data_m23343 
 
_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. 
; 
 
_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. (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          'C39 H53 N5 O2 Sn' 
_chemical_formula_sum             'C39 H53 N5 O2 Sn' 
_chemical_formula_weight          742.55 
 
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       monoclinic 
_space_group_IT_number            14 
_space_group_name_H-M_alt         'P 21/c' 
_space_group_name_Hall            '-P 2ybc' 
 
_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+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
 
_cell_length_a                    10.4815(3) 
_cell_length_b                    16.9114(5) 
_cell_length_c                    20.3698(5) 
_cell_angle_alpha                 90 
_cell_angle_beta                  97.314(1) 
_cell_angle_gamma                 90 
_cell_volume                      3581.31(17) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100.0(2) 
_cell_measurement_reflns_used     9776 
_cell_measurement_theta_min       2.30 
_cell_measurement_theta_max       27.51 
 
_exptl_crystal_description        'cut block' 
_exptl_crystal_colour             yellow 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.377 
_exptl_crystal_F_000              1552 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.260 
_exptl_crystal_size_mid           0.200 
_exptl_crystal_size_min           0.200 
_exptl_absorpt_coefficient_mu     0.754 
_shelx_estimated_absorpt_T_min    0.828 
_shelx_estimated_absorpt_T_max    0.864 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.771 
_exptl_absorpt_correction_T_max   0.862 
_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             56391 
_diffrn_reflns_av_unetI/netI      0.0195 
_diffrn_reflns_av_R_equivalents   0.0308 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -21 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -26 
_diffrn_reflns_limit_l_max        25 
_diffrn_reflns_theta_min          2.300 
_diffrn_reflns_theta_max          27.510 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max                0.994 
_diffrn_measured_fraction_theta_full               0.997 
_diffrn_reflns_Laue_measured_fraction_max          0.994 
_diffrn_reflns_Laue_measured_fraction_full         0.997 
_diffrn_reflns_point_group_measured_fraction_max   0.994 
_diffrn_reflns_point_group_measured_fraction_full  0.997 
 
_reflns_number_total              8192 
_reflns_number_gt                 7560 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
_reflns_special_details 
; 
Reflections were merged by SHELXL according to the crystal 
class for the calculation of statistics and refinement. 
 
_reflns_Friedel_fraction is defined as the number of unique 
Friedel pairs measured divided by the number that would be 
possible theoretically, ignoring centric projections and 
systematic absences. 
; 
 
_computing_data_collection        '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)+(0.0203P)²+1.8597P] 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          8192 
_refine_ls_number_parameters      428 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0226 
_refine_ls_R_factor_gt            0.0198 
_refine_ls_wR_factor_ref          0.0507 
_refine_ls_wR_factor_gt           0.0488 
_refine_ls_goodness_of_fit_ref    1.058 
_refine_ls_restrained_S_all       1.058 
_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 
Sn1 Sn 0.59348(2) 0.54164(2) 0.71487(2) 0.01554(3) Uani 1 1 d . . . . . 
O1 O 0.59985(9) 0.63919(6) 0.63841(4) 0.01938(19) Uani 1 1 d . . . . . 
O2 O 0.75537(9) 0.60361(6) 0.78217(4) 0.01958(19) Uani 1 1 d . . . . . 
N1 N 0.44310(11) 0.57139(7) 0.56824(5) 0.0195(2) Uani 1 1 d . . . . . 
N2 N 0.44663(11) 0.51913(7) 0.62022(6) 0.0187(2) Uani 1 1 d . . . . . 
N3 N 0.47155(11) 0.42662(7) 0.72347(6) 0.0189(2) Uani 1 1 d . . . . . 
N4 N 0.64747(11) 0.47580(7) 0.81692(6) 0.0182(2) Uani 1 1 d . . . . . 
N5 N 0.74282(11) 0.50632(7) 0.86233(5) 0.0186(2) Uani 1 1 d . . . . . 
C1 C 0.52672(12) 0.62963(8) 0.58361(6) 0.0177(3) Uani 1 1 d . . . . . 
C2 C 0.53520(13) 0.68937(8) 0.53032(6) 0.0193(3) Uani 1 1 d . . . . . 
C3 C 0.63667(14) 0.74305(8) 0.53696(7) 0.0214(3) Uani 1 1 d . . . . . 
