#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/86/2008628.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008628
loop_
_publ_author_name
'Lo, Kong Mun'
'Kumar Das, V. G.'
'Ng, Seik Weng'
_publ_section_title
;
 Triphenyltin N,N-dimethylthiocarbamoylacetate,
 triphenyltin N,N-pentamethylenecarbamoylthioacetate and
 cyclopentyldiphenyltin N,N-dimethylthiocarbamoylacetate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              889
_journal_page_last               894
_journal_paper_doi               10.1107/S0108270199001286
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Sn (C6 H5)3(C8 H12 N O3 S)]'
_chemical_formula_moiety         '[Sn(C6H5)3(C8H12NO3S)]'
_chemical_formula_sum            'C26 H27 N O3 S Sn'
_chemical_formula_weight         552.24
_chemical_name_systematic
;
 catena-poly[triphenyltin-μ-(N,N-pentamethylenecarbamoylthioacetato)-O:O']}
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   27.4040(10)
_cell_length_b                   17.8550(10)
_cell_length_c                   21.6820(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      2.5
_cell_volume                     10502.9(9)
_computing_cell_refinement
'CELDIM in CAD-4 VAX/PC Fortran System (Enraf-Nonius, 1988)'
_computing_data_collection       'CAD-4/PC (Kretschmar, 1994)'
_computing_data_reduction        'XCAD4 (Harms, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.483
_diffrn_measured_fraction_theta_max 0.483
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.064
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9424
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        10.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.414
_refine_diff_density_min         -0.715
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9236
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.104
_refine_ls_R_factor_gt           0.057
_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)+(0.0905P)²+12.9988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.169
_reflns_number_gt                6114
_reflns_number_total             9222
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk1236.cif
_cod_data_source_block           loh11
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        10502.1(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008628
_cod_database_fobs_code          2008628
loop_
_symmetry_equiv_pos_as_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'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Sn1A .28172(2) .51092(3) .35946(2) .0451(2) Uani d . 1 . . Sn
S1A .44645(9) .6434(2) .43210(10) .0757(6) Uani d . 1 . . S
O1A .3443(2) .5877(3) .3838(2) .0550(10) Uani d . 1 . . O
