#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:30:03 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286764 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062680.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7062680
loop_
_publ_author_name
'Mishra, Abhishek'
'Chaudhary, Simran'
'Kamboj, Nisha'
'Lama, Prem'
'Majumder, Moumita'
'Metre, Ramesh K.'
_publ_section_title
;
 Stabilization of unusual discrete diorganotin carboxylates using the
 intramolecular coordination approach: synthesis, structure, TD-DFT, and
 Hirshfeld surface analyses
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17129
_journal_page_last               17141
_journal_paper_doi               10.1039/D3NJ02228E
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C68 H60 N8 O12 Sn2'
_chemical_formula_weight         1418.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-04 deposited with the CCDC.	2023-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                114.565(2)
_cell_angle_beta                 95.928(2)
_cell_angle_gamma                110.400(2)
_cell_formula_units_Z            1
_cell_length_a                   11.341(2)
_cell_length_b                   12.832(3)
_cell_length_c                   13.512(3)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.48
_cell_volume                     1603.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28811
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.732
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.7453
_exptl_transmission_factor_min   0.6791
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0273P)²+0.5212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0528
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5214
_reflns_number_total             5631
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02228e2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7062679--7062683.cif.'
_cod_original_cell_volume        1603.6(5)
_cod_database_code               7062680
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.905
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.58700(2) 0.52543(2) 0.90615(2) 0.03570(5) Uani 1 1 d . . . . .
O1 O 0.64103(16) 0.38054(13) 0.79401(13) 0.0537(4) Uani 1 1 d . . . . .
O2 O 0.5606(2) 0.21649(17) 0.82425(17) 0.0804(6) Uani 1 1 d . . . . .
O3 O 0.8592(2) 0.2507(2) 0.4885(2) 0.0961(7) Uani 1 1 d . . . . .
O4 O 0.8158(3) 0.0144(2) 0.4301(2) 0.1090(8) Uani 1 1 d . . . . .
O5 O 0.6599(2) -0.11627(19) 0.5185(2) 0.0962(7) Uani 1 1 d . . . . .
O6 O 0.50256(13) 0.39793(12) 0.96210(11) 0.0412(3) Uani 1 1 d . . . . .
H1O6 H 0.502556 0.318392 0.934911 0.049 Uiso 1 1 calc R U . . .
N1 N 0.79333(18) 0.83374(16) 1.02938(15) 0.0523(4) Uani 1 1 d . . . . .
N2 N 0.67667(16) 0.77167(15) 0.96781(14) 0.0425(4) Uani 1 1 d . . . . .
N3 N 0.59421(18) 0.57995(18) 0.68261(15) 0.0522(4) Uani 1 1 d . . . . .
N4 N 0.68420(17) 0.59739(16) 0.75742(14) 0.0448(4) Uani 1 1 d . . . . .
C1 C 0.78393(19) 0.6309(2) 1.01261(17) 0.0437(5) Uani 1 1 d . . . . .
C2 C 0.8514(2) 0.5701(3) 1.0409(2) 0.0592(6) Uani 1 1 d . . . . .
H2 H 0.810288 0.482504 1.011858 0.071 Uiso 1 1 calc R U . . .
C3 C 0.9789(3) 0.6390(3) 1.1118(3) 0.0799(8) Uani 1 1 d . . . . .
H3 H 1.023031 0.597582 1.130294 0.096 Uiso 1 1 calc R U . . .
C4 C 1.0403(3) 0.7673(4) 1.1547(3) 0.0904(10) Uani 1 1 d . . . . .
H4 H 1.125797 0.813121 1.202972 0.108 Uiso 1 1 calc R U . . .
C5 C 0.9772(2) 0.8295(3) 1.1273(2) 0.0753(8) Uani 1 1 d . . . . .
H5 H 1.019910 0.916985 1.155879 0.090 Uiso 1 1 calc R U . . .
C6 C 0.8483(2) 0.7607(2) 1.05614(18) 0.0502(5) Uani 1 1 d . . . . .
