#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/85/2008510.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_2008510
loop_
_publ_author_name
'Lo, Kong Mun'
'Kumar Das, V. G.'
'Ng, Seik Weng'
'Hook, James M.'
_publ_section_title
;catena-Poly[triphenyltin-μ-(N,N-diethylthiocarbamoylthioacetato-O:O')],
 catena-poly[triphenyltin-μ-(N-methyl-N-phenylthiocarbamoylthioacetato-O:O')]
 and
 triphenyl(N,N-tetramethylenethiocarbamoylthioacetato-O)tin
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              744
_journal_page_last               748
_journal_paper_doi               10.1107/S0108270199002954
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Sn (C6 H5)3 (C7 H12 N O2 S2)]'
_chemical_formula_moiety         'C25 H27 N O2 S2 Sn'
_chemical_formula_sum            'C25 H27 N O2 S2 Sn'
_chemical_formula_weight         556.29
_chemical_name_systematic
;
catena-poly[triphenyltin-μ-(N,N-diethylthiocarbamoylthioacetato)-O:O']
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.900(2)
_cell_length_b                   18.135(2)
_cell_length_c                   21.822(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      12.0
_cell_volume                     5062.3(13)
_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 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω
_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  0.029
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9167
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         1.198
_refine_diff_density_min         -0.598
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    'constr, with U(H) = 1.5U~eq~(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8911
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.100
_refine_ls_R_factor_gt           0.058
_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)+(0.0818P)²+7.1495P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.166
_reflns_number_gt                5739
_reflns_number_total             8911
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk1233.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0818P)^2^+7.1495P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0818P)^2^+7.1495P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5062.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008510
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_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 .33367(4) .49979(3) .26794(2) .0584(2) Uani d . 1 . . Sn
S1a .2237(2) .3681(2) .45400(10) .0939(8) Uani d D 1 . . S
S2a .1259(3) .2790(2) .3482(2) .1450(10) Uani d D 1 . . S
N1a .0221(7) .3542(5) .4217(4) .121(3) Uani d D 1 . . N
O1a .3059(4) .4281(3) .3447(2) .0670(10) Uani d . 1 . . O
O2a .4346(4) .3488(3) .3400(2) .0650(10) Uani d . 1 . . O
C1a .3245(5) .4144(3) .2007(2) .072(2) Uani d G 1 . . C
C2a .3767(4) .4211(3) .1491(3) .084(3) Uani d G 1 . . C
C3a .3708(5) .3648(4) .1056(2) .107(4) Uani d G 1 . . C
C4a .3127(6) .3018(3) .1137(3) .117(4) Uani d G 1 . . C
