# 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 1895986'
loop_
_audit_author_name
_audit_author_address
'Hari Pada Nayek'
;Indian Institute of Technology ISM Dhanbad
India
;
_audit_update_record             
;
2019-04-03 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;
_audit_creation_date             2019-03-27
_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        ?
_chemical_formula_moiety         'C38 H42 N2 O8 Sn'
_chemical_formula_sum            'C38 H42 N2 O8 Sn'
_chemical_formula_weight         773.42
_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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   31.1410(13)
_cell_length_b                   7.6538(4)
_cell_length_c                   15.1569(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.464(4)
_cell_angle_gamma                90
_cell_volume                     3601.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8252
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.273
_cell_measurement_theta_min      3.311
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.13
_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  0.0418
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7920
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         3.311
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2443
_reflns_number_total             3883
_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
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_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         0.563
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3883
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      0.928
_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)+(0.0100P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0493
_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, All O(H) groups
2.a Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3A), C7(H7), C12(H12), C6(H6), C8(H8), C10(H10), C11(H11)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.5000 0.62667(4) 0.7500 0.04715(10) Uani 1 2 d S T P . .
O4 O 0.79503(6) -0.5562(3) 0.65351(12) 0.0712(6) Uani 1 1 d . . . . .
O2 O 0.58153(5) 0.6430(2) 0.70421(11) 0.0608(5) Uani 1 1 d . . . . .
O1 O 0.53773(5) 0.4187(2) 0.71265(10) 0.0617(5) Uani 1 1 d . . . . .
O3 O 0.73627(6) -0.3202(2) 0.67294(13) 0.0650(6) Uani 1 1 d . . . . .
H3 H 0.7202 -0.2363 0.6771 0.098 Uiso 1 1 calc GR . . . .
C5 C 0.67349(7) 0.1189(4) 0.64627(14) 0.0433(6) Uani 1 1 d . . . . .
N1 N 0.70490(6) -0.0116(3) 0.63584(12) 0.0497(6) Uani 1 1 d . . . . .
C9 C 0.77221(8) -0.1098(4) 0.58805(15) 0.0488(7) Uani 1 1 d . . . . .
C4 C 0.68329(8) 0.2933(4) 0.65963(15) 0.0474(7) Uani 1 1 d . . . . .
H4 H 0.7116 0.3312 0.6587 0.057 Uiso 1 1 calc R . . . .
C13 C 0.80216(8) -0.3959(4) 0.61697(16) 0.0504(7) Uani 1 1 d . . . . .
C3 C 0.65111(7) 0.4117(3) 0.67437(14) 0.0471(7) Uani 1 1 d . . . . .
H3A H 0.6579 0.5291 0.6827 0.056 Uiso 1 1 calc R . . . .
C2 C 0.60885(7) 0.3570(4) 0.67689(14) 0.0414(6) Uani 1 1 d . . . . .
C7 C 0.59917(8) 0.1823(3) 0.66319(15) 0.0494(7) Uani 1 1 d . . . . .
H7 H 0.5708 0.1445 0.6644 0.059 Uiso 1 1 calc R . . . .
C12 C 0.83730(8) -0.3522(4) 0.57343(17) 0.0618(8) Uani 1 1 d . . . . .
H12 H 0.8594 -0.4327 0.5696 0.074 Uiso 1 1 calc R . . . .
C14 C 0.76944(8) -0.2739(4) 0.62662(15) 0.0452(7) Uani 1 1 d . . . . .
C6 C 0.63101(8) 0.0631(3) 0.64768(15) 0.0509(7) Uani 1 1 d . . . . .
H6 H 0.6241 -0.0540 0.6382 0.061 Uiso 1 1 calc R . . . .
C8 C 0.73851(8) 0.0191(4) 0.59583(15) 0.0534(7) Uani 1 1 d . . . . .
H8 H 0.7416 0.1286 0.5705 0.064 Uiso 1 1 calc R . . . .
C1 C 0.57504(9) 0.4832(4) 0.69832(15) 0.0493(7) Uani 1 1 d . . . . .
C10 C 0.80805(9) -0.0711(4) 0.54087(16) 0.0636(8) Uani 1 1 d . . . . .
H10 H 0.8098 0.0368 0.5132 0.076 Uiso 1 1 calc R . . . .
C16 C 0.52653(9) 0.7407(4) 0.87386(16) 0.0592(8) Uani 1 1 d . . . . .
C11 C 0.84030(9) -0.1903(4) 0.53515(18) 0.0709(9) Uani 1 1 d . . . . .
H11 H 0.8643 -0.1619 0.5053 0.085 Uiso 1 1 calc R . . . .
C18 C 0.54400(9) 0.9221(4) 0.85550(18) 0.0866(11) Uani 1 1 d . . . . .
H18A H 0.5210 0.9952 0.8313 0.130 Uiso 1 1 calc R . . . .
H18B H 0.5564 0.9723 0.9097 0.130 Uiso 1 1 calc R . . . .
H18C H 0.5657 0.9131 0.8140 0.130 Uiso 1 1 calc R . . . .
C19 C 0.49115(9) 0.7549(4) 0.93853(16) 0.0860(10) Uani 1 1 d . . . . .
H19A H 0.4686 0.8298 0.9138 0.129 Uiso 1 1 calc R . . . .
H19B H 0.4796 0.6409 0.9486 0.129 Uiso 1 1 calc R . . . .
H19C H 0.5031 0.8028 0.9936 0.129 Uiso 1 1 calc R . . . .
C15 C 0.82918(10) -0.6783(4) 0.65602(18) 0.0851(10) Uani 1 1 d . . . . .
H15A H 0.8204 -0.7847 0.6829 0.128 Uiso 1 1 calc R . . . .
H15B H 0.8366 -0.7018 0.5969 0.128 Uiso 1 1 calc R . . . .
H15C H 0.8538 -0.6311 0.6901 0.128 Uiso 1 1 calc R . . . .
C17 C 0.56251(9) 0.6221(4) 0.91239(17) 0.0908(10) Uani 1 1 d . . . . .
H17A H 0.5510 0.5086 0.9236 0.136 Uiso 1 1 calc R . . . .
H17B H 0.5842 0.6119 0.8711 0.136 Uiso 1 1 calc R . . . .
H17C H 0.5750 0.6711 0.9668 0.136 Uiso 1 1 calc R . . . .


_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 2.0825(15) 2_656 ?
Sn1 O1 2.0826(15) . ?
Sn1 C16 2.174(3) . ?
Sn1 C16 2.174(3) 2_656 ?
O4 C13 1.372(3) . ?
O4 C15 1.414(3) . ?
O2 C1 1.242(3) . ?
O1 C1 1.296(3) . ?
O3 H3 0.8200 . ?
O3 C14 1.341(3) . ?
C5 N1 1.415(3) . ?
C5 C4 1.381(3) . ?
C5 C6 1.392(3) . ?
N1 C8 1.272(3) . ?
C9 C14 1.391(3) . ?
C9 C8 1.452(3) . ?
C9 C10 1.403(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.382(3) . ?
C13 C12 1.363(3) . ?
C13 C14 1.398(3) . ?
C3 H3A 0.9300 . ?
C3 C2 1.384(3) . ?
C2 C7 1.383(3) . ?
C2 C1 1.483(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.381(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.375(3) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.364(3) . ?
C16 C18 1.525(3) . ?
C16 C19 1.534(3) . ?
C16 C17 1.523(4) . ?
C11 H11 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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 80.34(9) 2_656 . ?
O1 Sn1 C16 104.86(8) . 2_656 ?
O1 Sn1 C16 104.86(8) 2_656 . ?
O1 Sn1 C16 110.92(9) 2_656 2_656 ?
O1 Sn1 C16 110.92(9) . . ?
C16 Sn1 C16 132.66(16) 2_656 . ?
C13 O4 C15 117.2(2) . . ?
C1 O1 Sn1 106.66(16) . . ?
C14 O3 H3 109.5 . . ?
C4 C5 N1 123.5(2) . . ?
C4 C5 C6 119.6(2) . . ?
C6 C5 N1 116.8(2) . . ?
C8 N1 C5 121.6(2) . . ?
C14 C9 C8 120.7(2) . . ?
C14 C9 C10 118.8(2) . . ?
C10 C9 C8 120.5(3) . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
O4 C13 C14 114.4(2) . . ?
C12 C13 O4 125.2(3) . . ?
C12 C13 C14 120.4(3) . . ?
C4 C3 H3A 119.7 . . ?
C4 C3 C2 120.6(2) . . ?
C2 C3 H3A 119.7 . . ?
C3 C2 C1 120.1(2) . . ?
C7 C2 C3 119.0(2) . . ?
C7 C2 C1 120.8(2) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.9(2) . . ?
C6 C7 H7 119.6 . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C11 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
O3 C14 C9 122.3(2) . . ?
O3 C14 C13 118.4(2) . . ?
C9 C14 C13 119.3(2) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.7(2) . . ?
C7 C6 H6 120.1 . . ?
N1 C8 C9 122.7(2) . . ?
N1 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
O2 C1 O1 120.4(2) . . ?
O2 C1 C2 122.8(2) . . ?
O1 C1 C2 116.7(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C18 C16 Sn1 108.96(18) . . ?
C18 C16 C19 109.6(2) . . ?
C19 C16 Sn1 109.67(18) . . ?
C17 C16 Sn1 108.10(19) . . ?
C17 C16 C18 110.5(3) . . ?
C17 C16 C19 109.9(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 120.0 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 O2 -3.1(3) . . . . ?
Sn1 O1 C1 C2 175.70(16) . . . . ?
O4 C13 C12 C11 176.6(3) . . . . ?
O4 C13 C14 O3 3.2(3) . . . . ?
O4 C13 C14 C9 -176.6(2) . . . . ?
C5 N1 C8 C9 176.9(2) . . . . ?
C5 C4 C3 C2 0.7(3) . . . . ?
N1 C5 C4 C3 -176.3(2) . . . . ?
N1 C5 C6 C7 176.0(2) . . . . ?
C9 C10 C11 C12 2.1(4) . . . . ?
C4 C5 N1 C8 -35.4(3) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C4 C3 C2 C7 -0.9(3) . . . . ?
C4 C3 C2 C1 176.2(2) . . . . ?
C13 C12 C11 C10 0.3(5) . . . . ?
C3 C2 C7 C6 0.4(3) . . . . ?
C3 C2 C1 O2 8.9(4) . . . . ?
C3 C2 C1 O1 -169.9(2) . . . . ?
C2 C7 C6 C5 0.4(4) . . . . ?
C7 C2 C1 O2 -174.1(2) . . . . ?
C7 C2 C1 O1 7.1(3) . . . . ?
C12 C13 C14 O3 -177.4(2) . . . . ?
C12 C13 C14 C9 2.7(4) . . . . ?
C14 C9 C8 N1 -1.5(4) . . . . ?
C14 C9 C10 C11 -2.0(4) . . . . ?
C14 C13 C12 C11 -2.7(4) . . . . ?
C6 C5 N1 C8 148.2(2) . . . . ?
C6 C5 C4 C3 0.1(3) . . . . ?
C8 C9 C14 O3 -0.7(4) . . . . ?
C8 C9 C14 C13 179.2(2) . . . . ?
C8 C9 C10 C11 178.4(2) . . . . ?
C1 C2 C7 C6 -176.7(2) . . . . ?
C10 C9 C14 O3 179.8(2) . . . . ?
C10 C9 C14 C13 -0.4(4) . . . . ?
C10 C9 C8 N1 178.0(2) . . . . ?
C15 O4 C13 C12 8.5(4) . . . . ?
C15 O4 C13 C14 -172.2(2) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1895989'
loop_
_audit_author_name
_audit_author_address
'Hari Pada Nayek'
;Indian Institute of Technology ISM Dhanbad
India
;
_audit_update_record             
;
2019-04-03 deposited with the CCDC.	2019-04-08 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            'C92 H120 N4 O18 Sn4'
_chemical_formula_weight         2044.67

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      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                   12.2776(7)
_cell_length_b                   17.0387(10)
_cell_length_c                   22.7943(13)
_cell_angle_alpha                87.428(2)
_cell_angle_beta                 84.224(2)
_cell_angle_gamma                74.133(2)
_cell_volume                     4562.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    202965
_cell_measurement_theta_min      2.203
_cell_measurement_theta_max      25.343

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             2088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    1.150
_shelx_estimated_absorpt_T_min   0.813
_shelx_estimated_absorpt_T_max   0.871
_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      100(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            202910
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.203
_diffrn_reflns_theta_max         25.343
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16665
_reflns_number_gt                13627
_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
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Microsoft 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)+(0.0408P)²+21.8341P] 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         16665
_refine_ls_number_parameters     1097
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.056
_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 0.9504(4) -0.1747(3) 0.3857(2) 0.0276(9) Uani 1 1 d . . . . .
C2 C 0.9702(4) -0.2404(3) 0.3425(2) 0.0322(10) Uani 1 1 d . . . . .
C3 C 0.8838(4) -0.2440(3) 0.3090(2) 0.0382(11) Uani 1 1 d . . . . .
H3 H 0.811918 -0.204859 0.314276 0.046 Uiso 1 1 calc R U . . .
C4 C 0.9022(5) -0.3045(3) 0.2678(2) 0.0457(13) Uani 1 1 d . . . . .
H4 H 0.842597 -0.307449 0.245125 0.055 Uiso 1 1 calc R U . . .
C5 C 1.0080(5) -0.3609(3) 0.2595(2) 0.0399(12) Uani 1 1 d . . . . .
C6 C 1.0937(5) -0.3590(3) 0.2936(2) 0.0407(12) Uani 1 1 d . . . . .
H6A H 1.165404 -0.398426 0.288529 0.049 Uiso 1 1 calc R U . . .
C7 C 1.0743(4) -0.2990(3) 0.3352(2) 0.0382(11) Uani 1 1 d . . . . .
H7 H 1.132798 -0.297845 0.359106 0.046 Uiso 1 1 calc R U . . .
C8 C 1.1175(7) -0.4430(4) 0.1833(3) 0.0586(17) Uani 1 1 d . . . . .
H8A H 1.178903 -0.422592 0.191621 0.070 Uiso 1 1 calc R U . . .
C9 C 1.1342(8) -0.4993(4) 0.1359(3) 0.073(2) Uani 1 1 d . . . . .
