# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 2421305'
loop_
_audit_author_name
_audit_author_address
'Hari Pada Nayek'
;Indian Institute of Technology (ISM) Dhanbad
India
;
_audit_update_record             
;
2025-02-04 deposited with the CCDC.	2025-04-14 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 H33 N O3 S Sn'
_chemical_formula_weight         618.33

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'
S S 0.1246 0.1234 '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                   9.6332(3)
_cell_length_b                   12.1000(3)
_cell_length_c                   13.2246(4)
_cell_angle_alpha                70.882(2)
_cell_angle_beta                 83.850(2)
_cell_angle_gamma                78.458(2)
_cell_volume                     1425.57(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11843
_cell_measurement_theta_min      2.5620
_cell_measurement_theta_max      28.5550

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.001
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65592
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22186
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_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         1.809
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6183
_reflns_number_gt                5392
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0369P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6183
_refine_ls_number_parameters     333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0845
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_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 0.69786(2) 0.29330(2) 0.26659(2) 0.03479(8) Uani 1 1 d . . . . .
S1 S 0.33680(8) 0.34892(7) 0.27931(7) 0.04657(19) Uani 1 1 d . . . . .
O1 O 0.6147(2) 0.17248(16) 0.40032(14) 0.0447(5) Uani 1 1 d . . . . .
O2 O 0.7390(2) 0.45631(16) 0.16654(14) 0.0406(4) Uani 1 1 d . . . . .
O3 O 0.4600(2) 0.41215(17) 0.27307(16) 0.0445(5) Uani 1 1 d . . . . .
N1 N 0.6916(2) 0.37534(18) 0.39444(16) 0.0338(5) Uani 1 1 d . . . . .
C1 C 0.5794(3) 0.2089(2) 0.4856(2) 0.0378(6) Uani 1 1 d . . . . .
C2 C 0.5014(3) 0.1461(3) 0.5729(2) 0.0477(7) Uani 1 1 d . . . . .
H2 H 0.474477 0.076661 0.572362 0.057 Uiso 1 1 calc R U . . .
C3 C 0.4641(3) 0.1862(3) 0.6596(2) 0.0538(8) Uani 1 1 d . . . . .
H3 H 0.412764 0.142960 0.717547 0.065 Uiso 1 1 calc R U . . .
C4 C 0.5017(3) 0.2896(3) 0.6623(2) 0.0513(8) Uani 1 1 d . . . . .
H4 H 0.476211 0.315454 0.721769 0.062 Uiso 1 1 calc R U . . .
C5 C 0.5769(3) 0.3541(3) 0.5766(2) 0.0435(7) Uani 1 1 d . . . . .
H5 H 0.599811 0.424941 0.577298 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6188(3) 0.3144(2) 0.4891(2) 0.0351(6) Uani 1 1 d . . . . .
C7 C 0.7561(3) 0.4615(2) 0.3880(2) 0.0374(6) Uani 1 1 d . . . . .
H7 H 0.762146 0.477869 0.451162 0.045 Uiso 1 1 calc R U . . .
C8 C 0.8195(3) 0.5343(2) 0.2926(2) 0.0332(6) Uani 1 1 d . . . . .
C9 C 0.8880(3) 0.6230(2) 0.3043(2) 0.0397(6) Uani 1 1 d . . . . .
H9 H 0.896040 0.624939 0.373112 0.048 Uiso 1 1 calc R U . . .
C10 C 0.9423(3) 0.7052(2) 0.2207(2) 0.0401(6) Uani 1 1 d . . . . .
C11 C 0.9304(3) 0.6978(3) 0.1190(2) 0.0481(7) Uani 1 1 d . . . . .
H11 H 0.967264 0.751859 0.059824 0.058 Uiso 1 1 calc R U . . .
C12 C 0.8661(3) 0.6132(3) 0.1032(2) 0.0465(7) Uani 1 1 d . . . . .
H12 H 0.861773 0.611178 0.033898 0.056 Uiso 1 1 calc R U . . .
C13 C 0.8073(3) 0.5304(2) 0.1884(2) 0.0343(6) Uani 1 1 d . . . . .
C14 C 1.0095(4) 0.8056(3) 0.2331(3) 0.0721(8) Uani 1 1 d . . . . .
C15 C 1.0187(7) 0.7944(5) 0.3492(4) 0.149(3) Uani 1 1 d . . . . .
H15A H 0.924864 0.808395 0.380543 0.223 Uiso 1 1 calc R U . . .
H15B H 1.071251 0.851835 0.354283 0.223 Uiso 1 1 calc R U . . .
H15C H 1.065825 0.715947 0.386817 0.223 Uiso 1 1 calc R U . . .
C16 C 0.9203(5) 0.9225(4) 0.1756(6) 0.145(3) Uani 1 1 d . . . . .
H16A H 0.910327 0.926286 0.103052 0.218 Uiso 1 1 calc R U . . .
H16B H 0.965403 0.986403 0.175776 0.218 Uiso 1 1 calc R U . . .
H16C H 0.828370 0.929441 0.211354 0.218 Uiso 1 1 calc R U . . .
C17 C 1.1564(4) 0.8035(3) 0.1806(3) 0.0721(8) Uani 1 1 d . . . . .
H17A H 1.211674 0.725528 0.207871 0.108 Uiso 1 1 calc R U . . .
H17B H 1.200956 0.860198 0.195840 0.108 Uiso 1 1 calc R U . . .
H17C H 1.150240 0.823614 0.104483 0.108 Uiso 1 1 calc R U . . .
C18 C 0.9171(3) 0.2100(2) 0.2818(2) 0.0378(6) Uani 1 1 d . . . . .
C19 C 1.0024(3) 0.2127(3) 0.1898(3) 0.0547(8) Uani 1 1 d . . . . .
H19 H 0.963736 0.253205 0.123414 0.066 Uiso 1 1 calc R U . . .
C20 C 1.1419(4) 0.1575(3) 0.1934(3) 0.0687(10) Uani 1 1 d . . . . .
H20 H 1.196376 0.160254 0.130443 0.082 Uiso 1 1 calc R U . . .
C21 C 1.2003(4) 0.0977(3) 0.2919(4) 0.0698(11) Uani 1 1 d . . . . .
H21 H 1.294325 0.059292 0.295269 0.084 Uiso 1 1 calc R U . . .
C22 C 1.1213(4) 0.0948(3) 0.3833(3) 0.0669(10) Uani 1 1 d . . . . .
H22 H 1.161804 0.055801 0.449243 0.080 Uiso 1 1 calc R U . . .
C23 C 0.9794(4) 0.1502(3) 0.3792(3) 0.0565(8) Uani 1 1 d . . . . .
H23 H 0.925757 0.146870 0.442565 0.068 Uiso 1 1 calc R U . . .
C24 C 0.6104(3) 0.2514(2) 0.1444(2) 0.0344(6) Uani 1 1 d . . . . .
C25 C 0.5814(3) 0.3350(3) 0.0456(2) 0.0492(8) Uani 1 1 d . . . . .
H25 H 0.602616 0.410495 0.031217 0.059 Uiso 1 1 calc R U . . .
C26 C 0.5218(4) 0.3088(3) -0.0320(2) 0.0576(9) Uani 1 1 d . . . . .
H26 H 0.501566 0.366846 -0.097533 0.069 Uiso 1 1 calc R U . . .
C27 C 0.4925(4) 0.1981(3) -0.0132(3) 0.0596(9) Uani 1 1 d . . . . .
H27 H 0.453875 0.180163 -0.066206 0.072 Uiso 1 1 calc R U . . .
C28 C 0.5200(4) 0.1132(3) 0.0841(3) 0.0618(9) Uani 1 1 d . . . . .
H28 H 0.499224 0.037722 0.097401 0.074 Uiso 1 1 calc R U . . .
C29 C 0.5790(3) 0.1397(3) 0.1628(2) 0.0498(8) Uani 1 1 d . . . . .
H29 H 0.597481 0.081718 0.228631 0.060 Uiso 1 1 calc R U . . .
C30 C 0.2273(4) 0.4432(4) 0.1735(3) 0.0749(11) Uani 1 1 d . . . . .
H30A H 0.217590 0.524131 0.172373 0.112 Uiso 1 1 calc R U . . .
H30B H 0.135415 0.420664 0.184505 0.112 Uiso 1 1 calc R U . . .
H30C H 0.269653 0.435812 0.106389 0.112 Uiso 1 1 calc R U . . .
C31 C 0.2245(4) 0.3774(3) 0.3870(3) 0.0702(10) Uani 1 1 d . . . . .
H31A H 0.272457 0.339796 0.452799 0.105 Uiso 1 1 calc R U . . .
H31B H 0.139055 0.346229 0.391456 0.105 Uiso 1 1 calc R U . . .
H31C H 0.201198 0.461531 0.374750 0.105 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O2 2.0711(17) . ?
Sn1 O1 2.0925(18) . ?
Sn1 C24 2.139(2) . ?
Sn1 C18 2.150(3) . ?
Sn1 N1 2.214(2) . ?
Sn1 O3 2.4591(19) . ?
S1 O3 1.5169(19) . ?
S1 C31 1.777(3) . ?
S1 C30 1.779(3) . ?
O1 C1 1.329(3) . ?
O2 C13 1.329(3) . ?
N1 C7 1.292(3) . ?
N1 C6 1.420(3) . ?
C1 C2 1.394(4) . ?
C1 C6 1.418(4) . ?
C2 C3 1.373(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(4) . ?
C5 H5 0.9300 . ?
C7 C8 1.436(4) . ?
C7 H7 0.9300 . ?
C8 C13 1.412(3) . ?
C8 C9 1.423(4) . ?
C9 C10 1.360(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(4) . ?
C10 C14 1.546(4) . ?
C11 C12 1.378(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.394(4) . ?
C12 H12 0.9300 . ?
C14 C16 1.506(6) . ?
C14 C15 1.508(6) . ?
C14 C17 1.508(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.388(4) . ?
C18 C23 1.387(4) . ?
C19 C20 1.374(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.351(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.396(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.382(4) . ?
C24 C25 1.381(4) . ?
C25 C26 1.378(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.361(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.372(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.388(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
O2 Sn1 O1 157.67(8) . . ?
O2 Sn1 C24 94.44(9) . . ?
O1 Sn1 C24 98.41(9) . . ?
O2 Sn1 C18 94.98(9) . . ?
O1 Sn1 C18 97.88(9) . . ?
C24 Sn1 C18 109.31(9) . . ?
O2 Sn1 N1 83.81(7) . . ?
O1 Sn1 N1 76.83(7) . . ?
C24 Sn1 N1 155.03(9) . . ?
C18 Sn1 N1 95.65(9) . . ?
O2 Sn1 O3 81.14(7) . . ?
O1 Sn1 O3 82.46(7) . . ?
C24 Sn1 O3 82.72(8) . . ?
C18 Sn1 O3 167.70(8) . . ?
N1 Sn1 O3 72.38(7) . . ?
O3 S1 C31 104.70(15) . . ?
O3 S1 C30 105.13(16) . . ?
C31 S1 C30 97.31(17) . . ?
C1 O1 Sn1 115.68(16) . . ?
C13 O2 Sn1 128.00(16) . . ?
S1 O3 Sn1 115.77(10) . . ?
C7 N1 C6 123.5(2) . . ?
C7 N1 Sn1 124.62(17) . . ?
C6 N1 Sn1 111.66(16) . . ?
O1 C1 C2 121.2(3) . . ?
O1 C1 C6 120.5(2) . . ?
C2 C1 C6 118.3(2) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 N1 125.6(2) . . ?
C5 C6 C1 120.0(2) . . ?
N1 C6 C1 114.2(2) . . ?
N1 C7 C8 126.3(2) . . ?
N1 C7 H7 116.9 . . ?
C8 C7 H7 116.9 . . ?
C13 C8 C9 118.5(2) . . ?
C13 C8 C7 124.4(2) . . ?
C9 C8 C7 116.9(2) . . ?
C10 C9 C8 123.8(2) . . ?
C10 C9 H9 118.1 . . ?
C8 C9 H9 118.1 . . ?
C9 C10 C11 116.2(2) . . ?
C9 C10 C14 123.7(3) . . ?
C11 C10 C14 120.0(3) . . ?
C12 C11 C10 122.3(3) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C11 C12 C13 121.7(3) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
O2 C13 C12 118.3(2) . . ?
O2 C13 C8 124.2(2) . . ?
C12 C13 C8 117.4(2) . . ?
C16 C14 C15 110.4(4) . . ?
C16 C14 C17 107.6(4) . . ?
C15 C14 C17 108.8(4) . . ?
C16 C14 C10 108.0(3) . . ?
C15 C14 C10 111.7(3) . . ?
C17 C14 C10 110.4(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 117.0(3) . . ?
C19 C18 Sn1 119.1(2) . . ?
C23 C18 Sn1 123.8(2) . . ?
C20 C19 C18 122.3(3) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C19 C20 C21 119.1(4) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 120.9(3) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C29 C24 C25 117.9(3) . . ?
C29 C24 Sn1 120.7(2) . . ?
C25 C24 Sn1 121.4(2) . . ?
C26 C25 C24 121.3(3) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 119.8(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 120.7(3) . . ?
C24 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
S1 C30 H30A 109.5 . . ?
S1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
S1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
S1 C31 H31A 109.5 . . ?
S1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
S1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C31 S1 O3 Sn1 130.39(15) . . . . ?
C30 S1 O3 Sn1 -127.66(15) . . . . ?
Sn1 O1 C1 C2 169.0(2) . . . . ?
Sn1 O1 C1 C6 -9.9(3) . . . . ?
O1 C1 C2 C3 -179.0(3) . . . . ?
C6 C1 C2 C3 0.0(4) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 C6 -1.9(4) . . . . ?
C4 C5 C6 N1 177.3(3) . . . . ?
C4 C5 C6 C1 2.4(4) . . . . ?
C7 N1 C6 C5 16.5(4) . . . . ?
Sn1 N1 C6 C5 -169.0(2) . . . . ?
C7 N1 C6 C1 -168.3(2) . . . . ?
Sn1 N1 C6 C1 6.2(3) . . . . ?
O1 C1 C6 C5 177.5(2) . . . . ?
C2 C1 C6 C5 -1.5(4) . . . . ?
O1 C1 C6 N1 2.1(4) . . . . ?
C2 C1 C6 N1 -176.9(2) . . . . ?
C6 N1 C7 C8 -173.4(2) . . . . ?
Sn1 N1 C7 C8 12.8(4) . . . . ?
N1 C7 C8 C13 7.1(4) . . . . ?
N1 C7 C8 C9 -178.8(3) . . . . ?
C13 C8 C9 C10 0.2(4) . . . . ?
C7 C8 C9 C10 -174.3(3) . . . . ?
C8 C9 C10 C11 -1.2(4) . . . . ?
C8 C9 C10 C14 176.6(3) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C14 C10 C11 C12 -177.2(3) . . . . ?
C10 C11 C12 C13 0.8(5) . . . . ?
Sn1 O2 C13 C12 158.2(2) . . . . ?
Sn1 O2 C13 C8 -24.5(4) . . . . ?
C11 C12 C13 O2 175.8(3) . . . . ?
C11 C12 C13 C8 -1.7(4) . . . . ?
C9 C8 C13 O2 -176.1(2) . . . . ?
C7 C8 C13 O2 -2.1(4) . . . . ?
C9 C8 C13 C12 1.2(4) . . . . ?
C7 C8 C13 C12 175.3(3) . . . . ?
C9 C10 C14 C16 -116.5(4) . . . . ?
C11 C10 C14 C16 61.2(5) . . . . ?
C9 C10 C14 C15 5.0(5) . . . . ?
C11 C10 C14 C15 -177.3(4) . . . . ?
C9 C10 C14 C17 126.2(4) . . . . ?
C11 C10 C14 C17 -56.1(5) . . . . ?
C23 C18 C19 C20 1.0(5) . . . . ?
Sn1 C18 C19 C20 -177.5(3) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C19 C20 C21 C22 -0.7(6) . . . . ?
C20 C21 C22 C23 1.3(6) . . . . ?
C19 C18 C23 C22 -0.4(5) . . . . ?
Sn1 C18 C23 C22 178.0(2) . . . . ?
C21 C22 C23 C18 -0.7(5) . . . . ?
C29 C24 C25 C26 0.6(5) . . . . ?
Sn1 C24 C25 C26 -178.3(2) . . . . ?
C24 C25 C26 C27 -1.2(5) . . . . ?
C25 C26 C27 C28 1.2(5) . . . . ?
C26 C27 C28 C29 -0.6(6) . . . . ?
C25 C24 C29 C28 -0.1(5) . . . . ?
Sn1 C24 C29 C28 178.9(2) . . . . ?
C27 C28 C29 C24 0.1(5) . . . . ?