C5a .2606(5) .2951(3) .1653(4) .109(4) Uani d G 1 . . C
C6a .2665(5) .3514(4) .2088(3) .084(3) Uani d G 1 . . C
C7a .4771(4) .5391(3) .3141(2) .059(2) Uani d G 1 . . C
C8a .4816(5) .5628(3) .3750(2) .084(3) Uani d G 1 . . C
C9a .5749(6) .5896(3) .4060(2) .115(4) Uani d G 1 . . C
C10a .6636(5) .5929(3) .3760(4) .116(4) Uani d G 1 . . C
C11a .6590(4) .5693(4) .3152(4) .104(3) Uani d G 1 . . C
C12a .5658(4) .5424(3) .2842(2) .077(2) Uani d G 1 . . C
C13a .1926(4) .5560(3) .2823(3) .066(2) Uani d G 1 . . C
C14a .1885(5) .6326(3) .2814(3) .090(3) Uani d G 1 . . C
C15a .0946(6) .6686(3) .2859(4) .122(4) Uani d G 1 . . C
C16a .0048(5) .6279(5) .2912(4) .138(5) Uani d G 1 . . C
C17a .0090(4) .5513(5) .2920(4) .159(6) Uani d G 1 . . C
C18a .1028(5) .5154(3) .2876(4) .107(3) Uani d G 1 . . C
C19a .3599(6) .3726(4) .3639(3) .054(2) Uani d . 1 . . C
C20a .3286(6) .3348(5) .4199(3) .071(2) Uani d . 1 . . C
C21a .1190(10) .3338(5) .4066(4) .112(4) Uani d D 1 . . C
C22a .025(2) .4119(7) .4682(6) .35(2) Uani d D 1 . . C
C23a .0190(10) .3753(9) .5312(7) .270(10) Uani d D 1 . . C
C24a -.0720(10) .3225(8) .3903(7) .208(9) Uani d D 1 . . C
C25a -.1080(10) .3700(10) .3336(9) .280(10) Uani d D 1 . . C
Sn1b .56314(4) .25697(3) .35420(2) .0554(2) Uani d . 1 . . Sn
S1b .9032(2) .11310(10) .41830(10) .0813(6) Uani d D 1 . . S
S2b .7688(3) .0778(2) .5149(2) .1250(10) Uani d D 1 . . S
O1b .6950(4) .1790(3) .3713(2) .0660(10) Uani d . 1 . . O
O2b .6426(4) .0890(3) .3056(2) .0670(10) Uani d . 1 . . O
N1b .9597(7) .1330(5) .5351(4) .114(3) Uani d D 1 . . N
C1b .6354(4) .3157(2) .4331(2) .058(2) Uani d G 1 . . C
C2b .6872(4) .2768(2) .4828(2) .069(2) Uani d G 1 . . C
C3b .7365(4) .3145(3) .5339(2) .080(2) Uani d G 1 . . C
C4b .7341(4) .3911(3) .5353(2) .081(3) Uani d G 1 . . C
C5b .6823(5) .4300(2) .4856(3) .083(3) Uani d G 1 . . C
C6b .6329(4) .3924(2) .4345(2) .072(2) Uani d G 1 . . C
C7b .4514(4) .1747(3) .3663(3) .064(2) Uani d G 1 . . C
C8b .3561(5) .1727(3) .3284(3) .081(2) Uani d G 1 . . C
C9b .2830(4) .1186(4) .3371(3) .108(3) Uani d G 1 . . C
C10b .3053(5) .0665(3) .3837(4) .120(4) Uani d G 1 . . C
C11b .4005(6) .0685(3) .4216(3) .114(4) Uani d G 1 . . C
C12b .4736(4) .1226(4) .4129(3) .091(3) Uani d G 1 . . C
C13b .5926(4) .2886(3) .2648(2) .061(2) Uani d G 1 . . C
C14b .6395(5) .3561(3) .2562(3) .092(3) Uani d G 1 . . C
C15b .6625(5) .3761(3) .1980(3) .109(3) Uani d G 1 . . C
C16b .6386(5) .3285(4) .1483(2) .099(3) Uani d G 1 . . C
C17b .5917(5) .2609(3) .1568(2) .090(3) Uani d G 1 . . C
C18b .5687(5) .2409(2) .2150(2) .076(2) Uani d G 1 . . C
C19b .7049(6) .1158(4) .3491(3) .059(2) Uani d . 1 . . C
C20b .7928(7) .0688(5) .3775(4) .086(3) Uani d . 1 . . C
C21b .8782(6) .1098(3) .4956(4) .078(2) Uani d D 1 . . C
C22b 1.0530(9) .1686(7) .5153(6) .163(6) Uani d D 1 . . C
C23b 1.1280(10) .1080(10) .5023(8) .250(10) Uani d D 1 . . C
C24b .9470(10) .1471(8) .6009(5) .185(7) Uani d D 1 . . C
C25b .976(2) .0790(10) .6384(7) .250(10) Uani d D 1 . . C
