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#$Date: 2023-10-06 03:30:03 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286764 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062683.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_7062683
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            'C31 H21 N5 O4 Sn'
_chemical_formula_weight         646.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 113.157(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.485(7)
_cell_length_b                   15.878(8)
_cell_length_c                   14.951(8)
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.19
_cell_volume                     2725(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34575
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.774
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       Block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.393
_exptl_crystal_size_mid          0.341
_exptl_crystal_size_min          0.298
_exptl_transmission_factor_max   0.7453
_exptl_transmission_factor_min   0.6952
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0180
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0213P)²+1.2454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0469
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4342
_reflns_number_total             4788
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02228e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7062679--7062683.cif.'
_cod_original_cell_volume        2725(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062683
_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   0.698
_shelx_estimated_absorpt_t_max   0.758
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.71946(2) 0.66638(2) 0.44069(2) 0.03027(5) Uani 1 1 d . . . . .
O1 O 0.59608(11) 0.63246(8) 0.50737(9) 0.0383(3) Uani 1 1 d . . . . .
O2 O 0.55900(13) 0.54239(10) 0.60636(10) 0.0512(4) Uani 1 1 d . . . . .
O3 O 0.85991(11) 0.61512(8) 0.40204(10) 0.0409(3) Uani 1 1 d . . . . .
O4 O 0.94253(12) 0.49958(9) 0.37341(11) 0.0500(4) Uani 1 1 d . . . . .
N1 N 0.74509(13) 0.53229(9) 0.48310(11) 0.0328(3) Uani 1 1 d . . . . .
N2 N 0.69088(14) 0.84562(10) 0.53521(12) 0.0391(4) Uani 1 1 d . . . . .
N3 N 0.62589(13) 0.80364(10) 0.46382(11) 0.0341(3) Uani 1 1 d . . . . .
N4 N 0.68504(14) 0.78312(10) 0.25403(12) 0.0416(4) Uani 1 1 d . . . . .
N5 N 0.76011(13) 0.77983(10) 0.33901(12) 0.0363(4) Uani 1 1 d . . . . .
C1 C 0.60653(16) 0.56220(12) 0.55159(13) 0.0375(4) Uani 1 1 d . . . . .
C2 C 0.68559(16) 0.50002(12) 0.53187(13) 0.0375(4) Uani 1 1 d . . . . .
C3 C 0.69765(19) 0.41607(14) 0.55734(17) 0.0519(5) Uani 1 1 d . . . . .
H3 H 0.657707 0.393073 0.592522 0.062 Uiso 1 1 calc R U . . .
C4 C 0.7701(2) 0.36711(14) 0.52955(19) 0.0587(6) Uani 1 1 d . . . . .
H4 H 0.778348 0.310167 0.545359 0.070 Uiso 1 1 calc R U . . .
C5 C 0.83067(18) 0.40135(13) 0.47852(17) 0.0504(5) Uani 1 1 d . . . . .
H5 H 0.879198 0.368200 0.459218 0.060 Uiso 1 1 calc R U . . .
C6 C 0.81717(16) 0.48642(12) 0.45687(14) 0.0370(4) Uani 1 1 d . . . . .
C7 C 0.87947(16) 0.53616(12) 0.40609(13) 0.0369(4) Uani 1 1 d . . . . .
C8 C 0.83006(15) 0.72640(11) 0.56970(13) 0.0319(4) Uani 1 1 d . . . . .
C9 C 0.93159(17) 0.69031(13) 0.63514(15) 0.0411(5) Uani 1 1 d . . . . .
H9 H 0.955239 0.637893 0.621920 0.049 Uiso 1 1 calc R U . . .
C10 C 0.99799(18) 0.73216(15) 0.72025(15) 0.0507(5) Uani 1 1 d . . . . .
H10 H 1.065535 0.707100 0.764148 0.061 Uiso 1 1 calc R U . . .
C11 C 0.96570(19) 0.80996(16) 0.74083(16) 0.0525(6) Uani 1 1 d . . . . .
H11 H 1.011835 0.837829 0.797675 0.063 Uiso 1 1 calc R U . . .
C12 C 0.86489(18) 0.84650(13) 0.67705(15) 0.0454(5) Uani 1 1 d . . . . .
H12 H 0.842086 0.899079 0.690634 0.054 Uiso 1 1 calc R U . . .
C13 C 0.79752(16) 0.80459(12) 0.59251(14) 0.0344(4) Uani 1 1 d . . . . .
