#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/06/4100659.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_4100659
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja043116u
_journal_year                    2005
_chemical_formula_moiety         '3 x (C40 H43 N3 O4), H2O, 3/2 x (C4 H10 O)'
_chemical_formula_sum            'C126 H146 N9 O14.5'
_chemical_formula_weight         2018.52
_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                 108.62(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.143(3)
_cell_length_b                   12.572(2)
_cell_length_c                   23.800(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5995.1(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.118
_cod_depositor_comments
;
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        'C126 H146 N9 O14.50'
_cod_database_code               4100659
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_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
C01A C 0.6449(3) -0.0435(5) 0.1045(3) 0.0744(16) Uani 1 1 d D . .
C02A C 0.6904(4) -0.1265(6) 0.1437(4) 0.101(2) Uani 1 1 d DU . .
H02A H 0.7359 -0.1031 0.1542 0.151 Uiso 1 1 calc R . .
H02B H 0.6855 -0.1927 0.1226 0.151 Uiso 1 1 calc R . .
H02C H 0.6785 -0.1362 0.1790 0.151 Uiso 1 1 calc R . .
C03A C 0.5730(3) -0.0815(6) 0.0826(4) 0.100(2) Uani 1 1 d DU . .
H03A H 0.5577 -0.0940 0.1159 0.150 Uiso 1 1 calc R . .
H03B H 0.5703 -0.1464 0.0606 0.150 Uiso 1 1 calc R . .
H03C H 0.5456 -0.0283 0.0574 0.150 Uiso 1 1 calc R . .
C04A C 0.6668(5) -0.0127(7) 0.0517(3) 0.105(2) Uani 1 1 d DU . .
H04A H 0.6375 0.0411 0.0289 0.157 Uiso 1 1 calc R . .
H04B H 0.6652 -0.0741 0.0273 0.157 Uiso 1 1 calc R . .
H04C H 0.7116 0.0144 0.0656 0.157 Uiso 1 1 calc R . .
OUA O 0.64189(17) 0.0507(3) 0.14114(16) 0.0644(9) Uani 1 1 d . . .
C0A C 0.6960(2) 0.1122(4) 0.1623(2) 0.0560(12) Uani 1 1 d . . .
O0A O 0.75019(16) 0.0954(3) 0.15785(16) 0.0662(10) Uani 1 1 d . . .
N1 N 0.68185(18) 0.2013(4) 0.18817(17) 0.0543(10) Uani 1 1 d . . .
H1 H 0.6475 0.2045 0.2001 0.065 Uiso 1 1 calc R . .
C1A C 0.7264(2) 0.2904(4) 0.1949(2) 0.0549(12) Uani 1 1 d . . .
C1B1 C 0.6962(3) 0.3999(4) 0.1801(2) 0.0613(13) Uani 1 1 d . . .
H1B1 H 0.6473 0.3989 0.1657 0.074 Uiso 1 1 calc R . .
C1B2 C 0.7266(2) 0.3479(5) 0.1379(2) 0.0580(12) Uani 1 1 d . . .
H1B2 H 0.7700 0.3770 0.1393 0.070 Uiso 1 1 calc R . .
C101 C 0.72418(19) 0.4991(3) 0.21365(18) 0.0669(14) Uani 1 1 d G . .
C102 C 0.7799(2) 0.5504(4) 0.2076(2) 0.098(2) Uani 1 1 d G . .
H102 H 0.8030 0.5206 0.1841 0.118 Uiso 1 1 calc R . .
C103 C 0.8011(2) 0.6461(4) 0.2367(3) 0.114(3) Uani 1 1 d G . .
H103 H 0.8384 0.6805 0.2327 0.136 Uiso 1 1 calc R . .
C104 C 0.7667(2) 0.6906(3) 0.2719(2) 0.101(2) Uani 1 1 d G . .
H104 H 0.7809 0.7547 0.2913 0.121 Uiso 1 1 calc R . .
C105 C 0.7109(2) 0.6393(4) 0.2779(2) 0.101(2) Uani 1 1 d G . .
H105 H 0.6879 0.6691 0.3014 0.121 Uiso 1 1 calc R . .
C106 C 0.68969(19) 0.5436(3) 0.2488(2) 0.0826(18) Uani 1 1 d G . .
H106 H 0.6524 0.5093 0.2528 0.099 Uiso 1 1 calc R . .
C107 C 0.68520(15) 0.3065(3) 0.07760(12) 0.0611(13) Uani 1 1 d G . .
C108 C 0.61661(15) 0.2913(4) 0.06166(14) 0.0684(15) Uani 1 1 d G . .
H108 H 0.5944 0.3052 0.0889 0.082 Uiso 1 1 calc R . .
C109 C 0.58128(13) 0.2555(4) 0.00509(16) 0.087(2) Uani 1 1 d G . .
H109 H 0.5354 0.2453 -0.0056 0.104 Uiso 1 1 calc R . .
C110 C 0.6145(2) 0.2348(4) -0.03555(13) 0.094(2) Uani 1 1 d G . .
H110 H 0.5909 0.2108 -0.0734 0.113 Uiso 1 1 calc R . .
