#------------------------------------------------------------------------------
#$Date: 2024-11-17 22:36:59 +0200 (Sun, 17 Nov 2024) $
#$Revision: 295975 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/27/4312738.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_4312738
loop_
_publ_author_name
'Ravi Shankar'
'Mukesh Kumar'
'Raj K. Chadha'
'Geeta Hundal'
_publ_section_title
;
 Synthesis, Characterization, and Hydrolytic Behavior of Mixed-Ligand
 Diorganotin Esters, [R2Sn(O2CR')OSO2Me]2 (R = n-Pr, n-Bu; R' = C9H6N-2,
 4-OMe-C9H5N-2, C9H6N-1)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8585
_journal_page_last               8591
_journal_paper_doi               10.1021/ic035008z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C38 H53 N2 O10 S2 Sn2'
_chemical_formula_weight         999.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.537(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.339(2)
_cell_length_b                   14.806(3)
_cell_length_c                   24.929(5)
_cell_measurement_reflns_used    7014
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     4114.6(14)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25510
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.8461
_exptl_absorpt_correction_T_min  0.7902
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            Block-shaped
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Yellow
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.316
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0444P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                5854
_reflns_number_total             7194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035008zsi20030827_011805.cif
_cod_data_source_block           iitdlt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4114.4(13)
_cod_database_code               4312738
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.56390(2) 0.310728(15) 0.524011(9) 0.02264(6) Uani 1 1 d . . .
Sn2 Sn 0.72909(2) 0.232303(15) 0.369814(9) 0.02246(6) Uani 1 1 d . . .
S1 S 0.54908(8) 0.09941(6) 0.44398(3) 0.0249(2) Uani 1 1 d . . .
S2 S 0.82817(9) 0.12183(6) 0.26585(4) 0.0316(2) Uani 1 1 d . . .
O1 O 0.5431(2) 0.41556(16) 0.57901(10) 0.0342(6) Uani 1 1 d . B .
O2 O 0.4268(2) 0.47927(16) 0.63036(10) 0.0357(6) Uani 1 1 d . B .
O3 O 0.5350(2) 0.16348(16) 0.48704(9) 0.0363(6) Uani 1 1 d . B .
O4 O 0.6269(3) 0.02665(18) 0.46339(12) 0.0522(8) Uani 1 1 d . B .
O5 O 0.5814(2) 0.14418(15) 0.39620(9) 0.0293(6) Uani 1 1 d . B .
O6 O 0.7105(2) 0.41940(15) 0.49557(9) 0.0282(6) Uani 1 1 d . B .
O7 O 0.6950(2) 0.30107(15) 0.44233(9) 0.0287(6) Uani 1 1 d . B .
O8 O 0.8155(2) 0.20813(16) 0.29449(9) 0.0293(6) Uani 1 1 d . A .
O9 O 0.9279(3) 0.1261(2) 0.23867(12) 0.0571(8) Uani 1 1 d . A .
O10A O 0.8035(7) 0.0486(4) 0.3024(2) 0.0359(18) Uiso 0.479(11) 1 d P A 1
O10B O 0.8404(6) 0.0436(4) 0.2992(2) 0.0283(15) Uiso 0.521(11) 1 d P A 2
N1 N 0.4258(2) 0.26261(18) 0.57431(11) 0.0238(7) Uani 1 1 d . B .
N2 N 0.8339(2) 0.36560(18) 0.37918(11) 0.0226(6) Uani 1 1 d . . .
C1 C 0.7225(3) 0.2589(2) 0.57106(14) 0.0245(8) Uani 1 1 d . B .
H1A H 0.7734 0.2369 0.5455 0.029 Uiso 1 1 calc R . .
H1B H 0.7656 0.3099 0.5916 0.029 Uiso 1 1 calc R . .
C2 C 0.7144(3) 0.1833(2) 0.61174(13) 0.0254(8) Uani 1 1 d . . .
H2A H 0.6806 0.1286 0.5918 0.031 Uiso 1 1 calc R B .
H2B H 0.6594 0.2018 0.6364 0.031 Uiso 1 1 calc R . .
C3 C 0.8370(3) 0.1611(2) 0.64554(15) 0.0313(9) Uani 1 1 d . B .
H3A H 0.8923 0.1459 0.6204 0.038 Uiso 1 1 calc R . .
H3B H 0.8688 0.2157 0.6661 0.038 Uiso 1 1 calc R . .
