#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/28/2012898.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_2012898
loop_
_publ_author_name
'Usman, Anwar'
'Razak, Ibrahim Abdul'
'Fun, Hoong-Kun'
'Chantrapromma, Suchada'
'Zhang, Yan'
'Xu, Jian-Hua'
_publ_section_title
;
11-Methyl-12a-phenyl-
9a,12a-dihydrophenanthro[9',10':5,6][1,4]dioxino[2,3-d]oxazole and
9a-(10-hydroxyphenanthren-9-yl)-11,12a-diphenyl-
9a,12a-dihydrophenanthro[9',10':5,6][1,4]dioxino[2,3-d]oxazole
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o477
_journal_page_last               o479
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C43 H27 N O5'
_chemical_formula_sum            'C43 H27 N O5'
_chemical_formula_weight         637.66
_chemical_melting_point          456.0(10)
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.6070(10)
_cell_angle_beta                 99.5110(10)
_cell_angle_gamma                94.5290(10)
_cell_formula_units_Z            4
_cell_length_a                   12.4812(3)
_cell_length_b                   14.33170(10)
_cell_length_c                   18.5727(3)
_cell_measurement_temperature    213(2)
_cell_volume                     3174.64(9)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.334
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '456(1)K' was changed to '456.0(10)'
- the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2012898
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
O1A 0.95668(19) 0.72877(17) 0.44058(12) 0.0329(7) Uani d . 1 . . O
O2A 0.83467(19) 0.65480(16) 0.30442(13) 0.0301(6) Uani d . 1 . . O
O3A 0.80239(18) 0.81080(16) 0.30895(12) 0.0285(6) Uani d . 1 . . O
O4A 0.68672(18) 0.70544(16) 0.34642(12) 0.0290(6) Uani d . 1 . . O
O5A 0.6574(2) 0.52331(17) 0.24329(14) 0.0403(7) Uani d . 1 . . O
H5AA 0.7203 0.5464 0.2632 0.060 Uiso calc R 1 . . H
N1A 0.8966(2) 0.8765(2) 0.42768(16) 0.0295(7) Uani d . 1 . . N
C1A 1.0083(3) 0.7044(2) 0.3789(2) 0.0266(9) Uani d . 1 . . C
C2A 1.1241(3) 0.7166(2) 0.3916(2) 0.0275(9) Uani d . 1 . . C
C3A 1.1890(3) 0.7631(3) 0.4609(2) 0.0435(11) Uani d . 1 . . C
H3A 1.1553 0.7867 0.5011 0.052 Uiso calc R 1 . . H
C4A 1.2991(3) 0.7747(3) 0.4711(2) 0.0492(12) Uani d . 1 . . C
H4A 1.3406 0.8049 0.5180 0.059 Uiso calc R 1 . . H
C5A 1.3508(3) 0.7408(3) 0.4102(2) 0.0498(12) Uani d . 1 . . C
H5A 1.4267 0.7486 0.4169 0.060 Uiso calc R 1 . . H
C6A 1.2898(3) 0.6966(3) 0.3415(2) 0.0394(10) Uani d . 1 . . C
H6A 1.3252 0.6746 0.3019 0.047 Uiso calc R 1 . . H
C7A 1.1753(3) 0.6836(3) 0.3291(2) 0.0300(9) Uani d . 1 . . C
C8A 1.1087(3) 0.6385(2) 0.2556(2) 0.0267(9) Uani d . 1 . . C