_refine_diff_density_max         1.132
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.071



####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2421309'
loop_
_audit_author_name
_audit_author_address
'Hari Pada Nayek'
;Indian Institute of Technology (ISM) Dhanbad
India
;
_audit_update_record             
;
2025-02-04 deposited with the CCDC.	2025-04-14 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            'C26 H37 N O3 Sn'
_chemical_formula_weight         530.25

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/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.6318(7)
_cell_length_b                   15.8955(8)
_cell_length_c                   13.0355(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.445(4)
_cell_angle_gamma                90
_cell_volume                     2616.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4726
_cell_measurement_theta_min      2.5480
_cell_measurement_theta_max      27.7780

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.001
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60838
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12016
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.021
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5635
_reflns_number_gt                4258
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0566P)²+1.1841P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5635
_refine_ls_number_parameters     284
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001

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
C1 C 0.8964(3) 0.5269(2) 0.3381(3) 0.0489(8) Uani 1 1 d . . . . .
C2 C 0.9370(3) 0.4712(3) 0.2668(3) 0.0594(10) Uani 1 1 d . . . . .
H2 H 0.956798 0.490687 0.202814 0.071 Uiso 1 1 calc R U . . .
C3 C 0.9479(3) 0.3875(3) 0.2906(3) 0.0657(11) Uani 1 1 d . . . . .
H3 H 0.975349 0.350735 0.242541 0.079 Uiso 1 1 calc R U . . .
C4 C 0.9184(4) 0.3571(3) 0.3852(4) 0.0661(11) Uani 1 1 d . . . . .
H4 H 0.926126 0.300291 0.400597 0.079 Uiso 1 1 calc R U . . .
C5 C 0.8774(3) 0.4115(2) 0.4569(3) 0.0572(10) Uani 1 1 d . . . . .
H5 H 0.856973 0.391087 0.520235 0.069 Uiso 1 1 calc R U . . .
C6 C 0.8667(3) 0.4963(2) 0.4345(3) 0.0458(8) Uani 1 1 d . . . . .
C7 C 0.8178(3) 0.5450(2) 0.5985(2) 0.0472(8) Uani 1 1 d . . . . .
H7 H 0.844390 0.494014 0.622980 0.057 Uiso 1 1 calc R U . . .
C8 C 0.7742(3) 0.6005(2) 0.6729(2) 0.0444(8) Uani 1 1 d . . . . .
C9 C 0.7861(3) 0.5752(2) 0.7771(3) 0.0511(9) Uani 1 1 d . . . . .
H9 H 0.818580 0.523968 0.791967 0.061 Uiso 1 1 calc R U . . .
C10 C 0.7516(3) 0.6235(3) 0.8564(3) 0.0531(9) Uani 1 1 d . . . . .
C11 C 0.7006(3) 0.6997(3) 0.8292(3) 0.0538(9) Uani 1 1 d . . . . .
H11 H 0.675677 0.733501 0.881569 0.065 Uiso 1 1 calc R U . . .
C12 C 0.6856(3) 0.7266(2) 0.7300(3) 0.0471(8) Uani 1 1 d . . . . .
C13 C 0.7238(3) 0.6771(2) 0.6492(3) 0.0463(8) Uani 1 1 d . . . . .
C14 C 0.6314(3) 0.8077(2) 0.7017(3) 0.0599(10) Uani 1 1 d . . . . .
H14A H 0.678148 0.840690 0.659673 0.072 Uiso 1 1 calc R U . . .
H14B H 0.568234 0.795123 0.660738 0.072 Uiso 1 1 calc R U . . .
C15 C 0.7655(4) 0.5976(3) 0.9699(3) 0.0699(12) Uani 1 1 d . . . . .
C16 C 0.8161(6) 0.5131(4) 0.9822(4) 0.127(3) Uani 1 1 d . . . . .
H16A H 0.775150 0.471999 0.944686 0.191 Uiso 1 1 calc R U . . .
H16B H 0.886550 0.514906 0.956329 0.191 Uiso 1 1 calc R U . . .
H16C H 0.819151 0.498169 1.053593 0.191 Uiso 1 1 calc R U . . .
C17 C 0.6554(6) 0.5885(5) 1.0168(5) 0.140(3) Uani 1 1 d . . . . .
H17A H 0.615813 0.546026 0.980275 0.210 Uiso 1 1 calc R U . . .
H17B H 0.663340 0.572733 1.087657 0.210 Uiso 1 1 calc R U . . .
H17C H 0.618432 0.641207 1.011735 0.210 Uiso 1 1 calc R U . . .
C18 C 0.8260(8) 0.6632(5) 1.0265(5) 0.177(5) Uani 1 1 d . . . . .
H18A H 0.791591 0.716647 1.017156 0.266 Uiso 1 1 calc R U . . .
H18B H 0.829091 0.649451 1.098256 0.266 Uiso 1 1 calc R U . . .
H18C H 0.896490 0.666188 1.000992 0.266 Uiso 1 1 calc R U . . .
C19 C 0.6443(4) 0.6556(4) 0.3291(4) 0.0972(18) Uani 1 1 d . . . . .
H19A H 0.638189 0.702262 0.281404 0.117 Uiso 1 1 calc R U . . .
H19B H 0.654386 0.605220 0.288500 0.117 Uiso 1 1 calc R U . . .
C20 C 0.5476(5) 0.6477(6) 0.3766(6) 0.154(3) Uani 1 1 d . . . . .
H20A H 0.536966 0.698389 0.416495 0.185 Uiso 1 1 calc R U . . .
H20B H 0.553862 0.601455 0.424905 0.185 Uiso 1 1 calc R U . . .
C21 C 0.4488(9) 0.6334(10) 0.3125(14) 0.230(7) Uani 1 1 d . . . . .
H21A H 0.426908 0.687787 0.285639 0.276 Uiso 1 1 calc R U . A 1
H21B H 0.468767 0.599630 0.254115 0.276 Uiso 1 1 calc R U . A 1
C22A C 0.3759(19) 0.6029(13) 0.346(3) 0.200(16) Uani 0.49(3) 1 d . . P B 1
H22A H 0.321174 0.599137 0.293420 0.300 Uiso 0.49(3) 1 calc R U P B 1
H22B H 0.393580 0.547510 0.369889 0.300 Uiso 0.49(3) 1 calc R U P B 1
H22C H 0.351424 0.636293 0.401637 0.300 Uiso 0.49(3) 1 calc R U P B 1
C22B C 0.4260(15) 0.611(2) 0.231(2) 0.251(16) Uani 0.51(3) 1 d . . P B 2
H22D H 0.350301 0.611669 0.222262 0.376 Uiso 0.51(3) 1 calc R U P B 2
H22E H 0.456751 0.648077 0.181759 0.376 Uiso 0.51(3) 1 calc R U P B 2
H22F H 0.451832 0.554995 0.221097 0.376 Uiso 0.51(3) 1 calc R U P B 2
C23 C 0.8787(7) 0.7836(5) 0.4279(7) 0.172(3) Uani 1 1 d . . . . .
H23A H 0.850600 0.817553 0.482720 0.206 Uiso 1 1 calc R U . . .
H23B H 0.948759 0.765666 0.450827 0.206 Uiso 1 1 calc R U . . .
C24 C 0.8926(8) 0.8356(5) 0.3486(8) 0.172(3) Uani 1 1 d D . . . .
H24A H 0.862666 0.888368 0.371405 0.206 Uiso 1 1 calc R U . . .
H24B H 0.968537 0.844566 0.348804 0.206 Uiso 1 1 calc R U . . .
C25 C 0.8671(10) 0.8328(8) 0.2549(7) 0.204(6) Uani 1 1 d D . . . .
H25A H 0.790490 0.836645 0.252348 0.245 Uiso 1 1 calc R U . . .
H25B H 0.883944 0.776013 0.233385 0.245 Uiso 1 1 calc R U . . .
C26 C 0.9041(7) 0.8893(5) 0.1686(10) 0.201(5) Uani 1 1 d . . . . .
H26A H 0.871059 0.871933 0.104999 0.302 Uiso 1 1 calc R U . . .
H26B H 0.885058 0.946522 0.182842 0.302 Uiso 1 1 calc R U . . .
H26C H 0.979661 0.885144 0.163646 0.302 Uiso 1 1 calc R U . . .
N1 N 0.8241(2) 0.55820(18) 0.4999(2) 0.0447(7) Uani 1 1 d . . . . .
O1 O 0.8873(2) 0.60935(17) 0.31777(19) 0.0611(7) Uani 1 1 d . . . . .
O2 O 0.7082(2) 0.70427(19) 0.5541(2) 0.0630(7) Uani 1 1 d . . . . .
O3 O 0.6023(2) 0.85673(18) 0.7878(2) 0.0677(8) Uani 1 1 d . . . . .
H3A H 0.561784 0.829650 0.823203 0.102 Uiso 1 1 calc R U . . .
Sn1 Sn 0.78459(2) 0.67436(2) 0.41861(2) 0.05234(12) 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
C1 O1 1.341(4) . ?
C1 C2 1.391(5) . ?
C1 C6 1.407(5) . ?
C2 C3 1.372(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(5) . ?
C5 H5 0.9300 . ?
C6 N1 1.417(4) . ?
C7 N1 1.307(4) . ?
C7 C8 1.432(5) . ?
C7 H7 0.9300 . ?
C8 C13 1.405(5) . ?
C8 C9 1.421(5) . ?
C9 C10 1.367(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.413(6) . ?
C10 C15 1.542(5) . ?
C11 C12 1.370(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.409(5) . ?
C12 C14 1.501(5) . ?
C13 O2 1.323(4) . ?
C14 O3 1.422(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C18 1.479(8) . ?
C15 C16 1.495(7) . ?
C15 C17 1.540(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.389(8) . ?
C19 Sn1 2.118(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.502(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22B 1.15(2) . ?
C21 C22A 1.14(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23 C24 1.338(11) . ?
C23 Sn1 2.107(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.255(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.522(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
N1 Sn1 2.180(3) . ?
O1 Sn1 2.137(2) . ?
O2 Sn1 2.089(3) . ?
O3 H3A 0.8200 . ?

