data_m24021s 
 
_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. 
 
Restraints were used to ensure satisfactory refinement of disordered or 
otherwise ill-defined groups (SHELXL commands RIGU and DELU). 
 
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          'C27 H28 N8 O2 Sn' 
_chemical_formula_sum             'C27 H28 N8 O2 Sn' 
_chemical_formula_weight          615.26 
 
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' 
 '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                    29.2182(9) 
_cell_length_b                    29.2182(9) 
_cell_length_c                    17.1172(6) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 120 
_cell_volume                      12655.2(9) 
_cell_formula_units_Z             18 
_cell_measurement_temperature     100.0(2) 
_cell_measurement_reflns_used     9888 
_cell_measurement_theta_min       2.41 
_cell_measurement_theta_max       27.49 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             yellow 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.453 
_exptl_crystal_F_000              5616 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.120 
_exptl_crystal_size_mid           0.120 
_exptl_crystal_size_min           0.100 
_exptl_absorpt_coefficient_mu     0.947 
_shelx_estimated_absorpt_T_min    0.895 
_shelx_estimated_absorpt_T_max    0.911 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.868 
_exptl_absorpt_correction_T_max   0.942 
_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             67895 
_diffrn_reflns_av_unetI/netI      0.0396 
_diffrn_reflns_av_R_equivalents   0.0468 
_diffrn_reflns_limit_h_min        -37 
_diffrn_reflns_limit_h_max        37 
_diffrn_reflns_limit_k_min        -38 
_diffrn_reflns_limit_k_max        37 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          2.002 
_diffrn_reflns_theta_max          27.568 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max                0.998 
_diffrn_measured_fraction_theta_full               0.999 
_diffrn_reflns_Laue_measured_fraction_max          0.998 
_diffrn_reflns_Laue_measured_fraction_full         0.999 
_diffrn_reflns_point_group_measured_fraction_max   0.998 
_diffrn_reflns_point_group_measured_fraction_full  0.999 
 
_reflns_number_total              6485 
_reflns_number_gt                 5445 
_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)+(0.0399P)²+2.5708P] 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          6485 
_refine_ls_number_parameters      347 
_refine_ls_number_restraints      12 
_refine_ls_R_factor_all           0.0361 
_refine_ls_R_factor_gt            0.0285 
_refine_ls_wR_factor_ref          0.0811 
_refine_ls_wR_factor_gt           0.0785 
_refine_ls_goodness_of_fit_ref    1.077 
_refine_ls_restrained_S_all       1.085 
_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 0.28029(2) 0.45344(2) 0.46115(2) 0.02242(7) Uani 1 1 d . . . . . 
O1 O 0.35595(6) 0.51640(7) 0.42220(9) 0.0270(4) Uani 1 1 d . . . . . 
O2 O 0.25647(7) 0.46649(7) 0.34978(9) 0.0293(4) Uani 1 1 d . . . . . 
N1 N 0.39653(8) 0.50127(8) 0.52813(11) 0.0269(4) Uani 1 1 d . . . . . 
N2 N 0.34534(8) 0.46296(8) 0.54569(11) 0.0268(4) Uani 1 1 d . . . . . 
N3 N 0.24749(8) 0.39072(8) 0.55889(10) 0.0250(4) Uani 1 1 d . . . . . 
N4 N 0.19419(8) 0.39061(8) 0.43957(11) 0.0241(4) Uani 1 1 d . . . . . 
N5 N 0.17219(8) 0.39431(8) 0.37093(11) 0.0254(4) Uani 1 1 d . . . . . 
N6 N 0.29853(8) 0.40128(8) 0.40057(11) 0.0291(4) Uani 1 1 d . U . . . 
N7 N 0.31445(11) 0.37642(11) 0.43297(15) 0.0505(6) Uani 1 1 d . U . . . 
N8 N 0.33026(11) 0.34902(11) 0.46567(15) 0.0534(7) Uani 1 1 d . U . . . 
C1 C 0.39663(10) 0.52571(10) 0.46305(13) 0.0250(5) Uani 1 1 d . . . . . 
