#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011412.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_2011412
loop_
_publ_author_name
'Hempel, Andrew'
'Camerman, Norman'
'Mastropaolo, Donald'
'Camerman, Arthur'
_publ_section_title
;
The antifolate trimetrexate: observation of the enzyme-binding conformation
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1225
_journal_page_last               1227
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         '4C19 H23 N5 O3, 2C2 H6 O S, 3H2 O'
_chemical_formula_sum            'C80 H110 N20 O17 S2'
_chemical_formula_weight         1688.02
_chemical_name_common            Trimetrexate
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.676(3)
_cell_angle_beta                 66.289(2)
_cell_angle_gamma                80.050(3)
_cell_formula_units_Z            2
_cell_length_a                   16.124(2)
_cell_length_b                   16.371(2)
_cell_length_c                   17.7660(10)
_cell_measurement_temperature    100(2)
_cell_volume                     4214.4(8)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.330
_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               2011412
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
C1A .3884(2) .2290(2) .5196(2) .0306(9) Uani d . 1 . . C
C2A .3911(2) .1537(2) .56635(19) .0315(9) Uani d . 1 . . C
C3A .4721(2) .0975(2) .5452(2) .0341(10) Uani d . 1 . . C
H3A .4726 .0468 .5765 .0264(15) Uiso calc R 1 . . H
C4A .5501(2) .1155(2) .47994(19) .0342(10) Uani d . 1 . . C
H4A .6029 .0776 .4683 .0264(15) Uiso calc R 1 . . H
N5A .63273(18) .20490(18) .36555(15) .0288(7) Uani d . 1 . . N
C6A .6309(2) .2746(2) .31824(19) .0290(9) Uani d . 1 . . C
N7A .5562(2) .33161(19) .32545(16) .0302(7) Uani d . 1 . . N
C8A .4775(2) .3201(2) .38924(19) .0285(9) Uani d . 1 . . C
C9A .4699(2) .2479(2) .44848(19) .0280(9) Uani d . 1 . . C
C10A .5513(2) .1909(2) .43019(19) .0291(9) Uani d . 1 . . C
C11A .3020(2) .2895(2) .5455(2) .0385(10) Uani d . 1 . . C
H11A .2566 .2659 .5941 .0478(16) Uiso calc R 1 . . H
H11B .2799 .3005 .5019 .0478(16) Uiso calc R 1 . . H
H11C .3144 .3405 .5572 .0478(16) Uiso calc R 1 . . H
N12A .7108(2) .2920(2) .25637(19) .0360(9) Uani d . 1 . . N
N13A .4065(2) .3773(2) .3897(2) .0404(9) Uani d . 1 . . N
C14A .3066(2) .1290(2) .6414(2) .0338(10) Uani d . 1 . . C
H14A .2892 .1693 .6818 .0264(15) Uiso calc R 1 . . H
H14B .2564 .1318 .6238 .0264(15) Uiso calc R 1 . . H
N15A .3196(2) .0466(2) .68071(17) .0335(8) Uani d . 1 . . N
C16A .3481(2) .0309(2) .74604(19) .0300(9) Uani d . 1 . . C
C17A .3826(2) .0909(2) .7694(2) .0347(10) Uani d . 1 . . C
H17A .3894 .1426 .7396 .0264(15) Uiso calc R 1 . . H
C18A .4072(2) .0734(3) .8379(2) .0338(10) Uani d . 1 . . C
C19A .3979(2) -.0035(3) .8827(2) .0309(9) Uani d . 1 . . C
C20A .3652(2) -.0643(2) .85776(19) .0293(9) Uani d . 1 . . C
C21A .3411(2) -.0478(2) .78995(19) .0274(9) Uani d . 1 . . C
H21A .3203 -.0889 .7735 .0264(15) Uiso calc R 1 . . H
O22A .43835(19) .13345(19) .86320(15) .0501(8) Uani d . 1 . . O
C23A .5237(3) .1521(3) .8135(3) .0738(16) Uani d . 1 . . C
H23A .5665 .1024 .8071 .0478(16) Uiso calc R 1 . . H
H23B .5404 .1919 .8378 .0478(16) Uiso calc R 1 . . H
H23C .5242 .1752 .7604 .0478(16) Uiso calc R 1 . . H
O24A .41628(16) -.02002(16) .95432(13) .0367(7) Uani d . 1 . . O
C25A .5040(3) -.0685(3) .9405(2) .0397(10) Uani d . 1 . . C