C4 C 0.8378(3) 0.0839(3) 0.68549(15) 0.0374(10) Uani 1 1 d . . .
H4B H 0.9206 0.0706 0.7030 0.045 Uiso 1 1 calc R B .
H4C H 0.8020 0.0302 0.6660 0.045 Uiso 1 1 calc R . .
H4D H 0.7912 0.1009 0.7134 0.045 Uiso 1 1 calc R . .
C5A C 0.4442(8) 0.3519(6) 0.4526(4) 0.054(2) Uiso 0.594(5) 1 d P B 1
H5AA H 0.4192 0.4139 0.4604 0.064 Uiso 0.594(5) 1 calc PR B 1
H5AB H 0.4943 0.3582 0.4242 0.064 Uiso 0.594(5) 1 calc PR B 1
C6A C 0.3430(6) 0.3101(5) 0.4277(3) 0.0400(18) Uiso 0.594(5) 1 d P B 1
H6AA H 0.3018 0.2807 0.4549 0.048 Uiso 0.594(5) 1 calc PR B 1
H6AB H 0.3614 0.2637 0.4018 0.048 Uiso 0.594(5) 1 calc PR B 1
C7A C 0.2601(10) 0.3904(8) 0.3955(5) 0.094(4) Uiso 0.594(5) 1 d P B 1
H7AA H 0.1754 0.3833 0.3996 0.113 Uiso 0.594(5) 1 calc PR B 1
H7AB H 0.2890 0.4504 0.4098 0.113 Uiso 0.594(5) 1 calc PR B 1
C8A C 0.2691(10) 0.3832(8) 0.3507(4) 0.091(3) Uiso 0.594(5) 1 d P B 1
H8AA H 0.2368 0.4373 0.3305 0.110 Uiso 0.594(5) 1 calc PR B 1
H8AB H 0.2244 0.3300 0.3350 0.110 Uiso 0.594(5) 1 calc PR B 1
H8AC H 0.3540 0.3763 0.3483 0.110 Uiso 0.594(5) 1 calc PR B 1
C5B C 0.4334(7) 0.3759(6) 0.4657(3) 0.0134(18) Uiso 0.406(5) 1 d P B 2
H5BA H 0.4328 0.4398 0.4772 0.016 Uiso 0.406(5) 1 calc PR B 2
H5BB H 0.4647 0.3754 0.4312 0.016 Uiso 0.406(5) 1 calc PR B 2
C6B C 0.3259(12) 0.3524(10) 0.4537(6) 0.073(4) Uiso 0.406(5) 1 d P B 2
H6BA H 0.2828 0.3932 0.4749 0.087 Uiso 0.406(5) 1 calc PR B 2
H6BB H 0.3230 0.2919 0.4702 0.087 Uiso 0.406(5) 1 calc PR B 2
C7B C 0.2343(13) 0.3443(11) 0.3904(6) 0.070(4) Uiso 0.406(5) 1 d P B 2
H7BA H 0.1702 0.3066 0.4010 0.084 Uiso 0.406(5) 1 calc PR B 2
H7BB H 0.2005 0.4062 0.3885 0.084 Uiso 0.406(5) 1 calc PR B 2
C8B C 0.2145(9) 0.3276(7) 0.3419(4) 0.037(2) Uiso 0.406(5) 1 d P B 2
H8BA H 0.1923 0.3833 0.3213 0.044 Uiso 0.406(5) 1 calc PR B 2
H8BB H 0.1486 0.2840 0.3338 0.044 Uiso 0.406(5) 1 calc PR B 2
H8BC H 0.2867 0.3020 0.3314 0.044 Uiso 0.406(5) 1 calc PR B 2
C9 C 0.4049(3) 0.0566(3) 0.42019(15) 0.0394(10) Uani 1 1 d . B .
H9A H 0.3754 0.0265 0.4502 0.047 Uiso 1 1 calc R . .
H9B H 0.4078 0.0131 0.3908 0.047 Uiso 1 1 calc R . .
H9C H 0.3508 0.1063 0.4062 0.047 Uiso 1 1 calc R . .
C10 C 0.4589(3) 0.4140(2) 0.60748(14) 0.0276(8) Uani 1 1 d . . .
C11 C 0.4000(3) 0.3219(2) 0.61006(14) 0.0248(8) Uani 1 1 d . B .
C12 C 0.3202(3) 0.3007(2) 0.64667(15) 0.0288(9) Uani 1 1 d . . .