C2 C 0.44901(10) 0.56614(10) 0.43348(13) 0.0263(5) Uani 1 1 d . . . . . 
C3 C 0.45223(10) 0.59209(9) 0.36381(14) 0.0284(5) Uani 1 1 d . . . . . 
H3 H 0.420794 0.585476 0.337735 0.034 Uiso 1 1 calc R U . . . 
C4 C 0.50112(10) 0.62762(10) 0.33212(16) 0.0333(6) Uani 1 1 d . . . . . 
H4 H 0.503003 0.644606 0.283927 0.040 Uiso 1 1 calc R U . . . 
C5 C 0.54704(11) 0.63831(11) 0.37052(15) 0.0359(6) Uani 1 1 d . . . . . 
H5 H 0.580457 0.662945 0.349137 0.043 Uiso 1 1 calc R U . . . 
C6 C 0.54416(11) 0.61301(11) 0.44021(15) 0.0373(6) Uani 1 1 d . . . . . 
H6 H 0.575698 0.620613 0.466902 0.045 Uiso 1 1 calc R U . . . 
C7 C 0.49548(10) 0.57660(11) 0.47134(14) 0.0342(6) Uani 1 1 d . . . . . 
H7 H 0.493835 0.558768 0.518574 0.041 Uiso 1 1 calc R U . . . 
C8 C 0.33571(10) 0.43419(10) 0.60694(13) 0.0269(5) Uani 1 1 d . . . . . 
C9 C 0.37679(11) 0.43968(12) 0.66450(15) 0.0394(7) Uani 1 1 d . . . . . 
H9A H 0.377306 0.406435 0.667196 0.059 Uiso 1 1 calc R U . . . 
H9B H 0.368395 0.448001 0.716149 0.059 Uiso 1 1 calc R U . . . 
H9C H 0.411534 0.468186 0.647821 0.059 Uiso 1 1 calc R U . . . 
C10 C 0.27977(10) 0.39386(10) 0.61705(13) 0.0280(5) Uani 1 1 d . . . . . 
C11 C 0.26005(11) 0.36024(11) 0.68054(13) 0.0325(6) Uani 1 1 d . . . . . 
H11 H 0.282930 0.361868 0.721229 0.039 Uiso 1 1 calc R U . . . 
C12 C 0.20691(11) 0.32450(11) 0.68386(14) 0.0361(6) Uani 1 1 d . . . . . 
H12 H 0.192749 0.301740 0.727746 0.043 Uiso 1 1 calc R U . . . 
C13 C 0.17395(11) 0.32138(10) 0.62397(14) 0.0317(6) Uani 1 1 d . . . . . 
H13 H 0.137196 0.296474 0.626036 0.038 Uiso 1 1 calc R U . . . 
C14 C 0.19535(10) 0.35526(9) 0.56048(13) 0.0264(5) Uani 1 1 d . . . . . 
C15 C 0.16599(10) 0.35539(9) 0.49083(13) 0.0254(5) Uani 1 1 d . . . . . 
C16 C 0.10813(10) 0.31717(10) 0.48130(15) 0.0338(6) Uani 1 1 d . . . . . 
H16A H 0.100129 0.282251 0.500100 0.051 Uiso 1 1 calc R U . . . 
H16B H 0.098572 0.314829 0.425981 0.051 Uiso 1 1 calc R U . . . 
H16C H 0.087848 0.329416 0.511597 0.051 Uiso 1 1 calc R U . . . 
C17 C 0.20834(10) 0.4344(1) 0.32916(13) 0.0252(5) Uani 1 1 d . . . . . 
C18 C 0.19114(10) 0.44409(10) 0.25245(13) 0.0268(5) Uani 1 1 d . . . . . 
C19 C 0.22414(11) 0.49023(11) 0.21232(14) 0.0320(6) Uani 1 1 d . . . . . 
H19 H 0.258355 0.514077 0.232065 0.038 Uiso 1 1 calc R U . . . 
C20 C 0.20697(11) 0.50143(12) 0.14307(14) 0.0367(6) Uani 1 1 d . . . . . 
