#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/04/4020426.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_4020426
loop_
_publ_author_name
'Donald Craig'
'Fabienne Grellepois'
'Andrew J. P. White'
_publ_section_title
;
 Asymmetric Decarboxylative Claisen Rearrangement Reactions
 of Sulfoximine-Substituted Allylic Tosylacetic Esters
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6827
_journal_page_last               6832
_journal_paper_doi               10.1021/jo050747d
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C32 H47 N O3 S2'
_chemical_formula_weight         557.83
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                108.493(6)
_cell_angle_beta                 102.329(6)
_cell_angle_gamma                107.814(6)
_cell_formula_units_Z            2
_cell_length_a                   11.7597(9)
_cell_length_b                   12.5439(8)
_cell_length_c                   13.2635(9)
_cell_measurement_temperature    173(2)
_cell_volume                     1658.7(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.117
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4020426
loop_
_symmetry_equiv_pos_as_xyz
'x, y, 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_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
S1 S 0.40870(8) 0.29783(7) 0.34894(7) 0.04500(19) Uani 1 1 d . . .
O1 O 0.3561(3) 0.3625(3) 0.4230(3) 0.0536(6) Uani 1 1 d . . .
O2 O 0.4497(3) 0.3511(3) 0.2753(3) 0.0584(7) Uani 1 1 d . . .
N2 N 0.5328(3) 0.2860(3) 0.4193(3) 0.0450(6) Uani 1 1 d . . .
S3 S 0.52915(8) 0.24161(7) 0.51611(7) 0.04318(18) Uani 1 1 d . . .
O3 O 0.4372(3) 0.1208(3) 0.4881(3) 0.0589(7) Uani 1 1 d . . .
C4 C 0.2950(4) 0.1428(3) 0.2609(3) 0.0465(7) Uani 1 1 d . . .
C5 C 0.3273(5) 0.0730(5) 0.1748(4) 0.0662(12) Uani 1 1 d . B .
C6 C 0.2349(6) -0.0417(6) 0.0974(6) 0.089(2) Uani 1 1 d . . .
H6A H 0.2531 -0.0878 0.0355 0.107 Uiso 1 1 calc R . .
C7 C 0.1189(6) -0.0903(5) 0.1073(5) 0.0762(15) Uani 1 1 d . . .
C8 C 0.0912(5) -0.0227(5) 0.1954(4) 0.0641(12) Uani 1 1 d . . .
H8A H 0.0111 -0.0571 0.2031 0.077 Uiso 1 1 calc R . .
C9 C 0.1775(5) 0.0952(5) 0.2740(4) 0.0599(11) Uani 1 1 d . . .
C10 C 0.4547(6) 0.1123(6) 0.1558(5) 0.087(2) Uani 1 1 d D . .
H10A H 0.5116 0.1951 0.2177 0.105 Uiso 1 1 calc R A 1
C11 C 0.5155(9) 0.0249(9) 0.1666(10) 0.133(4) Uani 1 1 d DU B 1
H11A H 0.5232 0.0209 0.2402 0.199 Uiso 1 1 calc R B 1
H11B H 0.6002 0.0539 0.1607 0.199 Uiso 1 1 calc R B 1
H11C H 0.4626 -0.0571 0.1060 0.199 Uiso 1 1 calc R B 1
C12 C 0.4384(10) 0.1255(11) 0.0441(7) 0.131(4) Uani 1 1 d DU B 1
H12A H 0.5208 0.1492 0.0331 0.196 Uiso 1 1 calc R B 1
H12B H 0.4057 0.1888 0.0454 0.196 Uiso 1 1 calc R B 1
H12C H 0.3783 0.0470 -0.0181 0.196 Uiso 1 1 calc R B 1
C13 C 0.0214(7) -0.2180(6) 0.0178(7) 0.106(3) Uani 1 1 d D . .
H13A H 0.0570 -0.2424 -0.0436 0.128 Uiso 1 1 calc R . .
C14 C 0.0049(9) -0.3111(8) 0.0647(9) 0.125(3) Uani 1 1 d DU . .
H14A H -0.0593 -0.3904 0.0066 0.187 Uiso 1 1 calc R . .
H14B H -0.0229 -0.2865 0.1298 0.187 Uiso 1 1 calc R . .
H14C H 0.0860 -0.3183 0.0890 0.187 Uiso 1 1 calc R . .
C15 C -0.1017(7) -0.2118(8) -0.0351(7) 0.108(3) Uani 1 1 d DU . .