O2A .3229(2) .6793(3) .3167(2) .0490(10) Uani d . 1 . . O
O3A .3903(3) .6766(4) .5048(5) .135(4) Uani d . 1 . . O
N1A .4619(3) .6181(5) .5528(4) .097(3) Uani d . 1 . . N
C1A .2996(2) .4799(3) .2713(2) .046(2) Uani d G 1 . . C
C2A .3310(2) .4194(3) .2677(2) .081(3) Uani d G 1 . . C
C3A .3421(2) .3959(3) .2101(3) .096(3) Uani d G 1 . . C
C4A .3217(2) .4329(3) .1561(2) .075(2) Uani d G 1 . . C
C5A .2903(2) .4934(3) .1597(2) .077(3) Uani d G 1 . . C
C6A .2793(2) .5169(3) .2173(2) .067(2) Uani d G 1 . . C
C7A .3132(2) .4450(2) .4376(2) .048(2) Uani d G 1 . . C
C8A .3062(2) .3679(2) .4376(2) .062(2) Uani d G 1 . . C
C9A .3287(2) .3250(2) .4871(3) .079(3) Uani d G 1 . . C
C10A .3580(2) .3593(3) .5367(2) .075(2) Uani d G 1 . . C
C11A .3650(2) .4364(3) .5367(2) .078(3) Uani d G 1 . . C
C12A .3426(2) .4792(2) .4871(2) .070(2) Uani d G 1 . . C
C13A .2286(2) .5948(3) .3719(3) .058(2) Uani d G 1 . . C
C14A .2381(2) .6450(4) .4212(3) .089(3) Uani d G 1 . . C
C15A .2026(3) .6972(4) .4318(3) .122(4) Uani d G 1 . . C
C16A .1576(3) .6992(4) .3932(4) .129(5) Uani d G 1 . . C
C17A .1481(2) .6490(4) .3440(4) .108(4) Uani d G 1 . . C
C18A .1836(2) .5968(3) .3333(3) .080(3) Uani d G 1 . . C
C19A .3513(2) .6506(4) .3606(3) .045(2) Uani d . 1 . . C
C20A .3960(3) .6936(4) .3886(4) .067(2) Uani d . 1 . . C
C21A .4275(4) .6467(6) .5069(4) .090(3) Uani d . 1 . . C
C22A .5079(5) .5853(7) .5483(5) .118(4) Uani d D 1 . . C
C23A .5493(4) .6157(9) .5962(5) .146(6) Uani d D 1 . . C
C24A .5339(5) .6042(9) .6608(5) .144(6) Uani d D 1 . . C
C25A .4852(4) .6460(9) .6611(5) .146(6) Uani d D 1 . . C
C26A .4453(5) .6154(9) .6125(5) .142(5) Uani d D 1 . . C
Sn1B .33105(2) .77017(3) .24149(2) .0443(2) Uani d . 1 . . Sn
S1B .36654(8) .87990(10) .03876(9) .0644(5) Uani d . 1 . . S
O1B .3440(2) .8462(3) .1663(2) .0640(10) Uani d . 1 . . O
O2B .2809(2) .9235(3) .1639(2) .0550(10) Uani d . 1 . . O
O3B .4364(3) .9458(5) .1134(4) .120(3) Uani d . 1 . . O
N1B .4623(3) .8657(5) .0450(4) .094(3) Uani d . 1 . . N
C1B .39270(10) .7082(2) .2181(2) .051(2) Uani d G 1 . . C
C2B .3927(2) .6306(2) .2226(2) .057(2) Uani d G 1 . . C
C3B .4302(2) .5892(2) .2020(3) .073(2) Uani d G 1 . . C
C4B .4677(2) .6255(3) .1768(3) .079(3) Uani d G 1 . . C
C5B .4677(2) .7031(3) .1723(3) .079(3) Uani d G 1 . . C
C6B .4302(2) .7445(2) .1929(2) .063(2) Uani d G 1 . . C
C7B .2623(2) .7315(3) .1968(2) .053(2) Uani d G 1 . . C
C8B .2610(2) .6980(3) .1387(2) .077(3) Uani d G 1 . . C
C9B .2169(3) .6699(3) .1079(2) .101(4) Uani d G 1 . . C
C10B .1741(2) .6753(4) .1351(4) .106(4) Uani d G 1 . . C
C11B .1753(2) .7088(4) .1932(4) .106(4) Uani d G 1 . . C
C12B .2194(2) .7369(4) .2240(2) .079(3) Uani d G 1 . . C
