#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/04/4100428.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_4100428
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety
'(C39 H51 N11 O6) 2+, (S O4) 2-, (H2 O)5, (C2 H3 N)'
_chemical_formula_sum            'C41 H64 N12 O15 S'
_chemical_formula_weight         997.10
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.197(8)
_cell_angle_beta                 92.281(9)
_cell_angle_gamma                99.878(9)
_cell_formula_units_Z            4
_cell_length_a                   15.063(5)
_cell_length_b                   16.368(5)
_cell_length_c                   20.627(6)
_cell_measurement_temperature    100(2)
_cell_volume                     4982(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.329
_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               4100428
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
O1A O 0.21349(13) 0.00297(12) 0.14502(10) 0.0529(5) Uani 1 1 d . . .
O2A O 0.23542(15) 0.07876(15) 0.48727(10) 0.0670(6) Uani 1 1 d . . .
O3A O 0.57033(11) 0.41950(11) 0.41474(7) 0.0340(4) Uani 1 1 d . . .
O4A O 0.55507(12) 0.30357(12) 0.07686(8) 0.0436(5) Uani 1 1 d . . .
O5A O -0.02634(12) 0.60685(12) 0.09345(8) 0.0408(4) Uani 1 1 d . . .
O6A O -0.01468(13) 0.62793(13) 0.43643(8) 0.0476(5) Uani 1 1 d . . .
N1A N 0.18633(12) 0.33860(12) 0.07678(8) 0.0291(4) Uani 1 1 d . . .
H1A H 0.1905 0.3658 0.1187 0.035 Uiso 1 1 calc R . .
C2A C 0.13194(16) 0.25244(15) 0.07935(11) 0.0328(5) Uani 1 1 d . . .
H2AA H 0.1298 0.2207 0.0359 0.039 Uiso 1 1 calc R . .
H2AB H 0.0693 0.2573 0.0896 0.039 Uiso 1 1 calc R . .
C3A C 0.17097(16) 0.20475(16) 0.12985(12) 0.0337(5) Uani 1 1 d . . .
H3AA H 0.1878 0.2420 0.1706 0.040 Uiso 1 1 calc R . .
H3AB H 0.2265 0.1870 0.1139 0.040 Uiso 1 1 calc R . .
C4A C 0.10434(16) 0.12815(16) 0.14438(12) 0.0364(6) Uani 1 1 d . . .
H4AA H 0.0451 0.1440 0.1531 0.044 Uiso 1 1 calc R . .
H4AB H 0.0960 0.0860 0.1061 0.044 Uiso 1 1 calc R . .
N5A N 0.13764(13) 0.09296(13) 0.20047(10) 0.0364(5) Uani 1 1 d . . .
H5A H 0.1209 0.1094 0.2392 0.044 Uiso 1 1 calc R . .
C6A C 0.19265(17) 0.03662(16) 0.19658(14) 0.0394(6) Uani 1 1 d . . .
C7A C 0.22762(16) 0.01597(16) 0.26156(14) 0.0402(6) Uani 1 1 d . . .
N8A N 0.20608(13) 0.05953(13) 0.31445(11) 0.0368(5) Uani 1 1 d . . .
C9A C 0.28142(18) -0.04557(17) 0.26466(18) 0.0546(8) Uani 1 1 d . . .
H9A H 0.2973 -0.0745 0.2260 0.066 Uiso 1 1 calc R . .
C10A C 0.3109(2) -0.0631(2) 0.3256(2) 0.0647(10) Uani 1 1 d . . .
H10A H 0.3459 -0.1057 0.3294 0.078 Uiso 1 1 calc R . .
C11A C 0.28897(19) -0.0186(2) 0.38003(18) 0.0577(9) Uani 1 1 d . . .
H11A H 0.3088 -0.0297 0.4221 0.069 Uiso 1 1 calc R . .
C12A C 0.23701(17) 0.04328(17) 0.37309(14) 0.0431(7) Uani 1 1 d . . .
C13A C 0.21423(18) 0.09482(19) 0.43177(14) 0.0485(7) Uani 1 1 d . . .
N14A N 0.17204(14) 0.15778(14) 0.42071(10) 0.0420(5) Uani 1 1 d . . .
H14A H 0.1632 0.1689 0.3803 0.050 Uiso 1 1 calc R . .
C15A C 0.1401(2) 0.20883(19) 0.47332(13) 0.0514(8) Uani 1 1 d . . .
H15A H 0.1741 0.2044 0.5145 0.062 Uiso 1 1 calc R . .
H15B H 0.0756 0.1872 0.4787 0.062 Uiso 1 1 calc R . .
C16A C 0.15110(18) 0.29986(18) 0.46047(12) 0.0447(7) Uani 1 1 d . . .
H16A H 0.1285 0.3037 0.4153 0.054 Uiso 1 1 calc R . .
H16B H 0.1146 0.3290 0.4906 0.054 Uiso 1 1 calc R . .
C17A C 0.24921(18) 0.34207(17) 0.46979(12) 0.0416(6) Uani 1 1 d . . .
H17A H 0.2682 0.3473 0.5167 0.050 Uiso 1 1 calc R . .
H17B H 0.2870 0.3067 0.4462 0.050 Uiso 1 1 calc R . .
N18A N 0.26517(13) 0.42687(13) 0.44569(9) 0.0345(5) Uani 1 1 d . . .