C10 C 1.2378(10) -0.5196(5) 0.1015(4) 0.111(4) Uani 1 1 d . . . . .
H10 H 1.297945 -0.497891 0.109807 0.133 Uiso 1 1 calc R U . . .
C11 C 1.2518(15) -0.5718(7) 0.0551(5) 0.173(8) Uani 1 1 d . . . . .
H11 H 1.321882 -0.585601 0.030977 0.207 Uiso 1 1 calc R U . . .
C12 C 1.1655(16) -0.6038(7) 0.0435(5) 0.164(7) Uani 1 1 d . . . . .
H12 H 1.177650 -0.640605 0.011867 0.196 Uiso 1 1 calc R U . . .
C13 C 1.0623(14) -0.5843(5) 0.0760(4) 0.126(5) Uani 1 1 d . . . . .
C15 C 0.949(3) -0.6400(13) 0.0135(7) 0.356(19) Uani 1 1 d . . . . .
H15A H 0.876475 -0.654492 0.019019 0.533 Uiso 1 1 calc R U . . .
H15B H 0.944804 -0.597692 -0.017395 0.533 Uiso 1 1 calc R U . . .
H15C H 1.010406 -0.688395 0.001940 0.533 Uiso 1 1 calc R U . . .
C14 C 1.0472(8) -0.5317(4) 0.1240(3) 0.074(2) Uani 1 1 d . . . . .
C16 C 0.6433(3) 0.1750(3) 0.4533(2) 0.0282(10) Uani 1 1 d . . . . .
C17 C 0.6054(4) 0.2525(3) 0.4844(2) 0.0308(10) Uani 1 1 d . . . . .
C18 C 0.4988(4) 0.3045(3) 0.4766(2) 0.0349(11) Uani 1 1 d . . . . .
H18 H 0.453459 0.290960 0.449343 0.042 Uiso 1 1 calc R U . . .
C19 C 0.4579(4) 0.3758(3) 0.5080(2) 0.0387(12) Uani 1 1 d . . . . .
H19 H 0.384549 0.410631 0.502481 0.046 Uiso 1 1 calc R U . . .
C20 C 0.5245(4) 0.3965(3) 0.5479(2) 0.0343(11) Uani 1 1 d . . . . .
C21 C 0.6320(4) 0.3458(3) 0.5545(2) 0.0364(11) Uani 1 1 d . . . . .
H21 H 0.678457 0.360022 0.580832 0.044 Uiso 1 1 calc R U . . .
C22 C 0.6723(4) 0.2745(3) 0.5229(2) 0.0333(10) Uani 1 1 d . . . . .
H22 H 0.746437 0.240414 0.527526 0.040 Uiso 1 1 calc R U . . .
C23 C 0.3881(4) 0.5110(3) 0.5927(2) 0.0402(12) Uani 1 1 d . . . . .
H23 H 0.328287 0.493524 0.578801 0.048 Uiso 1 1 calc R U . . .
C24 C 0.3620(4) 0.5850(3) 0.6262(2) 0.0392(12) Uani 1 1 d . . . . .
C25 C 0.2485(4) 0.6339(3) 0.6339(3) 0.0429(13) Uani 1 1 d . . . . .
H25 H 0.189925 0.617834 0.617485 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2233(5) 0.7046(3) 0.6651(3) 0.0469(14) Uani 1 1 d . . . . .
H26 H 0.146949 0.737501 0.669938 0.056 Uiso 1 1 calc R U . . .
C27 C 0.3078(5) 0.7287(3) 0.6899(2) 0.0440(13) Uani 1 1 d . . . . .
H27 H 0.288380 0.777307 0.712009 0.053 Uiso 1 1 calc R U . . .
C28 C 0.4201(5) 0.6824(3) 0.6825(2) 0.0424(12) Uani 1 1 d . . . . .
C29 C 0.4469(4) 0.6096(3) 0.6509(2) 0.0378(11) Uani 1 1 d . . . . .
C30 C 0.4897(6) 0.7833(4) 0.7231(3) 0.0587(17) Uani 1 1 d . . . . .
H30A H 0.559350 0.790201 0.737174 0.088 Uiso 1 1 calc R U . . .
H30B H 0.467438 0.821673 0.690336 0.088 Uiso 1 1 calc R U . . .
H30C H 0.428675 0.794030 0.755328 0.088 Uiso 1 1 calc R U . . .
C31 C 0.6573(4) -0.0322(3) 0.4775(2) 0.0317(10) Uani 1 1 d . . . . .
H31A H 0.685458 -0.047505 0.516704 0.038 Uiso 1 1 calc R U . . .
H31B H 0.589359 0.015076 0.482842 0.038 Uiso 1 1 calc R U . . .
C32 C 0.6207(4) -0.1033(3) 0.4553(2) 0.0342(11) Uani 1 1 d . . . . .
H32A H 0.688661 -0.150151 0.447907 0.041 Uiso 1 1 calc R U . . .
H32B H 0.568977 -0.120269 0.486364 0.041 Uiso 1 1 calc R U . . .
C33 C 0.5611(5) -0.0827(3) 0.3991(2) 0.0437(13) Uani 1 1 d . . . . .
H33A H 0.612406 -0.065583 0.367945 0.052 Uiso 1 1 calc R U . . .
H33B H 0.492485 -0.036340 0.406441 0.052 Uiso 1 1 calc R U . . .
C34 C 0.5266(5) -0.1549(4) 0.3780(3) 0.0601(17) Uani 1 1 d . . . . .
H34A H 0.488396 -0.139464 0.341813 0.090 Uiso 1 1 calc R U . . .
H34B H 0.594422 -0.200610 0.370048 0.090 Uiso 1 1 calc R U . . .
H34C H 0.474572 -0.171385 0.408522 0.090 Uiso 1 1 calc R U . . .
C35 C 0.8143(5) 0.0475(4) 0.3351(2) 0.0470(13) Uani 1 1 d . . . . .
H35A H 0.772535 0.106040 0.333262 0.056 Uiso 1 1 calc R U . . .
H35B H 0.896238 0.044373 0.328227 0.056 Uiso 1 1 calc R U . . .
C36 C 0.7866(15) 0.0104(7) 0.2875(3) 0.174(7) Uani 1 1 d . . . . .
H36A H 0.704469 0.013820 0.294109 0.209 Uiso 1 1 calc R U . . .
H36B H 0.828019 -0.048191 0.289292 0.209 Uiso 1 1 calc R U . . .
C37 C 0.8085(10) 0.0407(6) 0.2257(3) 0.101(3) Uani 1 1 d . . . . .
H37A H 0.737124 0.054664 0.206016 0.121 Uiso 1 1 calc R U . A 1
H37B H 0.834552 0.090634 0.226756 0.121 Uiso 1 1 calc R U . A 1
C39 C 1.0294(4) -0.1722(3) 0.5469(2) 0.0360(11) Uani 1 1 d . . . . .
H39A H 1.071282 -0.229182 0.537310 0.043 Uiso 1 1 calc R U . . .
H39B H 1.053226 -0.159137 0.584717 0.043 Uiso 1 1 calc R U . . .
C40 C 0.9014(4) -0.1644(3) 0.5540(2) 0.0359(11) Uani 1 1 d . . . . .
H40A H 0.860039 -0.107369 0.563849 0.043 Uiso 1 1 calc R U . . .
H40B H 0.877846 -0.176501 0.515912 0.043 Uiso 1 1 calc R U . . .
C41 C 0.8667(5) -0.2211(4) 0.6015(3) 0.0531(15) Uani 1 1 d . . . . .
H41A H 0.903839 -0.278406 0.590603 0.064 Uiso 1 1 calc R U . . .
H41B H 0.893825 -0.211397 0.639340 0.064 Uiso 1 1 calc R U . . .
C42 C 0.7387(5) -0.2081(4) 0.6098(3) 0.0589(17) Uani 1 1 d . . . . .
H42A H 0.720168 -0.245543 0.640649 0.088 Uiso 1 1 calc R U . . .
H42B H 0.701742 -0.151658 0.621440 0.088 Uiso 1 1 calc R U . . .
H42C H 0.711753 -0.218650 0.572716 0.088 Uiso 1 1 calc R U . . .
C43 C 1.1949(4) -0.0745(3) 0.4109(2) 0.0333(10) Uani 1 1 d . . . . .
H43A H 1.243453 -0.044394 0.426952 0.040 Uiso 1 1 calc R U . . .
H43B H 1.244273 -0.128383 0.398131 0.040 Uiso 1 1 calc R U . . .
C44 C 1.1436(5) -0.0278(3) 0.3574(2) 0.0461(13) Uani 1 1 d . . . . .
H44A H 1.103427 -0.061081 0.338037 0.055 Uiso 1 1 calc R U . . .
H44B H 1.087016 0.023226 0.370566 0.055 Uiso 1 1 calc R U . . .
C45 C 1.2321(7) -0.0070(4) 0.3133(3) 0.069(2) Uani 1 1 d . . . . .
H45A H 1.285053 -0.058159 0.297706 0.083 Uiso 1 1 calc R U . . .
H45B H 1.276613 0.022278 0.333523 0.083 Uiso 1 1 calc R U . . .
C46 C 1.1793(10) 0.0461(6) 0.2618(4) 0.127(5) Uani 1 1 d . . . . .
H46A H 1.239705 0.058028 0.234375 0.190 Uiso 1 1 calc R U . . .
H46B H 1.136399 0.016884 0.241154 0.190 Uiso 1 1 calc R U . . .
H46C H 1.127959 0.097316 0.276968 0.190 Uiso 1 1 calc R U . . .
C47 C 0.7509(6) 0.8226(4) 0.9010(3) 0.0570(16) Uani 1 1 d . . . . .
C48 C 0.7914(5) 0.7675(4) 0.8493(2) 0.0489(14) Uani 1 1 d . . . . .
C49 C 0.7222(5) 0.7227(4) 0.8304(3) 0.0528(15) Uani 1 1 d . . . . .
H49 H 0.649028 0.727634 0.850448 0.063 Uiso 1 1 calc R U . . .
C50 C 0.7585(5) 0.6713(4) 0.7830(3) 0.0488(14) Uani 1 1 d . . . . .
H50 H 0.710277 0.641198 0.770816 0.059 Uiso 1 1 calc R U . . .
C51 C 0.8652(5) 0.6632(3) 0.7530(2) 0.0420(12) Uani 1 1 d . . . . .
C52 C 0.9346(5) 0.7072(3) 0.7721(2) 0.0451(13) Uani 1 1 d . . . . .
H52 H 1.008522 0.701332 0.752708 0.054 Uiso 1 1 calc R U . . .
C53 C 0.8971(5) 0.7598(4) 0.8193(2) 0.0487(14) Uani 1 1 d . . . . .
H53 H 0.944648 0.790704 0.830989 0.058 Uiso 1 1 calc R U . . .
C54 C 0.8442(5) 0.5908(3) 0.6709(2) 0.0407(12) Uani 1 1 d . . . . .
H54 H 0.764501 0.614897 0.676542 0.049 Uiso 1 1 calc R U . . .
C55 C 0.8891(4) 0.5335(3) 0.6240(2) 0.0378(11) Uani 1 1 d . . . . .
C56 C 0.8153(5) 0.5151(3) 0.5863(3) 0.0446(13) Uani 1 1 d . . . . .
H56 H 0.736578 0.542771 0.590491 0.054 Uiso 1 1 calc R U . . .
C57 C 0.8566(5) 0.4579(4) 0.5437(3) 0.0496(14) Uani 1 1 d . . . . .
H57 H 0.806439 0.446284 0.518267 0.060 Uiso 1 1 calc R U . . .
C58 C 0.9723(5) 0.4161(3) 0.5373(3) 0.0464(13) Uani 1 1 d . . . . .
H58 H 1.000185 0.376082 0.507816 0.056 Uiso 1 1 calc R U . . .
C59 C 1.0452(4) 0.4328(3) 0.5733(2) 0.0378(11) Uani 1 1 d . . . . .
C60 C 1.0054(4) 0.4927(3) 0.6164(2) 0.0366(11) Uani 1 1 d . . . . .
C61 C 1.2001(5) 0.3265(3) 0.5344(3) 0.0533(15) Uani 1 1 d . . . . .
H61A H 1.282340 0.304367 0.536056 0.080 Uiso 1 1 calc R U . . .
H61B H 1.161751 0.284659 0.547930 0.080 Uiso 1 1 calc R U . . .
H61C H 1.184156 0.342973 0.493712 0.080 Uiso 1 1 calc R U . . .
C62 C 0.7982(8) 1.1062(5) 1.0558(3) 0.076(2) Uani 1 1 d . . . . .
C63 C 0.7555(7) 1.1834(4) 1.0899(3) 0.0682(19) Uani 1 1 d . . . . .
C64 C 0.6419(9) 1.2223(5) 1.0993(5) 0.107(3) Uani 1 1 d . . . . .
H64 H 0.588200 1.197992 1.085843 0.128 Uiso 1 1 calc R U . . .
C65 C 0.6034(8) 1.2960(5) 1.1277(5) 0.099(3) Uani 1 1 d . . . . .
H65 H 0.524087 1.321916 1.132178 0.119 Uiso 1 1 calc R U . . .
C66 C 0.6759(7) 1.3325(4) 1.1494(3) 0.068(2) Uani 1 1 d . . . . .
C67 C 0.7904(9) 1.2941(6) 1.1383(5) 0.121(4) Uani 1 1 d . . . . .
H67 H 0.843988 1.318892 1.151286 0.145 Uiso 1 1 calc R U . . .
C68 C 0.8303(9) 1.2204(6) 1.1090(5) 0.109(4) Uani 1 1 d . . . . .
H68 H 0.909747 1.195951 1.102200 0.130 Uiso 1 1 calc R U . . .
C69 C 0.6871(7) 1.4411(4) 1.2065(3) 0.0658(19) Uani 1 1 d . . . . .
H69 H 0.765647 1.414922 1.208426 0.079 Uiso 1 1 calc R U . . .
C70 C 0.6362(7) 1.5173(4) 1.2360(3) 0.0623(18) Uani 1 1 d . . . . .
C71 C 0.7061(7) 1.5488(4) 1.2692(3) 0.0627(18) Uani 1 1 d . . . . .
H71 H 0.784149 1.520692 1.270374 0.075 Uiso 1 1 calc R U . . .