H20 H 0.229395 0.533311 0.115936 0.044 Uiso 1 1 calc R U . . . 
C21 C 0.15794(12) 0.46691(12) 0.11347(14) 0.0379(7) Uani 1 1 d . . . . . 
H21 H 0.146522 0.474932 0.066072 0.046 Uiso 1 1 calc R U . . . 
C22 C 0.12535(12) 0.42072(11) 0.15244(14) 0.0353(6) Uani 1 1 d . . . . . 
H22 H 0.091452 0.396840 0.131717 0.042 Uiso 1 1 calc R U . . . 
C23 C 0.14152(11) 0.40872(10) 0.22163(14) 0.0295(6) Uani 1 1 d . . . . . 
H23 H 0.118970 0.376563 0.248045 0.035 Uiso 1 1 calc R U . . . 
C24 C 0.26466(11) 0.50566(11) 0.52925(15) 0.0330(6) Uani 1 1 d . . . . . 
H24A H 0.269895 0.500289 0.584923 0.040 Uiso 1 1 calc R U . . . 
H24B H 0.291645 0.542363 0.515692 0.040 Uiso 1 1 calc R U . . . 
C241 C 0.21121(12) 0.50101(12) 0.52154(16) 0.0418(7) Uani 1 1 d . . . . . 
H24C H 0.183597 0.463562 0.528680 0.050 Uiso 1 1 calc R U . . . 
H24D H 0.207505 0.511669 0.468074 0.050 Uiso 1 1 calc R U . . . 
C242 C 0.20196(12) 0.53536(13) 0.58132(18) 0.0464(7) Uani 1 1 d . . . . . 
H24E H 0.164672 0.526817 0.578104 0.056 Uiso 1 1 calc R U . . . 
H24F H 0.208095 0.526485 0.634678 0.056 Uiso 1 1 calc R U . . . 
C243 C 0.23739(15) 0.59349(13) 0.5678(2) 0.0575(9) Uani 1 1 d . . . . . 
H24G H 0.227118 0.613348 0.602795 0.086 Uiso 1 1 calc R U . . . 
H24H H 0.234084 0.601959 0.513406 0.086 Uiso 1 1 calc R U . . . 
H24I H 0.274104 0.603115 0.578253 0.086 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 N6 2.120(2) . ? 
Sn1 O2 2.1282(16) . ? 
Sn1 C24 2.143(2) . ? 
Sn1 O1 2.1562(16) . ? 
Sn1 N4 2.284(2) . ? 
Sn1 N2 2.292(2) . ? 
Sn1 N3 2.3064(19) . ? 
O1 C1 1.285(3) . ? 
O2 C17 1.290(3) . ? 
N1 C1 1.322(3) . ? 
N1 N2 1.381(3) . ? 
N2 C8 1.284(3) . ? 
N3 C10 1.343(3) . ? 
N3 C14 1.348(3) . ? 
N4 C15 1.288(3) . ? 
N4 N5 1.369(3) . ? 
N5 C17 1.327(3) . ? 
N6 N7 1.179(3) . ? 
N7 N8 1.240(3) . ? 
C1 C2 1.479(3) . ? 
C2 C3 1.391(3) . ? 
C2 C7 1.394(3) . ? 
C3 C4 1.389(4) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.382(4) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.384(4) . ? 
C5 H5 0.9500 . ? 
C6 C7 1.388(4) . ? 
C6 H6 0.9500 . ? 
C7 H7 0.9500 . ? 
C8 C10 1.471(4) . ? 
C8 C9 1.498(3) . ? 
C9 H9A 0.9800 . ? 
C9 H9B 0.9800 . ? 
C9 H9C 0.9800 . ? 
C10 C11 1.383(3) . ? 
C11 C12 1.372(4) . ? 
C11 H11 0.9500 . ? 
C12 C13 1.378(4) . ? 
C12 H12 0.9500 . ? 
C13 C14 1.390(3) . ? 
C13 H13 0.9500 . ? 