C111 C 0.68313(19) 0.2500(4) -0.01962(14) 0.092(2) Uani 1 1 d G . .
H111 H 0.7054 0.2361 -0.0468 0.110 Uiso 1 1 calc R . .
C112 C 0.71846(13) 0.2858(4) 0.03696(15) 0.0722(15) Uani 1 1 d G . .
H112 H 0.7644 0.2960 0.0476 0.087 Uiso 1 1 calc R . .
C1 C 0.7946(2) 0.2795(5) 0.2416(2) 0.0551(12) Uani 1 1 d . . .
O1 O 0.84273(16) 0.3282(3) 0.23853(17) 0.0708(11) Uani 1 1 d . . .
N2 N 0.79789(17) 0.2092(4) 0.28445(16) 0.0539(10) Uani 1 1 d . . .
H2 H 0.7618 0.1828 0.2879 0.065 Uiso 1 1 calc R . .
C2A C 0.8619(2) 0.1770(4) 0.3253(2) 0.0536(12) Uani 1 1 d . . .
C2B1 C 0.8628(2) 0.1155(5) 0.3802(2) 0.0568(13) Uani 1 1 d . . .
H2B1 H 0.8188 0.1085 0.3854 0.068 Uiso 1 1 calc R . .
C2B2 C 0.8889(2) 0.2268(5) 0.3867(2) 0.0589(13) Uani 1 1 d . . .
H2B2 H 0.9377 0.2314 0.4019 0.071 Uiso 1 1 calc R . .
C201 C 0.90586(16) 0.0194(3) 0.39874(17) 0.0645(15) Uani 1 1 d G . .
C202 C 0.96499(19) 0.0247(3) 0.44593(16) 0.0839(19) Uani 1 1 d G . .
H202 H 0.9776 0.0881 0.4666 0.101 Uiso 1 1 calc R . .
C203 C 1.00524(17) -0.0649(4) 0.46226(18) 0.098(2) Uani 1 1 d G . .
H203 H 1.0448 -0.0614 0.4938 0.118 Uiso 1 1 calc R . .
C204 C 0.9864(2) -0.1597(3) 0.4314(2) 0.104(2) Uani 1 1 d G . .
H204 H 1.0133 -0.2196 0.4423 0.124 Uiso 1 1 calc R . .
C205 C 0.9272(2) -0.1649(3) 0.3842(2) 0.108(3) Uani 1 1 d G . .
H205 H 0.9146 -0.2284 0.3636 0.129 Uiso 1 1 calc R . .
C206 C 0.88698(18) -0.0754(3) 0.36788(17) 0.0840(19) Uani 1 1 d G . .
H206 H 0.8474 -0.0789 0.3363 0.101 Uiso 1 1 calc R . .
C207 C 0.85443(18) 0.3117(3) 0.40916(16) 0.0632(14) Uani 1 1 d G . .
C208 C 0.8397(2) 0.2933(3) 0.46120(16) 0.0822(18) Uani 1 1 d G . .
H208 H 0.8481 0.2270 0.4794 0.099 Uiso 1 1 calc R . .
C209 C 0.8123(2) 0.3740(4) 0.48604(17) 0.103(3) Uani 1 1 d G . .
H209 H 0.8024 0.3617 0.5209 0.124 Uiso 1 1 calc R . .
C210 C 0.7997(2) 0.4731(4) 0.4588(2) 0.108(3) Uani 1 1 d G . .
H210 H 0.7814 0.5271 0.4755 0.130 Uiso 1 1 calc R . .
C211 C 0.8145(2) 0.4915(3) 0.4068(2) 0.109(3) Uani 1 1 d G . .
H211 H 0.8061 0.5578 0.3886 0.131 Uiso 1 1 calc R . .
C212 C 0.8419(2) 0.4108(3) 0.38196(16) 0.0815(18) Uani 1 1 d G . .
H212 H 0.8517 0.4231 0.3471 0.098 Uiso 1 1 calc R . .
C2 C 0.9115(2) 0.1427(5) 0.2967(2) 0.0599(13) Uani 1 1 d . . .
O2 O 0.97228(15) 0.1528(4) 0.32198(16) 0.0697(10) Uani 1 1 d . . .
NTA N 0.8874(2) 0.0901(5) 0.24583(19) 0.0714(14) Uani 1 1 d . . .
HTA H 0.8448 0.0848 0.2301 0.086 Uiso 1 1 calc R . .
CT1A C 0.9299(3) 0.0411(6) 0.2156(3) 0.092(2) Uani 1 1 d D . .
HT1A H 0.9737 0.0757 0.2288 0.110 Uiso 1 1 calc R . .
CT2A C 0.9386(10) -0.0756(8) 0.2317(9) 0.252(11) Uani 1 1 d DU . .
HT2A H 0.9585 -0.0828 0.2738 0.379 Uiso 1 1 calc R . .
HT2B H 0.9669 -0.1081 0.2121 0.379 Uiso 1 1 calc R . .
HT2C H 0.8958 -0.1100 0.2194 0.379 Uiso 1 1 calc R . .
