# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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 1862874'
loop_
_audit_author_name
_audit_author_address
'Hari Pada Nayek'
;Indian Institute of Technology (ISM) Dhanbad
India
;
_audit_update_record             
;
2019-09-08 deposited with the CCDC.	2019-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H46 N2 O6 Sn'
_chemical_formula_weight         793.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_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'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   28.130(6)
_cell_length_b                   10.184(2)
_cell_length_c                   12.882(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3690.4(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    28919
_cell_measurement_theta_min      2.127
_cell_measurement_theta_max      27.191

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.743
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23731
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.127
_diffrn_reflns_theta_max         27.191
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4088
_reflns_number_gt                3581
_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       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Word 2013'
_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)+(0.0431P)²+0.7861P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4088
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0740
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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 0.250000 0.750000 0.03801(2) 0.01360(7) Uani 1 2 d S T P . .
O1 O 0.29953(4) 0.73681(10) 0.15867(10) 0.0190(2) Uani 1 1 d . . . . .
O2 O 0.34031(4) 0.67418(11) 0.02076(9) 0.0193(2) Uani 1 1 d . . . . .
O3 O 0.54452(4) 0.85363(11) 0.51368(10) 0.0227(2) Uani 1 1 d . . . . .
N1 N 0.50273(4) 0.70515(14) 0.37269(11) 0.0184(3) Uani 1 1 d . . . . .
C4 C 0.23472(6) 0.55558(15) -0.02324(12) 0.0170(3) Uani 1 1 d . . . . .
C7 C 0.38050(7) 0.75001(13) 0.28104(13) 0.0171(4) Uani 1 1 d . . . . .
H7 H 0.352389 0.786619 0.305643 0.020 Uiso 1 1 calc R U . . .
C6 C 0.38188(5) 0.69559(15) 0.18184(12) 0.0157(3) Uani 1 1 d . . . . .
C11 C 0.42430(5) 0.64000(14) 0.14621(12) 0.0166(3) Uani 1 1 d . . . . .
H11 H 0.425433 0.602608 0.080388 0.020 Uiso 1 1 calc R U . . .
C5 C 0.33917(5) 0.70068(15) 0.11445(12) 0.0166(3) Uani 1 1 d . . . . .
C8 C 0.42041(6) 0.75005(13) 0.34296(14) 0.0177(3) Uani 1 1 d . . . . .
H8 H 0.419085 0.786544 0.409075 0.021 Uiso 1 1 calc R U . . .
C10 C 0.46463(5) 0.63997(15) 0.20779(11) 0.0175(3) Uani 1 1 d . . . . .
H10 H 0.492723 0.603156 0.183284 0.021 Uiso 1 1 calc R U . . .
C1 C 0.18147(5) 0.52825(16) -0.01873(14) 0.0220(3) Uani 1 1 d . . . . .
H1A H 0.170915 0.531701 0.052087 0.033 Uiso 1 1 calc R U . . .
H1B H 0.164812 0.593167 -0.058690 0.033 Uiso 1 1 calc R U . . .
H1C H 0.175149 0.442663 -0.046756 0.033 Uiso 1 1 calc R U . . .
C9 C 0.46294(5) 0.69544(15) 0.30684(12) 0.0165(3) Uani 1 1 d . . . . .
C16 C 0.59857(6) 0.75931(14) 0.63230(14) 0.0179(3) Uani 1 1 d . . . . .
C12 C 0.53302(5) 0.60869(15) 0.40312(13) 0.0183(3) Uani 1 1 d . . . . .
C3 C 0.25188(6) 0.5504(2) -0.13504(15) 0.0278(4) Uani 1 1 d . . . . .
H3A H 0.285413 0.567685 -0.137211 0.042 Uiso 1 1 calc R U . . .
H3B H 0.245703 0.464850 -0.163300 0.042 Uiso 1 1 calc R U . . .
H3C H 0.235366 0.615354 -0.175234 0.042 Uiso 1 1 calc R U . . .
C18 C 0.64725(6) 0.88941(17) 0.74718(14) 0.0252(4) Uani 1 1 d . . . . .
H18 H 0.661082 0.969442 0.764398 0.030 Uiso 1 1 calc R U . . .
C15 C 0.56727(7) 0.75265(14) 0.53893(12) 0.0180(4) Uani 1 1 d . . . . .
C2 C 0.26102(7) 0.45458(18) 0.04302(14) 0.0271(4) Uani 1 1 d . . . . .
H2A H 0.249743 0.459246 0.113262 0.041 Uiso 1 1 calc R U . . .
H2B H 0.255347 0.368190 0.015905 0.041 Uiso 1 1 calc R U . . .
H2C H 0.294491 0.472853 0.041526 0.041 Uiso 1 1 calc R U . . .
C17 C 0.61905(6) 0.87948(16) 0.65935(13) 0.0227(3) Uani 1 1 d . . . . .
H17 H 0.613728 0.953101 0.618244 0.027 Uiso 1 1 calc R U . . .
C21 C 0.60664(6) 0.65039(17) 0.69551(13) 0.0216(3) Uani 1 1 d . . . . .
H21 H 0.593210 0.569854 0.678238 0.026 Uiso 1 1 calc R U . . .
C14 C 0.56396(5) 0.63128(16) 0.48342(14) 0.0197(3) Uani 1 1 d . . . . .
H14 H 0.584115 0.563296 0.503081 0.024 Uiso 1 1 calc R U . . .
C19 C 0.65493(7) 0.78036(19) 0.80952(15) 0.0259(4) Uani 1 1 d . . . . .
H19 H 0.673799 0.787341 0.868543 0.031 Uiso 1 1 calc R U . . .
C20 C 0.63445(7) 0.66115(18) 0.78373(13) 0.0263(4) Uani 1 1 d . . . . .
H20 H 0.639399 0.588154 0.825749 0.032 Uiso 1 1 calc R U . . .
C13 C 0.53161(6) 0.47776(16) 0.35062(14) 0.0235(3) Uani 1 1 d . . . . .
H13A H 0.555071 0.421099 0.380997 0.035 Uiso 1 1 calc R U . . .
H13B H 0.500655 0.439570 0.359166 0.035 Uiso 1 1 calc R U . . .
H13C H 0.538200 0.488558 0.277997 0.035 Uiso 1 1 calc R U . . .
H1D H 0.5041(8) 0.772(2) 0.4109(18) 0.023(5) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O1 2.0915(12) 2_565 ?
Sn1 O1 2.0916(12) . ?
Sn1 C4 2.1744(15) . ?
Sn1 C4 2.1744(15) 2_565 ?
O1 C5 1.3053(19) . ?
O2 C5 1.2371(19) . ?
O3 C15 1.254(2) . ?
N1 C12 1.3583(19) . ?
N1 C9 1.408(2) . ?
N1 H1D 0.84(2) . ?
C4 C3 1.520(2) . ?
C4 C1 1.525(2) . ?
C4 C2 1.528(2) . ?
C7 C8 1.377(3) . ?
C7 C6 1.393(2) . ?
C7 H7 0.9300 . ?
C6 C11 1.398(2) . ?
C6 C5 1.483(2) . ?
C11 C10 1.384(2) . ?
C11 H11 0.9300 . ?
C8 C9 1.399(2) . ?
C8 H8 0.9300 . ?
C10 C9 1.396(2) . ?
C10 H10 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C16 C21 1.395(2) . ?
C16 C17 1.397(2) . ?
C16 C15 1.492(2) . ?
C12 C14 1.371(2) . ?
C12 C13 1.496(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C18 C17 1.386(2) . ?
C18 C19 1.388(3) . ?
C18 H18 0.9300 . ?
C15 C14 1.431(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C17 H17 0.9300 . ?
C21 C20 1.384(2) . ?
C21 H21 0.9300 . ?
C14 H14 0.9300 . ?
C19 C20 1.384(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 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 O1 84.00(7) 2_565 . ?
O1 Sn1 C4 101.33(5) 2_565 . ?