H3 H 0.697257 0.742479 0.575837 0.026 Uiso 1 1 calc R U . . . 
C4 C 0.65011(15) 0.79746(9) 0.48722(7) 0.0268(3) Uani 1 1 d . . . . . 
H4 H 0.720384 0.833363 0.491760 0.032 Uiso 1 1 calc R U . . . 
C5 C 0.56074(17) 0.79916(10) 0.43103(7) 0.0330(4) Uani 1 1 d . . . . . 
H5 H 0.569234 0.836597 0.397086 0.040 Uiso 1 1 calc R U . . . 
C6 C 0.45892(17) 0.74634(11) 0.42424(8) 0.0364(4) Uani 1 1 d . . . . . 
H6 H 0.397527 0.747954 0.385702 0.044 Uiso 1 1 calc R U . . . 
C7 C 0.44594(15) 0.69113(10) 0.47327(7) 0.0281(3) Uani 1 1 d . . . . . 
H7 H 0.376527 0.654604 0.468059 0.034 Uiso 1 1 calc R U . . . 
C8 C 0.37123(13) 0.45850(8) 0.61458(7) 0.0201(3) Uani 1 1 d . . . . . 
C9 C 0.27637(15) 0.44123(9) 0.55519(8) 0.0285(3) Uani 1 1 d . . . . . 
H9A H 0.283667 0.385633 0.542609 0.043 Uiso 1 1 calc R U . . . 
H9B H 0.294060 0.475167 0.518415 0.043 Uiso 1 1 calc R U . . . 
H9C H 0.189148 0.451545 0.565586 0.043 Uiso 1 1 calc R U . . . 
C10 C 0.38283(13) 0.40579(8) 0.67291(7) 0.0205(3) Uani 1 1 d . . . . . 
C11 C 0.30731(14) 0.33823(8) 0.67718(8) 0.0254(3) Uani 1 1 d . . . . . 
H11 H 0.244648 0.323494 0.641408 0.030 Uiso 1 1 calc R U . . . 
C12 C 0.32533(14) 0.29322(9) 0.73433(8) 0.0276(3) Uani 1 1 d . . . . . 
H12 H 0.275226 0.246965 0.737884 0.033 Uiso 1 1 calc R U . . . 
C13 C 0.41617(13) 0.31548(9) 0.78629(7) 0.0246(3) Uani 1 1 d . . . . . 
H13 H 0.428824 0.285100 0.825811 0.029 Uiso 1 1 calc R U . . . 
C14 C 0.48896(13) 0.38346(8) 0.77955(7) 0.0200(3) Uani 1 1 d . . . . . 
C15 C 0.58818(13) 0.41246(8) 0.83189(7) 0.0194(3) Uani 1 1 d . . . . . 
C16 C 0.61370(14) 0.36992(9) 0.89673(7) 0.0255(3) Uani 1 1 d . . . . . 
H16A H 0.635580 0.314677 0.888881 0.038 Uiso 1 1 calc R U . . . 
H16B H 0.536689 0.371912 0.919376 0.038 Uiso 1 1 calc R U . . . 
H16C H 0.685531 0.395354 0.924342 0.038 Uiso 1 1 calc R U . . . 
C17 C 0.79143(12) 0.57163(8) 0.83828(6) 0.0169(2) Uani 1 1 d . . . . . 
C18 C 0.89955(12) 0.60903(8) 0.88211(6) 0.0166(2) Uani 1 1 d . . . . . 
C19 C 0.96742(13) 0.67116(8) 0.85804(7) 0.0197(3) Uani 1 1 d . . . . . 
H19 H 0.942673 0.690418 0.814467 0.024 Uiso 1 1 calc R U . . . 
C20 C 1.07115(14) 0.70519(9) 0.89735(7) 0.0233(3) Uani 1 1 d . . . . . 
H20 H 1.117352 0.747281 0.880433 0.028 Uiso 1 1 calc R U . . . 
C21 C 1.10733(14) 0.67786(9) 0.96117(7) 0.0245(3) Uani 1 1 d . . . . . 
H21 H 1.178778 0.700761 0.987849 0.029 Uiso 1 1 calc R U . . . 
C22 C 1.03877(15) 0.61694(9) 0.98590(7) 0.0252(3) Uani 1 1 d . . . . . 