H25A .5111 -.1145 .9096 .0478(16) Uiso calc R 1 . . H
H25B .5077 -.0890 .9926 .0478(16) Uiso calc R 1 . . H
H25C .5515 -.0342 .9101 .0478(16) Uiso calc R 1 . . H
O26A .35833(16) -.13854(16) .90676(13) .0361(7) Uani d . 1 . . O
C27A .3344(3) -.2051(3) .8794(2) .0428(11) Uani d . 1 . . C
H27A .2766 -.1885 .8745 .0478(16) Uiso calc R 1 . . H
H27B .3302 -.2528 .9185 .0478(16) Uiso calc R 1 . . H
H27C .3803 -.2188 .8266 .0478(16) Uiso calc R 1 . . H
C1B .5634(2) .5593(2) .02767(19) .0268(9) Uani d . 1 . . C
C2B .5550(2) .6213(2) -.03224(19) .0296(9) Uani d . 1 . . C
C3B .4889(2) .6908(2) -.0102(2) .0322(9) Uani d . 1 . . C
H3B .4868 .7330 -.0508 .0264(15) Uiso calc R 1 . . H
C4B .4276(2) .6987(2) .06890(19) .0283(9) Uani d . 1 . . C
H4B .3845 .7457 .0817 .0264(15) Uiso calc R 1 . . H
N5B .36028(18) .64222(19) .20859(16) .0287(7) Uani d . 1 . . N
C6B .3613(2) .5785(2) .2640(2) .0294(9) Uani d . 1 . . C
N7B .42905(19) .5143(2) .25532(16) .0317(8) Uani d . 1 . . N
C8B .5009(2) .5108(2) .1822(2) .0274(9) Uani d . 1 . . C
C9B .5008(2) .5685(2) .1119(2) .0278(9) Uani d . 1 . . C
C10B .4297(2) .6357(2) .13101(19) .0271(9) Uani d . 1 . . C
C11B .6336(2) .4835(2) .0015(2) .0351(10) Uani d . 1 . . C
H11D .6502 .4783 -.0561 .0478(16) Uiso calc R 1 . . H
H11E .6083 .4347 .0332 .0478(16) Uiso calc R 1 . . H
H11F .6869 .4897 .0107 .0478(16) Uiso calc R 1 . . H
N12B .2867(2) .5757(2) .33609(18) .0351(9) Uani d . 1 . . N
N13B .5685(2) .4514(2) .18107(19) .0390(10) Uani d . 1 . . N
C14B .6171(2) .6122(2) -.12352(19) .0335(9) Uani d . 1 . . C
H14C .6802 .6080 -.1297 .0264(15) Uiso calc R 1 . . H
H14D .6089 .5607 -.1391 .0264(15) Uiso calc R 1 . . H
N15B .6001(2) .6798(2) -.17920(17) .0372(9) Uani d . 1 . . N
C16B .6344(2) .7539(2) -.1919(2) .0324(10) Uani d . 1 . . C
C17B .6801(2) .7709(2) -.1452(2) .0316(9) Uani d . 1 . . C
H17B .6855 .7325 -.1029 .0264(15) Uiso calc R 1 . . H
C18B .7177(2) .8448(2) -.1613(2) .0323(9) Uani d . 1 . . C
C19B .7115(3) .9035(2) -.2263(2) .0337(9) Uani d . 1 . . C
C20B .6624(2) .8867(3) -.2702(2) .0342(10) Uani d . 1 . . C
C21B .6235(2) .8142(2) -.25381(19) .0319(9) Uani d . 1 . . C
H21B .5902 .8050 -.2834 .0264(15) Uiso calc R 1 . . H
O22B .76314(17) .86766(17) -.11841(14) .0405(7) Uani d . 1 . . O
C23B .7498(3) .8248(3) -.0391(2) .0493(12) Uani d . 1 . . C
H23D .6857 .8286 -.0055 .0478(16) Uiso calc R 1 . . H
H23E .7802 .8497 -.0132 .0478(16) Uiso calc R 1 . . H
H23F .7746 .7674 -.0454 .0478(16) Uiso calc R 1 . . H
O24B .74881(18) .97609(17) -.24214(14) .0419(7) Uani d . 1 . . O
C25B .8423(3) .9684(3) -.3003(2) .0501(12) Uani d . 1 . . C
H25D .8788 .9281 -.2778 .0478(16) Uiso calc R 1 . . H
H25E .8648 1.0213 -.3111 .0478(16) Uiso calc R 1 . . H
H25F .8456 .9508 -.3508 .0478(16) Uiso calc R 1 . . H
O26B .65810(17) .94779(17) -.33095(14) .0416(7) Uani d . 1 . . O
C27B .6039(3) .9377(3) -.3747(2) .0450(11) Uani d . 1 . . C
H27D .6267 .8869 -.4015 .0478(16) Uiso calc R 1 . . H
H27E .6067 .9838 -.4154 .0478(16) Uiso calc R 1 . . H
H27F .5417 .9357 -.3368 .0478(16) Uiso calc R 1 . . H
C1C 1.0667(2) .0677(2) .01269(19) .0264(9) Uani d . 1 . . C
C2C 1.0541(2) .1279(2) -.04736(19) .0282(9) Uani d . 1 . . C
C3C .9836(2) .1942(2) -.02490(19) .0288(9) Uani d . 1 . . C
H3C .9781 .2352 -.0653 .0264(15) Uiso calc R 1 . . H
C4C .9224(2) .2002(2) .05537(19) .0297(9) Uani d . 1 . . C
H4C .8763 .2449 .0685 .0264(15) Uiso calc R 1 . . H