O1 Sn1 C4 110.05(5) . . ?
O1 Sn1 C4 110.05(5) 2_565 2_565 ?
O1 Sn1 C4 101.33(5) . 2_565 ?
C4 Sn1 C4 137.44(8) . 2_565 ?
C5 O1 Sn1 105.24(10) . . ?
C12 N1 C9 128.45(14) . . ?
C12 N1 H1D 112.9(15) . . ?
C9 N1 H1D 116.4(15) . . ?
C3 C4 C1 109.99(14) . . ?
C3 C4 C2 110.62(15) . . ?
C1 C4 C2 109.36(14) . . ?
C3 C4 Sn1 108.22(11) . . ?
C1 C4 Sn1 110.28(11) . . ?
C2 C4 Sn1 108.34(11) . . ?
C8 C7 C6 120.56(16) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C6 C11 119.07(15) . . ?
C7 C6 C5 120.01(14) . . ?
C11 C6 C5 120.89(14) . . ?
C10 C11 C6 120.75(14) . . ?
C10 C11 H11 119.6 . . ?
C6 C11 H11 119.6 . . ?
O2 C5 O1 120.61(14) . . ?
O2 C5 C6 122.85(14) . . ?
O1 C5 C6 116.53(14) . . ?
C7 C8 C9 120.29(16) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C11 C10 C9 119.72(14) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C10 C9 C8 119.59(14) . . ?
C10 C9 N1 123.51(14) . . ?
C8 C9 N1 116.84(15) . . ?
C21 C16 C17 118.96(16) . . ?
C21 C16 C15 122.03(14) . . ?
C17 C16 C15 118.96(14) . . ?
N1 C12 C14 119.64(14) . . ?
N1 C12 C13 119.85(14) . . ?
C14 C12 C13 120.50(14) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C17 C18 C19 120.22(16) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
O3 C15 C14 123.07(16) . . ?
O3 C15 C16 118.21(14) . . ?
C14 C15 C16 118.71(14) . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C18 C17 C16 120.25(16) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C20 C21 C16 120.56(16) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C12 C14 C15 124.27(15) . . ?
C12 C14 H14 117.9 . . ?
C15 C14 H14 117.9 . . ?
C20 C19 C18 119.89(17) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.11(16) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
C8 C7 C6 C11 0.5(2) . . . . ?
C8 C7 C6 C5 -177.68(14) . . . . ?
C7 C6 C11 C10 -0.7(2) . . . . ?
C5 C6 C11 C10 177.46(14) . . . . ?
Sn1 O1 C5 O2 -4.58(17) . . . . ?
Sn1 O1 C5 C6 174.53(10) . . . . ?
C7 C6 C5 O2 167.73(14) . . . . ?
C11 C6 C5 O2 -10.4(2) . . . . ?
C7 C6 C5 O1 -11.4(2) . . . . ?
C11 C6 C5 O1 170.50(13) . . . . ?
C6 C7 C8 C9 0.1(2) . . . . ?
C6 C11 C10 C9 0.3(2) . . . . ?
C11 C10 C9 C8 0.2(2) . . . . ?
C11 C10 C9 N1 -176.94(14) . . . . ?
C7 C8 C9 C10 -0.5(2) . . . . ?
C7 C8 C9 N1 176.92(14) . . . . ?
C12 N1 C9 C10 -52.9(2) . . . . ?
C12 N1 C9 C8 129.80(17) . . . . ?
C9 N1 C12 C14 -167.05(15) . . . . ?
C9 N1 C12 C13 11.5(2) . . . . ?
C21 C16 C15 O3 148.35(16) . . . . ?
C17 C16 C15 O3 -29.3(2) . . . . ?
C21 C16 C15 C14 -30.7(2) . . . . ?
C17 C16 C15 C14 151.69(16) . . . . ?
C19 C18 C17 C16 -0.7(3) . . . . ?
C21 C16 C17 C18 0.6(3) . . . . ?
C15 C16 C17 C18 178.30(16) . . . . ?
C17 C16 C21 C20 0.1(2) . . . . ?
C15 C16 C21 C20 -177.58(17) . . . . ?
N1 C12 C14 C15 -0.6(2) . . . . ?
C13 C12 C14 C15 -179.10(15) . . . . ?
O3 C15 C14 C12 -5.8(3) . . . . ?
C16 C15 C14 C12 173.19(16) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C18 C19 C20 C21 0.5(3) . . . . ?
C16 C21 C20 C19 -0.6(3) . . . . ?

_refine_diff_density_max         1.728
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.072

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1862876'
loop_
_audit_author_name
_audit_author_address
'Hari Pada Nayek'
;Indian Institute of Technology (ISM) Dhanbad
India
;
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2019-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H29 N O3 Sn'
_chemical_formula_weight         630.28

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.950(3)
_cell_length_b                   8.8804(7)
_cell_length_c                   19.9476(14)
_cell_angle_alpha                90
_cell_angle_beta                 102.196(7)
_cell_angle_gamma                90
_cell_volume                     6051.4(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2965
_cell_measurement_theta_min      2.6090
_cell_measurement_theta_max      27.2760

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             2560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.879
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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            14296
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.370
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6521
_reflns_number_gt                4728
_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       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Word 2013'
_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)+(0.0456P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6521
_refine_ls_number_parameters     396
_refine_ls_number_restraints     259
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.02074(9) 0.6934(4) 0.09944(17) 0.0450(8) Uani 1 1 d . . . . .
C2 C 0.00245(10) 0.6913(5) 0.1544(2) 0.0593(10) Uani 1 1 d . . . . .
H2 H 0.012706 0.633041 0.192672 0.071 Uiso 1 1 calc R U . . .
C3 C -0.03113(11) 0.7756(6) 0.1528(2) 0.0825(14) Uani 1 1 d . . . . .
H3 H -0.043309 0.773067 0.189930 0.099 Uiso 1 1 calc R U . . .
C4 C -0.04645(12) 0.8623(6) 0.0970(3) 0.0820(14) Uani 1 1 d . . . . .
H4 H -0.068832 0.919288 0.096465 0.098 Uiso 1 1 calc R U . . .
C5 C -0.02885(12) 0.8652(5) 0.0421(3) 0.0765(13) Uani 1 1 d . . . . .
H5 H -0.039232 0.924171 0.004060 0.092 Uiso 1 1 calc R U . . .
C6 C 0.00466(10) 0.7797(4) 0.0430(2) 0.0615(10) Uani 1 1 d . . . . .
H6 H 0.016325 0.780748 0.005233 0.074 Uiso 1 1 calc R U . . .
C7 C 0.0828(2) 0.3443(5) 0.1129(4) 0.0583(19) Uani 0.530(8) 1 d DG U P A 1
C8 C 0.0630(2) 0.2609(7) 0.1538(4) 0.079(2) Uani 0.530(8) 1 d G U P A 1
H8 H 0.044962 0.307752 0.175173 0.095 Uiso 0.530(8) 1 calc R U P A 1
C9 C 0.0700(3) 0.1073(7) 0.1626(4) 0.090(2) Uani 0.530(8) 1 d G U P A 1
H9 H 0.056734 0.051521 0.189931 0.108 Uiso 0.530(8) 1 calc R U P A 1
C10 C 0.0969(3) 0.0372(5) 0.1306(4) 0.080(2) Uani 0.530(8) 1 d G U P A 1
H10 H 0.101638 -0.065469 0.136549 0.096 Uiso 0.530(8) 1 calc R U P A 1
C11 C 0.1168(2) 0.1207(7) 0.0898(4) 0.080(2) Uani 0.530(8) 1 d G U P A 1
H11 H 0.134769 0.073769 0.068407 0.096 Uiso 0.530(8) 1 calc R U P A 1
C12 C 0.1097(2) 0.2742(7) 0.0810(4) 0.071(2) Uani 0.530(8) 1 d G U P A 1
H12 H 0.122997 0.330000 0.053648 0.085 Uiso 0.530(8) 1 calc R U P A 1
C13 C 0.09263(10) 0.6393(4) 0.00771(19) 0.0529(9) Uani 1 1 d . . . . .