C14 C15 1.470(3) . ? 
C15 C16 1.498(3) . ? 
C16 H16A 0.9800 . ? 
C16 H16B 0.9800 . ? 
C16 H16C 0.9800 . ? 
C17 C18 1.483(3) . ? 
C18 C19 1.385(4) . ? 
C18 C23 1.396(4) . ? 
C19 C20 1.389(3) . ? 
C19 H19 0.9500 . ? 
C20 C21 1.372(4) . ? 
C20 H20 0.9500 . ? 
C21 C22 1.374(4) . ? 
C21 H21 0.9500 . ? 
C22 C23 1.384(3) . ? 
C22 H22 0.9500 . ? 
C23 H23 0.9500 . ? 
C24 C241 1.504(4) . ? 
C24 H24A 0.9900 . ? 
C24 H24B 0.9900 . ? 
C241 C242 1.549(4) . ? 
C241 H24C 0.9900 . ? 
C241 H24D 0.9900 . ? 
C242 C243 1.500(5) . ? 
C242 H24E 0.9900 . ? 
C242 H24F 0.9900 . ? 
C243 H24G 0.9800 . ? 
C243 H24H 0.9800 . ? 
C243 H24I 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 85.00(7) . . ? 
N6 Sn1 C24 176.04(9) . . ? 
O2 Sn1 C24 98.89(9) . . ? 
N6 Sn1 O1 86.73(7) . . ? 
O2 Sn1 O1 81.82(6) . . ? 
C24 Sn1 O1 93.06(9) . . ? 
N6 Sn1 N4 85.12(7) . . ? 
O2 Sn1 N4 70.84(6) . . ? 
C24 Sn1 N4 96.84(9) . . ? 
O1 Sn1 N4 152.02(6) . . ? 
N6 Sn1 N2 84.54(8) . . ? 
O2 Sn1 N2 150.37(7) . . ? 
C24 Sn1 N2 91.67(9) . . ? 
O1 Sn1 N2 69.97(6) . . ? 
N4 Sn1 N2 135.46(7) . . ? 
N6 Sn1 N3 86.42(7) . . ? 
O2 Sn1 N3 138.50(7) . . ? 
C24 Sn1 N3 91.11(9) . . ? 
O1 Sn1 N3 138.04(7) . . ? 
N4 Sn1 N3 68.01(7) . . ? 
N2 Sn1 N3 68.19(7) . . ? 
C1 O1 Sn1 117.23(14) . . ? 
C17 O2 Sn1 116.77(14) . . ? 
C1 N1 N2 109.3(2) . . ? 
C8 N2 N1 120.2(2) . . ? 
C8 N2 Sn1 122.62(17) . . ? 
N1 N2 Sn1 117.22(14) . . ? 
C10 N3 C14 121.5(2) . . ? 
C10 N3 Sn1 119.01(16) . . ? 
C14 N3 Sn1 119.10(15) . . ? 
C15 N4 N5 120.6(2) . . ? 
C15 N4 Sn1 122.63(16) . . ? 
N5 N4 Sn1 116.56(14) . . ? 
C17 N5 N4 109.53(19) . . ? 
N7 N6 Sn1 122.10(18) . . ? 
N6 N7 N8 178.1(3) . . ? 
O1 C1 N1 126.3(2) . . ? 
O1 C1 C2 117.5(2) . . ? 
N1 C1 C2 116.2(2) . . ? 
C3 C2 C7 119.1(2) . . ? 
C3 C2 C1 119.3(2) . . ? 
C7 C2 C1 121.5(2) . . ? 
C4 C3 C2 120.4(2) . . ? 
C4 C3 H3 119.8 . . ? 
C2 C3 H3 119.8 . . ? 
C5 C4 C3 120.2(2) . . ? 
C5 C4 H4 119.9 . . ? 
C3 C4 H4 119.9 . . ? 
C4 C5 C6 119.8(2) . . ? 
C4 C5 H5 120.1 . . ? 
C6 C5 H5 120.1 . . ? 
C5 C6 C7 120.4(3) . . ? 