N5C .86151(18) .14490(19) .19564(15) .0286(7) Uani d . 1 . . N
C6C .8698(2) .0860(2) .25226(19) .0278(9) Uani d . 1 . . C
N7C .94177(19) .02541(19) .24331(15) .0274(7) Uani d . 1 . . N
C8C 1.0087(2) .0196(2) .16872(19) .0259(9) Uani d . 1 . . C
C9C 1.0047(2) .0739(2) .09776(19) .0266(9) Uani d . 1 . . C
C10C .9293(2) .1393(2) .1177(2) .0280(9) Uani d . 1 . . C
C11C 1.1419(2) -.0037(2) -.0129(2) .0344(10) Uani d . 1 . . C
H11G 1.1908 .0043 .0020 .0478(16) Uiso calc R 1 . . H
H11H 1.1187 -.0549 .0144 .0478(16) Uiso calc R 1 . . H
H11I 1.1643 -.0062 -.0716 .0478(16) Uiso calc R 1 . . H
N12C .7979(2) .0818(2) .32715(18) .0317(8) Uani d . 1 . . N
N13C 1.0767(2) -.0412(2) .16541(19) .0343(9) Uani d . 1 . . N
C14C 1.1147(2) .1200(2) -.13932(19) .0335(10) Uani d . 1 . . C
H14E 1.1131 .0653 -.1531 .0264(15) Uiso calc R 1 . . H
H14F 1.1773 .1240 -.1477 .0264(15) Uiso calc R 1 . . H
N15C 1.0887(2) .1818(2) -.19516(18) .0354(9) Uani d . 1 . . N
C16C 1.1155(2) .2596(2) -.2177(2) .0326(10) Uani d . 1 . . C
C17C 1.1694(2) .2881(2) -.1843(2) .0338(10) Uani d . 1 . . C
H17C 1.1858 .2545 -.1443 .0264(15) Uiso calc R 1 . . H
C18C 1.1983(2) .3659(3) -.2105(2) .0357(10) Uani d . 1 . . C
C19C 1.1751(2) .4178(2) -.2711(2) .0338(10) Uani d . 1 . . C
C20C 1.1201(2) .3896(3) -.3031(2) .0343(10) Uani d . 1 . . C
C21C 1.0896(2) .3125(3) -.2767(2) .0346(10) Uani d . 1 . . C
H21C 1.0519 .2954 -.2980 .0264(15) Uiso calc R 1 . . H
O22C 1.25143(18) .39887(17) -.18035(14) .0437(7) Uani d . 1 . . O
C23C 1.2730(3) .3496(3) -.1156(3) .0570(13) Uani d . 1 . . C
H23G 1.3029 .2958 -.1336 .0478(16) Uiso calc R 1 . . H
H23H 1.3129 .3767 -.1020 .0478(16) Uiso calc R 1 . . H
H23I 1.2179 .3434 -.0678 .0478(16) Uiso calc R 1 . . H
O24C 1.21111(17) .49229(17) -.30187(14) .0410(7) Uani d . 1 . . O
C25C 1.1461(3) .5658(3) -.2762(2) .0458(11) Uani d . 1 . . C
H25G 1.1203 .5642 -.2170 .0478(16) Uiso calc R 1 . . H
H25H 1.1766 .6146 -.2986 .0478(16) Uiso calc R 1 . . H
H25I 1.0984 .5676 -.2958 .0478(16) Uiso calc R 1 . . H
O26C 1.10361(17) .44335(16) -.36433(14) .0385(7) Uani d . 1 . . O
C27C 1.0541(3) .4155(3) -.4050(2) .0447(11) Uani d . 1 . . C
H27G .9922 .4122 -.3671 .0478(16) Uiso calc R 1 . . H
H27H 1.0549 .4541 -.4513 .0478(16) Uiso calc R 1 . . H
H27I 1.0822 .3616 -.4237 .0478(16) Uiso calc R 1 . . H
C1D -.0953(2) .7583(2) .52608(19) .0293(9) Uani d . 1 . . C
C2D -.0941(2) .6861(2) .57858(19) .0308(9) Uani d . 1 . . C
C3D -.0104(2) .6356(2) .5665(2) .0338(10) Uani d . 1 . . C
H3D -.0089 .5903 .6044 .0264(15) Uiso calc R 1 . . H
C4D .0690(2) .6507(2) .50095(19) .0324(9) Uani d . 1 . . C
H4D .1231 .6160 .4950 .0264(15) Uiso calc R 1 . . H
N5D .14782(19) .72581(19) .37412(15) .0309(8) Uani d . 1 . . N
C6D .1446(2) .7865(2) .3169(2) .0291(9) Uani d . 1 . . C
N7D .07076(19) .84447(19) .32154(16) .0300(7) Uani d . 1 . . N
C8D -.0052(2) .8418(2) .3911(2) .0310(9) Uani d . 1 . . C
C9D -.0130(2) .7747(2) .45613(19) .0290(9) Uani d . 1 . . C
C10D .0686(2) .7187(2) .44284(19) .0296(9) Uani d . 1 . . C
C11D -.1844(2) .8154(2) .5425(2) .0377(10) Uani d . 1 . . C
H11J -.2326 .7908 .5875 .0478(16) Uiso calc R 1 . . H
H11K -.1787 .8682 .5563 .0478(16) Uiso calc R 1 . . H
H11L -.1983 .8234 .4940 .0478(16) Uiso calc R 1 . . H
N12D .2214(2) .7939(2) .24910(18) .0350(9) Uani d . 1 . . N
N13D -.0715(2) .9046(2) .3927(2) .0438(10) Uani d . 1 . . N
C14D -.1817(2) .6574(2) .6469(2) .0339(10) Uani d . 1 . . C