C9A 1.1532(3) 0.6043(3) 0.1918(2) 0.0357(10) Uani d . 1 . . C
H9A 1.2288 0.6106 0.1957 0.043 Uiso calc R 1 . . H
C10A 1.0884(4) 0.5618(3) 0.1242(2) 0.0457(11) Uani d . 1 . . C
H10A 1.1200 0.5385 0.0829 0.055 Uiso calc R 1 . . H
C11A 0.9751(4) 0.5533(3) 0.1166(2) 0.0488(12) Uani d . 1 . . C
H11A 0.9313 0.5242 0.0703 0.059 Uiso calc R 1 . . H
C12A 0.9280(3) 0.5873(3) 0.1770(2) 0.0381(10) Uani d . 1 . . C
H12A 0.8523 0.5814 0.1717 0.046 Uiso calc R 1 . . H
C13A 0.9940(3) 0.6311(2) 0.2467(2) 0.0254(9) Uani d . 1 . . C
C14A 0.9485(3) 0.6651(2) 0.3116(2) 0.0257(9) Uani d . 1 . . C
C15A 0.7943(3) 0.7342(3) 0.34517(19) 0.0267(9) Uani d . 1 . . C
C16A 0.8626(3) 0.8884(3) 0.3621(2) 0.0270(9) Uani d . 1 . . C
C17A 0.8612(3) 0.7768(3) 0.42701(19) 0.0254(9) Uani d . 1 . . C
C18A 0.7977(3) 0.7694(3) 0.48884(19) 0.0324(9) Uani d . 1 . . C
C19A 0.7346(3) 0.8411(3) 0.5115(2) 0.0544(13) Uani d . 1 . . C
H19A 0.7335 0.8940 0.4901 0.065 Uiso calc R 1 . . H
C20A 0.6723(4) 0.8343(4) 0.5664(2) 0.0618(14) Uani d . 1 . . C
H20A 0.6272 0.8811 0.5803 0.074 Uiso calc R 1 . . H
C21A 0.6785(4) 0.7576(4) 0.5998(2) 0.0620(15) Uani d . 1 . . C
H21A 0.6382 0.7535 0.6371 0.074 Uiso calc R 1 . . H
C22A 0.7423(4) 0.6879(4) 0.5791(2) 0.0547(13) Uani d . 1 . . C
H22A 0.7466 0.6370 0.6028 0.066 Uiso calc R 1 . . H
C23A 0.8014(3) 0.6927(3) 0.5221(2) 0.0402(11) Uani d . 1 . . C
H23A 0.8433 0.6439 0.5067 0.048 Uiso calc R 1 . . H
C24A 0.8781(3) 0.9775(2) 0.3386(2) 0.0255(8) Uani d . 1 . . C
C25A 0.9307(3) 1.0600(3) 0.3909(2) 0.0366(10) Uani d . 1 . . C
H25A 0.9546 1.0575 0.4405 0.044 Uiso calc R 1 . . H
C26A 0.9473(3) 1.1438(3) 0.3699(2) 0.0427(11) Uani d . 1 . . C
H26A 0.9785 1.1995 0.4057 0.051 Uiso calc R 1 . . H
C27A 0.9181(3) 1.1471(3) 0.2952(2) 0.0423(11) Uani d . 1 . . C
H27A 0.9323 1.2044 0.2808 0.051 Uiso calc R 1 . . H
C28A 0.8685(3) 1.0665(3) 0.2427(2) 0.0388(10) Uani d . 1 . . C
H28A 0.8485 1.0693 0.1928 0.047 Uiso calc R 1 . . H
C29A 0.8475(3) 0.9803(3) 0.2634(2) 0.0353(10) Uani d . 1 . . C
H29A 0.8137 0.9253 0.2277 0.042 Uiso calc R 1 . . H
C30A 0.6108(3) 0.6830(3) 0.2771(2) 0.0299(9) Uani d . 1 . . C
C31A 0.5394(3) 0.7534(3) 0.2645(2) 0.0360(10) Uani d . 1 . . C
C32A 0.5493(3) 0.8432(3) 0.3151(3) 0.0490(12) Uani d . 1 . . C
H32A 0.6053 0.8585 0.3571 0.059 Uiso calc R 1 . . H
C33A 0.4765(4) 0.9099(3) 0.3035(3) 0.0667(15) Uani d . 1 . . C
H33A 0.4848 0.9703 0.3363 0.080 Uiso calc R 1 . . H
C34A 0.3911(4) 0.8838(4) 0.2415(3) 0.0668(15) Uani d . 1 . . C
H34A 0.3401 0.9264 0.2343 0.080 Uiso calc R 1 . . H
C35A 0.3808(4) 0.7972(3) 0.1914(3) 0.0571(13) Uani d . 1 . . C