C13B .3369(2) .8548(3) .3107(2) .057(2) Uani d G 1 . . C
C14B .3141(2) .8467(3) .3636(3) .084(3) Uani d G 1 . . C
C15B .3182(3) .9030(5) .4084(3) .115(4) Uani d G 1 . . C
C16B .3451(3) .9673(4) .4002(4) .136(6) Uani d G 1 . . C
C17B .3679(3) .9754(3) .3472(4) .126(5) Uani d G 1 . . C
C18B .3638(2) .9192(4) .3025(3) .091(3) Uani d G 1 . . C
C19B .3170(3) .8993(4) .1423(3) .049(2) Uani d . 1 . . C
C20B .3327(3) .9368(5) .0860(4) .071(2) Uani d . 1 . . C
C21B .4275(3) .9016(5) .0706(4) .072(2) Uani d . 1 . . C
C22B .4520(4) .8136(6) -.0049(6) .104(4) Uani d D 1 . . C
C23B .4740(5) .8436(8) -.0608(6) .131(5) Uani d D 1 . . C
C24B .5294(5) .8543(9) -.0457(7) .153(6) Uani d D 1 . . C
C25B .5408(5) .9068(9) .0100(8) .154(6) Uani d D 1 . . C
C26B .5160(4) .8761(9) .0637(7) .155(6) Uani d D 1 . . C
H2A .3446 .3947 .3038 .121 Uiso calc R 1 . . H
H3A .3631 .3554 .2077 .143 Uiso calc R 1 . . H
H4A .3291 .4171 .1176 .113 Uiso calc R 1 . . H
H5A .2767 .5181 .1236 .116 Uiso calc R 1 . . H
H6A .2582 .5573 .2197 .100 Uiso calc R 1 . . H
H8A .2866 .3450 .4044 .093 Uiso calc R 1 . . H
H9A .3240 .2734 .4872 .119 Uiso calc R 1 . . H
H10A .3730 .3306 .5699 .112 Uiso calc R 1 . . H
H11A .3847 .4593 .5698 .117 Uiso calc R 1 . . H
H12A .3473 .5308 .4871 .106 Uiso calc R 1 . . H
H14A .2682 .6437 .4470 .133 Uiso calc R 1 . . H
H15A .2089 .7308 .4648 .183 Uiso calc R 1 . . H
H16A .1338 .7341 .4003 .194 Uiso calc R 1 . . H
H17A .1179 .6503 .3182 .162 Uiso calc R 1 . . H
H18A .1772 .5632 .3004 .121 Uiso calc R 1 . . H
H20A .3853 .7314 .4159 .100 Uiso calc R 1 . . H
H20B .4087 .7198 .3551 .100 Uiso calc R 1 . . H
H22A .5162 .5942 .5068 .177 Uiso calc R 1 . . H
H22B .5055 .5316 .5538 .177 Uiso calc R 1 . . H
H23A .5544 .6685 .5889 .218 Uiso calc R 1 . . H
H23B .5798 .5892 .5933 .218 Uiso calc R 1 . . H
H24A .5296 .5513 .6687 .216 Uiso calc R 1 . . H
H24B .5588 .6240 .6928 .216 Uiso calc R 1 . . H
H25A .4748 .6415 .7019 .219 Uiso calc R 1 . . H
H25B .4900 .6987 .6530 .219 Uiso calc R 1 . . H
H26A .4155 .6449 .6118 .213 Uiso calc R 1 . . H
H26B .4379 .5641 .6226 .213 Uiso calc R 1 . . H
H2B .3676 .6063 .2395 .085 Uiso calc R 1 . . H
H3B .4302 .5372 .2050 .109 Uiso calc R 1 . . H
H4B .4928 .5978 .1630 .119 Uiso calc R 1 . . H
H5B .4928 .7274 .1554 .118 Uiso calc R 1 . . H
H6B .4302 .7965 .1898 .095 Uiso calc R 1 . . H
H8B .2897 .6944 .1205 .115 Uiso calc R 1 . . H
H9B .2160 .6474 .0691 .151 Uiso calc R 1 . . H
H10B .1445 .6565 .1145 .159 Uiso calc R 1 . . H
H11B .1467 .7124 .2114 .160 Uiso calc R 1 . . H
H12B .2203 .7594 .2629 .118 Uiso calc R 1 . . H
H14B .2961 .8037 .3691 .126 Uiso calc R 1 . . H
H15B .3029 .8976 .4438 .172 Uiso calc R 1 . . H
