(2) . . ? 
C8 N2 Sn1 122.13(17) . . ? 
N1 N2 Sn1 116.70(16) . . ? 
C14 N3 C10 121.9(2) . . ? 
C14 N3 Sn1 119.22(16) . . ? 
C10 N3 Sn1 118.83(17) . . ? 
C15 N4 N5 120.7(2) . . ? 
C15 N4 Sn1 122.50(17) . . ? 
N5 N4 Sn1 116.81(15) . . ? 
C17 N5 N4 109.3(2) . . ? 
O1 C1 N1 126.5(2) . . ? 
O1 C1 C2 116.1(2) . . ? 
N1 C1 C2 117.4(2) . . ? 
C3 C2 C7 120.0(3) . . ? 
C3 C2 C1 119.3(2) . . ? 
C7 C2 C1 120.7(3) . . ? 
C2 C3 C4 119.8(3) . . ? 
C2 C3 H3 120.1 . . ? 
C4 C3 H3 120.1 . . ? 
C5 C4 C3 119.8(3) . . ? 
C5 C4 H4 120.1 . . ? 
C3 C4 H4 120.1 . . ? 
C4 C5 C6 120.2(3) . . ? 
C4 C5 H5 119.9 . . ? 
C6 C5 H5 119.9 . . ? 
C5 C6 C7 120.6(3) . . ? 
C5 C6 H6 119.7 . . ? 
C7 C6 H6 119.7 . . ? 
C6 C7 C2 119.3(3) . . ? 
C6 C7 H7 120.3 . . ? 
C2 C7 H7 120.3 . . ? 
N2 C8 C10 114.4(2) . . ? 
N2 C8 C9 123.9(2) . . ? 
C10 C8 C9 121.4(2) . . ? 
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 120.0(2) . . ? 
N3 C10 C8 115.1(2) . . ? 
C11 C10 C8 124.8(2) . . ? 
C12 C11 C10 118.9(2) . . ? 
C12 C11 H11 120.6 . . ? 
C10 C11 H11 120.6 . . ? 
C11 C12 C13 120.3(2) . . ? 
C11 C12 H12 119.8 . . ? 
C13 C12 H12 119.8 . . ? 
C12 C13 C14 118.3(2) . . ? 
C12 C13 H13 120.9 . . ? 
C14 C13 H13 120.9 . . ? 
N3 C14 C13 120.5(2) . . ? 
N3 C14 C15 115.4(2) . . ? 
C13 C14 C15 124.1(2) . . ? 
N4 C15 C14 114.0(2) . . ? 
N4 C15 C16 124.3(2) . . ? 
C14 C15 C16 121.5(2) . . ? 
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 126.5(2) . . ? 
O2 C17 C18 116.4(2) . . ? 
N5 C17 C18 117.1(2) . . ? 
C19 C18 C23 119.5(2) . . ? 
C19 C18 C17 119.0(2) . . ? 
C23 C18 C17 121.5(2) . . ? 
C20 C19 C18 120.5(2) . . ? 
C20 C19 H19 119.8 . . ? 
C18 C19 H19 119.8 . . ? 
C21 C20 C19 119.5(3) . . ? 
C21 C20 H20 120.3 . . ? 
C19 C20 H20 120.3 . . ? 
C22 C21 C20 120.4(3) . . ? 
C22 C21 H21 119.8 . . ? 
C20 C21 H21 119.8 . . ? 
C21 C22 C23 120.3(3) . . ? 
C21 C22 H22 119.9 . . ? 
C23 C22 H22 119.9 . . ? 
C22 C23 C18 119.8(3) . . ? 
C22 C23 H23 120.1 . . ? 
C18 C23 H23 120.1 . . ? 
C241 C24 C245 118.7(2) . . ? 
C241 C24 Sn1 122.27(18) . . ? 
C245 C24 Sn1 118.99(18) . . ? 
C24 C241 C242 120.7(3) . . ? 
C24 C241 H241 119.6 . . ? 
C242 C241 H241 119.6 . . ? 
C243 C242 C241 120.3(3) . . ? 
C243 C242 H242 119.9 . . ? 
C241 C242 H242 119.9 . . ? 
C242 C243 C244 119.5(3) . . ? 
C242 C243 H243 120.3 . . ? 
C244 C243 H243 120.3 . . ? 
C243 C244 C245 120.3(3) . . ? 
C243 C244 H244 119.8 . . ? 
C245 C244 H244 119.8 . . ? 
C244 C245 C24 120.5(3) . . ? 
C244 C245 H245 119.7 . . ? 
C24 C245 H245 119.7 . . ? 
 