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
O1 C1 C2 121.4(3) . . ?
O1 C1 C6 119.4(3) . . ?
C2 C1 C6 119.2(4) . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 N1 125.8(3) . . ?
C1 C6 N1 114.3(3) . . ?
N1 C7 C8 126.9(3) . . ?
N1 C7 H7 116.5 . . ?
C8 C7 H7 116.5 . . ?
C13 C8 C9 119.5(3) . . ?
C13 C8 C7 124.4(3) . . ?
C9 C8 C7 116.1(3) . . ?
C10 C9 C8 122.4(3) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C11 116.4(3) . . ?
C9 C10 C15 123.0(4) . . ?
C11 C10 C15 120.6(3) . . ?
C12 C11 C10 123.7(3) . . ?
C12 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
C11 C12 C13 119.3(3) . . ?
C11 C12 C14 123.4(3) . . ?
C13 C12 C14 117.3(3) . . ?
O2 C13 C8 123.0(3) . . ?
O2 C13 C12 118.2(3) . . ?
C8 C13 C12 118.8(3) . . ?
O3 C14 C12 113.7(3) . . ?
O3 C14 H14A 108.8 . . ?
C12 C14 H14A 108.8 . . ?
O3 C14 H14B 108.8 . . ?
C12 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C18 C15 C16 111.4(5) . . ?
C18 C15 C10 109.6(4) . . ?
C16 C15 C10 112.4(4) . . ?
C18 C15 C17 109.1(6) . . ?
C16 C15 C17 105.1(5) . . ?
C10 C15 C17 108.9(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Sn1 120.0(4) . . ?
C20 C19 H19A 107.3 . . ?
Sn1 C19 H19A 107.3 . . ?
C20 C19 H19B 107.3 . . ?
Sn1 C19 H19B 107.3 . . ?
H19A C19 H19B 106.9 . . ?
C19 C20 C21 119.6(9) . . ?
C19 C20 H20A 107.4 . . ?
C21 C20 H20A 107.4 . . ?
C19 C20 H20B 107.4 . . ?
C21 C20 H20B 107.4 . . ?
H20A C20 H20B 107.0 . . ?
C22B C21 C20 138.3(19) . . ?
C22A C21 C20 122(2) . . ?
C22A C21 H21A 106.9 . . ?
C20 C21 H21A 106.9 . . ?
C22A C21 H21B 106.9 . . ?
C20 C21 H21B 106.9 . . ?
H21A C21 H21B 106.7 . . ?
C21 C22A H22A 109.5 . . ?
C21 C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21 C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21 C22B H22D 109.5 . . ?
C21 C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21 C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C24 C23 Sn1 123.3(8) . . ?
C24 C23 H23A 106.5 . . ?
Sn1 C23 H23A 106.5 . . ?
C24 C23 H23B 106.5 . . ?
Sn1 C23 H23B 106.5 . . ?
H23A C23 H23B 106.5 . . ?
C25 C24 C23 134.0(11) . . ?
C25 C24 H24A 103.7 . . ?
C23 C24 H24A 103.7 . . ?
C25 C24 H24B 103.7 . . ?
C23 C24 H24B 103.7 . . ?
H24A C24 H24B 105.3 . . ?
C24 C25 C26 128.4(12) . . ?
C24 C25 H25A 105.2 . . ?
C26 C25 H25A 105.2 . . ?
C24 C25 H25B 105.2 . . ?
C26 C25 H25B 105.2 . . ?
H25A C25 H25B 105.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 N1 C6 120.9(3) . . ?
C7 N1 Sn1 126.5(2) . . ?
C6 N1 Sn1 112.4(2) . . ?
C1 O1 Sn1 113.7(2) . . ?
C13 O2 Sn1 131.1(2) . . ?
C14 O3 H3A 109.5 . . ?
O2 Sn1 C23 92.1(3) . . ?
O2 Sn1 C19 95.72(17) . . ?
C23 Sn1 C19 127.6(3) . . ?
O2 Sn1 O1 158.60(10) . . ?
C23 Sn1 O1 94.8(3) . . ?
C19 Sn1 O1 96.07(17) . . ?
O2 Sn1 N1 83.52(10) . . ?
C23 Sn1 N1 123.3(3) . . ?
C19 Sn1 N1 109.06(19) . . ?
O1 Sn1 N1 75.77(10) . . ?

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
O1 C1 C2 C3 178.3(4) . . . . ?
C6 C1 C2 C3 0.0(6) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C4 C5 C6 C1 0.8(6) . . . . ?
C4 C5 C6 N1 178.6(4) . . . . ?
O1 C1 C6 C5 -178.9(3) . . . . ?
C2 C1 C6 C5 -0.5(5) . . . . ?
O1 C1 C6 N1 3.0(5) . . . . ?
C2 C1 C6 N1 -178.6(3) . . . . ?
N1 C7 C8 C13 4.8(6) . . . . ?
N1 C7 C8 C9 -173.9(3) . . . . ?
C13 C8 C9 C10 -1.0(6) . . . . ?
C7 C8 C9 C10 177.7(4) . . . . ?
C8 C9 C10 C11 1.5(6) . . . . ?
C8 C9 C10 C15 -179.0(4) . . . . ?
C9 C10 C11 C12 -0.6(6) . . . . ?
C15 C10 C11 C12 179.9(4) . . . . ?
C10 C11 C12 C13 -0.8(6) . . . . ?
C10 C11 C12 C14 -180.0(4) . . . . ?
C9 C8 C13 O2 -178.8(4) . . . . ?
C7 C8 C13 O2 2.5(6) . . . . ?
C9 C8 C13 C12 -0.4(5) . . . . ?
C7 C8 C13 C12 -179.1(3) . . . . ?
C11 C12 C13 O2 179.8(4) . . . . ?
C14 C12 C13 O2 -1.0(5) . . . . ?
C11 C12 C13 C8 1.3(5) . . . . ?
C14 C12 C13 C8 -179.5(3) . . . . ?
C11 C12 C14 O3 3.6(6) . . . . ?
C13 C12 C14 O3 -175.6(3) . . . . ?
C9 C10 C15 C18 122.1(6) . . . . ?
C11 C10 C15 C18 -58.5(7) . . . . ?
C9 C10 C15 C16 -2.5(7) . . . . ?
C11 C10 C15 C16 177.0(5) . . . . ?
C9 C10 C15 C17 -118.6(5) . . . . ?
C11 C10 C15 C17 60.9(6) . . . . ?
Sn1 C19 C20 C21 -179.3(9) . . . . ?
C19 C20 C21 C22B 18(4) . . . . ?
C19 C20 C21 C22A 156.6(19) . . . . ?
Sn1 C23 C24 C25 -7(2) . . . . ?
C23 C24 C25 C26 -168.3(12) . . . . ?
C8 C7 N1 C6 -178.2(3) . . . . ?
C8 C7 N1 Sn1 6.5(5) . . . . ?
C5 C6 N1 C7 19.3(5) . . . . ?
C1 C6 N1 C7 -162.8(3) . . . . ?
C5 C6 N1 Sn1 -164.8(3) . . . . ?
C1 C6 N1 Sn1 13.1(4) . . . . ?
C2 C1 O1 Sn1 163.5(3) . . . . ?
C6 C1 O1 Sn1 -18.1(4) . . . . ?
C8 C13 O2 Sn1 -22.1(6) . . . . ?
C12 C13 O2 Sn1 159.5(3) . . . . ?