C14 C 0.51545(17) 0.84166(12) 0.40916(15) 0.0399(4) Uani 1 1 d . . . . .
C15 C 0.4963(2) 0.92685(15) 0.40814(19) 0.0622(6) Uani 1 1 d . . . . .
H15 H 0.556924 0.963316 0.442354 0.075 Uiso 1 1 calc R U . . .
C16 C 0.3857(2) 0.95768(18) 0.3555(2) 0.0792(8) Uani 1 1 d . . . . .
H16 H 0.371825 1.015299 0.354314 0.095 Uiso 1 1 calc R U . . .
C17 C 0.2964(2) 0.9041(2) 0.3052(2) 0.0726(8) Uani 1 1 d . . . . .
H17 H 0.222051 0.925336 0.270656 0.087 Uiso 1 1 calc R U . . .
C18 C 0.3165(2) 0.81982(19) 0.3057(2) 0.0694(7) Uani 1 1 d . . . . .
H18 H 0.256020 0.783570 0.270555 0.083 Uiso 1 1 calc R U . . .
C19 C 0.42586(18) 0.78819(16) 0.35793(17) 0.0540(6) Uani 1 1 d . . . . .
H19 H 0.439202 0.730521 0.358600 0.065 Uiso 1 1 calc R U . . .
C20 C 0.59215(16) 0.66030(11) 0.29750(13) 0.0339(4) Uani 1 1 d . . . . .
C21 C 0.50168(18) 0.60338(13) 0.26752(14) 0.0429(5) Uani 1 1 d . . . . .
H21 H 0.498576 0.561399 0.309809 0.051 Uiso 1 1 calc R U . . .
C22 C 0.41497(19) 0.60832(15) 0.17437(16) 0.0530(5) Uani 1 1 d . . . . .
H22 H 0.353615 0.570082 0.155076 0.064 Uiso 1 1 calc R U . . .
C23 C 0.4192(2) 0.66928(15) 0.11054(17) 0.0557(6) Uani 1 1 d . . . . .
H23 H 0.361027 0.671925 0.048211 0.067 Uiso 1 1 calc R U . . .
C24 C 0.50930(19) 0.72639(14) 0.13878(15) 0.0497(5) Uani 1 1 d . . . . .
H24 H 0.512432 0.767729 0.095803 0.060 Uiso 1 1 calc R U . . .
C25 C 0.59529(16) 0.72175(12) 0.23174(13) 0.0370(4) Uani 1 1 d . . . . .
C26 C 0.85064(19) 0.84139(12) 0.36121(15) 0.0429(5) Uani 1 1 d . . . . .
C27 C 0.8342(2) 0.91626(15) 0.31034(18) 0.0637(7) Uani 1 1 d . . . . .
H27 H 0.762315 0.929302 0.261655 0.076 Uiso 1 1 calc R U . . .
C28 C 0.9268(3) 0.97117(19) 0.3333(2) 0.0910(10) Uani 1 1 d . . . . .
H28 H 0.917298 1.021468 0.299170 0.109 Uiso 1 1 calc R U . . .
C29 C 1.0320(3) 0.9527(2) 0.4055(2) 0.0894(10) Uani 1 1 d . . . . .
H29 H 1.093592 0.990461 0.420197 0.107 Uiso 1 1 calc R U . . .
C30 C 1.0474(2) 0.87861(19) 0.4564(2) 0.0730(8) Uani 1 1 d . . . . .
H30 H 1.119180 0.866212 0.505704 0.088 Uiso 1 1 calc R U . . .
C31 C 0.9560(2) 0.82258(15) 0.43433(17) 0.0537(6) Uani 1 1 d . . . . .
H31 H 0.965757 0.772421 0.468763 0.064 Uiso 1 1 calc R U . . .
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
C8 Sn1 C20 155.70(7) . . ?
C8 Sn1 O1 91.11(7) . . ?
C20 Sn1 O1 93.79(7) . . ?
C8 Sn1 O3 95.99(7) . . ?
C20 Sn1 O3 94.40(7) . . ?
O1 Sn1 O3 142.80(5) . . ?
C8 Sn1 N1 101.79(7) . . ?
C20 Sn1 N1 102.34(6) . . ?
O1 Sn1 N1 71.51(5) . . ?
O3 Sn1 N1 71.29(5) . . ?
C8 Sn1 N5 90.80(7) . . ?
C20 Sn1 N5 70.86(7) . . ?
O1 Sn1 N5 141.73(5) . . ?
O3 Sn1 N5 74.80(6) . . ?