H14G -.2287 .6638 .6247 .0264(15) Uiso calc R 1 . . H
H14H -.2027 .6935 .6913 .0264(15) Uiso calc R 1 . . H
N15D -.1710(2) .5721(2) .68058(17) .0343(8) Uani d . 1 . . N
C16D -.1497(2) .5498(3) .7501(2) .0329(10) Uani d . 1 . . C
C17D -.1619(2) .4695(2) .78974(19) .0295(9) Uani d . 1 . . C
H17D -.1829 .4318 .7693 .0264(15) Uiso calc R 1 . . H
C18D -.1422(2) .4472(2) .8598(2) .0295(9) Uani d . 1 . . C
C19D -.1113(2) .5041(2) .89089(19) .0297(9) Uani d . 1 . . C
C20D -.0984(2) .5828(2) .8513(2) .0305(9) Uani d . 1 . . C
C21D -.1179(2) .6064(2) .78055(19) .0323(9) Uani d . 1 . . C
H21D -.1095 .6594 .7540 .0264(15) Uiso calc R 1 . . H
O22D -.15137(16) .37041(16) .90407(13) .0346(6) Uani d . 1 . . O
C23D -.1749(3) .3081(3) .8709(2) .0421(11) Uani d . 1 . . C
H23J -.1279 .2966 .8180 .0478(16) Uiso calc R 1 . . H
H23K -.1811 .2583 .9075 .0478(16) Uiso calc R 1 . . H
H23L -.2317 .3274 .8646 .0478(16) Uiso calc R 1 . . H
O24D -.09359(16) .47976(16) .96293(12) .0336(6) Uani d . 1 . . O
C25D -.0053(3) .4303(3) .9456(2) .0389(10) Uani d . 1 . . C
H25J .0421 .4642 .9134 .0478(16) Uiso calc R 1 . . H
H25K .0013 .4094 .9965 .0478(16) Uiso calc R 1 . . H
H25L -.0007 .3845 .9154 .0478(16) Uiso calc R 1 . . H
O26D -.06626(17) .63389(16) .88488(14) .0394(7) Uani d . 1 . . O
C27D -.0396(3) .7114(3) .8389(2) .0489(11) Uani d . 1 . . C
H27J -.0913 .7446 .8312 .0478(16) Uiso calc R 1 . . H
H27K -.0175 .7408 .8686 .0478(16) Uiso calc R 1 . . H
H27L .0079 .7006 .7860 .0478(16) Uiso calc R 1 . . H
S1 .52004(8) .60969(8) .42897(6) .0550(3) Uani d . 1 . . S
O10 .4202(2) .6042(2) .47965(18) .0783(11) Uani d . 1 . . O
C10 .5622(3) .5290(3) .3629(2) .0539(12) Uani d . 1 . . C
H10A .5245 .5311 .3322 .090(5) Uiso calc R 1 . . H
H10B .6237 .5355 .3254 .090(5) Uiso calc R 1 . . H
H10C .5614 .4764 .3949 .090(5) Uiso calc R 1 . . H
C11 .5236(4) .6931(3) .3520(3) .0740(15) Uani d . 1 . . C
H11M .4963 .7440 .3778 .090(5) Uiso calc R 1 . . H
H11N .5859 .6978 .3159 .090(5) Uiso calc R 1 . . H
H11O .4905 .6825 .3208 .090(5) Uiso calc R 1 . . H
S2 .81210(8) .11711(8) .52811(6) .0506(3) Uani d . 1 . . S
O20 .80403(18) .04328(17) .49061(14) .0480(8) Uani d . 1 . . O
C20 .7034(3) .1397(3) .6094(2) .0562(13) Uani d . 1 . . C
H20A .6564 .1471 .588 .090(5) Uiso calc R 1 . . H
H20B .7021 .1897 .6323 .090(5) Uiso calc R 1 . . H
H20C .6932 .0944 .6516 .090(5) Uiso calc R 1 . . H
C21 .8023(3) .2082(3) .4606(3) .0655(14) Uani d . 1 . . C
H21E .8555 .2066 .4101 .090(5) Uiso calc R 1 . . H
H21F .7970 .2571 .4869 .090(5) Uiso calc R 1 . . H
H21G .7490 .2094 .4487 .090(5) Uiso calc R 1 . . H
O1 .27720(19) .92696(19) .10636(15) .0400(8) Uani d . 1 . . O
O2 .77114(19) .4361(2) .11907(16) .0414(8) Uani d . 1 . . O
O3 .2827(2) .5073(2) .50438(16) .0490(8) Uani d . 1 . . O
H12G .269(2) .749(2) .2418(18) .0264(15) Uiso d . 1 . . H
H15D -.195(2) .537(2) .6678(19) .0264(15) Uiso d . 1 . . H
H12A .755(2) .255(2) .2439(19) .0264(15) Uiso d . 1 . . H
H12E .752(2) .122(2) .3346(19) .0264(15) Uiso d . 1 . . H
H15A .293(2) .006(2) .6728(19) .0264(15) Uiso d . 1 . . H
H12B .716(2) .332(2) .2244(19) .0264(15) Uiso d . 1 . . H
H13C .613(2) .450(2) .146(2) .0264(15) Uiso d . 1 . . H
H12C .293(2) .548(2) .3731(19) .0264(15) Uiso d . 1 . . H
H13A .418(2) .420(2) .3487(19) .0264(15) Uiso d . 1 . . H
H13E 1.076(2) -.069(2) .21(2) .0264(15) Uiso d . 1 . . H
H12H .227(2) .824(2) .214(2) .0264(15) Uiso d . 1 . . H