H35A 0.3238 0.7830 0.1501 0.069 Uiso calc R 1 . . H
C36A 0.4535(3) 0.7287(3) 0.2001(2) 0.0409(11) Uani d . 1 . . C
C37A 0.4443(3) 0.6363(3) 0.1484(2) 0.0368(10) Uani d . 1 . . C
C38A 0.3638(3) 0.6090(4) 0.0819(3) 0.0579(13) Uani d . 1 . . C
H38A 0.3175 0.6529 0.0689 0.069 Uiso calc R 1 . . H
C39A 0.3539(4) 0.5186(4) 0.0368(3) 0.0667(15) Uani d . 1 . . C
H39A 0.2991 0.5012 -0.0058 0.080 Uiso calc R 1 . . H
C40A 0.4233(4) 0.4524(4) 0.0530(2) 0.0625(14) Uani d . 1 . . C
H40A 0.4154 0.3910 0.0217 0.075 Uiso calc R 1 . . H
C41A 0.5039(3) 0.4789(3) 0.1159(2) 0.0476(12) Uani d . 1 . . C
H41A 0.5522 0.4354 0.1264 0.057 Uiso calc R 1 . . H
C42A 0.5148(3) 0.5694(3) 0.1642(2) 0.0359(10) Uani d . 1 . . C
C43A 0.5973(3) 0.5947(3) 0.2309(2) 0.0295(9) Uani d . 1 . . C
O1B 0.03184(19) 0.23942(18) 0.03253(13) 0.0356(7) Uani d . 1 . . O
O2B 0.14754(19) 0.33973(16) 0.16290(13) 0.0294(6) Uani d . 1 . . O
O3B 0.18429(18) 0.19302(16) 0.18320(12) 0.0251(6) Uani d . 1 . . O
O4B 0.29917(18) 0.28248(16) 0.13242(12) 0.0257(6) Uani d . 1 . . O
O5B 0.3283(2) 0.46375(16) 0.23738(14) 0.0373(7) Uani d . 1 . . O
H5BA 0.2666 0.4411 0.2144 0.056 Uiso calc R 1 . . H
C1B -0.0237(3) 0.2728(3) 0.0906(2) 0.0288(9) Uani d . 1 . . C
C2B -0.1398(3) 0.2520(3) 0.0784(2) 0.0349(10) Uani d . 1 . . C
C3B -0.2018(3) 0.1934(3) 0.0117(2) 0.0453(11) Uani d . 1 . . C
H3B -0.1671 0.1658 -0.0269 0.054 Uiso calc R 1 . . H
C4B -0.3111(4) 0.1770(3) 0.0031(3) 0.0606(14) Uani d . 1 . . C
H4B -0.3512 0.1396 -0.0421 0.073 Uiso calc R 1 . . H
C5B -0.3657(4) 0.2149(4) 0.0603(3) 0.0604(14) Uani d . 1 . . C
H5B -0.4414 0.2022 0.0534 0.072 Uiso calc R 1 . . H
C6B -0.3074(3) 0.2710(3) 0.1272(3) 0.0520(13) Uani d . 1 . . C
H6B -0.3442 0.2962 0.1653 0.062 Uiso calc R 1 . . H
C7B -0.1933(3) 0.2906(3) 0.1388(2) 0.0358(10) Uani d . 1 . . C
C8B -0.1287(3) 0.3461(3) 0.2095(2) 0.0326(10) Uani d . 1 . . C
C9B -0.1744(3) 0.3820(3) 0.2734(2) 0.0407(11) Uani d . 1 . . C
H9B -0.2499 0.3719 0.2696 0.049 Uiso calc R 1 . . H
C10B -0.1121(4) 0.4306(3) 0.3398(3) 0.0474(12) Uani d . 1 . . C
H10B -0.1455 0.4537 0.3802 0.057 Uiso calc R 1 . . H
C11B 0.0010(4) 0.4463(3) 0.3486(2) 0.0463(12) Uani d . 1 . . C
H11B 0.0434 0.4792 0.3944 0.056 Uiso calc R 1 . . H
C12B 0.0493(3) 0.4121(2) 0.2876(2) 0.0349(10) Uani d . 1 . . C
H12B 0.1249 0.4224 0.2925 0.042 Uiso calc R 1 . . H
C13B -0.0144(3) 0.3620(2) 0.2187(2) 0.0274(9) Uani d . 1 . . C
C14B 0.0332(3) 0.3240(3) 0.1560(2) 0.0308(9) Uani d . 1 . . C
C15B 0.1920(3) 0.2560(3) 0.13468(19) 0.0267(9) Uani d . 1 . . C