C5 C6 H6 119.8 . . ? 
C7 C6 H6 119.8 . . ? 
C6 C7 C2 120.2(2) . . ? 
C6 C7 H7 119.9 . . ? 
C2 C7 H7 119.9 . . ? 
N2 C8 C10 114.4(2) . . ? 
N2 C8 C9 124.4(2) . . ? 
C10 C8 C9 121.2(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 120.3(2) . . ? 
N3 C10 C8 115.4(2) . . ? 
C11 C10 C8 124.3(2) . . ? 
C12 C11 C10 119.0(2) . . ? 
C12 C11 H11 120.5 . . ? 
C10 C11 H11 120.5 . . ? 
C11 C12 C13 120.5(2) . . ? 
C11 C12 H12 119.8 . . ? 
C13 C12 H12 119.8 . . ? 
C12 C13 C14 118.9(2) . . ? 
C12 C13 H13 120.5 . . ? 
C14 C13 H13 120.5 . . ? 
N3 C14 C13 119.7(2) . . ? 
N3 C14 C15 114.7(2) . . ? 
C13 C14 C15 125.5(2) . . ? 
N4 C15 C14 114.4(2) . . ? 
N4 C15 C16 123.6(2) . . ? 
C14 C15 C16 121.9(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 126.3(2) . . ? 
O2 C17 C18 117.0(2) . . ? 
N5 C17 C18 116.7(2) . . ? 
C19 C18 C23 119.5(2) . . ? 
C19 C18 C17 119.2(2) . . ? 
C23 C18 C17 121.3(2) . . ? 
C18 C19 C20 119.7(3) . . ? 
C18 C19 H19 120.2 . . ? 
C20 C19 H19 120.2 . . ? 
C21 C20 C19 120.6(3) . . ? 
C21 C20 H20 119.7 . . ? 
C19 C20 H20 119.7 . . ? 
C20 C21 C22 119.9(2) . . ? 
C20 C21 H21 120.0 . . ? 
C22 C21 H21 120.0 . . ? 
C21 C22 C23 120.5(3) . . ? 
C21 C22 H22 119.7 . . ? 
C23 C22 H22 119.7 . . ? 
C22 C23 C18 119.7(3) . . ? 
C22 C23 H23 120.1 . . ? 
C18 C23 H23 120.1 . . ? 
C241 C24 Sn1 117.98(18) . . ? 
C241 C24 H24A 107.8 . . ? 
Sn1 C24 H24A 107.8 . . ? 
C241 C24 H24B 107.8 . . ? 
Sn1 C24 H24B 107.8 . . ? 
H24A C24 H24B 107.1 . . ? 
C24 C241 C242 113.2(2) . . ? 
C24 C241 H24C 108.9 . . ? 
C242 C241 H24C 108.9 . . ? 
C24 C241 H24D 108.9 . . ? 
C242 C241 H24D 108.9 . . ? 
H24C C241 H24D 107.8 . . ? 
C243 C242 C241 112.7(3) . . ? 
C243 C242 H24E 109.0 . . ? 
C241 C242 H24E 109.0 . . ? 
C243 C242 H24F 109.0 . . ? 
C241 C242 H24F 109.0 . . ? 
H24E C242 H24F 107.8 . . ? 
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 . . ? 
 
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 -179.8(2) . . . . ? 
C1 N1 N2 Sn1 0.6(2) . . . . ? 
C15 N4 N5 C17 177.9(2) . . . . ? 
Sn1 N4 N5 C17 2.5(2) . . . . ? 
Sn1 O1 C1 N1 -1.9(3) . . . . ? 
Sn1 O1 C1 C2 175.60(15) . . . . ? 
N2 N1 C1 O1 0.8(3) . . . . ? 
N2 N1 C1 C2 -176.71(19) . . . . ? 
O1 C1 C2 C3 0.0(3) . . . . ? 
N1 C1 C2 C3 177.7(2) . . . . ? 
O1 C1 C2 C7 -176.1(2) . . . . ? 
N1 C1 C2 C7 1.6(3) . . . . ? 