C14 C 0.12507(11) 0.7272(5) 0.0068(2) 0.0653(11) Uani 1 1 d . . . . .
H14 H 0.141487 0.756223 0.047715 0.078 Uiso 1 1 calc R U . . .
C15 C 0.13310(14) 0.7720(5) -0.0549(3) 0.0863(14) Uani 1 1 d . . . . .
H15 H 0.155490 0.828680 -0.054828 0.104 Uiso 1 1 calc R U . . .
C16 C 0.10919(15) 0.7358(5) -0.1161(3) 0.0819(14) Uani 1 1 d . . . . .
H16 H 0.114537 0.771002 -0.157033 0.098 Uiso 1 1 calc R U . . .
C17 C 0.07710(15) 0.6467(6) -0.1162(2) 0.0843(14) Uani 1 1 d . . . . .
H17 H 0.060767 0.619015 -0.157449 0.101 Uiso 1 1 calc R U . . .
C18 C 0.06919(12) 0.5982(5) -0.0548(2) 0.0652(12) Uani 1 1 d . . . . .
H18 H 0.047625 0.536579 -0.055322 0.078 Uiso 1 1 calc R U . . .
C19 C 0.11185(10) 0.6588(4) 0.22899(18) 0.0461(8) Uani 1 1 d . . . . .
C20 C 0.13797(9) 0.7308(4) 0.28872(16) 0.0426(8) Uani 1 1 d . . . . .
C21 C 0.13405(10) 0.6955(4) 0.35422(18) 0.0548(9) Uani 1 1 d . . . . .
H21 H 0.114717 0.628072 0.360330 0.066 Uiso 1 1 calc R U . . .
C22 C 0.15827(10) 0.7583(4) 0.41074(18) 0.0554(9) Uani 1 1 d . . . . .
H22 H 0.155586 0.731576 0.454592 0.066 Uiso 1 1 calc R U . . .
C23 C 0.18675(10) 0.8616(4) 0.40220(18) 0.0464(8) Uani 1 1 d . . . . .
C24 C 0.18966(11) 0.9033(4) 0.3372(2) 0.0606(11) Uani 1 1 d . . . . .
H24 H 0.207891 0.975408 0.330967 0.073 Uiso 1 1 calc R U . . .
C25 C 0.16530(10) 0.8375(4) 0.28062(18) 0.0527(9) Uani 1 1 d . . . . .
H25 H 0.167469 0.865781 0.236699 0.063 Uiso 1 1 calc R U . . .
C26 C 0.27372(11) 0.9210(4) 0.4271(2) 0.0675(12) Uani 1 1 d . . . . .
H26A H 0.299903 0.956135 0.444496 0.101 Uiso 1 1 calc R U . . .
H26B H 0.273920 0.813430 0.422224 0.101 Uiso 1 1 calc R U . . .
H26C H 0.263586 0.966201 0.383220 0.101 Uiso 1 1 calc R U . . .
C27 C 0.24804(10) 0.9638(4) 0.47653(18) 0.0502(9) Uani 1 1 d . . . . .
C28 C 0.26357(10) 1.0327(4) 0.53759(19) 0.0526(9) Uani 1 1 d . . . . .
H28 H 0.290195 1.054489 0.547154 0.063 Uiso 1 1 calc R U . . .
C29 C 0.24173(11) 1.0730(4) 0.58721(18) 0.0483(9) Uani 1 1 d . . . . .
C30 C 0.26153(10) 1.1516(4) 0.65216(17) 0.0476(8) Uani 1 1 d . . . . .
C31 C 0.23889(11) 1.2388(4) 0.6868(2) 0.0597(10) Uani 1 1 d . . . . .
H31 H 0.212275 1.251167 0.668858 0.072 Uiso 1 1 calc R U . . .
C32 C 0.25611(14) 1.3071(5) 0.7481(2) 0.0743(13) Uani 1 1 d . . . . .
H32 H 0.240801 1.365019 0.771088 0.089 Uiso 1 1 calc R U . . .
C33 C 0.29490(14) 1.2913(5) 0.7753(2) 0.0767(13) Uani 1 1 d . . . . .
H33 H 0.306003 1.338313 0.816459 0.092 Uiso 1 1 calc R U . . .
C34 C 0.31785(13) 1.2051(5) 0.7415(2) 0.0739(13) Uani 1 1 d . . . . .
H34 H 0.344378 1.192392 0.760139 0.089 Uiso 1 1 calc R U . . .
C35 C 0.30108(11) 1.1383(4) 0.6801(2) 0.0600(10) Uani 1 1 d . . . . .
H35 H 0.316735 1.082793 0.656838 0.072 Uiso 1 1 calc R U . . .
N1 N 0.20988(9) 0.9254(3) 0.46229(17) 0.0549(8) Uani 1 1 d . . . . .
O1 O 0.11917(6) 0.6829(3) 0.16860(12) 0.0511(6) Uani 1 1 d . . . . .
O2 O 0.08361(8) 0.5819(3) 0.23572(14) 0.0607(7) Uani 1 1 d . . . . .
O3 O 0.20584(7) 1.0449(3) 0.58021(14) 0.0654(8) Uani 1 1 d . . . . .
Sn1 Sn 0.07410(2) 0.57717(3) 0.09927(2) 0.04635(11) Uani 1 1 d D . . . .
H1 H 0.1973(11) 0.947(4) 0.499(2) 0.074(13) Uiso 1 1 d . . . . .
C7A C 0.0744(3) 0.3391(6) 0.1202(5) 0.064(2) Uani 0.470(8) 1 d DG U P A 2
C8A C 0.0466(2) 0.2813(7) 0.1537(5) 0.080(2) Uani 0.470(8) 1 d G U P A 2
H8A H 0.027201 0.343767 0.163888 0.096 Uiso 0.470(8) 1 calc R U P A 2
C9A C 0.0477(3) 0.1301(8) 0.1720(4) 0.092(3) Uani 0.470(8) 1 d G U P A 2
H9A H 0.029025 0.091385 0.194442 0.111 Uiso 0.470(8) 1 calc R U P A 2
C10A C 0.0766(3) 0.0367(5) 0.1568(5) 0.085(3) Uani 0.470(8) 1 d G U P A 2
H10A H 0.077311 -0.064510 0.169049 0.102 Uiso 0.470(8) 1 calc R U P A 2
C11A C 0.1044(2) 0.0945(7) 0.1233(5) 0.083(2) Uani 0.470(8) 1 d G U P A 2
H11A H 0.123774 0.031977 0.113102 0.100 Uiso 0.470(8) 1 calc R U P A 2
C12A C 0.1033(2) 0.2457(8) 0.1050(5) 0.077(2) Uani 0.470(8) 1 d G U P A 2
H12A H 0.121950 0.284360 0.082547 0.092 Uiso 0.470(8) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.379(5) . ?
C1 C2 1.380(5) . ?
C1 Sn1 2.132(3) . ?
C2 C3 1.387(5) . ?
C3 C4 1.365(6) . ?
C4 C5 1.366(6) . ?
C5 C6 1.393(5) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C7 Sn1 2.100(4) . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C13 C14 1.380(5) . ?
C13 C18 1.388(5) . ?
C13 Sn1 2.135(4) . ?
C14 C15 1.377(6) . ?
C15 C16 1.364(6) . ?
C16 C17 1.372(6) . ?
C17 C18 1.380(6) . ?
C19 O2 1.231(4) . ?
C19 O1 1.301(4) . ?
C19 C20 1.484(4) . ?
C20 C25 1.378(5) . ?
C20 C21 1.378(5) . ?
C21 C22 1.377(4) . ?
C22 C23 1.390(5) . ?
C23 C24 1.373(5) . ?
C23 N1 1.415(4) . ?
C24 C25 1.390(5) . ?
