# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2260579'
loop_
_audit_author_name
_audit_author_address
'Ramesh Metre'
;IIT Jodhpur
India
;
_audit_update_record             
;
2023-05-04 deposited with the CCDC.	2023-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H38 N10 O5 Sn2'
_chemical_formula_weight         1132.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.9525(12)
_cell_length_b                   23.158(2)
_cell_length_c                   18.547(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.271(3)
_cell_angle_gamma                90
_cell_volume                     5103.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.01

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             2264
_exptl_transmission_factor_min   0.467114
_exptl_transmission_factor_max   0.745317
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.036
_shelx_estimated_absorpt_T_min   0.760
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8947
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.312
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8947
_reflns_number_gt                7189
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+104.4071P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8947
_refine_ls_number_parameters     649
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.1644
_refine_ls_wR_factor_gt          0.1513
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.000
_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 0.10810(5) 0.38620(3) 0.65072(3) 0.01650(16) Uani 1 1 d . . . . .
Sn2 Sn 0.34685(5) 0.26348(3) 0.70246(3) 0.01892(16) Uani 1 1 d . . . . .
O1 O -0.0384(5) 0.3694(3) 0.5686(3) 0.0257(15) Uani 1 1 d . . . . .
O2 O -0.1219(5) 0.3088(3) 0.4845(4) 0.0324(16) Uani 1 1 d . . . . .
O3 O 0.3331(5) 0.1747(3) 0.6515(4) 0.0293(16) Uani 1 1 d . . . . .
O4 O 0.2262(6) 0.1135(3) 0.5810(4) 0.0434(19) Uani 1 1 d . . . . .
O5 O 0.2665(5) 0.3482(3) 0.7056(3) 0.0205(14) Uani 1 1 d . . . . .
H5 H 0.308240 0.374576 0.737211 0.025 Uiso 1 1 calc R U . . .
N1 N 0.1333(6) 0.4291(4) 0.8245(4) 0.0291(19) Uani 1 1 d . . . . .
N2 N 0.1801(6) 0.4474(3) 0.7701(4) 0.0248(18) Uani 1 1 d . . . . .
N3 N 0.0582(6) 0.5182(3) 0.5963(4) 0.0196(16) Uani 1 1 d . . . . .
N4 N 0.0102(5) 0.4823(3) 0.6345(4) 0.0190(16) Uani 1 1 d . . . . .
N5 N 0.4652(6) 0.1786(4) 0.8319(4) 0.0267(18) Uani 1 1 d . . . . .
N6 N 0.4987(6) 0.1992(3) 0.7756(4) 0.0220(17) Uani 1 1 d . . . . .
N7 N 0.5729(7) 0.3391(4) 0.7468(5) 0.032(2) Uani 1 1 d . . . . .
N8 N 0.4894(7) 0.3241(4) 0.7791(4) 0.030(2) Uani 1 1 d . . . . .
N9 N 0.1241(6) 0.3005(3) 0.6060(4) 0.0176(16) Uani 1 1 d . . . . .
N10 N 0.1994(6) 0.2593(3) 0.6247(4) 0.0178(16) Uani 1 1 d . . . . .
C1 C 0.0152(7) 0.3650(4) 0.7377(5) 0.0195(19) Uani 1 1 d . . . . .
C2 C -0.0683(7) 0.3243(4) 0.7307(5) 0.025(2) Uani 1 1 d . . . . .
H2 H -0.087685 0.306316 0.684981 0.029 Uiso 1 1 calc R U . . .
C3 C -0.1258(8) 0.3085(5) 0.7898(6) 0.034(3) Uani 1 1 d . . . . .
H3 H -0.185570 0.281341 0.783496 0.041 Uiso 1 1 calc R U . . .
C4 C -0.0953(9) 0.3325(5) 0.8571(6) 0.039(3) Uani 1 1 d . . . . .
H4 H -0.132121 0.320791 0.897506 0.047 Uiso 1 1 calc R U . . .
C5 C -0.0120(8) 0.3733(5) 0.8657(5) 0.035(3) Uani 1 1 d . . . . .
H5A H 0.008255 0.390128 0.911979 0.041 Uiso 1 1 calc R U . . .
C6 C 0.0425(7) 0.3899(4) 0.8074(5) 0.027(2) Uani 1 1 d . . . . .
C7 C 0.2787(7) 0.4824(4) 0.7929(5) 0.025(2) Uani 1 1 d . . . . .
C8 C 0.3206(9) 0.4899(5) 0.8645(6) 0.039(3) Uani 1 1 d . . . . .
H8 H 0.282542 0.473796 0.902128 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4191(10) 0.5212(6) 0.8811(6) 0.052(3) Uani 1 1 d . . . . .
H9 H 0.449823 0.525547 0.930205 0.062 Uiso 1 1 calc R U . . .
C10 C 0.4730(9) 0.5461(5) 0.8261(6) 0.040(3) Uani 1 1 d . . . . .
H10 H 0.539135 0.568440 0.837711 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4304(9) 0.5384(5) 0.7547(6) 0.042(3) Uani 1 1 d . . . . .
H11 H 0.468858 0.554020 0.716922 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3315(8) 0.5079(4) 0.7383(5) 0.029(2) Uani 1 1 d . . . . .
H12 H 0.299580 0.504489 0.689245 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1965(7) 0.4389(4) 0.5840(5) 0.0192(19) Uani 1 1 d . . . . .
C14 C 0.2966(7) 0.4228(4) 0.5569(5) 0.021(2) Uani 1 1 d . . . . .
H14 H 0.327330 0.385575 0.567959 0.026 Uiso 1 1 calc R U . . .
C15 C 0.3522(7) 0.4602(4) 0.5138(5) 0.029(2) Uani 1 1 d . . . . .
H15 H 0.420401 0.448678 0.496051 0.035 Uiso 1 1 calc R U . . .
C16 C 0.3075(8) 0.5138(4) 0.4971(6) 0.033(2) Uani 1 1 d . . . . .
H16 H 0.344854 0.539177 0.467369 0.039 Uiso 1 1 calc R U . . .
C17 C 0.2083(8) 0.5316(4) 0.5232(5) 0.027(2) Uani 1 1 d . . . . .
H17 H 0.177868 0.568779 0.511566 0.033 Uiso 1 1 calc R U . . .
C18 C 0.1547(7) 0.4941(4) 0.5665(5) 0.021(2) Uani 1 1 d . . . . .
C19 C -0.0799(7) 0.5065(4) 0.6686(5) 0.0188(19) Uani 1 1 d . . . . .
C20 C -0.0805(8) 0.5639(5) 0.6885(6) 0.037(3) Uani 1 1 d . . . . .
H20 H -0.023415 0.589292 0.675749 0.045 Uiso 1 1 calc R U . . .
C21 C -0.1636(10) 0.5839(5) 0.7267(7) 0.049(3) Uani 1 1 d . . . . .
H21 H -0.162312 0.622939 0.742420 0.059 Uiso 1 1 calc R U . . .
C22 C -0.2502(9) 0.5478(5) 0.7428(7) 0.043(3) Uani 1 1 d . . . . .
H22 H -0.310213 0.562418 0.767108 0.052 Uiso 1 1 calc R U . . .
C23 C -0.2479(9) 0.4904(5) 0.7229(7) 0.047(3) Uani 1 1 d . . . . .
H23 H -0.305088 0.465008 0.735457 0.056 Uiso 1 1 calc R U . . .
C24 C -0.1640(8) 0.4695(5) 0.6852(6) 0.032(2) Uani 1 1 d . . . . .
H24 H -0.163775 0.430181 0.670733 0.039 Uiso 1 1 calc R U . . .
C25 C 0.2842(8) 0.2303(4) 0.7971(5) 0.027(2) Uani 1 1 d . . . . .
C26 C 0.1749(8) 0.2408(5) 0.8112(6) 0.037(3) Uani 1 1 d . . . . .
H26 H 0.127021 0.264518 0.779474 0.044 Uiso 1 1 calc R U . . .
C27 C 0.1347(9) 0.2160(5) 0.8728(6) 0.039(3) Uani 1 1 d . . . . .
H27 H 0.059867 0.223494 0.883018 0.047 Uiso 1 1 calc R U . . .
C28 C 0.2037(9) 0.1808(5) 0.9183(6) 0.045(3) Uani 1 1 d . . . . .
H28 H 0.176401 0.164362 0.959985 0.054 Uiso 1 1 calc R U . . .
C29 C 0.3129(9) 0.1693(5) 0.9034(6) 0.035(3) Uani 1 1 d . . . . .
H29 H 0.360499 0.144720 0.934237 0.042 Uiso 1 1 calc R U . . .
C30 C 0.3514(7) 0.1943(4) 0.8426(5) 0.020(2) Uani 1 1 d . . . . .
C31 C 0.6139(7) 0.1846(4) 0.7661(5) 0.0190(19) Uani 1 1 d . . . . .
C32 C 0.6916(8) 0.1725(4) 0.8245(6) 0.029(2) Uani 1 1 d . . . . .
H32 H 0.670665 0.174043 0.872408 0.035 Uiso 1 1 calc R U . . .
C33 C 0.8018(8) 0.1579(5) 0.8126(5) 0.032(2) Uani 1 1 d . . . . .
H33 H 0.856743 0.150109 0.852335 0.039 Uiso 1 1 calc R U . . .
C34 C 0.8297(9) 0.1550(5) 0.7423(6) 0.039(3) Uani 1 1 d . . . . .
H34 H 0.903395 0.143562 0.733686 0.047 Uiso 1 1 calc R U . . .
C35 C 0.7508(8) 0.1686(5) 0.6840(6) 0.040(3) Uani 1 1 d . . . . .
H35 H 0.771613 0.167956 0.636036 0.048 Uiso 1 1 calc R U . . .
C36 C 0.6422(8) 0.1830(5) 0.6959(6) 0.033(2) Uani 1 1 d . . . . .
H36 H 0.587545 0.191678 0.656315 0.039 Uiso 1 1 calc R U . . .
C37 C 0.4717(7) 0.2915(4) 0.6384(5) 0.021(2) Uani 1 1 d . . . . .
C38 C 0.4702(8) 0.2787(4) 0.5662(5) 0.026(2) Uani 1 1 d . . . . .
H38 H 0.409291 0.256868 0.543058 0.032 Uiso 1 1 calc R U . . .
C39 C 0.5563(9) 0.2971(5) 0.5252(6) 0.040(3) Uani 1 1 d . . . . .
H39 H 0.552452 0.289121 0.474773 0.048 Uiso 1 1 calc R U . . .
C40 C 0.6439(9) 0.3262(5) 0.5594(7) 0.043(3) Uani 1 1 d . . . . .
H40 H 0.704259 0.337195 0.532953 0.052 Uiso 1 1 calc R U . . .
C41 C 0.6484(9) 0.3409(5) 0.6330(7) 0.044(3) Uani 1 1 d . . . . .
H41 H 0.709869 0.362540 0.655817 0.052 Uiso 1 1 calc R U . . .
C42 C 0.5624(7) 0.3233(4) 0.6718(6) 0.025(2) Uani 1 1 d . . . . .
C43A C 0.482(2) 0.3373(9) 0.8587(12) 0.026(5) Uani 0.6 1 d . U P A 1
C44A C 0.381(2) 0.3420(10) 0.8830(11) 0.034(5) Uani 0.6 1 d . . P A 1
H44A H 0.314540 0.335823 0.850598 0.040 Uiso 0.6 1 calc R U P A 1
C45 C 0.372(2) 0.3554(8) 0.9521(9) 0.035(4) Uani 0.6 1 d . . P A 1
H45 H 0.299201 0.359263 0.968311 0.043 Uiso 0.6 1 calc R U P A 1
C46A C 0.467(3) 0.3635(11) 1.0002(14) 0.055(8) Uani 0.6 1 d . . P A 1
H46A H 0.459857 0.371518 1.049694 0.066 Uiso 0.6 1 calc R U P A 1
C47A C 0.571(2) 0.3601(11) 0.9773(13) 0.055(6) Uani 0.6 1 d . U P A 1
H47A H 0.636269 0.365056 1.010400 0.066 Uiso 0.6 1 calc R U P A 1
C48A C 0.5792(17) 0.3487(9) 0.9014(11) 0.045(5) Uani 0.6 1 d . U P A 1
H48A H 0.649774 0.349196 0.882354 0.054 Uiso 0.6 1 calc R U P A 1
C43B C 0.518(3) 0.3370(15) 0.8491(18) 0.029(10) Uiso 0.4 1 d . . P A 2
C44B C 0.430(3) 0.3479(17) 0.887(2) 0.036(11) Uiso 0.4 1 d . . P A 2
H44B H 0.357032 0.347311 0.861518 0.043 Uiso 0.4 1 calc R U P A 2
C45B C 0.437(3) 0.3596(14) 0.960(2) 0.030(7) Uiso 0.4 1 d . . P A 2
H45B H 0.369225 0.366785 0.981133 0.036 Uiso 0.4 1 calc R U P A 2
C46B C 0.523(4) 0.361(3) 0.998(3) 0.071(19) Uiso 0.4 1 d . . P A 2
H46B H 0.525194 0.368409 1.048193 0.085 Uiso 0.4 1 calc R U P A 2
C47B C 0.634409 0.351381 0.962070 0.045 Uiso 0.4 1 d . U P A 2
H47B H 0.706492 0.359765 0.986684 0.054 Uiso 0.4 1 calc R U P A 2
C48B C 0.620461 0.329610 0.892370 0.037(7) Uiso 0.4 1 d . . P A 2
H48B H 0.680464 0.309563 0.873798 0.045 Uiso 0.4 1 calc R U P A 2
C49 C -0.0471(7) 0.3210(4) 0.5332(5) 0.021(2) Uani 1 1 d . . . . .
C50 C 0.0419(7) 0.2786(4) 0.5588(5) 0.021(2) Uani 1 1 d . . . . .
C51 C 0.0667(8) 0.2201(4) 0.5464(5) 0.024(2) Uani 1 1 d . . . . .
H51 H 0.024509 0.193396 0.515576 0.029 Uiso 1 1 calc R U . . .
C52 C 0.1662(7) 0.2109(4) 0.5893(5) 0.0194(19) Uani 1 1 d . . . . .
C53 C 0.2464(8) 0.1606(4) 0.6071(5) 0.027(2) Uani 1 1 d . . . . .