C16B 0.1259(3) 0.1081(2) 0.1400(2) 0.0254(9) Uani d . 1 . . C
N1B 0.0918(2) 0.1028(2) 0.07032(16) 0.0294(8) Uani d . 1 . . N
C17B 0.1267(3) 0.1953(3) 0.05625(19) 0.0253(9) Uani d . 1 . . C
C18B 0.1932(3) 0.1841(3) -0.00588(19) 0.0317(10) Uani d . 1 . . C
C19B 0.2105(3) 0.2593(3) -0.0407(2) 0.0443(11) Uani d . 1 . . C
H19B 0.1759 0.3144 -0.0294 0.053 Uiso calc R 1 . . H
C20B 0.2808(4) 0.2510(4) -0.0928(2) 0.0563(13) Uani d . 1 . . C
H20B 0.2919 0.3002 -0.1171 0.068 Uiso calc R 1 . . H
C21B 0.3327(4) 0.1709(4) -0.1078(2) 0.0637(15) Uani d . 1 . . C
H21B 0.3815 0.1669 -0.1409 0.076 Uiso calc R 1 . . H
C22B 0.3140(4) 0.0967(4) -0.0750(2) 0.0586(14) Uani d . 1 . . C
H22B 0.3487 0.0418 -0.0868 0.070 Uiso calc R 1 . . H
C23B 0.2428(3) 0.1022(3) -0.0237(2) 0.0448(12) Uani d . 1 . . C
H23B 0.2293 0.0509 -0.0019 0.054 Uiso calc R 1 . . H
C24B 0.1142(3) 0.0312(2) 0.1781(2) 0.0249(8) Uani d . 1 . . C
C25B 0.0610(3) -0.0587(3) 0.1377(2) 0.0381(10) Uani d . 1 . . C
H25B 0.0333 -0.0687 0.0866 0.046 Uiso calc R 1 . . H
C26B 0.0494(3) -0.1329(3) 0.1732(3) 0.0455(11) Uani d . 1 . . C
H26B 0.0157 -0.1933 0.1459 0.055 Uiso calc R 1 . . H
C27B 0.0878(3) -0.1170(3) 0.2495(2) 0.0430(11) Uani d . 1 . . C
H27B 0.0799 -0.1669 0.2736 0.052 Uiso calc R 1 . . H
C28B 0.1376(3) -0.0282(3) 0.2897(2) 0.0392(10) Uani d . 1 . . C
H28B 0.1626 -0.0182 0.3411 0.047 Uiso calc R 1 . . H
C29B 0.1510(3) 0.0462(3) 0.2554(2) 0.0298(9) Uani d . 1 . . C
H29B 0.1844 0.1064 0.2834 0.036 Uiso calc R 1 . . H
C30B 0.3761(3) 0.3040(3) 0.20081(19) 0.0275(9) Uani d . 1 . . C
C31B 0.4442(3) 0.2315(3) 0.2123(2) 0.0296(9) Uani d . 1 . . C
C32B 0.4302(3) 0.1409(3) 0.1626(2) 0.0382(10) Uani d . 1 . . C
H32B 0.3742 0.1267 0.1207 0.046 Uiso calc R 1 . . H
C33B 0.4970(3) 0.0730(3) 0.1745(3) 0.0478(12) Uani d . 1 . . C
H33B 0.4859 0.0126 0.1414 0.057 Uiso calc R 1 . . H
C34B 0.5824(4) 0.0944(3) 0.2365(3) 0.0561(13) Uani d . 1 . . C
H34B 0.6287 0.0483 0.2444 0.067 Uiso calc R 1 . . H
C35B 0.5988(3) 0.1822(3) 0.2858(2) 0.0442(11) Uani d . 1 . . C
H35B 0.6565 0.1949 0.3267 0.053 Uiso calc R 1 . . H
C36B 0.5306(3) 0.2540(3) 0.2764(2) 0.0312(9) Uani d . 1 . . C
C37B 0.5431(3) 0.3465(3) 0.3286(2) 0.0304(9) Uani d . 1 . . C
C38B 0.6230(3) 0.3734(3) 0.3948(2) 0.0460(11) Uani d . 1 . . C
H38B 0.6704 0.3296 0.4062 0.055 Uiso calc R 1 . . H
C39B 0.6327(4) 0.4615(4) 0.4424(2) 0.0575(13) Uani d . 1 . . C
H39B 0.6870 0.4772 0.4853 0.069 Uiso calc R 1 . . H
C40B 0.5622(4) 0.5290(3) 0.4277(2) 0.0544(13) Uani d . 1 . . C
H40B 0.5698 0.5896 0.4600 0.065 Uiso calc R 1 . . H
C41B 0.4816(3) 0.5040(3) 0.3649(2) 0.0393(10) Uani d . 1 . . C
