#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/14/8101494.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_8101494
loop_
_publ_author_name
'Saviano, Michele'
'Iacovino, Rosa'
'Benedetti, Ettore'
'Cucinotta, Vincenzo'
'Grasso, Giulia'
'Sciotto, Domenico'
_publ_section_title
;
Crystal structure of 6,6'-ditosyl-α-α'-trehalose--methanol--water 
(1/2/2), C52H68O30S4 · 2CH3OH · 2H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              297
_journal_page_last               299
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C54 H80 O34 S4'
_chemical_formula_weight         1369.42
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.82(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.334(6)
_cell_length_b                   7.814(6)
_cell_length_c                   24.278(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3240.2(28)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.404
_refine_ls_R_factor_obs          0.0832
_refine_ls_wR_factor_obs         0.2030
_cod_depositor_comments
;
 Changing the value of the _chemical_formula_sum data item from 'C54 H80 O32 S4'
 to 'C54 H80 O34 S4'.

 Antanas Vaitkus,
 2017-07-12

 Changing the atom type of atom 'O10B' from 'C' to 'O'.

 Antanas Vaitkus,
 2017-07-12

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-12

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_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C54 H80 O32 S4'
_cod_database_code               8101494
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1MA C 0.9269(12) -0.9247(24) 0.8343(8) 0.153(9) Uani 1 d . . 0
H1M1 H 0.9607(12) -0.8773(24) 0.8661(8) 0.229 Uiso 1 calc R . 0
H1M2 H 0.9574(12) -0.9912(24) 0.8126(8) 0.229 Uiso 1 calc R . 0
H1M3 H 0.8884(12) -0.9966(24) 0.8467(8) 0.229 Uiso 1 calc R . 0
C1A C 0.8869(9) -0.7829(20) 0.7991(7) 0.094(4) Uani 1 d . . 0
C2A C 0.9038(10) -0.6148(22) 0.8134(6) 0.103(5) Uani 1 d . . 0
H2A H 0.9403(10) -0.5912(22) 0.8453(6) 0.124 Uiso 1 calc R . 0
C3A C 0.8678(8) -0.4783(18) 0.7816(6) 0.087(4) Uani 1 d . . 0
H3A H 0.8802(8) -0.3655(18) 0.7917(6) 0.104 Uiso 1 calc R . 0
C4A C 0.8119(8) -0.5171(15) 0.7335(6) 0.072(3) Uani 1 d . . 0
C5A C 0.7990(9) -0.6865(15) 0.7202(6) 0.085(4) Uani 1 d . . 0
H5A H 0.7633(9) -0.7133(15) 0.6882(6) 0.103 Uiso 1 calc R . 0