H18A H 0.2354 0.4220 0.4048 0.041 Uiso 1 1 calc R . .
C19A C 0.36439(16) 0.45421(16) 0.43668(11) 0.0350(6) Uani 1 1 d . . .
H19A H 0.3875 0.4085 0.4117 0.042 Uiso 1 1 calc R . .
H19B H 0.3973 0.4651 0.4800 0.042 Uiso 1 1 calc R . .
C20A C 0.38317(16) 0.53186(15) 0.40119(11) 0.0326(5) Uani 1 1 d . . .
H20A H 0.3680 0.5797 0.4288 0.039 Uiso 1 1 calc R . .
H20B H 0.3444 0.5239 0.3604 0.039 Uiso 1 1 calc R . .
C21A C 0.48178(16) 0.55094(16) 0.38499(12) 0.0360(6) Uani 1 1 d . . .
H21A H 0.4933 0.6052 0.3664 0.043 Uiso 1 1 calc R . .
H21B H 0.5202 0.5561 0.4257 0.043 Uiso 1 1 calc R . .
N22A N 0.50750(13) 0.48755(12) 0.33903(9) 0.0319(5) Uani 1 1 d . . .
H22C H 0.4946 0.4890 0.2972 0.038 Uiso 1 1 calc R . .
C23A C 0.54950(15) 0.42763(15) 0.35723(11) 0.0288(5) Uani 1 1 d . . .
C24A C 0.57155(14) 0.36899(14) 0.30224(11) 0.0271(5) Uani 1 1 d . . .
N25A N 0.54363(12) 0.38123(12) 0.24165(9) 0.0274(4) Uani 1 1 d . . .
C26A C 0.61921(14) 0.30620(15) 0.31479(11) 0.0287(5) Uani 1 1 d . . .
H26A H 0.6367 0.2987 0.3583 0.034 Uiso 1 1 calc R . .
C27A C 0.64083(15) 0.25484(15) 0.26324(11) 0.0303(5) Uani 1 1 d . . .
H27A H 0.6733 0.2113 0.2704 0.036 Uiso 1 1 calc R . .
C28A C 0.61395(15) 0.26848(16) 0.20095(11) 0.0318(5) Uani 1 1 d . . .
H28A H 0.6291 0.2351 0.1643 0.038 Uiso 1 1 calc R . .
C29A C 0.56474(14) 0.33112(15) 0.19216(11) 0.0286(5) Uani 1 1 d . . .
C30A C 0.53129(15) 0.34341(16) 0.12441(11) 0.0332(6) Uani 1 1 d . . .
N31A N 0.47454(13) 0.39740(14) 0.12162(9) 0.0343(5) Uani 1 1 d . . .
H31A H 0.4577 0.4197 0.1585 0.041 Uiso 1 1 calc R . .
C32A C 0.43881(17) 0.42154(18) 0.06065(12) 0.0396(6) Uani 1 1 d . . .
H32A H 0.4498 0.3816 0.0241 0.048 Uiso 1 1 calc R . .
H32B H 0.4715 0.4774 0.0531 0.048 Uiso 1 1 calc R . .
C33A C 0.33826(16) 0.42352(17) 0.06115(11) 0.0355(6) Uani 1 1 d . . .
H33A H 0.3260 0.4555 0.1019 0.043 Uiso 1 1 calc R . .
H33B H 0.3207 0.4529 0.0241 0.043 Uiso 1 1 calc R . .
C34A C 0.28120(15) 0.33754(16) 0.05645(11) 0.0320(5) Uani 1 1 d . . .
H34A H 0.2788 0.3119 0.0109 0.038 Uiso 1 1 calc R . .
H34B H 0.3102 0.3025 0.0845 0.038 Uiso 1 1 calc R . .
C35A C 0.13427(16) 0.38604(17) 0.03354(11) 0.0347(6) Uani 1 1 d . . .
H35A H 0.1005 0.3469 -0.0020 0.042 Uiso 1 1 calc R . .
H35B H 0.1772 0.4280 0.0135 0.042 Uiso 1 1 calc R . .
C36A C 0.06850(16) 0.42961(16) 0.07182(11) 0.0338(6) Uani 1 1 d . . .
H36A H 0.0411 0.3931 0.1041 0.041 Uiso 1 1 calc R . .
H36B H 0.0194 0.4392 0.0416 0.041 Uiso 1 1 calc R . .
C37A C 0.11471(16) 0.51267(16) 0.10711(11) 0.0333(6) Uani 1 1 d . . .
H37A H 0.1738 0.5059 0.1267 0.040 Uiso 1 1 calc R . .
H37B H 0.1263 0.5541 0.0750 0.040 Uiso 1 1 calc R . .
N38A N 0.06231(13) 0.54428(13) 0.15776(9) 0.0338(5) Uani 1 1 d . . .
H38A H 0.0737 0.5333 0.1979 0.041 Uiso 1 1 calc R . .
C39A C -0.00231(16) 0.58910(15) 0.14754(11) 0.0313(5) Uani 1 1 d . . .
C40A C -0.04218(15) 0.62050(15) 0.20880(11) 0.0312(5) Uani 1 1 d . . .
N41A N -0.01202(12) 0.59590(12) 0.26458(9) 0.0296(4) Uani 1 1 d . . .
C42A C -0.10313(15) 0.67529(16) 0.20749(12) 0.0352(6) Uani 1 1 d . . .