H15A H -0.1620 -0.2935 -0.0922 0.161 Uiso 1 1 calc R . .
H15B H -0.0859 -0.1542 -0.0711 0.161 Uiso 1 1 calc R . .
H15C H -0.1373 -0.1837 0.0235 0.161 Uiso 1 1 calc R . .
C16 C 0.1370(8) 0.1513(7) 0.3703(7) 0.110(3) Uani 1 1 d DU . .
H16A H 0.2138 0.2237 0.4294 0.132 Uiso 1 1 calc R . .
C17 C 0.0937(13) 0.0620(13) 0.4238(10) 0.160(6) Uani 1 1 d DU . .
H17A H 0.1676 0.0700 0.4813 0.239 Uiso 1 1 calc R . .
H17B H 0.0526 -0.0223 0.3652 0.239 Uiso 1 1 calc R . .
H17C H 0.0331 0.0808 0.4593 0.239 Uiso 1 1 calc R . .
C18 C 0.0405(16) 0.1984(16) 0.3340(15) 0.174(7) Uani 1 1 d D . .
H18A H 0.0749 0.2568 0.3024 0.261 Uiso 1 1 calc R . .
H18B H 0.0201 0.2399 0.3994 0.261 Uiso 1 1 calc R . .
H18C H -0.0368 0.1297 0.2763 0.261 Uiso 1 1 calc R . .
C19 C 0.6836(4) 0.2476(3) 0.5628(3) 0.0459(7) Uani 1 1 d . . .
C20 C 0.7887(4) 0.3551(4) 0.5911(4) 0.0581(9) Uani 1 1 d . . .
H20A H 0.7790 0.4250 0.5838 0.070 Uiso 1 1 calc R . .
C21 C 0.9080(5) 0.3550(6) 0.6306(6) 0.0743(14) Uani 1 1 d . . .
H21A H 0.9815 0.4269 0.6509 0.089 Uiso 1 1 calc R . .
C22 C 0.9229(5) 0.2533(6) 0.6412(5) 0.0729(13) Uani 1 1 d . . .
H22A H 1.0057 0.2557 0.6677 0.087 Uiso 1 1 calc R . .
C23 C 0.8168(6) 0.1484(5) 0.6129(5) 0.0699(13) Uani 1 1 d . . .
H23A H 0.8267 0.0789 0.6212 0.084 Uiso 1 1 calc R . .
C24 C 0.6953(4) 0.1444(4) 0.5723(4) 0.0537(8) Uani 1 1 d . . .
H24A H 0.6219 0.0723 0.5515 0.064 Uiso 1 1 calc R . .
C25 C 0.5141(5) 0.3520(4) 0.6293(4) 0.0537(9) Uani 1 1 d . . .
H25A H 0.5791 0.4331 0.6457 0.064 Uiso 1 1 calc R . .
H25B H 0.4301 0.3538 0.6008 0.064 Uiso 1 1 calc R . .
C26 C 0.5256(5) 0.3411(4) 0.7426(4) 0.0571(9) Uani 1 1 d . . .
C27 C 0.4705(6) 0.4279(6) 0.8039(5) 0.0722(14) Uani 1 1 d . . .
H27A H 0.4911 0.4367 0.8832 0.087 Uiso 1 1 calc R . .
H27B H 0.5148 0.5098 0.8057 0.087 Uiso 1 1 calc R . .
C28 C 0.3275(7) 0.3908(8) 0.7544(7) 0.095(2) Uani 1 1 d . . .
H28A H 0.3044 0.3792 0.6742 0.114 Uiso 1 1 calc R . .
H28B H 0.2812 0.3116 0.7567 0.114 Uiso 1 1 calc R . .
C29 C 0.2892(8) 0.4844(9) 0.8177(8) 0.100(3) Uani 1 1 d . . .
H29A H 0.2796 0.4838 0.8869 0.120 Uiso 1 1 calc R . .
C30 C 0.2668(8) 0.5679(8) 0.7899(8) 0.096(2) Uani 1 1 d . . .
C31 C 0.2682(10) 0.5734(12) 0.6775(11) 0.121(3) Uani 1 1 d . . .
H31A H 0.2671 0.4965 0.6269 0.181 Uiso 1 1 calc R . .
H31B H 0.3453 0.6422 0.6900 0.181 Uiso 1 1 calc R . .
