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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/7/06/26/7062679.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_7062679
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            'C53 H38 N10 O5 Sn2'
_chemical_formula_weight         1132.31
_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                 96.271(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9525(12)
_cell_length_b                   23.158(2)
_cell_length_c                   18.547(2)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.21
_cell_volume                     5103.0(9)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8947
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.312
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_exptl_transmission_factor_max   0.745317
_exptl_transmission_factor_min   0.467114
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         8947
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0766
_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)+104.4071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7189
_reflns_number_total             8947
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02228e2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7062679--7062683.cif.'
_cod_original_cell_volume        5103.1(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062679
_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   0.760
_shelx_estimated_absorpt_t_max   0.869
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 0.10810(5) 0.38620(3) 0.65072(3) 0.01650(16) Uani 1 1 d . . . . .
Sn2 Sn 0.34685(5) 0.26348(3) 0.70246(3) 0.01892(16) Uani 1 1 d . . . . .
O1 O -0.0384(5) 0.3694(3) 0.5686(3) 0.0257(15) Uani 1 1 d . . . . .
O2 O -0.1219(5) 0.3088(3) 0.4845(4) 0.0324(16) Uani 1 1 d . . . . .
O3 O 0.3331(5) 0.1747(3) 0.6515(4) 0.0293(16) Uani 1 1 d . . . . .
O4 O 0.2262(6) 0.1135(3) 0.5810(4) 0.0434(19) Uani 1 1 d . . . . .
O5 O 0.2665(5) 0.3482(3) 0.7056(3) 0.0205(14) Uani 1 1 d . . . . .
H5 H 0.308240 0.374576 0.737211 0.025 Uiso 1 1 calc R U . . .
N1 N 0.1333(6) 0.4291(4) 0.8245(4) 0.0291(19) Uani 1 1 d . . . . .
N2 N 0.1801(6) 0.4474(3) 0.7701(4) 0.0248(18) Uani 1 1 d . . . . .
N3 N 0.0582(6) 0.5182(3) 0.5963(4) 0.0196(16) Uani 1 1 d . . . . .
N4 N 0.0102(5) 0.4823(3) 0.6345(4) 0.0190(16) Uani 1 1 d . . . . .
N5 N 0.4652(6) 0.1786(4) 0.8319(4) 0.0267(18) Uani 1 1 d . . . . .
N6 N 0.4987(6) 0.1992(3) 0.7756(4) 0.0220(17) Uani 1 1 d . . . . .
N7 N 0.5729(7) 0.3391(4) 0.7468(5) 0.032(2) Uani 1 1 d . . . . .
N8 N 0.4894(7) 0.3241(4) 0.7791(4) 0.030(2) Uani 1 1 d . . . . .
N9 N 0.1241(6) 0.3005(3) 0.6060(4) 0.0176(16) Uani 1 1 d . . . . .
N10 N 0.1994(6) 0.2593(3) 0.6247(4) 0.0178(16) Uani 1 1 d . . . . .
C1 C 0.0152(7) 0.3650(4) 0.7377(5) 0.0195(19) Uani 1 1 d . . . . .
C2 C -0.0683(7) 0.3243(4) 0.7307(5) 0.025(2) Uani 1 1 d . . . . .
H2 H -0.087685 0.306316 0.684981 0.029 Uiso 1 1 calc R U . . .
C3 C -0.1258(8) 0.3085(5) 0.7898(6) 0.034(3) Uani 1 1 d . . . . .
H3 H -0.185570 0.281341 0.783496 0.041 Uiso 1 1 calc R U . . .
C4 C -0.0953(9) 0.3325(5) 0.8571(6) 0.039(3) Uani 1 1 d . . . . .
H4 H -0.132121 0.320791 0.897506 0.047 Uiso 1 1 calc R U . . .
C5 C -0.0120(8) 0.3733(5) 0.8657(5) 0.035(3) Uani 1 1 d . . . . .
H5A H 0.008255 0.390128 0.911979 0.041 Uiso 1 1 calc R U . . .
C6 C 0.0425(7) 0.3899(4) 0.8074(5) 0.027(2) Uani 1 1 d . . . . .
C7 C 0.2787(7) 0.4824(4) 0.7929(5) 0.025(2) Uani 1 1 d . . . . .
C8 C 0.3206(9) 0.4899(5) 0.8645(6) 0.039(3) Uani 1 1 d . . . . .