CT3A C 0.9006(7) 0.054(2) 0.1500(4) 0.273(13) Uani 1 1 d DU . .
HT3A H 0.8575 0.0202 0.1367 0.410 Uiso 1 1 calc R . .
HT3B H 0.9294 0.0206 0.1311 0.410 Uiso 1 1 calc R . .
HT3C H 0.8961 0.1278 0.1402 0.410 Uiso 1 1 calc R . .
C01B C 0.3509(3) -0.0541(5) 0.2116(3) 0.0770(17) Uani 1 1 d D . .
C02B C 0.2821(4) -0.0714(7) 0.2163(5) 0.116(3) Uani 1 1 d DU . .
H02D H 0.2807 -0.0444 0.2536 0.174 Uiso 1 1 calc R . .
H02E H 0.2722 -0.1461 0.2138 0.174 Uiso 1 1 calc R . .
H02F H 0.2498 -0.0347 0.1846 0.174 Uiso 1 1 calc R . .
C03B C 0.3612(5) -0.1114(7) 0.1598(4) 0.125(3) Uani 1 1 d DU . .
H03D H 0.3357 -0.0770 0.1237 0.188 Uiso 1 1 calc R . .
H03E H 0.3467 -0.1838 0.1595 0.188 Uiso 1 1 calc R . .
H03F H 0.4076 -0.1099 0.1633 0.188 Uiso 1 1 calc R . .
C04B C 0.4035(4) -0.0850(7) 0.2680(4) 0.111(3) Uani 1 1 d DU . .
H04D H 0.4465 -0.0832 0.2622 0.167 Uiso 1 1 calc R . .
H04E H 0.3949 -0.1556 0.2790 0.167 Uiso 1 1 calc R . .
H04F H 0.4031 -0.0361 0.2988 0.167 Uiso 1 1 calc R . .
OUB O 0.35131(17) 0.0615(3) 0.20171(18) 0.0694(10) Uani 1 1 d . . .
C0B C 0.4053(2) 0.1084(5) 0.1972(2) 0.0571(13) Uani 1 1 d . . .
O0B O 0.45758(16) 0.0670(3) 0.20035(18) 0.0692(10) Uani 1 1 d . . .
N3 N 0.39617(18) 0.2161(4) 0.18970(19) 0.0579(11) Uani 1 1 d . . .
H3 H 0.3617 0.2466 0.1942 0.069 Uiso 1 1 calc R . .
C3A C 0.4452(2) 0.2758(4) 0.1743(2) 0.0540(12) Uani 1 1 d . . .
C3B1 C 0.4221(2) 0.3749(4) 0.1359(2) 0.0562(12) Uani 1 1 d . . .
H3B1 H 0.3738 0.3872 0.1239 0.067 Uiso 1 1 calc R . .
C3B2 C 0.4420(2) 0.2758(4) 0.1093(2) 0.0559(12) Uani 1 1 d . . .
H3B2 H 0.4856 0.2808 0.1032 0.067 Uiso 1 1 calc R . .
C301 C 0.46271(18) 0.4742(3) 0.14442(17) 0.0615(13) Uani 1 1 d G . .
C302 C 0.5003(2) 0.4972(3) 0.10753(16) 0.0749(16) Uani 1 1 d G . .
H302 H 0.4999 0.4509 0.0769 0.090 Uiso 1 1 calc R . .
C303 C 0.5385(2) 0.5894(4) 0.1164(2) 0.094(2) Uani 1 1 d G . .
H303 H 0.5636 0.6049 0.0917 0.113 Uiso 1 1 calc R . .
C304 C 0.5391(2) 0.6586(3) 0.1621(2) 0.102(2) Uani 1 1 d G . .
H304 H 0.5647 0.7203 0.1680 0.122 Uiso 1 1 calc R . .
C305 C 0.5015(3) 0.6355(3) 0.19901(18) 0.106(3) Uani 1 1 d G . .
H305 H 0.5020 0.6818 0.2296 0.127 Uiso 1 1 calc R . .
C306 C 0.4633(2) 0.5433(3) 0.19017(17) 0.0830(18) Uani 1 1 d G . .
H306 H 0.4382 0.5279 0.2149 0.100 Uiso 1 1 calc R . .
C307 C 0.39294(17) 0.2094(3) 0.06478(16) 0.0614(13) Uani 1 1 d G . .
C308 C 0.41624(19) 0.1154(4) 0.0476(2) 0.113(3) Uani 1 1 d G . .
H308 H 0.4609 0.0964 0.0642 0.136 Uiso 1 1 calc R . .
C309 C 0.3729(3) 0.0499(4) 0.0056(3) 0.144(4) Uani 1 1 d G . .
H309 H 0.3885 -0.0129 -0.0058 0.173 Uiso 1 1 calc R . .
C310 C 0.3062(3) 0.0784(4) -0.0192(2) 0.118(3) Uani 1 1 d G . .
H310 H 0.2772 0.0345 -0.0473 0.141 Uiso 1 1 calc R . .
C311 C 0.28289(17) 0.1723(4) -0.0020(2) 0.111(3) Uani 1 1 d G . .