H31C H 0.1931 0.5852 0.6430 0.181 Uiso 1 1 calc R . .
C32 C 0.2293(15) 0.6588(13) 0.8603(14) 0.152(5) Uani 1 1 d . . .
H32A H 0.1584 0.6656 0.8122 0.227 Uiso 1 1 calc R . .
H32B H 0.3017 0.7389 0.8988 0.227 Uiso 1 1 calc R . .
H32C H 0.2029 0.6324 0.9168 0.227 Uiso 1 1 calc R . .
C33 C 0.6612(6) 0.3862(6) 0.8114(5) 0.0781(15) Uani 1 1 d . . .
H33A H 0.7157 0.4583 0.8089 0.094 Uiso 1 1 calc R . .
C34 C 0.7167(10) 0.3456(9) 0.8727(8) 0.118(3) Uani 1 1 d U . .
H34A H 0.6693 0.2739 0.8801 0.141 Uiso 1 1 calc R . .
H34B H 0.8059 0.3868 0.9116 0.141 Uiso 1 1 calc R . .
C35 C 0.4496(7) 0.2082(5) 0.7283(5) 0.0749(14) Uani 1 1 d . . .
H35A H 0.4600 0.2066 0.8030 0.112 Uiso 1 1 calc R . .
H35B H 0.4818 0.1521 0.6856 0.112 Uiso 1 1 calc R . .
H35C H 0.3592 0.1823 0.6872 0.112 Uiso 1 1 calc R . .
S1' S 0.71023(11) 0.69502(8) 0.63939(8) 0.0539(3) Uani 1 1 d . . .
O1' O 0.5922(4) 0.6532(3) 0.6577(3) 0.0712(10) Uani 1 1 d . . .
O2' O 0.7888(5) 0.6318(3) 0.6593(3) 0.0740(10) Uani 1 1 d . . .
N2' N 0.6889(4) 0.6842(3) 0.5110(3) 0.0503(7) Uani 1 1 d . . .
S3' S 0.60183(9) 0.73865(7) 0.45835(7) 0.0479(2) Uani 1 1 d . . .
O3' O 0.6244(4) 0.8648(3) 0.5180(3) 0.0586(7) Uani 1 1 d . . .
C4' C 0.8033(5) 0.8561(4) 0.7295(3) 0.0546(9) Uani 1 1 d . . .
C5' C 0.9258(6) 0.9065(5) 0.7300(5) 0.0703(12) Uani 1 1 d . . .
C6' C 1.0025(8) 1.0295(6) 0.8115(6) 0.092(2) Uani 1 1 d D . .
H6'A H 1.0877 1.0659 0.8149 0.110 Uiso 1 1 calc R . .
C7' C 0.9607(10) 1.0972(7) 0.8840(7) 0.105(3) Uani 1 1 d U C .
C8' C 0.8368(9) 1.0454(5) 0.8759(5) 0.094(2) Uani 1 1 d D . .
H8'A H 0.8058 1.0935 0.9247 0.113 Uiso 1 1 calc R . .
C9' C 0.7530(7) 0.9256(4) 0.7996(4) 0.0681(14) Uani 1 1 d . . .
C10' C 0.9849(7) 0.8445(8) 0.6533(7) 0.0870(18) Uani 1 1 d D . .
H10B H 0.9191 0.7596 0.6035 0.104 Uiso 1 1 calc R . .
C11' C 1.0158(9) 0.9063(12) 0.5756(9) 0.121(3) Uani 1 1 d D . .
H11D H 0.9393 0.9116 0.5345 0.182 Uiso 1 1 calc R . .
H11E H 1.0454 0.8583 0.5215 0.182 Uiso 1 1 calc R . .
H11F H 1.0826 0.9892 0.6206 0.182 Uiso 1 1 calc R . .
C12' C 1.1006(13) 0.8298(16) 0.7160(12) 0.158(5) Uani 1 1 d DU . .
H12D H 1.0777 0.7892 0.7653 0.237 Uiso 1 1 calc R . .
H12E H 1.1701 0.9109 0.7620 0.237 Uiso 1 1 calc R . .
H12F H 1.1279 0.7800 0.6610 0.237 Uiso 1 1 calc R . .
C13' C 1.0436(11) 1.2210(8) 0.9741(8) 0.129(3) Uani 1 1 d DU . .