H8 H 0.282542 0.473796 0.902128 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4191(10) 0.5212(6) 0.8811(6) 0.052(3) Uani 1 1 d . . . . .
H9 H 0.449823 0.525547 0.930205 0.062 Uiso 1 1 calc R U . . .
C10 C 0.4730(9) 0.5461(5) 0.8261(6) 0.040(3) Uani 1 1 d . . . . .
H10 H 0.539135 0.568440 0.837711 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4304(9) 0.5384(5) 0.7547(6) 0.042(3) Uani 1 1 d . . . . .
H11 H 0.468858 0.554020 0.716922 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3315(8) 0.5079(4) 0.7383(5) 0.029(2) Uani 1 1 d . . . . .
H12 H 0.299580 0.504489 0.689245 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1965(7) 0.4389(4) 0.5840(5) 0.0192(19) Uani 1 1 d . . . . .
C14 C 0.2966(7) 0.4228(4) 0.5569(5) 0.021(2) Uani 1 1 d . . . . .
H14 H 0.327330 0.385575 0.567959 0.026 Uiso 1 1 calc R U . . .
C15 C 0.3522(7) 0.4602(4) 0.5138(5) 0.029(2) Uani 1 1 d . . . . .
H15 H 0.420401 0.448678 0.496051 0.035 Uiso 1 1 calc R U . . .
C16 C 0.3075(8) 0.5138(4) 0.4971(6) 0.033(2) Uani 1 1 d . . . . .
H16 H 0.344854 0.539177 0.467369 0.039 Uiso 1 1 calc R U . . .
C17 C 0.2083(8) 0.5316(4) 0.5232(5) 0.027(2) Uani 1 1 d . . . . .
H17 H 0.177868 0.568779 0.511566 0.033 Uiso 1 1 calc R U . . .
C18 C 0.1547(7) 0.4941(4) 0.5665(5) 0.021(2) Uani 1 1 d . . . . .
C19 C -0.0799(7) 0.5065(4) 0.6686(5) 0.0188(19) Uani 1 1 d . . . . .
C20 C -0.0805(8) 0.5639(5) 0.6885(6) 0.037(3) Uani 1 1 d . . . . .
H20 H -0.023415 0.589292 0.675749 0.045 Uiso 1 1 calc R U . . .
C21 C -0.1636(10) 0.5839(5) 0.7267(7) 0.049(3) Uani 1 1 d . . . . .
H21 H -0.162312 0.622939 0.742420 0.059 Uiso 1 1 calc R U . . .
C22 C -0.2502(9) 0.5478(5) 0.7428(7) 0.043(3) Uani 1 1 d . . . . .
H22 H -0.310213 0.562418 0.767108 0.052 Uiso 1 1 calc R U . . .
C23 C -0.2479(9) 0.4904(5) 0.7229(7) 0.047(3) Uani 1 1 d . . . . .
H23 H -0.305088 0.465008 0.735457 0.056 Uiso 1 1 calc R U . . .
C24 C -0.1640(8) 0.4695(5) 0.6852(6) 0.032(2) Uani 1 1 d . . . . .
H24 H -0.163775 0.430181 0.670733 0.039 Uiso 1 1 calc R U . . .
C25 C 0.2842(8) 0.2303(4) 0.7971(5) 0.027(2) Uani 1 1 d . . . . .
C26 C 0.1749(8) 0.2408(5) 0.8112(6) 0.037(3) Uani 1 1 d . . . . .
H26 H 0.127021 0.264518 0.779474 0.044 Uiso 1 1 calc R U . . .
C27 C 0.1347(9) 0.2160(5) 0.8728(6) 0.039(3) Uani 1 1 d . . . . .
H27 H 0.059867 0.223494 0.883018 0.047 Uiso 1 1 calc R U . . .
C28 C 0.2037(9) 0.1808(5) 0.9183(6) 0.045(3) Uani 1 1 d . . . . .
H28 H 0.176401 0.164362 0.959985 0.054 Uiso 1 1 calc R U . . .
C29 C 0.3129(9) 0.1693(5) 0.9034(6) 0.035(3) Uani 1 1 d . . . . .
H29 H 0.360499 0.144720 0.934237 0.042 Uiso 1 1 calc R U . . .
C30 C 0.3514(7) 0.1943(4) 0.8426(5) 0.020(2) Uani 1 1 d . . . . .
C31 C 0.6139(7) 0.1846(4) 0.7661(5) 0.0190(19) Uani 1 1 d . . . . .