_refine_diff_density_max         0.805
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_2l
_database_code_depnum_ccdc_archive 'CCDC 2421310'
loop_
_audit_author_name
_audit_author_address
'Hari Pada Nayek'
;Indian Institute of Technology (ISM) Dhanbad
India
;
_audit_update_record             
;
2025-02-04 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;
_audit_creation_date             2024-11-12
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2016.08.26 svn.r3337 for Rigaku Oxford Diffraction, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        C336
_chemical_formula_moiety         'C14 H10 I N3 O'
_chemical_formula_sum            'C14 H10 I N3 O'
_chemical_formula_weight         363.15
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.1544(3)
_cell_length_b                   10.7973(9)
_cell_length_c                   30.5567(16)
_cell_angle_alpha                90
_cell_angle_beta                 92.301(5)
_cell_angle_gamma                90
_cell_volume                     1369.56(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2808
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8030
_cell_measurement_theta_min      2.6640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.333
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            6038
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.995
_diffrn_reflns_theta_min         2.001
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0303
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  82.00   1.00   12.37    --   14.45  38.00 -60.00   62
  2  ω     -2.00  65.00   1.00   12.37    --   14.45  57.00-150.00   67
  3  ω    -29.00   1.00   1.00   12.37    --  -16.48 -77.00 -60.00   30
  4  ω    -38.00   8.00   1.00   12.37    --  -16.48 -77.00  30.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0407131000
_diffrn_orient_matrix_UB_12      0.0607906000
_diffrn_orient_matrix_UB_13      0.0070154000
_diffrn_orient_matrix_UB_21      -0.1648449000
_diffrn_orient_matrix_UB_22      0.0123677000
_diffrn_orient_matrix_UB_23      0.0034198000
_diffrn_orient_matrix_UB_31      0.0201291000
_diffrn_orient_matrix_UB_32      -0.0214441000
_diffrn_orient_matrix_UB_33      0.0218860000
_diffrn_oxdiff_digest_frames     
;
019152dc0fa592f770181c5a2d4c7b5f7e00027b09e
;
_diffrn_oxdiff_digest_hkl        
;
01def98f4bc253b7e0c637f83e5495ef573b40
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2015
_reflns_number_total             2937
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.045
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0063(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2937
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+0.2934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1107
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C8(H8), C4(H4), C7(H7), C12(H12), C5(H5), C14(H14)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I -0.24354(9) 0.28985(4) 0.47273(2) 0.0609(2) Uani 1 1 d . . . . .
O1 O 0.7458(10) 0.5060(4) 0.85717(11) 0.0535(11) Uani 1 1 d . . . . .
N2 N 0.2693(11) 0.3409(4) 0.66532(13) 0.0415(11) Uani 1 1 d . . . . .
N3 N -0.0434(11) 0.4144(4) 0.60473(15) 0.0486(12) Uani 1 1 d . . . . .
C3 C 0.4639(12) 0.4617(4) 0.72653(15) 0.0362(12) Uani 1 1 d . . . . .
N1 N 0.3986(13) 0.6486(5) 0.63484(16) 0.0610(15) Uani 1 1 d . . . . .
C1 C 0.3612(12) 0.4466(5) 0.68010(16) 0.0358(12) Uani 1 1 d . . . . .
C10 C 0.1497(12) 0.3273(5) 0.62185(16) 0.0390(13) Uani 1 1 d . . . . .
C11 C 0.2309(14) 0.2205(5) 0.59962(17) 0.0451(14) Uani 1 1 d . . . . .
H11 H 0.3567 0.1595 0.6133 0.054 Uiso 1 1 calc R . . . .
C8 C 0.3897(13) 0.3705(5) 0.75689(16) 0.0419(13) Uani 1 1 d . . . . .
H8 H 0.2768 0.3005 0.7474 0.050 Uiso 1 1 calc R . . . .
C13 C -0.0720(13) 0.2992(5) 0.53785(16) 0.0418(13) Uani 1 1 d . . . . .
C4 C 0.6297(13) 0.5667(5) 0.74190(16) 0.0424(13) Uani 1 1 d . . . . .
H4 H 0.6788 0.6294 0.7224 0.051 Uiso 1 1 calc R . . . .
C6 C 0.6486(13) 0.4866(5) 0.81477(16) 0.0417(13) Uani 1 1 d . . . . .
C7 C 0.4796(13) 0.3816(5) 0.80044(16) 0.0439(13) Uani 1 1 d . . . . .
H7 H 0.4283 0.3198 0.8202 0.053 Uiso 1 1 calc R . . . .
C12 C 0.1205(13) 0.2069(5) 0.55661(17) 0.0457(14) Uani 1 1 d . . . . .
H12 H 0.1741 0.1372 0.5406 0.055 Uiso 1 1 calc R . . . .
C5 C 0.7212(13) 0.5789(5) 0.78540(18) 0.0478(15) Uani 1 1 d . . . . .
H5 H 0.8320 0.6492 0.7951 0.057 Uiso 1 1 calc R . . . .
C14 C -0.1510(13) 0.3979(6) 0.56319(18) 0.0499(15) Uani 1 1 d . . . . .
H14 H -0.2884 0.4575 0.5508 0.060 Uiso 1 1 calc R . . . .
C2 C 0.3718(13) 0.5583(5) 0.65312(17) 0.0423(13) Uani 1 1 d . . . . .
C9 C 0.6501(15) 0.4213(5) 0.88944(17) 0.0529(16) Uani 1 1 d . . . . .
H9A H 0.7417 0.3415 0.8839 0.079 Uiso 1 1 calc GR . . . .
H9B H 0.4194 0.4150 0.8885 0.079 Uiso 1 1 calc GR . . . .
H9C H 0.7240 0.4500 0.9178 0.079 Uiso 1 1 calc GR . . . .


_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
I1 C13 2.089(5) . ?
O1 C6 1.358(6) . ?
O1 C9 1.413(6) . ?
N2 C1 1.280(6) . ?
N2 C10 1.407(6) . ?
N3 C10 1.330(6) . ?
N3 C14 1.341(6) . ?
C3 C1 1.474(6) . ?
C3 C8 1.396(7) . ?
C3 C4 1.398(7) . ?
N1 C2 1.131(7) . ?
C1 C2 1.463(7) . ?
C10 C11 1.387(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.373(7) . ?
C13 C12 1.388(7) . ?
C13 C14 1.364(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(7) . ?
C6 C7 1.395(7) . ?
C6 C5 1.383(7) . ?
C7 H7 0.9300 . ?
C12 H12 0.9300 . ?
C5 H5 0.9300 . ?
C14 H14 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 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
C6 O1 C9 119.0(4) . . ?
C1 N2 C10 121.0(4) . . ?
C10 N3 C14 116.8(5) . . ?
C8 C3 C1 119.9(4) . . ?
C8 C3 C4 117.9(4) . . ?
C4 C3 C1 122.2(5) . . ?
N2 C1 C3 120.6(5) . . ?
N2 C1 C2 123.5(4) . . ?
C2 C1 C3 115.9(4) . . ?
N3 C10 N2 118.8(5) . . ?
N3 C10 C11 123.4(5) . . ?
C11 C10 N2 117.8(5) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.5(5) . . ?
C12 C11 H11 120.8 . . ?
C3 C8 H8 119.2 . . ?
C7 C8 C3 121.6(5) . . ?
C7 C8 H8 119.2 . . ?
C12 C13 I1 121.8(4) . . ?
C14 C13 I1 119.8(4) . . ?
C14 C13 C12 118.3(5) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(5) . . ?
C5 C4 H4 119.5 . . ?
O1 C6 C7 123.5(5) . . ?
O1 C6 C5 116.4(5) . . ?
C5 C6 C7 120.2(5) . . ?
C8 C7 C6 119.3(5) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C11 C12 C13 118.7(5) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
N3 C14 C13 124.2(5) . . ?
N3 C14 H14 117.9 . . ?
C13 C14 H14 117.9 . . ?
N1 C2 C1 174.1(6) . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
I1 C13 C12 C11 178.7(4) . . . . ?
I1 C13 C14 N3 -177.5(5) . . . . ?
O1 C6 C7 C8 179.6(5) . . . . ?
O1 C6 C5 C4 -179.6(5) . . . . ?
N2 C10 C11 C12 -178.8(5) . . . . ?
N3 C10 C11 C12 3.8(8) . . . . ?
C3 C8 C7 C6 0.1(8) . . . . ?
C3 C4 C5 C6 -0.2(9) . . . . ?
C1 N2 C10 N3 -40.2(8) . . . . ?
C1 N2 C10 C11 142.2(5) . . . . ?
C1 C3 C8 C7 -179.6(5) . . . . ?
C1 C3 C4 C5 179.6(5) . . . . ?
C10 N2 C1 C3 175.5(5) . . . . ?
C10 N2 C1 C2 -4.4(8) . . . . ?
C10 N3 C14 C13 -0.7(9) . . . . ?
C10 C11 C12 C13 -1.3(8) . . . . ?
C8 C3 C1 N2 -15.5(8) . . . . ?
C8 C3 C1 C2 164.4(5) . . . . ?
C8 C3 C4 C5 1.0(8) . . . . ?
C4 C3 C1 N2 165.9(5) . . . . ?
C4 C3 C1 C2 -14.2(7) . . . . ?
C4 C3 C8 C7 -0.9(8) . . . . ?
C7 C6 C5 C4 -0.7(8) . . . . ?
C12 C13 C14 N3 3.0(9) . . . . ?
C5 C6 C7 C8 0.7(8) . . . . ?
C14 N3 C10 N2 179.8(5) . . . . ?
C14 N3 C10 C11 -2.7(8) . . . . ?
C14 C13 C12 C11 -1.8(8) . . . . ?
C9 O1 C6 C7 -5.4(8) . . . . ?
C9 O1 C6 C5 173.5(5) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.600
_oxdiff_exptl_absorpt_empirical_full_min 0.627
####################################################################### 
# 
# 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 2421308'
loop_
_audit_author_name
_audit_author_address
'Hari Pada Nayek'
;Indian Institute of Technology (ISM) Dhanbad
India
;
_audit_update_record             
;
2025-02-04 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;
_audit_creation_date             2024-11-10
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2016.08.26 svn.r3337 for Rigaku Oxford Diffraction, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        MK-175
_chemical_formula_moiety         'C26 H37 N O3 Sn'
_chemical_formula_sum            'C26 H37 N O3 Sn'
_chemical_formula_weight         530.25
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H56 N12 O8 Sn2 '
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.2054(3)
_cell_length_b                   10.2236(3)
_cell_length_c                   14.3336(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.287(3)
_cell_angle_gamma                90
_cell_volume                     1294.82(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8339
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0810
_cell_measurement_theta_min      2.9460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11479
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.305
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0303
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00   3.00   1.00   25.00    --   13.76 -19.00-180.00   56
  2  ω    -15.00  29.00   1.00   25.00    --   13.76 -57.00-120.00   44
  3  ω    -12.00  77.00   1.00   25.00    --   13.76  19.00  30.00   89
  4  ω     39.00  76.00   1.00   25.00    --   13.76 178.00-150.00   37
  5  ω    -42.00   9.00   1.00   25.00    --  -15.95 -77.00 -30.00   51
  6  ω    -36.00   9.00   1.00   25.00    --  -15.95 -77.00-150.00   45
  7  ω     16.00  53.00   1.00   25.00    --  -15.95  19.00 -60.00   37
  8  ω    -86.00 -60.00   1.00   25.00    --  -15.95 178.00  90.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0393177000
_diffrn_orient_matrix_UB_12      -0.0083549000
_diffrn_orient_matrix_UB_13      -0.0356346000
_diffrn_orient_matrix_UB_21      0.0055672000
_diffrn_orient_matrix_UB_22      -0.0681319000
_diffrn_orient_matrix_UB_23      0.0097177000
_diffrn_orient_matrix_UB_31      -0.0697754000
_diffrn_orient_matrix_UB_32      -0.0101388000
_diffrn_orient_matrix_UB_33      -0.0359556000
_diffrn_oxdiff_digest_frames     
;
011097756dccd7f0e9ded0d44e3b934e4000027d208
;
_diffrn_oxdiff_digest_hkl        
;
011c782bf3ba7eb7801c825085a7a5528569c5
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                5299
_reflns_number_total             5556
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         5556
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+0.2773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0812
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.92(4) 0.08(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C23) = Uanis(C25)
4.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C7(H7), C9(H9), C11(H11)
4.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C)
4.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 -0.11886(2) -0.70231(4) -0.31099(2) 0.02809(10) Uani 1 1 d . . . . .
O1 O -0.1141(7) -0.9028(5) -0.2652(4) 0.0447(13) Uani 1 1 d . . . . .
O2 O -0.1142(5) -0.4974(5) -0.2858(5) 0.0402(12) Uani 1 1 d . . . . .
O3 O -0.1943(7) -0.1172(5) -0.3919(4) 0.0655(15) Uani 1 1 d . . . . .
H3 H -0.1555 -0.0653 -0.3484 0.098 Uiso 1 1 calc GR . . . .
N1 N -0.1867(4) -0.6973(7) -0.1757(2) 0.0333(7) Uani 1 1 d . . . . .
C1 C -0.1133(6) -0.9178(5) -0.1698(4) 0.0362(11) Uani 1 1 d . . . . .
C2 C -0.0748(7) -1.0357(6) -0.1198(5) 0.0453(13) Uani 1 1 d . . . . .
H2 H -0.0458 -1.1069 -0.1508 0.054 Uiso 1 1 calc R . . . .
C3 C -0.0794(8) -1.0471(6) -0.0246(5) 0.0514(15) Uani 1 1 d . . . . .
H3A H -0.0562 -1.1268 0.0073 0.062 Uiso 1 1 calc R . . . .
C4 C -0.1180(8) -0.9413(6) 0.0239(5) 0.0555(16) Uani 1 1 d . . . . .
H4 H -0.1194 -0.9498 0.0883 0.067 Uiso 1 1 calc R . . . .
C5 C -0.1545(7) -0.8236(6) -0.0236(4) 0.0469(13) Uani 1 1 d . . . . .
H5 H -0.1795 -0.7518 0.0087 0.056 Uiso 1 1 calc R . . . .
C6 C -0.1538(6) -0.8128(5) -0.1203(4) 0.0354(11) Uani 1 1 d . . . . .
C7 C -0.2641(7) -0.6013(6) -0.1516(4) 0.0428(13) Uani 1 1 d . . . . .
H7 H -0.3047 -0.6178 -0.1003 0.051 Uiso 1 1 calc R . . . .
C8 C -0.2930(6) -0.4754(5) -0.1947(4) 0.0366(11) Uani 1 1 d . . . . .
C9 C -0.3947(6) -0.3933(6) -0.1644(5) 0.0430(12) Uani 1 1 d . . . . .
H9 H -0.4444 -0.4259 -0.1211 0.052 Uiso 1 1 calc R . . . .
C10 C -0.4226(6) -0.2665(5) -0.1969(4) 0.0388(11) Uani 1 1 d . . . . .
C11 C -0.3445(5) -0.2171(9) -0.2622(3) 0.0397(14) Uani 1 1 d . . . . .
H11 H -0.3616 -0.1318 -0.2853 0.048 Uiso 1 1 calc R . . . .
C12 C -0.2422(6) -0.2965(5) -0.2917(4) 0.0346(10) Uani 1 1 d . . . . .
C13 C -0.2151(6) -0.4271(5) -0.2604(4) 0.0312(10) Uani 1 1 d . . . . .
C14 C -0.1536(9) -0.2445(6) -0.3597(6) 0.0510(16) Uani 1 1 d . . . . .
H14A H -0.0463 -0.2464 -0.3260 0.061 Uiso 1 1 calc R . . . .
H14B H -0.1705 -0.3019 -0.4156 0.061 Uiso 1 1 calc R . . . .
C15 C -0.5339(6) -0.1824(9) -0.1618(4) 0.0501(18) Uani 1 1 d . . . . .
C16 C -0.5261(11) -0.0367(7) -0.1922(7) 0.080(3) Uani 1 1 d . . . . .
H16A H -0.4244 -0.0052 -0.1672 0.121 Uiso 1 1 calc GR . . . .
H16B H -0.5928 0.0150 -0.1664 0.121 Uiso 1 1 calc GR . . . .
H16C H -0.5564 -0.0303 -0.2619 0.121 Uiso 1 1 calc GR . . . .
C17 C -0.6949(7) -0.2246(15) -0.2063(6) 0.090(4) Uani 1 1 d . . . . .
H17A H -0.7166 -0.2242 -0.2759 0.135 Uiso 1 1 calc GR . . . .
H17B H -0.7619 -0.1652 -0.1870 0.135 Uiso 1 1 calc GR . . . .
H17C H -0.7089 -0.3112 -0.1846 0.135 Uiso 1 1 calc GR . . . .
C18 C -0.4937(8) -0.1816(12) -0.0508(5) 0.068(3) Uani 1 1 d . . . . .
H18A H -0.4987 -0.2691 -0.0276 0.102 Uiso 1 1 calc GR . . . .
H18B H -0.5640 -0.1270 -0.0304 0.102 Uiso 1 1 calc GR . . . .
H18C H -0.3930 -0.1480 -0.0247 0.102 Uiso 1 1 calc GR . . . .
C19 C 0.1164(5) -0.7022(11) -0.3116(3) 0.0422(9) Uani 1 1 d . . . . .
C20 C 0.2142(7) -0.7122(17) -0.2064(5) 0.079(2) Uani 1 1 d . . . . .
H20A H 0.1842 -0.6460 -0.1681 0.119 Uiso 1 1 calc GR . . . .
H20B H 0.3186 -0.6998 -0.2041 0.119 Uiso 1 1 calc GR . . . .
H20C H 0.2014 -0.7969 -0.1811 0.119 Uiso 1 1 calc GR . . . .
C21 C 0.1430(11) -0.8293(9) -0.3632(8) 0.062(2) Uani 1 1 d . . . . .
H21A H 0.1380 -0.9033 -0.3229 0.093 Uiso 1 1 calc GR . . . .
H21B H 0.2409 -0.8261 -0.3745 0.093 Uiso 1 1 calc GR . . . .
H21C H 0.0665 -0.8374 -0.4242 0.093 Uiso 1 1 calc GR . . . .
C22 C 0.1500(13) -0.5836(11) -0.3650(11) 0.089(4) Uani 1 1 d . . . . .
H22A H 0.0926 -0.5883 -0.4321 0.133 Uiso 1 1 calc GR . . . .
H22B H 0.2560 -0.5813 -0.3604 0.133 Uiso 1 1 calc GR . . . .
H22C H 0.1228 -0.5057 -0.3364 0.133 Uiso 1 1 calc GR . . . .
C23 C -0.3185(7) -0.7104(14) -0.4358(4) 0.0626(13) Uani 1 1 d . . . . .
C24 C -0.4471(9) -0.7613(15) -0.4001(8) 0.141(8) Uani 1 1 d . . . . .
H24A H -0.4094 -0.8252 -0.3501 0.212 Uiso 1 1 calc GR . . . .
H24B H -0.5219 -0.8008 -0.4532 0.212 Uiso 1 1 calc GR . . . .
H24C H -0.4921 -0.6902 -0.3743 0.212 Uiso 1 1 calc GR . . . .
C25 C -0.3481(9) -0.5832(8) -0.4851(6) 0.0626(13) Uani 1 1 d . . . . .
H25A H -0.3630 -0.5182 -0.4403 0.094 Uiso 1 1 calc GR . . . .
H25B H -0.4373 -0.5892 -0.5391 0.094 Uiso 1 1 calc GR . . . .
H25C H -0.2634 -0.5591 -0.5080 0.094 Uiso 1 1 calc GR . . . .
C26 C -0.2870(11) -0.8140(9) -0.5074(6) 0.073(2) Uani 1 1 d . . . . .
H26A H -0.1971 -0.7903 -0.5248 0.109 Uiso 1 1 calc GR . . . .
H26B H -0.3712 -0.8172 -0.5648 0.109 Uiso 1 1 calc GR . . . .
H26C H -0.2732 -0.8983 -0.4767 0.109 Uiso 1 1 calc GR . . . .


