data_m23316 
 
_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, FLAT, SIMU, and RIGU). 
; 
 
_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          '2(C27 H28 Cl N5 O2 Sn), C7 H8' 
_chemical_formula_sum             'C61 H64 Cl2 N10 O4 Sn2' 
_chemical_formula_weight          1309.50 
 
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       monoclinic 
_space_group_IT_number            14 
_space_group_name_H-M_alt         'P 21/n' 
_space_group_name_Hall            '-P 2yn' 
 
_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+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    10.7284(3) 
_cell_length_b                    16.6032(4) 
_cell_length_c                    16.9823(5) 
_cell_angle_alpha                 90 
_cell_angle_beta                  97.899(1) 
_cell_angle_gamma                 90 
_cell_volume                      2996.28(14) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     100.0(2) 
_cell_measurement_reflns_used     9039 
_cell_measurement_theta_min       2.28 
_cell_measurement_theta_max       27.54 
 
_exptl_crystal_description        'cut block' 
_exptl_crystal_colour             yellow 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.451 
_exptl_crystal_F_000              1332 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.160 
_exptl_crystal_size_mid           0.150 
_exptl_crystal_size_min           0.150 
_exptl_absorpt_coefficient_mu     0.977 
_shelx_estimated_absorpt_T_min    0.859 
_shelx_estimated_absorpt_T_max    0.867 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.812 
_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             51640 
_diffrn_reflns_av_unetI/netI      0.0275 
_diffrn_reflns_av_R_equivalents   0.0483 
_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        -22 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          2.275 
_diffrn_reflns_theta_max          27.540 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max                0.995 
_diffrn_measured_fraction_theta_full               0.998 
_diffrn_reflns_Laue_measured_fraction_max          0.995 
_diffrn_reflns_Laue_measured_fraction_full         0.998 
_diffrn_reflns_point_group_measured_fraction_max   0.995 
_diffrn_reflns_point_group_measured_fraction_full  0.998 
 
_reflns_number_total              6880 
_reflns_number_gt                 6359 
_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)+(0.0187P)²+2.0046P] 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          6880 
_refine_ls_number_parameters      424 
_refine_ls_number_restraints      94 
_refine_ls_R_factor_all           0.0249 
_refine_ls_R_factor_gt            0.0218 
_refine_ls_wR_factor_ref          0.0553 
_refine_ls_wR_factor_gt           0.0532 
_refine_ls_goodness_of_fit_ref    1.058 
_refine_ls_restrained_S_all       1.058 
_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 0.72563(2) 0.47363(2) 0.33340(2) 0.01564(4) Uani 1 1 d D . . . . 
Cl1 Cl 0.77824(3) 0.39078(2) 0.22563(2) 0.02103(8) Uani 1 1 d . . . . . 
O1 O 0.54708(10) 0.41122(7) 0.32169(7) 0.0197(2) Uani 1 1 d . . . . . 
O2 O 0.77997(10) 0.37395(7) 0.41100(7) 0.0203(2) Uani 1 1 d . . . . . 
N1 N 0.46714(13) 0.50422(9) 0.22490(8) 0.0209(3) Uani 1 1 d . . . . . 
N2 N 0.58705(13) 0.53440(8) 0.23818(8) 0.0189(3) Uani 1 1 d . . . . . 
N3 N 0.81931(13) 0.57770(8) 0.27356(8) 0.0187(3) Uani 1 1 d . . . . . 
N4 N 0.93695(13) 0.47938(8) 0.37495(8) 0.0174(3) Uani 1 1 d . . . . . 
N5 N 0.98753(12) 0.42003(8) 0.42600(8) 0.0181(3) Uani 1 1 d . . . . . 
C1 C 0.45765(14) 0.44141(10) 0.27198(9) 0.0183(3) Uani 1 1 d . . . . . 
C2 C 0.33218(14) 0.40276(10) 0.26672(10) 0.0203(3) Uani 1 1 d . . . . . 