C32 C 0.6916(8) 0.1725(4) 0.8245(6) 0.029(2) Uani 1 1 d . . . . .
H32 H 0.670665 0.174043 0.872408 0.035 Uiso 1 1 calc R U . . .
C33 C 0.8018(8) 0.1579(5) 0.8126(5) 0.032(2) Uani 1 1 d . . . . .
H33 H 0.856743 0.150109 0.852335 0.039 Uiso 1 1 calc R U . . .
C34 C 0.8297(9) 0.1550(5) 0.7423(6) 0.039(3) Uani 1 1 d . . . . .
H34 H 0.903395 0.143562 0.733686 0.047 Uiso 1 1 calc R U . . .
C35 C 0.7508(8) 0.1686(5) 0.6840(6) 0.040(3) Uani 1 1 d . . . . .
H35 H 0.771613 0.167956 0.636036 0.048 Uiso 1 1 calc R U . . .
C36 C 0.6422(8) 0.1830(5) 0.6959(6) 0.033(2) Uani 1 1 d . . . . .
H36 H 0.587545 0.191678 0.656315 0.039 Uiso 1 1 calc R U . . .
C37 C 0.4717(7) 0.2915(4) 0.6384(5) 0.021(2) Uani 1 1 d . . . . .
C38 C 0.4702(8) 0.2787(4) 0.5662(5) 0.026(2) Uani 1 1 d . . . . .
H38 H 0.409291 0.256868 0.543058 0.032 Uiso 1 1 calc R U . . .
C39 C 0.5563(9) 0.2971(5) 0.5252(6) 0.040(3) Uani 1 1 d . . . . .
H39 H 0.552452 0.289121 0.474773 0.048 Uiso 1 1 calc R U . . .
C40 C 0.6439(9) 0.3262(5) 0.5594(7) 0.043(3) Uani 1 1 d . . . . .
H40 H 0.704259 0.337195 0.532953 0.052 Uiso 1 1 calc R U . . .
C41 C 0.6484(9) 0.3409(5) 0.6330(7) 0.044(3) Uani 1 1 d . . . . .
H41 H 0.709869 0.362540 0.655817 0.052 Uiso 1 1 calc R U . . .
C42 C 0.5624(7) 0.3233(4) 0.6718(6) 0.025(2) Uani 1 1 d . . . . .
C43A C 0.482(2) 0.3373(9) 0.8587(12) 0.026(5) Uani 0.6 1 d . U P A 1
C44A C 0.381(2) 0.3420(10) 0.8830(11) 0.034(5) Uani 0.6 1 d . . P A 1
H44A H 0.314540 0.335823 0.850598 0.040 Uiso 0.6 1 calc R U P A 1
C45 C 0.372(2) 0.3554(8) 0.9521(9) 0.035(4) Uani 0.6 1 d . . P A 1
H45 H 0.299201 0.359263 0.968311 0.043 Uiso 0.6 1 calc R U P A 1
C46A C 0.467(3) 0.3635(11) 1.0002(14) 0.055(8) Uani 0.6 1 d . . P A 1
H46A H 0.459857 0.371518 1.049694 0.066 Uiso 0.6 1 calc R U P A 1
C47A C 0.571(2) 0.3601(11) 0.9773(13) 0.055(6) Uani 0.6 1 d . U P A 1
H47A H 0.636269 0.365056 1.010400 0.066 Uiso 0.6 1 calc R U P A 1
C48A C 0.5792(17) 0.3487(9) 0.9014(11) 0.045(5) Uani 0.6 1 d . U P A 1
H48A H 0.649774 0.349196 0.882354 0.054 Uiso 0.6 1 calc R U P A 1
C43B C 0.518(3) 0.3370(15) 0.8491(18) 0.029(10) Uiso 0.4 1 d . . P A 2
C44B C 0.430(3) 0.3479(17) 0.887(2) 0.036(11) Uiso 0.4 1 d . . P A 2
H44B H 0.357032 0.347311 0.861518 0.043 Uiso 0.4 1 calc R U P A 2
C45B C 0.437(3) 0.3596(14) 0.960(2) 0.030(7) Uiso 0.4 1 d . . P A 2
H45B H 0.369225 0.366785 0.981133 0.036 Uiso 0.4 1 calc R U P A 2
C46B C 0.523(4) 0.361(3) 0.998(3) 0.071(19) Uiso 0.4 1 d . . P A 2
H46B H 0.525194 0.368409 1.048193 0.085 Uiso 0.4 1 calc R U P A 2
C47B C 0.634409 0.351381 0.962070 0.045 Uiso 0.4 1 d . U P A 2
H47B H 0.706492 0.359765 0.986684 0.054 Uiso 0.4 1 calc R U P A 2
C48B C 0.620461 0.329610 0.892370 0.037(7) Uiso 0.4 1 d . . P A 2
H48B H 0.680464 0.309563 0.873798 0.045 Uiso 0.4 1 calc R U P A 2
C49 C -0.0471(7) 0.3210(4) 0.5332(5) 0.021(2) Uani 1 1 d . . . . .