_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 O1 2.149(5) . ?
Sn1 O2 2.124(5) . ?
Sn1 N1 2.199(3) . ?
Sn1 C19 2.168(4) . ?
Sn1 C23 2.177(5) . ?
O1 C1 1.374(8) . ?
O2 C13 1.305(7) . ?
O3 H3 0.8200 . ?
O3 C14 1.395(8) . ?
N1 C6 1.408(8) . ?
N1 C7 1.314(8) . ?
C1 C2 1.396(7) . ?
C1 C6 1.393(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(9) . ?
C3 H3A 0.9300 . ?
C3 C4 1.385(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.420(7) . ?
C8 C9 1.414(7) . ?
C8 C13 1.422(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(8) . ?
C10 C11 1.424(8) . ?
C10 C15 1.526(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.395(8) . ?
C12 C13 1.409(7) . ?
C12 C14 1.532(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.559(11) . ?
C15 C17 1.503(10) . ?
C15 C18 1.529(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.527(8) . ?
C19 C21 1.549(13) . ?
C19 C22 1.512(14) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.508(13) . ?
C23 C25 1.469(15) . ?
C23 C26 1.557(13) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
O1 Sn1 N1 74.9(3) . . ?
O1 Sn1 C19 93.8(3) . . ?
O1 Sn1 C23 98.9(4) . . ?
O2 Sn1 O1 153.01(17) . . ?
O2 Sn1 N1 79.9(3) . . ?
O2 Sn1 C19 91.6(3) . . ?
O2 Sn1 C23 98.6(4) . . ?
C19 Sn1 N1 122.31(16) . . ?
C19 Sn1 C23 127.7(2) . . ?
C23 Sn1 N1 110.0(2) . . ?
C1 O1 Sn1 113.8(4) . . ?
C13 O2 Sn1 127.5(4) . . ?
C14 O3 H3 109.5 . . ?
C6 N1 Sn1 114.1(4) . . ?
C7 N1 Sn1 123.9(4) . . ?
C7 N1 C6 121.7(4) . . ?
O1 C1 C2 122.5(5) . . ?
O1 C1 C6 119.6(5) . . ?
C6 C1 C2 118.0(5) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3A 119.6 . . ?
C2 C3 C4 120.9(5) . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.5(6) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 N1 113.9(5) . . ?
C5 C6 N1 124.5(5) . . ?
C5 C6 C1 121.5(5) . . ?
N1 C7 H7 116.1 . . ?
N1 C7 C8 127.8(5) . . ?
C8 C7 H7 116.1 . . ?
C7 C8 C13 122.3(5) . . ?
C9 C8 C7 117.6(5) . . ?
C9 C8 C13 119.9(5) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.1(5) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C11 118.4(6) . . ?
C9 C10 C15 119.8(6) . . ?
C11 C10 C15 121.7(6) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(7) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 122.0(5) . . ?
C11 C12 C14 121.0(5) . . ?
C13 C12 C14 117.0(5) . . ?
O2 C13 C8 121.6(5) . . ?
O2 C13 C12 120.7(5) . . ?
C12 C13 C8 117.6(4) . . ?
O3 C14 C12 113.1(6) . . ?
O3 C14 H14A 109.0 . . ?
O3 C14 H14B 109.0 . . ?
C12 C14 H14A 109.0 . . ?
C12 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C10 C15 C16 111.0(5) . . ?
C10 C15 C18 110.9(6) . . ?
C17 C15 C10 111.8(7) . . ?
C17 C15 C16 105.8(8) . . ?
C17 C15 C18 111.4(6) . . ?
C18 C15 C16 105.6(8) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Sn1 108.0(4) . . ?
C20 C19 C21 106.7(8) . . ?
C21 C19 Sn1 107.0(6) . . ?
C22 C19 Sn1 110.4(6) . . ?
C22 C19 C20 113.9(10) . . ?
C22 C19 C21 110.4(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Sn1 107.3(5) . . ?
C24 C23 C26 107.3(10) . . ?
C25 C23 Sn1 111.2(7) . . ?
C25 C23 C24 114.3(9) . . ?
C25 C23 C26 109.2(6) . . ?
C26 C23 Sn1 107.3(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
Sn1 O1 C1 C2 -164.5(4) . . . . ?
Sn1 O1 C1 C6 16.2(7) . . . . ?
Sn1 O2 C13 C8 37.1(8) . . . . ?
Sn1 O2 C13 C12 -147.8(5) . . . . ?
Sn1 N1 C6 C1 -12.4(6) . . . . ?
Sn1 N1 C6 C5 165.1(5) . . . . ?
Sn1 N1 C7 C8 -13.2(9) . . . . ?
O1 C1 C2 C3 -178.4(6) . . . . ?
O1 C1 C6 N1 -2.3(7) . . . . ?
O1 C1 C6 C5 -179.9(5) . . . . ?
N1 C7 C8 C9 172.5(6) . . . . ?
N1 C7 C8 C13 -12.4(10) . . . . ?
C1 C2 C3 C4 -1.8(10) . . . . ?
C2 C1 C6 N1 178.3(5) . . . . ?
C2 C1 C6 C5 0.7(8) . . . . ?
C2 C3 C4 C5 0.9(11) . . . . ?
C3 C4 C5 C6 0.7(10) . . . . ?
C4 C5 C6 N1 -178.9(6) . . . . ?
C4 C5 C6 C1 -1.6(9) . . . . ?
C6 N1 C7 C8 173.5(5) . . . . ?
C6 C1 C2 C3 1.0(9) . . . . ?
C7 N1 C6 C1 161.5(5) . . . . ?
C7 N1 C6 C5 -21.0(9) . . . . ?
C7 C8 C9 C10 175.6(6) . . . . ?
C7 C8 C13 O2 1.2(9) . . . . ?
C7 C8 C13 C12 -174.1(5) . . . . ?
C8 C9 C10 C11 -0.8(9) . . . . ?
C8 C9 C10 C15 179.9(5) . . . . ?
C9 C8 C13 O2 176.1(6) . . . . ?
C9 C8 C13 C12 0.9(7) . . . . ?
C9 C10 C11 C12 -0.1(8) . . . . ?
C9 C10 C15 C16 169.7(7) . . . . ?
C9 C10 C15 C17 -72.4(8) . . . . ?
C9 C10 C15 C18 52.6(9) . . . . ?
C10 C11 C12 C13 1.5(8) . . . . ?
C10 C11 C12 C14 -178.3(5) . . . . ?
C11 C10 C15 C16 -9.7(8) . . . . ?
C11 C10 C15 C17 108.2(8) . . . . ?
C11 C10 C15 C18 -126.7(7) . . . . ?
C11 C12 C13 O2 -177.1(5) . . . . ?
C11 C12 C13 C8 -1.8(8) . . . . ?
C11 C12 C14 O3 -4.0(9) . . . . ?
C13 C8 C9 C10 0.4(9) . . . . ?
C13 C12 C14 O3 176.2(6) . . . . ?
C14 C12 C13 O2 2.7(8) . . . . ?
C14 C12 C13 C8 178.0(5) . . . . ?
C15 C10 C11 C12 179.2(5) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.003
_oxdiff_exptl_absorpt_empirical_full_min 0.581
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.92(4)
2 0.08(4)