N1 Sn1 N5 144.79(5) . . ?
C8 Sn1 N3 70.18(7) . . ?
C20 Sn1 N3 88.53(6) . . ?
O1 Sn1 N3 73.14(5) . . ?
O3 Sn1 N3 143.27(5) . . ?
N1 Sn1 N3 143.54(5) . . ?
N5 Sn1 N3 71.67(6) . . ?
C1 O1 Sn1 120.00(12) . . ?
C7 O3 Sn1 120.51(12) . . ?
C6 N1 C2 122.57(16) . . ?
C6 N1 Sn1 118.76(12) . . ?
C2 N1 Sn1 118.64(12) . . ?
N3 N2 C13 114.12(16) . . ?
N2 N3 C14 114.77(16) . . ?
N2 N3 Sn1 113.09(12) . . ?
C14 N3 Sn1 132.12(12) . . ?
N5 N4 C25 114.63(15) . . ?
N4 N5 C26 114.56(16) . . ?
N4 N5 Sn1 113.14(12) . . ?
C26 N5 Sn1 132.28(13) . . ?
O2 C1 O1 126.30(19) . . ?
O2 C1 C2 119.30(18) . . ?
O1 C1 C2 114.40(16) . . ?
N1 C2 C3 119.99(19) . . ?
N1 C2 C1 113.89(16) . . ?
C3 C2 C1 126.10(18) . . ?
C4 C3 C2 118.5(2) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 118.1(2) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
N1 C6 C5 119.96(19) . . ?
N1 C6 C7 113.86(16) . . ?
C5 C6 C7 126.16(18) . . ?
O4 C7 O3 126.10(19) . . ?
O4 C7 C6 119.54(18) . . ?
O3 C7 C6 114.36(16) . . ?
C9 C8 C13 118.10(18) . . ?
C9 C8 Sn1 123.22(14) . . ?
C13 C8 Sn1 118.62(13) . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.7(2) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 119.6(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C8 121.52(18) . . ?
C12 C13 N2 114.69(17) . . ?
C8 C13 N2 123.69(17) . . ?
C15 C14 C19 120.2(2) . . ?
C15 C14 N3 123.1(2) . . ?
C19 C14 N3 116.64(18) . . ?
C14 C15 C16 119.1(2) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 120.0(2) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C25 118.42(18) . . ?
C21 C20 Sn1 123.72(14) . . ?
C25 C20 Sn1 117.67(14) . . ?
C20 C21 C22 120.34(19) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 119.4(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C20 121.25(18) . . ?
C24 C25 N4 115.29(17) . . ?
C20 C25 N4 123.46(17) . . ?
C31 C26 C27 120.9(2) . . ?
C31 C26 N5 117.27(18) . . ?
C27 C26 N5 121.8(2) . . ?
C28 C27 C26 118.6(3) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C31 119.8(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C26 C31 C30 119.6(2) . . ?
C26 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C8 2.1073(19) . ?
Sn1 C20 2.108(2) . ?
Sn1 O1 2.2056(15) . ?
Sn1 O3 2.2062(15) . ?
Sn1 N1 2.2088(18) . ?
Sn1 N5 2.5338(17) . ?
Sn1 N3 2.5597(18) . ?
O1 C1 1.277(2) . ?
O2 C1 1.226(2) . ?
O3 C7 1.274(2) . ?
O4 C7 1.224(2) . ?
N1 C6 1.331(2) . ?
N1 C2 1.331(2) . ?
N2 N3 1.249(2) . ?
N2 C13 1.426(2) . ?
N3 C14 1.431(2) . ?
N4 N5 1.249(2) . ?
N4 C25 1.422(3) . ?
N5 C26 1.431(3) . ?
C1 C2 1.505(3) . ?
C2 C3 1.378(3) . ?
C3 C4 1.375(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.506(3) . ?
C8 C9 1.384(3) . ?
C8 C13 1.390(3) . ?
C9 C10 1.385(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.371(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(3) . ?
C12 H12 0.9300 . ?
C14 C15 1.373(3) . ?
C14 C19 1.373(3) . ?
C15 C16 1.383(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.362(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.377(3) . ?
C20 C25 1.397(3) . ?
C21 C22 1.390(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.375(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(3) . ?
C24 H24 0.9300 . ?
C26 C31 1.372(3) . ?
C26 C27 1.382(3) . ?
C27 C28 1.379(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.364(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.374(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.381(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 N2 N3 C14 176.24(15) . . . . ?
C13 N2 N3 Sn1 -5.33(19) . . . . ?