H42A H -0.1247 0.6906 0.1672 0.042 Uiso 1 1 calc R . .
C43A C -0.13157(16) 0.70682(16) 0.26544(13) 0.0379(6) Uani 1 1 d . . .
H43A H -0.1726 0.7449 0.2658 0.045 Uiso 1 1 calc R . .
C44A C -0.10003(15) 0.68263(16) 0.32363(13) 0.0359(6) Uani 1 1 d . . .
H44A H -0.1186 0.7038 0.3643 0.043 Uiso 1 1 calc R . .
C45A C -0.04015(16) 0.62611(16) 0.32048(12) 0.0334(5) Uani 1 1 d . . .
C46A C -0.00271(16) 0.59626(17) 0.38148(11) 0.0352(6) Uani 1 1 d . . .
N47A N 0.04372(13) 0.53551(13) 0.37044(9) 0.0341(5) Uani 1 1 d . . .
H47A H 0.0504 0.5179 0.3296 0.041 Uiso 1 1 calc R . .
C48A C 0.08455(17) 0.49573(18) 0.42121(11) 0.0381(6) Uani 1 1 d . . .
H48A H 0.0923 0.4394 0.4032 0.046 Uiso 1 1 calc R . .
H48B H 0.0428 0.4889 0.4570 0.046 Uiso 1 1 calc R . .
C49A C 0.17555(17) 0.54370(17) 0.44926(12) 0.0390(6) Uani 1 1 d . . .
H49A H 0.1662 0.5934 0.4775 0.047 Uiso 1 1 calc R . .
H49B H 0.2126 0.5632 0.4132 0.047 Uiso 1 1 calc R . .
C50A C 0.22607(18) 0.49008(18) 0.48887(11) 0.0420(7) Uani 1 1 d . . .
H50A H 0.2755 0.5265 0.5161 0.050 Uiso 1 1 calc R . .
H50B H 0.1843 0.4605 0.5184 0.050 Uiso 1 1 calc R . .
O1B O 0.74868(12) 0.43801(11) 0.02286(7) 0.0382(4) Uani 1 1 d . . .
O2B O 0.79689(11) 0.47583(11) 0.36557(7) 0.0369(4) Uani 1 1 d . . .
O3B O 0.4842(2) 0.1504(2) 0.46190(14) 0.0426(8) Uani 0.571(2) 1 d PDU A 1
O4B O 0.3913(2) 0.1600(2) 0.12689(14) 0.0536(9) Uani 0.571(2) 1 d PDU A 1
O3B' O 0.4538(3) 0.1825(3) 0.4308(2) 0.0485(10) Uani 0.429(2) 1 d PDU A 2
O4B' O 0.4226(3) 0.0720(3) 0.09208(17) 0.0475(10) Uani 0.429(2) 1 d PDU A 2
O5B O 1.00995(12) -0.13193(12) 0.03974(8) 0.0427(5) Uani 1 1 d . . .
O6B O 1.04016(12) -0.12662(11) 0.38258(8) 0.0398(4) Uani 1 1 d . . .
N1B N 0.73031(14) 0.08489(13) 0.06418(11) 0.0424(5) Uani 1 1 d D . .
H1BA H 0.7792 0.0924 0.0944 0.051 Uiso 1 1 calc R A 1
C2B C 0.73759(17) 0.17095(16) 0.04164(14) 0.0409(6) Uani 1 1 d . A .
H2BA H 0.7080 0.2061 0.0726 0.049 Uiso 1 1 calc R . .
H2BB H 0.7054 0.1669 -0.0016 0.049 Uiso 1 1 calc R . .
C3B C 0.83488(15) 0.21191(16) 0.03699(11) 0.0314(5) Uani 1 1 d . . .
H3BA H 0.8618 0.1815 0.0013 0.038 Uiso 1 1 calc R A .
H3BB H 0.8693 0.2084 0.0782 0.038 Uiso 1 1 calc R . .
C4B C 0.84249(17) 0.30256(16) 0.02415(11) 0.0335(6) Uani 1 1 d . A .
H4BA H 0.9050 0.3241 0.0130 0.040 Uiso 1 1 calc R . .
H4BB H 0.8015 0.3067 -0.0137 0.040 Uiso 1 1 calc R . .
N5B N 0.81989(13) 0.35348(12) 0.08007(9) 0.0305(4) Uani 1 1 d . . .
H5B H 0.8366 0.3423 0.1192 0.037 Uiso 1 1 calc R A .
C6B C 0.77480(15) 0.41677(15) 0.07545(11) 0.0299(5) Uani 1 1 d . A .
C7B C 0.75486(15) 0.46055(14) 0.13855(11) 0.0273(5) Uani 1 1 d . . .
N8B N 0.79129(12) 0.43845(12) 0.19333(8) 0.0255(4) Uani 1 1 d . A .
C9B C 0.69823(15) 0.51985(15) 0.13961(11) 0.0306(5) Uani 1 1 d . A .
H9B H 0.6734 0.5345 0.1001 0.037 Uiso 1 1 calc R . .
C10B C 0.67894(16) 0.55678(15) 0.19886(12) 0.0330(5) Uani 1 1 d . . .
H10B H 0.6404 0.5971 0.2009 0.040 Uiso 1 1 calc R A .
C11B C 0.71674(15) 0.53422(15) 0.25560(11) 0.0307(5) Uani 1 1 d . A .
