#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/82/2008260.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_2008260
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  443
_journal_page_last  445
_publ_section_title
;
A 2,2'-azobenzene-substituted calix[4]arene-crown-6
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Thu\'ery, Pierre'
  'Nierlich, Martine'
  'Saadioui, Mohamed'
  'Asfari, Zouhair'
  'Vicens, Jacques'
_chemical_formula_moiety  'C48 H46 N2 O8, C3 H7 N1 O1'
_chemical_formula_sum  'C51 H53 N3 O9'
_chemical_formula_weight  851.96
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  25.867(2)
_cell_length_b  17.085(2)
_cell_length_c  20.363(3)
_cell_angle_alpha  90.00
_cell_angle_beta  106.328(2)
_cell_angle_gamma  90.00
_cell_volume  8636.4(15)
_cell_formula_units_Z  8
_cell_measurement_temperature  123(2)
_exptl_crystal_density_diffrn  1.310
_diffrn_ambient_temperature  123(2)
_refine_ls_R_factor_obs  0.0591
_refine_ls_wR_factor_obs  0.1015
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  O1A 0.03678(11) 0.3557(2) 0.44536(11) 0.0304(7) Uani d . 1 . O
  O2A 0.06658(10) 0.5110(2) 0.42917(12) 0.0343(7) Uani d . 1 . O
  O3A 0.17283(12) 0.5869(2) 0.48154(14) 0.0397(8) Uani d . 1 . O
  O4A 0.23072(11) 0.3632(2) 0.49487(12) 0.0398(8) Uani d . 1 . O
  O5A 0.22385(12) 0.3222(2) 0.33581(13) 0.0485(9) Uani d . 1 . O
  O6A 0.11018(10) 0.2909(2) 0.29166(11) 0.0280(7) Uani d . 1 . O
  O7A 0.02015(11) 0.3836(2) 0.30785(12) 0.0355(8) Uani d . 1 . O
  H7OA 0.03054(11) 0.3782(2) 0.35516(12) 0.043 Uiso d R 1 . H
  O8A 0.11054(10) 0.2469(2) 0.41621(12) 0.0323(7) Uani d . 1 . O
  H8OA 0.11070(10) 0.2595(2) 0.37297(12) 0.039 Uiso d R 1 . H
  N1A 0.22150(14) 0.5368(2) 0.6182(2) 0.0440(10) Uani d . 1 . N
  N2A 0.22192(14) 0.4838(2) 0.5753(2) 0.0432(10) Uani d . 1 . N
  C1A 0.0532(2) 0.4094(2) 0.5017(2) 0.0311(11) Uani d . 1 . C
  H1A1 0.0691(2) 0.3811(2) 0.5439(2) 0.037 Uiso calc R 1 . H
  H1A2 0.0223(2) 0.4384(2) 0.5069(2) 0.037 Uiso calc R 1 . H
  C2A 0.0938(2) 0.4645(2) 0.4867(2) 0.0312(11) Uani d . 1 . C
  H2A1 0.1091(2) 0.4977(2) 0.5260(2) 0.037 Uiso calc R 1 . H
  H2A2 0.1227(2) 0.4352(2) 0.4766(2) 0.037 Uiso calc R 1 . H
  C3A 0.1005(2) 0.5417(3) 0.3906(2) 0.0407(12) Uani d . 1 . C
  H3A1 0.0784(2) 0.5550(3) 0.3450(2) 0.049 Uiso calc R 1 . H
  H3A2 0.1257(2) 0.5015(3) 0.3861(2) 0.049 Uiso calc R 1 . H
  C4A 0.1317(2) 0.6136(3) 0.4230(2) 0.0423(12) Uani d . 1 . C
  H4A1 0.1477(2) 0.6392(3) 0.3908(2) 0.051 Uiso calc R 1 . H
  H4A2 0.1082(2) 0.6505(3) 0.4365(2) 0.051 Uiso calc R 1 . H
  C5A 0.1991(2) 0.6409(3) 0.5272(2) 0.0370(11) Uani d . 1 . C
  C6A 0.2028(2) 0.7194(3) 0.5115(2) 0.0407(12) Uani d . 1 . C
  H6A 0.1875(2) 0.7362(3) 0.4668(2) 0.049 Uiso calc R 1 . H
  C7A 0.2287(2) 0.7733(3) 0.5607(3) 0.0501(13) Uani d . 1 . C