C6A C 0.8352(9) -0.8164(19) 0.7510(8) 0.106(5) Uani 1 d . . 0
H6A H 0.8251(9) -0.9289(19) 0.7395(8) 0.127 Uiso 1 calc R . 0
S1A S 0.7664(2) -0.3572(4) 0.69230(13) 0.0788(9) Uani 1 d . . 0
O7A O 0.6958(6) -0.4275(13) 0.6604(4) 0.097(3) Uani 1 d . . 0
O8A O 0.8217(6) -0.2666(14) 0.6647(4) 0.112(4) Uani 1 d . . 0
O61A O 0.7440(5) -0.2182(9) 0.7346(3) 0.072(2) Uani 1 d . . 0
C61A C 0.6848(7) -0.2597(14) 0.7665(5) 0.068(3) Uani 1 d . . 0
H61A H 0.7085(7) -0.2962(14) 0.8037(5) 0.081 Uiso 1 calc R . 0
H61B H 0.6525(7) -0.3524(14) 0.7487(5) 0.081 Uiso 1 calc R . 0
C51A C 0.6349(7) -0.1015(12) 0.7700(4) 0.063(3) Uani 1 d . . 0
H51A H 0.5939(7) -0.1281(12) 0.7919(4) 0.076 Uiso 1 calc R . 0
O51A O 0.6854(5) 0.0290(9) 0.7983(3) 0.066(2) Uani 1 d . . 0
C41A C 0.5964(7) -0.0321(13) 0.7117(4) 0.057(3) Uani 1 d . . 0
H41A H 0.6380(7) -0.0020(13) 0.6907(4) 0.068 Uiso 1 calc R . 0
O41A O 0.5486(4) -0.1586(9) 0.6815(3) 0.067(2) Uani 1 d . . 0
H41B H 0.5749(4) -0.2439(9) 0.6781(3) 0.101 Uiso 1 calc R . 0
C31A C 0.5507(7) 0.1245(13) 0.7188(4) 0.065(3) Uani 1 d . . 0
H31A H 0.5086(7) 0.0925(13) 0.7391(4) 0.078 Uiso 1 calc R . 0
O31A O 0.5153(5) 0.1998(10) 0.6663(3) 0.078(2) Uani 1 d . . 0
H31B H 0.5264(5) 0.1425(10) 0.6404(3) 0.117 Uiso 1 calc R . 0
C21A C 0.6020(7) 0.2563(12) 0.7538(4) 0.057(3) Uani 1 d . . 0
H21A H 0.6414(7) 0.2897(12) 0.7313(4) 0.069 Uiso 1 calc R . 0
O21A O 0.5618(5) 0.4096(9) 0.7627(3) 0.076(2) Uani 1 d . . 0
H21B H 0.5379(5) 0.4448(9) 0.7327(3) 0.114 Uiso 1 calc R . 0
C11A C 0.6467(7) 0.1852(14) 0.8064(4) 0.061(3) Uani 1 d . . 0
H11A H 0.6859(7) 0.2695(14) 0.8227(4) 0.073 Uiso 1 calc R . 0
O4A O 0.5927(5) 0.1626(10) 0.8427(3) 0.069(2) Uani 1 d . . 0
C12A C 0.6247(9) 0.1485(17) 0.9002(5) 0.084(4) Uani 1 d . . 0
H12A H 0.6631(9) 0.0551(17) 0.9049(5) 0.101 Uiso 1 calc R . 0
C22A C 0.5617(11) 0.1058(17) 0.9315(6) 0.098(5) Uani 1 d . . 0
H22A H 0.5856(11) 0.0969(17) 0.9710(6) 0.118 Uiso 1 calc R . 0
O22A O 0.5274(7) -0.0534(13) 0.9156(5) 0.117(4) Uani 1 d . . 0
H22B H 0.4927(7) -0.0731(13) 0.9339(5) 0.175 Uiso 1 calc R . 0
C32A C 0.5009(10) 0.2515(16) 0.9268(6) 0.091(4) Uani 1 d . . 0
H32A H 0.4746(10) 0.2629(16) 0.8879(6) 0.110 Uiso 1 calc R . 0
O32A O 0.4456(6) 0.2205(14) 0.9612(4) 0.110(3) Uani 1 d . . 0
H32B H 0.4215(6) 0.1325(14) 0.9511(4) 0.164 Uiso 1 calc R . 0
C42A C 0.5456(10) 0.4150(19) 0.9453(6) 0.094(5) Uani 1 d . . 0