C3 C 0.31436(16) 0.33949(12) 0.31729(11) 0.0281(4) Uani 1 1 d . . . . . 
H3 H 0.382847 0.320773 0.354192 0.034 Uiso 1 1 calc R U . . . 
C4 C 0.19778(18) 0.30347(14) 0.31440(13) 0.0376(5) Uani 1 1 d . . . . . 
H4 H 0.186419 0.259866 0.348935 0.045 Uiso 1 1 calc R U . . . 
C5 C 0.09720(17) 0.33104(13) 0.26100(13) 0.0375(5) Uani 1 1 d . . . . . 
H5 H 0.016752 0.306685 0.259347 0.045 Uiso 1 1 calc R U . . . 
C6 C 0.11417(16) 0.39393(12) 0.21023(12) 0.0308(4) Uani 1 1 d . . . . . 
H6 H 0.045386 0.412426 0.173441 0.037 Uiso 1 1 calc R U . . . 
C7 C 0.23071(15) 0.43006(11) 0.21271(10) 0.0245(3) Uani 1 1 d . . . . . 
H7 H 0.241890 0.473363 0.177789 0.029 Uiso 1 1 calc R U . . . 
C8 C 0.61592(15) 0.59758(10) 0.20041(10) 0.0209(3) Uani 1 1 d . . . . . 
C9 C 0.52628(18) 0.64081(12) 0.13971(12) 0.0326(4) Uani 1 1 d . . . . . 
H9A H 0.529789 0.698726 0.150942 0.049 Uiso 1 1 calc R U . . . 
H9B H 0.440683 0.621038 0.141648 0.049 Uiso 1 1 calc R U . . . 
H9C H 0.549525 0.631043 0.086708 0.049 Uiso 1 1 calc R U . . . 
C10 C 0.74678(16) 0.62536(10) 0.22219(9) 0.0203(3) Uani 1 1 d . . . . . 
C11 C 0.79542(17) 0.69574(10) 0.19401(10) 0.0248(3) Uani 1 1 d . . . . . 
H11 H 0.744410 0.729626 0.157758 0.030 Uiso 1 1 calc R U . . . 
C12 C 0.91952(17) 0.71533(10) 0.21987(11) 0.0270(4) Uani 1 1 d . . . . . 
H12 H 0.953600 0.764064 0.202709 0.032 Uiso 1 1 calc R U . . . 
C13 C 0.99454(17) 0.66422(10) 0.27075(10) 0.0237(3) Uani 1 1 d . . . . . 
H13 H 1.080689 0.676417 0.287215 0.028 Uiso 1 1 calc R U . . . 
C14 C 0.94066(15) 0.59435(9) 0.29727(9) 0.0194(3) Uani 1 1 d . . . . . 
C15 C 1.00833(15) 0.53515(9) 0.35272(9) 0.0186(3) Uani 1 1 d . . . . . 
C16 C 1.14717(15) 0.54006(10) 0.37757(10) 0.0228(3) Uani 1 1 d . . . . . 
H16A H 1.189094 0.551637 0.331074 0.034 Uiso 1 1 calc R U . . . 
H16B H 1.177823 0.488625 0.401055 0.034 Uiso 1 1 calc R U . . . 
H16C H 1.165687 0.583133 0.416892 0.034 Uiso 1 1 calc R U . . . 
C17 C 0.89780(14) 0.36948(9) 0.43978(9) 0.0172(3) Uani 1 1 d . . . . . 
C18 C 0.93610(15) 0.30057(9) 0.49353(9) 0.0182(3) Uani 1 1 d . . . . . 
C19 C 0.84367(16) 0.25115(10) 0.51778(10) 0.0241(3) Uani 1 1 d . . . . . 
H19 H 0.757309 0.262543 0.501074 0.029 Uiso 1 1 calc R U . . . 
C20 C 0.87762(18) 0.18514(11) 0.56641(11) 0.0296(4) Uani 1 1 d . . . . . 
H20 H 0.814500 0.151406 0.582887 0.035 Uiso 1 1 calc R U . . . 