C26 C27 1.515(5) . ?
C27 N1 1.348(4) . ?
C27 C28 1.369(5) . ?
C28 C29 1.418(5) . ?
C29 O3 1.257(4) . ?
C29 C30 1.505(5) . ?
C30 C35 1.382(5) . ?
C30 C31 1.391(5) . ?
C31 C32 1.383(5) . ?
C32 C33 1.357(5) . ?
C33 C34 1.383(6) . ?
C34 C35 1.376(5) . ?
O1 Sn1 2.087(2) . ?
Sn1 C7A 2.155(4) . ?
C7A C8A 1.3900 . ?
C7A C12A 1.3900 . ?
C8A C9A 1.3900 . ?
C9A C10A 1.3900 . ?
C10A C11A 1.3900 . ?
C11A C12A 1.3900 . ?

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 C1 C2 118.5(3) . . ?
C6 C1 Sn1 118.3(3) . . ?
C2 C1 Sn1 123.2(3) . . ?
C1 C2 C3 120.4(4) . . ?
C4 C3 C2 120.5(4) . . ?
C3 C4 C5 119.9(4) . . ?
C4 C5 C6 119.9(4) . . ?
C1 C6 C5 120.7(4) . . ?
C8 C7 C12 120.0 . . ?
C8 C7 Sn1 121.6(4) . . ?
C12 C7 Sn1 118.4(4) . . ?
C7 C8 C9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C14 C13 C18 117.8(4) . . ?
C14 C13 Sn1 123.8(3) . . ?
C18 C13 Sn1 118.2(3) . . ?
C15 C14 C13 119.9(4) . . ?
C16 C15 C14 121.9(4) . . ?
C15 C16 C17 118.9(5) . . ?
C16 C17 C18 119.7(4) . . ?
C17 C18 C13 121.6(4) . . ?
O2 C19 O1 120.8(3) . . ?
O2 C19 C20 121.5(3) . . ?
O1 C19 C20 117.7(3) . . ?
C25 C20 C21 118.5(3) . . ?
C25 C20 C19 121.7(3) . . ?
C21 C20 C19 119.7(3) . . ?
C22 C21 C20 121.1(3) . . ?
C21 C22 C23 119.9(3) . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 N1 123.3(3) . . ?
C22 C23 N1 117.1(3) . . ?
C23 C24 C25 119.9(3) . . ?
C20 C25 C24 121.0(3) . . ?
N1 C27 C28 119.3(3) . . ?
N1 C27 C26 119.7(3) . . ?
C28 C27 C26 120.9(3) . . ?
C27 C28 C29 124.3(3) . . ?
O3 C29 C28 122.9(3) . . ?
O3 C29 C30 117.0(3) . . ?
C28 C29 C30 120.0(3) . . ?
C35 C30 C31 118.2(3) . . ?
C35 C30 C29 123.1(3) . . ?
C31 C30 C29 118.6(3) . . ?
C32 C31 C30 119.8(4) . . ?
C33 C32 C31 121.3(4) . . ?
C32 C33 C34 119.7(4) . . ?
C35 C34 C33 119.4(4) . . ?
C34 C35 C30 121.6(4) . . ?
C27 N1 C23 130.0(3) . . ?
C19 O1 Sn1 105.7(2) . . ?
O1 Sn1 C7 106.8(2) . . ?
O1 Sn1 C1 108.61(11) . . ?
C7 Sn1 C1 125.4(2) . . ?
O1 Sn1 C13 97.34(12) . . ?
C7 Sn1 C13 107.7(2) . . ?
C1 Sn1 C13 107.45(13) . . ?
O1 Sn1 C7A 109.9(3) . . ?
C1 Sn1 C7A 116.3(3) . . ?
C13 Sn1 C7A 115.4(3) . . ?
C8A C7A C12A 120.0 . . ?
C8A C7A Sn1 118.7(4) . . ?
C12A C7A Sn1 121.1(4) . . ?
C9A C8A C7A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C11A C12A C7A 120.0 . . ?

_refine_diff_density_max         1.292
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1862875'
loop_
_audit_author_name
_audit_author_address
'Hari Pada Nayek'
;Indian Institute of Technology (ISM) Dhanbad
India
;
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2019-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H128 N4 O14 Sn4'
_chemical_formula_weight         2084.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4406(3)
_cell_length_b                   13.4384(5)
_cell_length_c                   17.7025(5)
_cell_angle_alpha                78.369(3)
_cell_angle_beta                 74.699(2)
_cell_angle_gamma                68.198(3)
_cell_volume                     2421.02(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    35969
_cell_measurement_theta_min      2.503
_cell_measurement_theta_max      26.998

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.082
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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            35954
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.952
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10506
_reflns_number_gt                8252
_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       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_structure_solution    'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Word 2013'
_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)+(0.0312P)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         10506
_refine_ls_number_parameters     612
_refine_ls_number_restraints     283
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.052
_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
C1 C 1.3758(3) 0.2877(3) 0.36852(17) 0.0340(7) Uani 1 1 d . . . . .
H1A H 1.362033 0.312491 0.315146 0.041 Uiso 1 1 calc R U . . .
H1B H 1.392894 0.343558 0.386491 0.041 Uiso 1 1 calc R U . . .
C2 C 1.4930(3) 0.1865(3) 0.36712(19) 0.0396(8) Uani 1 1 d . . . . .
H2A H 1.474538 0.129206 0.352114 0.048 Uiso 1 1 calc R U . . .
H2B H 1.510586 0.164188 0.419769 0.048 Uiso 1 1 calc R U . . .
C3 C 1.6122(3) 0.2022(3) 0.3101(2) 0.0565(11) Uani 1 1 d D . . . .
H3AA H 1.624882 0.265087 0.320791 0.068 Uiso 0.80(4) 1 calc R U P A 1
H3AB H 1.599226 0.215113 0.256519 0.068 Uiso 0.80(4) 1 calc R U P A 1
H3BC H 1.649670 0.237758 0.334919 0.068 Uiso 0.20(4) 1 calc R U P A 2
H3BD H 1.586930 0.248970 0.263514 0.068 Uiso 0.20(4) 1 calc R U P A 2
C4 C 1.7329(8) 0.1030(7) 0.3177(11) 0.082(4) Uani 0.80(4) 1 d D . P A 1
H4A H 1.739481 0.084145 0.372066 0.124 Uiso 0.80(4) 1 calc R U P A 1
H4B H 1.807863 0.119362 0.287282 0.124 Uiso 0.80(4) 1 calc R U P A 1
H4C H 1.726898 0.043551 0.298509 0.124 Uiso 0.80(4) 1 calc R U P A 1
C5 C 1.1303(3) 0.1388(3) 0.48976(17) 0.0353(7) Uani 1 1 d . . . . .
H5A H 1.072507 0.140307 0.457762 0.042 Uiso 1 1 calc R U . . .
H5B H 1.201439 0.071240 0.484748 0.042 Uiso 1 1 calc R U . . .
C6 C 1.0583(3) 0.1389(3) 0.57577(17) 0.0353(7) Uani 1 1 d . . . . .
H6A H 0.998698 0.211047 0.584266 0.042 Uiso 1 1 calc R U . . .
H6B H 1.119489 0.119918 0.609579 0.042 Uiso 1 1 calc R U . . .
C7 C 0.9834(3) 0.0595(3) 0.59895(19) 0.0464(9) Uani 1 1 d . . . . .
H7A H 0.925338 0.076621 0.563343 0.056 Uiso 1 1 calc R U . . .
H7B H 1.043795 -0.012876 0.592295 0.056 Uiso 1 1 calc R U . . .
C8 C 0.9060(3) 0.0609(3) 0.6832(2) 0.0556(10) Uani 1 1 d . . . . .
H8A H 0.861830 0.009702 0.693739 0.083 Uiso 1 1 calc R U . . .
H8B H 0.962944 0.042245 0.719017 0.083 Uiso 1 1 calc R U . . .