C7 C 0.6241(2) 0.8413(2) 0.93280(18) 0.0479(5) Uani 1 1 d . . . . .
C8 C 0.7022(3) 0.9535(2) 0.9357(2) 0.0639(6) Uani 1 1 d . . . . .
H8 H 0.793273 0.988721 0.963325 0.077 Uiso 1 1 calc R U . . .
C9 C 0.6430(4) 1.0127(3) 0.8969(3) 0.0797(8) Uani 1 1 d . . . . .
H9 H 0.694714 1.088767 0.899570 0.096 Uiso 1 1 calc R U . . .
C10 C 0.5098(4) 0.9607(3) 0.8547(3) 0.0822(9) Uani 1 1 d . . . . .
H10 H 0.471202 1.001213 0.828679 0.099 Uiso 1 1 calc R U . . .
C11 C 0.4328(3) 0.8492(3) 0.8507(3) 0.0786(8) Uani 1 1 d . . . . .
H11 H 0.341939 0.813720 0.821242 0.094 Uiso 1 1 calc R U . . .
C12 C 0.4896(2) 0.7886(2) 0.8903(2) 0.0608(6) Uani 1 1 d . . . . .
H12 H 0.437067 0.713059 0.888101 0.073 Uiso 1 1 calc R U . . .
C13 C 0.43663(19) 0.47922(18) 0.76690(16) 0.0409(4) Uani 1 1 d . . . . .
C14 C 0.3065(2) 0.4110(2) 0.7547(2) 0.0588(6) Uani 1 1 d . . . . .
H14 H 0.285232 0.383658 0.807088 0.071 Uiso 1 1 calc R U . . .
C15 C 0.2065(2) 0.3822(3) 0.6655(2) 0.0736(8) Uani 1 1 d . . . . .
H15 H 0.119299 0.336883 0.659255 0.088 Uiso 1 1 calc R U . . .
C16 C 0.2358(3) 0.4202(3) 0.5870(2) 0.0734(8) Uani 1 1 d . . . . .
H16 H 0.168672 0.401674 0.527889 0.088 Uiso 1 1 calc R U . . .
C17 C 0.3648(2) 0.4859(3) 0.59571(19) 0.0626(6) Uani 1 1 d . . . . .
H17 H 0.385173 0.511263 0.542001 0.075 Uiso 1 1 calc R U . . .
C18 C 0.4649(2) 0.5144(2) 0.68471(17) 0.0459(5) Uani 1 1 d . . . . .
C19 C 0.8143(2) 0.6663(2) 0.75721(18) 0.0495(5) Uani 1 1 d . . . . .
C20 C 0.9138(2) 0.6482(3) 0.8044(2) 0.0668(7) Uani 1 1 d . . . . .
H20 H 0.895739 0.592341 0.833822 0.080 Uiso 1 1 calc R U . . .
C21 C 1.0419(3) 0.7147(3) 0.8075(3) 0.0866(9) Uani 1 1 d . . . . .
H21 H 1.110093 0.702857 0.838655 0.104 Uiso 1 1 calc R U . . .
C22 C 1.0681(3) 0.7979(3) 0.7646(3) 0.0847(9) Uani 1 1 d . . . . .
H22 H 1.154126 0.842989 0.767850 0.102 Uiso 1 1 calc R U . . .
C23 C 0.9695(3) 0.8145(3) 0.7176(3) 0.0799(8) Uani 1 1 d . . . . .
H23 H 0.987814 0.869752 0.687568 0.096 Uiso 1 1 calc R U . . .
C24 C 0.8412(3) 0.7495(2) 0.7141(2) 0.0654(6) Uani 1 1 d . . . . .
H24 H 0.773720 0.761923 0.682820 0.078 Uiso 1 1 calc R U . . .
C25 C 0.6158(2) 0.2680(2) 0.77216(18) 0.0454(5) Uani 1 1 d . . . . .
C26 C 0.6619(2) 0.1971(2) 0.67685(17) 0.0449(5) Uani 1 1 d . . . . .