C21 C 1.00360(18) 0.16861(11) 0.59083(11) 0.0287(4) Uani 1 1 d . . . . . 
H21 H 1.026767 0.123332 0.623823 0.034 Uiso 1 1 calc R U . . . 
C22 C 1.09586(17) 0.21792(11) 0.56726(10) 0.0259(4) Uani 1 1 d . . . . . 
H22 H 1.182110 0.206525 0.584365 0.031 Uiso 1 1 calc R U . . . 
C23 C 1.06266(15) 0.28388(10) 0.51876(10) 0.0216(3) Uani 1 1 d . . . . . 
H23 H 1.126102 0.317653 0.502747 0.026 Uiso 1 1 calc R U . . . 
C24 C 0.6776(2) 0.55006(16) 0.42963(11) 0.0151(5) Uani 0.936(3) 1 d D . P A 1 
H24A H 0.629350 0.517566 0.463903 0.018 Uiso 0.936(3) 1 calc R U P A 1 
H24B H 0.756410 0.567386 0.462502 0.018 Uiso 0.936(3) 1 calc R U P A 1 
C241 C 0.60165(19) 0.62401(12) 0.40250(12) 0.0292(5) Uani 0.936(3) 1 d D U P A 
1 
H24C H 0.523771 0.607260 0.368260 0.035 Uiso 0.936(3) 1 calc R U P A 1 
H24D H 0.650897 0.658069 0.370174 0.035 Uiso 0.936(3) 1 calc R U P A 1 
C242 C 0.5666(2) 0.67348(15) 0.47170(13) 0.0356(5) Uani 0.936(3) 1 d D U P A 1 
H24E H 0.644136 0.687592 0.507682 0.043 Uiso 0.936(3) 1 calc R U P A 1 
H24F H 0.512992 0.640545 0.502194 0.043 Uiso 0.936(3) 1 calc R U P A 1 
C243 C 0.4966(2) 0.75059(16) 0.44385(19) 0.0495(7) Uani 0.936(3) 1 d D U P A 1 
H24G H 0.475427 0.780358 0.490054 0.074 Uiso 0.936(3) 1 calc R U P A 1 
H24H H 0.419175 0.736874 0.408790 0.074 Uiso 0.936(3) 1 calc R U P A 1 
H24I H 0.550223 0.784051 0.414836 0.074 Uiso 0.936(3) 1 calc R U P A 1 
C24' C 0.660(3) 0.558(3) 0.418(2) 0.0151(5) Uani 0.064(3) 1 d D . P A 2 
H24J H 0.687659 0.536974 0.472475 0.018 Uiso 0.064(3) 1 calc R U P A 2 
H24K H 0.705239 0.609764 0.414046 0.018 Uiso 0.064(3) 1 calc R U P A 2 
C244 C 0.522(2) 0.5773(17) 0.4127(16) 0.038(4) Uani 0.064(3) 1 d D U P A 2 
H24L H 0.475356 0.526007 0.414517 0.045 Uiso 0.064(3) 1 calc R U P A 2 
H24M H 0.494490 0.602092 0.360080 0.045 Uiso 0.064(3) 1 calc R U P A 2 
C245 C 0.483(2) 0.6330(16) 0.4763(17) 0.042(4) Uani 0.064(3) 1 d D U P A 2 
H24N H 0.509984 0.608828 0.529163 0.051 Uiso 0.064(3) 1 calc R U P A 2 
H24O H 0.390161 0.637269 0.469037 0.051 Uiso 0.064(3) 1 calc R U P A 2 
C246 C 0.539(4) 0.7172(16) 0.474(3) 0.058(7) Uani 0.064(3) 1 d D U P A 2 
H24P H 0.483457 0.755949 0.495814 0.088 Uiso 0.064(3) 1 calc R U P A 2 
H24Q H 0.547502 0.731696 0.419447 0.088 Uiso 0.064(3) 1 calc R U P A 2 