H8C H 0.844379 0.131824 0.690038 0.083 Uiso 1 1 calc R U . . .
C9 C 0.9949(3) 0.5858(3) 0.32620(17) 0.0359(7) Uani 1 1 d . . . . .
H9A H 0.978753 0.561956 0.282940 0.043 Uiso 1 1 calc R U . . .
H9B H 0.946787 0.662353 0.326138 0.043 Uiso 1 1 calc R U . . .
C10 C 1.1357(3) 0.5712(3) 0.30973(17) 0.0406(8) Uani 1 1 d . . . . .
H10A H 1.185462 0.496714 0.301140 0.049 Uiso 1 1 calc R U . . .
H10B H 1.155564 0.585567 0.355554 0.049 Uiso 1 1 calc R U . . .
C11 C 1.1755(3) 0.6448(3) 0.23821(19) 0.0479(9) Uani 1 1 d . . . . .
H11A H 1.159621 0.627476 0.192060 0.057 Uiso 1 1 calc R U . . .
H11B H 1.121747 0.718839 0.245630 0.057 Uiso 1 1 calc R U . . .
C12 C 1.3147(3) 0.6365(3) 0.2228(2) 0.0620(11) Uani 1 1 d . . . . .
H12A H 1.332793 0.684997 0.177054 0.093 Uiso 1 1 calc R U . . .
H12B H 1.330950 0.655432 0.267571 0.093 Uiso 1 1 calc R U . . .
H12C H 1.368867 0.563962 0.213940 0.093 Uiso 1 1 calc R U . . .
C13 C 0.8250(3) 0.3898(3) 0.47960(18) 0.0337(7) Uani 1 1 d D U . . .
H13A H 0.833536 0.350968 0.436718 0.040 Uiso 0.759(8) 1 calc R U P B 1
H13B H 0.871423 0.338012 0.517482 0.040 Uiso 0.759(8) 1 calc R U P B 1
H13C H 0.880782 0.323196 0.457871 0.040 Uiso 0.241(8) 1 calc R U P B 2
H13D H 0.822285 0.376297 0.535866 0.040 Uiso 0.241(8) 1 calc R U P B 2
C14 C 0.6867(3) 0.4279(4) 0.5185(3) 0.0404(13) Uani 0.759(8) 1 d D U P B 1
H14A H 0.636842 0.472956 0.479932 0.048 Uiso 0.759(8) 1 calc R U P B 1
H14B H 0.674700 0.471748 0.559126 0.048 Uiso 0.759(8) 1 calc R U P B 1
C15 C 0.6370(5) 0.3353(4) 0.5553(4) 0.0514(14) Uani 0.759(8) 1 d D U P B 1
H15A H 0.687654 0.290262 0.593514 0.062 Uiso 0.759(8) 1 calc R U P B 1
H15B H 0.548737 0.364465 0.583479 0.062 Uiso 0.759(8) 1 calc R U P B 1
C16 C 0.6414(8) 0.2663(8) 0.4970(4) 0.081(2) Uani 0.759(8) 1 d D U P B 1
H16A H 0.590354 0.309791 0.459398 0.121 Uiso 0.759(8) 1 calc R U P B 1
H16B H 0.607943 0.209994 0.524246 0.121 Uiso 0.759(8) 1 calc R U P B 1
H16C H 0.728860 0.234812 0.470103 0.121 Uiso 0.759(8) 1 calc R U P B 1
C17 C 1.1108(3) 0.2638(3) 0.30469(17) 0.0347(4) Uani 1 1 d . . . . .
C18 C 1.0175(3) 0.2845(2) 0.25314(16) 0.0297(7) Uani 1 1 d . . . . .
C19 C 0.8993(3) 0.3668(3) 0.26340(17) 0.0374(8) Uani 1 1 d . . . . .
H19 H 0.879189 0.412717 0.301311 0.045 Uiso 1 1 calc R U . . .
C20 C 0.8115(3) 0.3817(3) 0.21874(18) 0.0398(8) Uani 1 1 d . . . . .
H20 H 0.732403 0.436734 0.227323 0.048 Uiso 1 1 calc R U . . .
C21 C 0.8392(3) 0.3154(3) 0.16077(17) 0.0352(7) Uani 1 1 d . . . . .
C22 C 0.9588(3) 0.2328(3) 0.14962(17) 0.0356(7) Uani 1 1 d . . . . .
H22 H 0.979965 0.187846 0.110892 0.043 Uiso 1 1 calc R U . . .
C23 C 1.0449(3) 0.2179(3) 0.19549(16) 0.0332(7) Uani 1 1 d . . . . .
H23 H 1.123366 0.161984 0.187862 0.040 Uiso 1 1 calc R U . . .
C24 C 0.8710(3) 0.2854(3) -0.00973(18) 0.0457(9) Uani 1 1 d . . . . .
H24A H 0.857197 0.278495 -0.059321 0.069 Uiso 1 1 calc R U . . .
H24B H 0.910213 0.339635 -0.017126 0.069 Uiso 1 1 calc R U . . .
H24C H 0.926671 0.217665 0.010532 0.069 Uiso 1 1 calc R U . . .
C25 C 0.7444(3) 0.3175(3) 0.04768(17) 0.0336(7) Uani 1 1 d . . . . .
C26 C 0.6319(3) 0.3359(3) 0.02450(17) 0.0343(7) Uani 1 1 d . . . . .
H26 H 0.637816 0.324755 -0.026751 0.041 Uiso 1 1 calc R U . . .
C27 C 0.5070(3) 0.3707(3) 0.07341(17) 0.0345(7) Uani 1 1 d . . . . .
C28 C 0.3907(3) 0.3854(2) 0.04256(17) 0.0324(7) Uani 1 1 d . . . . .
C29 C 0.2732(3) 0.4023(3) 0.09598(19) 0.0419(8) Uani 1 1 d . . . . .
H29 H 0.268264 0.405119 0.148835 0.050 Uiso 1 1 calc R U . . .
C30 C 0.1629(3) 0.4151(3) 0.0699(2) 0.0466(9) Uani 1 1 d . . . . .
H30 H 0.084610 0.425950 0.105614 0.056 Uiso 1 1 calc R U . . .
C31 C 0.1689(3) 0.4117(3) -0.0079(2) 0.0434(8) Uani 1 1 d . . . . .
H31 H 0.095220 0.419720 -0.024800 0.052 Uiso 1 1 calc R U . . .
C32 C 0.2846(3) 0.3963(3) -0.0610(2) 0.0468(9) Uani 1 1 d . . . . .
H32 H 0.288895 0.394417 -0.113909 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3946(3) 0.3837(3) -0.03576(18) 0.0413(8) Uani 1 1 d . . . . .
H33 H 0.472143 0.374028 -0.072114 0.050 Uiso 1 1 calc R U . . .
C34 C 0.6837(3) 0.7238(2) 0.40982(17) 0.0289(7) Uani 1 1 d . . . . .
C35 C 0.6085(2) 0.7828(2) 0.34831(16) 0.0279(7) Uani 1 1 d . . . . .
C36 C 0.5419(3) 0.8923(3) 0.34643(17) 0.0331(7) Uani 1 1 d . . . . .
H36 H 0.544628 0.929705 0.384419 0.040 Uiso 1 1 calc R U . . .
C37 C 0.4711(3) 0.9476(3) 0.28909(17) 0.0346(7) Uani 1 1 d . . . . .
H37 H 0.424139 1.020811 0.289966 0.042 Uiso 1 1 calc R U . . .
C38 C 0.4705(3) 0.8934(3) 0.23047(16) 0.0310(7) Uani 1 1 d . . . . .
C39 C 0.5328(3) 0.7828(3) 0.23335(17) 0.0345(7) Uani 1 1 d . . . . .
H39 H 0.528995 0.745425 0.195715 0.041 Uiso 1 1 calc R U . . .
C40 C 0.6004(3) 0.7280(3) 0.29172(17) 0.0336(7) Uani 1 1 d . . . . .