H11B H 0.7046 0.5587 0.2971 0.037 Uiso 1 1 calc R . .
C12B C 0.77269(14) 0.47499(14) 0.25029(10) 0.0259(5) Uani 1 1 d . . .
C13B C 0.81297(15) 0.44743(15) 0.31122(11) 0.0281(5) Uani 1 1 d . A .
N14B N 0.86595(13) 0.39009(12) 0.29996(9) 0.0304(4) Uani 1 1 d . . .
H14B H 0.8782 0.3761 0.2595 0.036 Uiso 1 1 calc R A .
C15B C 0.90377(15) 0.35031(16) 0.35201(11) 0.0312(5) Uani 1 1 d . A .
H15C H 0.9163 0.3901 0.3917 0.037 Uiso 1 1 calc R . .
H15D H 0.9616 0.3345 0.3391 0.037 Uiso 1 1 calc R . .
C16B C 0.83900(16) 0.27311(16) 0.36675(11) 0.0324(5) Uani 1 1 d . . .
H16C H 0.7847 0.2900 0.3856 0.039 Uiso 1 1 calc R A .
H16D H 0.8196 0.2372 0.3257 0.039 Uiso 1 1 calc R . .
C17B C 0.88241(16) 0.22398(15) 0.41399(11) 0.0312(5) Uani 1 1 d . A .
H17C H 0.9449 0.2217 0.4018 0.037 Uiso 1 1 calc R . .
H17D H 0.8857 0.2534 0.4584 0.037 Uiso 1 1 calc R . .
N18B N 0.83171(14) 0.13645(13) 0.41506(9) 0.0342(5) Uani 1 1 d D . .
H18B H 0.8261(17) 0.1131(17) 0.3739(13) 0.041 Uiso 1 1 d . . .
C19B C 0.7362(4) 0.1280(4) 0.4366(7) 0.0408(11) Uani 0.571(2) 1 d PDU A 1
H19C H 0.7042 0.1683 0.4167 0.049 Uiso 0.571(2) 1 calc PR A 1
H19D H 0.7360 0.1384 0.4846 0.049 Uiso 0.571(2) 1 calc PR A 1
C20B C 0.6905(3) 0.0384(3) 0.4137(3) 0.0391(9) Uani 0.571(2) 1 d PDU A 1
H20C H 0.6944 0.0272 0.3660 0.047 Uiso 0.571(2) 1 calc PR A 1
H20D H 0.7209 -0.0016 0.4356 0.047 Uiso 0.571(2) 1 calc PR A 1
C21B C 0.5915(3) 0.0285(3) 0.4310(2) 0.0397(9) Uani 0.571(2) 1 d PDU A 1
H21C H 0.5657 -0.0315 0.4300 0.048 Uiso 0.571(2) 1 calc PR A 1
H21D H 0.5879 0.0547 0.4758 0.048 Uiso 0.571(2) 1 calc PR A 1
N22B N 0.5385(4) 0.0670(3) 0.3853(2) 0.0338(8) Uani 0.571(2) 1 d PDU A 1
H22A H 0.5390 0.0514 0.3434 0.041 Uiso 0.571(2) 1 calc PR A 1
C23B C 0.4896(3) 0.1246(3) 0.40402(18) 0.0315(8) Uani 0.571(2) 1 d PDU A 1
C24B C 0.4427(3) 0.1592(2) 0.3503(2) 0.0290(7) Uani 0.571(2) 1 d PDU A 1
N25B N 0.4521(3) 0.1291(3) 0.28920(16) 0.0299(7) Uani 0.571(2) 1 d PDU A 1
C26B C 0.3942(3) 0.2226(2) 0.3657(2) 0.0335(7) Uani 0.571(2) 1 d PDU A 1
H26B H 0.3890 0.2418 0.4100 0.040 Uiso 0.571(2) 1 calc PR A 1
C27B C 0.3537(3) 0.2573(3) 0.31696(17) 0.0369(8) Uani 0.571(2) 1 d PDU A 1
H27B H 0.3191 0.2999 0.3263 0.044 Uiso 0.571(2) 1 calc PR A 1
C28B C 0.3654(9) 0.2279(6) 0.2543(2) 0.0403(8) Uani 0.571(2) 1 d PDU A 1
H28B H 0.3407 0.2519 0.2190 0.048 Uiso 0.571(2) 1 calc PR A 1
C29B C 0.4131(3) 0.1633(3) 0.24178(19) 0.0351(6) Uani 0.571(2) 1 d PDU A 1
C30B C 0.4248(3) 0.1300(3) 0.17341(19) 0.0405(7) Uani 0.571(2) 1 d PDU A 1
N31B N 0.4715(3) 0.0680(3) 0.16707(18) 0.0417(8) Uani 0.571(2) 1 d PDU A 1
H31B H 0.4959 0.0519 0.2021 0.050 Uiso 0.571(2) 1 calc PR A 1
C32B C 0.4833(3) 0.0261(3) 0.10319(18) 0.0465(8) Uani 0.571(2) 1 d PDU A 1
H32C H 0.4280 0.0240 0.0750 0.056 Uiso 0.571(2) 1 calc PR A 1
H32D H 0.4902 -0.0320 0.1085 0.056 Uiso 0.571(2) 1 calc PR A 1