H24R H 0.621997 0.718177 0.506739 0.088 Uiso 0.064(3) 1 calc R U P A 2 
C1S C 0.0806(7) 0.5082(3) -0.0056(3) 0.0603(14) Uani 0.5 1 d D . P B -1 
C2S C 0.0314(9) 0.4518(4) -0.0600(4) 0.0600(19) Uani 0.5 1 d D . P B -1 
H2S H 0.080858 0.430786 -0.097572 0.072 Uiso 0.5 1 calc R U P B -1 
C3S C -0.0915(8) 0.4258(4) -0.0598(5) 0.084(2) Uani 0.5 1 d D . P B -1 
H3S H -0.124663 0.386651 -0.097738 0.100 Uiso 0.5 1 calc R U P B -1 
C4S C -0.1645(10) 0.4533(6) -0.0087(5) 0.098(3) Uani 0.5 1 d D . P B -1 
H4S H -0.248294 0.434074 -0.010773 0.117 Uiso 0.5 1 calc R U P B -1 
C5S C -0.1202(9) 0.5075(6) 0.0450(6) 0.102(3) Uani 0.5 1 d D . P B -1 
H5S H -0.171762 0.527003 0.082092 0.122 Uiso 0.5 1 calc R U P B -1 
C6S C 0.0027(12) 0.5360(6) 0.0469(4) 0.081(3) Uani 0.5 1 d D . P B -1 
H6S H 0.033458 0.575458 0.085208 0.097 Uiso 0.5 1 calc R U P B -1 
C7S C 0.214(1) 0.5375(6) -0.0047(6) 0.111(4) Uani 0.5 1 d D . P B -1 
H7SA H 0.225800 0.587812 0.025513 0.167 Uiso 0.5 1 calc R U P B -1 
H7SB H 0.230283 0.546855 -0.059356 0.167 Uiso 0.5 1 calc R U P B -1 
H7SC H 0.272641 0.496699 0.020303 0.167 Uiso 0.5 1 calc R U P B -1 
 
 
_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 2.1458(11) . ? 
Sn1 O1 2.1629(11) . ? 
Sn1 C24 2.1861(16) . ? 
Sn1 C24' 2.198(10) . ? 
Sn1 N2 2.2766(14) . ? 
Sn1 N4 2.2819(13) . ? 
Sn1 N3 2.3041(13) . ? 
Sn1 Cl1 2.4175(4) . ? 
O1 C1 1.2892(19) . ? 
O2 C17 1.2933(19) . ? 
N1 C1 1.326(2) . ? 
N1 N2 1.3700(19) . ? 
N2 C8 1.289(2) . ? 
N3 C14 1.338(2) . ? 
N3 C10 1.344(2) . ? 
N4 C15 1.291(2) . ? 
N4 N5 1.3740(18) . ? 
N5 C17 1.322(2) . ? 
C1 C2 1.483(2) . ? 
C2 C3 1.387(2) . ? 
C2 C7 1.399(2) . ? 
C3 C4 1.381(3) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.388(3) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.382(3) . ? 
C5 H5 0.9500 . ? 
C6 C7 1.382(2) . ? 
C6 H6 0.9500 . ? 
C7 H7 0.9500 . ? 
C8 C10 1.476(2) . ? 
C8 C9 1.493(2) . ? 
C9 H9A 0.9800 . ? 
C9 H9B 0.9800 . ? 
C9 H9C 0.9800 . ? 
C10 C11 1.391(2) . ? 
C11 C12 1.382(3) . ? 
C11 H11 0.9500 . ? 
C12 C13 1.387(2) . ? 
C12 H12 0.9500 . ? 
C13 C14 1.398(2) . ? 
C13 H13 0.9500 . ? 
C14 C15 1.480(2) . ? 
C15 C16 1.493(2) . ? 
C16 H16A 0.9800 . ? 
C16 H16B 0.9800 . ? 
C16 H16C 0.9800 . ? 
C17 C18 1.486(2) . ? 
C18 C19 1.392(2) . ? 
C18 C23 1.394(2) . ? 
C19 C20 1.390(2) . ? 