H13B H 0.9865 1.2326 1.0189 0.155 Uiso 0.68(3) 1 calc PR C 1
H13C H 1.1211 1.2313 0.9580 0.155 Uiso 0.32(3) 1 d PR C 2
C14' C 1.0597(18) 1.3237(9) 0.9408(13) 0.111(6) Uani 0.68(3) 1 d PDU C 1
H14D H 0.9780 1.3101 0.8896 0.166 Uiso 0.68(3) 1 calc PR C 1
H14E H 1.1222 1.3296 0.9021 0.166 Uiso 0.68(3) 1 calc PR C 1
H14F H 1.0896 1.4002 1.0083 0.166 Uiso 0.68(3) 1 calc PR C 1
C15' C 1.1496(18) 1.2296(12) 1.0593(13) 0.123(7) Uani 0.68(3) 1 d PDU C 1
H15D H 1.1223 1.1603 1.0805 0.184 Uiso 0.68(3) 1 calc PR C 1
H15E H 1.1800 1.3069 1.1261 0.184 Uiso 0.68(3) 1 calc PR C 1
H15F H 1.2184 1.2274 1.0291 0.184 Uiso 0.68(3) 1 calc PR C 1
C14B C 1.014(3) 1.321(2) 0.959(2) 0.079(7) Uiso 0.32(3) 1 d PDU C 2
H14G H 0.9814 1.3006 0.8776 0.119 Uiso 0.32(3) 1 calc PR C 2
H14H H 1.0917 1.3966 0.9954 0.119 Uiso 0.32(3) 1 calc PR C 2
H14I H 0.9501 1.3316 0.9925 0.119 Uiso 0.32(3) 1 calc PR C 2
C15B C 1.079(3) 1.222(2) 1.0872(14) 0.088(7) Uiso 0.32(3) 1 d PDU C 2
H15G H 1.0820 1.1436 1.0817 0.131 Uiso 0.32(3) 1 calc PR C 2
H15H H 1.0158 1.2357 1.1217 0.131 Uiso 0.32(3) 1 calc PR C 2
H15I H 1.1628 1.2889 1.1342 0.131 Uiso 0.32(3) 1 calc PR C 2
C16' C 0.6187(8) 0.8864(6) 0.8015(6) 0.0814(18) Uani 1 1 d D . .
H16B H 0.5645 0.8120 0.7294 0.098 Uiso 1 1 calc R . .
C17' C 0.5644(12) 0.9797(10) 0.8032(10) 0.118(3) Uani 1 1 d D . .
H17D H 0.5708 1.0022 0.7397 0.176 Uiso 1 1 calc R . .
H17E H 0.6119 1.0529 0.8746 0.176 Uiso 1 1 calc R . .
H17F H 0.4749 0.9454 0.7965 0.176 Uiso 1 1 calc R . .
C18' C 0.6108(12) 0.8463(10) 0.8977(8) 0.113(3) Uani 1 1 d D . .
H18D H 0.6472 0.7851 0.8932 0.170 Uiso 1 1 calc R . .
H18E H 0.5216 0.8104 0.8914 0.170 Uiso 1 1 calc R . .
H18F H 0.6585 0.9177 0.9704 0.170 Uiso 1 1 calc R . .
C19' C 0.6287(5) 0.7158(4) 0.3271(4) 0.0584(10) Uani 1 1 d . . .
C20' C 0.6165(7) 0.6013(5) 0.2588(4) 0.0767(17) Uani 1 1 d . . .
H20B H 0.5966 0.5354 0.2817 0.092 Uiso 1 1 calc R . .
C21' C 0.6341(10) 0.5845(7) 0.1544(6) 0.105(3) Uani 1 1 d U . .
H21B H 0.6284 0.5074 0.1058 0.126 Uiso 1 1 calc R . .
C22' C 0.6603(10) 0.6835(9) 0.1236(7) 0.116(3) Uani 1 1 d U . .
H22B H 0.6682 0.6717 0.0515 0.139 Uiso 1 1 calc R . .
C23' C 0.6747(9) 0.7959(8) 0.1934(6) 0.102(3) Uani 1 1 d . . .
H23B H 0.6964 0.8622 0.1712 0.122 Uiso 1 1 calc R . .
C24' C 0.6576(6) 0.8154(5) 0.2992(5) 0.0713(14) Uani 1 1 d . . .
H24B H 0.6657 0.8933 0.3486 0.086 Uiso 1 1 calc R . .
C25' C 0.4398(5) 0.6418(4) 0.4251(4) 0.0567(9) Uani 1 1 d . . .