C7 C2 C3 C4 0.5(4) . . . . ? 
C1 C2 C3 C4 -175.6(2) . . . . ? 
C2 C3 C4 C5 -1.4(4) . . . . ? 
C3 C4 C5 C6 0.8(4) . . . . ? 
C4 C5 C6 C7 0.6(4) . . . . ? 
C5 C6 C7 C2 -1.5(4) . . . . ? 
C3 C2 C7 C6 0.9(4) . . . . ? 
C1 C2 C7 C6 177.0(2) . . . . ? 
N1 N2 C8 C10 -178.1(2) . . . . ? 
Sn1 N2 C8 C10 1.5(3) . . . . ? 
N1 N2 C8 C9 1.6(4) . . . . ? 
Sn1 N2 C8 C9 -178.83(19) . . . . ? 
C14 N3 C10 C11 0.2(3) . . . . ? 
Sn1 N3 C10 C11 173.30(18) . . . . ? 
C14 N3 C10 C8 179.6(2) . . . . ? 
Sn1 N3 C10 C8 -7.4(3) . . . . ? 
N2 C8 C10 N3 3.9(3) . . . . ? 
C9 C8 C10 N3 -175.8(2) . . . . ? 
N2 C8 C10 C11 -176.8(2) . . . . ? 
C9 C8 C10 C11 3.5(4) . . . . ? 
N3 C10 C11 C12 -1.4(4) . . . . ? 
C8 C10 C11 C12 179.4(2) . . . . ? 
C10 C11 C12 C13 1.5(4) . . . . ? 
C11 C12 C13 C14 -0.4(4) . . . . ? 
C10 N3 C14 C13 0.8(3) . . . . ? 
Sn1 N3 C14 C13 -172.26(17) . . . . ? 
C10 N3 C14 C15 -177.5(2) . . . . ? 
Sn1 N3 C14 C15 9.5(3) . . . . ? 
C12 C13 C14 N3 -0.7(4) . . . . ? 
C12 C13 C14 C15 177.4(2) . . . . ? 
N5 N4 C15 C14 178.37(19) . . . . ? 
Sn1 N4 C15 C14 -6.5(3) . . . . ? 
N5 N4 C15 C16 -1.3(3) . . . . ? 
Sn1 N4 C15 C16 173.80(17) . . . . ? 
N3 C14 C15 N4 -2.1(3) . . . . ? 
C13 C14 C15 N4 179.7(2) . . . . ? 
N3 C14 C15 C16 177.6(2) . . . . ? 
C13 C14 C15 C16 -0.6(4) . . . . ? 
Sn1 O2 C17 N5 0.5(3) . . . . ? 
Sn1 O2 C17 C18 178.54(15) . . . . ? 
N4 N5 C17 O2 -2.1(3) . . . . ? 
N4 N5 C17 C18 179.92(18) . . . . ? 
O2 C17 C18 C19 -8.9(3) . . . . ? 
N5 C17 C18 C19 169.3(2) . . . . ? 
O2 C17 C18 C23 173.8(2) . . . . ? 
N5 C17 C18 C23 -8.0(3) . . . . ? 
C23 C18 C19 C20 1.7(4) . . . . ? 
C17 C18 C19 C20 -175.6(2) . . . . ? 
C18 C19 C20 C21 -0.9(4) . . . . ? 
C19 C20 C21 C22 0.0(4) . . . . ? 
C20 C21 C22 C23 0.2(4) . . . . ? 
C21 C22 C23 C18 0.6(4) . . . . ? 
C19 C18 C23 C22 -1.6(4) . . . . ? 
C17 C18 C23 C22 175.7(2) . . . . ? 
Sn1 C24 C241 C242 172.3(2) . . . . ? 
C24 C241 C242 C243 66.5(4) . . . . ? 
 
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 
C11 H11 N8  0.95 2.47 3.312(4) 147.3 5 yes 
 
_refine_diff_density_max    0.670 
_refine_diff_density_min   -0.750 
_refine_diff_density_rms    0.069 
 
 