H41B 0.4324 0.5474 0.3557 0.047 Uiso calc R 1 . . H
C42B 0.4720(3) 0.4150(3) 0.31441(19) 0.0293(9) Uani d . 1 . . C
C43B 0.3883(3) 0.3912(3) 0.2479(2) 0.0271(9) Uani d . 1 . . C
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
O1A 0.0317(16) 0.0513(17) 0.0242(15) 0.0163(13) 0.0144(11) 0.0159(13)
O2A 0.0243(15) 0.0343(15) 0.0332(15) 0.0041(12) 0.0133(11) 0.0050(12)
O3A 0.0302(15) 0.0318(15) 0.0255(15) 0.0011(12) 0.0087(11) 0.0091(12)
O4A 0.0229(15) 0.0391(16) 0.0273(15) -0.0021(12) 0.0152(11) 0.0067(12)
O5A 0.0270(16) 0.0408(16) 0.0537(19) 0.0034(13) 0.0096(13) 0.0109(14)
N1A 0.0309(19) 0.0389(19) 0.0208(18) 0.0041(15) 0.0110(13) 0.0071(15)
C1A 0.027(2) 0.032(2) 0.026(2) 0.0108(18) 0.0163(17) 0.0091(18)
C2A 0.026(2) 0.034(2) 0.029(2) 0.0078(18) 0.0092(17) 0.0159(18)
C3A 0.042(3) 0.064(3) 0.029(2) 0.019(2) 0.008(2) 0.016(2)
C4A 0.035(3) 0.071(3) 0.042(3) 0.003(2) 0.004(2) 0.018(2)
C5A 0.035(3) 0.076(3) 0.042(3) 0.012(2) 0.006(2) 0.019(2)
C6A 0.030(2) 0.057(3) 0.038(3) 0.009(2) 0.0134(19) 0.018(2)
C7A 0.029(2) 0.038(2) 0.034(2) 0.0162(19) 0.0128(18) 0.0203(19)
C8A 0.028(2) 0.025(2) 0.032(2) 0.0042(18) 0.0122(17) 0.0112(17)
C9A 0.033(2) 0.046(3) 0.040(3) 0.018(2) 0.023(2) 0.017(2)
C10A 0.048(3) 0.058(3) 0.032(3) 0.010(2) 0.020(2) 0.002(2)
C11A 0.045(3) 0.067(3) 0.030(3) 0.011(2) 0.009(2) -0.001(2)
C12A 0.036(3) 0.043(3) 0.038(3) 0.013(2) 0.016(2) 0.005(2)
C13A 0.026(2) 0.026(2) 0.029(2) 0.0038(17) 0.0129(17) 0.0094(17)
C14A 0.021(2) 0.027(2) 0.030(2) 0.0043(17) 0.0111(17) 0.0038(18)
C15A 0.026(2) 0.033(2) 0.027(2) 0.0062(18) 0.0169(16) 0.0093(18)
C16A 0.0149(19) 0.034(2) 0.032(2) 0.0004(17) 0.0120(16) 0.0023(19)
C17A 0.022(2) 0.034(2) 0.025(2) 0.0035(18) 0.0145(16) 0.0089(17)
C18A 0.034(2) 0.043(2) 0.019(2) -0.001(2) 0.0109(17) 0.0028(19)
C19A 0.052(3) 0.082(4) 0.038(3) 0.022(3) 0.028(2) 0.013(2)
C20A 0.049(3) 0.092(4) 0.044(3) 0.007(3) 0.029(2) 0.000(3)
C21A 0.046(3) 0.101(4) 0.030(3) -0.026(3) 0.018(2) -0.001(3)
C22A 0.054(3) 0.076(4) 0.030(3) -0.033(3) 0.012(2) 0.016(2)
C23A 0.041(3) 0.056(3) 0.024(2) -0.007(2) 0.0102(18) 0.012(2)
C24A 0.020(2) 0.026(2) 0.031(2) 0.0008(17) 0.0074(16) 0.0056(17)
C25A 0.043(3) 0.038(2) 0.031(2) 0.006(2) 0.0106(19) 0.008(2)
C26A 0.048(3) 0.034(3) 0.043(3) -0.005(2) 0.014(2) 0.002(2)
C27A 0.039(3) 0.042(3) 0.053(3) 0.006(2) 0.016(2) 0.021(2)
C28A 0.031(2) 0.053(3) 0.037(3) 0.003(2) 0.0054(19) 0.021(2)
C29A 0.033(2) 0.043(3) 0.030(2) 0.005(2) 0.0051(18) 0.010(2)
C30A 0.024(2) 0.045(3) 0.028(2) 0.0056(19) 0.0135(17) 0.0163(19)
C31A 0.028(2) 0.044(3) 0.046(3) 0.008(2) 0.024(2) 0.017(2)