C13 C 0.2942(3) 0.3592(3) 0.68766(15) 0.0369(10) Uani 1 1 d . B .
H13A H 0.3315 0.4168 0.6927 0.044 Uiso 1 1 calc R . .
C14 C 0.2152(4) 0.3329(3) 0.72020(16) 0.0451(11) Uani 1 1 d . . .
H14A H 0.1977 0.3729 0.7475 0.054 Uiso 1 1 calc R B .
C15 C 0.1598(4) 0.2481(3) 0.71390(18) 0.0475(12) Uani 1 1 d . B .
H15A H 0.1039 0.2320 0.7364 0.057 Uiso 1 1 calc R . .
C16 C 0.1850(3) 0.1885(3) 0.67613(17) 0.0405(10) Uani 1 1 d . . .
H16A H 0.1491 0.1303 0.6731 0.049 Uiso 1 1 calc R B .
C17 C 0.2655(3) 0.2137(3) 0.64106(15) 0.0314(9) Uani 1 1 d . B .
C18 C 0.2947(3) 0.1540(2) 0.60201(15) 0.0323(9) Uani 1 1 d . . .
H18A H 0.2588 0.0959 0.5978 0.039 Uiso 1 1 calc R B .
C19 C 0.3742(3) 0.1790(2) 0.57017(14) 0.0285(8) Uani 1 1 d . B .
H19A H 0.3944 0.1373 0.5443 0.034 Uiso 1 1 calc R . .
C20 C 0.5756(3) 0.2834(2) 0.31725(14) 0.0310(9) Uani 1 1 d . . .
H20A H 0.4975 0.2630 0.3199 0.037 Uiso 1 1 calc R . .
C21 C 0.5941(3) 0.3534(2) 0.27552(14) 0.0285(8) Uani 1 1 d . . .
H21A H 0.6495 0.4005 0.2936 0.034 Uiso 1 1 calc R . .
H21B H 0.6324 0.3243 0.2473 0.034 Uiso 1 1 calc R . .
C22 C 0.4791(3) 0.3973(3) 0.24848(14) 0.0354(9) Uani 1 1 d . . .
H22A H 0.4430 0.4284 0.2767 0.043 Uiso 1 1 calc R . .
H22B H 0.4225 0.3496 0.2322 0.043 Uiso 1 1 calc R . .
C23 C 0.4933(4) 0.4644(3) 0.20474(15) 0.0431(11) Uani 1 1 d . . .
H23A H 0.4151 0.4910 0.1897 0.052 Uiso 1 1 calc R . .
H23B H 0.5253 0.4338 0.1756 0.052 Uiso 1 1 calc R . .
H23C H 0.5488 0.5122 0.2205 0.052 Uiso 1 1 calc R . .
C24 C 0.8595(3) 0.1472(2) 0.41571(14) 0.0302(8) Uani 1 1 d . . .
H24A H 0.8477 0.1475 0.4541 0.036 Uiso 1 1 calc R . .
H24B H 0.8455 0.0847 0.4018 0.036 Uiso 1 1 calc R . .
C25 C 0.9880(3) 0.1723(2) 0.41464(15) 0.0337(9) Uani 1 1 d . . .
H25A H 0.9987 0.2376 0.4223 0.040 Uiso 1 1 calc R . .
H25B H 1.0042 0.1614 0.3775 0.040 Uiso 1 1 calc R . .
C26 C 1.0801(4) 0.1197(3) 0.45574(16) 0.0415(10) Uani 1 1 d . . .
H26A H 1.1609 0.1450 0.4557 0.050 Uiso 1 1 calc R . .
H26B H 1.0617 0.1282 0.4927 0.050 Uiso 1 1 calc R . .
C27 C 1.0818(4) 0.0210(3) 0.44370(18) 0.0516(12) Uani 1 1 d . . .
H27A H 1.1443 -0.0084 0.4703 0.062 Uiso 1 1 calc R . .
H27B H 1.0986 0.0120 0.4069 0.062 Uiso 1 1 calc R . .
H27C H 1.0036 -0.0054 0.4460 0.062 Uiso 1 1 calc R . .
C28 C 0.6997(4) 0.1165(3) 0.21461(16) 0.0509(12) Uani 1 1 d . A .
H28A H 0.6992 0.1679 0.1898 0.061 Uiso 1 1 calc R . .