H42A H 0.5662(10) 0.4074(19) 0.9854(6) 0.113 Uiso 1 calc R . 0
O42A O 0.4920(6) 0.5544(13) 0.9358(5) 0.116(4) Uani 1 d . . 0
H42B H 0.5078(6) 0.6248(13) 0.9153(5) 0.174 Uiso 1 calc R . 0
C52A C 0.6122(9) 0.4460(16) 0.9146(5) 0.078(4) Uani 1 d . . 0
H52A H 0.5931(9) 0.4716(16) 0.8751(5) 0.094 Uiso 1 calc R . 0
O52A O 0.6630(5) 0.3008(10) 0.9204(3) 0.075(2) Uani 1 d . . 0
C62A C 0.6597(8) 0.5902(17) 0.9425(5) 0.080(4) Uani 1 d . . 0
H62A H 0.6266(8) 0.6893(17) 0.9445(5) 0.096 Uiso 1 calc R . 0
H62B H 0.6830(8) 0.5579(17) 0.9802(5) 0.096 Uiso 1 calc R . 0
O62A O 0.7212(5) 0.6317(11) 0.9101(3) 0.077(2) Uani 1 d . . 0
S2A S 0.8021(3) 0.7034(5) 0.9411(2) 0.0947(11) Uani 1 d . . 0
O9A O 0.7884(7) 0.8398(13) 0.9787(4) 0.115(4) Uani 1 d . . 0
O10A O 0.8461(7) 0.7388(14) 0.8963(4) 0.120(4) Uani 1 d . . 0
C7A C 0.8446(8) 0.5313(17) 0.9792(6) 0.077(4) Uani 1 d . . 0
C8A C 0.8511(10) 0.3789(20) 0.9530(7) 0.103(5) Uani 1 d . . 0
H8A H 0.8337(10) 0.3673(20) 0.9148(7) 0.124 Uiso 1 calc R . 0
C9A C 0.8846(10) 0.2401(26) 0.9851(9) 0.120(6) Uani 1 d . . 0
H9A H 0.8914(10) 0.1371(26) 0.9673(9) 0.144 Uiso 1 calc R . 0
C10A C 0.9072(12) 0.2522(27) 1.0408(10) 0.124(7) Uani 1 d . . 0
C91A C 0.8956(11) 0.3959(28) 1.0664(7) 0.116(6) Uani 1 d . . 0
H91A H 0.9091(11) 0.4003(28) 1.1052(7) 0.139 Uiso 1 calc R . 0
C13A C 0.8636(10) 0.5430(23) 1.0379(7) 0.106(5) Uani 1 d . . 0
H13A H 0.8553(10) 0.6430(23) 1.0569(7) 0.127 Uiso 1 calc R . 0
C2MA C 0.9401(12) 0.0877(30) 1.0737(10) 0.175(10) Uani 1 d . . 0
H2M1 H 0.9447(12) -0.0029(30) 1.0478(10) 0.263 Uiso 1 calc R . 0
H2M2 H 0.9050(12) 0.0532(30) 1.0983(10) 0.263 Uiso 1 calc R . 0
H2M3 H 0.9906(12) 0.1121(30) 1.0953(10) 0.263 Uiso 1 calc R . 0
C1MB C 0.0777(10) 1.2400(25) 0.5841(8) 0.141(8) Uani 1 d . . 0
H1M4 H 0.0698(10) 1.1959(25) 0.6196(8) 0.212 Uiso 1 calc R . 0
H1M5 H 0.0310(10) 1.2969(25) 0.5663(8) 0.212 Uiso 1 calc R . 0
H1M6 H 0.1205(10) 1.3197(25) 0.5896(8) 0.212 Uiso 1 calc R . 0
C1B C 0.0968(8) 1.0905(21) 0.5467(8) 0.096(5) Uani 1 d . . 0
C2B C 0.0983(11) 0.9231(24) 0.5667(7) 0.114(6) Uani 1 d . . 0
H2B H 0.0877(11) 0.9007(24) 0.6023(7) 0.136 Uiso 1 calc R . 0
C3B C 0.1158(11) 0.7918(22) 0.5334(7) 0.117(6) Uani 1 d . . 0
H3B H 0.1178(11) 0.6800(22) 0.5467(7) 0.141 Uiso 1 calc R . 0
C4B C 0.1302(7) 0.8243(16) 0.4807(6) 0.075(3) Uani 1 d . . 0