C32A 0.043(3) 0.047(3) 0.068(3) 0.013(2) 0.031(2) 0.019(2)
C33A 0.061(4) 0.051(3) 0.102(4) 0.021(3) 0.042(3) 0.021(3)
C34A 0.053(4) 0.075(4) 0.097(5) 0.035(3) 0.037(3) 0.046(3)
C35A 0.034(3) 0.073(3) 0.083(4) 0.010(3) 0.028(2) 0.045(3)
C36A 0.019(2) 0.065(3) 0.053(3) 0.007(2) 0.016(2) 0.036(2)
C37A 0.022(2) 0.058(3) 0.036(3) -0.003(2) 0.0125(18) 0.020(2)
C38A 0.040(3) 0.095(4) 0.048(3) 0.012(3) 0.014(2) 0.031(3)
C39A 0.040(3) 0.108(5) 0.052(3) -0.011(3) 0.010(2) 0.023(3)
C40A 0.046(3) 0.089(4) 0.045(3) -0.013(3) 0.017(2) 0.001(3)
C41A 0.033(3) 0.064(3) 0.039(3) -0.013(2) 0.010(2) 0.002(2)
C42A 0.023(2) 0.052(3) 0.034(2) -0.004(2) 0.0113(18) 0.013(2)
C43A 0.022(2) 0.038(2) 0.032(2) 0.0031(19) 0.0127(17) 0.0101(19)
O1B 0.0273(16) 0.0573(18) 0.0264(15) 0.0148(14) 0.0080(12) 0.0130(13)
O2B 0.0221(15) 0.0296(15) 0.0386(16) 0.0055(12) 0.0141(11) 0.0056(12)
O3B 0.0247(14) 0.0286(14) 0.0236(14) -0.0013(12) 0.0088(10) 0.0082(11)
O4B 0.0143(13) 0.0395(15) 0.0246(14) -0.0017(12) 0.0084(10) 0.0086(12)
O5B 0.0298(16) 0.0333(15) 0.0466(17) 0.0048(13) 0.0063(12) 0.0052(13)
C1B 0.019(2) 0.041(2) 0.032(2) 0.0085(19) 0.0093(17) 0.0161(19)
C2B 0.033(3) 0.042(3) 0.038(3) 0.010(2) 0.0089(19) 0.021(2)
C3B 0.034(3) 0.063(3) 0.041(3) 0.003(2) 0.005(2) 0.019(2)
C4B 0.037(3) 0.091(4) 0.050(3) -0.001(3) -0.004(2) 0.020(3)
C5B 0.030(3) 0.109(4) 0.050(3) 0.002(3) 0.008(2) 0.038(3)
C6B 0.030(3) 0.085(4) 0.056(3) 0.013(3) 0.020(2) 0.036(3)
C7B 0.030(2) 0.042(2) 0.049(3) 0.012(2) 0.017(2) 0.029(2)
C8B 0.029(2) 0.035(2) 0.045(3) 0.0116(19) 0.0207(19) 0.020(2)
C9B 0.036(3) 0.044(3) 0.056(3) 0.016(2) 0.023(2) 0.027(2)
C10B 0.052(3) 0.049(3) 0.055(3) 0.021(2) 0.032(2) 0.020(2)
C11B 0.058(3) 0.047(3) 0.040(3) 0.019(2) 0.021(2) 0.008(2)
C12B 0.038(3) 0.032(2) 0.045(3) 0.010(2) 0.022(2) 0.017(2)
C13B 0.031(2) 0.021(2) 0.036(2) 0.0054(18) 0.0140(18) 0.0116(18)
C14B 0.023(2) 0.031(2) 0.047(3) 0.0094(19) 0.0151(19) 0.019(2)
C15B 0.026(2) 0.031(2) 0.031(2) 0.0082(18) 0.0163(17) 0.0143(18)
C16B 0.019(2) 0.024(2) 0.030(2) -0.0040(17) 0.0124(16) -0.0030(18)
N1B 0.0275(18) 0.038(2) 0.0204(18) 0.0002(15) 0.0082(13) 0.0006(15)
C17B 0.023(2) 0.034(2) 0.020(2) 0.0042(18) 0.0093(15) 0.0051(17)
C18B 0.025(2) 0.051(3) 0.018(2) 0.003(2) 0.0058(16) 0.0041(19)
C19B 0.043(3) 0.063(3) 0.028(2) -0.001(2) 0.0116(19) 0.010(2)
C20B 0.058(3) 0.078(4) 0.029(3) -0.025(3) 0.009(2) 0.014(3)
C21B 0.051(3) 0.105(5) 0.026(3) -0.012(3) 0.016(2) 0.000(3)
C22B 0.048(3) 0.089(4) 0.036(3) 0.014(3) 0.022(2) -0.004(3)
C23B 0.041(3) 0.064(3) 0.028(2) 0.014(2) 0.0142(19) 0.000(2)
C24B 0.021(2) 0.023(2) 0.031(2) 0.0006(17) 0.0094(16) 0.0046(17)