H22 H 1.062519 0.598772 1.029885 0.030 Uiso 1 1 calc R U . . . 
C23 C 0.93571(14) 0.58240(8) 0.94675(7) 0.0214(3) Uani 1 1 d . . . . . 
H23 H 0.889545 0.540486 0.963949 0.026 Uiso 1 1 calc R U . . . 
C24 C 0.74350(14) 0.48880(9) 0.66765(7) 0.0232(3) Uani 1 1 d . . . . . 
H24A H 0.706847 0.475383 0.621794 0.028 Uiso 1 1 calc R U . . . 
H24B H 0.810043 0.529707 0.664560 0.028 Uiso 1 1 calc R U . . . 
C241 C 0.81120(14) 0.41529(8) 0.69799(8) 0.0248(3) Uani 1 1 d . . . . . 
H24C H 0.760894 0.367827 0.682431 0.030 Uiso 1 1 calc R U . . . 
H24D H 0.815120 0.417775 0.746763 0.030 Uiso 1 1 calc R U . . . 
C242 C 0.94839(14) 0.40772(9) 0.67938(7) 0.0253(3) Uani 1 1 d . . . . . 
H24E H 0.978010 0.352491 0.686872 0.030 Uiso 1 1 calc R U . . . 
H24F H 0.946691 0.419363 0.631642 0.030 Uiso 1 1 calc R U . . . 
C243 C 1.04432(14) 0.46313(9) 0.71897(7) 0.0239(3) Uani 1 1 d . . . . . 
H24G H 1.006105 0.516658 0.719071 0.029 Uiso 1 1 calc R U . . . 
H24H H 1.122577 0.466735 0.696563 0.029 Uiso 1 1 calc R U . . . 
C244 C 1.08300(15) 0.43680(9) 0.79050(7) 0.0255(3) Uani 1 1 d . . . . . 
H24I H 1.006788 0.439597 0.814554 0.031 Uiso 1 1 calc R U . . . 
H24J H 1.111480 0.380977 0.790707 0.031 Uiso 1 1 calc R U . . . 
C245 C 1.19009(14) 0.48685(9) 0.82677(7) 0.0257(3) Uani 1 1 d . . . . . 
H24K H 1.264536 0.486542 0.801338 0.031 Uiso 1 1 calc R U . . . 
H24L H 1.159791 0.542137 0.828800 0.031 Uiso 1 1 calc R U . . . 
C246 C 1.23363(17) 0.45791(10) 0.89654(8) 0.0329(4) Uani 1 1 d . . . . . 
H24M H 1.264485 0.402757 0.894370 0.040 Uiso 1 1 calc R U . . . 
H24N H 1.158834 0.457670 0.921722 0.040 Uiso 1 1 calc R U . . . 
C247 C 1.34011(18) 0.50799(11) 0.93371(9) 0.0378(4) Uani 1 1 d . . . . . 
H24O H 1.361813 0.487225 0.978660 0.057 Uiso 1 1 calc R U . . . 
H24P H 1.310637 0.562809 0.935907 0.057 Uiso 1 1 calc R U . . . 
H24Q H 1.416378 0.506152 0.910471 0.057 Uiso 1 1 calc R U . . . 
C25 C 0.46235(13) 0.61488(8) 0.75952(6) 0.0185(3) Uani 1 1 d . . . . . 
H25A H 0.439339 0.587258 0.799221 0.022 Uiso 1 1 calc R U . . . 
H25B H 0.507884 0.664108 0.774818 0.022 Uiso 1 1 calc R U . . . 
C251 C 0.33777(13) 0.63774(8) 0.71628(7) 0.0209(3) Uani 1 1 d . . . . . 
H25C H 0.358817 0.658170 0.673397 0.025 Uiso 1 1 calc R U . . . 
H25D H 0.283848 0.589953 0.707199 0.025 Uiso 1 1 calc R U . . . 
C252 C 0.26107(14) 0.70031(9) 0.74857(7) 0.0226(3) Uani 1 1 d . . . . . 
H25E H 0.258080 0.685535 0.795372 0.027 Uiso 1 1 calc R U . . . 
H25F H 0.306539 0.751586 0.748141 0.027 Uiso 1 1 calc R U . . . 
