#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/16/2011675.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_2011675
loop_
_publ_author_name
'Markus Schürmann'
'Friedo Huber'
'Renato Barbieri'
_publ_section_title
;
 (2-Chlorobenzyl)tris(2-pyridinethiolato)tin(IV)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              40
_journal_page_last               41
_journal_paper_doi               10.1107/S0108270100015146
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Sn (C5 H4 N S)3 (C7 H6 Cl)]'
_chemical_formula_moiety         'C22 H18 Cl N3 S3 Sn'
_chemical_formula_sum            'C22 H18 Cl N3 S3 Sn'
_chemical_formula_weight         574.71
_chemical_melting_point          446
_chemical_name_systematic
;
(2-Chlorobenzyl)tris(pyridine-2-thiolato)-κ²N,S;κ²N,S;\kS-tin(IV)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                80.26(2)
_cell_angle_beta                 77.18(2)
_cell_angle_gamma                74.82(2)
_cell_formula_units_Z            2
_cell_length_a                   7.725(3)
_cell_length_b                   10.321(3)
_cell_length_c                   15.548(5)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    170.0(10)
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      7.8
_cell_volume                     1158.4(7)
_computing_cell_refinement       'P3 Software'
_computing_data_collection       'P3 Software (Siemens, 1989)'
_computing_data_reduction        'XDISK in P3 Software'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170.0(10)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Siemens R3m/V'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .030
_diffrn_reflns_av_sigmaI/netI    .060
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5674
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_count 300
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_T_max  .928
_exptl_absorpt_correction_T_min  .501
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(XEMP in P3 Software; Siemens, 1989)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .05
_refine_diff_density_max         .54
_refine_diff_density_min         -.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .936
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .936
_refine_ls_R_factor_all          .046
_refine_ls_R_factor_gt           .033
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0356P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .073
_reflns_number_gt                3216
_reflns_number_total             4098
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            av1054.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not determined' was changed to
'?' - the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2011675
_cod_database_fobs_code          2011675
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Sn1 .20040(4) .11525(3) .231570(19) .02082(9) Uani d . 1 . . Sn
Cl1 .17558(17) .26125(13) .47301(7) .0387(3) Uani d . 1 . . Cl
C1 .3996(6) .1684(4) .2932(3) .0258(10) Uani d . 1 . . C
H1A .4024 .1149 .3523 .031(9) Uiso calc R 1 . . H
H1B .5225 .1430 .2562 .031(9) Uiso calc R 1 . . H
C2 .3580(6) .3141(4) .3039(3) .0240(9) Uani d . 1 . . C
C3 .2588(6) .3678(4) .3819(3) .0289(10) Uani d . 1 . . C
C4 .2262(7) .5051(5) .3901(4) .0424(13) Uani d . 1 . . C
H4 .1597 .5388 .4440 .039(3) Uiso calc R 1 . . H
C5 .2904(7) .5914(5) .3203(4) .0503(15) Uani d . 1 . . C
H5 .2664 .6851 .3255 .039(3) Uiso calc R 1 . . H