H13B .357(2) .382(2) .4318(19) .0264(15) Uiso d . 1 . . H
H13G -.115(2) .916(2) .4384(19) .0264(15) Uiso d . 1 . . H
H12F .811(2) .055(2) .363(2) .0264(15) Uiso d . 1 . . H
H13F 1.124(2) -.040(2) .1296(19) .0264(15) Uiso d . 1 . . H
H13D .565(2) .421(2) .228(2) .0264(15) Uiso d . 1 . . H
H12D .251(2) .624(2) .3504(19) .0264(15) Uiso d . 1 . . H
H15B .585(2) .663(2) -.21(2) .0264(15) Uiso d . 1 . . H
H13H -.064(2) .943(2) .351(19) .0264(15) Uiso d . 1 . . H
H15C 1.063(2) .167(2) -.216(2) .0264(15) Uiso d . 1 . . H
H11 .280(3) .966(3) .131(2) .060(6) Uiso d . 1 . . H
H12 .313(3) .935(3) .063(2) .060(6) Uiso d . 1 . . H
H21 .806(3) .443(3) .076(2) .060(6) Uiso d . 1 . . H
H22 .769(3) .482(3) .143(2) .060(6) Uiso d . 1 . . H
H31 .327(3) .540(3) .506(2) .060(6) Uiso d . 1 . . H
H32 .249(3) .507(3) .553(2) .060(6) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1A .031(2) .030(2) .0268(19) .0006(19) -.0094(17) .0024(17)
C2A .030(2) .033(3) .0232(18) -.001(2) -.0060(16) .0059(17)
C3A .038(2) .028(2) .0270(19) .002(2) -.0085(18) .0077(17)
C4A .030(2) .032(3) .028(2) .0041(19) -.0055(17) .0058(18)
N5A .0237(17) .028(2) .0240(15) .0008(15) -.0029(13) .0069(14)
C6A .028(2) .029(2) .0225(19) -.004(2) -.0036(17) .0017(18)
N7A .0303(19) .026(2) .0259(16) .0041(16) -.0065(14) .0022(14)
C8A .024(2) .029(2) .0235(19) .0039(19) -.0036(16) -.0014(17)
C9A .026(2) .029(2) .0216(18) .0006(18) -.0056(16) .0022(16)
C10A .030(2) .030(2) .0231(18) .0030(19) -.0096(17) .0005(17)
C11A .031(2) .035(3) .030(2) .002(2) .0006(17) .0128(18)
N12A .033(2) .027(2) .0322(19) .0052(17) -.0041(17) .0108(15)
N13A .027(2) .040(2) .0324(19) .0020(19) .0023(15) .0159(17)
C14A .028(2) .038(3) .0284(19) -.0028(19) -.0067(17) .0030(18)
N15A .037(2) .030(2) .0267(16) -.0049(16) -.0089(15) .0069(15)
C16A .023(2) .040(3) .0196(18) -.0041(19) -.0006(16) -.0008(18)
C17A .033(2) .034(3) .026(2) -.008(2) .0001(17) .0047(18)
C18A .028(2) .038(3) .026(2) -.004(2) .0011(17) -.0070(19)
C19A .024(2) .040(3) .0237(19) .0019(19) -.0065(16) -.0047(19)
C20A .019(2) .035(3) .0246(19) .0001(18) -.0018(16) .0034(18)
C21A .022(2) .030(2) .0252(19) -.0046(18) -.0049(16) .0020(17)
O22A .0468(18) .061(2) .0374(15) -.0242(16) -.0030(13) -.0076(15)
C23A .086(4) .082(4) .060(3) -.038(3) -.025(3) -.004(3)
O24A .0293(15) .0478(19) .0274(13) .0013(14) -.0071(11) -.0043(12)
C25A .040(3) .045(3) .033(2) .004(2) -.0155(18) -.0056(19)
O26A .0387(16) .0379(18) .0318(13) -.0110(14) -.0152(12) .0089(13)
C27A .042(3) .042(3) .045(2) -.010(2) -.022(2) .014(2)
C1B .0183(19) .029(2) .0275(19) -.0031(18) -.0040(15) .0005(17)
C2B .023(2) .033(3) .0265(19) -.0027(19) -.0057(16) .0020(18)
C3B .034(2) .026(2) .031(2) -.003(2) -.0123(18) .0110(17)
C4B .023(2) .026(2) .030(2) -.0006(17) -.0066(16) .0040(17)
N5B .0212(16) .035(2) .0232(15) .0021(15) -.0055(13) .0039(14)
C6B .026(2) .033(3) .0241(19) -.003(2) -.0083(17) .0062(18)
N7B .0248(18) .034(2) .0272(16) .0022(16) -.0061(14) .0073(14)
C8B .025(2) .025(2) .029(2) .0004(19) -.0109(17) .0033(17)
C9B .022(2) .026(2) .031(2) .0000(18) -.0094(16) .0041(17)
C10B .024(2) .029(2) .0236(18) -.0024(18) -.0050(16) -.0001(17)
C11B .030(2) .037(3) .0282(19) .001(2) -.0063(17) .0043(18)
N12B .034(2) .034(2) .0229(18) .0083(17) -.0039(16) .0058(16)
N13B .030(2) .043(2) .0245(18) .005(2) .0004(15) .0110(17)
C14B .031(2) .035(3) .0277(19) -.0077(19) -.0055(17) .0039(18)