C72 C 0.6612(7) 1.6192(5) 1.2993(3) 0.068(2) Uani 1 1 d . . . . .
H72 H 0.707543 1.639388 1.322341 0.081 Uiso 1 1 calc R U . . .
C73 C 0.5478(7) 1.6616(4) 1.2964(3) 0.067(2) Uani 1 1 d . . . . .
H73 H 0.517798 1.711281 1.316899 0.080 Uiso 1 1 calc R U . . .
C74 C 0.4775(7) 1.6327(4) 1.2641(3) 0.071(2) Uani 1 1 d . . . . .
C75 C 0.5206(8) 1.5590(4) 1.2348(3) 0.076(2) Uani 1 1 d . . . . .
C76 C 0.3234(8) 1.7502(5) 1.2813(4) 0.084(2) Uani 1 1 d . . . . .
H76A H 0.242354 1.771075 1.275693 0.126 Uiso 1 1 calc R U . . .
H76B H 0.333773 1.749452 1.323389 0.126 Uiso 1 1 calc R U . . .
H76C H 0.365402 1.785657 1.259938 0.126 Uiso 1 1 calc R U . . .
C77 C 0.4724(12) 0.9568(5) 0.8785(3) 0.116(4) Uani 1 1 d . . . . .
H77A H 0.544479 0.933201 0.854092 0.139 Uiso 1 1 calc R U . B 1
H77B H 0.418135 0.927533 0.867496 0.139 Uiso 1 1 calc R U . B 1
C79 C 0.4825(11) 1.0301(11) 0.7836(5) 0.155(7) Uani 1 1 d . . . . .
H79A H 0.562573 1.031514 0.775103 0.186 Uiso 1 1 calc R U . C 1
H79B H 0.464733 0.988771 0.759737 0.186 Uiso 1 1 calc R U . C 1
C80 C 0.3965(14) 1.1130(11) 0.7836(5) 0.175(8) Uani 1 1 d . . . . .
H80A H 0.376018 1.127903 0.743319 0.263 Uiso 1 1 calc R U . . .
H80B H 0.328348 1.110886 0.809238 0.263 Uiso 1 1 calc R U . . .
H80C H 0.429655 1.153741 0.798115 0.263 Uiso 1 1 calc R U . . .
C81 C 0.4860(8) 0.8316(5) 1.0345(3) 0.081(2) Uani 1 1 d . . . . .
H81A H 0.524608 0.843549 1.067786 0.097 Uiso 1 1 calc R U . . .
H81B H 0.403797 0.845298 1.047810 0.097 Uiso 1 1 calc R U . . .
C82 C 0.5224(14) 0.7457(7) 1.0273(6) 0.197(9) Uani 1 1 d . . . . .
H82A H 0.605951 0.729633 1.018097 0.236 Uiso 1 1 calc R U . . .
H82B H 0.488542 0.732452 0.992632 0.236 Uiso 1 1 calc R U . . .
C83 C 0.4931(17) 0.6938(10) 1.0797(9) 0.317(18) Uani 1 1 d . . . . .
H83A H 0.418841 0.722474 1.100243 0.380 Uiso 1 1 calc R U . . .
H83B H 0.551602 0.685292 1.107923 0.380 Uiso 1 1 calc R U . . .
C85 C 0.8175(8) 1.0374(5) 0.9030(4) 0.095(3) Uani 1 1 d . . . . .
H85A H 0.891673 1.003435 0.885733 0.114 Uiso 1 1 calc R U . D 1
H85B H 0.761884 1.040242 0.873851 0.114 Uiso 1 1 calc R U . D 1
C86 C 0.8287(9) 1.1196(7) 0.9086(5) 0.108(3) Uani 1 1 d . . . . .
H86A H 0.902867 1.116754 0.923340 0.129 Uiso 1 1 calc R U . . .
H86B H 0.767799 1.150041 0.937469 0.129 Uiso 1 1 calc R U . . .
C87 C 0.8203(12) 1.1657(7) 0.8474(5) 0.126(4) Uani 1 1 d . . . . .
H87A H 0.878776 1.133987 0.818002 0.151 Uiso 1 1 calc R U . . .
H87B H 0.744635 1.171183 0.833600 0.151 Uiso 1 1 calc R U . . .
C88 C 0.8384(13) 1.2511(8) 0.8533(7) 0.167(6) Uani 1 1 d . . . . .
H88A H 0.833090 1.279621 0.814911 0.250 Uiso 1 1 calc R U . . .
H88B H 0.779887 1.282536 0.882079 0.250 Uiso 1 1 calc R U . . .
H88C H 0.913741 1.245420 0.866514 0.250 Uiso 1 1 calc R U . . .
C89 C 0.8644(7) 0.8815(5) 1.0423(3) 0.074(2) Uani 1 1 d . . . . .
H89A H 0.940450 0.853938 1.023078 0.089 Uiso 1 1 calc R U . E 1
H89B H 0.874992 0.909544 1.077487 0.089 Uiso 1 1 calc R U . E 1
C90 C 0.7991(9) 0.8174(6) 1.0612(4) 0.105(3) Uani 1 1 d . . . . .
H90A H 0.722645 0.845786 1.079487 0.126 Uiso 1 1 calc R U . . .
H90B H 0.788787 0.789944 1.025608 0.126 Uiso 1 1 calc R U . . .
C91 C 0.8581(13) 0.7528(7) 1.1045(5) 0.147(6) Uani 1 1 d . . . . .
H91A H 0.871285 0.779182 1.139945 0.177 Uiso 1 1 calc R U . . .
H91B H 0.932595 0.721061 1.085964 0.177 Uiso 1 1 calc R U . . .
C92 C 0.7748(16) 0.6902(7) 1.1238(5) 0.184(8) Uani 1 1 d . . . . .
H92A H 0.811884 0.648378 1.151724 0.276 Uiso 1 1 calc R U . . .
H92B H 0.701390 0.721956 1.142424 0.276 Uiso 1 1 calc R U . . .
H92C H 0.762514 0.664012 1.088607 0.276 Uiso 1 1 calc R U . . .
N1 N 1.0215(5) -0.4194(3) 0.2148(2) 0.0494(12) Uani 1 1 d . . . . .
N2 N 0.4924(3) 0.4684(2) 0.5817(2) 0.0390(10) Uani 1 1 d . . . . .
N3 N 0.9095(4) 0.6102(3) 0.70546(19) 0.0404(10) Uani 1 1 d . . . . .
N4 N 0.6267(6) 1.4082(4) 1.1775(3) 0.0785(19) Uani 1 1 d . . . . .
O1 O 1.0342(3) -0.1757(2) 0.41550(17) 0.0458(9) Uani 1 1 d . . . . .
O2 O 0.8574(3) -0.1223(2) 0.39107(15) 0.0363(8) Uani 1 1 d . . . . .
O3 O 0.5850(3) 0.1534(2) 0.41835(16) 0.0379(8) Uani 1 1 d . . . . .
O4 O 0.7437(3) 0.12562(18) 0.46327(14) 0.0306(7) Uani 1 1 d . . . . .
O5 O 0.9239(2) -0.00539(18) 0.46601(13) 0.0278(7) Uani 1 1 d . . . . .
O6 O 0.5567(3) 0.5657(2) 0.64523(17) 0.0464(9) Uani 1 1 d . . . . .
H6 H 0.563372 0.524355 0.624956 0.070 Uiso 1 1 calc R U . . .
O7 O 0.5097(3) 0.7016(2) 0.70349(18) 0.0524(10) Uani 1 1 d . . . . .
O8 O 0.9445(5) -0.5169(3) 0.1569(2) 0.0727(14) Uani 1 1 d . . . . .
H8 H 0.940515 -0.481379 0.182013 0.109 Uiso 1 1 calc R U . . .
O9 O 0.9695(10) -0.6111(5) 0.0654(3) 0.161(4) Uani 1 1 d . . . . .
O10 O 0.8075(4) 0.8691(3) 0.9130(2) 0.0676(13) Uani 1 1 d . . . . .
O11 O 0.6564(4) 0.8199(3) 0.92857(19) 0.0640(12) Uani 1 1 d . . . . .
O12 O 0.7214(5) 1.0753(3) 1.0386(2) 0.0805(15) Uani 1 1 d . . . . .
O13 O 0.9011(6) 1.0722(4) 1.0461(3) 0.0890(17) Uani 1 1 d . . . . .
O14 O 0.6119(4) 0.9801(3) 0.99042(17) 0.0565(11) Uani 1 1 d . . . . .
O15 O 0.4486(6) 1.5300(3) 1.2062(3) 0.110(2) Uani 1 1 d . . . . .
H15 H 0.484854 1.486531 1.189230 0.165 Uiso 1 1 calc R U . . .
O16 O 0.3647(6) 1.6702(3) 1.2594(3) 0.0950(19) Uani 1 1 d . . . . .
O17 O 1.0805(3) 0.5081(2) 0.65036(18) 0.0434(9) Uani 1 1 d . . . . .
H17 H 1.045334 0.537210 0.678700 0.065 Uiso 1 1 calc R U . . .
O18 O 1.1597(3) 0.3956(2) 0.57147(18) 0.0474(9) Uani 1 1 d . . . . .
Sn1 Sn 1.07214(2) -0.09251(2) 0.47926(2) 0.02721(8) Uani 1 1 d . . . . .
Sn2 Sn 0.78501(2) 0.00572(2) 0.42244(2) 0.02763(9) Uani 1 1 d . . . . .
Sn3 Sn 0.50621(4) 0.91580(3) 0.96572(2) 0.05034(12) Uani 1 1 d . . . . .
C84 C 0.487(3) 0.5990(15) 1.0551(13) 0.54(4) Uani 1 1 d . . . . .
H84A H 0.467766 0.565987 1.088973 0.811 Uiso 1 1 calc R U . . .
H84B H 0.427959 0.607575 1.027542 0.811 Uiso 1 1 calc R U . . .
H84C H 0.560446 0.570471 1.035207 0.811 Uiso 1 1 calc R U . . .
Sn4A Sn 0.7673(7) 0.9738(3) 0.9790(2) 0.0719(14) Uani 0.44(2) 1 d . . P F 1
Sn4B Sn 0.7917(6) 0.96802(19) 0.98202(11) 0.0451(8) Uani 0.56(2) 1 d . . P F 2
C78A C 0.4371(15) 1.0267(10) 0.8586(6) 0.063(6) Uani 0.427(17) 1 d . . P G 1
H78A H 0.466077 1.064797 0.880145 0.076 Uiso 0.427(17) 1 calc R U P G 1
H78B H 0.352992 1.043923 0.864104 0.076 Uiso 0.427(17) 1 calc R U P G 1
C78B C 0.5387(11) 0.9827(12) 0.8402(6) 0.104(7) Uani 0.573(17) 1 d . . P G 2
H78C H 0.601628 0.935393 0.826334 0.125 Uiso 0.573(17) 1 calc R U P G 2
H78D H 0.572399 1.019634 0.860131 0.125 Uiso 0.573(17) 1 calc R U P G 2
C38A C 0.8879(12) -0.0169(8) 0.1950(6) 0.120(6) Uani 0.794(15) 1 d . . P H 1
H38A H 0.901486 0.003475 0.154815 0.179 Uiso 0.794(15) 1 calc R U P H 1
H38B H 0.958707 -0.030108 0.214289 0.179 Uiso 0.794(15) 1 calc R U P H 1
H38C H 0.861461 -0.066010 0.193587 0.179 Uiso 0.794(15) 1 calc R U P H 1
C38B C 0.923(3) 0.081(3) 0.2123(18) 0.078(13) Uani 0.206(15) 1 d . . P H 2
H38D H 0.928913 0.098792 0.170914 0.117 Uiso 0.206(15) 1 calc R U P H 2
H38E H 0.911827 0.128066 0.237759 0.117 Uiso 0.206(15) 1 calc R U P H 2
H38F H 0.992473 0.039620 0.220746 0.117 Uiso 0.206(15) 1 calc R U P H 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 O2 1.241(5) . ?
C1 O1 1.284(6) . ?
C1 C2 1.478(6) . ?
C2 C3 1.383(7) . ?
C2 C7 1.391(7) . ?
C3 C4 1.384(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(8) . ?
C5 N1 1.423(6) . ?
C6 C7 1.381(7) . ?
C6 H6A 0.9500 . ?
C7 H7 0.9500 . ?
C8 N1 1.290(8) . ?
C8 C9 1.440(8) . ?
C8 H8A 0.9500 . ?
C9 C14 1.383(12) . ?
C9 C10 1.391(11) . ?
C10 C11 1.379(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.37(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.367(19) . ?
C12 H12 0.9500 . ?
C13 O9 1.384(16) . ?
C13 C14 1.411(10) . ?
C15 O9 1.373(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 O8 1.366(10) . ?
C16 O3 1.252(6) . ?
C16 O4 1.322(5) . ?
C16 C17 1.465(7) . ?
C17 C22 1.388(7) . ?
C17 C18 1.389(6) . ?
C18 C19 1.382(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(7) . ?
C20 N2 1.417(6) . ?
C21 C22 1.385(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 N2 1.294(6) . ?
C23 C24 1.446(7) . ?
C23 H23 0.9500 . ?
C24 C29 1.399(8) . ?
C24 C25 1.412(7) . ?
C25 C26 1.372(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(7) . ?
C27 H27 0.9500 . ?
C28 O7 1.366(7) . ?
C28 C29 1.405(7) . ?
C29 O6 1.348(6) . ?
C30 O7 1.430(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.525(6) . ?
C31 Sn2 2.129(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.518(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.519(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.393(9) . ?
C35 Sn2 2.115(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.504(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38A 1.343(14) . ?
C37 C38B 1.72(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C39 C40 1.533(7) . ?
C39 Sn1 2.130(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.524(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.519(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.519(7) . ?
C43 Sn1 2.129(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.508(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.536(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 O10 1.243(7) . ?
C47 O11 1.274(7) . ?
C47 C48 1.499(8) . ?
C48 C53 1.380(8) . ?
C48 C49 1.395(8) . ?
C49 C50 1.382(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.390(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.389(8) . ?
C51 N3 1.409(7) . ?
C52 C53 1.390(8) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 N3 1.291(7) . ?
C54 C55 1.443(7) . ?
C54 H54 0.9500 . ?
C55 C60 1.404(7) . ?
C55 C56 1.411(8) . ?