C6 .3902(8) .5418(5) .2421(4) .0515(15) Uani d . 1 . . C
H6 .4356 .6012 .1938 .039(3) Uiso calc R 1 . . H
C7 .4231(7) .4055(5) .2348(3) .0367(11) Uani d . 1 . . C
H7 .4925 .3726 .1811 .039(3) Uiso calc R 1 . . H
S1 .16289(17) .33423(11) .11680(7) .0307(3) Uani d . 1 . . S
C11 -.0037(6) .2652(4) .0948(3) .0259(10) Uani d . 1 . . C
N11 -.0147(5) .1449(3) .1441(2) .0229(8) Uani d . 1 . . N
C13 -.1301(6) .0749(4) .1318(3) .0295(10) Uani d . 1 . . C
H13 -.1345 -.0096 .1667 .039(3) Uiso calc R 1 . . H
C14 -.2408(6) .1224(4) .0707(3) .0309(10) Uani d . 1 . . C
H14 -.3203 .0713 .0621 .039(3) Uiso calc R 1 . . H
C15 -.2347(7) .2478(5) .0209(3) .0389(12) Uani d . 1 . . C
H15 -.3125 .2832 -.0212 .039(3) Uiso calc R 1 . . H
C16 -.1165(7) .3207(5) .0324(3) .0335(11) Uani d . 1 . . C
H16 -.1121 .4061 -.0011 .039(3) Uiso calc R 1 . . H
S2 .03111(17) -.02880(10) .35238(7) .0294(3) Uani d . 1 . . S
C21 -.1058(6) .1292(4) .3775(3) .0234(9) Uani d . 1 . . C
N21 -.0560(5) .2330(3) .3204(2) .0234(8) Uani d . 1 . . N
C23 -.1466(6) .3612(4) .3308(3) .0290(10) Uani d . 1 . . C
H23 -.1099 .4327 .2897 .039(3) Uiso calc R 1 . . H
C24 -.2912(6) .3911(5) .3996(3) .0355(11) Uani d . 1 . . C
H24 -.3551 .4821 .4061 .039(3) Uiso calc R 1 . . H
C25 -.3417(7) .2853(5) .4593(3) .0386(12) Uani d . 1 . . C
H25 -.4403 .3046 .5077 .039(3) Uiso calc R 1 . . H
C26 -.2521(6) .1533(5) .4499(3) .0319(10) Uani d . 1 . . C
H26 -.2873 .0810 .4906 .039(3) Uiso calc R 1 . . H
S3 .36519(16) -.05588(11) .12786(7) .0299(3) Uani d . 1 . . S
C31 .5427(6) -.1452(4) .1845(3) .0251(10) Uani d . 1 . . C
N31 .5215(5) -.1275(3) .2704(2) .0282(8) Uani d . 1 . . N
C33 .6581(7) -.1918(4) .3138(3) .0353(11) Uani d . 1 . . C
H33 .6466 -.1774 .3737 .039(3) Uiso calc R 1 . . H
C34 .8151(7) -.2783(5) .2749(4) .0399(12) Uani d . 1 . . C
H34 .9075 -.3242 .3080 .039(3) Uiso calc R 1 . . H
C35 .8341(7) -.2961(4) .1877(3) .0391(12) Uani d . 1 . . C
H35 .9410 -.3543 .1597 .039(3) Uiso calc R 1 . . H
C36 .6989(6) -.2299(4) .1407(3) .0336(11) Uani d . 1 . . C
H36 .7108 -.2413 .0801 .039(3) 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 .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -.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_publ_flag
C1 Sn1 N11 157.88(13) y
C1 Sn1 N21 95.32(14) ?
N11 Sn1 N21 79.50(12) ?
C1 Sn1 S3 109.11(12) ?
N11 Sn1 S3 80.55(9) ?
N21 Sn1 S3 154.28(9) y
C1 Sn1 S2 105.75(12) ?
N11 Sn1 S2 91.50(9) ?
N21 Sn1 S2 64.42(9) ?
S3 Sn1 S2 100.16(5) ?
C1 Sn1 S1 95.13(12) ?
N11 Sn1 S1 63.20(8) ?
N21 Sn1 S1 85.79(9) ?
S3 Sn1 S1 99.49(5) ?
S2 Sn1 S1 144.61(4) y
C1 Sn1 N31 66.36(13) ?
N11 Sn1 N31 131.87(10) ?
N21 Sn1 N31 133.72(10) ?
S3 Sn1 N31 55.35(7) ?
S2 Sn1 N31 79.66(8) ?
S1 Sn1 N31 135.52(7) ?
C1 Sn1 Cl1 45.37(12) ?
N11 Sn1 Cl1 131.76(9) ?
N21 Sn1 Cl1 52.54(9) ?
S3 Sn1 Cl1 146.40(4) ?
S2 Sn1 Cl1 73.82(4) ?
S1 Sn1 Cl1 103.82(4) ?
N31 Sn1 Cl1 91.20(7) ?
C3 Cl1 Sn1 68.99(14) ?
C2 C1 Sn1 113.3(3) ?
C3 C2 C7 116.3(4) ?
C3 C2 C1 123.4(4) ?
C7 C2 C1 120.3(4) ?
C4 C3 C2 121.7(4) ?
C4 C3 Cl1 118.4(4) ?
C2 C3 Cl1 119.9(3) ?
C5 C4 C3 120.0(5) ?
C4 C5 C6 120.0(5) ?
C7 C6 C5 119.6(5) ?
C6 C7 C2 122.4(5) ?
C11 S1 Sn1 80.98(14) ?
N11 C11 C16 120.5(4) ?
N11 C11 S1 113.2(3) ?
C16 C11 S1 126.3(3) ?
C13 N11 C11 120.7(4) ?
C13 N11 Sn1 136.8(3) ?
C11 N11 Sn1 102.6(3) ?
N11 C13 C14 121.6(4) ?
C13 C14 C15 118.5(4) ?
C16 C15 C14 120.6(4) ?
C15 C16 C11 118.1(4) ?
C21 S2 Sn1 82.38(14) ?
N21 C21 C26 120.7(4) ?
N21 C21 S2 113.2(3) ?
C26 C21 S2 126.1(3) ?
C23 N21 C21 120.6(4) ?
C23 N21 Sn1 139.3(3) ?