C27 C 0.7369(2) 0.2602(2) 0.62753(19) 0.0529(5) Uani 1 1 d . . . . .
H27 H 0.754800 0.344677 0.650677 0.063 Uiso 1 1 calc R U . . .
C28 C 0.7854(2) 0.1971(3) 0.5433(2) 0.0635(6) Uani 1 1 d . . . . .
C29 C 0.7598(3) 0.0710(3) 0.5094(2) 0.0689(7) Uani 1 1 d . . . . .
C30 C 0.6820(3) 0.0078(2) 0.5577(2) 0.0636(6) Uani 1 1 d . . . . .
C31 C 0.6327(2) 0.0703(2) 0.64120(19) 0.0513(5) Uani 1 1 d . . . . .
H31 H 0.580227 0.027583 0.673217 0.062 Uiso 1 1 calc R U . . .
C32 C 0.8658(4) 0.3666(4) 0.5039(4) 0.1201(14) Uani 1 1 d . . . . .
H32A H 0.778396 0.359753 0.485523 0.180 Uiso 1 1 calc R U . . .
H32B H 0.911760 0.389940 0.455166 0.180 Uiso 1 1 calc R U . . .
H32C H 0.911741 0.430439 0.581768 0.180 Uiso 1 1 calc R U . . .
C33A C 0.7469(7) -0.0715(6) 0.3303(5) 0.129(2) Uani 0.65 1 d . . P A 1
H33A H 0.678531 -0.139261 0.333030 0.194 Uiso 0.65 1 calc R U P A 1
H33B H 0.801436 -0.103755 0.289026 0.194 Uiso 0.65 1 calc R U P A 1
H33C H 0.708364 -0.036946 0.292730 0.194 Uiso 0.65 1 calc R U P A 1
C34 C 0.5752(3) -0.1872(3) 0.5581(3) 0.0925(10) Uani 1 1 d . . . . .
H34A H 0.610881 -0.150681 0.638637 0.139 Uiso 1 1 calc R U . . .
H34B H 0.565224 -0.273088 0.520645 0.139 Uiso 1 1 calc R U . . .
H34C H 0.490921 -0.186688 0.542188 0.139 Uiso 1 1 calc R U . . .
C33B C 0.9096(11) -0.0138(11) 0.4538(10) 0.121(4) Uani 0.35 1 d . . P A 2
H33D H 0.992228 0.059844 0.483715 0.181 Uiso 0.35 1 calc R U P A 2
H33E H 0.909586 -0.080600 0.386038 0.181 Uiso 0.35 1 calc R U P A 2
H33F H 0.896745 -0.041580 0.509401 0.181 Uiso 0.35 1 calc R U P A 2
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Sn1 C1 103.46(7) . . ?
O6 Sn1 C13 105.05(7) . . ?
C1 Sn1 C13 151.37(8) . . ?
O6 Sn1 O1 84.97(5) . . ?
C1 Sn1 O1 89.33(7) . . ?
C13 Sn1 O1 90.56(7) . . ?
O6 Sn1 O6 69.00(6) . 2_667 ?
C1 Sn1 O6 96.34(7) . 2_667 ?
C13 Sn1 O6 96.21(6) . 2_667 ?
O1 Sn1 O6 153.97(5) . 2_667 ?
C25 O1 Sn1 133.99(13) . . ?
C28 O3 C32 117.1(2) . . ?
C33A O4 C29 121.2(4) . . ?
C33B O4 C29 123.4(6) . . ?
C30 O5 C34 118.4(2) . . ?
Sn1 O6 Sn1 111.00(6) . 2_667 ?
Sn1 O6 H1O6 124.5 . . ?
Sn1 O6 H1O6 124.5 2_667 . ?
N2 N1 C6 114.46(17) . . ?
N1 N2 C7 114.96(17) . . ?
N4 N3 C18 114.70(17) . . ?
N3 N4 C19 114.70(17) . . ?
C6 C1 C2 118.2(2) . . ?
C6 C1 Sn1 121.27(15) . . ?
C2 C1 Sn1 120.48(17) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 120.9(2) . . ?