H28B H 0.6279 0.1186 0.2313 0.061 Uiso 1 1 calc R . .
H28C H 0.7003 0.0601 0.1941 0.061 Uiso 1 1 calc R . .
C29 C 0.7362(3) 0.3797(2) 0.45595(13) 0.0244(8) Uani 1 1 d . . .
C30 C 0.8189(3) 0.4188(2) 0.42033(13) 0.0236(8) Uani 1 1 d . B .
C31 C 0.8720(3) 0.5053(2) 0.42824(14) 0.0265(8) Uani 1 1 d . . .
C32 C 0.8599(3) 0.5633(2) 0.47166(15) 0.0342(9) Uani 1 1 d . B .
H32A H 0.8166 0.5441 0.4988 0.041 Uiso 1 1 calc R . .
C33 C 0.9104(3) 0.6473(3) 0.47458(16) 0.0379(10) Uani 1 1 d . . .
H33A H 0.9009 0.6865 0.5036 0.045 Uiso 1 1 calc R B .
C34 C 0.9759(3) 0.6764(3) 0.43541(17) 0.0400(10) Uani 1 1 d . B .
H34A H 1.0097 0.7353 0.4380 0.048 Uiso 1 1 calc R . .
C35 C 0.9918(3) 0.6214(2) 0.39373(16) 0.0359(10) Uani 1 1 d . . .
H35A H 1.0376 0.6416 0.3677 0.043 Uiso 1 1 calc R B .
C36 C 0.9406(3) 0.5347(2) 0.38900(14) 0.0283(8) Uani 1 1 d . B .
C37 C 0.9525(3) 0.4766(2) 0.34578(15) 0.0302(9) Uani 1 1 d . . .
H37A H 0.9967 0.4955 0.3189 0.036 Uiso 1 1 calc R B .
C38 C 0.9011(3) 0.3935(2) 0.34238(14) 0.0272(8) Uani 1 1 d . B .
H38A H 0.9124 0.3541 0.3137 0.033 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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
C1 Sn1 C5B 166.3(2) . . ?
C1 Sn1 O1 95.26(12) . . ?
C5B Sn1 O1 87.9(2) . . ?
C1 Sn1 C5A 157.4(3) . . ?
C5B Sn1 C5A 13.9(3) . . ?
O1 Sn1 C5A 101.7(3) . . ?
C1 Sn1 N1 100.45(11) . . ?
C5B Sn1 N1 93.2(2) . . ?
O1 Sn1 N1 72.83(9) . . ?
C5A Sn1 N1 98.8(2) . . ?
C1 Sn1 O3 85.67(11) . . ?
C5B Sn1 O3 97.1(2) . . ?
O1 Sn1 O3 154.93(8) . . ?
C5A Sn1 O3 85.2(3) . . ?
N1 Sn1 O3 82.35(9) . . ?
C1 Sn1 O6 81.28(11) . . ?
C5B Sn1 O6 86.0(2) . . ?
O1 Sn1 O6 82.56(8) . . ?
C5A Sn1 O6 86.2(2) . . ?
N1 Sn1 O6 155.39(9) . . ?
O3 Sn1 O6 122.20(8) . . ?
C24 Sn2 C20 164.30(14) . . ?
C24 Sn2 O7 92.42(12) . . ?
C20 Sn2 O7 95.54(12) . . ?
C24 Sn2 N2 99.20(12) . . ?
C20 Sn2 N2 96.16(12) . . ?
O7 Sn2 N2 71.30(9) . . ?
C24 Sn2 O8 89.36(11) . . ?
C20 Sn2 O8 88.58(11) . . ?
O7 Sn2 O8 157.02(8) . . ?
N2 Sn2 O8 85.80(9) . . ?
C24 Sn2 O5 88.90(11) . . ?
C20 Sn2 O5 79.72(11) . . ?
O7 Sn2 O5 77.24(8) . . ?
N2 Sn2 O5 147.74(9) . . ?
O8 Sn2 O5 125.72(8) . . ?
O4 S1 O3 112.72(17) . . ?
O4 S1 O5 112.81(15) . . ?
O3 S1 O5 112.31(14) . . ?
O4 S1 C9 108.92(19) . . ?
O3 S1 C9 105.21(17) . . ?
O5 S1 C9 104.15(16) . . ?
O9 S2 O10B 108.4(3) . . ?
O9 S2 O10A 125.8(3) . . ?
O10B S2 O10A 17.6(3) . . ?