C253 C 0.12365(14) 0.71070(9) 0.71453(7) 0.0243(3) Uani 1 1 d . . . . . 
H25G H 0.079766 0.658814 0.713922 0.029 Uiso 1 1 calc R U . . . 
H25H H 0.077887 0.746978 0.741686 0.029 Uiso 1 1 calc R U . . . 
C254 C 0.10993(14) 0.74256(9) 0.64395(7) 0.0262(3) Uani 1 1 d . . . . . 
H25I H 0.176951 0.718644 0.620098 0.031 Uiso 1 1 calc R U . . . 
H25J H 0.123410 0.800510 0.645140 0.031 Uiso 1 1 calc R U . . . 
C255 C -0.02307(15) 0.72418(11) 0.60659(8) 0.0330(4) Uani 1 1 d . . . . . 
H25K H -0.089078 0.733843 0.636367 0.040 Uiso 1 1 calc R U . . . 
H25L H -0.040202 0.760783 0.568558 0.040 Uiso 1 1 calc R U . . . 
C256 C -0.03573(18) 0.63933(11) 0.58130(9) 0.0405(4) Uani 1 1 d . . . . . 
H25M H -0.127722 0.627755 0.567171 0.049 Uiso 1 1 calc R U . . . 
H25N H -0.005350 0.602926 0.618051 0.049 Uiso 1 1 calc R U . . . 
C257 C 0.0403(2) 0.62325(12) 0.52335(10) 0.0473(5) Uani 1 1 d . . . . . 
H25O H 0.026742 0.568335 0.508748 0.071 Uiso 1 1 calc R U . . . 
H25P H 0.132017 0.632149 0.537521 0.071 Uiso 1 1 calc R U . . . 
H25Q H 0.010663 0.658978 0.486676 0.071 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 C25 2.1374(13) . ? 
Sn1 C24 2.1405(14) . ? 
Sn1 O1 2.2756(9) . ? 
Sn1 O2 2.2945(9) . ? 
Sn1 N2 2.3401(11) . ? 
Sn1 N3 2.3462(11) . ? 
Sn1 N4 2.3626(11) . ? 
O1 C1 1.2814(15) . ? 
O2 C17 1.2773(15) . ? 
N1 C1 1.3290(18) . ? 
N1 N2 1.3760(16) . ? 
N2 C8 1.2908(18) . ? 
N3 C10 1.3437(17) . ? 
N3 C14 1.3483(18) . ? 
N4 C15 1.2941(18) . ? 
N4 N5 1.3732(15) . ? 
N5 C17 1.3353(17) . ? 
C1 C2 1.4937(18) . ? 
C2 C3 1.392(2) . ? 
C2 C7 1.3964(19) . ? 
C3 C4 1.389(2) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.384(2) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.385(2) . ? 
C5 H5 0.9500 . ? 
C6 C7 1.386(2) . ? 
C6 H6 0.9500 . ? 
C7 H7 0.9500 . ? 
C8 C10 1.478(2) . ? 
C8 C9 1.4936(19) . ? 
C9 H9A 0.9800 . ? 
C9 H9B 0.9800 . ? 
C9 H9C 0.9800 . ? 
C10 C11 1.399(2) . ? 
C11 C12 1.384(2) . ? 
C11 H11 0.9500 . ? 
C12 C13 1.383(2) . ? 
C12 H12 0.9500 . ? 
C13 C14 1.3962(19) . ? 
C13 H13 0.9500 . ? 
C14 C15 1.4753(19) . ? 
C15 C16 1.4978(19) . ? 
C16 H16A 0.9800 . ? 
C16 H16B 0.9800 . ? 
C16 H16C 0.9800 . ? 
C17 C18 1.4913(18) . ? 
C18 C19 1.3925(19) . ? 
C18 C23 1.3976(18) . ? 
C19 C20 1.3902(19) . ? 
C19 H19 0.9500 . ? 
C20 C21 1.386(2) . ? 
C20 H20 0.9500 . ? 
C21 C22 1.387(2) . ? 
C21 H21 0.9500 . ? 
C22 C23 1.387(2) . ? 
C22 H22 0.9500 . ? 
C23 H23 0.9500 . ? 
C24 C241 1.523(2) . ? 
C24 H24A 0.9900 . ? 
C24 H24B 0.9900 . ? 
C241 C242 1.538(2) . ? 