H311 H 0.2383 0.1913 -0.0186 0.133 Uiso 1 1 calc R . .
C312 C 0.32626(18) 0.2378(3) 0.0400(2) 0.089(2) Uani 1 1 d G . .
H312 H 0.3107 0.3006 0.0514 0.107 Uiso 1 1 calc R . .
C3 C 0.5124(2) 0.2818(4) 0.2211(2) 0.0541(12) Uani 1 1 d . . .
O3 O 0.56329(15) 0.2983(3) 0.20764(15) 0.0621(9) Uani 1 1 d . . .
N4 N 0.51316(18) 0.2643(4) 0.27650(17) 0.0563(10) Uani 1 1 d . . .
H4 H 0.4759 0.2576 0.2836 0.068 Uiso 1 1 calc R . .
C4A C 0.5748(2) 0.2564(5) 0.3248(2) 0.0596(13) Uani 1 1 d . . .
C4B1 C 0.5709(3) 0.2581(5) 0.3865(2) 0.0687(15) Uani 1 1 d . . .
H4B1 H 0.5262 0.2756 0.3879 0.082 Uiso 1 1 calc R . .
C4B2 C 0.6033(3) 0.3477(5) 0.3661(2) 0.0633(14) Uani 1 1 d . . .
H4B2 H 0.6521 0.3461 0.3824 0.076 Uiso 1 1 calc R . .
C401 C 0.6066(2) 0.1790(4) 0.43224(19) 0.0823(19) Uani 1 1 d G . .
C402 C 0.6741(2) 0.1891(5) 0.4638(2) 0.116(3) Uani 1 1 d G . .
H402 H 0.6982 0.2464 0.4566 0.140 Uiso 1 1 calc R . .
C403 C 0.7055(3) 0.1135(6) 0.5061(3) 0.149(5) Uani 1 1 d G . .
H403 H 0.7506 0.1202 0.5273 0.178 Uiso 1 1 calc R . .
C404 C 0.6694(4) 0.0279(5) 0.5169(3) 0.163(6) Uani 1 1 d G . .
H404 H 0.6904 -0.0227 0.5453 0.196 Uiso 1 1 calc R . .
C405 C 0.6019(4) 0.0178(5) 0.4854(3) 0.174(6) Uani 1 1 d G . .
H405 H 0.5778 -0.0395 0.4926 0.209 Uiso 1 1 calc R . .
C406 C 0.5705(2) 0.0934(5) 0.4430(3) 0.124(3) Uani 1 1 d G . .
H406 H 0.5253 0.0867 0.4219 0.149 Uiso 1 1 calc R . .
C407 C 0.57493(18) 0.4582(2) 0.3601(2) 0.0678(15) Uani 1 1 d G . .
C408 C 0.61970(15) 0.5422(3) 0.36782(19) 0.0832(18) Uani 1 1 d G . .
H408 H 0.6645 0.5286 0.3735 0.100 Uiso 1 1 calc R . .
C409 C 0.5974(2) 0.6463(3) 0.3671(2) 0.093(2) Uani 1 1 d G . .
H409 H 0.6274 0.7025 0.3723 0.112 Uiso 1 1 calc R . .
C410 C 0.5304(2) 0.6666(3) 0.3587(2) 0.098(2) Uani 1 1 d G . .
H410 H 0.5155 0.7363 0.3583 0.118 Uiso 1 1 calc R . .
C411 C 0.48563(16) 0.5826(4) 0.3510(2) 0.101(2) Uani 1 1 d G . .
H411 H 0.4408 0.5962 0.3453 0.122 Uiso 1 1 calc R . .
C412 C 0.50789(16) 0.4785(3) 0.3516(2) 0.089(2) Uani 1 1 d G . .
H412 H 0.4779 0.4223 0.3464 0.107 Uiso 1 1 calc R . .
C4 C 0.6255(2) 0.1759(5) 0.3168(2) 0.0594(13) Uani 1 1 d . . .
O4 O 0.68562(16) 0.1934(4) 0.33386(17) 0.0697(10) Uani 1 1 d . . .
NTB N 0.5990(2) 0.0836(4) 0.2924(2) 0.0626(11) Uani 1 1 d . . .
HTB H 0.5563 0.0787 0.2775 0.075 Uiso 1 1 calc R . .
CT1B C 0.6398(3) -0.0093(5) 0.2899(3) 0.0727(15) Uani 1 1 d D . .
HT1B H 0.6714 0.0102 0.2692 0.087 Uiso 1 1 calc R . .
CT2B C 0.5937(4) -0.0953(6) 0.2551(4) 0.096(2) Uani 1 1 d DU . .
HT2D H 0.5561 -0.1023 0.2693 0.144 Uiso 1 1 calc R . .
HT2E H 0.6173 -0.1616 0.2601 0.144 Uiso 1 1 calc R . .
HT2F H 0.5783 -0.0765 0.2139 0.144 Uiso 1 1 calc R . .
CT3B C 0.6784(4) -0.0476(6) 0.3518(3) 0.093(2) Uani 1 1 d DU . .