####################################################################### 
# 
# 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 2421306'
loop_
_audit_author_name
_audit_author_address
'Hari Pada Nayek'
;Indian Institute of Technology (ISM) Dhanbad
India
;
_audit_update_record             
;
2025-02-04 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;
_audit_creation_date             2024-11-11
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2016.08.26 svn.r3337 for Rigaku Oxford Diffraction, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        mk274
_chemical_formula_moiety         'C25 H35 N O2 Sn'
_chemical_formula_sum            'C25 H35 N O2 Sn'
_chemical_formula_weight         500.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Sn'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9532(10)
_cell_length_b                   15.9174(13)
_cell_length_c                   13.4347(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.466(7)
_cell_angle_gamma                90
_cell_volume                     2495.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5210
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2480
_cell_measurement_theta_min      2.9900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12119
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.012
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0303
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  77.00   1.00    3.18    --   14.69  19.00  90.00   82
  2  ω    -84.00  -2.00   1.00    3.18    --  -16.80 -57.00-120.00   82
  3  ω    -19.00   8.00   1.00    3.18    --  -16.80 -77.00 150.00   27
  4  ω    -25.00  10.00   1.00    3.18    --  -16.80 -77.00  30.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0088232000
_diffrn_orient_matrix_UB_12      0.0430813000
_diffrn_orient_matrix_UB_13      0.0125129000
_diffrn_orient_matrix_UB_21      -0.0418546000
_diffrn_orient_matrix_UB_22      -0.0021852000
_diffrn_orient_matrix_UB_23      0.0302034000
_diffrn_orient_matrix_UB_31      0.0431894000
_diffrn_orient_matrix_UB_32      -0.0109287000
_diffrn_orient_matrix_UB_33      0.0431432000
_diffrn_oxdiff_digest_frames     
;
01dd0166f4abbdbf80a50e10040473e671000299a1e
;
_diffrn_oxdiff_digest_hkl        
;
010d8e69a8bf0a5c216047ff0b2c99968238cd
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4246
_reflns_number_total             5363
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.720
_refine_diff_density_min         -1.576
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²+4.1185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1465
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C14) = Uanis(C17)
Uanis(C15) = Uanis(C16)
Uanis(C22) = Uanis(C23)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C11(H11), C12(H12)
3.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.79146(3) 0.32255(2) 0.62555(2) 0.04198(14) Uani 1 1 d . . . . .
O1 O 0.6929(3) 0.3887(3) 0.7148(2) 0.0577(10) Uani 1 1 d . . . . .
O2 O 0.8405(3) 0.2826(3) 0.4918(3) 0.0659(12) Uani 1 1 d . . . . .
N1 N 0.6415(3) 0.3683(3) 0.5142(3) 0.0401(9) Uani 1 1 d . . . . .
C1 C 0.5829(4) 0.3950(3) 0.6699(4) 0.0434(11) Uani 1 1 d . . . . .
C2 C 0.4978(5) 0.4093(4) 0.7231(4) 0.0549(13) Uani 1 1 d . . . . .
H2 H 0.5177 0.4161 0.7935 0.066 Uiso 1 1 calc R . . . .
C3 C 0.3841(5) 0.4138(4) 0.6739(5) 0.0582(14) Uani 1 1 d . . . . .
H3 H 0.3280 0.4223 0.7113 0.070 Uiso 1 1 calc R . . . .
C4 C 0.3534(5) 0.4056(4) 0.5700(5) 0.0630(15) Uani 1 1 d . . . . .
H4 H 0.2766 0.4091 0.5372 0.076 Uiso 1 1 calc R . . . .
C5 C 0.4358(4) 0.3923(4) 0.5135(4) 0.0529(13) Uani 1 1 d . . . . .
H5 H 0.4146 0.3867 0.4431 0.063 Uiso 1 1 calc R . . . .
C6 C 0.5496(4) 0.3875(3) 0.5626(4) 0.0417(10) Uani 1 1 d . . . . .
C7 C 0.6331(4) 0.3827(3) 0.4176(3) 0.0417(11) Uani 1 1 d . . . . .
H7 H 0.5680 0.4111 0.3836 0.050 Uiso 1 1 calc R . . . .
C8 C 0.7146(4) 0.3588(3) 0.3582(3) 0.0410(10) Uani 1 1 d . . . . .
C9 C 0.6903(4) 0.3835(3) 0.2540(3) 0.0449(11) Uani 1 1 d . . . . .
H9 H 0.6250 0.4154 0.2297 0.054 Uiso 1 1 calc R . . . .
C10 C 0.7582(4) 0.3625(3) 0.1874(4) 0.0465(11) Uani 1 1 d . . . . .
C11 C 0.8544(5) 0.3125(4) 0.2275(4) 0.0631(17) Uani 1 1 d . . . . .
H11 H 0.9015 0.2956 0.1845 0.076 Uiso 1 1 calc R . . . .
C12 C 0.8816(5) 0.2877(5) 0.3283(4) 0.0701(18) Uani 1 1 d . . . . .
H12 H 0.9469 0.2555 0.3514 0.084 Uiso 1 1 calc R . . . .
C13 C 0.8130(5) 0.3100(3) 0.3964(4) 0.0494(13) Uani 1 1 d . . . . .
C14 C 0.7296(6) 0.3867(7) 0.0762(5) 0.0926(18) Uani 1 1 d . . . . .
C15 C 0.6697(14) 0.3158(7) 0.0127(7) 0.166(4) Uani 1 1 d . . . . .
H15A H 0.7155 0.2659 0.0261 0.249 Uiso 1 1 calc GR . . . .
H15B H 0.6585 0.3301 -0.0582 0.249 Uiso 1 1 calc GR . . . .
H15C H 0.5967 0.3061 0.0296 0.249 Uiso 1 1 calc GR . . . .
C16 C 0.6562(12) 0.4644(7) 0.0566(6) 0.166(4) Uani 1 1 d . . . . .
H16A H 0.5783 0.4502 0.0574 0.249 Uiso 1 1 calc GR . . . .
H16B H 0.6596 0.4873 -0.0088 0.249 Uiso 1 1 calc GR . . . .
H16C H 0.6838 0.5053 0.1086 0.249 Uiso 1 1 calc GR . . . .
C17 C 0.8333(6) 0.4070(6) 0.0361(5) 0.0926(18) Uani 1 1 d . . . . .
H17A H 0.8708 0.4552 0.0710 0.139 Uiso 1 1 calc GR . . . .
H17B H 0.8111 0.4187 -0.0356 0.139 Uiso 1 1 calc GR . . . .
H17C H 0.8848 0.3600 0.0469 0.139 Uiso 1 1 calc GR . . . .
C18 C 0.7543(5) 0.1961(4) 0.6685(5) 0.0599(14) Uani 1 1 d . . . . .
C19 C 0.6597(8) 0.1612(5) 0.5861(8) 0.109(3) Uani 1 1 d . . . . .
H19A H 0.5920 0.1948 0.5811 0.163 Uiso 1 1 calc GR . . . .
H19B H 0.6437 0.1044 0.6025 0.163 Uiso 1 1 calc GR . . . .
H19C H 0.6832 0.1623 0.5221 0.163 Uiso 1 1 calc GR . . . .
C20 C 0.7180(9) 0.1986(5) 0.7710(7) 0.107(3) Uani 1 1 d . . . . .
H20A H 0.7777 0.2239 0.8214 0.160 Uiso 1 1 calc GR . . . .
H20B H 0.7043 0.1425 0.7916 0.160 Uiso 1 1 calc GR . . . .
H20C H 0.6491 0.2311 0.7643 0.160 Uiso 1 1 calc GR . . . .
C21 C 0.8609(7) 0.1429(5) 0.6786(7) 0.099(3) Uani 1 1 d . . . . .
H21A H 0.8840 0.1416 0.6145 0.148 Uiso 1 1 calc GR . . . .
H21B H 0.8451 0.0869 0.6980 0.148 Uiso 1 1 calc GR . . . .
H21C H 0.9213 0.1667 0.7297 0.148 Uiso 1 1 calc GR . . . .
C22 C 0.9426(7) 0.3983(8) 0.6792(7) 0.118(3) Uani 1 1 d . . . . .
C23 C 0.9560(7) 0.4131(7) 0.7908(6) 0.118(3) Uani 1 1 d . . . . .
H23A H 0.8822 0.4232 0.8058 0.177 Uiso 1 1 calc GR . . . .
H23B H 1.0043 0.4612 0.8106 0.177 Uiso 1 1 calc GR . . . .
H23C H 0.9902 0.3647 0.8277 0.177 Uiso 1 1 calc GR . . . .
C24 C 1.0458(7) 0.3620(9) 0.6510(12) 0.185(7) Uani 1 1 d . . . . .
H24A H 1.0550 0.3047 0.6736 0.277 Uiso 1 1 calc GR . . . .
H24B H 1.1122 0.3938 0.6829 0.277 Uiso 1 1 calc GR . . . .
H24C H 1.0371 0.3640 0.5783 0.277 Uiso 1 1 calc GR . . . .
C25 C 0.9185(11) 0.4852(7) 0.6305(13) 0.203(7) Uani 1 1 d . . . . .
H25A H 0.9157 0.4813 0.5587 0.304 Uiso 1 1 calc GR . . . .
H25B H 0.9784 0.5233 0.6612 0.304 Uiso 1 1 calc GR . . . .
H25C H 0.8464 0.5056 0.6411 0.304 Uiso 1 1 calc GR . . . .