C33B C 0.5648(2) 0.0683(3) 0.06873(19) 0.0444(9) Uani 0.571(2) 1 d PDU A 1
H33C H 0.5642 0.0414 0.0237 0.053 Uiso 0.571(2) 1 calc PR A 1
H33D H 0.5615 0.1278 0.0663 0.053 Uiso 0.571(2) 1 calc PR A 1
C34B C 0.6519(2) 0.0606(3) 0.10662(18) 0.0359(8) Uani 0.571(2) 1 d PDU A 1
H34C H 0.6595 0.0978 0.1478 0.043 Uiso 0.571(2) 1 calc PR A 1
H34D H 0.6496 0.0026 0.1174 0.043 Uiso 0.571(2) 1 calc PR A 1
C19' C 0.7363(5) 0.1399(5) 0.4344(10) 0.0408(13) Uani 0.429(2) 1 d PDU A 2
H19E H 0.7096 0.1739 0.4041 0.049 Uiso 0.429(2) 1 calc PR A 2
H19F H 0.7402 0.1702 0.4785 0.049 Uiso 0.429(2) 1 calc PR A 2
C20' C 0.6703(4) 0.0574(5) 0.4354(3) 0.0364(10) Uani 0.429(2) 1 d PDU A 2
H20E H 0.6904 0.0054 0.4326 0.044 Uiso 0.429(2) 1 calc PR A 2
C21' C 0.5701(4) 0.0631(4) 0.4412(3) 0.0356(10) Uani 0.429(2) 1 d PDU A 2
H21E H 0.5365 0.0082 0.4502 0.043 Uiso 0.429(2) 1 calc PR A 2
H21F H 0.5641 0.1039 0.4786 0.043 Uiso 0.429(2) 1 calc PR A 2
N22' N 0.5299(5) 0.0884(5) 0.3821(3) 0.0341(9) Uani 0.429(2) 1 d PDU A 2
H22B H 0.5445 0.0661 0.3445 0.041 Uiso 0.429(2) 1 calc PR A 2
C23' C 0.4731(4) 0.1424(4) 0.3808(3) 0.0337(9) Uani 0.429(2) 1 d PDU A 2
C24' C 0.4346(4) 0.1552(4) 0.3153(3) 0.0343(8) Uani 0.429(2) 1 d PDU A 2
N25' N 0.4530(4) 0.1048(4) 0.2651(2) 0.0339(9) Uani 0.429(2) 1 d PDU A 2
C26' C 0.3865(4) 0.2196(4) 0.3085(3) 0.0387(8) Uani 0.429(2) 1 d PDU A 2
H26C H 0.3728 0.2531 0.3456 0.046 Uiso 0.429(2) 1 calc PR A 2
C27' C 0.3595(12) 0.2331(9) 0.2468(3) 0.0403(9) Uani 0.429(2) 1 d PDU A 2
H27C H 0.3275 0.2773 0.2408 0.048 Uiso 0.429(2) 1 calc PR A 2
C28' C 0.3780(4) 0.1837(3) 0.1937(3) 0.0413(8) Uani 0.429(2) 1 d PDU A 2
H28C H 0.3603 0.1926 0.1506 0.050 Uiso 0.429(2) 1 calc PR A 2
C29' C 0.4241(4) 0.1197(4) 0.2063(2) 0.0376(8) Uani 0.429(2) 1 d PDU A 2
C30' C 0.4447(5) 0.0638(4) 0.1496(2) 0.0400(9) Uani 0.429(2) 1 d PDU A 2
N31' N 0.4880(3) 0.0036(3) 0.1658(2) 0.0375(8) Uani 0.429(2) 1 d PDU A 2
H31C H 0.5009 0.0000 0.2073 0.045 Uiso 0.429(2) 1 calc PR A 2
C32' C 0.5148(3) -0.0567(3) 0.1173(2) 0.0398(10) Uani 0.429(2) 1 d PDU A 2
H32E H 0.4733 -0.0633 0.0780 0.048 Uiso 0.429(2) 1 calc PR A 2
H32F H 0.5090 -0.1115 0.1351 0.048 Uiso 0.429(2) 1 calc PR A 2
C33' C 0.6120(3) -0.0306(3) 0.0978(2) 0.0347(10) Uani 0.429(2) 1 d PDU A 2
H33E H 0.6534 -0.0268 0.1369 0.042 Uiso 0.429(2) 1 calc PR A 2
H33F H 0.6267 -0.0746 0.0660 0.042 Uiso 0.429(2) 1 calc PR A 2
C34' C 0.6294(2) 0.0528(3) 0.0679(3) 0.0335(10) Uani 0.429(2) 1 d PDU A 2
H34E H 0.5999 0.0456 0.0236 0.040 Uiso 0.429(2) 1 calc PR A 2
H34F H 0.6024 0.0944 0.0947 0.040 Uiso 0.429(2) 1 calc PR A 2
C35B C 0.75587(18) 0.02222(17) 0.01369(12) 0.0402(6) Uani 1 1 d . A .
H35C H 0.7970 0.0515 -0.0163 0.048 Uiso 1 1 calc R . .
H35D H 0.7010 -0.0069 -0.0122 0.048 Uiso 1 1 calc R . .
C36B C 0.80196(18) -0.04134(16) 0.04496(12) 0.0395(6) Uani 1 1 d . . .
H36C H 0.7709 -0.0570 0.0846 0.047 Uiso 1 1 calc R A .