H2a .4155 .4633 .1437 .125 Uiso calc R 1 . . H
H3a .4057 .3693 .0711 .160 Uiso calc R 1 . . H
H4a .3088 .2641 .0846 .176 Uiso calc R 1 . . H
H5a .2218 .2529 .1707 .164 Uiso calc R 1 . . H
H6a .2316 .3469 .2434 .127 Uiso calc R 1 . . H
H8a .4223 .5606 .3950 .126 Uiso calc R 1 . . H
H9a .5779 .6054 .4467 .172 Uiso calc R 1 . . H
H10a .7260 .6109 .3968 .174 Uiso calc R 1 . . H
H11a .7184 .5714 .2951 .157 Uiso calc R 1 . . H
H12a .5627 .5266 .2434 .115 Uiso calc R 1 . . H
H14a .2486 .6598 .2779 .135 Uiso calc R 1 . . H
H15a .0918 .7198 .2853 .182 Uiso calc R 1 . . H
H16a -.0580 .6520 .2942 .208 Uiso calc R 1 . . H
H17a -.0511 .5242 .2956 .239 Uiso calc R 1 . . H
H18a .1056 .4641 .2881 .160 Uiso calc R 1 . . H
H20a .3892 .3347 .4513 .107 Uiso calc R 1 . . H
H20b .3137 .2837 .4088 .107 Uiso calc R 1 . . H
H22a -.0328 .4455 .4581 .529 Uiso calc R 1 . . H
H22b .0899 .4396 .4695 .529 Uiso calc R 1 . . H
H23a .0259 .4123 .5630 .399 Uiso calc R 1 . . H
H23b .0740 .3398 .5395 .399 Uiso calc R 1 . . H
H23c -.0475 .3511 .5304 .399 Uiso calc R 1 . . H
H24a -.1253 .3212 .4176 .312 Uiso calc R 1 . . H
H24b -.0583 .2724 .3778 .312 Uiso calc R 1 . . H
H25a -.1695 .3478 .3112 .416 Uiso calc R 1 . . H
H25b -.0537 .3718 .3075 .416 Uiso calc R 1 . . H
H25c -.1240 .4184 .3465 .416 Uiso calc R 1 . . H
H2b .6888 .2256 .4818 .103 Uiso calc R 1 . . H
H3b .7712 .2885 .5671 .119 Uiso calc R 1 . . H
H4b .7671 .4163 .5695 .121 Uiso calc R 1 . . H
H5b .6806 .4813 .4866 .125 Uiso calc R 1 . . H
H6b .5982 .4184 .4013 .107 Uiso calc R 1 . . H
H8b .3412 .2075 .2972 .121 Uiso calc R 1 . . H
H9b .2193 .1173 .3118 .162 Uiso calc R 1 . . H
H10b .2564 .0303 .3896 .180 Uiso calc R 1 . . H
H11b .4154 .0337 .4527 .170 Uiso calc R 1 . . H
H12b .5373 .1239 .4382 .137 Uiso calc R 1 . . H
H14b .6555 .3880 .2895 .138 Uiso calc R 1 . . H
H15b .6939 .4213 .1923 .163 Uiso calc R 1 . . H
H16b .6540 .3419 .1093 .149 Uiso calc R 1 . . H
H17b .5757 .2291 .1235 .135 Uiso calc R 1 . . H
H18b .5373 .1957 .2207 .114 Uiso calc R 1 . . H
H20c .8167 .0396 .3448 .130 Uiso calc R 1 . . H
H20d .7653 .0348 .4056 .130 Uiso calc R 1 . . H
H22c 1.0856 .2010 .5475 .244 Uiso calc R 1 . . H
H22d 1.0333 .1977 .4783 .244 Uiso calc R 1 . . H
H23d 1.1899 .1299 .4894 .370 Uiso calc R 1 . . H
H23e 1.0955 .0767 .4702 .370 Uiso calc R 1 . . H
H23f 1.1475 .0799 .5392 .370 Uiso calc R 1 . . H
H24c .8745 .1600 .6040 .278 Uiso calc R 1 . . H
H24d .9906 .1880 .6166 .278 Uiso calc R 1 . . H
H25d .9683 .0882 .6808 .367 Uiso calc R 1 . . H
H25e 1.0476 .0666 .6352 .367 Uiso calc R 1 . . H
H25f .9315 .0390 .6231 .367 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 . 122.8(2) yes
C1a Sn1a C13a . 118.3(2) yes
C1a Sn1a O1a . 95.4(2) yes
C1a Sn1a O2b 2_655 91.8(2) yes
C7a Sn1a C13a . 118.5(2) yes
C7a Sn1a O1a . 93.2(2) yes
C7a Sn1a O2b 2_655 84.8(2) yes
C13a Sn1a O1a . 86.9(2) yes
C13a Sn1a O2b 2_655 87.7(2) yes
O1a Sn1a O2b 2_655 172.4(2) yes
C19a O1a Sn1a . 126.2(5) yes
C19a O2a Sn1b . 140.6(5) yes
C21a S1a C20a . 102.4(6) no