C56 C57 1.366(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.400(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.365(8) . ?
C58 H58 0.9500 . ?
C59 O18 1.372(6) . ?
C59 C60 1.402(7) . ?
C60 O17 1.346(6) . ?
C61 O18 1.426(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 O13 1.239(10) . ?
C62 O12 1.298(9) . ?
C62 C63 1.499(11) . ?
C63 C68 1.359(11) . ?
C63 C64 1.371(12) . ?
C64 C65 1.381(11) . ?
C64 H64 0.9500 . ?
C65 C66 1.357(10) . ?
C65 H65 0.9500 . ?
C66 C67 1.381(13) . ?
C66 N4 1.418(9) . ?
C67 C68 1.392(12) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 N4 1.288(8) . ?
C69 C70 1.443(10) . ?
C69 H69 0.9500 . ?
C70 C75 1.405(11) . ?
C70 C71 1.419(9) . ?
C71 C72 1.359(10) . ?
C71 H71 0.9500 . ?
C72 C73 1.389(11) . ?
C72 H72 0.9500 . ?
C73 C74 1.386(9) . ?
C73 H73 0.9500 . ?
C74 O16 1.370(10) . ?
C74 C75 1.393(10) . ?
C75 O15 1.356(8) . ?
C76 O16 1.413(9) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78A 1.233(17) . ?
C77 C78B 1.279(16) . ?
C77 Sn3 2.121(7) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C79 C80 1.514(19) . ?
C79 C78B 1.605(15) . ?
C79 C78A 1.747(18) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.420(13) . ?
C81 Sn3 2.120(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.527(14) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.76(4) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C85 C86 1.457(12) . ?
C85 Sn4A 2.131(10) . ?
C85 Sn4B 2.155(10) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.568(14) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.545(15) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.545(13) . ?
C89 Sn4B 2.050(9) . ?
C89 Sn4A 2.256(11) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.523(12) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.68(2) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
O1 Sn1 2.241(3) . ?
O2 Sn2 2.239(3) . ?
O4 Sn2 2.192(3) . ?
O5 Sn2 2.019(3) . ?
O5 Sn1 2.050(3) . ?
O5 Sn1 2.141(3) 2_756 ?
O6 H6 0.8400 . ?
O8 H8 0.8400 . ?
O10 Sn4A 2.301(6) . ?
O10 Sn4B 2.313(5) . ?
O11 Sn3 2.225(5) . ?
O12 Sn4A 2.163(7) . ?
O12 Sn4B 2.208(6) . ?
O14 Sn4A 1.873(9) . ?
O14 Sn3 2.045(4) . ?
O14 Sn4B 2.149(8) . ?
O14 Sn3 2.170(4) 2_677 ?
O15 H15 0.8400 . ?
O17 H17 0.8400 . ?
Sn1 Sn1 3.2936(6) 2_756 ?
Sn3 Sn3 3.2885(8) 2_677 ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C78A H78A 0.9900 . ?
C78A H78B 0.9900 . ?
C78B H78C 0.9900 . ?
C78B H78D 0.9900 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 123.9(4) . . ?
O2 C1 C2 120.0(4) . . ?
O1 C1 C2 116.1(4) . . ?
C3 C2 C7 119.4(4) . . ?
C3 C2 C1 119.6(4) . . ?
C7 C2 C1 120.9(4) . . ?
C2 C3 C4 120.0(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 N1 123.0(5) . . ?
C4 C5 N1 116.5(5) . . ?
C5 C6 C7 119.2(5) . . ?
C5 C6 H6A 120.4 . . ?
C7 C6 H6A 120.4 . . ?
C6 C7 C2 120.9(5) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
N1 C8 C9 121.8(7) . . ?
N1 C8 H8A 119.1 . . ?
C9 C8 H8A 119.1 . . ?
C14 C9 C10 120.4(7) . . ?
C14 C9 C8 120.2(7) . . ?
C10 C9 C8 119.4(8) . . ?
C11 C10 C9 119.0(11) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C12 C11 C10 120.5(11) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 121.9(9) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 O9 125.3(9) . . ?
C12 C13 C14 118.2(12) . . ?
O9 C13 C14 116.5(11) . . ?
O9 C15 H15A 109.5 . . ?
O9 C15 H15B 109.4 . . ?
H15A C15 H15B 109.5 . . ?
O9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O8 C14 C9 123.9(6) . . ?
O8 C14 C13 116.1(9) . . ?
C9 C14 C13 120.0(9) . . ?
O3 C16 O4 119.0(4) . . ?
O3 C16 C17 123.1(4) . . ?
O4 C16 C17 117.9(4) . . ?
C22 C17 C18 118.9(4) . . ?
C22 C17 C16 121.6(4) . . ?
C18 C17 C16 119.5(4) . . ?
C19 C18 C17 120.9(5) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.2(5) . . ?
C21 C20 N2 115.8(5) . . ?
C19 C20 N2 125.0(4) . . ?
C20 C21 C22 120.5(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
N2 C23 C24 120.3(5) . . ?
N2 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C29 C24 C25 119.2(5) . . ?
C29 C24 C23 121.4(4) . . ?
C25 C24 C23 119.4(5) . . ?
C26 C25 C24 119.7(5) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 121.0(5) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
O7 C28 C27 125.3(5) . . ?
O7 C28 C29 115.7(5) . . ?
C27 C28 C29 119.0(5) . . ?
O6 C29 C24 122.1(5) . . ?
O6 C29 C28 117.4(5) . . ?
C24 C29 C28 120.6(5) . . ?
O7 C30 H30A 109.5 . . ?
O7 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O7 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 Sn2 116.0(3) . . ?
C32 C31 H31A 108.3 . . ?
Sn2 C31 H31A 108.3 . . ?
C32 C31 H31B 108.3 . . ?
Sn2 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
C33 C32 C31 113.0(4) . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 C34 111.7(5) . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 Sn2 120.8(5) . . ?
C36 C35 H35A 107.1 . . ?
Sn2 C35 H35A 107.1 . . ?
C36 C35 H35B 107.1 . . ?
Sn2 C35 H35B 107.1 . . ?
H35A C35 H35B 106.8 . . ?
C35 C36 C37 120.1(8) . . ?
C35 C36 H36A 107.3 . . ?
C37 C36 H36A 107.3 . . ?
C35 C36 H36B 107.3 . . ?
C37 C36 H36B 107.3 . . ?
H36A C36 H36B 106.9 . . ?
C38A C37 C36 110.2(10) . . ?
C36 C37 C38B 116.4(16) . . ?
C38A C37 H37A 109.6 . . ?
C36 C37 H37A 109.6 . . ?
C38A C37 H37B 109.6 . . ?
C36 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C40 C39 Sn1 111.7(3) . . ?
C40 C39 H39A 109.3 . . ?
Sn1 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
Sn1 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 113.7(4) . . ?
C41 C40 H40A 108.8 . . ?
C39 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C39 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C42 C41 C40 112.1(5) . . ?
C42 C41 H41A 109.2 . . ?
C40 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C40 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 Sn1 113.9(3) . . ?
C44 C43 H43A 108.8 . . ?
Sn1 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
Sn1 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C45 C44 C43 112.4(5) . . ?
C45 C44 H44A 109.1 . . ?
C43 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
C43 C44 H44B 109.1 . . ?
H44A C44 H44B 107.9 . . ?
C44 C45 C46 112.3(7) . . ?
C44 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
C44 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O10 C47 O11 124.6(6) . . ?
O10 C47 C48 119.4(6) . . ?
O11 C47 C48 116.0(5) . . ?
C53 C48 C49 118.6(5) . . ?
C53 C48 C47 121.2(5) . . ?
C49 C48 C47 120.2(5) . . ?
C50 C49 C48 121.0(6) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C49 C50 C51 120.5(6) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C52 C51 C50 118.6(5) . . ?
C52 C51 N3 117.7(5) . . ?
C50 C51 N3 123.7(5) . . ?
C51 C52 C53 120.8(5) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C48 C53 C52 120.7(5) . . ?
C48 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
N3 C54 C55 121.8(5) . . ?
N3 C54 H54 119.1 . . ?
C55 C54 H54 119.1 . . ?
C60 C55 C56 118.8(5) . . ?
C60 C55 C54 120.9(5) . . ?
C56 C55 C54 120.2(5) . . ?
C57 C56 C55 120.4(5) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C56 C57 C58 120.4(5) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C59 C58 C57 120.3(5) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C58 C59 O18 125.5(5) . . ?
C58 C59 C60 120.4(5) . . ?
O18 C59 C60 114.2(5) . . ?
O17 C60 C59 118.4(4) . . ?
O17 C60 C55 121.9(5) . . ?
C59 C60 C55 119.7(5) . . ?
O18 C61 H61A 109.5 . . ?
O18 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O18 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O13 C62 O12 121.8(8) . . ?
O13 C62 C63 121.8(7) . . ?
O12 C62 C63 116.3(8) . . ?
C68 C63 C64 117.7(8) . . ?
C68 C63 C62 120.1(8) . . ?
C64 C63 C62 122.0(7) . . ?
C63 C64 C65 121.8(8) . . ?
C63 C64 H64 119.1 . . ?
C65 C64 H64 119.1 . . ?
C66 C65 C64 121.7(9) . . ?
C66 C65 H65 119.1 . . ?
C64 C65 H65 119.1 . . ?
C65 C66 C67 116.1(7) . . ?
C65 C66 N4 116.7(8) . . ?
C67 C66 N4 127.1(7) . . ?
C66 C67 C68 122.6(8) . . ?
C66 C67 H67 118.7 . . ?
C68 C67 H67 118.7 . . ?
C63 C68 C67 120.0(9) . . ?
C63 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
N4 C69 C70 120.4(7) . . ?
N4 C69 H69 119.8 . . ?
C70 C69 H69 119.8 . . ?
C75 C70 C71 119.6(7) . . ?
C75 C70 C69 122.6(6) . . ?
C71 C70 C69 117.8(7) . . ?
C72 C71 C70 120.0(7) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C73 120.1(6) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C74 C73 C72 121.2(7) . . ?
C74 C73 H73 119.4 . . ?
C72 C73 H73 119.4 . . ?
O16 C74 C73 125.0(7) . . ?
O16 C74 C75 115.5(6) . . ?
C73 C74 C75 119.5(8) . . ?
O15 C75 C74 118.3(7) . . ?
O15 C75 C70 122.3(7) . . ?
C74 C75 C70 119.4(6) . . ?
O16 C76 H76A 109.5 . . ?
O16 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O16 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78A C77 Sn3 130.0(8) . . ?
C78B C77 Sn3 126.6(10) . . ?
C78A C77 H77A 104.8 . . ?
Sn3 C77 H77A 104.8 . . ?
C78A C77 H77B 104.8 . . ?
Sn3 C77 H77B 104.8 . . ?
H77A C77 H77B 105.8 . . ?
C80 C79 C78B 125.9(14) . . ?
C80 C79 C78A 84.9(11) . . ?
C80 C79 H79A 114.5 . . ?
C78A C79 H79A 114.5 . . ?
C80 C79 H79B 114.5 . . ?
C78A C79 H79B 114.5 . . ?
H79A C79 H79B 111.6 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 Sn3 122.9(6) . . ?
C82 C81 H81A 106.6 . . ?
Sn3 C81 H81A 106.6 . . ?
C82 C81 H81B 106.6 . . ?
Sn3 C81 H81B 106.6 . . ?
H81A C81 H81B 106.6 . . ?
C81 C82 C83 116.3(11) . . ?
C81 C82 H82A 108.2 . . ?
C83 C82 H82A 108.2 . . ?
C81 C82 H82B 108.2 . . ?
C83 C82 H82B 108.2 . . ?
H82A C82 H82B 107.4 . . ?
C82 C83 C84 109.9(17) . . ?
C82 C83 H83A 109.7 . . ?
C84 C83 H83A 109.7 . . ?
C82 C83 H83B 109.7 . . ?
C84 C83 H83B 109.7 . . ?
H83A C83 H83B 108.2 . . ?
C86 C85 Sn4A 119.8(7) . . ?
C86 C85 Sn4B 118.7(7) . . ?
C86 C85 H85A 107.4 . . ?
Sn4A C85 H85A 107.4 . . ?
C86 C85 H85B 107.4 . . ?
Sn4A C85 H85B 107.4 . . ?
H85A C85 H85B 106.9 . . ?
C85 C86 C87 110.3(9) . . ?
C85 C86 H86A 109.6 . . ?
C87 C86 H86A 109.6 . . ?
C85 C86 H86B 109.6 . . ?
C87 C86 H86B 109.6 . . ?
H86A C86 H86B 108.1 . . ?
C88 C87 C86 109.8(10) . . ?
C88 C87 H87A 109.7 . . ?
C86 C87 H87A 109.7 . . ?
C88 C87 H87B 109.7 . . ?
C86 C87 H87B 109.7 . . ?
H87A C87 H87B 108.2 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 Sn4B 115.8(5) . . ?
C90 C89 Sn4A 110.3(5) . . ?
C90 C89 H89A 109.6 . . ?
Sn4A C89 H89A 109.6 . . ?
C90 C89 H89B 109.6 . . ?
Sn4A C89 H89B 109.6 . . ?
H89A C89 H89B 108.1 . . ?
C91 C90 C89 113.9(9) . . ?
C91 C90 H90A 108.8 . . ?
C89 C90 H90A 108.8 . . ?
C91 C90 H90B 108.8 . . ?
C89 C90 H90B 108.8 . . ?
H90A C90 H90B 107.7 . . ?
C90 C91 C92 108.8(10) . . ?
C90 C91 H91A 109.9 . . ?
C92 C91 H91A 109.9 . . ?
C90 C91 H91B 109.9 . . ?
C92 C91 H91B 109.9 . . ?
H91A C91 H91B 108.3 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C8 N1 C5 119.5(5) . . ?
C23 N2 C20 123.4(5) . . ?
C54 N3 C51 121.7(5) . . ?
C69 N4 C66 120.5(7) . . ?
C1 O1 Sn1 135.8(3) . . ?
C1 O2 Sn2 139.0(3) . . ?
C16 O4 Sn2 115.3(3) . . ?
Sn2 O5 Sn1 137.75(16) . . ?
Sn2 O5 Sn1 118.52(14) . 2_756 ?
Sn1 O5 Sn1 103.58(12) . 2_756 ?