_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 C13 2.103(9) . ?
Sn1 C1 2.114(9) . ?
Sn1 N9 2.166(7) . ?
Sn1 O1 2.225(6) . ?
Sn1 O5 2.230(6) . ?
Sn1 N4 2.517(7) . ?
Sn2 C37 2.109(8) . ?
Sn2 C25 2.126(9) . ?
Sn2 N10 2.154(7) . ?
Sn2 O5 2.188(6) . ?
Sn2 O3 2.262(7) . ?
Sn2 N8 2.523(8) . ?
O1 C49 1.296(11) . ?
O2 C49 1.232(11) . ?
O3 C53 1.294(12) . ?
O4 C53 1.206(12) . ?
O5 H5 0.9500 . ?
N1 N2 1.278(11) . ?
N1 C6 1.424(12) . ?
N2 C7 1.455(12) . ?
N3 N4 1.270(10) . ?
N3 C18 1.444(11) . ?
N4 C19 1.421(11) . ?
N5 N6 1.252(10) . ?
N5 C30 1.442(11) . ?
N6 C31 1.448(11) . ?
N7 N8 1.267(12) . ?
N7 C42 1.431(13) . ?
N8 C43B 1.34(3) . ?
N8 C43A 1.52(3) . ?
N9 N10 1.331(10) . ?
N9 C50 1.343(11) . ?
N10 C52 1.337(11) . ?
C1 C2 1.370(13) . ?
C1 C6 1.420(13) . ?
C2 C3 1.405(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(13) . ?
C5 H5A 0.9500 . ?
C7 C8 1.378(14) . ?
C7 C12 1.384(13) . ?
C8 C9 1.387(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(14) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.397(12) . ?
C13 C14 1.399(12) . ?
C14 C15 1.396(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(12) . ?
C17 H17 0.9500 . ?
C19 C24 1.380(13) . ?
C19 C20 1.381(13) . ?
C20 C21 1.362(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(14) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.380(12) . ?
C25 C26 1.381(13) . ?
C26 C27 1.410(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(13) . ?
C29 H29 0.9500 . ?
C31 C32 1.375(13) . ?
C31 C36 1.381(13) . ?
C32 C33 1.401(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(13) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.369(13) . ?
C37 C42 1.398(13) . ?
C38 C39 1.410(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.345(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.402(17) . ?
C40 H40 0.9500 . ?
C41 C42 1.379(14) . ?
C41 H41 0.9500 . ?
C43A C44A 1.35(4) . ?
C43A C48A 1.36(3) . ?
C44A C45 1.33(3) . ?
C44A H44A 0.9500 . ?
C45 C46A 1.38(3) . ?
C45 H45 0.9500 . ?
C46A C47A 1.35(4) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.45(3) . ?
C47A H47A 0.9500 . ?
C48A H48A 0.9500 . ?
C43B C44B 1.36(5) . ?
C43B C48B 1.40(3) . ?
C44B C45B 1.37(5) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.18(6) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.56(6) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.38060(12) . ?
C47B H47B 0.9500 . ?
C48B H48B 0.9500 . ?
C49 C50 1.487(13) . ?
C50 C51 1.411(13) . ?
C51 C52 1.373(13) . ?
C51 H51 0.9500 . ?
C52 C53 1.523(13) . ?

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
C13 Sn1 C1 157.4(3) . . ?
C13 Sn1 N9 103.6(3) . . ?
C1 Sn1 N9 98.9(3) . . ?
C13 Sn1 O1 96.2(3) . . ?
C1 Sn1 O1 92.4(3) . . ?
N9 Sn1 O1 70.9(2) . . ?
C13 Sn1 O5 92.4(3) . . ?
C1 Sn1 O5 92.9(3) . . ?
N9 Sn1 O5 73.0(2) . . ?
O1 Sn1 O5 143.9(2) . . ?
C13 Sn1 N4 70.9(3) . . ?
C1 Sn1 N4 91.1(3) . . ?
N9 Sn1 N4 145.4(2) . . ?
O1 Sn1 N4 75.7(2) . . ?
O5 Sn1 N4 139.8(2) . . ?
C37 Sn2 C25 155.7(4) . . ?
C37 Sn2 N10 102.4(3) . . ?
C25 Sn2 N10 101.6(3) . . ?
C37 Sn2 O5 94.5(3) . . ?
C25 Sn2 O5 96.1(3) . . ?
N10 Sn2 O5 74.2(3) . . ?
C37 Sn2 O3 93.9(3) . . ?
C25 Sn2 O3 90.0(3) . . ?
N10 Sn2 O3 70.3(3) . . ?
O5 Sn2 O3 144.5(2) . . ?
C37 Sn2 N8 70.8(3) . . ?
C25 Sn2 N8 90.7(3) . . ?
N10 Sn2 N8 148.7(3) . . ?
O5 Sn2 N8 76.0(2) . . ?
O3 Sn2 N8 139.1(2) . . ?
C49 O1 Sn1 120.8(5) . . ?
C53 O3 Sn2 120.8(6) . . ?
Sn2 O5 Sn1 134.0(3) . . ?
Sn2 O5 H5 113.0 . . ?
Sn1 O5 H5 113.0 . . ?
N2 N1 C6 115.2(8) . . ?
N1 N2 C7 111.5(8) . . ?
N4 N3 C18 113.0(7) . . ?
N3 N4 C19 113.7(7) . . ?
N3 N4 Sn1 114.3(5) . . ?
C19 N4 Sn1 131.3(6) . . ?
N6 N5 C30 114.3(7) . . ?
N5 N6 C31 114.1(7) . . ?
N8 N7 C42 113.6(8) . . ?
N7 N8 C43B 105.3(17) . . ?
N7 N8 C43A 122.4(12) . . ?
N7 N8 Sn2 113.8(6) . . ?
C43B N8 Sn2 139.2(16) . . ?
C43A N8 Sn2 123.6(10) . . ?
N10 N9 C50 108.9(7) . . ?
N10 N9 Sn1 130.0(5) . . ?
C50 N9 Sn1 120.4(6) . . ?
N9 N10 C52 108.5(7) . . ?
N9 N10 Sn2 128.5(6) . . ?
C52 N10 Sn2 122.9(6) . . ?
C2 C1 C6 117.3(8) . . ?
C2 C1 Sn1 121.7(7) . . ?
C6 C1 Sn1 120.9(6) . . ?
C1 C2 C3 121.2(9) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 119.9(10) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.1(10) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.1(10) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C1 121.4(9) . . ?
C5 C6 N1 114.7(9) . . ?
C1 C6 N1 123.6(8) . . ?
C8 C7 C12 120.4(9) . . ?
C8 C7 N2 123.2(9) . . ?
C12 C7 N2 116.4(8) . . ?
C7 C8 C9 119.3(10) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 120.3(10) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.0(10) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.7(10) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C7 120.3(9) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C18 C13 C14 117.3(8) . . ?
C18 C13 Sn1 118.6(6) . . ?
C14 C13 Sn1 124.1(7) . . ?
C15 C14 C13 121.3(8) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 119.5(9) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 121.0(9) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 118.8(9) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C13 122.2(8) . . ?
C17 C18 N3 114.7(8) . . ?
C13 C18 N3 122.9(8) . . ?
C24 C19 C20 120.8(9) . . ?
C24 C19 N4 117.4(8) . . ?
C20 C19 N4 121.6(8) . . ?
C21 C20 C19 119.5(10) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 120.7(10) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 119.0(10) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C24 C23 C22 120.9(11) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C19 119.1(10) . . ?
C23 C24 H24 120.4 . . ?
C19 C24 H24 120.4 . . ?
C30 C25 C26 119.3(8) . . ?
C30 C25 Sn2 119.3(7) . . ?
C26 C25 Sn2 121.3(7) . . ?
C25 C26 C27 119.7(9) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.2(9) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.2(9) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 118.9(9) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C25 C30 C29 121.8(8) . . ?
C25 C30 N5 124.2(8) . . ?
C29 C30 N5 114.0(8) . . ?
C32 C31 C36 121.5(8) . . ?
C32 C31 N6 121.4(8) . . ?
C36 C31 N6 117.0(8) . . ?
C31 C32 C33 119.4(9) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 119.2(9) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 120.6(9) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 120.0(10) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C31 C36 C35 119.2(9) . . ?
C31 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C38 C37 C42 118.3(8) . . ?
C38 C37 Sn2 123.4(7) . . ?
C42 C37 Sn2 118.4(7) . . ?
C37 C38 C39 122.0(10) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C40 C39 C38 118.3(11) . . ?
C40 C39 H39 120.9 . . ?
C38 C39 H39 120.9 . . ?
C39 C40 C41 121.7(10) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C42 C41 C40 119.0(10) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C41 C42 C37 120.7(10) . . ?
C41 C42 N7 116.2(9) . . ?
C37 C42 N7 123.1(8) . . ?
C44A C43A C48A 122(3) . . ?
C44A C43A N8 119.4(16) . . ?
C48A C43A N8 118(2) . . ?
C45 C44A C43A 121(2) . . ?
C45 C44A H44A 119.6 . . ?
C43A C44A H44A 119.6 . . ?
C44A C45 C46A 120(2) . . ?
C44A C45 H45 119.9 . . ?
C46A C45 H45 119.9 . . ?
C47A C46A C45 121(2) . . ?
C47A C46A H46A 119.7 . . ?
C45 C46A H46A 119.7 . . ?
C46A C47A C48A 119(2) . . ?
C46A C47A H47A 120.6 . . ?
C48A C47A H47A 120.6 . . ?
C43A C48A C47A 117(2) . . ?
C43A C48A H48A 121.4 . . ?
C47A C48A H48A 121.4 . . ?
N8 C43B C44B 115(3) . . ?
N8 C43B C48B 130(3) . . ?
C44B C43B C48B 114(3) . . ?
C43B C44B C45B 126(3) . . ?
C43B C44B H44B 117.0 . . ?
C45B C44B H44B 117.0 . . ?
C46B C45B C44B 123(4) . . ?
C46B C45B H45B 118.6 . . ?
C44B C45B H45B 118.6 . . ?
C45B C46B C47B 118(5) . . ?
C45B C46B H46B 120.8 . . ?
C47B C46B H46B 120.8 . . ?
C48B C47B C46B 115(2) . . ?
C48B C47B H47B 122.3 . . ?
C46B C47B H47B 122.3 . . ?
C47B C48B C43B 120.1(14) . . ?
C47B C48B H48B 119.9 . . ?
C43B C48B H48B 119.9 . . ?
O2 C49 O1 125.5(8) . . ?
O2 C49 C50 121.3(8) . . ?
O1 C49 C50 113.1(8) . . ?
N9 C50 C51 108.5(8) . . ?
N9 C50 C49 114.0(8) . . ?
C51 C50 C49 137.5(8) . . ?
C52 C51 C50 103.8(8) . . ?
C52 C51 H51 128.1 . . ?
C50 C51 H51 128.1 . . ?
N10 C52 C51 110.2(8) . . ?
N10 C52 C53 113.0(8) . . ?
C51 C52 C53 136.8(9) . . ?
O4 C53 O3 126.5(9) . . ?
O4 C53 C52 120.8(9) . . ?
O3 C53 C52 112.7(8) . . ?