C21 N21 Sn1 99.9(2) ?
N21 C23 C24 121.4(4) ?
C23 C24 C25 118.4(4) ?
C26 C25 C24 121.3(4) ?
C25 C26 C21 117.5(4) ?
C31 S3 Sn1 99.95(14) ?
N31 C31 C36 122.3(4) ?
N31 C31 S3 117.1(3) ?
C36 C31 S3 120.6(3) ?
C33 N31 C31 117.8(4) ?
C33 N31 Sn1 152.9(3) ?
C31 N31 Sn1 85.4(2) ?
N31 C33 C34 122.9(5) ?
C35 C34 C33 118.6(5) ?
C34 C35 C36 120.2(4) ?
C35 C36 C31 118.3(4) ?
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
Sn1 C1 . 2.205(4) y
Sn1 N11 . 2.303(4) y
Sn1 N21 . 2.324(3) y
Sn1 N31 . 3.113(4) y
Sn1 S1 . 2.6264(13) y
Sn1 S2 . 2.5362(13) y
Sn1 S3 . 2.4931(13) y
Sn1 Cl1 . 4.2240(17) y
Cl1 C3 . 1.752(5) ?
C1 C2 . 1.483(5) ?
C2 C3 . 1.400(6) ?
C2 C7 . 1.401(6) ?
C3 C4 . 1.395(6) ?
C4 C5 . 1.373(8) ?
C5 C6 . 1.386(8) ?
C6 C7 . 1.382(7) ?
S1 C11 . 1.744(4) ?
C11 N11 . 1.357(5) ?
C11 C16 . 1.397(6) ?
N11 C13 . 1.345(5) ?
C13 C14 . 1.364(6) ?
C14 C15 . 1.397(6) ?
C15 C16 . 1.382(6) ?
S2 C21 . 1.749(4) ?
C21 N21 . 1.351(5) ?
C21 C26 . 1.410(6) ?
N21 C23 . 1.342(5) ?
C23 C24 . 1.374(6) ?
C24 C25 . 1.388(7) ?
C25 C26 . 1.373(6) ?
S3 C31 . 1.762(5) ?
C31 N31 . 1.347(5) ?
C31 C36 . 1.403(6) ?
N31 C33 . 1.343(6) ?
C33 C34 . 1.387(7) ?
C34 C35 . 1.368(7) ?
C35 C36 . 1.374(7) ?
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
C1 Sn1 Cl1 C3 55.8(2)
N11 Sn1 Cl1 C3 -93.93(19)
N21 Sn1 Cl1 C3 -101.19(19)
S3 Sn1 Cl1 C3 104.95(17)
S2 Sn1 Cl1 C3 -171.07(16)
S1 Sn1 Cl1 C3 -27.67(16)
N31 Sn1 Cl1 C3 110.06(17)
N11 Sn1 C1 C2 28.2(6)
N21 Sn1 C1 C2 -46.9(3)
S3 Sn1 C1 C2 141.2(3)
S2 Sn1 C1 C2 -111.8(3)
S1 Sn1 C1 C2 39.3(3)
N31 Sn1 C1 C2 177.3(3)
Cl1 Sn1 C1 C2 -65.1(3)
Sn1 C1 C2 C3 94.4(4)
Sn1 C1 C2 C7 -87.5(4)
C7 C2 C3 C4 .2(6)
C1 C2 C3 C4 178.4(4)
C7 C2 C3 Cl1 -178.6(3)
C1 C2 C3 Cl1 -.5(6)
Sn1 Cl1 C3 C4 150.6(4)
Sn1 Cl1 C3 C2 -30.5(3)
C2 C3 C4 C5 .7(7)
Cl1 C3 C4 C5 179.6(4)
C3 C4 C5 C6 -1.1(8)
C4 C5 C6 C7 .5(8)
C5 C6 C7 C2 .5(8)
C3 C2 C7 C6 -.8(7)
C1 C2 C7 C6 -179.1(4)
C1 Sn1 S1 C11 -174.37(18)
N11 Sn1 S1 C11 .96(17)
N21 Sn1 S1 C11 -79.39(17)
S3 Sn1 S1 C11 75.24(15)
S2 Sn1 S1 C11 -47.73(16)
N31 Sn1 S1 C11 124.52(17)
Cl1 Sn1 S1 C11 -129.14(14)
Sn1 S1 C11 N11 -1.6(3)
Sn1 S1 C11 C16 179.8(4)
C16 C11 N11 C13 2.1(6)
S1 C11 N11 C13 -176.6(3)
C16 C11 N11 Sn1 -179.4(3)
S1 C11 N11 Sn1 1.8(3)