N15B .043(2) .044(3) .0233(18) -.0103(18) -.0115(15) .0021(16)
C16B .024(2) .036(3) .029(2) -.005(2) -.0005(17) -.0054(19)
C17B .026(2) .034(3) .0271(19) -.0018(19) -.0040(17) .0032(17)
C18B .030(2) .034(3) .0248(19) -.001(2) -.0034(17) -.0030(18)
C19B .037(2) .028(3) .029(2) -.007(2) -.0054(18) .0035(18)
C20B .032(2) .036(3) .0230(19) .005(2) -.0042(17) .0055(18)
C21B .030(2) .041(3) .0209(18) -.006(2) -.0074(16) .0050(18)
O22B .0439(16) .0418(19) .0342(14) -.0126(14) -.0146(13) .0091(13)
C23B .060(3) .058(3) .030(2) -.019(3) -.019(2) .011(2)
O24B .0460(18) .0376(19) .0357(14) -.0083(15) -.0111(13) .0060(13)
C25B .053(3) .053(3) .040(2) -.023(2) -.012(2) .010(2)
O26B .0429(17) .0454(19) .0310(14) -.0022(14) -.0145(13) .0100(13)
C27B .039(2) .049(3) .037(2) .000(2) -.013(2) .014(2)
C1C .020(2) .028(2) .0270(19) -.0041(18) -.0066(16) .0029(17)
C2C .026(2) .029(2) .0237(18) -.0040(19) -.0044(16) .0024(17)
C3C .032(2) .026(2) .0272(19) -.0055(19) -.0116(17) .0070(17)
C4C .023(2) .026(2) .033(2) .0004(18) -.0066(17) .0022(17)
N5C .0256(17) .031(2) .0208(15) .0001(15) -.0031(13) .0029(14)
C6C .026(2) .030(2) .0225(19) -.0027(19) -.0053(17) -.0014(17)
N7C .0230(17) .030(2) .0224(15) .0015(15) -.0060(13) .0039(13)
C8C .019(2) .028(2) .0277(19) -.0034(18) -.0079(16) .0037(17)
C9C .028(2) .023(2) .0262(19) -.0069(18) -.0084(16) .0040(16)
C10C .024(2) .030(2) .029(2) -.0039(18) -.0105(17) .0044(17)
C11C .032(2) .042(3) .0243(19) -.002(2) -.0075(16) -.0012(18)
N12C .0244(19) .034(2) .0248(17) .0066(16) -.0042(15) .0066(15)
N13C .027(2) .040(2) .0224(18) .0013(19) -.0011(14) .0078(16)
C14C .038(2) .030(2) .0275(19) -.007(2) -.0087(17) .0046(18)
N15C .040(2) .039(2) .0255(17) -.0110(18) -.0112(15) .0037(16)
C16C .028(2) .034(3) .0230(19) -.005(2) .0023(17) .0002(18)
C17C .033(2) .036(3) .0254(19) -.003(2) -.0067(17) .0032(18)
C18C .034(2) .042(3) .027(2) -.010(2) -.0061(18) -.0027(19)
C19C .033(2) .031(3) .029(2) -.006(2) -.0050(18) .0067(18)
C20C .030(2) .037(3) .0249(19) .001(2) -.0024(17) .0024(19)
C21C .034(2) .041(3) .0249(19) -.004(2) -.0079(17) -.0012(19)
O22C .0495(17) .0422(19) .0423(15) -.0098(15) -.0237(14) .0096(14)
C23C .073(3) .044(3) .074(3) -.014(3) -.052(3) .010(2)
O24C .0407(17) .0322(18) .0429(15) -.0041(15) -.0130(13) .0092(13)
C25C .048(3) .039(3) .049(2) -.002(2) -.021(2) .004(2)
O26C .0460(17) .0311(17) .0347(14) .0002(14) -.0167(13) .0057(13)
C27C .061(3) .037(3) .037(2) .001(2) -.024(2) -.002(2)
C1D .024(2) .032(2) .0268(19) -.0009(18) -.0068(16) -.0002(17)
C2D .032(2) .030(2) .0230(18) -.004(2) -.0050(16) .0046(17)
C3D .038(2) .031(2) .027(2) -.001(2) -.0128(18) .0098(17)
C4D .023(2) .036(3) .0280(19) .0046(18) -.0055(17) .0035(18)
N5D .0267(18) .035(2) .0204(15) -.0013(15) -.0010(13) .0039(14)
C6D .027(2) .028(2) .025(2) -.0024(19) -.0035(17) -.0002(18)
N7D .0273(18) .026(2) .0276(16) .0015(16) -.0058(14) .0045(14)
C8D .029(2) .031(3) .026(2) .001(2) -.0071(17) .0045(17)
C9D .030(2) .026(2) .0269(19) -.0008(19) -.0096(17) .0034(17)
C10D .033(2) .026(2) .0248(19) .0002(19) -.0094(17) .0037(17)
C11D .031(2) .039(3) .030(2) -.001(2) -.0034(17) .0091(18)
N12D .033(2) .027(2) .0269(18) .0055(17) -.0003(17) .0103(15)
N13D .033(2) .045(3) .0256(18) .0112(19) .0040(15) .0144(17)
C14D .027(2) .039(3) .030(2) -.0007(19) -.0091(17) .0061(18)
N15D .037(2) .037(2) .0261(17) -.0061(17) -.0118(14) .0094(16)