C5B C 0.1289(9) 0.9916(17) 0.4618(6) 0.090(4) Uani 1 d . . 0
H5B H 0.1408(9) 1.0156(17) 0.4267(6) 0.107 Uiso 1 calc R . 0
C6B C 0.1104(7) 1.1206(19) 0.4947(7) 0.088(4) Uani 1 d . . 0
H6B H 0.1070(7) 1.2320(19) 0.4810(7) 0.106 Uiso 1 calc R . 0
S1B S 0.1464(2) 0.6587(4) 0.4374(2) 0.0843(10) Uani 1 d . . 0
O7B O 0.1085(7) 0.5067(12) 0.4518(6) 0.129(4) Uani 1 d . . 0
O8B O 0.1347(6) 0.7134(16) 0.3812(4) 0.111(3) Uani 1 d . . 0
O63B O 0.2364(4) 0.6383(10) 0.4577(3) 0.074(2) Uani 1 d . . 0
C63B C 0.2774(7) 0.5016(15) 0.4336(5) 0.068(3) Uani 1 d . . 0
H63A H 0.3106(7) 0.5496(15) 0.4092(5) 0.081 Uiso 1 calc R . 0
H63B H 0.2399(7) 0.4254(15) 0.4117(5) 0.081 Uiso 1 calc R . 0
C53B C 0.3267(6) 0.4031(13) 0.4811(4) 0.055(2) Uani 1 d . . 0
H53B H 0.3580(6) 0.4835(13) 0.5067(4) 0.067 Uiso 1 calc R . 0
O53B O 0.2711(4) 0.3170(10) 0.5097(3) 0.063(2) Uani 1 d . . 0
C43B C 0.3800(7) 0.2718(12) 0.4610(4) 0.058(3) Uani 1 d . . 0
H43B H 0.3478(7) 0.1895(12) 0.4368(4) 0.069 Uiso 1 calc R . 0
O43B O 0.4317(5) 0.3522(10) 0.4300(3) 0.068(2) Uani 1 d . . 0
H43A H 0.4770(5) 0.3334(10) 0.4449(3) 0.101 Uiso 1 calc R . 0
C33B C 0.4235(7) 0.1788(13) 0.5105(4) 0.062(3) Uani 1 d . . 0
H33B H 0.4572(7) 0.2603(13) 0.5341(4) 0.074 Uiso 1 calc R . 0
O33B O 0.4703(5) 0.0435(10) 0.4959(3) 0.079(3) Uani 1 d . . 0
H33A H 0.4658(5) 0.0378(10) 0.4618(3) 0.118 Uiso 1 calc R . 0
C23B C 0.3649(7) 0.0996(12) 0.5450(4) 0.061(3) Uani 1 d . . 0
H23B H 0.3356(7) 0.0091(12) 0.5225(4) 0.073 Uiso 1 calc R . 0
O23B O 0.4049(5) 0.0251(9) 0.5951(3) 0.071(2) Uani 1 d . . 0
H23A H 0.4360(5) -0.0467(9) 0.5876(3) 0.106 Uiso 1 calc R . 0
C13B C 0.3074(6) 0.2320(11) 0.5579(4) 0.055(2) Uani 1 d . . 0
H13B H 0.2671(6) 0.1747(11) 0.5750(4) 0.066 Uiso 1 calc R . 0
O4B O 0.3493(4) 0.3494(8) 0.5978(3) 0.057(2) Uani 1 d . . 0
C14B C 0.2945(7) 0.4612(13) 0.6188(5) 0.067(3) Uani 1 d . . 0
H14B H 0.2547(7) 0.5000(13) 0.5877(5) 0.080 Uiso 1 calc R . 0
C24B C 0.3402(7) 0.6130(12) 0.6452(5) 0.065(3) Uani 1 d . . 0
H24B H 0.3023(7) 0.6999(12) 0.6523(5) 0.078 Uiso 1 calc R . 0
O24B O 0.3861(5) 0.6857(9) 0.6067(3) 0.071(2) Uani 1 d . . 0
H24A H 0.4108(5) 0.7682(9) 0.6213(3) 0.107 Uiso 1 calc R . 0
C34B C 0.3919(7) 0.5703(13) 0.7012(5) 0.063(3) Uani 1 d . . 0
H34B H 0.4363(7) 0.5019(13) 0.6936(5) 0.076 Uiso 1 calc R . 0