C29 O6 H6 109.5 . . ?
C28 O7 C30 116.4(4) . . ?
C14 O8 H8 109.5 . . ?
C15 O9 C13 127.5(16) . . ?
C47 O10 Sn4A 131.1(5) . . ?
C47 O10 Sn4B 136.6(5) . . ?
C47 O11 Sn3 132.9(4) . . ?
C62 O12 Sn4A 120.9(6) . . ?
C62 O12 Sn4B 113.7(6) . . ?
Sn4A O14 Sn3 137.0(3) . . ?
Sn3 O14 Sn4B 136.8(2) . . ?
Sn4A O14 Sn3 120.2(2) . 2_677 ?
Sn3 O14 Sn3 102.52(19) . 2_677 ?
Sn4B O14 Sn3 120.7(2) . 2_677 ?
C75 O15 H15 109.5 . . ?
C74 O16 C76 116.3(6) . . ?
C60 O17 H17 109.5 . . ?
C59 O18 C61 115.6(4) . . ?
O5 Sn1 C43 106.32(15) . . ?
O5 Sn1 C39 106.05(16) . . ?
C43 Sn1 C39 146.57(19) . . ?
O5 Sn1 O5 76.42(12) . 2_756 ?
C43 Sn1 O5 97.36(16) . 2_756 ?
C39 Sn1 O5 98.09(17) . 2_756 ?
O5 Sn1 O1 91.22(12) . . ?
C43 Sn1 O1 84.77(17) . . ?
C39 Sn1 O1 86.42(18) . . ?
O5 Sn1 O1 167.58(12) 2_756 . ?
O5 Sn1 Sn1 39.20(8) . 2_756 ?
C43 Sn1 Sn1 104.96(13) . 2_756 ?
C39 Sn1 Sn1 105.28(14) . 2_756 ?
O5 Sn1 Sn1 37.23(8) 2_756 2_756 ?
O1 Sn1 Sn1 130.41(9) . 2_756 ?
O5 Sn2 C35 109.79(18) . . ?
O5 Sn2 C31 110.50(16) . . ?
C35 Sn2 C31 139.7(2) . . ?
O5 Sn2 O4 79.03(12) . . ?
C35 Sn2 O4 96.16(19) . . ?
C31 Sn2 O4 93.25(15) . . ?
O5 Sn2 O2 89.63(12) . . ?
C35 Sn2 O2 88.59(19) . . ?
C31 Sn2 O2 89.75(15) . . ?
O4 Sn2 O2 168.61(12) . . ?
O14 Sn3 C81 108.3(3) . . ?
O14 Sn3 C77 105.2(3) . . ?
C81 Sn3 C77 146.3(4) . . ?
O14 Sn3 O14 77.48(19) . 2_677 ?
C81 Sn3 O14 94.5(3) . 2_677 ?
C77 Sn3 O14 96.3(3) . 2_677 ?
O14 Sn3 O11 89.89(17) . . ?
C81 Sn3 O11 87.6(3) . . ?
C77 Sn3 O11 88.8(4) . . ?
O14 Sn3 O11 167.23(17) 2_677 . ?
O14 Sn3 Sn3 40.10(12) . 2_677 ?
C81 Sn3 Sn3 104.3(2) . 2_677 ?
C77 Sn3 Sn3 103.6(2) . 2_677 ?
O14 Sn3 Sn3 37.38(11) 2_677 2_677 ?
O11 Sn3 Sn3 129.97(12) . 2_677 ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O14 Sn4A C85 115.2(5) . . ?
O14 Sn4A O12 83.7(3) . . ?
C85 Sn4A O12 97.3(3) . . ?
O14 Sn4A C89 110.4(3) . . ?
C85 Sn4A C89 133.5(5) . . ?
O12 Sn4A C89 96.2(3) . . ?
O14 Sn4A O10 94.1(3) . . ?
C85 Sn4A O10 81.7(3) . . ?
O12 Sn4A O10 176.9(5) . . ?
C89 Sn4A O10 86.6(3) . . ?
C89 Sn4B O14 108.0(3) . . ?
C89 Sn4B C85 146.9(5) . . ?
O14 Sn4B C85 103.7(4) . . ?
C89 Sn4B O12 101.2(3) . . ?
O14 Sn4B O12 76.6(3) . . ?
C85 Sn4B O12 95.3(3) . . ?
C89 Sn4B O10 91.3(3) . . ?
O14 Sn4B O10 86.8(3) . . ?
C85 Sn4B O10 80.9(3) . . ?
O12 Sn4B O10 161.7(4) . . ?
C77 C78A C79 109.9(12) . . ?
C77 C78A H78A 109.7 . . ?
C79 C78A H78A 109.7 . . ?
C77 C78A H78B 109.7 . . ?
C79 C78A H78B 109.7 . . ?
H78A C78A H78B 108.2 . . ?
C77 C78B C79 116.4(12) . . ?
C77 C78B H78C 108.2 . . ?
C79 C78B H78C 108.2 . . ?
C77 C78B H78D 108.2 . . ?
C79 C78B H78D 108.2 . . ?
H78C C78B H78D 107.3 . . ?
C37 C38A H38A 109.5 . . ?
C37 C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37 C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37 C38B H38D 109.5 . . ?
C37 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 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
O2 C1 C2 C3 -1.2(7) . . . . ?
O1 C1 C2 C3 179.5(5) . . . . ?
O2 C1 C2 C7 179.1(4) . . . . ?
O1 C1 C2 C7 -0.2(7) . . . . ?
C7 C2 C3 C4 -1.3(8) . . . . ?
C1 C2 C3 C4 179.0(5) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
C3 C4 C5 C6 2.4(8) . . . . ?
C3 C4 C5 N1 -177.8(5) . . . . ?
C4 C5 C6 C7 -1.5(8) . . . . ?
N1 C5 C6 C7 178.6(5) . . . . ?
C5 C6 C7 C2 -0.8(8) . . . . ?
C3 C2 C7 C6 2.2(8) . . . . ?
C1 C2 C7 C6 -178.1(5) . . . . ?
N1 C8 C9 C14 -1.9(10) . . . . ?
N1 C8 C9 C10 176.9(7) . . . . ?
C14 C9 C10 C11 0.7(15) . . . . ?
C8 C9 C10 C11 -178.1(10) . . . . ?
C9 C10 C11 C12 -1(2) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C11 C12 C13 O9 176.9(13) . . . . ?
C11 C12 C13 C14 -2(2) . . . . ?
C10 C9 C14 O8 177.8(8) . . . . ?
C8 C9 C14 O8 -3.4(11) . . . . ?
C10 C9 C14 C13 -1.5(12) . . . . ?
C8 C9 C14 C13 177.4(7) . . . . ?
C12 C13 C14 O8 -177.1(10) . . . . ?
O9 C13 C14 O8 3.6(12) . . . . ?
C12 C13 C14 C9 2.2(14) . . . . ?
O9 C13 C14 C9 -177.0(8) . . . . ?
O3 C16 C17 C22 -179.9(4) . . . . ?
O4 C16 C17 C22 0.6(6) . . . . ?
O3 C16 C17 C18 1.7(7) . . . . ?
O4 C16 C17 C18 -177.8(4) . . . . ?
C22 C17 C18 C19 -2.3(7) . . . . ?
C16 C17 C18 C19 176.1(4) . . . . ?
C17 C18 C19 C20 0.5(7) . . . . ?
C18 C19 C20 C21 1.3(7) . . . . ?
C18 C19 C20 N2 178.9(4) . . . . ?
C19 C20 C21 C22 -1.3(7) . . . . ?
N2 C20 C21 C22 -179.1(4) . . . . ?
C20 C21 C22 C17 -0.4(8) . . . . ?
C18 C17 C22 C21 2.2(7) . . . . ?
C16 C17 C22 C21 -176.1(4) . . . . ?
N2 C23 C24 C29 -4.5(8) . . . . ?
N2 C23 C24 C25 175.2(5) . . . . ?
C29 C24 C25 C26 0.2(8) . . . . ?
C23 C24 C25 C26 -179.4(5) . . . . ?
C24 C25 C26 C27 -0.5(8) . . . . ?
C25 C26 C27 C28 1.2(8) . . . . ?
C26 C27 C28 O7 178.2(5) . . . . ?
C26 C27 C28 C29 -1.6(8) . . . . ?
C25 C24 C29 O6 179.8(5) . . . . ?
C23 C24 C29 O6 -0.5(8) . . . . ?
C25 C24 C29 C28 -0.6(7) . . . . ?
C23 C24 C29 C28 179.1(5) . . . . ?
O7 C28 C29 O6 1.1(7) . . . . ?
C27 C28 C29 O6 -179.1(5) . . . . ?
O7 C28 C29 C24 -178.5(5) . . . . ?
C27 C28 C29 C24 1.3(8) . . . . ?
Sn2 C31 C32 C33 -65.9(5) . . . . ?
C31 C32 C33 C34 179.6(4) . . . . ?
Sn2 C35 C36 C37 -179.7(9) . . . . ?
C35 C36 C37 C38A 114.5(15) . . . . ?
C35 C36 C37 C38B 31(2) . . . . ?
Sn1 C39 C40 C41 179.3(4) . . . . ?
C39 C40 C41 C42 176.6(5) . . . . ?
Sn1 C43 C44 C45 172.8(4) . . . . ?
C43 C44 C45 C46 -175.3(7) . . . . ?
O10 C47 C48 C53 8.3(10) . . . . ?
O11 C47 C48 C53 -174.2(6) . . . . ?
O10 C47 C48 C49 -171.6(6) . . . . ?
O11 C47 C48 C49 5.9(9) . . . . ?
C53 C48 C49 C50 0.4(9) . . . . ?
C47 C48 C49 C50 -179.6(6) . . . . ?
C48 C49 C50 C51 -0.1(9) . . . . ?
C49 C50 C51 C52 0.7(9) . . . . ?
C49 C50 C51 N3 177.9(5) . . . . ?
C50 C51 C52 C53 -1.6(8) . . . . ?
N3 C51 C52 C53 -179.0(5) . . . . ?
C49 C48 C53 C52 -1.4(9) . . . . ?
C47 C48 C53 C52 178.7(6) . . . . ?
C51 C52 C53 C48 2.0(9) . . . . ?
N3 C54 C55 C60 4.0(8) . . . . ?
N3 C54 C55 C56 -178.6(5) . . . . ?
C60 C55 C56 C57 0.8(8) . . . . ?
C54 C55 C56 C57 -176.6(5) . . . . ?
C55 C56 C57 C58 0.6(9) . . . . ?
C56 C57 C58 C59 -0.5(9) . . . . ?
C57 C58 C59 O18 179.5(5) . . . . ?
C57 C58 C59 C60 -1.0(8) . . . . ?
C58 C59 C60 O17 -179.0(5) . . . . ?
O18 C59 C60 O17 0.5(7) . . . . ?
C58 C59 C60 C55 2.4(8) . . . . ?
O18 C59 C60 C55 -178.1(4) . . . . ?
C56 C55 C60 O17 179.2(5) . . . . ?
C54 C55 C60 O17 -3.4(7) . . . . ?
C56 C55 C60 C59 -2.3(7) . . . . ?
C54 C55 C60 C59 175.1(5) . . . . ?
O13 C62 C63 C68 3.2(13) . . . . ?
O12 C62 C63 C68 -179.2(8) . . . . ?
O13 C62 C63 C64 178.1(9) . . . . ?
O12 C62 C63 C64 -4.2(12) . . . . ?
C68 C63 C64 C65 -0.9(16) . . . . ?
C62 C63 C64 C65 -176.0(9) . . . . ?
C63 C64 C65 C66 -2.0(17) . . . . ?
C64 C65 C66 C67 3.7(15) . . . . ?
C64 C65 C66 N4 179.8(9) . . . . ?
C65 C66 C67 C68 -2.7(16) . . . . ?
N4 C66 C67 C68 -178.3(10) . . . . ?
C64 C63 C68 C67 1.9(16) . . . . ?
C62 C63 C68 C67 177.0(10) . . . . ?
C66 C67 C68 C63 0.0(18) . . . . ?
N4 C69 C70 C75 0.0(11) . . . . ?
N4 C69 C70 C71 177.5(6) . . . . ?
C75 C70 C71 C72 -0.4(10) . . . . ?
C69 C70 C71 C72 -178.0(6) . . . . ?
C70 C71 C72 C73 -1.7(10) . . . . ?
C71 C72 C73 C74 1.4(10) . . . . ?
C72 C73 C74 O16 179.4(7) . . . . ?
C72 C73 C74 C75 1.2(11) . . . . ?
O16 C74 C75 O15 -1.8(11) . . . . ?
C73 C74 C75 O15 176.6(7) . . . . ?
O16 C74 C75 C70 178.3(7) . . . . ?
C73 C74 C75 C70 -3.3(12) . . . . ?
C71 C70 C75 O15 -176.9(7) . . . . ?
C69 C70 C75 O15 0.5(12) . . . . ?
C71 C70 C75 C74 2.9(11) . . . . ?
C69 C70 C75 C74 -179.7(7) . . . . ?
Sn3 C81 C82 C83 -175.3(14) . . . . ?
C81 C82 C83 C84 154.8(19) . . . . ?
Sn4A C85 C86 C87 -158.6(8) . . . . ?
Sn4B C85 C86 C87 -167.8(8) . . . . ?
C85 C86 C87 C88 -177.1(10) . . . . ?
Sn4B C89 C90 C91 178.2(7) . . . . ?
Sn4A C89 C90 C91 -179.5(7) . . . . ?
C89 C90 C91 C92 177.2(9) . . . . ?
C9 C8 N1 C5 -177.3(5) . . . . ?
C6 C5 N1 C8 -36.5(8) . . . . ?
C4 C5 N1 C8 143.6(6) . . . . ?
C24 C23 N2 C20 -178.3(4) . . . . ?
C21 C20 N2 C23 -161.6(5) . . . . ?
C19 C20 N2 C23 20.7(8) . . . . ?
C55 C54 N3 C51 -177.1(5) . . . . ?
C52 C51 N3 C54 -153.8(5) . . . . ?
C50 C51 N3 C54 29.0(8) . . . . ?
C70 C69 N4 C66 -178.8(6) . . . . ?
C65 C66 N4 C69 170.1(8) . . . . ?
C67 C66 N4 C69 -14.3(13) . . . . ?