C16D .021(2) .042(3) .0247(19) .0021(19) -.0032(16) .0050(19)
C17D .025(2) .034(3) .0251(19) -.0026(18) -.0073(16) .0022(17)
C18D .022(2) .032(3) .0242(19) -.0035(18) -.0013(16) .0063(18)
C19D .022(2) .038(3) .0232(19) .0019(19) -.0082(16) .0047(18)
C20D .027(2) .032(3) .029(2) -.0040(19) -.0088(17) .0047(18)
C21D .028(2) .034(3) .027(2) -.0026(19) -.0062(17) .0078(18)
O22D .0391(16) .0317(17) .0328(14) -.0068(13) -.0158(12) .0066(13)
C23D .039(2) .040(3) .044(2) -.006(2) -.0167(19) .012(2)
O24D .0318(15) .0383(17) .0263(13) .0024(13) -.0111(11) .0026(12)
C25D .042(3) .038(3) .035(2) .005(2) -.0182(19) .0002(19)
O26D .0492(17) .0326(18) .0400(15) -.0098(14) -.0222(13) .0063(13)
C27D .056(3) .040(3) .058(3) -.013(2) -.030(2) .003(2)
S1 .0592(8) .0563(9) .0477(6) -.0058(7) -.0212(6) .0004(6)
O10 .046(2) .098(3) .069(2) -.013(2) .0031(17) -.011(2)
C10 .057(3) .049(3) .054(3) -.010(2) -.021(2) .002(2)
C11 .092(4) .061(4) .066(3) -.008(3) -.033(3) .010(3)
S2 .0513(7) .0598(9) .0377(6) -.0044(6) -.0177(5) .0040(6)
O20 .0603(19) .0409(19) .0337(14) .0074(15) -.0158(13) .0010(13)
C20 .051(3) .063(4) .052(3) -.002(3) -.018(2) -.008(2)
C21 .087(4) .058(4) .060(3) -.022(3) -.038(3) .012(3)
O1 .0336(17) .046(2) .0297(15) -.0043(15) -.0044(12) .0056(14)
O2 .0370(17) .046(2) .0326(16) -.0083(16) -.0072(13) .0075(14)
O3 .047(2) .052(2) .0333(15) .0020(16) -.0062(14) .0064(15)
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
C1A C2A . 1.389(5) ?
C1A C9A . 1.452(4) ?
C1A C11A . 1.508(5) ?
C2A C3A . 1.408(5) ?
C2A C14A . 1.540(4) ?
C3A C4A . 1.367(5) ?
C3A H3A . .9300 ?
C4A C10A . 1.407(5) ?
C4A H4A . .9300 ?
N5A C6A . 1.319(4) ?
N5A C10A . 1.382(4) ?
C6A N12A . 1.359(4) ?
C6A N7A . 1.364(4) ?
N7A C8A . 1.340(4) ?
C8A N13A . 1.346(5) ?
C8A C9A . 1.451(5) ?
C9A C10A . 1.423(5) ?
C11A H11A . .9600 ?
C11A H11B . .9600 ?
C11A H11C . .9600 ?
N12A H12A . .83(3) ?
N12A H12B . .80(3) ?
N13A H13A . .92(3) ?
N13A H13B . .84(3) ?
C14A N15A . 1.449(5) ?
C14A H14A . .9700 ?
C14A H14B . .9700 ?
N15A C16A . 1.387(4) ?
N15A H15A . .90(3) ?
C16A C17A . 1.393(5) ?
C16A C21A . 1.404(5) ?
C17A C18A . 1.403(5) ?
C17A H17A . .9300 ?
C18A O22A . 1.378(4) ?
C18A C19A . 1.386(5) ?
C19A O24A . 1.399(4) ?
C19A C20A . 1.401(5) ?
C20A O26A . 1.382(4) ?
C20A C21A . 1.386(4) ?
C21A H21A . .9300 ?
O22A C23A . 1.362(5) ?
C23A H23A . .9600 ?
C23A H23B . .9600 ?
C23A H23C . .9600 ?
O24A C25A . 1.442(4) ?
C25A H25A . .9600 ?
C25A H25B . .9600 ?
C25A H25C . .9600 ?
O26A C27A . 1.421(4) ?
C27A H27A . .9600 ?
C27A H27B . .9600 ?
C27A H27C . .9600 ?
C1B C2B . 1.392(5) ?
C1B C9B . 1.442(4) ?
C1B C11B . 1.514(5) ?
C2B C3B . 1.399(5) ?
C2B C14B . 1.539(4) ?
C3B C4B . 1.364(4) ?
C3B H3B . .9300 ?
C4B C10B . 1.405(5) ?
C4B H4B . .9300 ?
N5B C6B . 1.330(4) ?
N5B C10B . 1.387(4) ?
C6B N7B . 1.355(4) ?
C6B N12B . 1.361(4) ?
N7B C8B . 1.349(4) ?
C8B N13B . 1.325(5) ?
C8B C9B . 1.453(5) ?
C9B C10B . 1.413(5) ?
C11B H11D . .9600 ?
C11B H11E . .9600 ?
C11B H11F . .9600 ?
N12B H12C . .78(3) ?
N12B H12D . .89(3) ?
N13B H13C . .74(3) ?
N13B H13D . .89(3) ?
C14B N15B . 1.441(5) ?
C14B H14C . .9700 ?
C14B H14D . .9700 ?
N15B C16B . 1.371(5) ?
N15B H15B . .78(3) ?
C16B C17B . 1.393(5) ?
C16B C21B . 1.413(5) ?
C17B C18B . 1.388(5) ?
C17B H17B . .9300 ?
C18B O22B . 1.372(4) ?
C18B C19B . 1.416(5) ?
C19B O24B . 1.367(4) ?
C19B C20B . 1.394(5) ?
C20B O26B . 1.377(4) ?
C20B C21B . 1.378(5) ?
C21B H21B . .9300 ?