HT3D H 0.7046 0.0099 0.3740 0.139 Uiso 1 1 calc R . .
HT3E H 0.7073 -0.1050 0.3492 0.139 Uiso 1 1 calc R . .
HT3F H 0.6477 -0.0719 0.3713 0.139 Uiso 1 1 calc R . .
C01C C 0.0501(3) 0.5141(6) 0.3458(4) 0.096(2) Uani 1 1 d D . .
C02C C 0.1087(5) 0.5337(11) 0.3987(5) 0.154(5) Uani 1 1 d DU . .
H02G H 0.1125 0.4774 0.4269 0.231 Uiso 1 1 calc R . .
H02H H 0.1034 0.6004 0.4163 0.231 Uiso 1 1 calc R . .
H02I H 0.1483 0.5359 0.3872 0.231 Uiso 1 1 calc R . .
C03C C -0.0152(5) 0.5249(8) 0.3575(6) 0.145(4) Uani 1 1 d DU . .
H03G H -0.0432 0.4654 0.3406 0.217 Uiso 1 1 calc R . .
H03H H -0.0368 0.5896 0.3400 0.217 Uiso 1 1 calc R . .
H03I H -0.0074 0.5267 0.3995 0.217 Uiso 1 1 calc R . .
C04C C 0.0516(6) 0.5868(9) 0.2952(6) 0.160(5) Uani 1 1 d DU . .
H04G H 0.0802 0.5568 0.2752 0.240 Uiso 1 1 calc R . .
H04H H 0.0683 0.6555 0.3108 0.240 Uiso 1 1 calc R . .
H04I H 0.0073 0.5942 0.2678 0.240 Uiso 1 1 calc R . .
OUC O 0.04755(19) 0.4038(4) 0.3249(2) 0.0785(12) Uani 1 1 d . . .
C0C C 0.0977(3) 0.3608(5) 0.3121(2) 0.0650(14) Uani 1 1 d . . .
O0C O 0.1495(2) 0.3996(4) 0.3131(2) 0.0850(13) Uani 1 1 d . . .
N5 N 0.0811(2) 0.2576(4) 0.29414(19) 0.0624(11) Uani 1 1 d . . .
H5 H 0.0399 0.2386 0.2820 0.075 Uiso 1 1 calc R . .
C5A C 0.1320(3) 0.1822(4) 0.2955(2) 0.0604(13) Uani 1 1 d . . .
C5B1 C 0.1221(3) 0.0728(5) 0.3174(2) 0.0612(13) Uani 1 1 d . . .
H5B1 H 0.0833 0.0682 0.3314 0.073 Uiso 1 1 calc R . .
C5B2 C 0.1775(3) 0.1411(5) 0.3563(2) 0.0641(14) Uani 1 1 d . . .
H5B2 H 0.2221 0.1198 0.3565 0.077 Uiso 1 1 calc R . .
C501 C 0.1357(2) -0.0283(3) 0.29024(17) 0.0663(15) Uani 1 1 d G . .
C502 C 0.1705(2) -0.1093(4) 0.32701(15) 0.093(2) Uani 1 1 d G . .
H502 H 0.1886 -0.0979 0.3676 0.112 Uiso 1 1 calc R . .
C503 C 0.1783(2) -0.2074(3) 0.3031(2) 0.110(3) Uani 1 1 d G . .
H503 H 0.2015 -0.2616 0.3277 0.133 Uiso 1 1 calc R . .
C504 C 0.1513(3) -0.2245(3) 0.2424(2) 0.104(3) Uani 1 1 d G . .
H504 H 0.1565 -0.2902 0.2264 0.125 Uiso 1 1 calc R . .
C505 C 0.1165(2) -0.1435(4) 0.20562(16) 0.093(2) Uani 1 1 d G . .
H505 H 0.0984 -0.1550 0.1650 0.111 Uiso 1 1 calc R . .
C506 C 0.1087(2) -0.0454(3) 0.22955(16) 0.0806(18) Uani 1 1 d G . .
H506 H 0.0855 0.0088 0.2050 0.097 Uiso 1 1 calc R . .
C507 C 0.17612(19) 0.1903(4) 0.41233(15) 0.0695(15) Uani 1 1 d G . .
C508 C 0.12043(17) 0.1874(4) 0.43132(17) 0.0813(18) Uani 1 1 d G . .
H508 H 0.0817 0.1533 0.4085 0.098 Uiso 1 1 calc R . .
C509 C 0.1226(2) 0.2355(5) 0.48448(19) 0.108(3) Uani 1 1 d G . .
H509 H 0.0853 0.2336 0.4972 0.130 Uiso 1 1 calc R . .
C510 C 0.1804(3) 0.2865(5) 0.51865(18) 0.113(3) Uani 1 1 d G . .
H510 H 0.1818 0.3187 0.5542 0.136 Uiso 1 1 calc R . .
C511 C 0.2361(2) 0.2894(6) 0.4997(2) 0.128(3) Uani 1 1 d G . .
H511 H 0.2748 0.3235 0.5225 0.153 Uiso 1 1 calc R . .
C512 C 0.23395(18) 0.2413(5) 0.4465(2) 0.109(3) Uani 1 1 d G . .