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
C6 N1 N2 C7 -174.2(8) . . . . ?
C18 N3 N4 C19 175.7(7) . . . . ?
C18 N3 N4 Sn1 3.9(8) . . . . ?
C30 N5 N6 C31 178.5(7) . . . . ?
C42 N7 N8 C43B 174.0(17) . . . . ?
C42 N7 N8 C43A -179.2(12) . . . . ?
C42 N7 N8 Sn2 6.0(10) . . . . ?
C50 N9 N10 C52 0.2(9) . . . . ?
Sn1 N9 N10 C52 170.9(6) . . . . ?
C50 N9 N10 Sn2 -176.3(6) . . . . ?
Sn1 N9 N10 Sn2 -5.7(10) . . . . ?
C6 C1 C2 C3 1.1(13) . . . . ?
Sn1 C1 C2 C3 176.9(7) . . . . ?
C1 C2 C3 C4 -2.6(15) . . . . ?
C2 C3 C4 C5 2.5(16) . . . . ?
C3 C4 C5 C6 -0.8(17) . . . . ?
C4 C5 C6 C1 -0.8(16) . . . . ?
C4 C5 C6 N1 -175.2(9) . . . . ?
C2 C1 C6 C5 0.6(14) . . . . ?
Sn1 C1 C6 C5 -175.2(7) . . . . ?
C2 C1 C6 N1 174.6(8) . . . . ?
Sn1 C1 C6 N1 -1.3(12) . . . . ?
N2 N1 C6 C5 -176.0(9) . . . . ?
N2 N1 C6 C1 9.7(13) . . . . ?
N1 N2 C7 C8 5.4(13) . . . . ?
N1 N2 C7 C12 -175.7(8) . . . . ?
C12 C7 C8 C9 -2.8(17) . . . . ?
N2 C7 C8 C9 176.1(10) . . . . ?
C7 C8 C9 C10 1.9(19) . . . . ?
C8 C9 C10 C11 -1.9(19) . . . . ?
C9 C10 C11 C12 2.7(18) . . . . ?
C10 C11 C12 C7 -3.6(17) . . . . ?
C8 C7 C12 C11 3.7(16) . . . . ?
N2 C7 C12 C11 -175.3(9) . . . . ?
C18 C13 C14 C15 -0.2(13) . . . . ?
Sn1 C13 C14 C15 -179.0(7) . . . . ?
C13 C14 C15 C16 -0.5(15) . . . . ?
C14 C15 C16 C17 0.7(16) . . . . ?
C15 C16 C17 C18 -0.1(16) . . . . ?
C16 C17 C18 C13 -0.6(15) . . . . ?
C16 C17 C18 N3 174.7(9) . . . . ?
C14 C13 C18 C17 0.8(14) . . . . ?
Sn1 C13 C18 C17 179.6(7) . . . . ?
C14 C13 C18 N3 -174.2(8) . . . . ?
Sn1 C13 C18 N3 4.7(12) . . . . ?
N4 N3 C18 C17 178.9(8) . . . . ?
N4 N3 C18 C13 -5.9(12) . . . . ?
N3 N4 C19 C24 153.9(8) . . . . ?
Sn1 N4 C19 C24 -36.1(11) . . . . ?
N3 N4 C19 C20 -30.0(12) . . . . ?
Sn1 N4 C19 C20 139.9(8) . . . . ?
C24 C19 C20 C21 1.7(17) . . . . ?
N4 C19 C20 C21 -174.2(10) . . . . ?
C19 C20 C21 C22 -2.9(19) . . . . ?
C20 C21 C22 C23 3(2) . . . . ?
C21 C22 C23 C24 -3(2) . . . . ?
C22 C23 C24 C19 1.4(18) . . . . ?
C20 C19 C24 C23 -0.9(16) . . . . ?
N4 C19 C24 C23 175.2(10) . . . . ?
C30 C25 C26 C27 1.9(17) . . . . ?
Sn2 C25 C26 C27 177.2(9) . . . . ?
C25 C26 C27 C28 -0.9(19) . . . . ?
C26 C27 C28 C29 0(2) . . . . ?
C27 C28 C29 C30 0.8(19) . . . . ?
C26 C25 C30 C29 -1.6(16) . . . . ?
Sn2 C25 C30 C29 -177.0(8) . . . . ?
C26 C25 C30 N5 177.6(10) . . . . ?
Sn2 C25 C30 N5 2.2(13) . . . . ?
C28 C29 C30 C25 0.2(17) . . . . ?
C28 C29 C30 N5 -179.0(10) . . . . ?
N6 N5 C30 C25 -2.0(14) . . . . ?
N6 N5 C30 C29 177.3(9) . . . . ?
N5 N6 C31 C32 -26.8(12) . . . . ?
N5 N6 C31 C36 152.9(9) . . . . ?
C36 C31 C32 C33 -0.4(15) . . . . ?
N6 C31 C32 C33 179.3(9) . . . . ?
C31 C32 C33 C34 -1.1(16) . . . . ?
C32 C33 C34 C35 2.6(17) . . . . ?
C33 C34 C35 C36 -2.6(18) . . . . ?
C32 C31 C36 C35 0.4(16) . . . . ?
N6 C31 C36 C35 -179.3(9) . . . . ?
C34 C35 C36 C31 1.1(17) . . . . ?
C42 C37 C38 C39 -0.6(14) . . . . ?
Sn2 C37 C38 C39 -178.6(7) . . . . ?
C37 C38 C39 C40 2.4(15) . . . . ?
C38 C39 C40 C41 -3.1(16) . . . . ?
C39 C40 C41 C42 2.1(17) . . . . ?
C40 C41 C42 C37 -0.2(15) . . . . ?
C40 C41 C42 N7 179.3(9) . . . . ?
C38 C37 C42 C41 -0.5(14) . . . . ?
Sn2 C37 C42 C41 177.6(7) . . . . ?
C38 C37 C42 N7 -180.0(8) . . . . ?
Sn2 C37 C42 N7 -1.9(12) . . . . ?
N8 N7 C42 C41 177.0(9) . . . . ?
N8 N7 C42 C37 -3.5(13) . . . . ?
N7 N8 C43A C44A 153.7(16) . . . . ?
Sn2 N8 C43A C44A -32(2) . . . . ?
N7 N8 C43A C48A -21(2) . . . . ?
Sn2 N8 C43A C48A 153.5(14) . . . . ?
C48A C43A C44A C45 -4(3) . . . . ?
N8 C43A C44A C45 -177.9(17) . . . . ?
C43A C44A C45 C46A -1(3) . . . . ?
C44A C45 C46A C47A 2(3) . . . . ?
C45 C46A C47A C48A 1(3) . . . . ?
C44A C43A C48A C47A 7(3) . . . . ?
N8 C43A C48A C47A -178.9(18) . . . . ?
C46A C47A C48A C43A -5(3) . . . . ?
N7 N8 C43B C44B 153(3) . . . . ?
Sn2 N8 C43B C44B -44(4) . . . . ?
N7 N8 C43B C48B -42(4) . . . . ?
Sn2 N8 C43B C48B 121(3) . . . . ?
N8 C43B C44B C45B 177(3) . . . . ?
C48B C43B C44B C45B 10(6) . . . . ?
C43B C44B C45B C46B 0(7) . . . . ?
C44B C45B C46B C47B 2(7) . . . . ?
C45B C46B C47B C48B -13(6) . . . . ?
C46B C47B C48B C43B 23(3) . . . . ?
N8 C43B C48B C47B 174(2) . . . . ?
C44B C43B C48B C47B -21(4) . . . . ?
Sn1 O1 C49 O2 -176.3(7) . . . . ?
Sn1 O1 C49 C50 5.7(10) . . . . ?
N10 N9 C50 C51 -0.3(10) . . . . ?
Sn1 N9 C50 C51 -172.0(5) . . . . ?
N10 N9 C50 C49 -179.4(7) . . . . ?
Sn1 N9 C50 C49 8.9(10) . . . . ?
O2 C49 C50 N9 172.8(8) . . . . ?
O1 C49 C50 N9 -9.2(11) . . . . ?
O2 C49 C50 C51 -6.0(16) . . . . ?
O1 C49 C50 C51 172.1(10) . . . . ?
N9 C50 C51 C52 0.2(10) . . . . ?
C49 C50 C51 C52 179.1(10) . . . . ?
N9 N10 C52 C51 0.0(10) . . . . ?
Sn2 N10 C52 C51 176.7(6) . . . . ?
N9 N10 C52 C53 -179.7(7) . . . . ?
Sn2 N10 C52 C53 -2.9(10) . . . . ?
C50 C51 C52 N10 -0.1(10) . . . . ?
C50 C51 C52 C53 179.4(10) . . . . ?
Sn2 O3 C53 O4 -174.2(8) . . . . ?
Sn2 O3 C53 C52 5.5(10) . . . . ?
N10 C52 C53 O4 177.9(9) . . . . ?
C51 C52 C53 O4 -1.6(17) . . . . ?
N10 C52 C53 O3 -1.8(11) . . . . ?
C51 C52 C53 O3 178.7(10) . . . . ?

_refine_diff_density_max         1.137
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.185



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2260580'
loop_
_audit_author_name
_audit_author_address
'Ramesh Metre'
;IIT Jodhpur
India
;
_audit_update_record             
;
2023-05-04 deposited with the CCDC.	2023-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H60 N8 O12 Sn2'
_chemical_formula_weight         1418.62

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   11.341(2)
_cell_length_b                   12.832(3)
_cell_length_c                   13.512(3)
_cell_angle_alpha                114.565(2)
_cell_angle_beta                 95.928(2)
_cell_angle_gamma                110.400(2)
_cell_volume                     1603.6(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9867
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      25.72

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   0.6791
_exptl_transmission_factor_max   0.7453
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.847
_shelx_estimated_absorpt_T_min   0.829
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28811
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.732
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5631
_reflns_number_gt                5214
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+0.5212P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5631
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0528
_refine_ls_wR_factor_gt          0.0503
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_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 0.58700(2) 0.52543(2) 0.90615(2) 0.03570(5) Uani 1 1 d . . . . .
O1 O 0.64103(16) 0.38054(13) 0.79401(13) 0.0537(4) Uani 1 1 d . . . . .
O2 O 0.5606(2) 0.21649(17) 0.82425(17) 0.0804(6) Uani 1 1 d . . . . .
O3 O 0.8592(2) 0.2507(2) 0.4885(2) 0.0961(7) Uani 1 1 d . . . . .
O4 O 0.8158(3) 0.0144(2) 0.4301(2) 0.1090(8) Uani 1 1 d . . . . .
O5 O 0.6599(2) -0.11627(19) 0.5185(2) 0.0962(7) Uani 1 1 d . . . . .
O6 O 0.50256(13) 0.39793(12) 0.96210(11) 0.0412(3) Uani 1 1 d . . . . .
H1O6 H 0.502556 0.318392 0.934911 0.049 Uiso 1 1 calc R U . . .
N1 N 0.79333(18) 0.83374(16) 1.02938(15) 0.0523(4) Uani 1 1 d . . . . .
N2 N 0.67667(16) 0.77167(15) 0.96781(14) 0.0425(4) Uani 1 1 d . . . . .
N3 N 0.59421(18) 0.57995(18) 0.68261(15) 0.0522(4) Uani 1 1 d . . . . .
N4 N 0.68420(17) 0.59739(16) 0.75742(14) 0.0448(4) Uani 1 1 d . . . . .
C1 C 0.78393(19) 0.6309(2) 1.01261(17) 0.0437(5) Uani 1 1 d . . . . .
C2 C 0.8514(2) 0.5701(3) 1.0409(2) 0.0592(6) Uani 1 1 d . . . . .
H2 H 0.810288 0.482504 1.011858 0.071 Uiso 1 1 calc R U . . .
C3 C 0.9789(3) 0.6390(3) 1.1118(3) 0.0799(8) Uani 1 1 d . . . . .
H3 H 1.023031 0.597582 1.130294 0.096 Uiso 1 1 calc R U . . .
C4 C 1.0403(3) 0.7673(4) 1.1547(3) 0.0904(10) Uani 1 1 d . . . . .
H4 H 1.125797 0.813121 1.202972 0.108 Uiso 1 1 calc R U . . .
C5 C 0.9772(2) 0.8295(3) 1.1273(2) 0.0753(8) Uani 1 1 d . . . . .
H5 H 1.019910 0.916985 1.155879 0.090 Uiso 1 1 calc R U . . .
C6 C 0.8483(2) 0.7607(2) 1.05614(18) 0.0502(5) Uani 1 1 d . . . . .
C7 C 0.6241(2) 0.8413(2) 0.93280(18) 0.0479(5) Uani 1 1 d . . . . .
C8 C 0.7022(3) 0.9535(2) 0.9357(2) 0.0639(6) Uani 1 1 d . . . . .
H8 H 0.793273 0.988721 0.963325 0.077 Uiso 1 1 calc R U . . .
C9 C 0.6430(4) 1.0127(3) 0.8969(3) 0.0797(8) Uani 1 1 d . . . . .
H9 H 0.694714 1.088767 0.899570 0.096 Uiso 1 1 calc R U . . .
C10 C 0.5098(4) 0.9607(3) 0.8547(3) 0.0822(9) Uani 1 1 d . . . . .
H10 H 0.471202 1.001213 0.828679 0.099 Uiso 1 1 calc R U . . .
C11 C 0.4328(3) 0.8492(3) 0.8507(3) 0.0786(8) Uani 1 1 d . . . . .
H11 H 0.341939 0.813720 0.821242 0.094 Uiso 1 1 calc R U . . .
C12 C 0.4896(2) 0.7886(2) 0.8903(2) 0.0608(6) Uani 1 1 d . . . . .
H12 H 0.437067 0.713059 0.888101 0.073 Uiso 1 1 calc R U . . .
C13 C 0.43663(19) 0.47922(18) 0.76690(16) 0.0409(4) Uani 1 1 d . . . . .
C14 C 0.3065(2) 0.4110(2) 0.7547(2) 0.0588(6) Uani 1 1 d . . . . .
H14 H 0.285232 0.383658 0.807088 0.071 Uiso 1 1 calc R U . . .
C15 C 0.2065(2) 0.3822(3) 0.6655(2) 0.0736(8) Uani 1 1 d . . . . .
H15 H 0.119299 0.336883 0.659255 0.088 Uiso 1 1 calc R U . . .
C16 C 0.2358(3) 0.4202(3) 0.5870(2) 0.0734(8) Uani 1 1 d . . . . .
H16 H 0.168672 0.401674 0.527889 0.088 Uiso 1 1 calc R U . . .
C17 C 0.3648(2) 0.4859(3) 0.59571(19) 0.0626(6) Uani 1 1 d . . . . .
H17 H 0.385173 0.511263 0.542001 0.075 Uiso 1 1 calc R U . . .
C18 C 0.4649(2) 0.5144(2) 0.68471(17) 0.0459(5) Uani 1 1 d . . . . .
C19 C 0.8143(2) 0.6663(2) 0.75721(18) 0.0495(5) Uani 1 1 d . . . . .
C20 C 0.9138(2) 0.6482(3) 0.8044(2) 0.0668(7) Uani 1 1 d . . . . .
H20 H 0.895739 0.592341 0.833822 0.080 Uiso 1 1 calc R U . . .
C21 C 1.0419(3) 0.7147(3) 0.8075(3) 0.0866(9) Uani 1 1 d . . . . .
H21 H 1.110093 0.702857 0.838655 0.104 Uiso 1 1 calc R U . . .
C22 C 1.0681(3) 0.7979(3) 0.7646(3) 0.0847(9) Uani 1 1 d . . . . .
H22 H 1.154126 0.842989 0.767850 0.102 Uiso 1 1 calc R U . . .
C23 C 0.9695(3) 0.8145(3) 0.7176(3) 0.0799(8) Uani 1 1 d . . . . .
H23 H 0.987814 0.869752 0.687568 0.096 Uiso 1 1 calc R U . . .
C24 C 0.8412(3) 0.7495(2) 0.7141(2) 0.0654(6) Uani 1 1 d . . . . .
H24 H 0.773720 0.761923 0.682820 0.078 Uiso 1 1 calc R U . . .
C25 C 0.6158(2) 0.2680(2) 0.77216(18) 0.0454(5) Uani 1 1 d . . . . .
C26 C 0.6619(2) 0.1971(2) 0.67685(17) 0.0449(5) Uani 1 1 d . . . . .
C27 C 0.7369(2) 0.2602(2) 0.62753(19) 0.0529(5) Uani 1 1 d . . . . .
H27 H 0.754800 0.344677 0.650677 0.063 Uiso 1 1 calc R U . . .
C28 C 0.7854(2) 0.1971(3) 0.5433(2) 0.0635(6) Uani 1 1 d . . . . .
C29 C 0.7598(3) 0.0710(3) 0.5094(2) 0.0689(7) Uani 1 1 d . . . . .
C30 C 0.6820(3) 0.0078(2) 0.5577(2) 0.0636(6) Uani 1 1 d . . . . .
C31 C 0.6327(2) 0.0703(2) 0.64120(19) 0.0513(5) Uani 1 1 d . . . . .
H31 H 0.580227 0.027583 0.673217 0.062 Uiso 1 1 calc R U . . .
C32 C 0.8658(4) 0.3666(4) 0.5039(4) 0.1201(14) Uani 1 1 d . . . . .
H32A H 0.778396 0.359753 0.485523 0.180 Uiso 1 1 calc R U . . .
H32B H 0.911760 0.389940 0.455166 0.180 Uiso 1 1 calc R U . . .
H32C H 0.911741 0.430439 0.581768 0.180 Uiso 1 1 calc R U . . .
C33A C 0.7469(7) -0.0715(6) 0.3303(5) 0.129(2) Uani 0.65 1 d . . P A 1
H33A H 0.678531 -0.139261 0.333030 0.194 Uiso 0.65 1 calc R U P A 1
H33B H 0.801436 -0.103755 0.289026 0.194 Uiso 0.65 1 calc R U P A 1
H33C H 0.708364 -0.036946 0.292730 0.194 Uiso 0.65 1 calc R U P A 1
C34 C 0.5752(3) -0.1872(3) 0.5581(3) 0.0925(10) Uani 1 1 d . . . . .
H34A H 0.610881 -0.150681 0.638637 0.139 Uiso 1 1 calc R U . . .
H34B H 0.565224 -0.273088 0.520645 0.139 Uiso 1 1 calc R U . . .
H34C H 0.490921 -0.186688 0.542188 0.139 Uiso 1 1 calc R U . . .
C33B C 0.9096(11) -0.0138(11) 0.4538(10) 0.121(4) Uani 0.35 1 d . . P A 2
H33D H 0.992228 0.059844 0.483715 0.181 Uiso 0.35 1 calc R U P A 2
H33E H 0.909586 -0.080600 0.386038 0.181 Uiso 0.35 1 calc R U P A 2
H33F H 0.896745 -0.041580 0.509401 0.181 Uiso 0.35 1 calc R U P A 2