H25C H 0.4214 0.5608 0.3661 0.068 Uiso 1 1 calc R . .
H25D H 0.4316 0.6290 0.4936 0.068 Uiso 1 1 calc R . .
C26' C 0.3364(5) 0.6832(7) 0.3841(7) 0.0826(18) Uani 1 1 d D D .
C27' C 0.2090(6) 0.5696(7) 0.3465(7) 0.0847(18) Uani 1 1 d D . .
H27C H 0.2084 0.5426 0.4090 0.102 Uiso 0.74(2) 1 calc PR D 1
H27D H 0.2044 0.5011 0.2806 0.102 Uiso 0.74(2) 1 calc PR D 1
H27E H 0.1856 0.5729 0.4122 0.102 Uiso 0.26(2) 1 d PR D 2
H27F H 0.2253 0.4970 0.3201 0.102 Uiso 0.26(2) 1 d PR D 2
C28' C 0.0881(8) 0.5987(12) 0.3138(13) 0.102(4) Uani 0.74(2) 1 d PD D 1
H28C H 0.0814 0.6538 0.3825 0.122 Uiso 0.74(2) 1 calc PR D 1
H28D H 0.0951 0.6399 0.2616 0.122 Uiso 0.74(2) 1 calc PR D 1
C29' C -0.0300(8) 0.4763(12) 0.2561(9) 0.113(5) Uani 0.74(2) 1 d PDU D 1
H29' H -0.0423 0.4182 0.1839 0.135 Uiso 0.74(2) 1 calc PR D 1
C30' C -0.1115(8) 0.4520(9) 0.3041(11) 0.078(3) Uani 0.74(2) 1 d PD D 1
C31' C -0.089(2) 0.543(2) 0.4185(16) 0.166(8) Uani 0.74(2) 1 d PDU D 1
H31D H -0.0485 0.5210 0.4766 0.249 Uiso 0.74(2) 1 calc PR D 1
H31E H -0.1709 0.5430 0.4248 0.249 Uiso 0.74(2) 1 calc PR D 1
H31F H -0.0341 0.6252 0.4292 0.249 Uiso 0.74(2) 1 calc PR D 1
C32' C -0.2241(13) 0.3368(15) 0.2583(19) 0.142(6) Uani 0.74(2) 1 d PDU D 1
H32D H -0.2956 0.3541 0.2746 0.213 Uiso 0.74(2) 1 calc PR D 1
H32E H -0.2065 0.2830 0.2934 0.213 Uiso 0.74(2) 1 calc PR D 1
H32F H -0.2457 0.2962 0.1762 0.213 Uiso 0.74(2) 1 calc PR D 1
C28B C 0.0908(13) 0.556(2) 0.2592(18) 0.070(6) Uiso 0.26(2) 1 d PD D 2
H28E H 0.0908 0.6391 0.2781 0.083 Uiso 0.26(2) 1 calc PR D 2
H28F H 0.1024 0.5304 0.1847 0.083 Uiso 0.26(2) 1 calc PR D 2
C29B C -0.0318(14) 0.476(2) 0.245(3) 0.110(9) Uiso 0.26(2) 1 d PDU D 2
H29B H -0.0589 0.4249 0.1663 0.132 Uiso 0.26(2) 1 calc PR D 2
C30B C -0.1239(17) 0.4300(19) 0.265(2) 0.074(9) Uiso 0.26(2) 1 d PD D 2
C31B C -0.150(4) 0.458(4) 0.372(3) 0.111(12) Uiso 0.26(2) 1 d PD D 2
H31G H -0.1323 0.4030 0.4059 0.167 Uiso 0.26(2) 1 calc PR D 2
H31H H -0.2389 0.4458 0.3573 0.167 Uiso 0.26(2) 1 calc PR D 2
H31I H -0.0946 0.5433 0.4241 0.167 Uiso 0.26(2) 1 calc PR D 2
C32B C -0.243(2) 0.324(2) 0.181(2) 0.084(8) Uiso 0.26(2) 1 d PD D 2
H32G H -0.2421 0.3098 0.1042 0.125 Uiso 0.26(2) 1 calc PR D 2
H32H H -0.3165 0.3427 0.1895 0.125 Uiso 0.26(2) 1 calc PR D 2
H32I H -0.2487 0.2507 0.1946 0.125 Uiso 0.26(2) 1 calc PR D 2
C33' C 0.3400(7) 0.7139(10) 0.2858(9) 0.104(3) Uani 1 1 d U . .