H16B .3478 1.0050 .4301 .204 Uiso calc R 1 . . H
H17B .3859 1.0185 .3417 .189 Uiso calc R 1 . . H
H18B .3791 .9246 .2671 .137 Uiso calc R 1 . . H
H20C .3528 .9799 .1000 .106 Uiso calc R 1 . . H
H20D .3035 .9553 .0600 .106 Uiso calc R 1 . . H
H22C .4166 .8074 -.0157 .155 Uiso calc R 1 . . H
H22D .4662 .7652 .0075 .155 Uiso calc R 1 . . H
H23C .4670 .8088 -.0953 .197 Uiso calc R 1 . . H
H23D .4587 .8911 -.0736 .197 Uiso calc R 1 . . H
H24C .5453 .8063 -.0361 .230 Uiso calc R 1 . . H
H24D .5422 .8753 -.0814 .230 Uiso calc R 1 . . H
H25C .5285 .9567 -.0011 .230 Uiso calc R 1 . . H
H25D .5762 .9100 .0225 .230 Uiso calc R 1 . . H
H26C .5309 .8285 .0773 .233 Uiso calc R 1 . . H
H26D .5214 .9106 .0986 .233 Uiso calc R 1 . . H
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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1A Sn1A C7A . 116.9(2) yes
C1A Sn1A C13A . 123.2(2) yes
C1A Sn1A O1A . 96.2(2) yes
C1A Sn1A O2B 4_545 83.4(2) yes
C7A Sn1A C13A . 119.5(2) yes
C7A Sn1A O1A . 86.5(2) yes
C7A Sn1A O2B 4_545 90.4(2) yes
C13A Sn1A O1A . 93.1(2) yes
C13A Sn1A O2B 4_545 90.2(2) yes
O1A Sn1A O2B 4_545 176.3(2) yes
C21A S1A C20A . 99.3(5) no
C19A O1A Sn1A . 128.2(4) yes
C19A O2A Sn1B . 134.9(4) yes
C21A N1A C22A . 130.0(10) no
C21A N1A C26A . 113.0(10) no
C22A N1A C26A . 117.0(10) no
C2A C1A C6A . 120.0 no
C2A C1A Sn1A . 118.6(3) no
C6A C1A Sn1A . 121.4(3) no
C3A C2A C1A . 120.0 no
C2A C3A C4A . 120.0 no
C5A C4A C3A . 120.0 no
C6A C5A C4A . 120.0 no
C5A C6A C1A . 120.0 no
C8A C7A C12A . 120.0 no
C8A C7A Sn1A . 120.3(2) no
C12A C7A Sn1A . 119.6(2) no
C7A C8A C9A . 120.0 no
C10A C9A C8A . 120.0 no
C11A C10A C9A . 120.0 no
C12A C11A C10A . 120.0 no
C11A C12A C7A . 120.0 no
C14A C13A C18A . 120.0 no
C14A C13A Sn1A . 119.6(3) no
C18A C13A Sn1A . 120.3(3) no
C15A C14A C13A . 120.0 no
C16A C15A C14A . 120.0 no
C15A C16A C17A . 120.0 no
C18A C17A C16A . 120.0 no
C17A C18A C13A . 120.0 no
O2A C19A O1A . 123.9(6) no
O2A C19A C20A . 118.9(6) no
O1A C19A C20A . 117.2(6) no
C19A C20A S1A . 118.8(5) no
O3A C21A N1A . 137.0(10) no
O3A C21A S1A . 110.6(9) no
N1A C21A S1A . 113.1(9) no
N1A C22A C23A . 113.0(10) no
C22A C23A C24A . 108.0(10) no
C25A C24A C23A . 107.0(10) no
C26A C25A C24A . 112.0(10) no
C25A C26A N1A . 109.0(10) no
C1B Sn1B C7B . 113.9(2) yes
C1B Sn1B C13B . 123.6(2) yes
C1B Sn1B O1B . 85.9(2) yes
C1B Sn1B O2A . 87.9(2) yes
C7B Sn1B C13B . 122.2(2) yes
C7B Sn1B O1B . 95.1(2) yes
C7B Sn1B O2A . 85.8(2) yes
C13B Sn1B O1B . 94.7(2) yes
C13B Sn1B O2A . 90.4(2) yes
O1B Sn1B O2A . 173.5(2) yes
C19B O1B Sn1B . 128.6(5) yes
C19B O2B Sn1A 4 139.6(4) yes
C21B S1B C20B . 100.9(4) no
C21B N1B C22B . 123.5(9) no