H36D H 0.7968 -0.0922 0.0142 0.047 Uiso 1 1 calc R . .
C37B C 0.89980(17) -0.00783(19) 0.06294(12) 0.0434(7) Uani 1 1 d . A .
H37C H 0.9340 -0.0093 0.0230 0.052 Uiso 1 1 calc R . .
H37D H 0.9061 0.0512 0.0810 0.052 Uiso 1 1 calc R . .
N38B N 0.93944(14) -0.05372(14) 0.11030(9) 0.0399(5) Uani 1 1 d . . .
H38B H 0.9278 -0.0442 0.1515 0.048 Uiso 1 1 calc R A .
C39B C 0.99228(16) -0.10928(16) 0.09513(11) 0.0337(6) Uani 1 1 d . A .
C40B C 1.03204(16) -0.14334(15) 0.15378(11) 0.0308(5) Uani 1 1 d . . .
N41B N 1.00781(12) -0.11542(12) 0.21235(9) 0.0278(4) Uani 1 1 d . A .
C42B C 1.09122(16) -0.19924(16) 0.14649(12) 0.0339(6) Uani 1 1 d . A .
H42B H 1.1063 -0.2190 0.1043 0.041 Uiso 1 1 calc R . .
C43B C 1.12796(15) -0.22579(15) 0.20176(11) 0.0329(5) Uani 1 1 d . . .
H43B H 1.1693 -0.2635 0.1980 0.039 Uiso 1 1 calc R A .
C44B C 1.10411(15) -0.19707(15) 0.26230(11) 0.0307(5) Uani 1 1 d . A .
H44B H 1.1286 -0.2143 0.3009 0.037 Uiso 1 1 calc R . .
C45B C 1.04292(15) -0.14201(14) 0.26532(11) 0.0289(5) Uani 1 1 d . . .
C46B C 1.00917(16) -0.11069(15) 0.32911(11) 0.0312(5) Uani 1 1 d . A .
N47B N 0.94311(14) -0.06766(12) 0.32339(9) 0.0337(5) Uani 1 1 d . . .
H47B H 0.9265 -0.0568 0.2842 0.040 Uiso 1 1 calc R A .
C48B C 0.89660(18) -0.03752(16) 0.37814(11) 0.0368(6) Uani 1 1 d . A .
H48C H 0.8863 -0.0812 0.4086 0.044 Uiso 1 1 calc R . .
H48D H 0.8368 -0.0277 0.3621 0.044 Uiso 1 1 calc R . .
C49B C 0.94781(18) 0.04286(16) 0.41532(11) 0.0391(6) Uani 1 1 d . . .
H49C H 0.9966 0.0295 0.4440 0.047 Uiso 1 1 calc R A .
H49D H 0.9761 0.0802 0.3839 0.047 Uiso 1 1 calc R . .
C50B C 0.88597(18) 0.08772(16) 0.45641(11) 0.0365(6) Uani 1 1 d . A .
H50C H 0.9226 0.1265 0.4909 0.044 Uiso 1 1 calc R . .
H50D H 0.8441 0.0465 0.4779 0.044 Uiso 1 1 calc R . .
S1C S 0.17728(4) 0.40421(4) 0.25853(3) 0.03235(16) Uani 1 1 d . . .
O1C O 0.23997(11) 0.40090(11) 0.20528(7) 0.0357(4) Uani 1 1 d . . .
O2C O 0.22022(12) 0.38277(11) 0.31853(7) 0.0400(4) Uani 1 1 d . . .
O3C O 0.15566(12) 0.48836(12) 0.26875(8) 0.0418(4) Uani 1 1 d . . .
O4C O 0.09475(12) 0.34260(12) 0.24035(8) 0.0444(5) Uani 1 1 d . . .
S1D S 0.83080(17) 0.07498(18) 0.23688(12) 0.0301(4) Uani 0.571(2) 1 d PD A 1
O1D O 0.7425(2) 0.0865(3) 0.26089(17) 0.0414(10) Uani 0.571(2) 1 d PD A 1
O2D O 0.8500(2) 0.12237(18) 0.18006(12) 0.0386(8) Uani 0.571(2) 1 d PD A 1
O3D O 0.90097(19) 0.1072(2) 0.28933(13) 0.0369(8) Uani 0.571(2) 1 d PD A 1
O4D O 0.8306(5) -0.0142(2) 0.2187(3) 0.0380(17) Uani 0.571(2) 1 d PD A 1
S1D' S 0.8194(2) 0.0852(3) 0.23602(16) 0.0301(4) Uani 0.429(2) 1 d PD A 2
O1D' O 0.7597(3) 0.0830(3) 0.29108(17) 0.0307(11) Uani 0.429(2) 1 d PD A 2
O2D' O 0.7749(3) 0.1160(2) 0.18044(14) 0.0324(9) Uani 0.429(2) 1 d PD A 2
O3D' O 0.9044(2) 0.1432(3) 0.2560(2) 0.0505(12) Uani 0.429(2) 1 d PD A 2
O4D' O 0.8378(5) 0.0010(3) 0.2175(4) 0.038(2) Uani 0.429(2) 1 d PD A 2
O1S O 0.07275(12) 0.20019(13) 0.30715(9) 0.0429(5) Uani 1 1 d D . .
H1SA H 0.0769(18) 0.2474(12) 0.2901(13) 0.051 Uiso 1 1 d D . .