_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 O6 2.0619(13) . ?
Sn1 C1 2.121(2) . ?
Sn1 C13 2.1223(19) . ?
Sn1 O1 2.1845(14) . ?
Sn1 O6 2.1869(13) 2_667 ?
O1 C25 1.263(2) . ?
O2 C25 1.230(3) . ?
O3 C28 1.368(3) . ?
O3 C32 1.387(4) . ?
O4 C33A 1.262(6) . ?
O4 C33B 1.288(9) . ?
O4 C29 1.376(3) . ?
O5 C30 1.368(3) . ?
O5 C34 1.393(4) . ?
O6 H1O6 0.9300 . ?
N1 N2 1.251(2) . ?
N1 C6 1.429(3) . ?
N2 C7 1.429(3) . ?
N3 N4 1.246(2) . ?
N3 C18 1.424(3) . ?
N4 C19 1.432(3) . ?
C1 C6 1.379(3) . ?
C1 C2 1.394(3) . ?
C2 C3 1.381(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.363(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9300 . ?
C7 C12 1.375(3) . ?
C7 C8 1.385(3) . ?
C8 C9 1.384(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.362(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.379(3) . ?
C13 C18 1.389(3) . ?
C14 C15 1.389(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.364(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(3) . ?
C17 H17 0.9300 . ?
C19 C20 1.376(3) . ?
C19 C24 1.378(3) . ?
C20 C21 1.391(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.377(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.353(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.502(3) . ?
C26 C27 1.382(3) . ?
C26 C31 1.388(3) . ?
C27 C28 1.389(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.394(4) . ?
C29 C30 1.387(4) . ?
C30 C31 1.386(3) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C33B H33D 0.9600 . ?
C33B H33E 0.9600 . ?
C33B H33F 0.9600 . ?

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
O6 Sn1 C1 103.46(7) . . ?
O6 Sn1 C13 105.05(7) . . ?
C1 Sn1 C13 151.37(8) . . ?
O6 Sn1 O1 84.97(5) . . ?
C1 Sn1 O1 89.33(7) . . ?
C13 Sn1 O1 90.56(7) . . ?
O6 Sn1 O6 69.00(6) . 2_667 ?
C1 Sn1 O6 96.34(7) . 2_667 ?
C13 Sn1 O6 96.21(6) . 2_667 ?
O1 Sn1 O6 153.97(5) . 2_667 ?
C25 O1 Sn1 133.99(13) . . ?
C28 O3 C32 117.1(2) . . ?
C33A O4 C29 121.2(4) . . ?
C33B O4 C29 123.4(6) . . ?
C30 O5 C34 118.4(2) . . ?
Sn1 O6 Sn1 111.00(6) . 2_667 ?
Sn1 O6 H1O6 124.5 . . ?
Sn1 O6 H1O6 124.5 2_667 . ?
N2 N1 C6 114.46(17) . . ?
N1 N2 C7 114.96(17) . . ?
N4 N3 C18 114.70(17) . . ?
N3 N4 C19 114.70(17) . . ?
C6 C1 C2 118.2(2) . . ?
C6 C1 Sn1 121.27(15) . . ?
C2 C1 Sn1 120.48(17) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 120.9(2) . . ?
C1 C6 N1 124.04(19) . . ?
C5 C6 N1 115.0(2) . . ?
C12 C7 C8 120.3(2) . . ?
C12 C7 N2 116.68(19) . . ?
C8 C7 N2 123.0(2) . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 119.4(2) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C18 117.77(19) . . ?
C14 C13 Sn1 120.37(15) . . ?
C18 C13 Sn1 121.85(15) . . ?
C13 C14 C15 121.2(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.9(2) . . ?
C13 C18 N3 124.47(18) . . ?
C17 C18 N3 114.59(19) . . ?
C20 C19 C24 120.5(2) . . ?
C20 C19 N4 117.1(2) . . ?
C24 C19 N4 122.4(2) . . ?
C19 C20 C21 119.0(3) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 119.6(3) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
O2 C25 O1 124.89(19) . . ?
O2 C25 C26 119.81(19) . . ?
O1 C25 C26 115.28(18) . . ?
C27 C26 C31 120.4(2) . . ?
C27 C26 C25 119.38(19) . . ?
C31 C26 C25 120.2(2) . . ?
C26 C27 C28 119.8(2) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
O3 C28 C27 124.2(2) . . ?
O3 C28 C29 115.6(2) . . ?
C27 C28 C29 120.2(2) . . ?
O4 C29 C30 122.3(3) . . ?
O4 C29 C28 118.2(3) . . ?
C30 C29 C28 119.5(2) . . ?
O5 C30 C31 123.8(3) . . ?
O5 C30 C29 115.8(2) . . ?
C31 C30 C29 120.3(2) . . ?
C30 C31 C26 119.7(2) . . ?
C30 C31 H31 120.1 . . ?
C26 C31 H31 120.1 . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 C33A H33A 109.5 . . ?
O4 C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
O4 C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
O5 C34 H34A 109.5 . . ?
O5 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O5 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C33B H33D 109.5 . . ?
O4 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
O4 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 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
C6 N1 N2 C7 -175.09(17) . . . . ?
C18 N3 N4 C19 -178.43(17) . . . . ?
C6 C1 C2 C3 0.7(3) . . . . ?
Sn1 C1 C2 C3 -178.91(19) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C2 C1 C6 C5 -0.5(3) . . . . ?
Sn1 C1 C6 C5 179.14(18) . . . . ?
C2 C1 C6 N1 176.7(2) . . . . ?
Sn1 C1 C6 N1 -3.7(3) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C4 C5 C6 N1 -177.7(3) . . . . ?
N2 N1 C6 C1 4.4(3) . . . . ?
N2 N1 C6 C5 -178.3(2) . . . . ?
N1 N2 C7 C12 -164.1(2) . . . . ?
N1 N2 C7 C8 18.7(3) . . . . ?
C12 C7 C8 C9 1.0(4) . . . . ?
N2 C7 C8 C9 178.0(2) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C8 C7 C12 C11 -0.2(4) . . . . ?
N2 C7 C12 C11 -177.5(2) . . . . ?
C10 C11 C12 C7 -0.5(4) . . . . ?
C18 C13 C14 C15 -2.3(4) . . . . ?
Sn1 C13 C14 C15 178.6(2) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C14 C15 C16 C17 0.7(5) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?
C14 C13 C18 C17 2.4(3) . . . . ?
Sn1 C13 C18 C17 -178.43(17) . . . . ?
C14 C13 C18 N3 -177.1(2) . . . . ?
Sn1 C13 C18 N3 2.0(3) . . . . ?
C16 C17 C18 C13 -1.1(4) . . . . ?
C16 C17 C18 N3 178.5(2) . . . . ?
N4 N3 C18 C13 4.6(3) . . . . ?
N4 N3 C18 C17 -175.0(2) . . . . ?
N3 N4 C19 C20 -156.0(2) . . . . ?
N3 N4 C19 C24 25.3(3) . . . . ?
C24 C19 C20 C21 -0.3(4) . . . . ?
N4 C19 C20 C21 -179.0(2) . . . . ?
C19 C20 C21 C22 0.5(5) . . . . ?
C20 C21 C22 C23 -0.9(5) . . . . ?
C21 C22 C23 C24 1.2(5) . . . . ?
C20 C19 C24 C23 0.5(4) . . . . ?
N4 C19 C24 C23 179.2(2) . . . . ?
C22 C23 C24 C19 -1.0(4) . . . . ?
Sn1 O1 C25 O2 -8.9(4) . . . . ?
Sn1 O1 C25 C26 172.91(13) . . . . ?
O2 C25 C26 C27 -172.6(2) . . . . ?
O1 C25 C26 C27 5.7(3) . . . . ?
O2 C25 C26 C31 5.4(3) . . . . ?
O1 C25 C26 C31 -176.24(19) . . . . ?
C31 C26 C27 C28 -1.2(3) . . . . ?
C25 C26 C27 C28 176.8(2) . . . . ?
C32 O3 C28 C27 -11.8(5) . . . . ?
C32 O3 C28 C29 168.1(3) . . . . ?
C26 C27 C28 O3 179.3(2) . . . . ?
C26 C27 C28 C29 -0.7(4) . . . . ?
C33A O4 C29 C30 71.5(5) . . . . ?
C33B O4 C29 C30 -69.4(8) . . . . ?
C33A O4 C29 C28 -109.9(5) . . . . ?
C33B O4 C29 C28 109.2(7) . . . . ?
O3 C28 C29 O4 3.5(4) . . . . ?
C27 C28 C29 O4 -176.5(2) . . . . ?
O3 C28 C29 C30 -177.8(2) . . . . ?
C27 C28 C29 C30 2.1(4) . . . . ?
C34 O5 C30 C31 5.0(4) . . . . ?
C34 O5 C30 C29 -175.6(3) . . . . ?
O4 C29 C30 O5 -2.4(4) . . . . ?
C28 C29 C30 O5 179.0(2) . . . . ?
O4 C29 C30 C31 176.9(2) . . . . ?
C28 C29 C30 C31 -1.7(4) . . . . ?
O5 C30 C31 C26 179.1(2) . . . . ?
C29 C30 C31 C26 -0.3(4) . . . . ?
C27 C26 C31 C30 1.7(3) . . . . ?
C25 C26 C31 C30 -176.3(2) . . . . ?

_refine_diff_density_max         0.356
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.041

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2260581'
loop_
_audit_author_name
_audit_author_address
'Ramesh Metre'
;IIT Jodhpur
India
;
_audit_update_record             
;
2023-05-04 deposited with the CCDC.	2023-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H58 Cl12 N10 O10 Sn2'
_chemical_formula_weight         1982.14

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   13.1022(13)
_cell_length_b                   13.2926(14)
_cell_length_c                   13.3483(13)
_cell_angle_alpha                105.191(3)
_cell_angle_beta                 94.932(3)
_cell_angle_gamma                113.326(3)
_cell_volume                     2012.4(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      27.90