O9 S2 O8 110.23(16) . . ?
O10B S2 O8 115.4(2) . . ?
O10A S2 O8 106.9(3) . . ?
O9 S2 C28 106.4(2) . . ?
O10B S2 C28 111.7(3) . . ?
O10A S2 C28 101.0(3) . . ?
O8 S2 C28 104.39(19) . . ?
C10 O1 Sn1 121.7(2) . . ?
S1 O3 Sn1 149.01(14) . . ?
S1 O5 Sn2 141.96(14) . . ?
C29 O6 Sn1 100.8(2) . . ?
C29 O7 Sn2 122.5(2) . . ?
S2 O8 Sn2 128.34(14) . . ?
C11 N1 C19 120.6(3) . . ?
C11 N1 Sn1 114.8(2) . . ?
C19 N1 Sn1 124.6(2) . . ?
C30 N2 C38 120.5(3) . . ?
C30 N2 Sn2 116.8(2) . . ?
C38 N2 Sn2 122.5(2) . . ?
C2 C1 Sn1 119.3(2) . . ?
C1 C2 C3 111.5(3) . . ?
C4 C3 C2 114.9(3) . . ?
C6A C5A Sn1 127.8(6) . . ?
C5A C6A C7A 104.9(7) . . ?
C8A C7A C6A 105.4(10) . . ?
C6B C5B Sn1 124.7(8) . . ?
C5B C6B C7B 129.5(12) . . ?
C8B C7B C6B 153.4(13) . . ?
O2 C10 O1 124.1(3) . . ?
O2 C10 C11 121.4(3) . . ?
O1 C10 C11 114.4(3) . . ?
N1 C11 C12 121.8(3) . . ?
N1 C11 C10 114.4(3) . . ?
C12 C11 C10 123.8(3) . . ?
C13 C12 C17 118.7(3) . . ?
C13 C12 C11 124.5(3) . . ?
C17 C12 C11 116.8(3) . . ?
C14 C13 C12 120.0(4) . . ?
C13 C14 C15 121.1(4) . . ?
C16 C15 C14 120.9(4) . . ?
C15 C16 C17 119.6(4) . . ?
C18 C17 C12 119.0(3) . . ?
C18 C17 C16 121.4(4) . . ?
C12 C17 C16 119.5(4) . . ?
C19 C18 C17 120.1(3) . . ?
C18 C19 N1 121.6(3) . . ?
C21 C20 Sn2 118.0(2) . . ?
C22 C21 C20 112.8(3) . . ?
C21 C22 C23 114.3(3) . . ?
C25 C24 Sn2 115.2(2) . . ?
C24 C25 C26 113.9(3) . . ?
C27 C26 C25 113.2(3) . . ?
O6 C29 O7 121.4(3) . . ?
O6 C29 C30 123.3(3) . . ?
O7 C29 C30 115.3(3) . . ?
N2 C30 C31 122.2(3) . . ?
N2 C30 C29 113.9(3) . . ?
C31 C30 C29 123.8(3) . . ?
C32 C31 C30 124.1(3) . . ?
C32 C31 C36 118.9(3) . . ?
C30 C31 C36 117.0(3) . . ?
C33 C32 C31 119.8(3) . . ?
C32 C33 C34 121.0(4) . . ?
C35 C34 C33 120.7(3) . . ?
C34 C35 C36 120.1(3) . . ?
C37 C36 C35 121.9(3) . . ?
C37 C36 C31 118.7(3) . . ?
C35 C36 C31 119.4(3) . . ?
C38 C37 C36 120.2(3) . . ?
C37 C38 N2 121.4(3) . . ?
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 C1 2.104(3) . ?
Sn1 C5B 2.109(8) . ?
Sn1 O1 2.112(2) . ?
Sn1 C5A 2.120(8) . ?
Sn1 N1 2.291(3) . ?
Sn1 O3 2.366(2) . ?
Sn1 O6 2.507(2) . ?
Sn2 C24 2.113(3) . ?
Sn2 C20 2.118(4) . ?
Sn2 O7 2.170(2) . ?
Sn2 N2 2.294(3) . ?
Sn2 O8 2.300(2) . ?
Sn2 O5 2.312(2) . ?
S1 O4 1.420(3) . ?
S1 O3 1.463(2) . ?
S1 O5 1.467(2) . ?
S1 C9 1.752(4) . ?
S2 O9 1.422(3) . ?