H512 H 0.2712 0.2432 0.4338 0.131 Uiso 1 1 calc R . .
C5 C 0.1673(2) 0.1938(5) 0.2498(2) 0.0632(14) Uani 1 1 d . . .
O5 O 0.22050(19) 0.1545(4) 0.25461(19) 0.0795(12) Uani 1 1 d . . .
N6 N 0.1340(2) 0.2564(4) 0.20210(19) 0.0627(11) Uani 1 1 d . . .
H6 H 0.0932 0.2742 0.1967 0.075 Uiso 1 1 calc R . .
C6A C 0.1668(2) 0.2920(5) 0.1613(2) 0.0627(13) Uani 1 1 d . . .
C6B1 C 0.1219(3) 0.3367(5) 0.1022(3) 0.0700(16) Uani 1 1 d . . .
H6B1 H 0.0742 0.3265 0.0962 0.084 Uiso 1 1 calc R . .
C6B2 C 0.1577(3) 0.2361(5) 0.1023(3) 0.0707(16) Uani 1 1 d . . .
H6B2 H 0.1963 0.2451 0.0884 0.085 Uiso 1 1 calc R . .
C601 C 0.1370(2) 0.4409(3) 0.0784(2) 0.0732(16) Uani 1 1 d G . .
C602 C 0.1687(3) 0.4450(4) 0.0355(2) 0.098(2) Uani 1 1 d G . .
H602 H 0.1826 0.3825 0.0221 0.117 Uiso 1 1 calc R . .
C603 C 0.1795(3) 0.5424(4) 0.0125(2) 0.118(3) Uani 1 1 d G . .
H603 H 0.2007 0.5452 -0.0162 0.141 Uiso 1 1 calc R . .
C604 C 0.1587(3) 0.6358(3) 0.0325(3) 0.120(3) Uani 1 1 d G . .
H604 H 0.1659 0.7010 0.0171 0.143 Uiso 1 1 calc R . .
C605 C 0.1270(3) 0.6318(3) 0.0754(3) 0.131(3) Uani 1 1 d G . .
H605 H 0.1130 0.6942 0.0888 0.157 Uiso 1 1 calc R . .
C606 C 0.1161(3) 0.5343(4) 0.0984(2) 0.113(3) Uani 1 1 d G . .
H606 H 0.0949 0.5316 0.1271 0.135 Uiso 1 1 calc R . .
C607 C 0.1242(2) 0.1308(3) 0.0851(2) 0.0776(17) Uani 1 1 d G . .
C608 C 0.0564(2) 0.1159(4) 0.0752(2) 0.099(2) Uani 1 1 d G . .
H608 H 0.0306 0.1713 0.0819 0.118 Uiso 1 1 calc R . .
C609 C 0.0271(2) 0.0181(5) 0.0551(2) 0.117(3) Uani 1 1 d G . .
H609 H -0.0183 0.0081 0.0484 0.140 Uiso 1 1 calc R . .
C610 C 0.0657(3) -0.0647(4) 0.0450(3) 0.129(3) Uani 1 1 d G . .
H610 H 0.0461 -0.1301 0.0316 0.155 Uiso 1 1 calc R . .
C611 C 0.1336(3) -0.0497(3) 0.0550(3) 0.135(4) Uani 1 1 d G . .
H611 H 0.1594 -0.1051 0.0482 0.162 Uiso 1 1 calc R . .
C612 C 0.1628(2) 0.0480(4) 0.0750(3) 0.107(3) Uani 1 1 d G . .
H612 H 0.2082 0.0580 0.0817 0.129 Uiso 1 1 calc R . .
C6 C 0.2325(2) 0.3479(4) 0.1882(2) 0.0591(13) Uani 1 1 d . . .
O6 O 0.27650(18) 0.3460(4) 0.16441(19) 0.0755(11) Uani 1 1 d . . .
NTC N 0.2388(2) 0.4038(4) 0.2370(2) 0.0726(13) Uani 1 1 d . . .
HTC H 0.2062 0.4033 0.2513 0.087 Uiso 1 1 calc R . .
CT1C C 0.2982(3) 0.4664(6) 0.2677(3) 0.093(2) Uani 1 1 d D . .
HT1C H 0.3364 0.4260 0.2642 0.112 Uiso 1 1 calc R . .
CT2C C 0.2959(5) 0.5719(8) 0.2324(6) 0.158(5) Uani 1 1 d DU . .
HT2G H 0.2894 0.5557 0.1915 0.237 Uiso 1 1 calc R . .
HT2H H 0.3372 0.6096 0.2487 0.237 Uiso 1 1 calc R . .
HT2I H 0.2597 0.6154 0.2352 0.237 Uiso 1 1 calc R . .
CT3C C 0.3067(5) 0.4719(15) 0.3317(4) 0.181(7) Uani 1 1 d DU . .
HT3G H 0.2684 0.5056 0.3373 0.272 Uiso 1 1 calc R . .
HT3H H 0.3460 0.5124 0.3515 0.272 Uiso 1 1 calc R . .