C50 C 0.0419(7) 0.2786(4) 0.5588(5) 0.021(2) Uani 1 1 d . . . . .
C51 C 0.0667(8) 0.2201(4) 0.5464(5) 0.024(2) Uani 1 1 d . . . . .
H51 H 0.024509 0.193396 0.515576 0.029 Uiso 1 1 calc R U . . .
C52 C 0.1662(7) 0.2109(4) 0.5893(5) 0.0194(19) Uani 1 1 d . . . . .
C53 C 0.2464(8) 0.1606(4) 0.6071(5) 0.027(2) Uani 1 1 d . . . . .
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
C13 Sn1 C1 157.4(3) . . ?
C13 Sn1 N9 103.6(3) . . ?
C1 Sn1 N9 98.9(3) . . ?
C13 Sn1 O1 96.2(3) . . ?
C1 Sn1 O1 92.4(3) . . ?
N9 Sn1 O1 70.9(2) . . ?
C13 Sn1 O5 92.4(3) . . ?
C1 Sn1 O5 92.9(3) . . ?
N9 Sn1 O5 73.0(2) . . ?
O1 Sn1 O5 143.9(2) . . ?
C13 Sn1 N4 70.9(3) . . ?
C1 Sn1 N4 91.1(3) . . ?
N9 Sn1 N4 145.4(2) . . ?
O1 Sn1 N4 75.7(2) . . ?
O5 Sn1 N4 139.8(2) . . ?
C37 Sn2 C25 155.7(4) . . ?
C37 Sn2 N10 102.4(3) . . ?
C25 Sn2 N10 101.6(3) . . ?
C37 Sn2 O5 94.5(3) . . ?
C25 Sn2 O5 96.1(3) . . ?
N10 Sn2 O5 74.2(3) . . ?
C37 Sn2 O3 93.9(3) . . ?
C25 Sn2 O3 90.0(3) . . ?
N10 Sn2 O3 70.3(3) . . ?
O5 Sn2 O3 144.5(2) . . ?
C37 Sn2 N8 70.8(3) . . ?
C25 Sn2 N8 90.7(3) . . ?
N10 Sn2 N8 148.7(3) . . ?
O5 Sn2 N8 76.0(2) . . ?
O3 Sn2 N8 139.1(2) . . ?
C49 O1 Sn1 120.8(5) . . ?
C53 O3 Sn2 120.8(6) . . ?
Sn2 O5 Sn1 134.0(3) . . ?
Sn2 O5 H5 113.0 . . ?
Sn1 O5 H5 113.0 . . ?
N2 N1 C6 115.2(8) . . ?
N1 N2 C7 111.5(8) . . ?
N4 N3 C18 113.0(7) . . ?
N3 N4 C19 113.7(7) . . ?
N3 N4 Sn1 114.3(5) . . ?
C19 N4 Sn1 131.3(6) . . ?
N6 N5 C30 114.3(7) . . ?
N5 N6 C31 114.1(7) . . ?
N8 N7 C42 113.6(8) . . ?
N7 N8 C43B 105.3(17) . . ?
N7 N8 C43A 122.4(12) . . ?
N7 N8 Sn2 113.8(6) . . ?
C43B N8 Sn2 139.2(16) . . ?
C43A N8 Sn2 123.6(10) . . ?
N10 N9 C50 108.9(7) . . ?
N10 N9 Sn1 130.0(5) . . ?
C50 N9 Sn1 120.4(6) . . ?
N9 N10 C52 108.5(7) . . ?
N9 N10 Sn2 128.5(6) . . ?
C52 N10 Sn2 122.9(6) . . ?
C2 C1 C6 117.3(8) . . ?