C25B 0.035(2) 0.037(2) 0.041(3) -0.002(2) 0.0117(19) 0.005(2)
C26B 0.047(3) 0.031(2) 0.060(3) -0.004(2) 0.020(2) 0.007(2)
C27B 0.038(3) 0.038(3) 0.063(3) 0.009(2) 0.017(2) 0.025(2)
C28B 0.039(3) 0.041(3) 0.046(3) 0.005(2) 0.015(2) 0.022(2)
C29B 0.032(2) 0.024(2) 0.033(2) 0.0016(18) 0.0093(17) 0.0035(18)
C30B 0.026(2) 0.036(2) 0.023(2) 0.0013(19) 0.0101(16) 0.0094(18)
C31B 0.022(2) 0.038(2) 0.033(2) 0.0039(19) 0.0148(17) 0.0096(19)
C32B 0.026(2) 0.040(2) 0.050(3) 0.005(2) 0.0147(19) 0.008(2)
C33B 0.037(3) 0.044(3) 0.064(3) 0.013(2) 0.018(2) 0.008(2)
C34B 0.045(3) 0.050(3) 0.084(4) 0.022(2) 0.023(3) 0.025(3)
C35B 0.025(2) 0.054(3) 0.061(3) 0.004(2) 0.010(2) 0.028(2)
C36B 0.020(2) 0.042(2) 0.039(2) 0.0016(19) 0.0173(18) 0.017(2)
C37B 0.020(2) 0.047(3) 0.029(2) -0.0018(19) 0.0128(17) 0.0161(19)
C38B 0.033(3) 0.071(3) 0.033(3) -0.001(2) 0.003(2) 0.014(2)
C39B 0.047(3) 0.088(4) 0.027(3) -0.008(3) -0.001(2) 0.005(3)
C40B 0.044(3) 0.072(3) 0.038(3) 0.003(3) 0.009(2) -0.006(2)
C41B 0.032(2) 0.049(3) 0.030(2) -0.002(2) 0.0079(18) -0.004(2)
C42B 0.023(2) 0.040(2) 0.027(2) -0.0025(19) 0.0138(17) 0.0066(19)
C43B 0.025(2) 0.029(2) 0.030(2) 0.0031(18) 0.0160(17) 0.0069(18)
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
O1A C1A . 1.398(4) yes
O1A C17A . 1.437(4) yes
O2A C14A . 1.397(4) yes
O2A C15A . 1.401(4) yes
O3A C16A . 1.385(4) yes
O3A C15A . 1.412(4) yes
O4A C15A . 1.378(4) ?
O4A C30A . 1.424(4) ?
O5A C43A . 1.352(4) ?
O5A H5AA . 0.8200 ?
N1A C16A . 1.273(4) yes
N1A C17A . 1.459(4) yes
C1A C14A . 1.325(4) ?
C1A C2A . 1.416(5) ?
C2A C3A . 1.397(5) ?
C2A C7A . 1.426(5) ?
C3A C4A . 1.347(5) ?
C3A H3A . 0.9300 ?
C4A C5A . 1.408(5) ?
C4A H4A . 0.9300 ?
C5A C6A . 1.363(5) ?
C5A H5A . 0.9300 ?
C6A C7A . 1.400(5) ?
C6A H6A . 0.9300 ?
C7A C8A . 1.458(5) ?
C8A C9A . 1.400(5) ?
C8A C13A . 1.407(5) ?
C9A C10A . 1.362(5) ?
C9A H9A . 0.9300 ?
C10A C11A . 1.390(5) ?
C10A H10A . 0.9300 ?
C11A C12A . 1.365(5) ?
C11A H11A . 0.9300 ?
C12A C13A . 1.399(5) ?
C12A H12A . 0.9300 ?
C13A C14A . 1.425(5) ?
C15A C17A . 1.574(5) ?
C16A C24A . 1.447(5) ?
C17A C18A . 1.516(5) ?
C18A C23A . 1.374(5) ?
C18A C19A . 1.379(5) ?
C19A C20A . 1.396(6) ?
C19A H19A . 0.9300 ?
C20A C21A . 1.377(6) ?
C20A H20A . 0.9300 ?
C21A C22A . 1.356(6) ?
C21A H21A . 0.9300 ?
C22A C23A . 1.397(5) ?
C22A H22A . 0.9300 ?
C23A H23A . 0.9300 ?
C24A C25A . 1.392(5) ?
C24A C29A . 1.397(5) ?
C25A C26A . 1.352(5) ?
C25A H25A . 0.9300 ?
C26A C27A . 1.388(5) ?
C26A H26A . 0.9300 ?
C27A C28A . 1.364(5) ?
C27A H27A . 0.9300 ?
C28A C29A . 1.390(5) ?
C28A H28A . 0.9300 ?