C25 N4 N5 C26 179.74(16) . . . . ?
C25 N4 N5 Sn1 -1.58(19) . . . . ?
Sn1 O1 C1 O2 165.54(15) . . . . ?
Sn1 O1 C1 C2 -14.6(2) . . . . ?
C6 N1 C2 C3 0.2(3) . . . . ?
Sn1 N1 C2 C3 178.47(15) . . . . ?
C6 N1 C2 C1 -178.29(16) . . . . ?
Sn1 N1 C2 C1 0.0(2) . . . . ?
O2 C1 C2 N1 -170.81(17) . . . . ?
O1 C1 C2 N1 9.3(2) . . . . ?
O2 C1 C2 C3 10.9(3) . . . . ?
O1 C1 C2 C3 -169.04(19) . . . . ?
N1 C2 C3 C4 -1.3(3) . . . . ?
C1 C2 C3 C4 177.0(2) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C2 N1 C6 C5 1.3(3) . . . . ?
Sn1 N1 C6 C5 -176.98(14) . . . . ?
C2 N1 C6 C7 -177.52(16) . . . . ?
Sn1 N1 C6 C7 4.2(2) . . . . ?
C4 C5 C6 N1 -1.6(3) . . . . ?
C4 C5 C6 C7 177.06(19) . . . . ?
Sn1 O3 C7 O4 168.67(15) . . . . ?
Sn1 O3 C7 C6 -11.5(2) . . . . ?
N1 C6 C7 O4 -175.56(17) . . . . ?
C5 C6 C7 O4 5.7(3) . . . . ?
N1 C6 C7 O3 4.6(2) . . . . ?
C5 C6 C7 O3 -174.15(19) . . . . ?
C13 C8 C9 C10 -0.4(3) . . . . ?
Sn1 C8 C9 C10 -177.70(15) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C9 C10 C11 C12 1.2(3) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C11 C12 C13 C8 -0.8(3) . . . . ?
C11 C12 C13 N2 175.77(19) . . . . ?
C9 C8 C13 C12 1.1(3) . . . . ?
Sn1 C8 C13 C12 178.60(15) . . . . ?
C9 C8 C13 N2 -175.07(17) . . . . ?
Sn1 C8 C13 N2 2.4(2) . . . . ?
N3 N2 C13 C12 -173.75(17) . . . . ?
N3 N2 C13 C8 2.7(3) . . . . ?
N2 N3 C14 C15 24.2(3) . . . . ?
Sn1 N3 C14 C15 -153.86(18) . . . . ?
N2 N3 C14 C19 -154.36(19) . . . . ?
Sn1 N3 C14 C19 27.6(3) . . . . ?
C19 C14 C15 C16 0.5(4) . . . . ?
N3 C14 C15 C16 -178.0(2) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C16 C17 C18 C19 1.1(4) . . . . ?
C15 C14 C19 C18 -0.2(4) . . . . ?
N3 C14 C19 C18 178.4(2) . . . . ?
C17 C18 C19 C14 -0.5(4) . . . . ?
C25 C20 C21 C22 -1.0(3) . . . . ?
Sn1 C20 C21 C22 173.93(16) . . . . ?
C20 C21 C22 C23 0.9(3) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C23 C24 C25 C20 -0.1(3) . . . . ?
C23 C24 C25 N4 179.7(2) . . . . ?
C21 C20 C25 C24 0.6(3) . . . . ?
Sn1 C20 C25 C24 -174.61(15) . . . . ?
C21 C20 C25 N4 -179.18(18) . . . . ?
Sn1 C20 C25 N4 5.6(2) . . . . ?
N5 N4 C25 C24 177.94(18) . . . . ?
N5 N4 C25 C20 -2.2(3) . . . . ?
N4 N5 C26 C31 -154.56(19) . . . . ?
Sn1 N5 C26 C31 27.1(3) . . . . ?
N4 N5 C26 C27 24.3(3) . . . . ?
Sn1 N5 C26 C27 -154.08(17) . . . . ?
C31 C26 C27 C28 1.2(4) . . . . ?
N5 C26 C27 C28 -177.6(2) . . . . ?
C26 C27 C28 C29 -0.8(5) . . . . ?
C27 C28 C29 C30 0.1(5) . . . . ?
C28 C29 C30 C31 0.1(5) . . . . ?
C27 C26 C31 C30 -1.0(4) . . . . ?
N5 C26 C31 C30 177.9(2) . . . . ?
C29 C30 C31 C26 0.3(4) . . . . ?