H33B H 0.3382 0.6523 0.2207 0.125 Uiso 1 1 calc R D .
C34' C 0.3455(13) 0.8195(14) 0.2789(14) 0.145(4) Uani 1 1 d U D .
H34C H 0.3475 0.8842 0.3417 0.174 Uiso 1 1 calc R . .
H34D H 0.3474 0.8298 0.2113 0.174 Uiso 1 1 calc R . .
C35' C 0.3346(8) 0.7908(9) 0.4864(10) 0.111(3) Uani 1 1 d . . .
H35D H 0.4126 0.8647 0.5128 0.167 Uiso 1 1 calc R D .
H35E H 0.3293 0.7654 0.5485 0.167 Uiso 1 1 calc R . .
H35F H 0.2607 0.8086 0.4609 0.167 Uiso 1 1 calc R . .
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
S1 O2 1.432(3) . ?
S1 O1 1.438(3) . ?
S1 N2 1.632(4) . ?
S1 C4 1.799(4) . ?
N2 S3 1.557(3) . ?
S3 O3 1.440(3) . ?
S3 C19 1.759(4) . ?
S3 C25 1.773(4) . ?
C4 C9 1.399(6) . ?
C4 C5 1.404(6) . ?
C5 C6 1.391(7) . ?
C5 C10 1.530(7) . ?
C6 C7 1.367(10) . ?
C7 C8 1.377(9) . ?
C7 C13 1.542(7) . ?
C8 C9 1.399(6) . ?
C9 C16 1.499(8) . ?
C10 C11 1.507(10) . ?
C10 C12 1.520(9) . ?
C13 C14 1.470(10) . ?
C13 C15 1.505(10) . ?
C16 C18 1.493(12) . ?
C16 C17 1.526(10) . ?
C19 C24 1.384(6) . ?
C19 C20 1.395(5) . ?
C20 C21 1.389(7) . ?
C21 C22 1.385(9) . ?
C22 C23 1.383(9) . ?
C23 C24 1.395(7) . ?
C25 C26 1.533(6) . ?
C26 C33 1.482(8) . ?
C26 C27 1.536(7) . ?
C26 C35 1.559(7) . ?
C27 C28 1.526(10) . ?
C28 C29 1.466(10) . ?
C29 C30 1.294(14) . ?
C30 C32 1.475(14) . ?
C30 C31 1.517(13) . ?
C33 C34 1.259(10) . ?
S1' O2' 1.425(4) . ?
S1' O1' 1.429(4) . ?
S1' N2' 1.622(4) . ?
S1' C4' 1.807(4) . ?
N2' S3' 1.558(4) . ?
S3' O3' 1.435(3) . ?
S3' C19' 1.785(4) . ?
S3' C25' 1.785(5) . ?
C4' C5' 1.383(8) . ?
C4' C9' 1.418(7) . ?
C5' C6' 1.427(9) . ?
C5' C10' 1.501(9) . ?
C6' C7' 1.351(14) . ?
C7' C8' 1.367(14) . ?
C7' C13' 1.479(11) . ?
C8' C9' 1.399(8) . ?
C9' C16' 1.512(10) . ?
C10' C11' 1.513(10) . ?
C10' C12' 1.531(9) . ?
C13' C15' 1.443(11) . ?
C13' C14B 1.455(13) . ?
C13' C14' 1.462(11) . ?
C13' C15B 1.462(13) . ?
C16' C17' 1.492(9) . ?
C16' C18' 1.522(8) . ?
C19' C20' 1.377(8) . ?
C19' C24' 1.379(6) . ?
C20' C21' 1.402(7) . ?
C21' C22' 1.395(13) . ?
C22' C23' 1.354(13) . ?
C23' C24' 1.414(9) . ?
C25' C26' 1.525(8) . ?
C26' C33' 1.476(10) . ?
C26' C27' 1.565(8) . ?
C26' C35' 1.592(13) . ?
C27' C28B 1.532(17) . ?
C27' C28' 1.580(13) . ?
C28' C29' 1.539(13) . ?
C29' C30' 1.273(11) . ?
C30' C32' 1.463(13) . ?
C30' C31' 1.491(15) . ?
C28B C29B 1.413(16) . ?
C29B C30B 1.189(16) . ?
C30B C31B 1.475(18) . ?
C30B C32B 1.489(17) . ?
C33' C34' 1.340(16) . ?