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   0.6497
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.211
_exptl_absorpt_coefficient_mu    1.085
_shelx_estimated_absorpt_T_min   0.742
_shelx_estimated_absorpt_T_max   0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24215
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.753
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7077
_reflns_number_gt                6286
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0168P)²+3.1626P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7077
_refine_ls_number_parameters     527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0747
_refine_ls_wR_factor_gt          0.0701
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.002
_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 0.46853(2) 0.87590(2) 0.89451(2) 0.01597(7) Uani 1 1 d . . . . .
Cl1 Cl 0.10918(8) 0.29737(8) 0.86508(7) 0.0347(2) Uani 1 1 d . . . . .
Cl2 Cl -0.00055(9) 0.37655(8) 1.02518(7) 0.0367(2) Uani 1 1 d . . . . .
Cl3 Cl -0.12658(8) 0.25307(9) 0.80874(8) 0.0406(2) Uani 1 1 d . . . . .
O1 O 0.29240(17) 0.77703(18) 0.79980(16) 0.0204(5) Uani 1 1 d . . . . .
O2 O 0.1947(2) 0.8738(2) 0.8687(2) 0.0514(9) Uani 1 1 d . . . . .
O3 O 0.1626(2) 0.75888(19) 0.56960(18) 0.0281(5) Uani 1 1 d . . . . .
O4 O 0.0785(2) 0.4856(2) 0.73158(19) 0.0341(6) Uani 1 1 d . . . . .
O5 O 0.40311(17) 0.98326(18) 0.97604(16) 0.0181(5) Uani 1 1 d . . . . .
H5 H 0.326651 0.971963 0.958701 0.022 Uiso 1 1 calc R U . . .
N1 N 0.1126(2) 0.6177(2) 0.6454(2) 0.0185(6) Uani 1 1 d . . . . .
N2 N 0.6277(2) 0.7548(2) 0.9762(2) 0.0211(6) Uani 1 1 d . . . . .
N3 N 0.6468(2) 0.8243(2) 0.92370(19) 0.0175(6) Uani 1 1 d . . . . .
N4 N 0.5091(2) 0.7541(2) 0.6538(2) 0.0240(6) Uani 1 1 d . . . . .
N5 N 0.4714(2) 0.7120(2) 0.7242(2) 0.0187(6) Uani 1 1 d . . . . .
C1 C 0.2031(3) 0.7922(3) 0.8070(3) 0.0243(7) Uani 1 1 d . . . . .
C2 C 0.0935(3) 0.6959(3) 0.7327(3) 0.0242(7) Uani 1 1 d . . . . .
H2A H 0.047273 0.650613 0.774201 0.029 Uiso 1 1 calc R U . . .
H2B H 0.049361 0.730984 0.703051 0.029 Uiso 1 1 calc R U . . .
C3 C 0.1516(3) 0.6627(3) 0.5654(2) 0.0208(7) Uani 1 1 d . . . . .
C4 C 0.1753(3) 0.5876(3) 0.4777(2) 0.0206(7) Uani 1 1 d . . . . .
C5 C 0.2071(3) 0.6242(3) 0.3929(3) 0.0283(8) Uani 1 1 d . . . . .
H5A H 0.214768 0.698172 0.392287 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2280(3) 0.5533(3) 0.3081(3) 0.0364(9) Uani 1 1 d . . . . .
H6 H 0.248461 0.578515 0.249338 0.044 Uiso 1 1 calc R U . . .
C7 C 0.2193(3) 0.4474(3) 0.3091(3) 0.0348(9) Uani 1 1 d . . . . .
H7 H 0.235735 0.400842 0.251680 0.042 Uiso 1 1 calc R U . . .
C8 C 0.1862(3) 0.4065(3) 0.3939(3) 0.0274(8) Uani 1 1 d . . . . .
C9 C 0.1735(3) 0.2966(3) 0.3974(3) 0.0373(9) Uani 1 1 d . . . . .
H9 H 0.191219 0.248564 0.342363 0.045 Uiso 1 1 calc R U . . .
C10 C 0.1362(3) 0.2591(3) 0.4788(3) 0.0401(10) Uani 1 1 d . . . . .
H10 H 0.126582 0.184429 0.478850 0.048 Uiso 1 1 calc R U . . .
C11 C 0.1115(3) 0.3288(3) 0.5627(3) 0.0343(9) Uani 1 1 d . . . . .
H11 H 0.084490 0.300967 0.618543 0.041 Uiso 1 1 calc R U . . .
C12 C 0.1268(3) 0.4377(3) 0.5636(3) 0.0243(7) Uani 1 1 d . . . . .
C13 C 0.1629(3) 0.4781(3) 0.4795(2) 0.0207(7) Uani 1 1 d . . . . .
C14 C 0.1037(3) 0.5124(3) 0.6537(3) 0.0232(7) Uani 1 1 d . . . . .
C15 C 0.4346(3) 0.7485(3) 0.9702(2) 0.0172(6) Uani 1 1 d . . . . .
C16 C 0.3287(3) 0.6969(3) 0.9945(2) 0.0210(7) Uani 1 1 d . . . . .
H16 H 0.270931 0.719035 0.976097 0.025 Uiso 1 1 calc R U . . .
C17 C 0.3059(3) 0.6140(3) 1.0450(3) 0.0265(8) Uani 1 1 d . . . . .
H17 H 0.232650 0.579104 1.059693 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3895(3) 0.5818(3) 1.0741(3) 0.0296(8) Uani 1 1 d . . . . .
H18 H 0.374168 0.525294 1.109060 0.036 Uiso 1 1 calc R U . . .
C19 C 0.4958(3) 0.6330(3) 1.0514(3) 0.0280(8) Uani 1 1 d . . . . .
H19 H 0.554214 0.612598 1.072111 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5170(3) 0.7137(3) 0.9989(2) 0.0202(7) Uani 1 1 d . . . . .
C21 C 0.7583(3) 0.8616(3) 0.9002(2) 0.0174(6) Uani 1 1 d . . . . .
C22 C 0.8320(3) 0.8141(3) 0.9219(2) 0.0222(7) Uani 1 1 d . . . . .
H22 H 0.809358 0.754184 0.953041 0.027 Uiso 1 1 calc R U . . .
C23 C 0.9383(3) 0.8550(3) 0.8975(2) 0.0228(7) Uani 1 1 d . . . . .
H23 H 0.989251 0.823793 0.913045 0.027 Uiso 1 1 calc R U . . .
C24 C 0.9709(3) 0.9410(3) 0.8509(3) 0.0248(7) Uani 1 1 d . . . . .
H24 H 1.044046 0.968417 0.834288 0.030 Uiso 1 1 calc R U . . .
C25 C 0.8974(3) 0.9872(3) 0.8283(3) 0.0264(8) Uani 1 1 d . . . . .
H25 H 0.919773 1.045798 0.795647 0.032 Uiso 1 1 calc R U . . .
C26 C 0.7912(3) 0.9481(3) 0.8534(3) 0.0237(7) Uani 1 1 d . . . . .
H26 H 0.740932 0.980382 0.838661 0.028 Uiso 1 1 calc R U . . .
C27 C 0.5247(3) 0.9423(3) 0.7710(2) 0.0184(7) Uani 1 1 d . . . . .
C28 C 0.5522(3) 1.0574(3) 0.7820(3) 0.0247(7) Uani 1 1 d . . . . .
H28 H 0.545519 1.105712 0.845081 0.030 Uiso 1 1 calc R U . . .
C29 C 0.5895(3) 1.1033(3) 0.7022(3) 0.0270(8) Uani 1 1 d . . . . .
H29 H 0.607669 1.182262 0.711230 0.032 Uiso 1 1 calc R U . . .
C30 C 0.6002(3) 1.0349(3) 0.6100(3) 0.0304(8) Uani 1 1 d . . . . .
H30 H 0.626583 1.066669 0.556110 0.036 Uiso 1 1 calc R U . . .
C31 C 0.5718(3) 0.9190(3) 0.5968(3) 0.0296(8) Uani 1 1 d . . . . .
H31 H 0.578277 0.870942 0.533435 0.036 Uiso 1 1 calc R U . . .
C32 C 0.5340(3) 0.8737(3) 0.6769(3) 0.0225(7) Uani 1 1 d . . . . .
C33 C 0.4526(3) 0.5936(3) 0.7029(2) 0.0208(7) Uani 1 1 d . . . . .
C34 C 0.5115(3) 0.5465(3) 0.6390(3) 0.0263(8) Uani 1 1 d . . . . .
H34 H 0.565881 0.592351 0.607234 0.032 Uiso 1 1 calc R U . . .
C35 C 0.4899(3) 0.4320(3) 0.6223(3) 0.0302(8) Uani 1 1 d . . . . .
H35 H 0.529406 0.399156 0.578154 0.036 Uiso 1 1 calc R U . . .
C36 C 0.4119(3) 0.3650(3) 0.6686(3) 0.0287(8) Uani 1 1 d . . . . .
H36 H 0.397939 0.286574 0.656829 0.034 Uiso 1 1 calc R U . . .
C37 C 0.3541(3) 0.4131(3) 0.7326(3) 0.0290(8) Uani 1 1 d . . . . .
H37 H 0.300074 0.367169 0.764554 0.035 Uiso 1 1 calc R U . . .
C38 C 0.3743(3) 0.5272(3) 0.7503(2) 0.0235(7) Uani 1 1 d . . . . .
H38 H 0.334809 0.559896 0.794646 0.028 Uiso 1 1 calc R U . . .
C39 C 0.0079(3) 0.3508(3) 0.8897(3) 0.0283(8) Uani 1 1 d . . . . .
H39 H 0.032376 0.425603 0.874314 0.034 Uiso 1 1 calc R U . . .
C40 C 0.1753(3) 0.9927(3) 0.6171(3) 0.0382(9) Uani 1 1 d . . . . .
H40 H 0.131898 0.919374 0.632328 0.046 Uiso 1 1 calc R U . A 1
Cl4A Cl 0.32050(9) 1.03691(9) 0.65949(9) 0.0316(3) Uani 0.810(2) 1 d . . P B 1
Cl5A Cl 0.13251(11) 1.09639(10) 0.68074(10) 0.0350(3) Uani 0.810(2) 1 d . . P B
1
Cl6A Cl 0.14459(10) 0.96530(10) 0.47545(9) 0.0355(3) Uani 0.810(2) 1 d . . P B
1
Cl4B Cl 0.2677(7) 1.1087(7) 0.7817(6) 0.074(2) Uiso 0.190(2) 1 d . . P B 2
Cl5B Cl 0.0620(7) 1.0431(7) 0.6389(6) 0.0602(19) Uiso 0.190(2) 1 d . . P B 2
Cl6B Cl 0.2434(8) 1.0258(9) 0.5474(8) 0.100(3) Uiso 0.190(2) 1 d . . P B 2


_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 O5 2.0666(19) . ?
Sn1 C15 2.113(3) . ?
Sn1 C27 2.120(3) . ?
Sn1 O5 2.152(2) 2_677 ?
Sn1 O1 2.208(2) . ?
Cl1 C39 1.753(3) . ?
Cl2 C39 1.772(3) . ?
Cl3 C39 1.756(4) . ?
O1 C1 1.271(4) . ?
O2 C1 1.229(4) . ?
O3 C3 1.214(4) . ?
O4 C14 1.215(4) . ?
O5 H5 0.9500 . ?
N1 C14 1.393(4) . ?
N1 C3 1.394(4) . ?
N1 C2 1.457(4) . ?
N2 N3 1.262(4) . ?
N2 C20 1.425(4) . ?
N3 C21 1.436(4) . ?
N4 N5 1.255(4) . ?
N4 C32 1.430(4) . ?
N5 C33 1.437(4) . ?
C1 C2 1.522(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.469(4) . ?
C4 C5 1.378(4) . ?
C4 C13 1.406(4) . ?
C5 C6 1.395(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.369(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.409(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(5) . ?
C8 C13 1.422(4) . ?
C9 C10 1.359(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.405(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.407(5) . ?
C12 C14 1.482(5) . ?
C15 C16 1.394(4) . ?
C15 C20 1.394(4) . ?
C16 C17 1.386(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(5) . ?
C19 H19 0.9500 . ?
C21 C26 1.388(4) . ?
C21 C22 1.395(4) . ?
C22 C23 1.382(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.389(4) . ?
C27 C32 1.393(4) . ?
C28 C29 1.393(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(5) . ?
C31 H31 0.9500 . ?
C33 C38 1.385(5) . ?
C33 C34 1.389(4) . ?
C34 C35 1.385(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39 1.0000 . ?
C40 Cl6B 1.379(10) . ?
C40 Cl5A 1.736(4) . ?
C40 Cl4A 1.743(4) . ?
C40 Cl6A 1.806(4) . ?
C40 Cl5B 1.870(8) . ?
C40 Cl4B 2.227(9) . ?
C40 H40 1.0000 . ?

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
O5 Sn1 C15 103.78(10) . . ?
O5 Sn1 C27 104.63(10) . . ?
C15 Sn1 C27 151.33(11) . . ?
O5 Sn1 O5 69.11(9) . 2_677 ?
C15 Sn1 O5 96.62(10) . 2_677 ?
C27 Sn1 O5 96.96(10) . 2_677 ?
O5 Sn1 O1 83.02(8) . . ?
C15 Sn1 O1 88.35(10) . . ?
C27 Sn1 O1 91.32(10) . . ?
O5 Sn1 O1 152.09(7) 2_677 . ?
C1 O1 Sn1 132.1(2) . . ?
Sn1 O5 Sn1 110.89(9) . 2_677 ?
Sn1 O5 H5 124.6 . . ?
Sn1 O5 H5 124.6 2_677 . ?
C14 N1 C3 125.5(3) . . ?
C14 N1 C2 118.7(3) . . ?
C3 N1 C2 115.3(3) . . ?
N3 N2 C20 115.2(3) . . ?
N2 N3 C21 113.5(2) . . ?
N5 N4 C32 114.2(3) . . ?
N4 N5 C33 113.8(3) . . ?
O2 C1 O1 127.5(3) . . ?
O2 C1 C2 116.6(3) . . ?
O1 C1 C2 115.9(3) . . ?
N1 C2 C1 113.4(3) . . ?
N1 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
N1 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
O3 C3 N1 119.9(3) . . ?
O3 C3 C4 123.2(3) . . ?
N1 C3 C4 116.8(3) . . ?
C5 C4 C13 120.5(3) . . ?
C5 C4 C3 119.5(3) . . ?
C13 C4 C3 119.9(3) . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 123.1(3) . . ?
C7 C8 C13 118.6(3) . . ?
C9 C8 C13 118.3(3) . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 121.2(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 119.6(4) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 C14 119.5(3) . . ?
C13 C12 C14 119.8(3) . . ?
C4 C13 C12 121.3(3) . . ?
C4 C13 C8 119.2(3) . . ?
C12 C13 C8 119.5(3) . . ?
O4 C14 N1 120.5(3) . . ?
O4 C14 C12 123.2(3) . . ?
N1 C14 C12 116.4(3) . . ?
C16 C15 C20 117.4(3) . . ?
C16 C15 Sn1 120.9(2) . . ?
C20 C15 Sn1 121.7(2) . . ?
C17 C16 C15 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.2(3) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 121.6(3) . . ?
C19 C20 N2 114.2(3) . . ?
C15 C20 N2 124.2(3) . . ?
C26 C21 C22 120.1(3) . . ?
C26 C21 N3 117.2(3) . . ?
C22 C21 N3 122.7(3) . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 119.9(3) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C28 C27 C32 117.9(3) . . ?
C28 C27 Sn1 120.0(2) . . ?
C32 C27 Sn1 122.2(2) . . ?
C27 C28 C29 121.2(3) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 119.4(3) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C32 119.7(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 121.4(3) . . ?
C27 C32 N4 124.5(3) . . ?
C31 C32 N4 114.1(3) . . ?
C38 C33 C34 120.4(3) . . ?
C38 C33 N5 117.5(3) . . ?
C34 C33 N5 122.0(3) . . ?
C35 C34 C33 119.1(3) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C36 C35 C34 121.0(3) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 119.3(3) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C38 C37 C36 120.7(3) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C33 119.4(3) . . ?
C37 C38 H38 120.3 . . ?
C33 C38 H38 120.3 . . ?
Cl1 C39 Cl3 111.19(19) . . ?
Cl1 C39 Cl2 109.54(19) . . ?
Cl3 C39 Cl2 109.66(19) . . ?
Cl1 C39 H39 108.8 . . ?
Cl3 C39 H39 108.8 . . ?
Cl2 C39 H39 108.8 . . ?
Cl5A C40 Cl4A 112.0(2) . . ?
Cl5A C40 Cl6A 109.4(2) . . ?
Cl4A C40 Cl6A 108.7(2) . . ?
Cl6B C40 Cl5B 120.0(5) . . ?
Cl6B C40 Cl4B 108.8(5) . . ?
Cl5B C40 Cl4B 87.2(3) . . ?
Cl5A C40 H40 108.9 . . ?
Cl4A C40 H40 108.9 . . ?
Cl6A C40 H40 108.9 . . ?