C241 H24C 0.9900 . ? 
C241 H24D 0.9900 . ? 
C242 C243 1.527(2) . ? 
C242 H24E 0.9900 . ? 
C242 H24F 0.9900 . ? 
C243 C244 1.528(2) . ? 
C243 H24G 0.9900 . ? 
C243 H24H 0.9900 . ? 
C244 C245 1.520(2) . ? 
C244 H24I 0.9900 . ? 
C244 H24J 0.9900 . ? 
C245 C246 1.517(2) . ? 
C245 H24K 0.9900 . ? 
C245 H24L 0.9900 . ? 
C246 C247 1.524(2) . ? 
C246 H24M 0.9900 . ? 
C246 H24N 0.9900 . ? 
C247 H24O 0.9800 . ? 
C247 H24P 0.9800 . ? 
C247 H24Q 0.9800 . ? 
C25 C251 1.5288(18) . ? 
C25 H25A 0.9900 . ? 
C25 H25B 0.9900 . ? 
C251 C252 1.5276(19) . ? 
C251 H25C 0.9900 . ? 
C251 H25D 0.9900 . ? 
C252 C253 1.5271(19) . ? 
C252 H25E 0.9900 . ? 
C252 H25F 0.9900 . ? 
C253 C254 1.525(2) . ? 
C253 H25G 0.9900 . ? 
C253 H25H 0.9900 . ? 
C254 C255 1.533(2) . ? 
C254 H25I 0.9900 . ? 
C254 H25J 0.9900 . ? 
C255 C256 1.525(3) . ? 
C255 H25K 0.9900 . ? 
C255 H25L 0.9900 . ? 
C256 C257 1.530(3) . ? 
C256 H25M 0.9900 . ? 
C256 H25N 0.9900 . ? 
C257 H25O 0.9800 . ? 
C257 H25P 0.9800 . ? 
C257 H25Q 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 
C25 Sn1 C24 169.15(6) . . ? 
C25 Sn1 O1 87.00(4) . . ? 
C24 Sn1 O1 84.71(5) . . ? 
C25 Sn1 O2 87.01(4) . . ? 
C24 Sn1 O2 85.96(5) . . ? 
O1 Sn1 O2 89.65(3) . . ? 
C25 Sn1 N2 93.08(4) . . ? 
C24 Sn1 N2 90.32(5) . . ? 
O1 Sn1 N2 68.13(4) . . ? 
O2 Sn1 N2 157.73(4) . . ? 
C25 Sn1 N3 93.60(5) . . ? 
C24 Sn1 N3 97.22(5) . . ? 
O1 Sn1 N3 135.71(4) . . ? 
O2 Sn1 N3 134.63(4) . . ? 
N2 Sn1 N3 67.62(4) . . ? 
C25 Sn1 N4 89.64(4) . . ? 
C24 Sn1 N4 95.24(5) . . ? 
O1 Sn1 N4 156.82(4) . . ? 
O2 Sn1 N4 67.26(4) . . ? 
N2 Sn1 N4 134.99(4) . . ? 
N3 Sn1 N4 67.38(4) . . ? 
C1 O1 Sn1 116.00(8) . . ? 
C17 O2 Sn1 116.95(8) . . ? 
C1 N1 N2 110.03(11) . . ? 
C8 N2 N1 119.05(11) . . ? 
C8 N2 Sn1 122.25(9) . . ? 
N1 N2 Sn1 118.68(8) . . ? 
C10 N3 C14 120.88(12) . . ? 
C10 N3 Sn1 119.38(9) . . ? 
C14 N3 Sn1 119.72(9) . . ? 
C15 N4 N5 118.86(11) . . ? 
C15 N4 Sn1 121.93(9) . . ? 
N5 N4 Sn1 119.20(8) . . ? 
C17 N5 N4 110.04(10) . . ? 
O1 C1 N1 127.02(12) . . ? 
O1 C1 C2 117.60(12) . . ? 
N1 C1 C2 115.38(11) . . ? 
C3 C2 C7 119.32(13) . . ? 
C3 C2 C1 119.08(12) . . ? 
C7 C2 C1 121.58(13) . . ? 
C4 C3 C2 120.56(13) . . ? 
C4 C3 H3 119.7 . . ? 
C2 C3 H3 119.7 . . ? 