C2 C1 Sn1 121.7(7) . . ?
C6 C1 Sn1 120.9(6) . . ?
C1 C2 C3 121.2(9) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 119.9(10) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.1(10) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.1(10) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C1 121.4(9) . . ?
C5 C6 N1 114.7(9) . . ?
C1 C6 N1 123.6(8) . . ?
C8 C7 C12 120.4(9) . . ?
C8 C7 N2 123.2(9) . . ?
C12 C7 N2 116.4(8) . . ?
C7 C8 C9 119.3(10) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 120.3(10) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.0(10) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.7(10) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C7 120.3(9) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C18 C13 C14 117.3(8) . . ?
C18 C13 Sn1 118.6(6) . . ?
C14 C13 Sn1 124.1(7) . . ?
C15 C14 C13 121.3(8) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 119.5(9) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 121.0(9) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 118.8(9) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C13 122.2(8) . . ?
C17 C18 N3 114.7(8) . . ?
C13 C18 N3 122.9(8) . . ?
C24 C19 C20 120.8(9) . . ?
C24 C19 N4 117.4(8) . . ?
C20 C19 N4 121.6(8) . . ?
C21 C20 C19 119.5(10) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 120.7(10) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 119.0(10) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C24 C23 C22 120.9(11) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C19 119.1(10) . . ?
C23 C24 H24 120.4 . . ?
C19 C24 H24 120.4 . . ?
C30 C25 C26 119.3(8) . . ?
C30 C25 Sn2 119.3(7) . . ?
C26 C25 Sn2 121.3(7) . . ?
C25 C26 C27 119.7(9) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.2(9) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.2(9) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 118.9(9) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C25 C30 C29 121.8(8) . . ?
C25 C30 N5 124.2(8) . . ?
C29 C30 N5 114.0(8) . . ?
C32 C31 C36 121.5(8) . . ?
C32 C31 N6 121.4(8) . . ?
C36 C31 N6 117.0(8) . . ?
C31 C32 C33 119.4(9) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 119.2(9) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 120.6(9) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 120.0(10) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C31 C36 C35 119.2(9) . . ?
C31 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C38 C37 C42 118.3(8) . . ?
C38 C37 Sn2 123.4(7) . . ?
C42 C37 Sn2 118.4(7) . . ?
C37 C38 C39 122.0(10) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C40 C39 C38 118.3(11) . . ?
C40 C39 H39 120.9 . . ?
C38 C39 H39 120.9 . . ?
C39 C40 C41 121.7(10) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C42 C41 C40 119.0(10) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C41 C42 C37 120.7(10) . . ?
C41 C42 N7 116.2(9) . . ?
C37 C42 N7 123.1(8) . . ?
C44A C43A C48A 122(3) . . ?
C44A C43A N8 119.4(16) . . ?
C48A C43A N8 118(2) . . ?
C45 C44A C43A 121(2) . . ?
C45 C44A H44A 119.6 . . ?
C43A C44A H44A 119.6 . . ?
C44A C45 C46A 120(2) . . ?
C44A C45 H45 119.9 . . ?
C46A C45 H45 119.9 . . ?
C47A C46A C45 121(2) . . ?
C47A C46A H46A 119.7 . . ?
C45 C46A H46A 119.7 . . ?
C46A C47A C48A 119(2) . . ?
C46A C47A H47A 120.6 . . ?
C48A C47A H47A 120.6 . . ?
C43A C48A C47A 117(2) . . ?
C43A C48A H48A 121.4 . . ?
C47A C48A H48A 121.4 . . ?
N8 C43B C44B 115(3) . . ?
N8 C43B C48B 130(3) . . ?
C44B C43B C48B 114(3) . . ?
C43B C44B C45B 126(3) . . ?
C43B C44B H44B 117.0 . . ?
C45B C44B H44B 117.0 . . ?
C46B C45B C44B 123(4) . . ?
C46B C45B H45B 118.6 . . ?
C44B C45B H45B 118.6 . . ?
C45B C46B C47B 118(5) . . ?
C45B C46B H46B 120.8 . . ?
C47B C46B H46B 120.8 . . ?
C48B C47B C46B 115(2) . . ?
C48B C47B H47B 122.3 . . ?
C46B C47B H47B 122.3 . . ?
C47B C48B C43B 120.1(14) . . ?
C47B C48B H48B 119.9 . . ?
C43B C48B H48B 119.9 . . ?
O2 C49 O1 125.5(8) . . ?