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
C20 N2 N3 C21 -178.6(2) . . . . ?
C32 N4 N5 C33 -176.8(3) . . . . ?
Sn1 O1 C1 O2 4.4(6) . . . . ?
Sn1 O1 C1 C2 -173.5(2) . . . . ?
C14 N1 C2 C1 99.0(3) . . . . ?
C3 N1 C2 C1 -73.8(4) . . . . ?
O2 C1 C2 N1 165.7(3) . . . . ?
O1 C1 C2 N1 -16.3(4) . . . . ?
C14 N1 C3 O3 -175.4(3) . . . . ?
C2 N1 C3 O3 -3.2(4) . . . . ?
C14 N1 C3 C4 5.9(4) . . . . ?
C2 N1 C3 C4 178.1(3) . . . . ?
O3 C3 C4 C5 -2.8(5) . . . . ?
N1 C3 C4 C5 175.9(3) . . . . ?
O3 C3 C4 C13 178.7(3) . . . . ?
N1 C3 C4 C13 -2.7(4) . . . . ?
C13 C4 C5 C6 -0.4(5) . . . . ?
C3 C4 C5 C6 -178.9(3) . . . . ?
C4 C5 C6 C7 -1.2(5) . . . . ?
C5 C6 C7 C8 1.7(6) . . . . ?
C6 C7 C8 C9 178.5(4) . . . . ?
C6 C7 C8 C13 -0.5(5) . . . . ?
C7 C8 C9 C10 -176.8(3) . . . . ?
C13 C8 C9 C10 2.2(5) . . . . ?
C8 C9 C10 C11 -1.4(6) . . . . ?
C9 C10 C11 C12 -0.9(6) . . . . ?
C10 C11 C12 C13 2.2(5) . . . . ?
C10 C11 C12 C14 -178.4(3) . . . . ?
C5 C4 C13 C12 -177.8(3) . . . . ?
C3 C4 C13 C12 0.8(5) . . . . ?
C5 C4 C13 C8 1.5(5) . . . . ?
C3 C4 C13 C8 180.0(3) . . . . ?
C11 C12 C13 C4 177.9(3) . . . . ?
C14 C12 C13 C4 -1.5(5) . . . . ?
C11 C12 C13 C8 -1.3(5) . . . . ?
C14 C12 C13 C8 179.3(3) . . . . ?
C7 C8 C13 C4 -1.0(5) . . . . ?
C9 C8 C13 C4 179.9(3) . . . . ?
C7 C8 C13 C12 178.2(3) . . . . ?
C9 C8 C13 C12 -0.9(5) . . . . ?
C3 N1 C14 O4 173.3(3) . . . . ?
C2 N1 C14 O4 1.3(4) . . . . ?
C3 N1 C14 C12 -6.6(4) . . . . ?
C2 N1 C14 C12 -178.6(3) . . . . ?
C11 C12 C14 O4 4.9(5) . . . . ?
C13 C12 C14 O4 -175.7(3) . . . . ?
C11 C12 C14 N1 -175.3(3) . . . . ?
C13 C12 C14 N1 4.1(4) . . . . ?
C20 C15 C16 C17 -0.2(4) . . . . ?
Sn1 C15 C16 C17 -179.4(2) . . . . ?
C15 C16 C17 C18 1.0(5) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C17 C18 C19 C20 -1.1(5) . . . . ?
C18 C19 C20 C15 2.0(5) . . . . ?
C18 C19 C20 N2 -177.0(3) . . . . ?
C16 C15 C20 C19 -1.3(5) . . . . ?
Sn1 C15 C20 C19 177.9(2) . . . . ?
C16 C15 C20 N2 177.5(3) . . . . ?
Sn1 C15 C20 N2 -3.3(4) . . . . ?
N3 N2 C20 C19 176.7(3) . . . . ?
N3 N2 C20 C15 -2.2(4) . . . . ?
N2 N3 C21 C26 -172.8(3) . . . . ?
N2 N3 C21 C22 7.5(4) . . . . ?
C26 C21 C22 C23 0.8(5) . . . . ?
N3 C21 C22 C23 -179.6(3) . . . . ?
C21 C22 C23 C24 -0.9(5) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C26 0.6(5) . . . . ?
C24 C25 C26 C21 -0.7(5) . . . . ?
C22 C21 C26 C25 0.0(5) . . . . ?
N3 C21 C26 C25 -179.7(3) . . . . ?
C32 C27 C28 C29 -0.9(5) . . . . ?
Sn1 C27 C28 C29 179.9(2) . . . . ?
C27 C28 C29 C30 -0.2(5) . . . . ?
C28 C29 C30 C31 0.9(5) . . . . ?
C29 C30 C31 C32 -0.5(5) . . . . ?
C28 C27 C32 C31 1.3(5) . . . . ?
Sn1 C27 C32 C31 -179.6(3) . . . . ?
C28 C27 C32 N4 179.8(3) . . . . ?
Sn1 C27 C32 N4 -1.0(4) . . . . ?
C30 C31 C32 C27 -0.6(5) . . . . ?
C30 C31 C32 N4 -179.3(3) . . . . ?
N5 N4 C32 C27 3.6(5) . . . . ?
N5 N4 C32 C31 -177.7(3) . . . . ?
N4 N5 C33 C38 -156.1(3) . . . . ?
N4 N5 C33 C34 25.0(4) . . . . ?
C38 C33 C34 C35 0.8(5) . . . . ?
N5 C33 C34 C35 179.6(3) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C34 C35 C36 C37 0.2(5) . . . . ?
C35 C36 C37 C38 -0.2(5) . . . . ?
C36 C37 C38 C33 0.4(5) . . . . ?
C34 C33 C38 C37 -0.7(5) . . . . ?
N5 C33 C38 C37 -179.6(3) . . . . ?

_refine_diff_density_max         1.048
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.078

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2260583'
loop_
_audit_author_name
_audit_author_address
'Ramesh Metre'
;IIT Jodhpur
India
;
_audit_update_record             
;
2023-05-04 deposited with the CCDC.	2023-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H29 Cl N4 O5 Sn'
_chemical_formula_weight         727.75

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'
Cl Cl 0.1484 0.1585 '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                   8.0541(15)
_cell_length_b                   17.145(3)
_cell_length_c                   23.719(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.277(3)
_cell_angle_gamma                90
_cell_volume                     3275.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      22.72