H1SB H 0.0201(13) 0.1754(16) 0.2918(13) 0.051 Uiso 1 1 d D . .
O2S O 0.92267(12) 0.29201(12) 0.18672(8) 0.0374(4) Uani 1 1 d D . .
H2SA H 0.9793(11) 0.3058(16) 0.1997(13) 0.045 Uiso 1 1 d D . .
H2SB H 0.9092(17) 0.2424(11) 0.1973(13) 0.045 Uiso 1 1 d D . .
O3S O 0.40059(13) 0.51554(13) 0.22372(9) 0.0468(5) Uani 1 1 d D . .
H3SA H 0.3829(19) 0.5612(12) 0.2360(14) 0.056 Uiso 1 1 d D . .
H3SB H 0.3536(15) 0.4776(14) 0.2208(15) 0.056 Uiso 1 1 d D . .
O4S O 0.28793(16) 0.63455(15) 0.26694(11) 0.0621(6) Uani 1 1 d D . .
H4SA H 0.2416(17) 0.5984(17) 0.2723(16) 0.075 Uiso 1 1 d D . .
H4SB H 0.298(2) 0.6658(18) 0.3060(10) 0.075 Uiso 1 1 d D . .
O5S O 0.13843(14) 0.76231(13) 0.42400(9) 0.0500(5) Uani 1 1 d D . .
H5SA H 0.0913(15) 0.7226(14) 0.4247(15) 0.060 Uiso 1 1 d D . .
H5SB H 0.1100(18) 0.7994(14) 0.4086(14) 0.060 Uiso 1 1 d D . .
O6S O 0.30911(16) 0.73463(14) 0.38879(10) 0.0588(6) Uani 1 1 d D . .
H6SA H 0.2627(15) 0.755(2) 0.4003(14) 0.071 Uiso 1 1 d D . .
H6SB H 0.3386(18) 0.736(2) 0.4256(10) 0.071 Uiso 1 1 d D . .
O7S O 0.60981(16) 0.29340(13) 0.48948(10) 0.0574(6) Uani 1 1 d D . .
H7SA H 0.597(2) 0.3270(16) 0.4630(13) 0.069 Uiso 1 1 d D . .
H7SB H 0.5605(15) 0.2561(16) 0.4854(16) 0.069 Uiso 1 1 d D . .
O8S O 0.58646(19) -0.01811(18) 0.26597(17) 0.0967(10) Uani 1 1 d D . .
H8SA H 0.6379(16) 0.013(2) 0.270(2) 0.116 Uiso 1 1 d D . .
H8SB H 0.599(3) -0.0672(13) 0.259(2) 0.116 Uiso 1 1 d D . .
O9S O 0.4139(2) 0.1893(3) 0.00175(17) 0.1206(12) Uani 1 1 d D . .
H9SA H 0.4711(15) 0.215(3) 0.007(2) 0.145 Uiso 1 1 d D . .
H9SB H 0.428(3) 0.151(3) -0.029(2) 0.145 Uiso 1 1 d D . .
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
O1A C6A 1.230(3) . ?
O2A C13A 1.239(3) . ?
O3A C23A 1.240(3) . ?
O4A C30A 1.228(3) . ?
O5A C39A 1.234(3) . ?
O6A C46A 1.236(3) . ?
N1A C34A 1.508(3) . ?
N1A C2A 1.511(3) . ?
N1A C35A 1.514(3) . ?
N1A H1A 0.9300 . ?
C2A C3A 1.515(3) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.526(3) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A N5A 1.448(3) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
N5A C6A 1.341(3) . ?
N5A H5A 0.8800 . ?
C6A C7A 1.508(4) . ?
C7A N8A 1.331(3) . ?
C7A C9A 1.401(4) . ?
N8A C12A 1.344(3) . ?
C9A C10A 1.387(5) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.365(5) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.396(4) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.497(4) . ?
C13A N14A 1.332(3) . ?
N14A C15A 1.457(4) . ?
N14A H14A 0.8800 . ?
C15A C16A 1.519(4) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C17A 1.517(4) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A N18A 1.501(3) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
N18A C19A 1.509(3) . ?
N18A C50A 1.515(3) . ?
N18A H18A 0.9300 . ?
C19A C20A 1.514(3) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.521(3) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A N22A 1.454(3) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
N22A C23A 1.328(3) . ?
N22A H22C 0.8800 . ?
C23A C24A 1.503(3) . ?
C24A N25A 1.346(3) . ?
C24A C26A 1.388(3) . ?
N25A C29A 1.334(3) . ?
C26A C27A 1.379(3) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.381(3) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.385(3) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.509(3) . ?
C30A N31A 1.334(3) . ?
N31A C32A 1.462(3) . ?
N31A H31A 0.8800 . ?
C32A C33A 1.521(3) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.511(4) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C36A 1.522(3) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A C37A 1.523(4) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A N38A 1.446(3) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
N38A C39A 1.337(3) . ?
N38A H38A 0.8800 . ?
C39A C40A 1.507(3) . ?
C40A N41A 1.341(3) . ?
C40A C42A 1.390(3) . ?
N41A C45A 1.327(3) . ?
C42A C43A 1.372(3) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.389(3) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.398(3) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.513(3) . ?
C46A N47A 1.319(3) . ?
N47A C48A 1.452(3) . ?