C1 C6 N1 124.04(19) . . ?
C5 C6 N1 115.0(2) . . ?
C12 C7 C8 120.3(2) . . ?
C12 C7 N2 116.68(19) . . ?
C8 C7 N2 123.0(2) . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 119.4(2) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C18 117.77(19) . . ?
C14 C13 Sn1 120.37(15) . . ?
C18 C13 Sn1 121.85(15) . . ?
C13 C14 C15 121.2(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.9(2) . . ?
C13 C18 N3 124.47(18) . . ?
C17 C18 N3 114.59(19) . . ?
C20 C19 C24 120.5(2) . . ?
C20 C19 N4 117.1(2) . . ?
C24 C19 N4 122.4(2) . . ?
C19 C20 C21 119.0(3) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 119.6(3) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
O2 C25 O1 124.89(19) . . ?
O2 C25 C26 119.81(19) . . ?
O1 C25 C26 115.28(18) . . ?
C27 C26 C31 120.4(2) . . ?
C27 C26 C25 119.38(19) . . ?
C31 C26 C25 120.2(2) . . ?
C26 C27 C28 119.8(2) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
O3 C28 C27 124.2(2) . . ?
O3 C28 C29 115.6(2) . . ?
C27 C28 C29 120.2(2) . . ?
O4 C29 C30 122.3(3) . . ?
O4 C29 C28 118.2(3) . . ?
C30 C29 C28 119.5(2) . . ?
O5 C30 C31 123.8(3) . . ?
O5 C30 C29 115.8(2) . . ?
C31 C30 C29 120.3(2) . . ?
C30 C31 C26 119.7(2) . . ?
C30 C31 H31 120.1 . . ?
C26 C31 H31 120.1 . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 C33A H33A 109.5 . . ?
O4 C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
O4 C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
O5 C34 H34A 109.5 . . ?
O5 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O5 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C33B H33D 109.5 . . ?
O4 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
O4 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O6 2.0619(13) . ?
Sn1 C1 2.121(2) . ?
Sn1 C13 2.1223(19) . ?
Sn1 O1 2.1845(14) . ?
Sn1 O6 2.1869(13) 2_667 ?
O1 C25 1.263(2) . ?
O2 C25 1.230(3) . ?
O3 C28 1.368(3) . ?
O3 C32 1.387(4) . ?
O4 C33A 1.262(6) . ?
O4 C33B 1.288(9) . ?
O4 C29 1.376(3) . ?
O5 C30 1.368(3) . ?
O5 C34 1.393(4) . ?
O6 H1O6 0.9300 . ?
N1 N2 1.251(2) . ?
N1 C6 1.429(3) . ?
N2 C7 1.429(3) . ?
N3 N4 1.246(2) . ?
N3 C18 1.424(3) . ?
N4 C19 1.432(3) . ?
C1 C6 1.379(3) . ?
C1 C2 1.394(3) . ?
C2 C3 1.381(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.363(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9300 . ?
C7 C12 1.375(3) . ?
C7 C8 1.385(3) . ?
C8 C9 1.384(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.362(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.379(3) . ?
C13 C18 1.389(3) . ?
C14 C15 1.389(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.364(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(3) . ?
C17 H17 0.9300 . ?
C19 C20 1.376(3) . ?
C19 C24 1.378(3) . ?
C20 C21 1.391(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.377(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.353(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.502(3) . ?
C26 C27 1.382(3) . ?
C26 C31 1.388(3) . ?
C27 C28 1.389(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.394(4) . ?
C29 C30 1.387(4) . ?
C30 C31 1.386(3) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C33B H33D 0.9600 . ?
C33B H33E 0.9600 . ?
C33B H33F 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 N2 C7 -175.09(17) . . . . ?
C18 N3 N4 C19 -178.43(17) . . . . ?
C6 C1 C2 C3 0.7(3) . . . . ?
Sn1 C1 C2 C3 -178.91(19) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C2 C1 C6 C5 -0.5(3) . . . . ?
Sn1 C1 C6 C5 179.14(18) . . . . ?