C21B N1B C26B . 124.5(10) no
C22B N1B C26B . 112.0(9) no
C2B C1B C6B . 120.0 no
C2B C1B Sn1B . 119.4(2) no
C6B C1B Sn1B . 120.3(2) no
C1B C2B C3B . 120.0 no
C4B C3B C2B . 120.0 no
C5B C4B C3B . 120.0 no
C4B C5B C6B . 120.0 no
C5B C6B C1B . 120.0 no
C8B C7B C12B . 120.0 no
C8B C7B Sn1B . 117.6(3) no
C12B C7B Sn1B . 122.4(3) no
C7B C8B C9B . 120.0 no
C10B C9B C8B . 120.0 no
C9B C10B C11B . 120.0 no
C12B C11B C10B . 120.0 no
C11B C12B C7B . 120.0 no
C14B C13B C18B . 120.0 no
C14B C13B Sn1B . 120.8(4) no
C18B C13B Sn1B . 119.2(4) no
C13B C14B C15B . 120.0 no
C16B C15B C14B . 120.0 no
C15B C16B C17B . 120.0 no
C18B C17B C16B . 120.0 no
C17B C18B C13B . 120.0 no
O2B C19B O1B . 124.0(6) no
O2B C19B C20B . 119.3(6) no
O1B C19B C20B . 116.6(6) no
C19B C20B S1B . 116.1(5) no
O3B C21B N1B . 123.5(9) no
O3B C21B S1B . 121.2(8) no
N1B C21B S1B . 115.3(7) no
N1B C22B C23B . 108.0(10) no
C24B C23B C22B . 112.0(10) no
C25B C24B C23B . 110.0(10) no
C24B C25B C26B . 109.0(10) no
N1B C26B C25B . 112.0(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1A C1A . 2.114(4) yes
Sn1A C7A . 2.141(3) yes
Sn1A C13A . 2.132(4) yes
Sn1A O1A . 2.201(5) yes
Sn1A O2B 4_545 2.323(5) yes
S1A C21A . 1.772(11) no
S1A C20A . 1.799(8) no
O1A C19A . 1.256(8) no
O2A C19A . 1.251(8) no
O3A C21A . 1.148(12) no
N1A C21A . 1.368(12) no
N1A C22A . 1.406(14) no
N1A C26A . 1.433(13) no
C1A C2A . 1.3900 no
C1A C6A . 1.3900 no
C2A C3A . 1.3900 no
C3A C4A . 1.3900 no
C4A C5A . 1.3900 no
C5A C6A . 1.3900 no
C7A C8A . 1.3900 no
C7A C12A . 1.3900 no
C8A C9A . 1.3900 no
C9A C10A . 1.3900 no
C10A C11A . 1.3900 no
C11A C12A . 1.3900 no
C13A C14A . 1.3900 no
C13A C18A . 1.3900 no
C14A C15A . 1.3900 no
C15A C16A . 1.3900 no
C16A C17A . 1.3900 no
C17A C18A . 1.3900 no
C19A C20A . 1.501(9) no
C22A C23A . 1.526(9) no
C23A C24A . 1.533(9) no
C24A C25A . 1.529(9) no
C25A C26A . 1.508(9) no
Sn1B C1B . 2.139(3) yes
Sn1B C7B . 2.110(4) yes
Sn1B C13B . 2.120(4) yes
Sn1B O1B . 2.188(5) yes
Sn1B O2A . 2.333(4) yes
S1B C21B . 1.759(9) no
S1B C20B . 1.791(8) no
O1B C19B . 1.268(8) no
O2B C19B . 1.230(8) no
O3B C21B . 1.217(10) no
N1B C21B . 1.334(11) no
N1B C22B . 1.425(13) no
N1B C26B . 1.481(13) no
C1B C2B . 1.3900 no
C1B C6B . 1.3900 no
C2B C3B . 1.3900 no
C3B C4B . 1.3900 no
C4B C5B . 1.3900 no
C5B C6B . 1.3900 no
C7B C8B . 1.3900 no
C7B C12B . 1.3900 no
C8B C9B . 1.3900 no
C9B C10B . 1.3900 no
C10B C11B . 1.3900 no
C11B C12B . 1.3900 no
C13B C14B . 1.3900 no
C13B C18B . 1.3900 no
C14B C15B . 1.3900 no
C15B C16B . 1.3900 no
C16B C17B . 1.3900 no
C17B C18B . 1.3900 no
C19B C20B . 1.510(10) no
C22B C23B . 1.525(9) no
C23B C24B . 1.520(9) no
C24B C25B . 1.526(9) no
C25B C26B . 1.531(9) no