C5 C4 C3 119.75(15) . . ? 
C5 C4 H4 120.1 . . ? 
C3 C4 H4 120.1 . . ? 
C4 C5 C6 120.06(14) . . ? 
C4 C5 H5 120.0 . . ? 
C6 C5 H5 120.0 . . ? 
C5 C6 C7 120.49(14) . . ? 
C5 C6 H6 119.8 . . ? 
C7 C6 H6 119.8 . . ? 
C6 C7 C2 119.80(15) . . ? 
C6 C7 H7 120.1 . . ? 
C2 C7 H7 120.1 . . ? 
N2 C8 C10 114.88(12) . . ? 
N2 C8 C9 124.36(13) . . ? 
C10 C8 C9 120.75(12) . . ? 
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 120.55(13) . . ? 
N3 C10 C8 115.85(12) . . ? 
C11 C10 C8 123.59(13) . . ? 
C12 C11 C10 118.94(14) . . ? 
C12 C11 H11 120.5 . . ? 
C10 C11 H11 120.5 . . ? 
C13 C12 C11 120.08(14) . . ? 
C13 C12 H12 120.0 . . ? 
C11 C12 H12 120.0 . . ? 
C12 C13 C14 118.73(14) . . ? 
C12 C13 H13 120.6 . . ? 
C14 C13 H13 120.6 . . ? 
N3 C14 C13 120.82(13) . . ? 
N3 C14 C15 116.06(12) . . ? 
C13 C14 C15 123.12(13) . . ? 
N4 C15 C14 114.86(12) . . ? 
N4 C15 C16 124.61(13) . . ? 
C14 C15 C16 120.53(12) . . ? 
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 126.54(12) . . ? 
O2 C17 C18 118.15(12) . . ? 
N5 C17 C18 115.31(11) . . ? 
C19 C18 C23 119.04(12) . . ? 
C19 C18 C17 119.51(11) . . ? 
C23 C18 C17 121.45(12) . . ? 
C20 C19 C18 120.44(12) . . ? 
C20 C19 H19 119.8 . . ? 
C18 C19 H19 119.8 . . ? 
C21 C20 C19 120.17(13) . . ? 
C21 C20 H20 119.9 . . ? 
C19 C20 H20 119.9 . . ? 
C20 C21 C22 119.71(13) . . ? 
C20 C21 H21 120.1 . . ? 
C22 C21 H21 120.1 . . ? 
C21 C22 C23 120.37(13) . . ? 
C21 C22 H22 119.8 . . ? 
C23 C22 H22 119.8 . . ? 
C22 C23 C18 120.25(13) . . ? 
C22 C23 H23 119.9 . . ? 
C18 C23 H23 119.9 . . ? 
C241 C24 Sn1 119.3(1) . . ? 
C241 C24 H24A 107.5 . . ? 
Sn1 C24 H24A 107.5 . . ? 
C241 C24 H24B 107.5 . . ? 
Sn1 C24 H24B 107.5 . . ? 
H24A C24 H24B 107.0 . . ? 
C24 C241 C242 111.69(12) . . ? 
C24 C241 H24C 109.3 . . ? 
C242 C241 H24C 109.3 . . ? 
C24 C241 H24D 109.3 . . ? 
C242 C241 H24D 109.3 . . ? 
H24C C241 H24D 107.9 . . ? 
C243 C242 C241 113.08(12) . . ? 
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 C244 113.68(12) . . ? 
C242 C243 H24G 108.8 . . ? 
C244 C243 H24G 108.8 . . ? 
C242 C243 H24H 108.8 . . ? 
C244 C243 H24H 108.8 . . ? 
H24G C243 H24H 107.7 . . ? 
C245 C244 C243 113.02(12) . . ? 
C245 C244 H24I 109.0 . . ? 
C243 C244 H24I 109.0 . . ? 
C245 C244 H24J 109.0 . . ? 
C243 C244 H24J 109.0 . . ? 
H24I C244 H24J 107.8 . . ? 
C246 C245 C244 113.02(13) . . ? 
C246 C245 H24K 109.0 . . ? 
C244 C245 H24K 109.0 . . ? 
C246 C245 H24L 109.0 . . ? 
C244 C245 H24L 109.0 . . ? 
H24K C245 H24L 107.8 . . ? 