O22B C23B . 1.430(4) ?
C23B H23D . .9600 ?
C23B H23E . .9600 ?
C23B H23F . .9600 ?
O24B C25B . 1.440(4) ?
C25B H25D . .9600 ?
C25B H25E . .9600 ?
C25B H25F . .9600 ?
O26B C27B . 1.425(4) ?
C27B H27D . .9600 ?
C27B H27E . .9600 ?
C27B H27F . .9600 ?
C1C C2C . 1.397(5) ?
C1C C9C . 1.445(4) ?
C1C C11C . 1.506(5) ?
C2C C3C . 1.402(5) ?
C2C C14C . 1.541(4) ?
C3C C4C . 1.376(4) ?
C3C H3C . .9300 ?
C4C C10C . 1.405(5) ?
C4C H4C . .9300 ?
N5C C6C . 1.320(4) ?
N5C C10C . 1.380(4) ?
C6C N7C . 1.362(4) ?
C6C N12C . 1.371(4) ?
N7C C8C . 1.334(4) ?
C8C N13C . 1.336(5) ?
C8C C9C . 1.451(5) ?
C9C C10C . 1.437(5) ?
C11C H11G . .9600 ?
C11C H11H . .9600 ?
C11C H11I . .9600 ?
N12C H12E . .88(4) ?
N12C H12F . .80(3) ?
N13C H13E . .85(3) ?
N13C H13F . .78(3) ?
C14C N15C . 1.442(5) ?
C14C H14E . .9700 ?
C14C H14F . .9700 ?
N15C C16C . 1.370(5) ?
N15C H15C . .75(3) ?
C16C C17C . 1.399(5) ?
C16C C21C . 1.409(5) ?
C17C C18C . 1.384(5) ?
C17C H17C . .9300 ?
C18C O22C . 1.387(4) ?
C18C C19C . 1.403(5) ?
C19C O24C . 1.385(4) ?
C19C C20C . 1.396(5) ?
C20C O26C . 1.379(4) ?
C20C C21C . 1.383(5) ?
C21C H21C . .9300 ?
O22C C23C . 1.432(4) ?
C23C H23G . .9600 ?
C23C H23H . .9600 ?
C23C H23I . .9600 ?
O24C C25C . 1.447(4) ?
C25C H25G . .9600 ?
C25C H25H . .9600 ?
C25C H25I . .9600 ?
O26C C27C . 1.432(4) ?
C27C H27G . .9600 ?
C27C H27H . .9600 ?
C27C H27I . .9600 ?
C1D C2D . 1.399(5) ?
C1D C9D . 1.441(4) ?
C1D C11D . 1.517(5) ?
C2D C3D . 1.409(5) ?
C2D C14D . 1.540(5) ?
C3D C4D . 1.373(4) ?
C3D H3D . .9300 ?
C4D C10D . 1.406(5) ?
C4D H4D . .9300 ?
N5D C6D . 1.325(4) ?
N5D C10D . 1.375(4) ?
C6D N12D . 1.345(4) ?
C6D N7D . 1.371(4) ?
N7D C8D . 1.348(4) ?
C8D N13D . 1.343(5) ?
C8D C9D . 1.456(5) ?
C9D C10D . 1.423(5) ?
C11D H11J . .9600 ?
C11D H11K . .9600 ?
C11D H11L . .9600 ?
N12D H12G . .95(3) ?
N12D H12H . .72(3) ?
N13D H13G . .85(3) ?
N13D H13H . .89(3) ?
C14D N15D . 1.447(5) ?
C14D H14G . .9700 ?
C14D H14H . .9700 ?
N15D C16D . 1.395(4) ?
N15D H15D . .85(3) ?
C16D C21D . 1.395(5) ?
C16D C17D . 1.404(5) ?
C17D C18D . 1.389(5) ?
C17D H17D . .9300 ?
C18D O22D . 1.380(4) ?
C18D C19D . 1.397(5) ?
C19D C20D . 1.382(5) ?
C19D O24D . 1.409(4) ?
C20D O26D . 1.366(4) ?
C20D C21D . 1.401(5) ?
C21D H21D . .9300 ?
O22D C23D . 1.422(4) ?
C23D H23J . .9600 ?
C23D H23K . .9600 ?
C23D H23L . .9600 ?
O24D C25D . 1.449(4) ?
C25D H25J . .9600 ?
C25D H25K . .9600 ?
C25D H25L . .9600 ?
O26D C27D . 1.439(4) ?
C27D H27J . .9600 ?
C27D H27K . .9600 ?
C27D H27L . .9600 ?
S1 O10 . 1.507(3) ?
S1 C10 . 1.756(4) ?
S1 C11 . 1.778(4) ?
C10 H10A . .9600 ?
C10 H10B . .9600 ?
C10 H10C . .9600 ?
C11 H11M . .9600 ?
C11 H11N . .9600 ?
C11 H11O . .9600 ?
S2 O20 . 1.510(3) ?
S2 C20 . 1.786(4) ?
S2 C21 . 1.800(4) ?
C20 H20A . .9600 ?
C20 H20B . .9600 ?
C20 H20C . .9600 ?
C21 H21E . .9600 ?
C21 H21F . .9600 ?
C21 H21G . .9600 ?
O1 H11 . .85(4) ?
O1 H12 . .76(4) ?
O2 H21 . .75(4) ?
O2 H22 . .90(4) ?
O3 H31 . .98(4) ?
O3 H32 . .82(4) ?