H40 H 0.641058 0.653690 0.293447 0.040 Uiso 1 1 calc R U . . .
C41 C 0.4652(3) 1.1097(3) 0.14100(19) 0.0424(8) Uani 1 1 d . . . . .
H41A H 0.484515 1.156245 0.094270 0.064 Uiso 1 1 calc R U . . .
H41B H 0.543438 1.064950 0.157899 0.064 Uiso 1 1 calc R U . . .
H41C H 0.408487 1.152634 0.181973 0.064 Uiso 1 1 calc R U . . .
C42 C 0.4020(3) 1.0408(2) 0.12381(17) 0.0308(7) Uani 1 1 d . . . . .
C43 C 0.3391(3) 1.0723(3) 0.06158(16) 0.0335(7) Uani 1 1 d . . . . .
H43 H 0.334889 1.139002 0.032530 0.040 Uiso 1 1 calc R U . . .
C44 C 0.2809(3) 1.0096(3) 0.03936(18) 0.0368(8) Uani 1 1 d D . . . .
C45 C 0.2082(5) 1.0491(5) -0.0274(3) 0.040(2) Uani 0.497(5) 1 d DG U P C 1
C50A C 0.1197(6) 1.0036(4) -0.0321(3) 0.0516(17) Uani 0.497(5) 1 d G U P C 1
H50A H 0.099840 0.952062 0.007788 0.062 Uiso 0.497(5) 1 calc R U P C 1
C49A C 0.0608(6) 1.0351(5) -0.0965(3) 0.0577(17) Uani 0.497(5) 1 d G U P C 1
H49A H 0.001555 1.004627 -0.099715 0.069 Uiso 0.497(5) 1 calc R U P C 1
C48 C 0.0904(5) 1.1121(5) -0.1562(3) 0.0523(19) Uani 0.497(5) 1 d G U P C 1
H48 H 0.051010 1.133142 -0.199300 0.063 Uiso 0.497(5) 1 calc R U P C 1
C47 C 0.1789(6) 1.1576(5) -0.1515(3) 0.0400(18) Uani 0.497(5) 1 d G U P C 1
H47 H 0.198750 1.209091 -0.191383 0.048 Uiso 0.497(5) 1 calc R U P C 1
C46 C 0.2378(5) 1.1261(5) -0.0871(4) 0.0357(17) Uani 0.497(5) 1 d G U P C 1
H46 H 0.297036 1.156526 -0.083881 0.043 Uiso 0.497(5) 1 calc R U P C 1
N1 N 0.7411(2) 0.3318(2) 0.12113(14) 0.0358(6) Uani 1 1 d . . . . .
H1 H 0.664639 0.355461 0.149156 0.043 Uiso 1 1 calc R U . . .
N2 N 0.4066(2) 0.9452(2) 0.16780(14) 0.0351(6) Uani 1 1 d . . . . .
H2 H 0.364663 0.911196 0.155877 0.042 Uiso 1 1 calc R U . . .
O1 O 1.08049(17) 0.33143(16) 0.35546(11) 0.0302(5) Uani 1 1 d . . . . .
O2 O 1.21067(18) 0.18452(17) 0.29983(11) 0.0347(4) Uani 1 1 d . . . . .
O3 O 0.4895(2) 0.3887(2) 0.14292(12) 0.0467(6) Uani 1 1 d . . . . .
O4 O 1.08853(16) 0.41079(16) 0.48037(11) 0.0271(4) Uani 1 1 d . . . . .
O5 O 1.29510(18) 0.22196(16) 0.54802(11) 0.0327(5) Uani 1 1 d . . . . .
O6 O 0.72661(18) 0.62178(17) 0.41510(12) 0.0350(5) Uani 1 1 d . . . . .
O7 O 0.2781(2) 0.9197(2) 0.07563(14) 0.0543(7) Uani 1 1 d . . . . .
Sn1 Sn 1.20463(2) 0.26745(2) 0.44171(2) 0.02615(7) Uani 1 1 d . . . . .
Sn2 Sn 0.91991(2) 0.50443(2) 0.43342(2) 0.02407(7) Uani 1 1 d . . . . .
C45A C 0.2332(5) 1.0498(5) -0.0375(2) 0.0311(16) Uani 0.503(5) 1 d DG U P C 2
C50B C 0.2055(5) 0.9760(4) -0.0686(3) 0.0491(16) Uani 0.503(5) 1 d G U P C 2
H50B H 0.220017 0.905834 -0.043731 0.059 Uiso 0.503(5) 1 calc R U P C 2
C49B C 0.1562(6) 1.0071(4) -0.1368(3) 0.0561(16) Uani 0.503(5) 1 d G U P C 2
H49B H 0.137622 0.957693 -0.157552 0.067 Uiso 0.503(5) 1 calc R U P C 2
C48A C 0.1345(5) 1.1119(5) -0.1739(2) 0.0451(18) Uani 0.503(5) 1 d G U P C 2
H48A H 0.101447 1.132721 -0.219488 0.054 Uiso 0.503(5) 1 calc R U P C 2
C47A C 0.1622(6) 1.1857(3) -0.1428(3) 0.0417(19) Uani 0.503(5) 1 d G U P C 2
H47A H 0.147667 1.255891 -0.167605 0.050 Uiso 0.503(5) 1 calc R U P C 2
C46A C 0.2115(6) 1.1547(4) -0.0746(4) 0.0337(17) Uani 0.503(5) 1 d G U P C 2
H46A H 0.230063 1.204033 -0.053784 0.040 Uiso 0.503(5) 1 calc R U P C 2
C14A C 0.6919(10) 0.4078(14) 0.4695(12) 0.055(3) Uani 0.241(8) 1 d D U P B 2
H14C H 0.696262 0.408404 0.413970 0.066 Uiso 0.241(8) 1 calc R U P B 2
H14D H 0.637361 0.479110 0.483632 0.066 Uiso 0.241(8) 1 calc R U P B 2
C15A C 0.6252(16) 0.3281(12) 0.5157(15) 0.054(3) Uani 0.241(8) 1 d D U P B 2
H15C H 0.605999 0.335852 0.571350 0.065 Uiso 0.241(8) 1 calc R U P B 2
H15D H 0.544086 0.346096 0.499827 0.065 Uiso 0.241(8) 1 calc R U P B 2
C16A C 0.704(2) 0.2121(14) 0.5037(16) 0.071(5) Uani 0.241(8) 1 d D U P B 2
H16D H 0.748064 0.207815 0.449553 0.107 Uiso 0.241(8) 1 calc R U P B 2
H16E H 0.648446 0.169683 0.517058 0.107 Uiso 0.241(8) 1 calc R U P B 2
H16F H 0.766009 0.184913 0.536919 0.107 Uiso 0.241(8) 1 calc R U P B 2
C4A C 1.714(4) 0.095(2) 0.285(3) 0.082(4) Uani 0.20(4) 1 d D . P A 2
H4AA H 1.743486 0.050113 0.330574 0.124 Uiso 0.20(4) 1 calc R U P A 2
H4AB H 1.785980 0.109574 0.247916 0.124 Uiso 0.20(4) 1 calc R U P A 2
H4AC H 1.677671 0.059121 0.261052 0.124 Uiso 0.20(4) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.513(4) . ?
C1 Sn1 2.122(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.525(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.536(6) . ?
C3 C4A 1.538(11) . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.528(4) . ?
C5 Sn1 2.134(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.535(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.520(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.502(4) . ?
C9 Sn2 2.130(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.522(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.508(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.486(4) . ?
C13 C14A 1.505(7) . ?
C13 Sn2 2.118(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C14 C15 1.517(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.500(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O2 1.236(3) . ?
C17 O1 1.298(4) . ?
C17 C18 1.497(4) . ?
C18 C19 1.387(4) . ?
C18 C23 1.390(4) . ?
C19 C20 1.371(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.390(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.400(4) . ?