O34B O 0.4221(5) 0.7279(11) 0.7273(3) 0.089(3) Uani 1 d . . 0
H34A H 0.4448(5) 0.7815(11) 0.7058(3) 0.133 Uiso 1 calc R . 0
C44B C 0.3508(8) 0.4718(14) 0.7388(5) 0.070(3) Uani 1 d . . 0
H44B H 0.3103(8) 0.5436(14) 0.7507(5) 0.083 Uiso 1 calc R . 0
O44B O 0.4026(6) 0.4143(13) 0.7863(3) 0.093(3) Uani 1 d . . 0
H44A H 0.4472(6) 0.4464(13) 0.7845(3) 0.139 Uiso 1 calc R . 0
C54B C 0.3127(7) 0.3185(14) 0.7069(5) 0.065(3) Uani 1 d . . 0
H54B H 0.3536(7) 0.2523(14) 0.6932(5) 0.078 Uiso 1 calc R . 0
O54B O 0.2572(5) 0.3750(10) 0.6593(3) 0.067(2) Uani 1 d . . 0
C64B C 0.2670(8) 0.1982(17) 0.7381(5) 0.080(3) Uani 1 d . . 0
H64A H 0.2457(8) 0.1046(17) 0.7140(5) 0.095 Uiso 1 calc R . 0
H64B H 0.3010(8) 0.1508(17) 0.7704(5) 0.095 Uiso 1 calc R . 0
O64B O 0.2030(6) 0.2965(11) 0.7562(4) 0.091(3) Uani 1 d . . 0
S2B S 0.1580(3) 0.2074(5) 0.7996(2) 0.1032(13) Uani 1 d . . 0
O9B O 0.0999(8) 0.3268(16) 0.8080(5) 0.143(5) Uani 1 d . . 0
O10B O 0.2154(7) 0.1523(18) 0.8457(4) 0.074(3) Uani 1 d . . 0
C7B C 0.1117(8) 0.0292(16) 0.7648(6) 0.078(4) Uani 1 d . . 0
C8B C 0.0444(10) 0.0379(22) 0.7280(7) 0.098(5) Uani 1 d . . 0
H8B H 0.0192(10) 0.1427(22) 0.7210(7) 0.118 Uiso 1 calc R . 0
C9B C 0.0123(10) -0.1064(23) 0.7006(6) 0.103(5) Uani 1 d . . 0
H9B H -0.0354(10) -0.0987(23) 0.6764(6) 0.123 Uiso 1 calc R . 0
C10B C 0.0501(11) -0.2623(21) 0.7085(8) 0.104(5) Uani 1 d . . 0
C11B C 0.1194(9) -0.2701(21) 0.7429(8) 0.111(6) Uani 1 d . . 0
H11B H 0.1469(9) -0.3729(21) 0.7467(8) 0.133 Uiso 1 calc R . 0
C12B C 0.1515(9) -0.1263(20) 0.7733(7) 0.103(5) Uani 1 d . . 0
H12B H 0.1982(9) -0.1346(20) 0.7984(7) 0.123 Uiso 1 calc R . 0
C2MB C 0.0118(11) -0.4125(22) 0.6757(8) 0.138(7) Uani 1 d . . 0
H2M4 H -0.0372(11) -0.3771(22) 0.6541(8) 0.208 Uiso 1 calc R . 0
H2M5 H 0.0028(11) -0.5019(22) 0.7010(8) 0.208 Uiso 1 calc R . 0
H2M6 H 0.0454(11) -0.4542(22) 0.6511(8) 0.208 Uiso 1 calc R . 0
OW1 O 0.5296(5) 0.5005(10) 0.6152(3) 0.076(2) Uani 1 d . . 2
OW2 O 0.3390(15) 0.0002(51) 0.9114(11) 0.322(15) Uani 1 d . . 2
OM1 O 0.3964(11) -0.0903(30) 0.8190(8) 0.209(8) Uani 1 d D . 1
CM1 C 0.4529(24) -0.2230(43) 0.8456(21) 0.407(35) Uani 1 d D . 3
OM2 O 0.6656(21) 0.0526(59) 1.1205(8) 0.379(24) Uani 1 d . . 1
CM2 C 0.7134(20) 0.0404(77) 1.0716(17) 0.311(25) Uani 1 d . . 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
C1MA C1A 1.50(2) . ?