C19 H19 0.9500 . ? 
C20 C21 1.386(3) . ? 
C20 H20 0.9500 . ? 
C21 C22 1.385(3) . ? 
C21 H21 0.9500 . ? 
C22 C23 1.387(2) . ? 
C22 H22 0.9500 . ? 
C23 H23 0.9500 . ? 
C24 C241 1.510(3) . ? 
C24 H24A 0.9900 . ? 
C24 H24B 0.9900 . ? 
C241 C242 1.522(3) . ? 
C241 H24C 0.9900 . ? 
C241 H24D 0.9900 . ? 
C242 C243 1.526(3) . ? 
C242 H24E 0.9900 . ? 
C242 H24F 0.9900 . ? 
C243 H24G 0.9800 . ? 
C243 H24H 0.9800 . ? 
C243 H24I 0.9800 . ? 
C24' C244 1.508(10) . ? 
C24' H24J 0.9900 . ? 
C24' H24K 0.9900 . ? 
C244 C245 1.522(10) . ? 
C244 H24L 0.9900 . ? 
C244 H24M 0.9900 . ? 
C245 C246 1.524(11) . ? 
C245 H24N 0.9900 . ? 
C245 H24O 0.9900 . ? 
C246 H24P 0.9800 . ? 
C246 H24Q 0.9800 . ? 
C246 H24R 0.9800 . ? 
C1S C2S 1.369(9) . ? 
C1S C6S 1.383(8) . ? 
C1S C7S 1.510(12) . ? 
C2S C3S 1.388(13) . ? 
C2S H2S 0.9500 . ? 
C3S C4S 1.327(9) . ? 
C3S H3S 0.9500 . ? 
C4S C5S 1.323(10) . ? 
C4S H4S 0.9500 . ? 
C5S C6S 1.397(14) . ? 
C5S H5S 0.9500 . ? 
C6S H6S 0.9500 . ? 
C7S H7SA 0.9800 . ? 
C7S H7SB 0.9800 . ? 
C7S H7SC 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 
O2 Sn1 O1 81.34(4) . . ? 
O2 Sn1 C24 93.48(7) . . ? 
O1 Sn1 C24 92.86(8) . . ? 
O2 Sn1 C24' 100.0(15) . . ? 
O1 Sn1 C24' 90.4(11) . . ? 
O2 Sn1 N2 150.91(5) . . ? 
O1 Sn1 N2 70.33(5) . . ? 
C24 Sn1 N2 94.33(6) . . ? 
C24' Sn1 N2 87.0(11) . . ? 
O2 Sn1 N4 70.60(4) . . ? 
O1 Sn1 N4 151.43(4) . . ? 
C24 Sn1 N4 94.07(7) . . ? 
C24' Sn1 N4 99.4(8) . . ? 
N2 Sn1 N4 136.49(5) . . ? 
O2 Sn1 N3 138.69(4) . . ? 
O1 Sn1 N3 138.87(5) . . ? 
C24 Sn1 N3 93.23(9) . . ? 
C24' Sn1 N3 90.5(16) . . ? 
N2 Sn1 N3 68.67(5) . . ? 
N4 Sn1 N3 68.28(5) . . ? 
O2 Sn1 Cl1 87.37(3) . . ? 
O1 Sn1 Cl1 87.35(3) . . ? 
C24 Sn1 Cl1 179.15(7) . . ? 
C24' Sn1 Cl1 171.9(12) . . ? 
N2 Sn1 Cl1 84.96(3) . . ? 
N4 Sn1 Cl1 86.13(3) . . ? 
N3 Sn1 Cl1 86.07(3) . . ? 
C1 O1 Sn1 116.36(10) . . ? 
C17 O2 Sn1 116.44(10) . . ? 
C1 N1 N2 109.66(13) . . ? 
C8 N2 N1 120.00(14) . . ? 
C8 N2 Sn1 122.40(11) . . ? 
N1 N2 Sn1 117.49(10) . . ? 
C14 N3 C10 121.76(14) . . ? 