O2 C1 O1 Sn1 -6.8(8) . . . . ?
C2 C1 O1 Sn1 172.5(3) . . . . ?
O1 C1 O2 Sn2 22.7(8) . . . . ?
C2 C1 O2 Sn2 -156.5(3) . . . . ?
O3 C16 O4 Sn2 -5.9(5) . . . . ?
C17 C16 O4 Sn2 173.6(3) . . . . ?
C27 C28 O7 C30 -14.2(8) . . . . ?
C29 C28 O7 C30 165.6(5) . . . . ?
C12 C13 O9 C15 -21(2) . . . . ?
C14 C13 O9 C15 158.2(15) . . . . ?
O11 C47 O10 Sn4A -6.3(11) . . . . ?
C48 C47 O10 Sn4A 170.9(5) . . . . ?
O11 C47 O10 Sn4B 0.8(12) . . . . ?
C48 C47 O10 Sn4B 178.0(5) . . . . ?
O10 C47 O11 Sn3 39.7(10) . . . . ?
C48 C47 O11 Sn3 -137.6(5) . . . . ?
O13 C62 O12 Sn4A -10.8(11) . . . . ?
C63 C62 O12 Sn4A 171.6(5) . . . . ?
O13 C62 O12 Sn4B -7.5(10) . . . . ?
C63 C62 O12 Sn4B 174.9(5) . . . . ?
C73 C74 O16 C76 10.6(12) . . . . ?
C75 C74 O16 C76 -171.1(7) . . . . ?
C58 C59 O18 C61 -9.3(7) . . . . ?
C60 C59 O18 C61 171.1(4) . . . . ?
Sn3 O14 Sn4A C85 89.4(5) . . . . ?
Sn3 O14 Sn4A C85 -83.9(4) 2_677 . . . ?
Sn3 O14 Sn4A O12 -175.5(4) . . . . ?
Sn3 O14 Sn4A O12 11.2(3) 2_677 . . . ?
Sn3 O14 Sn4A C89 -81.1(5) . . . . ?
Sn3 O14 Sn4A C89 105.6(3) 2_677 . . . ?
Sn3 O14 Sn4A O10 6.7(5) . . . . ?
Sn3 O14 Sn4A O10 -166.6(2) 2_677 . . . ?
Sn3 C77 C78A C79 154.0(10) . . . . ?
C80 C79 C78A C77 167.0(15) . . . . ?
Sn3 C77 C78B C79 -165.6(11) . . . . ?
C80 C79 C78B C77 68(2) . . . . ?

_refine_diff_density_max         2.377
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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 1895988'
loop_
_audit_author_name
_audit_author_address
'Hari Pada Nayek'
;Indian Institute of Technology ISM Dhanbad
India
;
_audit_update_record             
;
2019-04-03 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;
_audit_creation_date             2019-03-27
_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        ?
_chemical_formula_moiety         'C38 H42 N2 O8 Sn'
_chemical_formula_sum            'C38 H42 N2 O8 Sn'
_chemical_formula_weight         773.42
_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'
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   17.1050(5)
_cell_length_b                   7.0549(2)
_cell_length_c                   30.0023(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.318(2)
_cell_angle_gamma                90
_cell_volume                     3619.54(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28066
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.466
_cell_measurement_theta_min      2.382
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            25517
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.382
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3222
_reflns_number_total             3566
_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
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_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    'ShelXL (Sheldrick, 2015)'
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3566
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.078
_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)+(0.0354P)²+0.7666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0654
_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, All O(H) groups
2.a Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C18(H18A,H18B,
 H18C)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C7(H7), C8(H8), C5(H5), C4(H4), C10(H10), C12(H12), C11(H11)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 1.2500 0.43749(3) 0.0000 0.03884(8) Uani 1 2 d S T P . .
O2 O 1.14865(10) 0.4601(2) 0.06490(5) 0.0539(4) Uani 1 1 d . . . . .
O1 O 1.18902(8) 0.2106(2) 0.02831(4) 0.0527(4) Uani 1 1 d . . . . .
O3 O 0.88810(12) 0.4795(3) 0.21535(6) 0.0723(5) Uani 1 1 d . . . . .
H3 H 0.9159 0.4272 0.1972 0.109 Uiso 1 1 calc GR . . . .
N1 N 0.96310(10) 0.1961(3) 0.17886(5) 0.0470(4) Uani 1 1 d . . . . .
O4 O 0.80051(12) 0.6024(3) 0.27982(6) 0.0785(6) Uani 1 1 d . . . . .
C1 C 1.14602(11) 0.2873(3) 0.05832(6) 0.0432(5) Uani 1 1 d . . . . .
C3 C 1.08804(14) -0.0312(3) 0.07294(8) 0.0532(6) Uani 1 1 d . . . . .
H3A H 1.1164 -0.0804 0.0495 0.064 Uiso 1 1 calc R . . . .
C6 C 1.00460(12) 0.1128(3) 0.14350(7) 0.0437(5) Uani 1 1 d . . . . .
C2 C 1.09473(11) 0.1588(3) 0.08388(6) 0.0405(4) Uani 1 1 d . . . . .
C13 C 0.82628(14) 0.4209(3) 0.28364(8) 0.0534(6) Uani 1 1 d . . . . .
C7 C 1.05236(11) 0.2311(3) 0.11890(6) 0.0405(4) Uani 1 1 d . . . . .
H7 H 1.0559 0.3592 0.1260 0.049 Uiso 1 1 calc R . . . .
C14 C 0.87261(12) 0.3572(3) 0.24882(7) 0.0495(5) Uani 1 1 d . . . . .
C9 C 0.90144(12) 0.1724(3) 0.24958(7) 0.0498(5) Uani 1 1 d . . . . .
C8 C 0.94762(13) 0.0983(3) 0.21336(7) 0.0506(5) Uani 1 1 d . . . . .
H8 H 0.9666 -0.0250 0.2154 0.061 Uiso 1 1 calc R . . . .
C16 C 1.33250(13) 0.5564(3) 0.04893(7) 0.0503(5) Uani 1 1 d . . . . .
C5 C 0.99760(15) -0.0767(3) 0.13157(8) 0.0573(6) Uani 1 1 d . . . . .
H5 H 0.9645 -0.1559 0.1472 0.069 Uiso 1 1 calc R . . . .
C4 C 1.03950(15) -0.1477(4) 0.09665(8) 0.0644(7) Uani 1 1 d . . . . .
H4 H 1.0350 -0.2751 0.0890 0.077 Uiso 1 1 calc R . . . .
C10 C 0.88433(18) 0.0546(4) 0.28538(9) 0.0723(8) Uani 1 1 d . . . . .
H10 H 0.9039 -0.0683 0.2864 0.087 Uiso 1 1 calc R . . . .
C12 C 0.80979(15) 0.3017(4) 0.31796(8) 0.0674(7) Uani 1 1 d . . . . .
H12 H 0.7786 0.3437 0.3410 0.081 Uiso 1 1 calc R . . . .
C17 C 1.33527(18) 0.4290(5) 0.08949(9) 0.0836(10) Uani 1 1 d . . . . .
H17A H 1.3529 0.3051 0.0811 0.125 Uiso 1 1 calc R . . . .
H17B H 1.3707 0.4812 0.1115 0.125 Uiso 1 1 calc R . . . .
H17C H 1.2840 0.4197 0.1016 0.125 Uiso 1 1 calc R . . . .
C15 C 0.74598(17) 0.6640(5) 0.31184(8) 0.0820(9) Uani 1 1 d . . . . .
H15A H 0.7319 0.7935 0.3060 0.123 Uiso 1 1 calc R . . . .
H15B H 0.7001 0.5859 0.3100 0.123 Uiso 1 1 calc R . . . .
H15C H 0.7692 0.6541 0.3412 0.123 Uiso 1 1 calc R . . . .
C19 C 1.41388(14) 0.5654(4) 0.02899(9) 0.0754(9) Uani 1 1 d . . . . .
H19A H 1.4125 0.6462 0.0032 0.113 Uiso 1 1 calc R . . . .
H19B H 1.4504 0.6155 0.0507 0.113 Uiso 1 1 calc R . . . .
H19C H 1.4299 0.4404 0.0205 0.113 Uiso 1 1 calc R . . . .
C11 C 0.83899(19) 0.1193(4) 0.31882(9) 0.0833(9) Uani 1 1 d . . . . .
H11 H 0.8276 0.0398 0.3425 0.100 Uiso 1 1 calc R . . . .
C18 C 1.30457(17) 0.7545(4) 0.06145(10) 0.0886(9) Uani 1 1 d . . . . .
H18A H 1.3031 0.8335 0.0354 0.133 Uiso 1 1 calc R . . . .
H18B H 1.2531 0.7466 0.0735 0.133 Uiso 1 1 calc R . . . .
H18C H 1.3399 0.8081 0.0834 0.133 Uiso 1 1 calc R . . . .


_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 2.1007(14) . ?
Sn1 O1 2.1007(14) 2_755 ?
Sn1 C16 2.181(2) . ?
Sn1 C16 2.180(2) 2_755 ?
O2 C1 1.236(3) . ?
O1 C1 1.294(2) . ?
O3 H3 0.8200 . ?
O3 C14 1.355(3) . ?
N1 C6 1.417(2) . ?
N1 C8 1.277(3) . ?
O4 C13 1.358(3) . ?
O4 C15 1.422(3) . ?
C1 C2 1.487(3) . ?
C3 H3A 0.9300 . ?
C3 C2 1.385(3) . ?
C3 C4 1.378(3) . ?
C6 C7 1.391(3) . ?
C6 C5 1.389(3) . ?
C2 C7 1.387(2) . ?
C13 C14 1.400(3) . ?
C13 C12 1.364(3) . ?
C7 H7 0.9300 . ?
C14 C9 1.394(3) . ?
C9 C8 1.455(3) . ?
C9 C10 1.394(3) . ?
C8 H8 0.9300 . ?
C16 C17 1.513(3) . ?
C16 C19 1.529(3) . ?
C16 C18 1.527(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.377(3) . ?
C4 H4 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.361(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.380(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C11 H11 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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 80.72(7) . 2_755 ?
O1 Sn1 C16 109.91(7) 2_755 2_755 ?
O1 Sn1 C16 104.22(7) 2_755 . ?
O1 Sn1 C16 104.22(7) . 2_755 ?
O1 Sn1 C16 109.91(7) . . ?
C16 Sn1 C16 134.75(12) 2_755 . ?
C1 O1 Sn1 104.95(13) . . ?
C14 O3 H3 109.5 . . ?
C8 N1 C6 119.99(19) . . ?
C13 O4 C15 116.6(2) . . ?
O2 C1 O1 120.32(18) . . ?
O2 C1 C2 122.60(18) . . ?
O1 C1 C2 117.09(19) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C4 C3 C2 120.2(2) . . ?
C7 C6 N1 117.34(19) . . ?
C5 C6 N1 123.38(19) . . ?
C5 C6 C7 119.24(18) . . ?
C3 C2 C1 120.97(17) . . ?
C3 C2 C7 119.58(18) . . ?
C7 C2 C1 119.45(19) . . ?
O4 C13 C14 115.4(2) . . ?
O4 C13 C12 124.9(2) . . ?
C12 C13 C14 119.7(2) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 C6 120.34(19) . . ?
C2 C7 H7 119.8 . . ?
O3 C14 C13 118.2(2) . . ?
O3 C14 C9 122.20(19) . . ?
C9 C14 C13 119.6(2) . . ?
C14 C9 C8 121.44(19) . . ?
C14 C9 C10 119.3(2) . . ?
C10 C9 C8 119.2(2) . . ?
N1 C8 C9 122.5(2) . . ?
N1 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C17 C16 Sn1 108.71(17) . . ?
C17 C16 C19 109.1(2) . . ?
C17 C16 C18 110.5(2) . . ?
C19 C16 Sn1 109.49(15) . . ?
C18 C16 Sn1 108.45(16) . . ?
C18 C16 C19 110.5(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H5 119.9 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 120.0 . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C11 120.5(2) . . ?
C11 C12 H12 119.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C11 C12 120.7(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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 O2 -0.9(2) . . . . ?
Sn1 O1 C1 C2 179.23(14) . . . . ?
O2 C1 C2 C3 174.2(2) . . . . ?
O2 C1 C2 C7 -5.1(3) . . . . ?
O1 C1 C2 C3 -6.0(3) . . . . ?
O1 C1 C2 C7 174.67(17) . . . . ?
O3 C14 C9 C8 -2.4(4) . . . . ?
O3 C14 C9 C10 179.0(2) . . . . ?
N1 C6 C7 C2 179.89(17) . . . . ?
N1 C6 C5 C4 179.7(2) . . . . ?
O4 C13 C14 O3 0.7(3) . . . . ?
O4 C13 C14 C9 -179.6(2) . . . . ?
O4 C13 C12 C11 -179.9(3) . . . . ?
C1 C2 C7 C6 -179.38(18) . . . . ?
C3 C2 C7 C6 1.3(3) . . . . ?
C6 N1 C8 C9 -176.4(2) . . . . ?
C6 C5 C4 C3 -0.7(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C13 C14 C9 C8 177.9(2) . . . . ?
C13 C14 C9 C10 -0.7(4) . . . . ?
C13 C12 C11 C10 -0.4(5) . . . . ?
C7 C6 C5 C4 2.1(4) . . . . ?
C14 C13 C12 C11 0.6(4) . . . . ?
C14 C9 C8 N1 -1.2(4) . . . . ?
C14 C9 C10 C11 0.9(4) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C8 N1 C6 C7 -149.1(2) . . . . ?
C8 N1 C6 C5 33.3(3) . . . . ?
C8 C9 C10 C11 -177.8(3) . . . . ?
C5 C6 C7 C2 -2.4(3) . . . . ?
C4 C3 C2 C1 -179.2(2) . . . . ?
C4 C3 C2 C7 0.1(3) . . . . ?
C10 C9 C8 N1 177.5(3) . . . . ?
C12 C13 C14 O3 -179.7(2) . . . . ?
C12 C13 C14 C9 0.0(4) . . . . ?
C15 O4 C13 C14 172.9(2) . . . . ?
C15 O4 C13 C12 -6.7(4) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 1895987'
loop_
_audit_author_name
_audit_author_address
'Hari Pada Nayek'
;Indian Institute of Technology ISM Dhanbad
India
;
_audit_update_record             
;
2019-04-03 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;
_audit_creation_date             2019-03-28
_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        ?