HT3I H 0.3112 0.4013 0.3478 0.272 Uiso 1 1 calc R . .
O1W O 0.3891(4) 0.1993(8) 0.3229(3) 0.156(3) Uani 1 1 d . . .
H1WA H 0.3801 0.1620 0.2911 0.234 Uiso 1 1 d . . .
H1WB H 0.3890 0.1642 0.3523 0.234 Uiso 1 1 d . . .
C1X C 0.4288(8) 0.2330(13) 0.4797(7) 0.197(6) Uani 1 1 d DU . .
H1X1 H 0.4766 0.2383 0.4934 0.295 Uiso 1 1 calc R . .
H1X2 H 0.4108 0.2760 0.5043 0.295 Uiso 1 1 calc R . .
H1X3 H 0.4119 0.2577 0.4395 0.295 Uiso 1 1 calc R . .
C2X C 0.4086(7) 0.1187(13) 0.4827(5) 0.184(7) Uani 1 1 d DU . .
H2X1 H 0.4462 0.0783 0.5075 0.220 Uiso 1 1 calc R . .
H2X2 H 0.3729 0.1150 0.5001 0.220 Uiso 1 1 calc R . .
O3X O 0.3873(5) 0.0761(9) 0.4267(3) 0.174(3) Uani 1 1 d DU . .
C4X C 0.3482(8) -0.0190(16) 0.4211(10) 0.260(10) Uani 1 1 d DU . .
H4X1 H 0.3216 -0.0300 0.3800 0.312 Uiso 1 1 calc R . .
H4X2 H 0.3183 -0.0129 0.4445 0.312 Uiso 1 1 calc R . .
C5X C 0.3935(11) -0.1084(18) 0.4421(10) 0.284(12) Uani 1 1 d DU . .
H5X1 H 0.3956 -0.1497 0.4089 0.426 Uiso 1 1 calc R . .
H5X2 H 0.3775 -0.1521 0.4678 0.426 Uiso 1 1 calc R . .
H5X3 H 0.4372 -0.0821 0.4636 0.426 Uiso 1 1 calc R . .
C1Y C -0.0512(14) 0.367(2) 0.1491(12) 0.218(18) Uani 0.50 1 d PDU . .
H1Y1 H -0.0479 0.3238 0.1168 0.328 Uiso 0.50 1 calc PR . .
H1Y2 H -0.0768 0.3294 0.1697 0.328 Uiso 0.50 1 calc PR . .
H1Y3 H -0.0073 0.3807 0.1759 0.328 Uiso 0.50 1 calc PR . .
C2Y C -0.0843(9) 0.468(3) 0.1260(11) 0.212(18) Uani 0.50 1 d PDU . .
H2Y1 H -0.1130 0.4537 0.0859 0.254 Uiso 0.50 1 calc PR . .
H2Y2 H -0.1135 0.4840 0.1491 0.254 Uiso 0.50 1 calc PR . .
O3Y O -0.0526(7) 0.553(2) 0.1238(7) 0.194(10) Uani 0.50 1 d PDU . .
C4Y C -0.0879(12) 0.642(3) 0.0974(13) 0.23(2) Uani 0.50 1 d PDU . .
H4Y1 H -0.1129 0.6654 0.1230 0.278 Uiso 0.50 1 calc PR . .
H4Y2 H -0.1205 0.6184 0.0608 0.278 Uiso 0.50 1 calc PR . .
C5Y C -0.0573(14) 0.736(2) 0.0830(13) 0.199(14) Uani 0.50 1 d PDU . .
H5Y1 H -0.0487 0.7857 0.1150 0.299 Uiso 0.50 1 calc PR . .
H5Y2 H -0.0867 0.7670 0.0475 0.299 Uiso 0.50 1 calc PR . .
H5Y3 H -0.0160 0.7165 0.0769 0.299 Uiso 0.50 1 calc PR . .
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
C01A OUA 1.485(7) . ?
C01A C03A 1.518(8) . ?
C01A C02A 1.520(9) . ?
C01A C04A 1.521(9) . ?
OUA C0A 1.339(6) . ?
C0A O0A 1.202(6) . ?
C0A N1 1.357(7) . ?
N1 C1A 1.439(7) . ?
C1A C1B1 1.511(8) . ?
C1A C1 1.520(6) . ?
C1A C1B2 1.539(7) . ?
C1B1 C101 1.498(6) . ?
C1B1 C1B2 1.503(8) . ?
C1B2 C107 1.514(6) . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C107 C108 1.3900 . ?
C107 C112 1.3900 . ?
C108 C109 1.3900 . ?
C109 C110 1.3900 . ?
C110 C111 1.3900 . ?
C111 C112 1.3900 . ?
C1 O1 1.209(6) . ?
C1 N2 1.335(7) . ?
N2 C2A 1.450(6) . ?
C2A C2 1.484(7) . ?
C2A C2B1 1.513(7) . ?
C2A C2B2 1.523(7) . ?
C2B1 C201 1.492(6) . ?
C2B1 C2B2 1.494(8) . ?
C2B2 C207 1.485(6) . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C202 C203 1.3900 . ?