C21 N1 1.404(4) . ?
C22 C23 1.371(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.501(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N1 1.341(4) . ?
C25 C26 1.374(4) . ?
C26 C27 1.422(4) . ?
C26 H26 0.9300 . ?
C27 O3 1.251(3) . ?
C27 C28 1.502(4) . ?
C28 C33 1.380(4) . ?
C28 C29 1.393(4) . ?
C29 C30 1.397(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.369(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.377(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.386(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 O5 1.262(3) 2_766 ?
C34 O6 1.266(3) . ?
C34 C35 1.481(4) . ?
C35 C36 1.382(4) . ?
C35 C40 1.397(4) . ?
C36 C37 1.386(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.386(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.386(4) . ?
C38 N2 1.410(3) . ?
C39 C40 1.378(4) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.484(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 N2 1.351(4) . ?
C42 C43 1.384(4) . ?
C43 C44 1.414(4) . ?
C43 H43 0.9300 . ?
C44 O7 1.255(4) . ?
C44 C45 1.519(5) . ?
C44 C45A 1.522(5) . ?
C45 C50A 1.3900 . ?
C45 C46 1.3900 . ?
C50A C49A 1.3900 . ?
C50A H50A 0.9300 . ?
C49A C48 1.3900 . ?
C49A H49A 0.9300 . ?
C48 C47 1.3900 . ?
C48 H48 0.9300 . ?
C47 C46 1.3900 . ?
C47 H47 0.9300 . ?
C46 H46 0.9300 . ?
N1 H1 0.8600 . ?
N2 H2 0.8600 . ?
O1 Sn1 2.1900(18) . ?
O4 Sn1 2.0235(19) . ?
O4 Sn2 2.0441(19) 2_766 ?
O4 Sn2 2.1487(17) . ?
O5 Sn1 2.2541(19) . ?
O6 Sn2 2.2504(19) . ?
C45A C50B 1.3900 . ?
C45A C46A 1.3900 . ?
C50B C49B 1.3900 . ?
C50B H50B 0.9300 . ?
C49B C48A 1.3900 . ?
C49B H49B 0.9300 . ?
C48A C47A 1.3900 . ?
C48A H48A 0.9300 . ?
C47A C46A 1.3900 . ?
C47A H47A 0.9300 . ?
C46A H46A 0.9300 . ?
C14A C15A 1.523(10) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C15A C16A 1.510(11) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 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
C2 C1 Sn1 114.2(2) . . ?
C2 C1 H1A 108.7 . . ?
Sn1 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
Sn1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 C3 112.8(3) . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 C4 111.5(4) . . ?
C2 C3 C4A 112.7(17) . . ?
C2 C3 H3AA 109.3 . . ?
C4 C3 H3AA 109.3 . . ?
C2 C3 H3AB 109.3 . . ?
C4 C3 H3AB 109.3 . . ?
H3AA C3 H3AB 108.0 . . ?
C2 C3 H3BC 109.0 . . ?
C4A C3 H3BC 109.0 . . ?
C2 C3 H3BD 109.0 . . ?
C4A C3 H3BD 109.0 . . ?
H3BC C3 H3BD 107.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Sn1 116.7(2) . . ?
C6 C5 H5A 108.1 . . ?
Sn1 C5 H5A 108.1 . . ?
C6 C5 H5B 108.1 . . ?
Sn1 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C5 C6 C7 112.4(3) . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 C6 113.8(3) . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Sn2 116.9(2) . . ?
C10 C9 H9A 108.1 . . ?
Sn2 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
Sn2 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C9 C10 C11 112.8(3) . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C10 114.1(3) . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 Sn2 118.9(3) . . ?
C14A C13 Sn2 122.8(6) . . ?
C14 C13 H13A 107.6 . . ?
Sn2 C13 H13A 107.6 . . ?
C14 C13 H13B 107.6 . . ?
Sn2 C13 H13B 107.6 . . ?
H13A C13 H13B 107.0 . . ?
C14A C13 H13C 106.6 . . ?
Sn2 C13 H13C 106.6 . . ?
C14A C13 H13D 106.6 . . ?
Sn2 C13 H13D 106.6 . . ?
H13C C13 H13D 106.6 . . ?
C13 C14 C15 112.3(4) . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 114.0(5) . . ?
C16 C15 H15A 108.7 . . ?
C14 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 O1 121.9(3) . . ?
O2 C17 C18 121.2(3) . . ?
O1 C17 C18 116.9(3) . . ?
C19 C18 C23 117.9(3) . . ?
C19 C18 C17 121.6(3) . . ?
C23 C18 C17 120.4(3) . . ?
C20 C19 C18 121.3(3) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 118.2(3) . . ?
C20 C21 N1 117.1(3) . . ?
C22 C21 N1 124.5(3) . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C18 121.5(3) . . ?
C22 C23 H23 119.3 . . ?
C18 C23 H23 119.3 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 120.0(3) . . ?
N1 C25 C24 119.6(3) . . ?
C26 C25 C24 120.3(3) . . ?
C25 C26 C27 124.6(3) . . ?
C25 C26 H26 117.7 . . ?
C27 C26 H26 117.7 . . ?
O3 C27 C26 122.3(3) . . ?
O3 C27 C28 117.7(3) . . ?
C26 C27 C28 120.1(3) . . ?
C33 C28 C29 118.8(3) . . ?
C33 C28 C27 123.2(3) . . ?
C29 C28 C27 118.0(3) . . ?
C28 C29 C30 119.8(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 119.7(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 120.1(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 120.9(3) . . ?
C28 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
O5 C34 O6 123.9(3) 2_766 . ?
O5 C34 C35 118.3(3) 2_766 . ?
O6 C34 C35 117.8(3) . . ?
C36 C35 C40 118.2(3) . . ?
C36 C35 C34 121.2(3) . . ?
C40 C35 C34 120.5(3) . . ?
C35 C36 C37 121.4(3) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C38 C37 C36 119.7(3) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C39 C38 C37 119.5(3) . . ?
C39 C38 N2 117.5(3) . . ?
C37 C38 N2 123.0(3) . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C35 120.8(3) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N2 C42 C43 118.8(3) . . ?
N2 C42 C41 120.6(3) . . ?
C43 C42 C41 120.6(3) . . ?
C42 C43 C44 124.1(3) . . ?
C42 C43 H43 117.9 . . ?
C44 C43 H43 117.9 . . ?
O7 C44 C43 123.2(3) . . ?
O7 C44 C45 114.2(4) . . ?
C43 C44 C45 122.5(4) . . ?
O7 C44 C45A 119.8(3) . . ?
C43 C44 C45A 116.6(3) . . ?
C50A C45 C46 120.0 . . ?
C50A C45 C44 120.7(4) . . ?
C46 C45 C44 119.2(4) . . ?
C49A C50A C45 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C45 C50A H50A 120.0 . . ?
C50A C49A C48 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C48 C49A H49A 120.0 . . ?
C49A C48 C47 120.0 . . ?
C49A C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C25 N1 C21 131.9(3) . . ?
C25 N1 H1 114.0 . . ?
C21 N1 H1 114.0 . . ?
C42 N2 C38 129.2(3) . . ?
C42 N2 H2 115.4 . . ?
C38 N2 H2 115.4 . . ?
C17 O1 Sn1 110.79(18) . . ?
Sn1 O4 Sn2 135.18(9) . 2_766 ?
Sn1 O4 Sn2 120.56(9) . . ?
Sn2 O4 Sn2 104.09(8) 2_766 . ?
C34 O5 Sn1 133.12(19) 2_766 . ?
C34 O6 Sn2 130.30(18) . . ?
O4 Sn1 C1 108.38(10) . . ?
O4 Sn1 C5 113.67(10) . . ?
C1 Sn1 C5 137.79(12) . . ?
O4 Sn1 O1 78.78(7) . . ?
C1 Sn1 O1 98.64(10) . . ?
C5 Sn1 O1 92.86(10) . . ?