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   0.6063
_exptl_transmission_factor_max   0.7453
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.908
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42382
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.465
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5765
_reflns_number_gt                4563
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0577P)²+3.9377P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5765
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1248
_refine_ls_wR_factor_gt          0.1113
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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 0.63499(4) 0.55549(2) 0.68104(2) 0.03796(13) Uani 1 1 d . . . . .
Cl1 Cl 0.92765(17) 0.58269(8) 0.67078(7) 0.0619(4) Uani 1 1 d . . . . .
O1 O 0.5980(4) 0.66726(18) 0.64082(14) 0.0481(8) Uani 1 1 d . . . . .
O2 O 0.3590(4) 0.61058(19) 0.65391(15) 0.0528(9) Uani 1 1 d . . . . .
O3 O -0.0457(4) 0.7789(2) 0.53968(17) 0.0645(10) Uani 1 1 d . . . . .
O4 O 0.1301(5) 0.9068(2) 0.51246(19) 0.0745(12) Uani 1 1 d . . . . .
O5 O 0.4529(5) 0.9157(2) 0.53251(16) 0.0597(10) Uani 1 1 d . . . . .
N1 N 0.7187(5) 0.4612(2) 0.79469(18) 0.0483(10) Uani 1 1 d . . . . .
N2 N 0.7405(5) 0.4482(2) 0.74307(17) 0.0437(9) Uani 1 1 d . . . . .
N3 N 0.3924(6) 0.4019(2) 0.66183(18) 0.0529(11) Uani 1 1 d . . . . .
N4 N 0.4030(5) 0.4522(2) 0.69962(17) 0.0422(9) Uani 1 1 d . . . . .
C1 C 0.6028(6) 0.5890(3) 0.7659(2) 0.0433(11) Uani 1 1 d . . . . .
C2 C 0.5353(7) 0.6593(3) 0.7827(2) 0.0573(14) Uani 1 1 d . . . . .
H2 H 0.500734 0.695174 0.755627 0.069 Uiso 1 1 calc R U . . .
C3 C 0.5186(9) 0.6769(4) 0.8391(3) 0.0777(19) Uani 1 1 d . . . . .
H3 H 0.473438 0.724512 0.849954 0.093 Uiso 1 1 calc R U . . .
C4 C 0.5685(10) 0.6242(4) 0.8793(3) 0.086(2) Uani 1 1 d . . . . .
H4 H 0.557289 0.636442 0.917330 0.103 Uiso 1 1 calc R U . . .
C5 C 0.6347(8) 0.5536(4) 0.8640(2) 0.0696(17) Uani 1 1 d . . . . .
H5 H 0.668356 0.518051 0.891335 0.084 Uiso 1 1 calc R U . . .
C6 C 0.6511(6) 0.5359(3) 0.8069(2) 0.0468(12) Uani 1 1 d . . . . .
C7 C 0.8079(6) 0.3731(3) 0.7304(2) 0.0459(12) Uani 1 1 d . . . . .
C8 C 0.7879(7) 0.3097(3) 0.7654(3) 0.0581(14) Uani 1 1 d . . . . .
H8 H 0.726858 0.314313 0.798436 0.070 Uiso 1 1 calc R U . . .
C9 C 0.8580(8) 0.2405(3) 0.7514(3) 0.0744(18) Uani 1 1 d . . . . .
H9 H 0.841971 0.197362 0.774478 0.089 Uiso 1 1 calc R U . . .
C10 C 0.9520(9) 0.2331(3) 0.7036(3) 0.079(2) Uani 1 1 d . . . . .
H10 H 1.002610 0.185657 0.695428 0.094 Uiso 1 1 calc R U . . .
C11 C 0.9719(9) 0.2956(4) 0.6677(3) 0.082(2) Uani 1 1 d . . . . .
H11 H 1.033955 0.290177 0.634935 0.098 Uiso 1 1 calc R U . . .
C12 C 0.8985(7) 0.3667(3) 0.6806(2) 0.0594(14) Uani 1 1 d . . . . .
H12 H 0.909615 0.409267 0.656609 0.071 Uiso 1 1 calc R U . . .
C13 C 0.6080(6) 0.4796(3) 0.6114(2) 0.0442(11) Uani 1 1 d . . . . .
C14 C 0.6997(7) 0.4879(3) 0.5626(2) 0.0612(15) Uani 1 1 d . . . . .
H14 H 0.775029 0.528732 0.559566 0.073 Uiso 1 1 calc R U . . .
C15 C 0.6807(10) 0.4359(4) 0.5183(3) 0.087(2) Uani 1 1 d . . . . .
H15 H 0.742178 0.442329 0.485560 0.104 Uiso 1 1 calc R U . . .
C16 C 0.5704(10) 0.3746(5) 0.5229(3) 0.093(2) Uani 1 1 d . . . . .
H16 H 0.558671 0.339542 0.493183 0.111 Uiso 1 1 calc R U . . .
C17 C 0.4786(9) 0.3650(4) 0.5704(3) 0.0760(19) Uani 1 1 d . . . . .
H17 H 0.404151 0.323764 0.573148 0.091 Uiso 1 1 calc R U . . .
C18 C 0.4967(7) 0.4172(3) 0.6147(2) 0.0495(12) Uani 1 1 d . . . . .
C19 C 0.3025(6) 0.4369(3) 0.7476(2) 0.0430(11) Uani 1 1 d . . . . .
C20 C 0.2800(7) 0.3622(3) 0.7687(2) 0.0541(13) Uani 1 1 d . . . . .
H20 H 0.331724 0.319748 0.751840 0.065 Uiso 1 1 calc R U . . .
C21 C 0.1791(8) 0.3519(4) 0.8154(2) 0.0659(16) Uani 1 1 d . . . . .
H21 H 0.164233 0.302146 0.830150 0.079 Uiso 1 1 calc R U . . .
C22 C 0.1019(7) 0.4135(4) 0.8397(2) 0.0661(16) Uani 1 1 d . . . . .
H22 H 0.033109 0.405829 0.870630 0.079 Uiso 1 1 calc R U . . .
C23 C 0.1256(7) 0.4882(4) 0.8185(2) 0.0603(14) Uani 1 1 d . . . . .
H23 H 0.072630 0.530384 0.835282 0.072 Uiso 1 1 calc R U . . .
C24 C 0.2260(6) 0.5001(3) 0.7733(2) 0.0514(13) Uani 1 1 d . . . . .
H24 H 0.243349 0.550296 0.759654 0.062 Uiso 1 1 calc R U . . .
C25 C 0.4401(6) 0.6652(3) 0.63463(18) 0.0401(11) Uani 1 1 d . . . . .
C26 C 0.3580(6) 0.7299(2) 0.60231(17) 0.0369(10) Uani 1 1 d . . . . .
C27 C 0.1924(6) 0.7222(3) 0.58810(19) 0.0408(11) Uani 1 1 d . . . . .
H27 H 0.132290 0.678878 0.599855 0.049 Uiso 1 1 calc R U . . .
C28 C 0.1164(6) 0.7804(3) 0.5558(2) 0.0454(11) Uani 1 1 d . . . . .
C29 C 0.2075(6) 0.8456(3) 0.5394(2) 0.0464(12) Uani 1 1 d . . . . .
C30 C 0.3741(6) 0.8514(3) 0.55320(19) 0.0445(12) Uani 1 1 d . . . . .
C31 C 0.4508(6) 0.7943(2) 0.58520(18) 0.0388(10) Uani 1 1 d . . . . .
H31 H 0.562187 0.798752 0.595139 0.047 Uiso 1 1 calc R U . . .
C32 C -0.1286(7) 0.7074(4) 0.5389(3) 0.0767(18) Uani 1 1 d . . . . .
H32A H -0.060944 0.669163 0.520411 0.115 Uiso 1 1 calc R U . . .
H32B H -0.231809 0.712923 0.518873 0.115 Uiso 1 1 calc R U . . .
H32C H -0.150080 0.690999 0.576862 0.115 Uiso 1 1 calc R U . . .
C33 C 0.0885(10) 0.8948(5) 0.4561(3) 0.104(3) Uani 1 1 d . . . . .
H33A H 0.186191 0.880754 0.435400 0.155 Uiso 1 1 calc R U . . .
H33B H 0.042392 0.941910 0.440630 0.155 Uiso 1 1 calc R U . . .
H33C H 0.008180 0.853634 0.453285 0.155 Uiso 1 1 calc R U . . .
C34 C 0.6232(8) 0.9250(3) 0.5452(3) 0.081(2) Uani 1 1 d . . . . .
H34A H 0.637227 0.931299 0.585192 0.121 Uiso 1 1 calc R U . . .
H34B H 0.665036 0.970230 0.526183 0.121 Uiso 1 1 calc R U . . .
H34C H 0.683137 0.879676 0.532989 0.121 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 C1 2.111(5) . ?
Sn1 C13 2.114(5) . ?
Sn1 O1 2.161(3) . ?
Sn1 Cl1 2.4163(14) . ?
Sn1 O2 2.497(3) . ?
Sn1 N2 2.502(4) . ?
O1 C25 1.280(6) . ?
O2 C25 1.231(5) . ?
O3 C28 1.359(6) . ?
O3 C32 1.395(7) . ?
O4 C29 1.377(6) . ?
O4 C33 1.393(8) . ?
O5 C30 1.365(5) . ?
O5 C34 1.412(7) . ?
N1 N2 1.258(6) . ?
N1 C6 1.421(6) . ?
N2 C7 1.430(6) . ?
N3 N4 1.246(5) . ?
N3 C18 1.427(7) . ?
N4 C19 1.424(6) . ?
C1 C2 1.382(7) . ?
C1 C6 1.386(7) . ?
C2 C3 1.380(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(7) . ?
C5 H5 0.9300 . ?
C7 C8 1.379(7) . ?
C7 C12 1.394(7) . ?
C8 C9 1.356(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.381(7) . ?
C13 C18 1.398(7) . ?
C14 C15 1.386(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.361(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(7) . ?
C17 H17 0.9300 . ?
C19 C20 1.387(7) . ?
C19 C24 1.389(7) . ?
C20 C21 1.388(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.357(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.362(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.501(6) . ?
C26 C27 1.381(6) . ?
C26 C31 1.394(6) . ?
C27 C28 1.396(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.395(7) . ?
C29 C30 1.383(7) . ?
C30 C31 1.382(6) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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
C1 Sn1 C13 154.24(18) . . ?
C1 Sn1 O1 99.35(16) . . ?
C13 Sn1 O1 100.79(15) . . ?
C1 Sn1 Cl1 99.67(13) . . ?
C13 Sn1 Cl1 97.85(14) . . ?
O1 Sn1 Cl1 85.23(10) . . ?
C1 Sn1 O2 91.70(16) . . ?
C13 Sn1 O2 86.75(16) . . ?
O1 Sn1 O2 55.25(12) . . ?
Cl1 Sn1 O2 140.24(8) . . ?
C1 Sn1 N2 71.46(16) . . ?
C13 Sn1 N2 92.32(16) . . ?
O1 Sn1 N2 163.25(13) . . ?
Cl1 Sn1 N2 82.68(10) . . ?
O2 Sn1 N2 136.81(12) . . ?
C25 O1 Sn1 99.2(3) . . ?
C25 O2 Sn1 84.8(3) . . ?
C28 O3 C32 118.6(4) . . ?
C29 O4 C33 116.1(5) . . ?
C30 O5 C34 117.9(4) . . ?
N2 N1 C6 114.4(4) . . ?
N1 N2 C7 114.8(4) . . ?
N1 N2 Sn1 113.1(3) . . ?
C7 N2 Sn1 131.8(3) . . ?
N4 N3 C18 113.4(4) . . ?
N3 N4 C19 114.2(4) . . ?
C2 C1 C6 118.8(5) . . ?
C2 C1 Sn1 124.2(4) . . ?
C6 C1 Sn1 117.0(4) . . ?
C3 C2 C1 120.6(5) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 120.1(6) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.6(6) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.3(6) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 120.6(5) . . ?
C1 C6 N1 123.8(4) . . ?
C5 C6 N1 115.6(5) . . ?
C8 C7 C12 120.8(5) . . ?
C8 C7 N2 122.5(5) . . ?
C12 C7 N2 116.7(4) . . ?
C9 C8 C7 119.4(6) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 121.1(6) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 120.3(6) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.6(6) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C7 118.7(5) . . ?
C11 C12 H12 120.6 . . ?
C7 C12 H12 120.6 . . ?
C14 C13 C18 118.1(5) . . ?
C14 C13 Sn1 122.5(4) . . ?
C18 C13 Sn1 119.4(4) . . ?
C13 C14 C15 120.7(6) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 119.9(6) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.6(6) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.6(6) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C13 121.1(5) . . ?
C17 C18 N3 114.5(5) . . ?
C13 C18 N3 124.4(4) . . ?
C20 C19 C24 120.2(5) . . ?
C20 C19 N4 122.3(5) . . ?
C24 C19 N4 117.5(4) . . ?
C19 C20 C21 118.9(5) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 119.9(5) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.4(6) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C19 119.7(5) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?
O2 C25 O1 120.5(4) . . ?
O2 C25 C26 121.2(4) . . ?
O1 C25 C26 118.2(4) . . ?
C27 C26 C31 121.5(4) . . ?
C27 C26 C25 118.5(4) . . ?
C31 C26 C25 119.9(4) . . ?
C26 C27 C28 119.1(4) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
O3 C28 C29 116.3(4) . . ?
O3 C28 C27 124.0(4) . . ?
C29 C28 C27 119.7(4) . . ?
O4 C29 C30 119.5(4) . . ?
O4 C29 C28 120.2(5) . . ?
C30 C29 C28 120.2(4) . . ?
O5 C30 C31 124.2(5) . . ?
O5 C30 C29 115.2(4) . . ?
C31 C30 C29 120.6(4) . . ?
C30 C31 C26 118.8(4) . . ?
C30 C31 H31 120.6 . . ?
C26 C31 H31 120.6 . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 C33 H33A 109.5 . . ?
O4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O5 C34 H34A 109.5 . . ?
O5 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O5 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
C6 N1 N2 C7 -179.8(4) . . . . ?
C6 N1 N2 Sn1 -4.5(5) . . . . ?
C18 N3 N4 C19 -178.7(4) . . . . ?
C6 C1 C2 C3 1.0(8) . . . . ?
Sn1 C1 C2 C3 -179.9(5) . . . . ?
C1 C2 C3 C4 -0.3(10) . . . . ?
C2 C3 C4 C5 -0.2(11) . . . . ?
C3 C4 C5 C6 0.0(11) . . . . ?
C2 C1 C6 C5 -1.2(8) . . . . ?
Sn1 C1 C6 C5 179.7(4) . . . . ?
C2 C1 C6 N1 178.7(5) . . . . ?
Sn1 C1 C6 N1 -0.5(6) . . . . ?
C4 C5 C6 C1 0.7(9) . . . . ?
C4 C5 C6 N1 -179.2(6) . . . . ?
N2 N1 C6 C1 3.7(7) . . . . ?
N2 N1 C6 C5 -176.4(5) . . . . ?
N1 N2 C7 C8 25.7(7) . . . . ?
Sn1 N2 C7 C8 -148.5(4) . . . . ?
N1 N2 C7 C12 -153.4(5) . . . . ?
Sn1 N2 C7 C12 32.4(7) . . . . ?
C12 C7 C8 C9 0.3(8) . . . . ?
N2 C7 C8 C9 -178.7(5) . . . . ?
C7 C8 C9 C10 1.7(10) . . . . ?
C8 C9 C10 C11 -2.5(11) . . . . ?
C9 C10 C11 C12 1.2(11) . . . . ?
C10 C11 C12 C7 0.8(10) . . . . ?
C8 C7 C12 C11 -1.6(9) . . . . ?
N2 C7 C12 C11 177.6(5) . . . . ?
C18 C13 C14 C15 0.4(9) . . . . ?
Sn1 C13 C14 C15 178.7(5) . . . . ?
C13 C14 C15 C16 -0.7(11) . . . . ?
C14 C15 C16 C17 0.6(13) . . . . ?
C15 C16 C17 C18 -0.2(12) . . . . ?
C16 C17 C18 C13 -0.1(10) . . . . ?
C16 C17 C18 N3 179.2(6) . . . . ?
C14 C13 C18 C17 0.0(8) . . . . ?
Sn1 C13 C18 C17 -178.4(5) . . . . ?
C14 C13 C18 N3 -179.1(5) . . . . ?
Sn1 C13 C18 N3 2.5(7) . . . . ?
N4 N3 C18 C17 -175.7(5) . . . . ?
N4 N3 C18 C13 3.4(7) . . . . ?
N3 N4 C19 C20 38.2(7) . . . . ?
N3 N4 C19 C24 -142.0(5) . . . . ?
C24 C19 C20 C21 0.6(8) . . . . ?
N4 C19 C20 C21 -179.5(5) . . . . ?
C19 C20 C21 C22 0.7(9) . . . . ?
C20 C21 C22 C23 -1.1(9) . . . . ?
C21 C22 C23 C24 0.0(9) . . . . ?
C22 C23 C24 C19 1.3(8) . . . . ?
C20 C19 C24 C23 -1.6(8) . . . . ?
N4 C19 C24 C23 178.5(5) . . . . ?
Sn1 O2 C25 O1 -3.9(4) . . . . ?
Sn1 O2 C25 C26 174.7(4) . . . . ?
Sn1 O1 C25 O2 4.6(5) . . . . ?
Sn1 O1 C25 C26 -174.1(3) . . . . ?
O2 C25 C26 C27 -8.4(7) . . . . ?
O1 C25 C26 C27 170.3(4) . . . . ?
O2 C25 C26 C31 174.4(4) . . . . ?
O1 C25 C26 C31 -6.9(6) . . . . ?
C31 C26 C27 C28 0.0(7) . . . . ?
C25 C26 C27 C28 -177.1(4) . . . . ?
C32 O3 C28 C29 160.3(5) . . . . ?
C32 O3 C28 C27 -21.1(8) . . . . ?
C26 C27 C28 O3 -179.7(4) . . . . ?
C26 C27 C28 C29 -1.1(7) . . . . ?
C33 O4 C29 C30 108.7(6) . . . . ?
C33 O4 C29 C28 -75.4(7) . . . . ?
O3 C28 C29 O4 5.2(7) . . . . ?
C27 C28 C29 O4 -173.5(5) . . . . ?
O3 C28 C29 C30 -178.9(5) . . . . ?
C27 C28 C29 C30 2.4(7) . . . . ?
C34 O5 C30 C31 -0.9(8) . . . . ?
C34 O5 C30 C29 179.9(5) . . . . ?
O4 C29 C30 O5 -7.3(7) . . . . ?
C28 C29 C30 O5 176.8(4) . . . . ?
O4 C29 C30 C31 173.4(5) . . . . ?
C28 C29 C30 C31 -2.5(8) . . . . ?
O5 C30 C31 C26 -177.8(4) . . . . ?
C29 C30 C31 C26 1.4(7) . . . . ?
C27 C26 C31 C30 -0.1(7) . . . . ?
C25 C26 C31 C30 177.0(4) . . . . ?

_refine_diff_density_max         1.459
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.089

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2260582'
loop_
_audit_author_name
_audit_author_address
'Ramesh Metre'
;IIT Jodhpur
India
;
_audit_update_record             
;
2023-05-04 deposited with the CCDC.	2023-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H21 N5 O4 Sn'
_chemical_formula_weight         646.22

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                   12.485(7)
_cell_length_b                   15.878(8)
_cell_length_c                   14.951(8)
_cell_angle_alpha                90
_cell_angle_beta                 113.157(6)
_cell_angle_gamma                90
_cell_volume                     2725(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9810
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      25.91