_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 O1 2.132(3) . ?
Sn1 O2 2.105(3) . ?
Sn1 N1 2.196(4) . ?
Sn1 C18 2.167(6) . ?
Sn1 C22 2.162(8) . ?
O1 C1 1.326(6) . ?
O2 C13 1.327(6) . ?
N1 C6 1.426(6) . ?
N1 C7 1.300(6) . ?
C1 C2 1.383(7) . ?
C1 C6 1.415(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.438(6) . ?
C8 C9 1.422(6) . ?
C8 C13 1.410(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(7) . ?
C10 C11 1.406(8) . ?
C10 C14 1.510(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.400(7) . ?
C14 C15 1.500(14) . ?
C14 C16 1.507(13) . ?
C14 C17 1.489(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.507(10) . ?
C18 C20 1.531(9) . ?
C18 C21 1.511(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.491(11) . ?
C22 C24 1.485(12) . ?
C22 C25 1.531(16) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
O1 Sn1 N1 75.55(13) . . ?
O1 Sn1 C18 98.0(2) . . ?
O1 Sn1 C22 93.5(3) . . ?
O2 Sn1 O1 156.75(13) . . ?
O2 Sn1 N1 81.67(13) . . ?
O2 Sn1 C18 93.3(2) . . ?
O2 Sn1 C22 95.0(3) . . ?
C18 Sn1 N1 107.8(2) . . ?
C22 Sn1 N1 122.8(4) . . ?
C22 Sn1 C18 129.3(4) . . ?
C1 O1 Sn1 113.3(3) . . ?
C13 O2 Sn1 132.0(3) . . ?
C6 N1 Sn1 110.8(3) . . ?
C7 N1 Sn1 127.9(3) . . ?
C7 N1 C6 121.1(4) . . ?
O1 C1 C2 123.0(4) . . ?
O1 C1 C6 119.3(4) . . ?
C2 C1 C6 117.6(5) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.3(5) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(5) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(5) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 N1 114.1(4) . . ?
C5 C6 N1 124.8(4) . . ?
C5 C6 C1 120.9(4) . . ?
N1 C7 H7 116.9 . . ?
N1 C7 C8 126.2(4) . . ?
C8 C7 H7 116.9 . . ?
C9 C8 C7 117.0(4) . . ?
C13 C8 C7 123.8(4) . . ?
C13 C8 C9 119.2(4) . . ?
C8 C9 H9 118.3 . . ?
C10 C9 C8 123.4(4) . . ?
C10 C9 H9 118.3 . . ?
C9 C10 C11 115.9(4) . . ?
C9 C10 C14 123.0(5) . . ?
C11 C10 C14 121.0(5) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 C10 122.5(5) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.4(5) . . ?
C13 C12 H12 119.3 . . ?
O2 C13 C8 123.1(4) . . ?
O2 C13 C12 119.3(5) . . ?
C12 C13 C8 117.5(5) . . ?
C15 C14 C10 110.5(7) . . ?
C15 C14 C16 109.3(8) . . ?
C16 C14 C10 112.4(7) . . ?
C17 C14 C10 112.6(6) . . ?
C17 C14 C15 106.8(9) . . ?
C17 C14 C16 104.9(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 Sn1 108.1(5) . . ?
C19 C18 C20 111.0(7) . . ?
C19 C18 C21 110.1(7) . . ?
C20 C18 Sn1 109.2(5) . . ?
C21 C18 Sn1 109.0(5) . . ?
C21 C18 C20 109.4(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 Sn1 109.0(6) . . ?
C23 C22 C25 104.8(10) . . ?
C24 C22 Sn1 112.2(7) . . ?
C24 C22 C23 113.8(10) . . ?
C24 C22 C25 109.4(10) . . ?
C25 C22 Sn1 107.2(7) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
Sn1 O1 C1 C2 158.1(4) . . . . ?
Sn1 O1 C1 C6 -22.5(6) . . . . ?
Sn1 O2 C13 C8 -20.1(9) . . . . ?
Sn1 O2 C13 C12 162.2(5) . . . . ?
Sn1 N1 C6 C1 16.1(5) . . . . ?
Sn1 N1 C6 C5 -159.0(4) . . . . ?
Sn1 N1 C7 C8 10.9(8) . . . . ?
O1 C1 C2 C3 -178.7(5) . . . . ?
O1 C1 C6 N1 3.7(7) . . . . ?
O1 C1 C6 C5 179.0(5) . . . . ?
N1 C7 C8 C9 -177.8(5) . . . . ?
N1 C7 C8 C13 4.9(9) . . . . ?
C1 C2 C3 C4 -1.3(9) . . . . ?
C2 C1 C6 N1 -176.8(5) . . . . ?
C2 C1 C6 C5 -1.6(8) . . . . ?
C2 C3 C4 C5 0.5(9) . . . . ?
C3 C4 C5 C6 -0.2(9) . . . . ?
C4 C5 C6 N1 175.5(5) . . . . ?
C4 C5 C6 C1 0.7(8) . . . . ?
C6 N1 C7 C8 -173.5(5) . . . . ?
C6 C1 C2 C3 1.9(8) . . . . ?
C7 N1 C6 C1 -160.2(5) . . . . ?
C7 N1 C6 C5 24.7(8) . . . . ?
C7 C8 C9 C10 -177.6(5) . . . . ?
C7 C8 C13 O2 -1.1(9) . . . . ?
C7 C8 C13 C12 176.6(6) . . . . ?
C8 C9 C10 C11 1.4(8) . . . . ?
C8 C9 C10 C14 178.0(6) . . . . ?
C9 C8 C13 O2 -178.3(5) . . . . ?
C9 C8 C13 C12 -0.6(8) . . . . ?
C9 C10 C11 C12 -1.8(10) . . . . ?
C9 C10 C14 C15 -96.3(10) . . . . ?
C9 C10 C14 C16 26.0(11) . . . . ?
C9 C10 C14 C17 144.3(7) . . . . ?
C10 C11 C12 C13 1.1(11) . . . . ?
C11 C10 C14 C15 80.1(10) . . . . ?
C11 C10 C14 C16 -157.5(8) . . . . ?
C11 C10 C14 C17 -39.2(11) . . . . ?
C11 C12 C13 O2 178.0(6) . . . . ?
C11 C12 C13 C8 0.1(10) . . . . ?
C13 C8 C9 C10 -0.2(8) . . . . ?
C14 C10 C11 C12 -178.5(7) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_original_sample_id mk274
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.155
_oxdiff_exptl_absorpt_empirical_full_min 0.590
####################################################################### 
# 
# 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 2421307'
loop_
_audit_author_name
_audit_author_address
'Hari Pada Nayek'
;Indian Institute of Technology (ISM) Dhanbad
India
;
_audit_update_record             
;
2025-02-04 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;
_audit_creation_date             2024-11-11
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2016.08.26 svn.r3337 for Rigaku Oxford Diffraction, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        PP-15
_chemical_formula_moiety         'C30 H29 N O3 Sn'
_chemical_formula_sum            'C30 H29 N O3 Sn'
_chemical_formula_weight         570.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C116 H116 N8 O12 Sn4 '
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.5581(4)
_cell_length_b                   16.8877(5)
_cell_length_c                   14.9059(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.601(3)
_cell_angle_gamma                90
_cell_volume                     2656.72(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6786
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3200
_cell_measurement_theta_min      2.6200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13803
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.823
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0303
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  33.00   1.00   50.00    --   13.76  77.00 -60.00   31
  2  ω      1.00  61.00   1.00   50.00    --   13.76  57.00 -90.00   60
  3  ω    -49.00  25.00   1.00   50.00    --   13.76 -57.00 -90.00   74
  4  ω     10.00  76.00   1.00   50.00    --   13.76  38.00  30.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0639093000
_diffrn_orient_matrix_UB_12      0.0017475000
_diffrn_orient_matrix_UB_13      0.0157486000
_diffrn_orient_matrix_UB_21      0.0204066000
_diffrn_orient_matrix_UB_22      0.0019182000
_diffrn_orient_matrix_UB_23      -0.0449142000
_diffrn_orient_matrix_UB_31      -0.0035553000
_diffrn_orient_matrix_UB_32      0.0419239000
_diffrn_orient_matrix_UB_33      0.0014021000
_diffrn_oxdiff_digest_frames     
;
015d24135b54318064dcf4923389e32f1d000273061
;
_diffrn_oxdiff_digest_hkl        
;
01c549c1f86d6206c958fef3455b15b92b6da2
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4472
_reflns_number_total             5705
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.377
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0481P)²+0.7840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0984
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C15) = Uanis(C18)
3.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C11(H11), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
3.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
3.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.5573(3) 0.59929(19) 0.1137(2) 0.0399(8) Uani 1 1 d . . . . .
C2 C 0.5299(4) 0.6724(2) 0.0760(3) 0.0503(10) Uani 1 1 d . . . . .
H2 H 0.5917 0.7116 0.0762 0.060 Uiso 1 1 calc R . . . .
C3 C 0.4114(4) 0.6877(2) 0.0381(3) 0.0615(12) Uani 1 1 d . . . . .
H3 H 0.3945 0.7366 0.0117 0.074 Uiso 1 1 calc R . . . .
C4 C 0.3180(4) 0.6304(2) 0.0392(3) 0.0676(13) Uani 1 1 d . . . . .
H4 H 0.2379 0.6413 0.0147 0.081 Uiso 1 1 calc R . . . .
C5 C 0.3432(4) 0.5578(2) 0.0763(3) 0.0571(11) Uani 1 1 d . . . . .
H5 H 0.2809 0.5188 0.0754 0.069 Uiso 1 1 calc R . . . .
C6 C 0.4609(3) 0.54237(19) 0.1150(2) 0.0393(8) Uani 1 1 d . . . . .
C7 C 0.4385(3) 0.40466(18) 0.1468(2) 0.0404(8) Uani 1 1 d . . . . .
H7 H 0.3768 0.4039 0.1011 0.048 Uiso 1 1 calc R . . . .
C8 C 0.4614(3) 0.33215(18) 0.1933(2) 0.0369(8) Uani 1 1 d . . . . .
C9 C 0.4027(3) 0.26390(19) 0.1573(2) 0.0438(9) Uani 1 1 d . . . . .
H9 H 0.3527 0.2686 0.1052 0.053 Uiso 1 1 calc R . . . .
C10 C 0.4167(3) 0.19059(19) 0.1963(2) 0.0432(8) Uani 1 1 d . . . . .
C11 C 0.4916(3) 0.18677(19) 0.2760(2) 0.0427(8) Uani 1 1 d . . . . .
H11 H 0.5017 0.1380 0.3043 0.051 Uiso 1 1 calc R . . . .
C12 C 0.5503(3) 0.25152(18) 0.3137(2) 0.0362(7) Uani 1 1 d . . . . .
C13 C 0.5374(3) 0.32649(18) 0.2721(2) 0.0346(7) Uani 1 1 d . . . . .
C14 C 0.6302(3) 0.24583(19) 0.3993(2) 0.0456(9) Uani 1 1 d . . . . .
H14A H 0.7132 0.2678 0.3881 0.055 Uiso 1 1 calc R . . . .
H14B H 0.5917 0.2784 0.4446 0.055 Uiso 1 1 calc R . . . .
C15 C 0.3528(6) 0.1179(3) 0.1538(4) 0.0975(14) Uani 1 1 d . . . . .
C16 C 0.2112(6) 0.1316(3) 0.1422(6) 0.149(3) Uani 1 1 d . . . . .
H16A H 0.1744 0.1366 0.2001 0.224 Uiso 1 1 calc GR . . . .
H16B H 0.1733 0.0877 0.1107 0.224 Uiso 1 1 calc GR . . . .
H16C H 0.1964 0.1793 0.1085 0.224 Uiso 1 1 calc GR . . . .
C17 C 0.3973(9) 0.1070(4) 0.0589(5) 0.180(4) Uani 1 1 d . . . . .
H17A H 0.3962 0.1572 0.0285 0.270 Uiso 1 1 calc GR . . . .
H17B H 0.3420 0.0707 0.0274 0.270 Uiso 1 1 calc GR . . . .
H17C H 0.4820 0.0863 0.0605 0.270 Uiso 1 1 calc GR . . . .
C18 C 0.3749(6) 0.0437(3) 0.2050(4) 0.0975(14) Uani 1 1 d . . . . .
H18A H 0.4644 0.0357 0.2142 0.146 Uiso 1 1 calc GR . . . .
H18B H 0.3395 -0.0002 0.1719 0.146 Uiso 1 1 calc GR . . . .
H18C H 0.3354 0.0475 0.2620 0.146 Uiso 1 1 calc GR . . . .
C19 C 0.6561(3) 0.56375(19) 0.3571(2) 0.0388(8) Uani 1 1 d . . . . .
C20 C 0.6732(4) 0.6443(2) 0.3467(3) 0.0610(11) Uani 1 1 d . . . . .
H20 H 0.6858 0.6651 0.2899 0.073 Uiso 1 1 calc R . . . .
C21 C 0.6717(5) 0.6943(2) 0.4199(4) 0.0743(14) Uani 1 1 d . . . . .
H21 H 0.6809 0.7485 0.4118 0.089 Uiso 1 1 calc R . . . .
C22 C 0.6567(4) 0.6646(3) 0.5043(3) 0.0633(12) Uani 1 1 d . . . . .
H22 H 0.6583 0.6984 0.5536 0.076 Uiso 1 1 calc R . . . .
C23 C 0.6392(4) 0.5849(3) 0.5160(3) 0.0683(12) Uani 1 1 d . . . . .
H23 H 0.6274 0.5646 0.5731 0.082 Uiso 1 1 calc R . . . .
C24 C 0.6391(4) 0.5346(2) 0.4424(3) 0.0562(10) Uani 1 1 d . . . . .
H24 H 0.6275 0.4806 0.4507 0.067 Uiso 1 1 calc R . . . .
C25 C 0.8342(3) 0.43172(19) 0.2027(2) 0.0394(8) Uani 1 1 d . . . . .
C26 C 0.8917(3) 0.4531(2) 0.1254(3) 0.0508(9) Uani 1 1 d . . . . .
H26 H 0.8563 0.4932 0.0901 0.061 Uiso 1 1 calc R . . . .
C27 C 1.0017(4) 0.4163(3) 0.0984(3) 0.0644(12) Uani 1 1 d . . . . .
H27 H 1.0392 0.4311 0.0453 0.077 Uiso 1 1 calc R . . . .
C28 C 1.0540(4) 0.3583(3) 0.1505(4) 0.0725(14) Uani 1 1 d . . . . .
H28 H 1.1265 0.3324 0.1320 0.087 Uiso 1 1 calc R . . . .
C29 C 1.0011(4) 0.3376(3) 0.2298(4) 0.0768(15) Uani 1 1 d . . . . .
H29 H 1.0394 0.2994 0.2664 0.092 Uiso 1 1 calc R . . . .
C30 C 0.8895(4) 0.3739(2) 0.2555(3) 0.0585(10) Uani 1 1 d . . . . .
H30 H 0.8521 0.3590 0.3086 0.070 Uiso 1 1 calc R . . . .
N9 N 0.4952(3) 0.47170(15) 0.16191(18) 0.0363(6) Uani 1 1 d . . . . .
O1 O 0.6705(2) 0.58210(13) 0.15077(17) 0.0465(6) Uani 1 1 d . . . . .
O2 O 0.5940(2) 0.38899(12) 0.31096(15) 0.0389(5) Uani 1 1 d . . . . .
O3 O 0.6460(2) 0.16920(13) 0.43362(17) 0.0474(6) Uani 1 1 d . . . . .
H3A H 0.6966 0.1449 0.4033 0.071 Uiso 1 1 calc GR . . . .
Sn1 Sn 0.66537(2) 0.48748(2) 0.24504(2) 0.03482(9) 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
C1 C2 1.384(5) . ?
C1 C6 1.400(5) . ?
C1 O1 1.335(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(5) . ?
C6 N9 1.425(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.424(4) . ?
C7 N9 1.297(4) . ?
C8 C9 1.408(4) . ?
C8 C13 1.407(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(5) . ?
C10 C11 1.410(5) . ?
C10 C15 1.530(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(5) . ?
C12 C13 1.415(4) . ?
C12 C14 1.512(5) . ?
C13 O2 1.337(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 O3 1.400(4) . ?
C15 C16 1.518(8) . ?
C15 C17 1.514(9) . ?
C15 C18 1.482(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.382(5) . ?
C19 C24 1.380(5) . ?
C19 Sn1 2.113(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.367(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.369(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.366(5) . ?
C25 C30 1.373(5) . ?
C25 Sn1 2.127(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.357(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.368(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.392(6) . ?
C30 H30 0.9300 . ?
N9 Sn1 2.170(3) . ?
O1 Sn1 2.129(2) . ?
O2 Sn1 2.084(2) . ?
O3 H3A 0.8200 . ?