N47A H47A 0.8800 . ?
C48A C49A 1.522(4) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C49A C50A 1.525(3) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
O1B C6B 1.238(3) . ?
O2B C13B 1.224(3) . ?
O3B C23B 1.240(4) . ?
O4B C30B 1.245(4) . ?
O3B' C23' 1.244(4) . ?
O4B' C30' 1.245(4) . ?
O5B C39B 1.223(3) . ?
O6B C46B 1.247(3) . ?
N1B C35B 1.503(3) . ?
N1B C2B 1.511(3) . ?
N1B C34B 1.517(3) . ?
N1B C34' 1.528(4) . ?
N1B H1BA 0.9300 . ?
C2B C3B 1.514(3) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.517(3) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B N5B 1.448(3) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
N5B C6B 1.341(3) . ?
N5B H5B 0.8800 . ?
C6B C7B 1.495(3) . ?
C7B N8B 1.342(3) . ?
C7B C9B 1.397(3) . ?
N8B C12B 1.332(3) . ?
C9B C10B 1.378(3) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.388(3) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.390(3) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.512(3) . ?
C13B N14B 1.343(3) . ?
N14B C15B 1.451(3) . ?
N14B H14B 0.8800 . ?
C15B C16B 1.520(3) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.515(3) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B N18B 1.506(3) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
N18B C19B 1.511(3) . ?
N18B C19' 1.515(4) . ?
N18B C50B 1.524(3) . ?
N18B H18B 0.89(3) . ?
C19B C20B 1.534(4) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.533(3) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B N22B 1.463(4) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
N22B C23B 1.332(4) . ?
N22B H22A 0.8800 . ?
C23B C24B 1.496(4) . ?
C24B N25B 1.332(4) . ?
C24B C26B 1.389(4) . ?
N25B C29B 1.334(3) . ?
C26B C27B 1.371(4) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.367(4) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.390(5) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.493(4) . ?
C30B N31B 1.331(5) . ?
N31B C32B 1.461(4) . ?
N31B H31B 0.8800 . ?
C32B C33B 1.535(3) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.530(3) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C19' C20' 1.536(4) . ?
C19' H19E 0.9900 . ?
C19' H19F 0.9900 . ?
C20' C21' 1.536(4) . ?
C20' H20E 0.9500 . ?
C21' N22' 1.463(4) . ?
C21' H21E 0.9900 . ?
C21' H21F 0.9900 . ?
N22' C23' 1.333(5) . ?
N22' H22B 0.8800 . ?
C23' C24' 1.495(5) . ?
C24' N25' 1.332(4) . ?
C24' C26' 1.391(5) . ?
N25' C29' 1.331(4) . ?
C26' C27' 1.370(5) . ?
C26' H26C 0.9500 . ?
C27' C28' 1.368(5) . ?
C27' H27C 0.9500 . ?
C28' C29' 1.389(5) . ?
C28' H28C 0.9500 . ?
C29' C30' 1.494(5) . ?
C30' N31' 1.331(5) . ?
N31' C32' 1.459(4) . ?
N31' H31C 0.8800 . ?
C32' C33' 1.534(4) . ?
C32' H32E 0.9900 . ?
C32' H32F 0.9900 . ?
C33' C34' 1.533(4) . ?
C33' H33E 0.9900 . ?
C33' H33F 0.9900 . ?
C34' H34E 0.9900 . ?
C34' H34F 0.9900 . ?
C35B C36B 1.521(3) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B C37B 1.501(4) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B N38B 1.454(3) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
N38B C39B 1.332(3) . ?
N38B H38B 0.8800 . ?
C39B C40B 1.521(3) . ?
C40B N41B 1.340(3) . ?
C40B C42B 1.386(3) . ?
N41B C45B 1.335(3) . ?
C42B C43B 1.385(3) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.377(3) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.395(3) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.508(3) . ?
C46B N47B 1.322(3) . ?
N47B C48B 1.446(3) . ?
N47B H47B 0.8800 . ?
C48B C49B 1.528(4) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49B C50B 1.520(3) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
S1C O3C 1.4678(19) . ?
S1C O2C 1.4717(16) . ?
S1C O4C 1.472(2) . ?
S1C O1C 1.4800(17) . ?
S1D O4D 1.473(3) . ?
S1D O1D 1.473(2) . ?
S1D O2D 1.474(2) . ?
S1D O3D 1.477(2) . ?
S1D' O4D' 1.472(3) . ?
S1D' O2D' 1.475(3) . ?
S1D' O1D' 1.475(3) . ?
S1D' O3D' 1.476(3) . ?
O1S H1SA 0.871(15) . ?
O1S H1SB 0.860(15) . ?
O2S H2SA 0.869(15) . ?
O2S H2SB 0.852(15) . ?
O3S H3SA 0.856(15) . ?
O3S H3SB 0.854(15) . ?
O4S H4SA 0.851(15) . ?
O4S H4SB 0.908(15) . ?
O5S H5SA 0.878(15) . ?
O5S H5SB 0.876(15) . ?
O6S H6SA 0.854(15) . ?
O6S H6SB 0.861(15) . ?
O7S H7SA 0.850(15) . ?
O7S H7SB 0.873(15) . ?
O8S H8SA 0.847(16) . ?
O8S H8SB 0.855(16) . ?
O9S H9SA 0.889(16) . ?
O9S H9SB 0.902(16) . ?