C14 N3 Sn1 119.18(10) . . ? 
C10 N3 Sn1 118.63(11) . . ? 
C15 N4 N5 120.02(14) . . ? 
C15 N4 Sn1 122.94(11) . . ? 
N5 N4 Sn1 117.04(9) . . ? 
C17 N5 N4 109.45(13) . . ? 
O1 C1 N1 126.05(15) . . ? 
O1 C1 C2 117.31(14) . . ? 
N1 C1 C2 116.63(14) . . ? 
C3 C2 C7 119.37(15) . . ? 
C3 C2 C1 119.46(15) . . ? 
C7 C2 C1 121.15(15) . . ? 
C4 C3 C2 120.48(17) . . ? 
C4 C3 H3 119.8 . . ? 
C2 C3 H3 119.8 . . ? 
C3 C4 C5 119.95(19) . . ? 
C3 C4 H4 120.0 . . ? 
C5 C4 H4 120.0 . . ? 
C6 C5 C4 119.96(18) . . ? 
C6 C5 H5 120.0 . . ? 
C4 C5 H5 120.0 . . ? 
C5 C6 C7 120.34(17) . . ? 
C5 C6 H6 119.8 . . ? 
C7 C6 H6 119.8 . . ? 
C6 C7 C2 119.90(17) . . ? 
C6 C7 H7 120.1 . . ? 
C2 C7 H7 120.1 . . ? 
N2 C8 C10 114.51(14) . . ? 
N2 C8 C9 123.95(16) . . ? 
C10 C8 C9 121.54(15) . . ? 
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 120.45(16) . . ? 
N3 C10 C8 115.13(14) . . ? 
C11 C10 C8 124.41(15) . . ? 
C12 C11 C10 118.61(16) . . ? 
C12 C11 H11 120.7 . . ? 
C10 C11 H11 120.7 . . ? 
C11 C12 C13 120.33(16) . . ? 
C11 C12 H12 119.8 . . ? 
C13 C12 H12 119.8 . . ? 
C12 C13 C14 118.58(16) . . ? 
C12 C13 H13 120.7 . . ? 
C14 C13 H13 120.7 . . ? 
N3 C14 C13 120.19(15) . . ? 
N3 C14 C15 115.23(14) . . ? 
C13 C14 C15 124.57(15) . . ? 
N4 C15 C14 113.79(14) . . ? 
N4 C15 C16 124.42(15) . . ? 
C14 C15 C16 121.76(14) . . ? 
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 126.47(14) . . ? 
O2 C17 C18 116.73(13) . . ? 
N5 C17 C18 116.80(14) . . ? 
C19 C18 C23 119.67(15) . . ? 
C19 C18 C17 119.17(14) . . ? 
C23 C18 C17 121.15(14) . . ? 
C20 C19 C18 120.08(16) . . ? 
C20 C19 H19 120.0 . . ? 
C18 C19 H19 120.0 . . ? 
C21 C20 C19 119.93(17) . . ? 
C21 C20 H20 120.0 . . ? 
C19 C20 H20 120.0 . . ? 
C22 C21 C20 120.18(16) . . ? 
C22 C21 H21 119.9 . . ? 
C20 C21 H21 119.9 . . ? 
C21 C22 C23 120.19(16) . . ? 
C21 C22 H22 119.9 . . ? 
C23 C22 H22 119.9 . . ? 
C22 C23 C18 119.94(16) . . ? 
C22 C23 H23 120.0 . . ? 
C18 C23 H23 120.0 . . ? 
C241 C24 Sn1 114.63(13) . . ? 
C241 C24 H24A 108.6 . . ? 
Sn1 C24 H24A 108.6 . . ? 
C241 C24 H24B 108.6 . . ? 
Sn1 C24 H24B 108.6 . . ? 
H24A C24 H24B 107.6 . . ? 
C24 C241 C242 112.53(17) . . ? 
C24 C241 H24C 109.1 . . ? 
C242 C241 H24C 109.1 . . ? 
C24 C241 H24D 109.1 . . ? 