C1A C6A 1.37(2) . ?
C1A C2A 1.38(2) . ?
C2A C3A 1.40(2) . ?
C3A C4A 1.42(2) . ?
C4A C5A 1.37(2) . ?
C4A S1A 1.707(13) . ?
C5A C6A 1.35(2) . ?
S1A O7A 1.440(10) . ?
S1A O8A 1.445(9) . ?
S1A O61A 1.586(8) . ?
O61A C61A 1.425(12) . ?
C61A C51A 1.519(15) . ?
C51A O51A 1.439(12) . ?
C51A C41A 1.555(13) . ?
O51A C11A 1.423(13) . ?
C41A O41A 1.413(11) . ?
C41A C31A 1.484(15) . ?
C31A O31A 1.443(12) . ?
C31A C21A 1.521(14) . ?
C21A O21A 1.421(12) . ?
C21A C11A 1.485(14) . ?
C11A O4A 1.401(12) . ?
O4A C12A 1.416(12) . ?
C12A O52A 1.410(15) . ?
C12A C22A 1.47(2) . ?
C22A O22A 1.40(2) . ?
C22A C32A 1.54(2) . ?
C32A O32A 1.40(2) . ?
C32A C42A 1.52(2) . ?
C42A O42A 1.43(2) . ?
C42A C52A 1.50(2) . ?
C52A O52A 1.428(14) . ?
C52A C62A 1.49(2) . ?
C62A O62A 1.464(14) . ?
O62A S2A 1.577(8) . ?
S2A O9A 1.449(10) . ?
S2A O10A 1.457(10) . ?
S2A C7A 1.724(14) . ?
C7A C8A 1.36(2) . ?
C7A C13A 1.41(2) . ?
C8A C9A 1.40(2) . ?
C9A C10A 1.35(2) . ?
C10A C91A 1.32(3) . ?
C10A C2MA 1.57(2) . ?
C91A C13A 1.41(2) . ?
C1MB C1B 1.55(2) . ?
C1B C6B 1.34(2) . ?
C1B C2B 1.39(2) . ?
C2B C3B 1.37(2) . ?
C3B C4B 1.37(2) . ?
C4B C5B 1.38(2) . ?
C4B S1B 1.720(13) . ?
C5B C6B 1.36(2) . ?
S1B O8B 1.410(9) . ?
S1B O7B 1.430(10) . ?
S1B O63B 1.561(8) . ?
O63B C63B 1.460(12) . ?
C63B C53B 1.521(14) . ?
C53B O53B 1.447(11) . ?
C53B C43B 1.515(13) . ?
O53B C13B 1.399(11) . ?
C43B O43B 1.413(12) . ?
C43B C33B 1.493(14) . ?
C33B O33B 1.413(12) . ?
C33B C23B 1.551(15) . ?
C23B O23B 1.418(12) . ?
C23B C13B 1.506(14) . ?
C13B O4B 1.438(11) . ?
O4B C14B 1.446(12) . ?
C14B O54B 1.434(11) . ?
C14B C24B 1.507(15) . ?
C24B O24B 1.444(13) . ?
C24B C34B 1.533(15) . ?
C34B O34B 1.442(13) . ?
C34B C44B 1.47(2) . ?
C44B O44B 1.409(13) . ?
C44B C54B 1.516(15) . ?
C54B O54B 1.440(13) . ?
C54B C64B 1.51(2) . ?
C64B O64B 1.476(13) . ?
O64B S2B 1.576(9) . ?
S2B O9B 1.413(12) . ?
S2B O10B 1.430(12) . ?
S2B C7B 1.751(15) . ?
C7B C8B 1.34(2) . ?
C7B C12B 1.40(2) . ?
C8B C9B 1.38(2) . ?
C9B C10B 1.38(2) . ?
C10B C11B 1.34(2) . ?
C10B C2MB 1.51(2) . ?
C11B C12B 1.41(2) . ?
OM1 CM1 1.495(11) . ?
OM2 CM2 1.56(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653854