O2 C49 C50 121.3(8) . . ?
O1 C49 C50 113.1(8) . . ?
N9 C50 C51 108.5(8) . . ?
N9 C50 C49 114.0(8) . . ?
C51 C50 C49 137.5(8) . . ?
C52 C51 C50 103.8(8) . . ?
C52 C51 H51 128.1 . . ?
C50 C51 H51 128.1 . . ?
N10 C52 C51 110.2(8) . . ?
N10 C52 C53 113.0(8) . . ?
C51 C52 C53 136.8(9) . . ?
O4 C53 O3 126.5(9) . . ?
O4 C53 C52 120.8(9) . . ?
O3 C53 C52 112.7(8) . . ?
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 C13 2.103(9) . ?
Sn1 C1 2.114(9) . ?
Sn1 N9 2.166(7) . ?
Sn1 O1 2.225(6) . ?
Sn1 O5 2.230(6) . ?
Sn1 N4 2.517(7) . ?
Sn2 C37 2.109(8) . ?
Sn2 C25 2.126(9) . ?
Sn2 N10 2.154(7) . ?
Sn2 O5 2.188(6) . ?
Sn2 O3 2.262(7) . ?
Sn2 N8 2.523(8) . ?
O1 C49 1.296(11) . ?
O2 C49 1.232(11) . ?
O3 C53 1.294(12) . ?
O4 C53 1.206(12) . ?
O5 H5 0.9500 . ?
N1 N2 1.278(11) . ?
N1 C6 1.424(12) . ?
N2 C7 1.455(12) . ?
N3 N4 1.270(10) . ?
N3 C18 1.444(11) . ?
N4 C19 1.421(11) . ?
N5 N6 1.252(10) . ?
N5 C30 1.442(11) . ?
N6 C31 1.448(11) . ?
N7 N8 1.267(12) . ?
N7 C42 1.431(13) . ?
N8 C43B 1.34(3) . ?
N8 C43A 1.52(3) . ?
N9 N10 1.331(10) . ?
N9 C50 1.343(11) . ?
N10 C52 1.337(11) . ?
C1 C2 1.370(13) . ?
C1 C6 1.420(13) . ?
C2 C3 1.405(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(13) . ?
C5 H5A 0.9500 . ?
C7 C8 1.378(14) . ?
C7 C12 1.384(13) . ?
C8 C9 1.387(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(14) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.397(12) . ?
C13 C14 1.399(12) . ?
C14 C15 1.396(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(12) . ?
C17 H17 0.9500 . ?
C19 C24 1.380(13) . ?
C19 C20 1.381(13) . ?
C20 C21 1.362(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(14) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.380(12) . ?
C25 C26 1.381(13) . ?
C26 C27 1.410(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(13) . ?
C29 H29 0.9500 . ?
C31 C32 1.375(13) . ?
C31 C36 1.381(13) . ?
C32 C33 1.401(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(13) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.369(13) . ?
C37 C42 1.398(13) . ?
C38 C39 1.410(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.345(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.402(17) . ?
C40 H40 0.9500 . ?
C41 C42 1.379(14) . ?
C41 H41 0.9500 . ?
C43A C44A 1.35(4) . ?
C43A C48A 1.36(3) . ?
C44A C45 1.33(3) . ?
C44A H44A 0.9500 . ?
C45 C46A 1.38(3) . ?
C45 H45 0.9500 . ?
C46A C47A 1.35(4) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.45(3) . ?
C47A H47A 0.9500 . ?
C48A H48A 0.9500 . ?
C43B C44B 1.36(5) . ?
C43B C48B 1.40(3) . ?
C44B C45B 1.37(5) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.18(6) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.56(6) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.38060(12) . ?
C47B H47B 0.9500 . ?
C48B H48B 0.9500 . ?
C49 C50 1.487(13) . ?
C50 C51 1.411(13) . ?
C51 C52 1.373(13) . ?
C51 H51 0.9500 . ?
C52 C53 1.523(13) . ?
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 -174.2(8) . . . . ?
C18 N3 N4 C19 175.7(7) . . . . ?
C18 N3 N4 Sn1 3.9(8) . . . . ?
C30 N5 N6 C31 178.5(7) . . . . ?
C42 N7 N8 C43B 174.0(17) . . . . ?
C42 N7 N8 C43A -179.2(12) . . . . ?
C42 N7 N8 Sn2 6.0(10) . . . . ?