_chemical_formula_moiety         'C92 H120 N4 O18 Sn4'
_chemical_formula_sum            'C92 H120 N4 O18 Sn4'
_chemical_formula_weight         2044.67
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7100(10)
_cell_length_b                   13.7077(9)
_cell_length_c                   17.9931(10)
_cell_angle_alpha                69.121(5)
_cell_angle_beta                 71.678(6)
_cell_angle_gamma                68.071(7)
_cell_volume                     2447.9(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    21165
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.997
_cell_measurement_theta_min      1.997
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0896
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21165
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         1.997
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7557
_reflns_number_total             10449
_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
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.171
_refine_diff_density_min         -1.819
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         10449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0849
_refine_ls_restrained_S_all      1.037
_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)+(0.1587P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2285
_refine_ls_wR_factor_ref         0.2510
_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.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
 C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C5(H5), C6(H6), C7(H7A), C8(H8), C10(H10), C11(H11), C12(H12),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C38(H38A,H38B,
 H38C), C42(H42A,H42B,H42C), C46(H46A,H46B,H46C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.49607(4) 0.46800(3) 0.59787(2) 0.04196(17) Uani 1 1 d . . . . .
Sn2 Sn 0.32873(4) 0.33997(3) 0.52552(2) 0.04243(18) Uani 1 1 d . . . . .
O1 O 0.3995(6) 0.3588(4) 0.7036(3) 0.0680(15) Uani 1 1 d . . . . .
O2 O 0.3292(5) 0.2654(4) 0.6590(3) 0.0599(12) Uani 1 1 d . . . . .
O3 O 0.5756(7) 0.2256(5) 1.0265(3) 0.0813(17) Uani 1 1 d . . . . .
H3 H 0.5476 0.2077 0.9985 0.122 Uiso 1 1 calc GR . . . .
O4 O 0.6665(7) 0.2447(6) 1.1340(4) 0.097(2) Uani 1 1 d . . . . .
O5 O 0.3641(5) 0.4206(3) 0.3937(2) 0.0545(11) Uani 1 1 d . . . . .
O6 O 0.2456(6) 0.3307(5) 0.3887(3) 0.0768(17) Uani 1 1 d . . . . .
O7 O 0.1022(6) 0.2941(5) 0.1048(3) 0.0757(16) Uani 1 1 d . . . . .
H7 H 0.1254 0.3277 0.1240 0.114 Uiso 1 1 calc GR . . . .
O8 O -0.0155(8) 0.2402(7) 0.0313(5) 0.115(3) Uani 1 1 d . . . . .
O9 O 0.4329(4) 0.4341(3) 0.5189(2) 0.0434(9) Uani 1 1 d . . . . .
N1 N 0.4188(6) 0.1616(5) 0.9930(3) 0.0634(16) Uani 1 1 d . . . . .
N2 N 0.2360(6) 0.4151(5) 0.0967(3) 0.0582(15) Uani 1 1 d . . . . .
C1 C 0.3521(7) 0.2842(5) 0.7142(4) 0.0484(15) Uani 1 1 d . . . . .
C2 C 0.3411(6) 0.2060(5) 0.7971(4) 0.0476(14) Uani 1 1 d . . . . .
C3 C 0.3842(7) 0.2139(5) 0.8579(4) 0.0536(16) Uani 1 1 d . . . . .
H3A H 0.4236 0.2672 0.8453 0.064 Uiso 1 1 calc R . . . .
C4 C 0.3712(7) 0.1476(5) 0.9345(4) 0.0577(17) Uani 1 1 d . . . . .
C5 C 0.3124(8) 0.0654(6) 0.9524(4) 0.067(2) Uani 1 1 d . . . . .
H5 H 0.3016 0.0184 1.0045 0.080 Uiso 1 1 calc R . . . .
C6 C 0.2716(8) 0.0561(6) 0.8917(5) 0.070(2) Uani 1 1 d . . . . .
H6 H 0.2347 0.0015 0.9033 0.083 Uiso 1 1 calc R . . . .
C7 C 0.2842(7) 0.1253(5) 0.8150(4) 0.0546(16) Uani 1 1 d . . . . .
H7A H 0.2551 0.1185 0.7752 0.066 Uiso 1 1 calc R . . . .
C8 C 0.3751(8) 0.1292(6) 1.0685(4) 0.066(2) Uani 1 1 d . . . . .
H8 H 0.3119 0.0955 1.0863 0.079 Uiso 1 1 calc R . . . .
C9 C 0.4239(8) 0.1446(6) 1.1278(4) 0.068(2) Uani 1 1 d . . . . .
C10 C 0.3758(9) 0.1068(9) 1.2118(5) 0.088(3) Uani 1 1 d . . . . .
H10 H 0.3129 0.0730 1.2284 0.105 Uiso 1 1 calc R . . . .
C11 C 0.4187(12) 0.1182(10) 1.2687(5) 0.104(3) Uani 1 1 d . . . . .
H11 H 0.3818 0.0971 1.3235 0.124 Uiso 1 1 calc R . . . .
C12 C 0.5195(9) 0.1622(7) 1.2444(5) 0.079(2) Uani 1 1 d . . . . .
H12 H 0.5529 0.1665 1.2833 0.095 Uiso 1 1 calc R . . . .
C13 C 0.5687(9) 0.1986(6) 1.1638(5) 0.074(2) Uani 1 1 d . . . . .
C14 C 0.5244(9) 0.1903(6) 1.1045(4) 0.069(2) Uani 1 1 d . . . . .
C15 C 0.7209(12) 0.2503(10) 1.1903(7) 0.113(4) Uani 1 1 d . . . . .
H15A H 0.7927 0.2767 1.1623 0.170 Uiso 1 1 calc GR . . . .
H15B H 0.7471 0.1789 1.2264 0.170 Uiso 1 1 calc GR . . . .
H15C H 0.6605 0.2992 1.2211 0.170 Uiso 1 1 calc GR . . . .
C16 C 0.3138(7) 0.3935(5) 0.3525(4) 0.0520(16) Uani 1 1 d . . . . .
C17 C 0.3327(6) 0.4392(5) 0.2629(4) 0.0511(15) Uani 1 1 d . . . . .
C18 C 0.4088(8) 0.5081(6) 0.2229(4) 0.0591(18) Uani 1 1 d . . . . .
H18 H 0.4489 0.5255 0.2515 0.071 Uiso 1 1 calc R . . . .
C19 C 0.4230(9) 0.5493(7) 0.1402(5) 0.080(3) Uani 1 1 d . . . . .
H19 H 0.4713 0.5972 0.1130 0.096 Uiso 1 1 calc R . . . .
C20 C 0.3678(8) 0.5222(6) 0.0958(4) 0.070(2) Uani 1 1 d . . . . .
H20 H 0.3797 0.5509 0.0397 0.084 Uiso 1 1 calc R . . . .
C21 C 0.2944(7) 0.4515(6) 0.1358(4) 0.0552(17) Uani 1 1 d . . . . .
C22 C 0.2793(7) 0.4100(5) 0.2197(3) 0.0503(15) Uani 1 1 d . . . . .
H22 H 0.2319 0.3614 0.2470 0.060 Uiso 1 1 calc R . . . .
C23 C 0.2335(8) 0.4540(6) 0.0211(4) 0.064(2) Uani 1 1 d . . . . .
H23 H 0.2748 0.5064 -0.0100 0.077 Uiso 1 1 calc R . . . .
C24 C 0.1703(8) 0.4212(6) -0.0185(4) 0.0628(19) Uani 1 1 d . . . . .
C25 C 0.1703(10) 0.4685(7) -0.1007(5) 0.084(3) Uani 1 1 d . . . . .
H25 H 0.2141 0.5195 -0.1298 0.100 Uiso 1 1 calc R . . . .
C26 C 0.1089(11) 0.4431(9) -0.1401(6) 0.098(3) Uani 1 1 d . . . . .
H26 H 0.1092 0.4769 -0.1951 0.117 Uiso 1 1 calc R . . . .
C27 C 0.0454(9) 0.3654(9) -0.0969(6) 0.084(3) Uani 1 1 d . . . . .
H27 H 0.0027 0.3475 -0.1235 0.101 Uiso 1 1 calc R . . . .
C28 C 0.0444(8) 0.3145(8) -0.0158(6) 0.078(2) Uani 1 1 d . . . . .
C29 C 0.1073(8) 0.3414(7) 0.0266(5) 0.065(2) Uani 1 1 d . . . . .
C30 C -0.0776(12) 0.2029(13) -0.0086(8) 0.128(5) Uani 1 1 d . . . . .
H30A H -0.1420 0.2638 -0.0320 0.192 Uiso 1 1 calc GR . . . .
H30B H -0.1148 0.1485 0.0309 0.192 Uiso 1 1 calc GR . . . .
H30C H -0.0165 0.1723 -0.0506 0.192 Uiso 1 1 calc GR . . . .
C31 C 0.1340(7) 0.4308(6) 0.5490(5) 0.0654(19) Uani 1 1 d . . . . .
H31A H 0.1293 0.5076 0.5307 0.078 Uiso 1 1 calc R . . . .
H31B H 0.0937 0.4193 0.5145 0.078 Uiso 1 1 calc R . . . .
C32 C 0.0556(9) 0.4100(8) 0.6335(6) 0.090(3) Uani 1 1 d . . . . .
H32A H 0.1026 0.4037 0.6716 0.108 Uiso 1 1 calc R . . . .
H32B H -0.0199 0.4713 0.6370 0.108 Uiso 1 1 calc R . . . .
C33 C 0.0199(11) 0.3083(10) 0.6560(7) 0.105(3) Uani 1 1 d . . . . .
H33A H 0.0959 0.2471 0.6537 0.126 Uiso 1 1 calc R . . . .
H33B H -0.0237 0.3140 0.6161 0.126 Uiso 1 1 calc R . . . .
C34 C -0.0664(12) 0.2842(11) 0.7429(6) 0.122(4) Uani 1 1 d . . . . .
H34A H -0.1381 0.3472 0.7474 0.184 Uiso 1 1 calc GR . . . .
H34B H -0.0197 0.2679 0.7833 0.184 Uiso 1 1 calc GR . . . .
H34C H -0.0943 0.2229 0.7511 0.184 Uiso 1 1 calc GR . . . .
C35 C 0.4424(7) 0.1801(5) 0.5133(4) 0.0580(17) Uani 1 1 d . . . . .
H35A H 0.4587 0.1806 0.4569 0.070 Uiso 1 1 calc R . . . .
H35B H 0.5227 0.1642 0.5266 0.070 Uiso 1 1 calc R . . . .
C36 C 0.3854(8) 0.0897(5) 0.5657(5) 0.075(2) Uani 1 1 d . . . . .
H36A H 0.3571 0.0955 0.6212 0.090 Uiso 1 1 calc R . . . .
H36B H 0.4496 0.0200 0.5658 0.090 Uiso 1 1 calc R . . . .
C37 C 0.2747(9) 0.0921(7) 0.5370(6) 0.089(3) Uani 1 1 d . . . . .
H37A H 0.3039 0.0764 0.4846 0.106 Uiso 1 1 calc R . . . .
H37B H 0.2137 0.1640 0.5312 0.106 Uiso 1 1 calc R . . . .
C38 C 0.2103(13) 0.0017(10) 0.6030(8) 0.138(5) Uani 1 1 d . . . . .
H38A H 0.2595 -0.0693 0.5957 0.207 Uiso 1 1 calc GR . . . .
H38B H 0.1267 0.0179 0.5958 0.207 Uiso 1 1 calc GR . . . .
H38C H 0.2063 0.0028 0.6568 0.207 Uiso 1 1 calc GR . . . .
C39 C 0.3533(7) 0.5994(5) 0.6405(4) 0.0599(18) Uani 1 1 d . . . . .
H39A H 0.3514 0.5861 0.6975 0.072 Uiso 1 1 calc R . . . .
H39B H 0.3760 0.6663 0.6110 0.072 Uiso 1 1 calc R . . . .
C40 C 0.2235(7) 0.6160(6) 0.6318(5) 0.0610(17) Uani 1 1 d . . . . .
H40A H 0.2013 0.5486 0.6603 0.073 Uiso 1 1 calc R . . . .
H40B H 0.2246 0.6311 0.5747 0.073 Uiso 1 1 calc R . . . .
C41 C 0.1232(8) 0.7074(7) 0.6640(6) 0.086(3) Uani 1 1 d . . . . .
H41A H 0.1233 0.6926 0.7209 0.103 Uiso 1 1 calc R . . . .
H41B H 0.1452 0.7748 0.6350 0.103 Uiso 1 1 calc R . . . .
C42 C -0.0068(10) 0.7244(9) 0.6569(9) 0.140(5) Uani 1 1 d . . . . .
H42A H -0.0246 0.7803 0.6080 0.210 Uiso 1 1 calc GR . . . .
H42B H -0.0662 0.7465 0.7030 0.210 Uiso 1 1 calc GR . . . .
H42C H -0.0133 0.6575 0.6553 0.210 Uiso 1 1 calc GR . . . .
C43 C 0.6672(7) 0.3432(5) 0.6174(5) 0.0638(18) Uani 1 1 d . . . . .
H43A H 0.7367 0.3710 0.5825 0.077 Uiso 1 1 calc R . . . .
H43B H 0.6731 0.3282 0.6732 0.077 Uiso 1 1 calc R . . . .
C44 C 0.6833(7) 0.2376(5) 0.6023(5) 0.068(2) Uani 1 1 d . . . . .
H44A H 0.6717 0.2531 0.5477 0.081 Uiso 1 1 calc R . . . .
H44B H 0.6175 0.2069 0.6400 0.081 Uiso 1 1 calc R . . . .
C45 C 0.8093(12) 0.1526(8) 0.6109(9) 0.124(5) Uani 1 1 d . . . . .
H45A H 0.8750 0.1865 0.5784 0.149 Uiso 1 1 calc R . . . .
H45B H 0.8161 0.1310 0.6672 0.149 Uiso 1 1 calc R . . . .
C46 C 0.8334(11) 0.0553(8) 0.5876(9) 0.137(5) Uani 1 1 d . . . . .
H46A H 0.7849 0.0716 0.5481 0.206 Uiso 1 1 calc GR . . . .