C245 C246 C247 113.58(14) . . ? 
C245 C246 H24M 108.8 . . ? 
C247 C246 H24M 108.8 . . ? 
C245 C246 H24N 108.8 . . ? 
C247 C246 H24N 108.8 . . ? 
H24M C246 H24N 107.7 . . ? 
C246 C247 H24O 109.5 . . ? 
C246 C247 H24P 109.5 . . ? 
H24O C247 H24P 109.5 . . ? 
C246 C247 H24Q 109.5 . . ? 
H24O C247 H24Q 109.5 . . ? 
H24P C247 H24Q 109.5 . . ? 
C251 C25 Sn1 116.72(9) . . ? 
C251 C25 H25A 108.1 . . ? 
Sn1 C25 H25A 108.1 . . ? 
C251 C25 H25B 108.1 . . ? 
Sn1 C25 H25B 108.1 . . ? 
H25A C25 H25B 107.3 . . ? 
C252 C251 C25 112.63(11) . . ? 
C252 C251 H25C 109.1 . . ? 
C25 C251 H25C 109.1 . . ? 
C252 C251 H25D 109.1 . . ? 
C25 C251 H25D 109.1 . . ? 
H25C C251 H25D 107.8 . . ? 
C253 C252 C251 113.70(11) . . ? 
C253 C252 H25E 108.8 . . ? 
C251 C252 H25E 108.8 . . ? 
C253 C252 H25F 108.8 . . ? 
C251 C252 H25F 108.8 . . ? 
H25E C252 H25F 107.7 . . ? 
C254 C253 C252 116.04(12) . . ? 
C254 C253 H25G 108.3 . . ? 
C252 C253 H25G 108.3 . . ? 
C254 C253 H25H 108.3 . . ? 
C252 C253 H25H 108.3 . . ? 
H25G C253 H25H 107.4 . . ? 
C253 C254 C255 111.54(13) . . ? 
C253 C254 H25I 109.3 . . ? 
C255 C254 H25I 109.3 . . ? 
C253 C254 H25J 109.3 . . ? 
C255 C254 H25J 109.3 . . ? 
H25I C254 H25J 108.0 . . ? 
C256 C255 C254 113.15(14) . . ? 
C256 C255 H25K 108.9 . . ? 
C254 C255 H25K 108.9 . . ? 
C256 C255 H25L 108.9 . . ? 
C254 C255 H25L 108.9 . . ? 
H25K C255 H25L 107.8 . . ? 
C255 C256 C257 113.35(15) . . ? 
C255 C256 H25M 108.9 . . ? 
C257 C256 H25M 108.9 . . ? 
C255 C256 H25N 108.9 . . ? 
C257 C256 H25N 108.9 . . ? 
H25M C256 H25N 107.7 . . ? 
C256 C257 H25O 109.5 . . ? 
C256 C257 H25P 109.5 . . ? 
H25O C257 H25P 109.5 . . ? 
C256 C257 H25Q 109.5 . . ? 
H25O C257 H25Q 109.5 . . ? 
H25P C257 H25Q 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 179.72(12) . . . . ? 
C1 N1 N2 Sn1 -1.91(14) . . . . ? 
C15 N4 N5 C17 -179.44(12) . . . . ? 
Sn1 N4 N5 C17 -0.70(14) . . . . ? 
Sn1 O1 C1 N1 3.94(17) . . . . ? 
Sn1 O1 C1 C2 -175.65(8) . . . . ? 
N2 N1 C1 O1 -1.36(19) . . . . ? 
N2 N1 C1 C2 178.24(11) . . . . ? 
O1 C1 C2 C3 12.15(18) . . . . ? 
N1 C1 C2 C3 -167.49(12) . . . . ? 
O1 C1 C2 C7 -169.71(13) . . . . ? 
N1 C1 C2 C7 10.65(19) . . . . ? 
C7 C2 C3 C4 -0.6(2) . . . . ? 
C1 C2 C3 C4 177.60(13) . . . . ? 
C2 C3 C4 C5 1.0(2) . . . . ? 
C3 C4 C5 C6 -0.5(3) . . . . ? 
C4 C5 C6 C7 -0.4(3) . . . . ? 
C5 C6 C7 C2 0.8(3) . . . . ? 
C3 C2 C7 C6 -0.3(2) . . . . ? 