C242 C241 H24D 109.1 . . ? 
H24C C241 H24D 107.8 . . ? 
C241 C242 C243 112.1(2) . . ? 
C241 C242 H24E 109.2 . . ? 
C243 C242 H24E 109.2 . . ? 
C241 C242 H24F 109.2 . . ? 
C243 C242 H24F 109.2 . . ? 
H24E C242 H24F 107.9 . . ? 
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 119.5(15) . . ? 
C244 C24' H24J 107.4 . . ? 
Sn1 C24' H24J 107.4 . . ? 
C244 C24' H24K 107.4 . . ? 
Sn1 C24' H24K 107.4 . . ? 
H24J C24' H24K 107.0 . . ? 
C24' C244 C245 116.4(14) . . ? 
C24' C244 H24L 108.2 . . ? 
C245 C244 H24L 108.2 . . ? 
C24' C244 H24M 108.2 . . ? 
C245 C244 H24M 108.2 . . ? 
H24L C244 H24M 107.4 . . ? 
C244 C245 C246 113.3(15) . . ? 
C244 C245 H24N 108.9 . . ? 
C246 C245 H24N 108.9 . . ? 
C244 C245 H24O 108.9 . . ? 
C246 C245 H24O 108.9 . . ? 
H24N C245 H24O 107.7 . . ? 
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 . . ? 
C2S C1S C6S 116.9(10) . . ? 
C2S C1S C7S 120.2(8) . . ? 
C6S C1S C7S 122.9(8) . . ? 
C1S C2S C3S 119.3(8) . . ? 
C1S C2S H2S 120.4 . . ? 
C3S C2S H2S 120.4 . . ? 
C4S C3S C2S 122.8(9) . . ? 
C4S C3S H3S 118.6 . . ? 
C2S C3S H3S 118.6 . . ? 
C5S C4S C3S 119.8(11) . . ? 
C5S C4S H4S 120.1 . . ? 
C3S C4S H4S 120.1 . . ? 
C4S C5S C6S 119.6(9) . . ? 
C4S C5S H5S 120.2 . . ? 
C6S C5S H5S 120.2 . . ? 
C1S C6S C5S 121.7(10) . . ? 
C1S C6S H6S 119.2 . . ? 
C5S C6S H6S 119.2 . . ? 
C1S C7S H7SA 109.5 . . ? 
C1S C7S H7SB 109.5 . . ? 
H7SA C7S H7SB 109.5 . . ? 
C1S C7S H7SC 109.5 . . ? 
H7SA C7S H7SC 109.5 . . ? 
H7SB C7S H7SC 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 -177.68(14) . . . . ? 
C1 N1 N2 Sn1 -1.32(16) . . . . ? 
C15 N4 N5 C17 -179.39(14) . . . . ? 
Sn1 N4 N5 C17 0.72(15) . . . . ? 
Sn1 O1 C1 N1 3.7(2) . . . . ? 
Sn1 O1 C1 C2 -176.17(10) . . . . ? 
N2 N1 C1 O1 -1.5(2) . . . . ? 
N2 N1 C1 C2 178.35(13) . . . . ? 
O1 C1 C2 C3 3.2(2) . . . . ? 
N1 C1 C2 C3 -176.65(15) . . . . ? 
O1 C1 C2 C7 -178.08(14) . . . . ? 
N1 C1 C2 C7 2.1(2) . . . . ? 
C7 C2 C3 C4 0.2(3) . . . . ? 
C1 C2 C3 C4 178.89(17) . . . . ? 
C2 C3 C4 C5 -0.5(3) . . . . ? 
C3 C4 C5 C6 0.7(3) . . . . ? 
C4 C5 C6 C7 -0.5(3) . . . . ? 
C5 C6 C7 C2 0.2(3) . . . . ? 
C3 C2 C7 C6 0.0(3) . . . . ? 
C1 C2 C7 C6 -178.69(15) . . . . ? 
N1 N2 C8 C10 178.03(13) . . . . ? 