O4 Sn1 O5 90.61(7) . . ?
C1 Sn1 O5 90.44(10) . . ?
C5 Sn1 O5 85.78(10) . . ?
O1 Sn1 O5 167.76(7) . . ?
O4 Sn2 C13 110.99(10) 2_766 . ?
O4 Sn2 C9 104.85(11) 2_766 . ?
C13 Sn2 C9 142.97(12) . . ?
O4 Sn2 O4 75.91(8) 2_766 . ?
C13 Sn2 O4 94.53(10) . . ?
C9 Sn2 O4 103.00(9) . . ?
O4 Sn2 O6 89.36(7) 2_766 . ?
C13 Sn2 O6 86.25(9) . . ?
C9 Sn2 O6 85.14(10) . . ?
O4 Sn2 O6 164.52(7) . . ?
C50B C45A C46A 120.0 . . ?
C50B C45A C44 116.0(4) . . ?
C46A C45A C44 123.9(4) . . ?
C45A C50B C49B 120.0 . . ?
C45A C50B H50B 120.0 . . ?
C49B C50B H50B 120.0 . . ?
C48A C49B C50B 120.0 . . ?
C48A C49B H49B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C49B C48A C47A 120.0 . . ?
C49B C48A H48A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C13 C14A C15A 118.2(12) . . ?
C13 C14A H14C 107.8 . . ?
C15A C14A H14C 107.8 . . ?
C13 C14A H14D 107.8 . . ?
C15A C14A H14D 107.8 . . ?
H14C C14A H14D 107.1 . . ?
C16A C15A C14A 113.5(15) . . ?
C16A C15A H15C 108.9 . . ?
C14A C15A H15C 108.9 . . ?
C16A C15A H15D 108.9 . . ?
C14A C15A H15D 108.9 . . ?
H15C C15A H15D 107.7 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C3 C4A H4AA 109.5 . . ?
C3 C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3 C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 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 C1 C2 C3 176.4(2) . . . . ?
C1 C2 C3 C4 172.7(10) . . . . ?
C1 C2 C3 C4A -159(3) . . . . ?
Sn1 C5 C6 C7 167.1(2) . . . . ?
C5 C6 C7 C8 -177.5(3) . . . . ?
Sn2 C9 C10 C11 -171.7(2) . . . . ?
C9 C10 C11 C12 176.7(3) . . . . ?
Sn2 C13 C14 C15 -174.3(3) . . . . ?
C13 C14 C15 C16 -63.1(7) . . . . ?
O2 C17 C18 C19 173.4(3) . . . . ?
O1 C17 C18 C19 -5.2(4) . . . . ?
O2 C17 C18 C23 -3.6(5) . . . . ?
O1 C17 C18 C23 177.8(3) . . . . ?
C23 C18 C19 C20 0.6(5) . . . . ?
C17 C18 C19 C20 -176.5(3) . . . . ?
C18 C19 C20 C21 -1.0(5) . . . . ?
C19 C20 C21 C22 0.4(5) . . . . ?
C19 C20 C21 N1 176.1(3) . . . . ?
C20 C21 C22 C23 0.6(5) . . . . ?
N1 C21 C22 C23 -174.8(3) . . . . ?
C21 C22 C23 C18 -1.0(5) . . . . ?
C19 C18 C23 C22 0.4(5) . . . . ?
C17 C18 C23 C22 177.5(3) . . . . ?
N1 C25 C26 C27 0.4(5) . . . . ?
C24 C25 C26 C27 -177.4(3) . . . . ?
C25 C26 C27 O3 0.6(5) . . . . ?
C25 C26 C27 C28 -178.3(3) . . . . ?
O3 C27 C28 C33 170.2(3) . . . . ?
C26 C27 C28 C33 -10.8(5) . . . . ?
O3 C27 C28 C29 -9.3(4) . . . . ?
C26 C27 C28 C29 169.7(3) . . . . ?
C33 C28 C29 C30 1.3(5) . . . . ?
C27 C28 C29 C30 -179.3(3) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C29 C30 C31 C32 -0.5(6) . . . . ?
C30 C31 C32 C33 0.4(6) . . . . ?
C29 C28 C33 C32 -1.4(5) . . . . ?
C27 C28 C33 C32 179.2(3) . . . . ?
C31 C32 C33 C28 0.6(6) . . . . ?
O5 C34 C35 C36 -12.5(4) 2_766 . . . ?
O6 C34 C35 C36 169.9(3) . . . . ?
O5 C34 C35 C40 169.3(3) 2_766 . . . ?
O6 C34 C35 C40 -8.3(4) . . . . ?
C40 C35 C36 C37 -1.5(4) . . . . ?
C34 C35 C36 C37 -179.8(3) . . . . ?
C35 C36 C37 C38 -2.5(4) . . . . ?
C36 C37 C38 C39 4.9(4) . . . . ?
C36 C37 C38 N2 -176.4(3) . . . . ?
C37 C38 C39 C40 -3.3(4) . . . . ?
N2 C38 C39 C40 177.9(3) . . . . ?
C38 C39 C40 C35 -0.7(4) . . . . ?
C36 C35 C40 C39 3.1(4) . . . . ?
C34 C35 C40 C39 -178.6(3) . . . . ?
N2 C42 C43 C44 -1.5(4) . . . . ?
C41 C42 C43 C44 177.5(3) . . . . ?
C42 C43 C44 O7 1.8(5) . . . . ?
C42 C43 C44 C45 177.5(3) . . . . ?
C42 C43 C44 C45A -171.5(3) . . . . ?
O7 C44 C45 C50A 16.5(5) . . . . ?
C43 C44 C45 C50A -159.6(3) . . . . ?
O7 C44 C45 C46 -158.9(3) . . . . ?
C43 C44 C45 C46 25.1(5) . . . . ?
C46 C45 C50A C49A 0.0 . . . . ?
C44 C45 C50A C49A -175.3(5) . . . . ?
C45 C50A C49A C48 0.0 . . . . ?
C50A C49A C48 C47 0.0 . . . . ?
C49A C48 C47 C46 0.0 . . . . ?
C48 C47 C46 C45 0.0 . . . . ?
C50A C45 C46 C47 0.0 . . . . ?
C44 C45 C46 C47 175.4(5) . . . . ?
C26 C25 N1 C21 177.2(3) . . . . ?
C24 C25 N1 C21 -5.1(5) . . . . ?
C20 C21 N1 C25 149.9(3) . . . . ?
C22 C21 N1 C25 -34.6(5) . . . . ?
C43 C42 N2 C38 176.0(3) . . . . ?
C41 C42 N2 C38 -3.0(5) . . . . ?
C39 C38 N2 C42 -138.9(3) . . . . ?
C37 C38 N2 C42 42.4(4) . . . . ?
O2 C17 O1 Sn1 -11.6(4) . . . . ?
C18 C17 O1 Sn1 167.0(2) . . . . ?
O5 C34 O6 Sn2 -40.0(4) 2_766 . . . ?
C35 C34 O6 Sn2 137.4(2) . . . . ?
O7 C44 C45A C50B -8.7(5) . . . . ?
C43 C44 C45A C50B 164.8(3) . . . . ?
O7 C44 C45A C46A 168.4(3) . . . . ?
C43 C44 C45A C46A -18.1(5) . . . . ?
C46A C45A C50B C49B 0.0 . . . . ?
C44 C45A C50B C49B 177.2(4) . . . . ?
C45A C50B C49B C48A 0.0 . . . . ?
C50B C49B C48A C47A 0.0 . . . . ?
C49B C48A C47A C46A 0.0 . . . . ?
C48A C47A C46A C45A 0.0 . . . . ?
C50B C45A C46A C47A 0.0 . . . . ?
C44 C45A C46A C47A -177.0(4) . . . . ?
Sn2 C13 C14A C15A -170.7(13) . . . . ?
C13 C14A C15A C16A -54(3) . . . . ?

_refine_diff_density_max         1.054
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.091