C1 C2 C7 C6 -178.47(14) . . . . ? 
N1 N2 C8 C10 179.69(11) . . . . ? 
Sn1 N2 C8 C10 1.37(16) . . . . ? 
N1 N2 C8 C9 -1.4(2) . . . . ? 
Sn1 N2 C8 C9 -179.70(11) . . . . ? 
C14 N3 C10 C11 -0.6(2) . . . . ? 
Sn1 N3 C10 C11 -178.92(10) . . . . ? 
C14 N3 C10 C8 178.99(12) . . . . ? 
Sn1 N3 C10 C8 0.70(15) . . . . ? 
N2 C8 C10 N3 -1.32(18) . . . . ? 
C9 C8 C10 N3 179.71(13) . . . . ? 
N2 C8 C10 C11 178.28(13) . . . . ? 
C9 C8 C10 C11 -0.7(2) . . . . ? 
N3 C10 C11 C12 0.1(2) . . . . ? 
C8 C10 C11 C12 -179.53(13) . . . . ? 
C10 C11 C12 C13 0.4(2) . . . . ? 
C11 C12 C13 C14 -0.4(2) . . . . ? 
C10 N3 C14 C13 0.7(2) . . . . ? 
Sn1 N3 C14 C13 178.98(10) . . . . ? 
C10 N3 C14 C15 -179.43(12) . . . . ? 
Sn1 N3 C14 C15 -1.14(15) . . . . ? 
C12 C13 C14 N3 -0.2(2) . . . . ? 
C12 C13 C14 C15 179.95(13) . . . . ? 
N5 N4 C15 C14 -179.00(11) . . . . ? 
Sn1 N4 C15 C14 2.29(16) . . . . ? 
N5 N4 C15 C16 1.5(2) . . . . ? 
Sn1 N4 C15 C16 -177.22(10) . . . . ? 
N3 C14 C15 N4 -0.72(18) . . . . ? 
C13 C14 C15 N4 179.16(13) . . . . ? 
N3 C14 C15 C16 178.81(12) . . . . ? 
C13 C14 C15 C16 -1.3(2) . . . . ? 
Sn1 O2 C17 N5 -1.27(18) . . . . ? 
Sn1 O2 C17 C18 177.92(8) . . . . ? 
N4 N5 C17 O2 1.31(19) . . . . ? 
N4 N5 C17 C18 -177.9(1) . . . . ? 
O2 C17 C18 C19 -7.54(18) . . . . ? 
N5 C17 C18 C19 171.74(12) . . . . ? 
O2 C17 C18 C23 173.35(12) . . . . ? 
N5 C17 C18 C23 -7.37(18) . . . . ? 
C23 C18 C19 C20 1.2(2) . . . . ? 
C17 C18 C19 C20 -177.94(12) . . . . ? 
C18 C19 C20 C21 -0.5(2) . . . . ? 
C19 C20 C21 C22 -0.7(2) . . . . ? 
C20 C21 C22 C23 1.1(2) . . . . ? 
C21 C22 C23 C18 -0.4(2) . . . . ? 
C19 C18 C23 C22 -0.8(2) . . . . ? 
C17 C18 C23 C22 178.35(13) . . . . ? 
Sn1 C24 C241 C242 -153.91(10) . . . . ? 
C24 C241 C242 C243 77.16(16) . . . . ? 
C241 C242 C243 C244 74.48(16) . . . . ? 
C242 C243 C244 C245 173.13(12) . . . . ? 
C243 C244 C245 C246 -176.79(13) . . . . ? 
C244 C245 C246 C247 -179.47(14) . . . . ? 
Sn1 C25 C251 C252 -170.79(9) . . . . ? 
C25 C251 C252 C253 -166.86(12) . . . . ? 
C251 C252 C253 C254 -65.14(17) . . . . ? 
C252 C253 C254 C255 160.27(13) . . . . ? 
C253 C254 C255 C256 -78.90(17) . . . . ? 
C254 C255 C256 C257 -71.59(18) . . . . ? 
 
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 
C13 H13 O1  0.95 2.60 3.3668(17) 137.9 2_646 yes 
 
_refine_diff_density_max    0.450 
_refine_diff_density_min   -0.325 
_refine_diff_density_rms    0.049 
 
 