C203 C204 1.3900 . ?
C204 C205 1.3900 . ?
C205 C206 1.3900 . ?
C207 C208 1.3900 . ?
C207 C212 1.3900 . ?
C208 C209 1.3900 . ?
C209 C210 1.3900 . ?
C210 C211 1.3900 . ?
C211 C212 1.3900 . ?
C2 O2 1.240(6) . ?
C2 NTA 1.330(7) . ?
NTA CT1A 1.455(8) . ?
CT1A CT3A 1.491(9) . ?
CT1A CT2A 1.513(9) . ?
C01B OUB 1.474(7) . ?
C01B C04B 1.495(10) . ?
C01B C03B 1.502(10) . ?
C01B C02B 1.509(8) . ?
OUB C0B 1.319(6) . ?
C0B O0B 1.202(6) . ?
C0B N3 1.371(7) . ?
N3 C3A 1.420(6) . ?
C3A C3 1.501(7) . ?
C3A C3B2 1.527(7) . ?
C3A C3B1 1.530(7) . ?
C3B1 C301 1.492(6) . ?
C3B1 C3B2 1.517(7) . ?
C3B2 C307 1.481(6) . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C302 C303 1.3900 . ?
C303 C304 1.3900 . ?
C304 C305 1.3900 . ?
C305 C306 1.3900 . ?
C307 C308 1.3900 . ?
C307 C312 1.3900 . ?
C308 C309 1.3900 . ?
C309 C310 1.3900 . ?
C310 C311 1.3900 . ?
C311 C312 1.3900 . ?
C3 O3 1.234(6) . ?
C3 N4 1.332(7) . ?
N4 C4A 1.439(6) . ?
C4A C4B1 1.496(8) . ?
C4A C4B2 1.506(8) . ?
C4A C4 1.529(8) . ?
C4B1 C4B2 1.478(9) . ?
C4B1 C401 1.490(7) . ?
C4B2 C407 1.502(7) . ?
C401 C402 1.3900 . ?
C401 C406 1.3900 . ?
C402 C403 1.3900 . ?
C403 C404 1.3900 . ?
C404 C405 1.3900 . ?
C405 C406 1.3900 . ?
C407 C408 1.3900 . ?
C407 C412 1.3900 . ?
C408 C409 1.3900 . ?
C409 C410 1.3900 . ?
C410 C411 1.3900 . ?
C411 C412 1.3900 . ?
C4 O4 1.225(6) . ?
C4 NTB 1.338(7) . ?
NTB CT1B 1.464(8) . ?
CT1B CT2B 1.513(9) . ?
CT1B CT3B 1.516(8) . ?
C01C OUC 1.469(8) . ?
C01C C02C 1.477(11) . ?
C01C C03C 1.498(9) . ?
C01C C04C 1.521(12) . ?
OUC C0C 1.311(6) . ?
C0C O0C 1.192(6) . ?
C0C N5 1.376(8) . ?
N5 C5A 1.427(7) . ?
C5A C5B1 1.508(8) . ?
C5A C5 1.511(7) . ?
C5A C5B2 1.548(8) . ?
C5B1 C501 1.497(7) . ?
C5B1 C5B2 1.508(8) . ?
C5B2 C507 1.478(6) . ?
C501 C502 1.3900 . ?
C501 C506 1.3900 . ?
C502 C503 1.3900 . ?
C503 C504 1.3900 . ?
C504 C505 1.3900 . ?
C505 C506 1.3900 . ?
C507 C508 1.3900 . ?
C507 C512 1.3900 . ?
C508 C509 1.3900 . ?
C509 C510 1.3900 . ?
C510 C511 1.3900 . ?
C511 C512 1.3900 . ?
C5 O5 1.200(6) . ?
C5 N6 1.375(7) . ?
N6 C6A 1.433(7) . ?
C6A C6 1.505(7) . ?
C6A C6B2 1.527(8) . ?
C6A C6B1 1.532(8) . ?
C6B1 C6B2 1.474(9) . ?
C6B1 C601 1.502(7) . ?
C6B2 C607 1.495(8) . ?
C601 C602 1.3900 . ?
C601 C606 1.3900 . ?
C602 C603 1.3900 . ?
C603 C604 1.3900 . ?
C604 C605 1.3900 . ?
C605 C606 1.3900 . ?
C607 C608 1.3900 . ?
C607 C612 1.3900 . ?
C608 C609 1.3900 . ?
C609 C610 1.3900 . ?
C610 C611 1.3900 . ?
C611 C612 1.3900 . ?
C6 O6 1.233(6) . ?
C6 NTC 1.328(7) . ?
NTC CT1C 1.464(8) . ?
CT1C CT3C 1.477(10) . ?
CT1C CT2C 1.563(12) . ?
C1X C2X 1.508(16) . ?
C2X O3X 1.373(14) . ?
O3X C4X 1.44(2) . ?
C4X C5X 1.457(17) . ?
C1Y C2Y 1.469(19) . ?
C2Y O3Y 1.27(3) . ?
O3Y C4Y 1.38(3) . ?
C4Y C5Y 1.434(19) . ?