C2 C1 C6 N1 176.7(2) . . . . ?
Sn1 C1 C6 N1 -3.7(3) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C4 C5 C6 N1 -177.7(3) . . . . ?
N2 N1 C6 C1 4.4(3) . . . . ?
N2 N1 C6 C5 -178.3(2) . . . . ?
N1 N2 C7 C12 -164.1(2) . . . . ?
N1 N2 C7 C8 18.7(3) . . . . ?
C12 C7 C8 C9 1.0(4) . . . . ?
N2 C7 C8 C9 178.0(2) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C8 C7 C12 C11 -0.2(4) . . . . ?
N2 C7 C12 C11 -177.5(2) . . . . ?
C10 C11 C12 C7 -0.5(4) . . . . ?
C18 C13 C14 C15 -2.3(4) . . . . ?
Sn1 C13 C14 C15 178.6(2) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C14 C15 C16 C17 0.7(5) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?
C14 C13 C18 C17 2.4(3) . . . . ?
Sn1 C13 C18 C17 -178.43(17) . . . . ?
C14 C13 C18 N3 -177.1(2) . . . . ?
Sn1 C13 C18 N3 2.0(3) . . . . ?
C16 C17 C18 C13 -1.1(4) . . . . ?
C16 C17 C18 N3 178.5(2) . . . . ?
N4 N3 C18 C13 4.6(3) . . . . ?
N4 N3 C18 C17 -175.0(2) . . . . ?
N3 N4 C19 C20 -156.0(2) . . . . ?
N3 N4 C19 C24 25.3(3) . . . . ?
C24 C19 C20 C21 -0.3(4) . . . . ?
N4 C19 C20 C21 -179.0(2) . . . . ?
C19 C20 C21 C22 0.5(5) . . . . ?
C20 C21 C22 C23 -0.9(5) . . . . ?
C21 C22 C23 C24 1.2(5) . . . . ?
C20 C19 C24 C23 0.5(4) . . . . ?
N4 C19 C24 C23 179.2(2) . . . . ?
C22 C23 C24 C19 -1.0(4) . . . . ?
Sn1 O1 C25 O2 -8.9(4) . . . . ?
Sn1 O1 C25 C26 172.91(13) . . . . ?
O2 C25 C26 C27 -172.6(2) . . . . ?
O1 C25 C26 C27 5.7(3) . . . . ?
O2 C25 C26 C31 5.4(3) . . . . ?
O1 C25 C26 C31 -176.24(19) . . . . ?
C31 C26 C27 C28 -1.2(3) . . . . ?
C25 C26 C27 C28 176.8(2) . . . . ?
C32 O3 C28 C27 -11.8(5) . . . . ?
C32 O3 C28 C29 168.1(3) . . . . ?
C26 C27 C28 O3 179.3(2) . . . . ?
C26 C27 C28 C29 -0.7(4) . . . . ?
C33A O4 C29 C30 71.5(5) . . . . ?
C33B O4 C29 C30 -69.4(8) . . . . ?
C33A O4 C29 C28 -109.9(5) . . . . ?
C33B O4 C29 C28 109.2(7) . . . . ?
O3 C28 C29 O4 3.5(4) . . . . ?
C27 C28 C29 O4 -176.5(2) . . . . ?
O3 C28 C29 C30 -177.8(2) . . . . ?
C27 C28 C29 C30 2.1(4) . . . . ?
C34 O5 C30 C31 5.0(4) . . . . ?
C34 O5 C30 C29 -175.6(3) . . . . ?
O4 C29 C30 O5 -2.4(4) . . . . ?
C28 C29 C30 O5 179.0(2) . . . . ?
O4 C29 C30 C31 176.9(2) . . . . ?
C28 C29 C30 C31 -1.7(4) . . . . ?
O5 C30 C31 C26 179.1(2) . . . . ?
C29 C30 C31 C26 -0.3(4) . . . . ?
C27 C26 C31 C30 1.7(3) . . . . ?
C25 C26 C31 C30 -176.3(2) . . . . ?