S2 O10B 1.417(5) . ?
S2 O10A 1.474(6) . ?
S2 O8 1.483(2) . ?
S2 C28 1.755(4) . ?
O1 C10 1.290(4) . ?
O2 C10 1.212(4) . ?
O6 C29 1.229(4) . ?
O7 C29 1.276(4) . ?
N1 C11 1.321(4) . ?
N1 C19 1.365(4) . ?
N2 C30 1.328(4) . ?
N2 C38 1.360(4) . ?
C1 C2 1.524(4) . ?
C2 C3 1.525(5) . ?
C3 C4 1.515(5) . ?
C5A C6A 1.351(10) . ?
C6A C7A 1.634(13) . ?
C7A C8A 1.143(13) . ?
C5B C6B 1.249(15) . ?
C6B C7B 1.73(2) . ?
C7B C8B 1.213(16) . ?
C10 C11 1.524(5) . ?
C11 C12 1.433(5) . ?
C12 C13 1.411(5) . ?
C12 C17 1.425(5) . ?
C13 C14 1.370(5) . ?
C14 C15 1.399(6) . ?
C15 C16 1.358(6) . ?
C16 C17 1.425(5) . ?
C17 C18 1.399(5) . ?
C18 C19 1.357(5) . ?
C20 C21 1.510(5) . ?
C21 C22 1.502(5) . ?
C22 C23 1.506(5) . ?
C24 C25 1.509(5) . ?
C25 C26 1.534(5) . ?
C26 C27 1.494(6) . ?
C29 C30 1.519(4) . ?
C30 C31 1.414(5) . ?
C31 C32 1.408(5) . ?
C31 C36 1.425(5) . ?
C32 C33 1.365(5) . ?
C33 C34 1.399(5) . ?
C34 C35 1.358(5) . ?
C35 C36 1.404(5) . ?
C36 C37 1.405(5) . ?
C37 C38 1.357(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
C1 Sn1 O1 C10 -109.4(3) . . . . ?
C5B Sn1 O1 C10 83.9(3) . . . . ?
C5A Sn1 O1 C10 85.6(3) . . . . ?
N1 Sn1 O1 C10 -10.1(2) . . . . ?
O3 Sn1 O1 C10 -18.4(4) . . . . ?
O6 Sn1 O1 C10 170.1(3) . . . . ?
O4 S1 O3 Sn1 115.2(3) . . . . ?
O5 S1 O3 Sn1 -13.6(4) . . . . ?
C9 S1 O3 Sn1 -126.3(3) . . . . ?
C1 Sn1 O3 S1 -94.5(3) . . . . ?
C5B Sn1 O3 S1 72.0(4) . . . . ?
O1 Sn1 O3 S1 172.3(2) . . . . ?
C5A Sn1 O3 S1 64.8(4) . . . . ?
N1 Sn1 O3 S1 164.3(3) . . . . ?
O6 Sn1 O3 S1 -17.7(4) . . . . ?
O4 S1 O5 Sn2 -67.5(3) . . . . ?
O3 S1 O5 Sn2 61.2(3) . . . . ?
C9 S1 O5 Sn2 174.6(2) . . . . ?
C24 Sn2 O5 S1 44.4(3) . . . . ?
C20 Sn2 O5 S1 -146.5(3) . . . . ?
O7 Sn2 O5 S1 -48.4(2) . . . . ?
N2 Sn2 O5 S1 -61.3(3) . . . . ?
O8 Sn2 O5 S1 132.8(2) . . . . ?
C1 Sn1 O6 C29 89.9(2) . . . . ?
C5B Sn1 O6 C29 -85.2(3) . . . . ?
O1 Sn1 O6 C29 -173.6(2) . . . . ?
C5A Sn1 O6 C29 -71.2(3) . . . . ?
N1 Sn1 O6 C29 -174.1(2) . . . . ?
O3 Sn1 O6 C29 10.7(2) . . . . ?
C24 Sn2 O7 C29 103.1(3) . . . . ?
C20 Sn2 O7 C29 -90.4(3) . . . . ?
N2 Sn2 O7 C29 4.2(2) . . . . ?
O8 Sn2 O7 C29 9.1(4) . . . . ?
O5 Sn2 O7 C29 -168.5(3) . . . . ?
O9 S2 O8 Sn2 -154.16(19) . . . . ?
O10B S2 O8 Sn2 -31.0(4) . . . . ?