C50 N9 N10 C52 0.2(9) . . . . ?
Sn1 N9 N10 C52 170.9(6) . . . . ?
C50 N9 N10 Sn2 -176.3(6) . . . . ?
Sn1 N9 N10 Sn2 -5.7(10) . . . . ?
C6 C1 C2 C3 1.1(13) . . . . ?
Sn1 C1 C2 C3 176.9(7) . . . . ?
C1 C2 C3 C4 -2.6(15) . . . . ?
C2 C3 C4 C5 2.5(16) . . . . ?
C3 C4 C5 C6 -0.8(17) . . . . ?
C4 C5 C6 C1 -0.8(16) . . . . ?
C4 C5 C6 N1 -175.2(9) . . . . ?
C2 C1 C6 C5 0.6(14) . . . . ?
Sn1 C1 C6 C5 -175.2(7) . . . . ?
C2 C1 C6 N1 174.6(8) . . . . ?
Sn1 C1 C6 N1 -1.3(12) . . . . ?
N2 N1 C6 C5 -176.0(9) . . . . ?
N2 N1 C6 C1 9.7(13) . . . . ?
N1 N2 C7 C8 5.4(13) . . . . ?
N1 N2 C7 C12 -175.7(8) . . . . ?
C12 C7 C8 C9 -2.8(17) . . . . ?
N2 C7 C8 C9 176.1(10) . . . . ?
C7 C8 C9 C10 1.9(19) . . . . ?
C8 C9 C10 C11 -1.9(19) . . . . ?
C9 C10 C11 C12 2.7(18) . . . . ?
C10 C11 C12 C7 -3.6(17) . . . . ?
C8 C7 C12 C11 3.7(16) . . . . ?
N2 C7 C12 C11 -175.3(9) . . . . ?
C18 C13 C14 C15 -0.2(13) . . . . ?
Sn1 C13 C14 C15 -179.0(7) . . . . ?
C13 C14 C15 C16 -0.5(15) . . . . ?
C14 C15 C16 C17 0.7(16) . . . . ?
C15 C16 C17 C18 -0.1(16) . . . . ?
C16 C17 C18 C13 -0.6(15) . . . . ?
C16 C17 C18 N3 174.7(9) . . . . ?
C14 C13 C18 C17 0.8(14) . . . . ?
Sn1 C13 C18 C17 179.6(7) . . . . ?
C14 C13 C18 N3 -174.2(8) . . . . ?
Sn1 C13 C18 N3 4.7(12) . . . . ?
N4 N3 C18 C17 178.9(8) . . . . ?
N4 N3 C18 C13 -5.9(12) . . . . ?
N3 N4 C19 C24 153.9(8) . . . . ?
Sn1 N4 C19 C24 -36.1(11) . . . . ?
N3 N4 C19 C20 -30.0(12) . . . . ?
Sn1 N4 C19 C20 139.9(8) . . . . ?
C24 C19 C20 C21 1.7(17) . . . . ?
N4 C19 C20 C21 -174.2(10) . . . . ?
C19 C20 C21 C22 -2.9(19) . . . . ?
C20 C21 C22 C23 3(2) . . . . ?
C21 C22 C23 C24 -3(2) . . . . ?
C22 C23 C24 C19 1.4(18) . . . . ?
C20 C19 C24 C23 -0.9(16) . . . . ?
N4 C19 C24 C23 175.2(10) . . . . ?
C30 C25 C26 C27 1.9(17) . . . . ?
Sn2 C25 C26 C27 177.2(9) . . . . ?
C25 C26 C27 C28 -0.9(19) . . . . ?
C26 C27 C28 C29 0(2) . . . . ?
C27 C28 C29 C30 0.8(19) . . . . ?
C26 C25 C30 C29 -1.6(16) . . . . ?
Sn2 C25 C30 C29 -177.0(8) . . . . ?
C26 C25 C30 N5 177.6(10) . . . . ?
Sn2 C25 C30 N5 2.2(13) . . . . ?
C28 C29 C30 C25 0.2(17) . . . . ?
C28 C29 C30 N5 -179.0(10) . . . . ?
N6 N5 C30 C25 -2.0(14) . . . . ?
N6 N5 C30 C29 177.3(9) . . . . ?
N5 N6 C31 C32 -26.8(12) . . . . ?
N5 N6 C31 C36 152.9(9) . . . . ?