H46B H 0.8099 -0.0002 0.6347 0.206 Uiso 1 1 calc GR . . . .
H46C H 0.9213 0.0296 0.5645 0.206 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 Sn1 3.2920(8) 2_666 ?
Sn1 O1 2.240(5) . ?
Sn1 O9 2.043(4) . ?
Sn1 O9 2.152(4) 2_666 ?
Sn1 C39 2.135(6) . ?
Sn1 C43 2.126(7) . ?
Sn2 O2 2.251(4) . ?
Sn2 O5 2.208(4) . ?
Sn2 O9 2.035(4) . ?
Sn2 C31 2.140(7) . ?
Sn2 C35 2.146(6) . ?
O1 C1 1.269(8) . ?
O2 C1 1.235(7) . ?
O3 H3 0.8200 . ?
O3 C14 1.329(8) . ?
O4 C13 1.383(11) . ?
O4 C15 1.392(11) . ?
O5 C16 1.293(7) . ?
O6 C16 1.261(8) . ?
O7 H7 0.8200 . ?
O7 C29 1.315(9) . ?
O8 C28 1.339(11) . ?
O8 C30 1.473(12) . ?
O9 Sn1 2.152(4) 2_666 ?
N1 C4 1.431(9) . ?
N1 C8 1.267(8) . ?
N2 C21 1.423(8) . ?
N2 C23 1.277(9) . ?
C1 C2 1.495(8) . ?
C2 C3 1.390(9) . ?
C2 C7 1.390(9) . ?
C3 H3A 0.9300 . ?
C3 C4 1.353(9) . ?
C4 C5 1.424(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.367(10) . ?
C7 H7A 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.465(11) . ?
C9 C10 1.412(10) . ?
C9 C14 1.417(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.349(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.403(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.363(11) . ?
C13 C14 1.377(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.483(8) . ?
C17 C18 1.395(9) . ?
C17 C22 1.369(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.390(10) . ?
C21 C22 1.387(9) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.438(10) . ?
C24 C25 1.387(10) . ?
C24 C29 1.411(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.350(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(14) . ?
C27 H27 0.9300 . ?
C27 C28 1.374(13) . ?
C28 C29 1.422(11) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.498(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.487(14) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.570(13) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.503(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.524(12) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.612(12) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.501(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.509(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.491(13) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.501(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.513(12) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.441(14) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 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 Sn1 130.19(13) . 2_666 ?
O9 Sn1 Sn1 39.49(11) . 2_666 ?
O9 Sn1 Sn1 37.13(10) 2_666 2_666 ?
O9 Sn1 O1 167.25(16) 2_666 . ?
O9 Sn1 O1 90.72(17) . . ?
O9 Sn1 O9 76.63(16) . 2_666 ?
O9 Sn1 C39 108.3(2) . . ?
O9 Sn1 C43 106.5(2) . . ?
C39 Sn1 Sn1 105.8(2) . 2_666 ?
C39 Sn1 O1 85.6(2) . . ?
C39 Sn1 O9 96.8(2) . 2_666 ?
C43 Sn1 Sn1 105.8(2) . 2_666 ?
C43 Sn1 O1 86.5(3) . . ?
C43 Sn1 O9 98.5(2) . 2_666 ?
C43 Sn1 C39 144.4(3) . . ?
O5 Sn2 O2 167.97(17) . . ?
O9 Sn2 O2 89.92(16) . . ?
O9 Sn2 O5 79.00(15) . . ?
O9 Sn2 C31 108.4(2) . . ?
O9 Sn2 C35 112.6(2) . . ?
C31 Sn2 O2 92.5(2) . . ?
C31 Sn2 O5 95.5(3) . . ?
C31 Sn2 C35 139.0(3) . . ?
C35 Sn2 O2 85.1(2) . . ?
C35 Sn2 O5 94.8(2) . . ?
C1 O1 Sn1 136.7(4) . . ?
C1 O2 Sn2 138.6(4) . . ?
C14 O3 H3 109.5 . . ?
C13 O4 C15 117.5(7) . . ?
C16 O5 Sn2 114.2(4) . . ?
C29 O7 H7 109.5 . . ?
C28 O8 C30 117.2(9) . . ?
Sn1 O9 Sn1 103.37(16) . 2_666 ?
Sn2 O9 Sn1 119.40(18) . 2_666 ?
Sn2 O9 Sn1 137.2(2) . . ?
C8 N1 C4 120.7(7) . . ?
C23 N2 C21 122.9(7) . . ?
O1 C1 C2 116.2(5) . . ?
O2 C1 O1 124.2(6) . . ?
O2 C1 C2 119.0(6) . . ?
C3 C2 C1 121.2(6) . . ?
C7 C2 C1 119.8(6) . . ?
C7 C2 C3 118.9(6) . . ?
C2 C3 H3A 118.6 . . ?
C4 C3 C2 122.9(6) . . ?
C4 C3 H3A 118.6 . . ?
C3 C4 N1 118.9(6) . . ?
C3 C4 C5 117.8(7) . . ?
C5 C4 N1 123.2(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(6) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(7) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 H7A 120.3 . . ?
C6 C7 C2 119.4(7) . . ?
C6 C7 H7A 120.3 . . ?
N1 C8 H8 119.9 . . ?
N1 C8 C9 120.2(8) . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 119.7(8) . . ?
C10 C9 C14 117.8(8) . . ?
C14 C9 C8 122.4(7) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.9(10) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(8) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(8) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 O4 124.2(8) . . ?
C12 C13 C14 121.6(9) . . ?
C14 C13 O4 114.2(7) . . ?
O3 C14 C9 120.8(8) . . ?
O3 C14 C13 120.0(8) . . ?
C13 C14 C9 119.2(7) . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C16 C17 120.0(5) . . ?
O6 C16 O5 120.0(6) . . ?
O6 C16 C17 119.9(5) . . ?
C18 C17 C16 119.9(6) . . ?
C22 C17 C16 119.7(5) . . ?
C22 C17 C18 120.3(6) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 C17 118.1(7) . . ?
C19 C18 H18 121.0 . . ?
C18 C19 H19 118.9 . . ?
C18 C19 C20 122.2(7) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.5(7) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 N2 124.6(6) . . ?
C22 C21 N2 116.8(6) . . ?
C22 C21 C20 118.6(6) . . ?
C17 C22 C21 121.3(6) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
N2 C23 H23 118.3 . . ?
N2 C23 C24 123.5(8) . . ?
C24 C23 H23 118.3 . . ?
C25 C24 C23 120.1(7) . . ?
C25 C24 C29 120.1(7) . . ?
C29 C24 C23 119.8(7) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 C24 122.4(9) . . ?
C26 C25 H25 118.8 . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.7(9) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.4(8) . . ?
C28 C27 H27 119.3 . . ?
O8 C28 C27 125.9(9) . . ?
O8 C28 C29 113.6(8) . . ?
C27 C28 C29 120.5(9) . . ?
O7 C29 C24 123.5(7) . . ?
O7 C29 C28 119.6(8) . . ?
C24 C29 C28 117.0(7) . . ?
O8 C30 H30A 109.5 . . ?
O8 C30 H30B 109.5 . . ?
O8 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Sn2 C31 H31A 107.3 . . ?
Sn2 C31 H31B 107.3 . . ?
H31A C31 H31B 106.9 . . ?
C32 C31 Sn2 120.3(6) . . ?
C32 C31 H31A 107.3 . . ?
C32 C31 H31B 107.3 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 C31 111.2(8) . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
C32 C33 C34 113.6(9) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Sn2 C35 H35A 108.6 . . ?
Sn2 C35 H35B 108.6 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 Sn2 114.8(5) . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C35 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
C35 C36 C37 112.9(6) . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C36 C37 H37A 109.9 . . ?
C36 C37 H37B 109.9 . . ?
C36 C37 C38 108.9(8) . . ?
H37A C37 H37B 108.3 . . ?
C38 C37 H37A 109.9 . . ?
C38 C37 H37B 109.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Sn1 C39 H39A 108.6 . . ?
Sn1 C39 H39B 108.6 . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 Sn1 114.8(4) . . ?
C40 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C39 C40 H40A 108.7 . . ?
C39 C40 H40B 108.7 . . ?
C39 C40 C41 114.1(6) . . ?
H40A C40 H40B 107.6 . . ?
C41 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
C40 C41 H41A 108.5 . . ?
C40 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C42 C41 C40 115.0(8) . . ?
C42 C41 H41A 108.5 . . ?
C42 C41 H41B 108.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Sn1 C43 H43A 108.3 . . ?
Sn1 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C44 C43 Sn1 115.8(5) . . ?
C44 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
C43 C44 H44A 108.5 . . ?
C43 C44 H44B 108.5 . . ?
C43 C44 C45 115.0(7) . . ?
H44A C44 H44B 107.5 . . ?
C45 C44 H44A 108.5 . . ?
C45 C44 H44B 108.5 . . ?
C44 C45 H45A 108.2 . . ?
C44 C45 H45B 108.2 . . ?
H45A C45 H45B 107.4 . . ?
C46 C45 C44 116.3(10) . . ?
C46 C45 H45A 108.2 . . ?
C46 C45 H45B 108.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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 O2 -13.5(12) . . . . ?
Sn1 O1 C1 C2 157.6(5) . . . . ?
Sn1 C39 C40 C41 178.6(6) . . . . ?
Sn1 C43 C44 C45 176.0(8) . . . . ?
Sn2 O2 C1 O1 -7.8(12) . . . . ?
Sn2 O2 C1 C2 -178.7(5) . . . . ?
Sn2 O5 C16 O6 3.8(9) . . . . ?
Sn2 O5 C16 C17 -178.4(5) . . . . ?
Sn2 C31 C32 C33 -77.1(9) . . . . ?
Sn2 C35 C36 C37 71.5(8) . . . . ?
O1 C1 C2 C3 -1.7(10) . . . . ?
O1 C1 C2 C7 176.7(6) . . . . ?
O2 C1 C2 C3 170.0(6) . . . . ?
O2 C1 C2 C7 -11.7(10) . . . . ?
O4 C13 C14 O3 -0.1(11) . . . . ?
O4 C13 C14 C9 -179.8(7) . . . . ?
O5 C16 C17 C18 2.6(11) . . . . ?
O5 C16 C17 C22 179.9(6) . . . . ?
O6 C16 C17 C18 -179.6(7) . . . . ?
O6 C16 C17 C22 -2.2(11) . . . . ?
O8 C28 C29 O7 -0.1(12) . . . . ?
O8 C28 C29 C24 -178.6(8) . . . . ?
N1 C4 C5 C6 -178.6(7) . . . . ?
N1 C8 C9 C10 -179.1(7) . . . . ?
N1 C8 C9 C14 -3.3(12) . . . . ?
N2 C21 C22 C17 179.5(7) . . . . ?
N2 C23 C24 C25 179.1(8) . . . . ?
N2 C23 C24 C29 -0.4(12) . . . . ?
C1 C2 C3 C4 177.2(7) . . . . ?
C1 C2 C7 C6 -178.2(7) . . . . ?
C2 C3 C4 N1 179.8(6) . . . . ?
C2 C3 C4 C5 1.0(11) . . . . ?
C3 C2 C7 C6 0.2(10) . . . . ?
C3 C4 C5 C6 0.2(11) . . . . ?
C4 N1 C8 C9 -179.6(6) . . . . ?
C4 C5 C6 C7 -1.2(12) . . . . ?
C5 C6 C7 C2 1.0(12) . . . . ?
C7 C2 C3 C4 -1.2(10) . . . . ?
C8 N1 C4 C3 156.7(7) . . . . ?
C8 N1 C4 C5 -24.5(11) . . . . ?
C8 C9 C10 C11 179.3(9) . . . . ?
C8 C9 C14 O3 2.9(12) . . . . ?
C8 C9 C14 C13 -177.5(7) . . . . ?
C9 C10 C11 C12 -4.4(17) . . . . ?
C10 C9 C14 O3 178.7(7) . . . . ?
C10 C9 C14 C13 -1.7(12) . . . . ?
C10 C11 C12 C13 3.7(16) . . . . ?
C11 C12 C13 O4 178.9(9) . . . . ?
C11 C12 C13 C14 -2.1(13) . . . . ?
C12 C13 C14 O3 -179.2(7) . . . . ?
C12 C13 C14 C9 1.1(12) . . . . ?
C14 C9 C10 C11 3.4(14) . . . . ?
C15 O4 C13 C12 2.5(13) . . . . ?
C15 O4 C13 C14 -176.5(8) . . . . ?
C16 C17 C18 C19 -179.5(7) . . . . ?
C16 C17 C22 C21 179.7(6) . . . . ?
C17 C18 C19 C20 -2.1(14) . . . . ?
C18 C17 C22 C21 -2.9(11) . . . . ?
C18 C19 C20 C21 0.6(14) . . . . ?
C19 C20 C21 N2 -178.1(8) . . . . ?
C19 C20 C21 C22 -0.2(12) . . . . ?
C20 C21 C22 C17 1.4(11) . . . . ?
C21 N2 C23 C24 -177.4(7) . . . . ?
C22 C17 C18 C19 3.2(12) . . . . ?
C23 N2 C21 C20 -8.3(12) . . . . ?
C23 N2 C21 C22 173.7(7) . . . . ?
C23 C24 C25 C26 -177.8(9) . . . . ?
C23 C24 C29 O7 0.3(12) . . . . ?
C23 C24 C29 C28 178.6(7) . . . . ?
C24 C25 C26 C27 -1.1(15) . . . . ?
C25 C24 C29 O7 -179.2(8) . . . . ?
C25 C24 C29 C28 -0.8(11) . . . . ?
C25 C26 C27 C28 -0.2(15) . . . . ?
C26 C27 C28 O8 178.9(10) . . . . ?
C26 C27 C28 C29 0.9(14) . . . . ?
C27 C28 C29 O7 178.0(8) . . . . ?
C27 C28 C29 C24 -0.4(12) . . . . ?
C29 C24 C25 C26 1.6(14) . . . . ?
C30 O8 C28 C27 5.2(15) . . . . ?
C30 O8 C28 C29 -176.8(9) . . . . ?
C31 C32 C33 C34 -178.0(9) . . . . ?
C35 C36 C37 C38 -173.2(8) . . . . ?
C39 C40 C41 C42 -179.2(8) . . . . ?
C43 C44 C45 C46 -173.0(10) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