C21a N1a C24a . 121.0(10) no
C21a N1a C22a . 115.0(10) no
C24a N1a C22a . 125.0(10) no
C2a C1a C6a . 120.0 nos
C2a C1a Sn1a . 120.4(4) nos
C6a C1a Sn1a . 119.6(4) no
C1a C2a C3a . 120.0 no
C2a C3a C4a . 120.0 no
C3a C4a C5a . 120.0 no
C6a C5a C4a . 120.0 no
C5a C6a C1a . 120.0 no
C8a C7a C12a . 120.0 no
C8a C7a Sn1a . 119.1(3) no
C12a C7a Sn1a . 120.9(3) 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 . 120.3(3) no
C18a C13a Sn1a . 119.5(3) no
C13a C14a C15a . 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
O1a C19a O2a . 124.5(7) no
O1a C19a C20a . 116.1(7) no
O2a C19a C20a . 119.5(7) no
C19a C20a S1a . 119.8(6) no
N1a C21a S2a . 119.8(8) no
N1a C21a S1a . 115.2(9) no
S2a C21a S1a . 124.9(9) no
N1a C22a C23a . 108.0(10) no
N1a C24a C25a . 109.0(10) no
C1b Sn1b C7b . 119.0(2) yes
C1b Sn1b C13b . 119.9(2) yes
C1b Sn1b O1b . 86.4(2) yes
C1b Sn1b O2a . 88.8(2) yes
C7b Sn1b C13b . 120.8(2) yes
C7b Sn1b O1b . 92.9(2) yes
C7b Sn1b O2a . 92.1(2) yes
C13b Sn1b O1b . 95.9(2) yes
C13b Sn1b O2a . 83.9(2) yes
O1b Sn1b O2a . 174.4(2) yes
C19b O1b Sn1b . 129.3(5) yes
C19b O2b Sn1a 2_645 131.3(5) yes
C21b S1b C20b . 103.4(4) no
C21b N1b C22b . 123.3(8) no
C21b N1b C24b . 120.0(10) no
C22b N1b C24b . 113.9(9) no
C2b C1b C6b . 120.0 no
C2b C1b Sn1b . 119.4(3) no
C6b C1b Sn1b . 120.6(3) no
C1b C2b C3b . 120.0 no
C4b C3b C2b . 120.0 no
C5b C4b C3b . 120.0 no
C6b C5b C4b . 120.0 no
C5b C6b C1b . 120.0 no
C8b C7b C12b . 120.0 no
C8b C7b Sn1b . 120.6(3) no
C12b C7b Sn1b . 119.4(3) no
C7b C8b C9b . 120.0 no
C8b C9b C10b . 120.0 no
C11b C10b C9b . 120.0 no
C12b C11b C10b . 120.0 no
C11b C12b C7b . 120.0 no
C14b C13b C18b . 120.0 no
C14b C13b Sn1b . 119.7(3) no
C18b C13b Sn1b . 120.3(3) no
C15b C14b C13b . 120.0 no
C14b C15b C16b . 120.0 no
C17b C16b C15b . 120.0 no
C16b C17b C18b . 120.0 no
C17b C18b C13b . 120.0 no
O1b C19b O2b . 123.7(7) no
O1b C19b C20b . 118.2(7) no
O2b C19b C20b . 118.1(7) no
C19b C20b S1b . 118.0(6) no
N1b C21b S2b . 125.4(7) no
N1b C21b S1b . 112.4(7) no
S2b C21b S1b . 122.1(5) no
N1b C22b C23b . 108.0(10) no
N1b C24b C25b . 109.0(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 . 2.125(4) yes
Sn1a C7a . 2.113(4) yes
Sn1a C13a . 2.144(4) yes
Sn1a O1a . 2.186(5) yes
Sn1a O2b 2_655 2.326(5) yes
S1a C21a . 1.710(10) no
S1a C20a . 1.736(8) no
S2a C21a . 1.630(10) no
N1a C21a . 1.380(10) no
N1a C24a . 1.430(8) no
N1a C22a . 1.453(9) no
O1a C19a . 1.264(8) no
O2a C19a . 1.231(8) 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 . 1.500(10) no
C22a C23a . 1.540(9) no
C24a C25a . 1.525(9) no
Sn1b C1b . 2.134(3) yes
Sn1b C7b . 2.115(4) yes
Sn1b C13b . 2.115(4) yes
Sn1b O1b . 2.206(5) yes
Sn1b O2a . 2.343(5) yes
S1b C21b . 1.758(9) no
S1b C20b . 1.772(9) no
S2b C21b . 1.631(9) no
O1b C19b . 1.258(8) no
O2b C19b . 1.260(8) no
N1b C21b . 1.340(10) no
N1b C22b . 1.480(8) no
N1b C24b . 1.488(8) 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 . 1.490(10) no
C22b C23b . 1.514(9) no
C24b C25b . 1.501(9) no