C36 C31 C32 C33 -0.4(15) . . . . ?
N6 C31 C32 C33 179.3(9) . . . . ?
C31 C32 C33 C34 -1.1(16) . . . . ?
C32 C33 C34 C35 2.6(17) . . . . ?
C33 C34 C35 C36 -2.6(18) . . . . ?
C32 C31 C36 C35 0.4(16) . . . . ?
N6 C31 C36 C35 -179.3(9) . . . . ?
C34 C35 C36 C31 1.1(17) . . . . ?
C42 C37 C38 C39 -0.6(14) . . . . ?
Sn2 C37 C38 C39 -178.6(7) . . . . ?
C37 C38 C39 C40 2.4(15) . . . . ?
C38 C39 C40 C41 -3.1(16) . . . . ?
C39 C40 C41 C42 2.1(17) . . . . ?
C40 C41 C42 C37 -0.2(15) . . . . ?
C40 C41 C42 N7 179.3(9) . . . . ?
C38 C37 C42 C41 -0.5(14) . . . . ?
Sn2 C37 C42 C41 177.6(7) . . . . ?
C38 C37 C42 N7 -180.0(8) . . . . ?
Sn2 C37 C42 N7 -1.9(12) . . . . ?
N8 N7 C42 C41 177.0(9) . . . . ?
N8 N7 C42 C37 -3.5(13) . . . . ?
N7 N8 C43A C44A 153.7(16) . . . . ?
Sn2 N8 C43A C44A -32(2) . . . . ?
N7 N8 C43A C48A -21(2) . . . . ?
Sn2 N8 C43A C48A 153.5(14) . . . . ?
C48A C43A C44A C45 -4(3) . . . . ?
N8 C43A C44A C45 -177.9(17) . . . . ?
C43A C44A C45 C46A -1(3) . . . . ?
C44A C45 C46A C47A 2(3) . . . . ?
C45 C46A C47A C48A 1(3) . . . . ?
C44A C43A C48A C47A 7(3) . . . . ?
N8 C43A C48A C47A -178.9(18) . . . . ?
C46A C47A C48A C43A -5(3) . . . . ?
N7 N8 C43B C44B 153(3) . . . . ?
Sn2 N8 C43B C44B -44(4) . . . . ?
N7 N8 C43B C48B -42(4) . . . . ?
Sn2 N8 C43B C48B 121(3) . . . . ?
N8 C43B C44B C45B 177(3) . . . . ?
C48B C43B C44B C45B 10(6) . . . . ?
C43B C44B C45B C46B 0(7) . . . . ?
C44B C45B C46B C47B 2(7) . . . . ?
C45B C46B C47B C48B -13(6) . . . . ?
C46B C47B C48B C43B 23(3) . . . . ?
N8 C43B C48B C47B 174(2) . . . . ?
C44B C43B C48B C47B -21(4) . . . . ?
Sn1 O1 C49 O2 -176.3(7) . . . . ?
Sn1 O1 C49 C50 5.7(10) . . . . ?
N10 N9 C50 C51 -0.3(10) . . . . ?
Sn1 N9 C50 C51 -172.0(5) . . . . ?
N10 N9 C50 C49 -179.4(7) . . . . ?
Sn1 N9 C50 C49 8.9(10) . . . . ?
O2 C49 C50 N9 172.8(8) . . . . ?
O1 C49 C50 N9 -9.2(11) . . . . ?
O2 C49 C50 C51 -6.0(16) . . . . ?
O1 C49 C50 C51 172.1(10) . . . . ?
N9 C50 C51 C52 0.2(10) . . . . ?
C49 C50 C51 C52 179.1(10) . . . . ?
N9 N10 C52 C51 0.0(10) . . . . ?
Sn2 N10 C52 C51 176.7(6) . . . . ?
N9 N10 C52 C53 -179.7(7) . . . . ?
Sn2 N10 C52 C53 -2.9(10) . . . . ?
C50 C51 C52 N10 -0.1(10) . . . . ?
C50 C51 C52 C53 179.4(10) . . . . ?
Sn2 O3 C53 O4 -174.2(8) . . . . ?
Sn2 O3 C53 C52 5.5(10) . . . . ?
N10 C52 C53 O4 177.9(9) . . . . ?
C51 C52 C53 O4 -1.6(17) . . . . ?
N10 C52 C53 O3 -1.8(11) . . . . ?
C51 C52 C53 O3 178.7(10) . . . . ?