Sn1 N2 C8 C10 1.86(19) . . . . ? 
N1 N2 C8 C9 -1.6(2) . . . . ? 
Sn1 N2 C8 C9 -177.72(13) . . . . ? 
C14 N3 C10 C11 -2.3(2) . . . . ? 
Sn1 N3 C10 C11 170.25(12) . . . . ? 
C14 N3 C10 C8 178.49(14) . . . . ? 
Sn1 N3 C10 C8 -9.00(18) . . . . ? 
N2 C8 C10 N3 4.7(2) . . . . ? 
C9 C8 C10 N3 -175.67(15) . . . . ? 
N2 C8 C10 C11 -174.48(15) . . . . ? 
C9 C8 C10 C11 5.1(3) . . . . ? 
N3 C10 C11 C12 0.1(2) . . . . ? 
C8 C10 C11 C12 179.26(16) . . . . ? 
C10 C11 C12 C13 2.1(3) . . . . ? 
C11 C12 C13 C14 -2.2(3) . . . . ? 
C10 N3 C14 C13 2.1(2) . . . . ? 
Sn1 N3 C14 C13 -170.33(12) . . . . ? 
C10 N3 C14 C15 -178.83(14) . . . . ? 
Sn1 N3 C14 C15 8.70(18) . . . . ? 
C12 C13 C14 N3 0.1(2) . . . . ? 
C12 C13 C14 C15 -178.80(15) . . . . ? 
N5 N4 C15 C14 179.54(13) . . . . ? 
Sn1 N4 C15 C14 -0.59(18) . . . . ? 
N5 N4 C15 C16 1.2(2) . . . . ? 
Sn1 N4 C15 C16 -178.92(11) . . . . ? 
N3 C14 C15 N4 -5.3(2) . . . . ? 
C13 C14 C15 N4 173.70(15) . . . . ? 
N3 C14 C15 C16 173.09(14) . . . . ? 
C13 C14 C15 C16 -7.9(2) . . . . ? 
Sn1 O2 C17 N5 -0.1(2) . . . . ? 
Sn1 O2 C17 C18 -179.97(10) . . . . ? 
N4 N5 C17 O2 -0.4(2) . . . . ? 
N4 N5 C17 C18 179.43(12) . . . . ? 
O2 C17 C18 C19 -7.9(2) . . . . ? 
N5 C17 C18 C19 172.26(15) . . . . ? 
O2 C17 C18 C23 170.96(14) . . . . ? 
N5 C17 C18 C23 -8.9(2) . . . . ? 
C23 C18 C19 C20 -0.5(2) . . . . ? 
C17 C18 C19 C20 178.35(15) . . . . ? 
C18 C19 C20 C21 0.1(3) . . . . ? 
C19 C20 C21 C22 0.3(3) . . . . ? 
C20 C21 C22 C23 -0.3(3) . . . . ? 
C21 C22 C23 C18 -0.1(3) . . . . ? 
C19 C18 C23 C22 0.5(2) . . . . ? 
C17 C18 C23 C22 -178.31(15) . . . . ? 
Sn1 C24 C241 C242 177.90(16) . . . . ? 
C24 C241 C242 C243 176.7(2) . . . . ? 
Sn1 C24' C244 C245 177(3) . . . . ? 
C24' C244 C245 C246 63(4) . . . . ? 
C6S C1S C2S C3S -0.1(3) . . . . ? 
C7S C1S C2S C3S 180.0(3) . . . . ? 
C1S C2S C3S C4S 0.1(3) . . . . ? 
C2S C3S C4S C5S -0.4(6) . . . . ? 
C3S C4S C5S C6S 0.7(8) . . . . ? 
C2S C1S C6S C5S 0.5(6) . . . . ? 
C7S C1S C6S C5S -179.6(4) . . . . ? 
C4S C5S C6S C1S -0.8(7) . . . . ? 
 
_refine_diff_density_max    0.463 
_refine_diff_density_min   -0.317 
_refine_diff_density_rms    0.062 
 
 