C1 Sn1 N11 C13 -170.8(4)
N21 Sn1 N11 C13 -92.6(4)
S3 Sn1 N11 C13 71.0(4)
S2 Sn1 N11 C13 -29.0(4)
S1 Sn1 N11 C13 176.8(4)
N31 Sn1 N11 C13 48.4(4)
Cl1 Sn1 N11 C13 -98.5(4)
C1 Sn1 N11 C11 11.2(5)
N21 Sn1 N11 C11 89.3(3)
S3 Sn1 N11 C11 -107.0(3)
S2 Sn1 N11 C11 153.0(2)
S1 Sn1 N11 C11 -1.3(2)
N31 Sn1 N11 C11 -129.6(2)
Cl1 Sn1 N11 C11 83.5(3)
C11 N11 C13 C14 -.7(6)
Sn1 N11 C13 C14 -178.5(3)
N11 C13 C14 C15 -1.0(7)
C13 C14 C15 C16 1.2(7)
C14 C15 C16 C11 .2(7)
N11 C11 C16 C15 -1.9(7)
S1 C11 C16 C15 176.7(4)
C1 Sn1 S2 C21 86.64(18)
N11 Sn1 S2 C21 -79.35(16)
N21 Sn1 S2 C21 -1.75(16)
S3 Sn1 S2 C21 -160.02(14)
S1 Sn1 S2 C21 -37.23(16)
N31 Sn1 S2 C21 148.28(15)
Cl1 Sn1 S2 C21 53.97(14)
Sn1 S2 C21 N21 3.0(3)
Sn1 S2 C21 C26 -175.5(4)
C26 C21 N21 C23 -1.0(6)
S2 C21 N21 C23 -179.5(3)
C26 C21 N21 Sn1 175.3(3)
S2 C21 N21 Sn1 -3.2(3)
C1 Sn1 N21 C23 72.5(4)
N11 Sn1 N21 C23 -85.8(4)
S3 Sn1 N21 C23 -125.5(4)
S2 Sn1 N21 C23 177.4(5)
S1 Sn1 N21 C23 -22.3(4)
N31 Sn1 N21 C23 134.6(4)
Cl1 Sn1 N21 C23 88.7(4)
C1 Sn1 N21 C21 -102.6(3)
N11 Sn1 N21 C21 99.1(3)
S3 Sn1 N21 C21 59.4(3)
S2 Sn1 N21 C21 2.3(2)
S1 Sn1 N21 C21 162.6(2)
N31 Sn1 N21 C21 -40.6(3)
Cl1 Sn1 N21 C21 -86.4(2)
C21 N21 C23 C24 .5(6)
Sn1 N21 C23 C24 -174.0(3)
N21 C23 C24 C25 .5(7)
C23 C24 C25 C26 -.9(7)
C24 C25 C26 C21 .4(7)
N21 C21 C26 C25 .6(6)
S2 C21 C26 C25 178.9(3)
C1 Sn1 S3 C31 33.41(18)
N11 Sn1 S3 C31 -167.15(16)
N21 Sn1 S3 C31 -127.6(2)
S2 Sn1 S3 C31 -77.32(14)
S1 Sn1 S3 C31 132.26(14)
N31 Sn1 S3 C31 -7.53(16)
Cl1 Sn1 S3 C31 -1.31(16)
Sn1 S3 C31 N31 16.3(3)
Sn1 S3 C31 C36 -163.3(3)
C36 C31 N31 C33 1.5(6)
S3 C31 N31 C33 -178.1(3)
C36 C31 N31 Sn1 166.8(4)
S3 C31 N31 Sn1 -12.8(3)
C1 Sn1 N31 C33 22.7(6)
N11 Sn1 N31 C33 -172.3(6)
N21 Sn1 N31 C33 -51.1(7)
S3 Sn1 N31 C33 160.2(7)
S2 Sn1 N31 C33 -89.7(6)
S1 Sn1 N31 C33 94.9(6)
Cl1 Sn1 N31 C33 -16.4(6)
C1 Sn1 N31 C31 -127.7(3)
N11 Sn1 N31 C31 37.2(3)
N21 Sn1 N31 C31 158.5(2)
S3 Sn1 N31 C31 9.8(2)
S2 Sn1 N31 C31 119.9(2)
S1 Sn1 N31 C31 -55.6(3)
Cl1 Sn1 N31 C31 -166.8(2)
C31 N31 C33 C34 -2.3(6)
Sn1 N31 C33 C34 -148.5(5)
N31 C33 C34 C35 1.8(7)
C33 C34 C35 C36 -.5(7)
C34 C35 C36 C31 -.2(7)
N31 C31 C36 C35 -.3(6)
S3 C31 C36 C35 179.3(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24724114