O10A S2 O8 Sn2 -14.5(4) . . . . ?
C28 S2 O8 Sn2 92.0(2) . . . . ?
C24 Sn2 O8 S2 62.2(2) . . . . ?
C20 Sn2 O8 S2 -102.2(2) . . . . ?
O7 Sn2 O8 S2 156.89(18) . . . . ?
N2 Sn2 O8 S2 161.49(19) . . . . ?
O5 Sn2 O8 S2 -26.0(2) . . . . ?
C1 Sn1 N1 C11 94.0(2) . . . . ?
C5B Sn1 N1 C11 -85.2(3) . . . . ?
O1 Sn1 N1 C11 1.7(2) . . . . ?
C5A Sn1 N1 C11 -98.0(3) . . . . ?
O3 Sn1 N1 C11 178.1(2) . . . . ?
O6 Sn1 N1 C11 2.1(4) . . . . ?
C1 Sn1 N1 C19 -84.3(3) . . . . ?
C5B Sn1 N1 C19 96.5(3) . . . . ?
O1 Sn1 N1 C19 -176.6(3) . . . . ?
C5A Sn1 N1 C19 83.7(4) . . . . ?
O3 Sn1 N1 C19 -0.2(3) . . . . ?
O6 Sn1 N1 C19 -176.2(2) . . . . ?
C24 Sn2 N2 C30 -92.5(2) . . . . ?
C20 Sn2 N2 C30 90.7(2) . . . . ?
O7 Sn2 N2 C30 -3.1(2) . . . . ?
O8 Sn2 N2 C30 178.8(2) . . . . ?
O5 Sn2 N2 C30 10.2(3) . . . . ?
C24 Sn2 N2 C38 92.6(3) . . . . ?
C20 Sn2 N2 C38 -84.2(3) . . . . ?
O7 Sn2 N2 C38 -178.0(3) . . . . ?
O8 Sn2 N2 C38 3.9(3) . . . . ?
O5 Sn2 N2 C38 -164.7(2) . . . . ?
C5B Sn1 C1 C2 -164.7(10) . . . . ?
O1 Sn1 C1 C2 92.3(3) . . . . ?
C5A Sn1 C1 C2 -128.9(7) . . . . ?
N1 Sn1 C1 C2 18.9(3) . . . . ?
O3 Sn1 C1 C2 -62.5(2) . . . . ?
O6 Sn1 C1 C2 174.0(3) . . . . ?
Sn1 C1 C2 C3 -174.7(2) . . . . ?
C1 C2 C3 C4 -177.6(3) . . . . ?
C1 Sn1 C5A C6A 107.3(9) . . . . ?
C5B Sn1 C5A C6A -107.8(18) . . . . ?
O1 Sn1 C5A C6A -114.8(8) . . . . ?
N1 Sn1 C5A C6A -40.6(8) . . . . ?
O3 Sn1 C5A C6A 40.8(8) . . . . ?
O6 Sn1 C5A C6A 163.6(8) . . . . ?
Sn1 C5A C6A C7A 154.2(7) . . . . ?
C5A C6A C7A C8A 102.6(11) . . . . ?
C1 Sn1 C5B C6B 154.9(10) . . . . ?
O1 Sn1 C5B C6B -101.3(11) . . . . ?
C5A Sn1 C5B C6B 85.5(18) . . . . ?
N1 Sn1 C5B C6B -28.7(11) . . . . ?
O3 Sn1 C5B C6B 54.0(11) . . . . ?
O6 Sn1 C5B C6B 176.0(11) . . . . ?
Sn1 C5B C6B C7B -137.1(12) . . . . ?
C5B C6B C7B C8B 36(4) . . . . ?
Sn1 O1 C10 O2 -163.6(3) . . . . ?
Sn1 O1 C10 C11 15.9(4) . . . . ?
C19 N1 C11 C12 1.7(5) . . . . ?
Sn1 N1 C11 C12 -176.7(3) . . . . ?
C19 N1 C11 C10 -176.5(3) . . . . ?
Sn1 N1 C11 C10 5.1(4) . . . . ?
O2 C10 C11 N1 166.3(3) . . . . ?
O1 C10 C11 N1 -13.2(4) . . . . ?
O2 C10 C11 C12 -11.9(5) . . . . ?
O1 C10 C11 C12 168.6(3) . . . . ?
N1 C11 C12 C13 176.4(3) . . . . ?
C10 C11 C12 C13 -5.6(6) . . . . ?