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   0.6952
_exptl_transmission_factor_max   0.7453
_exptl_crystal_size_max          0.393
_exptl_crystal_size_mid          0.341
_exptl_crystal_size_min          0.298
_exptl_absorpt_coefficient_mu    0.985
_shelx_estimated_absorpt_T_min   0.698
_shelx_estimated_absorpt_T_max   0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34575
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.774
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4788
_reflns_number_gt                4342
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0213P)²+1.2454P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4788
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0469
_refine_ls_wR_factor_gt          0.0444
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.71946(2) 0.66638(2) 0.44069(2) 0.03027(5) Uani 1 1 d . . . . .
O1 O 0.59608(11) 0.63246(8) 0.50737(9) 0.0383(3) Uani 1 1 d . . . . .
O2 O 0.55900(13) 0.54239(10) 0.60636(10) 0.0512(4) Uani 1 1 d . . . . .
O3 O 0.85991(11) 0.61512(8) 0.40204(10) 0.0409(3) Uani 1 1 d . . . . .
O4 O 0.94253(12) 0.49958(9) 0.37341(11) 0.0500(4) Uani 1 1 d . . . . .
N1 N 0.74509(13) 0.53229(9) 0.48310(11) 0.0328(3) Uani 1 1 d . . . . .
N2 N 0.69088(14) 0.84562(10) 0.53521(12) 0.0391(4) Uani 1 1 d . . . . .
N3 N 0.62589(13) 0.80364(10) 0.46382(11) 0.0341(3) Uani 1 1 d . . . . .
N4 N 0.68504(14) 0.78312(10) 0.25403(12) 0.0416(4) Uani 1 1 d . . . . .
N5 N 0.76011(13) 0.77983(10) 0.33901(12) 0.0363(4) Uani 1 1 d . . . . .
C1 C 0.60653(16) 0.56220(12) 0.55159(13) 0.0375(4) Uani 1 1 d . . . . .
C2 C 0.68559(16) 0.50002(12) 0.53187(13) 0.0375(4) Uani 1 1 d . . . . .
C3 C 0.69765(19) 0.41607(14) 0.55734(17) 0.0519(5) Uani 1 1 d . . . . .
H3 H 0.657707 0.393073 0.592522 0.062 Uiso 1 1 calc R U . . .
C4 C 0.7701(2) 0.36711(14) 0.52955(19) 0.0587(6) Uani 1 1 d . . . . .
H4 H 0.778348 0.310167 0.545359 0.070 Uiso 1 1 calc R U . . .
C5 C 0.83067(18) 0.40135(13) 0.47852(17) 0.0504(5) Uani 1 1 d . . . . .
H5 H 0.879198 0.368200 0.459218 0.060 Uiso 1 1 calc R U . . .
C6 C 0.81717(16) 0.48642(12) 0.45687(14) 0.0370(4) Uani 1 1 d . . . . .
C7 C 0.87947(16) 0.53616(12) 0.40609(13) 0.0369(4) Uani 1 1 d . . . . .
C8 C 0.83006(15) 0.72640(11) 0.56970(13) 0.0319(4) Uani 1 1 d . . . . .
C9 C 0.93159(17) 0.69031(13) 0.63514(15) 0.0411(5) Uani 1 1 d . . . . .
H9 H 0.955239 0.637893 0.621920 0.049 Uiso 1 1 calc R U . . .
C10 C 0.99799(18) 0.73216(15) 0.72025(15) 0.0507(5) Uani 1 1 d . . . . .
H10 H 1.065535 0.707100 0.764148 0.061 Uiso 1 1 calc R U . . .
C11 C 0.96570(19) 0.80996(16) 0.74083(16) 0.0525(6) Uani 1 1 d . . . . .
H11 H 1.011835 0.837829 0.797675 0.063 Uiso 1 1 calc R U . . .
C12 C 0.86489(18) 0.84650(13) 0.67705(15) 0.0454(5) Uani 1 1 d . . . . .
H12 H 0.842086 0.899079 0.690634 0.054 Uiso 1 1 calc R U . . .
C13 C 0.79752(16) 0.80459(12) 0.59251(14) 0.0344(4) Uani 1 1 d . . . . .
C14 C 0.51545(17) 0.84166(12) 0.40916(15) 0.0399(4) Uani 1 1 d . . . . .
C15 C 0.4963(2) 0.92685(15) 0.40814(19) 0.0622(6) Uani 1 1 d . . . . .
H15 H 0.556924 0.963316 0.442354 0.075 Uiso 1 1 calc R U . . .
C16 C 0.3857(2) 0.95768(18) 0.3555(2) 0.0792(8) Uani 1 1 d . . . . .
H16 H 0.371825 1.015299 0.354314 0.095 Uiso 1 1 calc R U . . .
C17 C 0.2964(2) 0.9041(2) 0.3052(2) 0.0726(8) Uani 1 1 d . . . . .
H17 H 0.222051 0.925336 0.270656 0.087 Uiso 1 1 calc R U . . .
C18 C 0.3165(2) 0.81982(19) 0.3057(2) 0.0694(7) Uani 1 1 d . . . . .
H18 H 0.256020 0.783570 0.270555 0.083 Uiso 1 1 calc R U . . .
C19 C 0.42586(18) 0.78819(16) 0.35793(17) 0.0540(6) Uani 1 1 d . . . . .
H19 H 0.439202 0.730521 0.358600 0.065 Uiso 1 1 calc R U . . .
C20 C 0.59215(16) 0.66030(11) 0.29750(13) 0.0339(4) Uani 1 1 d . . . . .
C21 C 0.50168(18) 0.60338(13) 0.26752(14) 0.0429(5) Uani 1 1 d . . . . .
H21 H 0.498576 0.561399 0.309809 0.051 Uiso 1 1 calc R U . . .
C22 C 0.41497(19) 0.60832(15) 0.17437(16) 0.0530(5) Uani 1 1 d . . . . .
H22 H 0.353615 0.570082 0.155076 0.064 Uiso 1 1 calc R U . . .
C23 C 0.4192(2) 0.66928(15) 0.11054(17) 0.0557(6) Uani 1 1 d . . . . .
H23 H 0.361027 0.671925 0.048211 0.067 Uiso 1 1 calc R U . . .
C24 C 0.50930(19) 0.72639(14) 0.13878(15) 0.0497(5) Uani 1 1 d . . . . .
H24 H 0.512432 0.767729 0.095803 0.060 Uiso 1 1 calc R U . . .
C25 C 0.59529(16) 0.72175(12) 0.23174(13) 0.0370(4) Uani 1 1 d . . . . .
C26 C 0.85064(19) 0.84139(12) 0.36121(15) 0.0429(5) Uani 1 1 d . . . . .
C27 C 0.8342(2) 0.91626(15) 0.31034(18) 0.0637(7) Uani 1 1 d . . . . .
H27 H 0.762315 0.929302 0.261655 0.076 Uiso 1 1 calc R U . . .
C28 C 0.9268(3) 0.97117(19) 0.3333(2) 0.0910(10) Uani 1 1 d . . . . .
H28 H 0.917298 1.021468 0.299170 0.109 Uiso 1 1 calc R U . . .
C29 C 1.0320(3) 0.9527(2) 0.4055(2) 0.0894(10) Uani 1 1 d . . . . .
H29 H 1.093592 0.990461 0.420197 0.107 Uiso 1 1 calc R U . . .
C30 C 1.0474(2) 0.87861(19) 0.4564(2) 0.0730(8) Uani 1 1 d . . . . .
H30 H 1.119180 0.866212 0.505704 0.088 Uiso 1 1 calc R U . . .
C31 C 0.9560(2) 0.82258(15) 0.43433(17) 0.0537(6) Uani 1 1 d . . . . .
H31 H 0.965757 0.772421 0.468763 0.064 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 C8 2.1073(19) . ?
Sn1 C20 2.108(2) . ?
Sn1 O1 2.2056(15) . ?
Sn1 O3 2.2062(15) . ?
Sn1 N1 2.2088(18) . ?
Sn1 N5 2.5338(17) . ?
Sn1 N3 2.5597(18) . ?
O1 C1 1.277(2) . ?
O2 C1 1.226(2) . ?
O3 C7 1.274(2) . ?
O4 C7 1.224(2) . ?
N1 C6 1.331(2) . ?
N1 C2 1.331(2) . ?
N2 N3 1.249(2) . ?
N2 C13 1.426(2) . ?
N3 C14 1.431(2) . ?
N4 N5 1.249(2) . ?
N4 C25 1.422(3) . ?
N5 C26 1.431(3) . ?
C1 C2 1.505(3) . ?
C2 C3 1.378(3) . ?
C3 C4 1.375(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.506(3) . ?
C8 C9 1.384(3) . ?
C8 C13 1.390(3) . ?
C9 C10 1.385(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.371(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(3) . ?
C12 H12 0.9300 . ?
C14 C15 1.373(3) . ?
C14 C19 1.373(3) . ?
C15 C16 1.383(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.362(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.377(3) . ?
C20 C25 1.397(3) . ?
C21 C22 1.390(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.375(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(3) . ?
C24 H24 0.9300 . ?
C26 C31 1.372(3) . ?
C26 C27 1.382(3) . ?
C27 C28 1.379(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.364(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.374(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.381(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?

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
C8 Sn1 C20 155.70(7) . . ?
C8 Sn1 O1 91.11(7) . . ?
C20 Sn1 O1 93.79(7) . . ?
C8 Sn1 O3 95.99(7) . . ?
C20 Sn1 O3 94.40(7) . . ?
O1 Sn1 O3 142.80(5) . . ?
C8 Sn1 N1 101.79(7) . . ?
C20 Sn1 N1 102.34(6) . . ?
O1 Sn1 N1 71.51(5) . . ?
O3 Sn1 N1 71.29(5) . . ?
C8 Sn1 N5 90.80(7) . . ?
C20 Sn1 N5 70.86(7) . . ?
O1 Sn1 N5 141.73(5) . . ?
O3 Sn1 N5 74.80(6) . . ?
N1 Sn1 N5 144.79(5) . . ?
C8 Sn1 N3 70.18(7) . . ?
C20 Sn1 N3 88.53(6) . . ?
O1 Sn1 N3 73.14(5) . . ?
O3 Sn1 N3 143.27(5) . . ?
N1 Sn1 N3 143.54(5) . . ?
N5 Sn1 N3 71.67(6) . . ?
C1 O1 Sn1 120.00(12) . . ?
C7 O3 Sn1 120.51(12) . . ?
C6 N1 C2 122.57(16) . . ?
C6 N1 Sn1 118.76(12) . . ?
C2 N1 Sn1 118.64(12) . . ?
N3 N2 C13 114.12(16) . . ?
N2 N3 C14 114.77(16) . . ?
N2 N3 Sn1 113.09(12) . . ?
C14 N3 Sn1 132.12(12) . . ?
N5 N4 C25 114.63(15) . . ?
N4 N5 C26 114.56(16) . . ?
N4 N5 Sn1 113.14(12) . . ?
C26 N5 Sn1 132.28(13) . . ?
O2 C1 O1 126.30(19) . . ?
O2 C1 C2 119.30(18) . . ?
O1 C1 C2 114.40(16) . . ?
N1 C2 C3 119.99(19) . . ?
N1 C2 C1 113.89(16) . . ?
C3 C2 C1 126.10(18) . . ?
C4 C3 C2 118.5(2) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 118.1(2) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
N1 C6 C5 119.96(19) . . ?
N1 C6 C7 113.86(16) . . ?
C5 C6 C7 126.16(18) . . ?
O4 C7 O3 126.10(19) . . ?
O4 C7 C6 119.54(18) . . ?
O3 C7 C6 114.36(16) . . ?
C9 C8 C13 118.10(18) . . ?
C9 C8 Sn1 123.22(14) . . ?
C13 C8 Sn1 118.62(13) . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.7(2) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 119.6(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C8 121.52(18) . . ?
C12 C13 N2 114.69(17) . . ?
C8 C13 N2 123.69(17) . . ?
C15 C14 C19 120.2(2) . . ?
C15 C14 N3 123.1(2) . . ?
C19 C14 N3 116.64(18) . . ?
C14 C15 C16 119.1(2) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 120.0(2) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C25 118.42(18) . . ?
C21 C20 Sn1 123.72(14) . . ?
C25 C20 Sn1 117.67(14) . . ?
C20 C21 C22 120.34(19) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 119.4(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C20 121.25(18) . . ?
C24 C25 N4 115.29(17) . . ?
C20 C25 N4 123.46(17) . . ?
C31 C26 C27 120.9(2) . . ?
C31 C26 N5 117.27(18) . . ?
C27 C26 N5 121.8(2) . . ?
C28 C27 C26 118.6(3) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C31 119.8(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C26 C31 C30 119.6(2) . . ?
C26 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?

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
C13 N2 N3 C14 176.24(15) . . . . ?
C13 N2 N3 Sn1 -5.33(19) . . . . ?
C25 N4 N5 C26 179.74(16) . . . . ?
C25 N4 N5 Sn1 -1.58(19) . . . . ?
Sn1 O1 C1 O2 165.54(15) . . . . ?
Sn1 O1 C1 C2 -14.6(2) . . . . ?
C6 N1 C2 C3 0.2(3) . . . . ?
Sn1 N1 C2 C3 178.47(15) . . . . ?
C6 N1 C2 C1 -178.29(16) . . . . ?
Sn1 N1 C2 C1 0.0(2) . . . . ?
O2 C1 C2 N1 -170.81(17) . . . . ?
O1 C1 C2 N1 9.3(2) . . . . ?
O2 C1 C2 C3 10.9(3) . . . . ?
O1 C1 C2 C3 -169.04(19) . . . . ?
N1 C2 C3 C4 -1.3(3) . . . . ?
C1 C2 C3 C4 177.0(2) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C2 N1 C6 C5 1.3(3) . . . . ?
Sn1 N1 C6 C5 -176.98(14) . . . . ?
C2 N1 C6 C7 -177.52(16) . . . . ?
Sn1 N1 C6 C7 4.2(2) . . . . ?
C4 C5 C6 N1 -1.6(3) . . . . ?
C4 C5 C6 C7 177.06(19) . . . . ?
Sn1 O3 C7 O4 168.67(15) . . . . ?
Sn1 O3 C7 C6 -11.5(2) . . . . ?
N1 C6 C7 O4 -175.56(17) . . . . ?
C5 C6 C7 O4 5.7(3) . . . . ?
N1 C6 C7 O3 4.6(2) . . . . ?
C5 C6 C7 O3 -174.15(19) . . . . ?
C13 C8 C9 C10 -0.4(3) . . . . ?
Sn1 C8 C9 C10 -177.70(15) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C9 C10 C11 C12 1.2(3) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C11 C12 C13 C8 -0.8(3) . . . . ?
C11 C12 C13 N2 175.77(19) . . . . ?
C9 C8 C13 C12 1.1(3) . . . . ?
Sn1 C8 C13 C12 178.60(15) . . . . ?
C9 C8 C13 N2 -175.07(17) . . . . ?
Sn1 C8 C13 N2 2.4(2) . . . . ?
N3 N2 C13 C12 -173.75(17) . . . . ?
N3 N2 C13 C8 2.7(3) . . . . ?
N2 N3 C14 C15 24.2(3) . . . . ?
Sn1 N3 C14 C15 -153.86(18) . . . . ?
N2 N3 C14 C19 -154.36(19) . . . . ?
Sn1 N3 C14 C19 27.6(3) . . . . ?
C19 C14 C15 C16 0.5(4) . . . . ?
N3 C14 C15 C16 -178.0(2) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C16 C17 C18 C19 1.1(4) . . . . ?
C15 C14 C19 C18 -0.2(4) . . . . ?
N3 C14 C19 C18 178.4(2) . . . . ?
C17 C18 C19 C14 -0.5(4) . . . . ?
C25 C20 C21 C22 -1.0(3) . . . . ?
Sn1 C20 C21 C22 173.93(16) . . . . ?
C20 C21 C22 C23 0.9(3) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C23 C24 C25 C20 -0.1(3) . . . . ?
C23 C24 C25 N4 179.7(2) . . . . ?
C21 C20 C25 C24 0.6(3) . . . . ?
Sn1 C20 C25 C24 -174.61(15) . . . . ?
C21 C20 C25 N4 -179.18(18) . . . . ?
Sn1 C20 C25 N4 5.6(2) . . . . ?
N5 N4 C25 C24 177.94(18) . . . . ?
N5 N4 C25 C20 -2.2(3) . . . . ?
N4 N5 C26 C31 -154.56(19) . . . . ?
Sn1 N5 C26 C31 27.1(3) . . . . ?
N4 N5 C26 C27 24.3(3) . . . . ?
Sn1 N5 C26 C27 -154.08(17) . . . . ?
C31 C26 C27 C28 1.2(4) . . . . ?
N5 C26 C27 C28 -177.6(2) . . . . ?
C26 C27 C28 C29 -0.8(5) . . . . ?
C27 C28 C29 C30 0.1(5) . . . . ?
C28 C29 C30 C31 0.1(5) . . . . ?
C27 C26 C31 C30 -1.0(4) . . . . ?
N5 C26 C31 C30 177.9(2) . . . . ?
C29 C30 C31 C26 0.3(4) . . . . ?

_refine_diff_density_max         0.262
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.041