C29A H29A . 0.9300 ?
C30A C43A . 1.345(5) ?
C30A C31A . 1.430(5) ?
C31A C32A . 1.401(5) ?
C31A C36A . 1.427(5) ?
C32A C33A . 1.396(5) ?
C32A H32A . 0.9300 ?
C33A C34A . 1.395(6) ?
C33A H33A . 0.9300 ?
C34A C35A . 1.361(6) ?
C34A H34A . 0.9300 ?
C35A C36A . 1.405(5) ?
C35A H35A . 0.9300 ?
C36A C37A . 1.440(5) ?
C37A C42A . 1.397(5) ?
C37A C38A . 1.416(5) ?
C38A C39A . 1.364(6) ?
C38A H38A . 0.9300 ?
C39A C40A . 1.382(6) ?
C39A H39A . 0.9300 ?
C40A C41A . 1.371(5) ?
C40A H40A . 0.9300 ?
C41A C42A . 1.389(5) ?
C41A H41A . 0.9300 ?
C42A C43A . 1.432(5) ?
O1B C1B . 1.395(4) yes
O1B C17B . 1.436(4) yes
O2B C15B . 1.396(4) yes
O2B C14B . 1.407(4) yes
O3B C16B . 1.377(4) yes
O3B C15B . 1.417(4) yes
O4B C15B . 1.371(4) ?
O4B C30B . 1.418(4) ?
O5B C43B . 1.358(4) ?
O5B H5BA . 0.8200 ?
C1B C14B . 1.328(5) ?
C1B C2B . 1.426(5) ?
C2B C3B . 1.403(5) ?
C2B C7B . 1.430(5) ?
C3B C4B . 1.342(5) ?
C3B H3B . 0.9300 ?
C4B C5B . 1.390(6) ?
C4B H4B . 0.9300 ?
C5B C6B . 1.376(5) ?
C5B H5B . 0.9300 ?
C6B C7B . 1.400(5) ?
C6B H6B . 0.9300 ?
C7B C8B . 1.449(5) ?
C8B C13B . 1.402(5) ?
C8B C9B . 1.415(5) ?
C9B C10B . 1.355(5) ?
C9B H9B . 0.9300 ?
C10B C11B . 1.388(5) ?
C10B H10B . 0.9300 ?
C11B C12B . 1.384(5) ?
C11B H11B . 0.9300 ?
C12B C13B . 1.399(5) ?
C12B H12B . 0.9300 ?
C13B C14B . 1.417(5) ?
C15B C17B . 1.577(5) ?
N1B C16B . 1.278(4) yes
C16B C24B . 1.444(5) ?
N1B C17B . 1.453(4) yes
C17B C18B . 1.518(5) ?
C18B C23B . 1.372(5) ?
C18B C19B . 1.392(5) ?
C19B C20B . 1.403(5) ?
C19B H19B . 0.9300 ?
C20B C21B . 1.361(6) ?
C20B H20B . 0.9300 ?
C21B C22B . 1.359(6) ?
C21B H21B . 0.9300 ?
C22B C23B . 1.402(5) ?
C22B H22B . 0.9300 ?
C23B H23B . 0.9300 ?
C24B C25B . 1.394(5) ?
C24B C29B . 1.396(4) ?
C25B C26B . 1.378(5) ?
C25B H25B . 0.9300 ?
C26B C27B . 1.381(5) ?
C26B H26B . 0.9300 ?
C27B C28B . 1.367(5) ?
C27B H27B . 0.9300 ?
C28B C29B . 1.369(5) ?
C28B H28B . 0.9300 ?
C29B H29B . 0.9300 ?
C30B C43B . 1.340(4) ?
C30B C31B . 1.423(5) ?
C31B C32B . 1.399(5) ?
C31B C36B . 1.427(5) ?
C32B C33B . 1.361(5) ?
C32B H32B . 0.9300 ?
C33B C34B . 1.395(5) ?
C33B H33B . 0.9300 ?
C34B C35B . 1.362(5) ?
C34B H34B . 0.9300 ?
C35B C36B . 1.409(5) ?
C35B H35B . 0.9300 ?
C36B C37B . 1.441(5) ?
C37B C38B . 1.408(5) ?
C37B C42B . 1.411(5) ?
C38B C39B . 1.358(5) ?
C38B H38B . 0.9300 ?
C39B C40B . 1.398(6) ?
C39B H39B . 0.9300 ?
C40B C41B . 1.369(5) ?
C40B H40B . 0.9300 ?
C41B C42B . 1.392(5) ?
C41B H41B . 0.9300 ?
C42B C43B . 1.438(5) ?