N1 C11 C12 C17 -2.7(5) . . . . ?
C10 C11 C12 C17 175.3(3) . . . . ?
C17 C12 C13 C14 -1.7(5) . . . . ?
C11 C12 C13 C14 179.1(4) . . . . ?
C12 C13 C14 C15 0.5(6) . . . . ?
C13 C14 C15 C16 1.5(7) . . . . ?
C14 C15 C16 C17 -2.3(6) . . . . ?
C13 C12 C17 C18 -177.4(3) . . . . ?
C11 C12 C17 C18 1.8(5) . . . . ?
C13 C12 C17 C16 1.0(5) . . . . ?
C11 C12 C17 C16 -179.8(3) . . . . ?
C15 C16 C17 C18 179.4(4) . . . . ?
C15 C16 C17 C12 1.0(6) . . . . ?
C12 C17 C18 C19 0.1(5) . . . . ?
C16 C17 C18 C19 -178.2(3) . . . . ?
C17 C18 C19 N1 -1.3(5) . . . . ?
C11 N1 C19 C18 0.4(5) . . . . ?
Sn1 N1 C19 C18 178.6(3) . . . . ?
C24 Sn2 C20 C21 -131.6(4) . . . . ?
O7 Sn2 C20 C21 108.3(3) . . . . ?
N2 Sn2 C20 C21 36.5(3) . . . . ?
O8 Sn2 C20 C21 -49.1(3) . . . . ?
O5 Sn2 C20 C21 -175.8(3) . . . . ?
Sn2 C20 C21 C22 -168.7(2) . . . . ?
C20 C21 C22 C23 -177.4(3) . . . . ?
C20 Sn2 C24 C25 136.7(4) . . . . ?
O7 Sn2 C24 C25 -102.8(3) . . . . ?
N2 Sn2 C24 C25 -31.4(3) . . . . ?
O8 Sn2 C24 C25 54.2(3) . . . . ?
O5 Sn2 C24 C25 180.0(3) . . . . ?
Sn2 C24 C25 C26 170.1(2) . . . . ?
C24 C25 C26 C27 65.4(4) . . . . ?
Sn1 O6 C29 O7 -4.2(4) . . . . ?
Sn1 O6 C29 C30 176.6(3) . . . . ?
Sn2 O7 C29 O6 176.0(2) . . . . ?
Sn2 O7 C29 C30 -4.6(4) . . . . ?
C38 N2 C30 C31 -0.6(5) . . . . ?
Sn2 N2 C30 C31 -175.6(3) . . . . ?
C38 N2 C30 C29 176.9(3) . . . . ?
Sn2 N2 C30 C29 2.0(4) . . . . ?
O6 C29 C30 N2 -179.2(3) . . . . ?
O7 C29 C30 N2 1.5(4) . . . . ?
O6 C29 C30 C31 -1.7(5) . . . . ?
O7 C29 C30 C31 179.0(3) . . . . ?
N2 C30 C31 C32 -179.1(3) . . . . ?
C29 C30 C31 C32 3.6(5) . . . . ?
N2 C30 C31 C36 1.7(5) . . . . ?
C29 C30 C31 C36 -175.7(3) . . . . ?
C30 C31 C32 C33 -177.2(4) . . . . ?
C36 C31 C32 C33 2.0(5) . . . . ?
C31 C32 C33 C34 -0.9(6) . . . . ?
C32 C33 C34 C35 -0.6(6) . . . . ?
C33 C34 C35 C36 1.0(6) . . . . ?
C34 C35 C36 C37 178.5(4) . . . . ?
C34 C35 C36 C31 0.1(6) . . . . ?
C32 C31 C36 C37 180.0(3) . . . . ?
C30 C31 C36 C37 -0.8(5) . . . . ?
C32 C31 C36 C35 -1.6(5) . . . . ?
C30 C31 C36 C35 177.7(3) . . . . ?
C35 C36 C37 C38 -179.6(4) . . . . ?
C31 C36 C37 C38 -1.1(5) . . . . ?
C36 C37 C38 N2 2.3(5) . . . . ?
C30 N2 C38 C37 -1.4(5) . . . . ?
Sn2 N2 C38 C37 173.3(3) . . . . ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-11-17T22:35:27+02:00
;
 Corrected the '_cell_measurement_theta_min' and '_cell_measurement_theta_max'
 data item values by removing the trailing '&^o&0' character sequence.
;