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
C2 C1 C6 118.3(3) . . ?
O1 C1 C2 122.5(3) . . ?
O1 C1 C6 119.2(3) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 N9 114.0(3) . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 N9 125.2(3) . . ?
C8 C7 H7 116.7 . . ?
N9 C7 H7 116.7 . . ?
N9 C7 C8 126.5(3) . . ?
C9 C8 C7 116.8(3) . . ?
C13 C8 C7 123.3(3) . . ?
C13 C8 C9 119.8(3) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.4(3) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C11 116.7(3) . . ?
C9 C10 C15 120.4(3) . . ?
C11 C10 C15 122.9(3) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 C10 123.1(3) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 C14 122.0(3) . . ?
C13 C12 C14 118.1(3) . . ?
C8 C13 C12 118.2(3) . . ?
O2 C13 C8 123.1(3) . . ?
O2 C13 C12 118.7(3) . . ?
C12 C14 H14A 108.5 . . ?
C12 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
O3 C14 C12 115.2(3) . . ?
O3 C14 H14A 108.5 . . ?
O3 C14 H14B 108.5 . . ?
C16 C15 C10 110.2(4) . . ?
C17 C15 C10 109.8(5) . . ?
C17 C15 C16 104.0(6) . . ?
C18 C15 C10 113.8(4) . . ?
C18 C15 C16 109.2(5) . . ?
C18 C15 C17 109.3(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Sn1 120.2(3) . . ?
C24 C19 C20 118.3(3) . . ?
C24 C19 Sn1 121.4(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 120.9(4) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C30 118.6(3) . . ?
C26 C25 Sn1 121.9(3) . . ?
C30 C25 Sn1 119.4(3) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.4(4) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.2(4) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.7(4) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(4) . . ?
C30 C29 H29 120.2 . . ?
C25 C30 C29 120.4(4) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C6 N9 Sn1 111.9(2) . . ?
C7 N9 C6 122.4(3) . . ?
C7 N9 Sn1 125.2(2) . . ?
C1 O1 Sn1 113.4(2) . . ?
C13 O2 Sn1 126.1(2) . . ?
C14 O3 H3A 109.5 . . ?
C19 Sn1 C25 124.18(12) . . ?
C19 Sn1 N9 118.04(11) . . ?
C19 Sn1 O1 93.82(12) . . ?
C25 Sn1 N9 117.62(12) . . ?
C25 Sn1 O1 95.71(11) . . ?
O1 Sn1 N9 75.61(9) . . ?
O2 Sn1 C19 95.07(11) . . ?
O2 Sn1 C25 95.93(11) . . ?
O2 Sn1 N9 82.35(9) . . ?
O2 Sn1 O1 157.89(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
C1 C2 C3 C4 1.4(7) . . . . ?
C1 C6 N9 C7 -157.1(3) . . . . ?
C1 C6 N9 Sn1 15.2(4) . . . . ?
C2 C1 C6 C5 2.7(6) . . . . ?
C2 C1 C6 N9 -174.9(3) . . . . ?
C2 C1 O1 Sn1 157.5(3) . . . . ?
C2 C3 C4 C5 -1.3(7) . . . . ?
C3 C4 C5 C6 1.9(7) . . . . ?
C4 C5 C6 C1 -2.6(6) . . . . ?
C4 C5 C6 N9 174.7(4) . . . . ?
C5 C6 N9 C7 25.4(6) . . . . ?
C5 C6 N9 Sn1 -162.3(3) . . . . ?
C6 C1 C2 C3 -2.1(6) . . . . ?
C6 C1 O1 Sn1 -20.6(4) . . . . ?
C7 C8 C9 C10 -179.5(3) . . . . ?
C7 C8 C13 C12 178.2(3) . . . . ?
C7 C8 C13 O2 0.6(5) . . . . ?
C8 C7 N9 C6 -176.5(3) . . . . ?
C8 C7 N9 Sn1 12.3(5) . . . . ?
C8 C9 C10 C11 1.1(6) . . . . ?
C8 C9 C10 C15 -178.9(4) . . . . ?
C8 C13 O2 Sn1 -33.5(4) . . . . ?
C9 C8 C13 C12 -1.1(5) . . . . ?
C9 C8 C13 O2 -178.7(3) . . . . ?
C9 C10 C11 C12 -0.9(6) . . . . ?
C9 C10 C15 C16 -55.8(7) . . . . ?
C9 C10 C15 C17 58.3(7) . . . . ?
C9 C10 C15 C18 -178.8(5) . . . . ?
C10 C11 C12 C13 -0.3(6) . . . . ?
C10 C11 C12 C14 -180.0(3) . . . . ?
C11 C10 C15 C16 124.2(5) . . . . ?
C11 C10 C15 C17 -121.7(6) . . . . ?
C11 C10 C15 C18 1.1(8) . . . . ?
C11 C12 C13 C8 1.3(5) . . . . ?
C11 C12 C13 O2 179.0(3) . . . . ?
C11 C12 C14 O3 3.7(5) . . . . ?
C12 C13 O2 Sn1 148.9(2) . . . . ?
C13 C8 C9 C10 -0.1(6) . . . . ?
C13 C12 C14 O3 -175.9(3) . . . . ?
C14 C12 C13 C8 -179.0(3) . . . . ?
C14 C12 C13 O2 -1.3(5) . . . . ?
C15 C10 C11 C12 179.2(4) . . . . ?
C19 C20 C21 C22 1.8(7) . . . . ?
C20 C19 C24 C23 0.0(6) . . . . ?
C20 C21 C22 C23 -2.0(7) . . . . ?
C21 C22 C23 C24 1.2(7) . . . . ?
C22 C23 C24 C19 -0.2(7) . . . . ?
C24 C19 C20 C21 -0.8(6) . . . . ?
C25 C26 C27 C28 -0.7(6) . . . . ?
C26 C25 C30 C29 -0.6(6) . . . . ?
C26 C27 C28 C29 -1.7(7) . . . . ?
C27 C28 C29 C30 2.8(8) . . . . ?
C28 C29 C30 C25 -1.6(7) . . . . ?
C30 C25 C26 C27 1.8(6) . . . . ?
N9 C7 C8 C9 -170.8(3) . . . . ?
N9 C7 C8 C13 9.9(6) . . . . ?
O1 C1 C2 C3 179.8(4) . . . . ?
O1 C1 C6 C5 -179.2(4) . . . . ?
O1 C1 C6 N9 3.2(5) . . . . ?
Sn1 C19 C20 C21 -177.7(3) . . . . ?
Sn1 C19 C24 C23 176.9(3) . . . . ?
Sn1 C25 C26 C27 -179.9(3) . . . . ?
Sn1 C25 C30 C29 -179.0(3) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.878
_oxdiff_exptl_absorpt_empirical_full_min 0.678