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 
C1 N1 N2 C8 176.2(2) . . . . ? 
C1 N1 N2 Sn1 4.8(3) . . . . ? 
C15 N4 N5 C17 -177.0(2) . . . . ? 
Sn1 N4 N5 C17 1.7(3) . . . . ? 
Sn1 O1 C1 N1 -7.0(4) . . . . ? 
Sn1 O1 C1 C2 171.08(17) . . . . ? 
N2 N1 C1 O1 1.3(4) . . . . ? 
N2 N1 C1 C2 -176.8(2) . . . . ? 
O1 C1 C2 C3 17.7(4) . . . . ? 
N1 C1 C2 C3 -164.0(2) . . . . ? 
O1 C1 C2 C7 -161.0(3) . . . . ? 
N1 C1 C2 C7 17.2(4) . . . . ? 
C7 C2 C3 C4 1.2(4) . . . . ? 
C1 C2 C3 C4 -177.5(2) . . . . ? 
C2 C3 C4 C5 1.4(4) . . . . ? 
C3 C4 C5 C6 -2.5(5) . . . . ? 
C4 C5 C6 C7 0.9(5) . . . . ? 
C5 C6 C7 C2 1.7(5) . . . . ? 
C3 C2 C7 C6 -2.8(4) . . . . ? 
C1 C2 C7 C6 175.9(3) . . . . ? 
N1 N2 C8 C10 -172.3(2) . . . . ? 
Sn1 N2 C8 C10 -1.4(3) . . . . ? 
N1 N2 C8 C9 0.9(4) . . . . ? 
Sn1 N2 C8 C9 171.80(19) . . . . ? 
C14 N3 C10 C11 -3.2(4) . . . . ? 
Sn1 N3 C10 C11 177.58(19) . . . . ? 
C14 N3 C10 C8 173.0(2) . . . . ? 
Sn1 N3 C10 C8 -6.2(3) . . . . ? 
N2 C8 C10 N3 4.9(3) . . . . ? 
C9 C8 C10 N3 -168.4(2) . . . . ? 
N2 C8 C10 C11 -179.1(3) . . . . ? 
C9 C8 C10 C11 7.5(4) . . . . ? 
N3 C10 C11 C12 1.5(4) . . . . ? 
C8 C10 C11 C12 -174.2(3) . . . . ? 
C10 C11 C12 C13 0.5(5) . . . . ? 
C11 C12 C13 C14 -1.0(4) . . . . ? 
C10 N3 C14 C13 2.6(4) . . . . ? 
Sn1 N3 C14 C13 -178.10(18) . . . . ? 
C10 N3 C14 C15 -174.3(2) . . . . ? 
Sn1 N3 C14 C15 4.9(3) . . . . ? 
C12 C13 C14 N3 -0.5(4) . . . . ? 
C12 C13 C14 C15 176.2(2) . . . . ? 
N5 N4 C15 C14 178.3(2) . . . . ? 
Sn1 N4 C15 C14 -0.3(3) . . . . ? 
N5 N4 C15 C16 3.0(4) . . . . ? 
Sn1 N4 C15 C16 -175.56(18) . . . . ? 
N3 C14 C15 N4 -3.0(3) . . . . ? 
C13 C14 C15 N4 -179.9(2) . . . . ? 
N3 C14 C15 C16 172.4(2) . . . . ? 
C13 C14 C15 C16 -4.4(4) . . . . ? 
Sn1 O2 C17 N5 -3.3(4) . . . . ? 
Sn1 O2 C17 C18 174.86(17) . . . . ? 
N4 N5 C17 O2 1.0(4) . . . . ? 
N4 N5 C17 C18 -177.2(2) . . . . ? 
O2 C17 C18 C19 -10.2(4) . . . . ? 
N5 C17 C18 C19 168.1(2) . . . . ? 
O2 C17 C18 C23 172.2(2) . . . . ? 
N5 C17 C18 C23 -9.5(4) . . . . ? 
C23 C18 C19 C20 1.3(4) . . . . ? 
C17 C18 C19 C20 -176.4(2) . . . . ? 
C18 C19 C20 C21 -0.4(4) . . . . ? 
C19 C20 C21 C22 -0.8(4) . . . . ? 
C20 C21 C22 C23 1.0(4) . . . . ? 
C21 C22 C23 C18 -0.1(4) . . . . ? 
C19 C18 C23 C22 -1.1(4) . . . . ? 
C17 C18 C23 C22 176.5(3) . . . . ? 
C245 C24 C241 C242 0.5(4) . . . . ? 
Sn1 C24 C241 C242 177.9(2) . . . . ? 
C24 C241 C242 C243 -0.3(4) . . . . ? 
C241 C242 C243 C244 0.1(5) . . . . ? 
C242 C243 C244 C245 -0.2(5) . . . . ? 
C243 C244 C245 C24 0.4(5) . . . . ? 
C241 C24 C245 C244 -0.5(4) . . . . ? 
Sn1 C24 C245 C244 -178.1(2) . . . . ? 
 
_refine_diff_density_max    0.376 
_refine_diff_density_min   -0.227 
_refine_diff_density_rms    0.052 
 
 