  H7A 0.2308(2) 0.8255(3) 0.5489(3) 0.060 Uiso calc R 1 . H
  C8A 0.2513(2) 0.7486(3) 0.6277(3) 0.0569(14) Uani d . 1 . C
  H8A 0.2685(2) 0.7841(3) 0.6614(3) 0.068 Uiso calc R 1 . H
  C9A 0.2479(2) 0.6696(3) 0.6437(2) 0.0532(14) Uani d . 1 . C
  H9A 0.2623(2) 0.6532(3) 0.6887(2) 0.064 Uiso calc R 1 . H
  C10A 0.2236(2) 0.6154(3) 0.5944(2) 0.0396(12) Uani d . 1 . C
  C11A 0.2144(2) 0.4074(3) 0.5978(2) 0.0364(11) Uani d . 1 . C
  C12A 0.2017(2) 0.3910(3) 0.6589(2) 0.0400(12) Uani d . 1 . C
  H12A 0.1975(2) 0.4318(3) 0.6872(2) 0.048 Uiso calc R 1 . H
  C13A 0.1953(2) 0.3148(3) 0.6771(2) 0.0428(12) Uani d . 1 . C
  H13A 0.1880(2) 0.3043(3) 0.7185(2) 0.051 Uiso calc R 1 . H
  C14A 0.1997(2) 0.2541(3) 0.6345(2) 0.0418(12) Uani d . 1 . C
  H14A 0.1947(2) 0.2029(3) 0.6468(2) 0.050 Uiso calc R 1 . H
  C15A 0.2114(2) 0.2689(3) 0.5738(2) 0.0387(12) Uani d . 1 . C
  H15A 0.2144(2) 0.2275(3) 0.5453(2) 0.046 Uiso calc R 1 . H
  C16A 0.2188(2) 0.3448(3) 0.5549(2) 0.0376(12) Uani d . 1 . C
  C17A 0.2479(2) 0.2994(3) 0.4602(2) 0.0400(12) Uani d . 1 . C
  H17A 0.2188(2) 0.2620(3) 0.4449(2) 0.048 Uiso calc R 1 . H
  H17B 0.2782(2) 0.2729(3) 0.4914(2) 0.048 Uiso calc R 1 . H
  C18A 0.2643(2) 0.3301(3) 0.3998(2) 0.0472(13) Uani d . 1 . C
  H18A 0.2734(2) 0.3851(3) 0.4074(2) 0.057 Uiso calc R 1 . H
  H18B 0.2964(2) 0.3027(3) 0.3971(2) 0.057 Uiso calc R 1 . H
  C19A 0.1826(2) 0.3815(3) 0.3290(2) 0.0442(12) Uani d . 1 . C
  H19A 0.1959(2) 0.4321(3) 0.3195(2) 0.053 Uiso calc R 1 . H
  H19B 0.1716(2) 0.3853(3) 0.3707(2) 0.053 Uiso calc R 1 . H
  C20A 0.1360(2) 0.3553(3) 0.2698(2) 0.0427(12) Uani d . 1 . C
  H20A 0.1106(2) 0.3980(3) 0.2552(2) 0.051 Uiso calc R 1 . H
  H20B 0.1490(2) 0.3399(3) 0.2315(2) 0.051 Uiso calc R 1 . H
  C21A -0.0033(2) 0.3013(2) 0.4492(2) 0.0281(10) Uani d . 1 . C
  C22A 0.0118(2) 0.2310(3) 0.4842(2) 0.0288(11) Uani d . 1 . C
  C23A -0.0301(2) 0.1777(2) 0.4825(2) 0.0308(11) Uani d . 1 . C
  H23A -0.0220(2) 0.1298(2) 0.5049(2) 0.037 Uiso calc R 1 . H
  C24A -0.0826(2) 0.1949(3) 0.4487(2) 0.0330(11) Uani d . 1 . C
  H24A -0.1096(2) 0.1591(3) 0.4494(2) 0.040 Uiso calc R 1 . H
  C25A -0.0959(2) 0.2646(2) 0.4138(2) 0.0326(11) Uani d . 1 . C
  H25A -0.1317(2) 0.2753(2) 0.3908(2) 0.039 Uiso calc R 1 . H
  C26A -0.0561(2) 0.3193(2) 0.4126(2) 0.0286(10) Uani d . 1 . C
  C27A -0.0706(2) 0.3918(2) 0.3685(2) 0.0317(11) Uani d . 1 . C
  H27A -0.0431(2) 0.4313(2) 0.3847(2) 0.038 Uiso calc R 1 . H
  H27B -0.1045(2) 0.4128(2) 0.3726(2) 0.038 Uiso calc R 1 . H
  C28A -0.0759(2) 0.3735(2) 0.2938(2) 0.0280(10) Uani d . 1 . C
  C29A -0.0306(2) 0.3674(2) 0.2692(2) 0.0270(10) Uani d . 1 . C
  C30A -0.0357(2) 0.3443(2) 0.2013(2) 0.0259(10) Uani d . 1 . C
  C31A -0.0866(2) 0.3301(2) 0.1584(2) 0.0321(11) Uani d . 1 . C
  H31A -0.0904(2) 0.3156(2) 0.1132(2) 0.039 Uiso calc R 1 . H
  C32A -0.1321(2) 0.3370(2) 0.1809(2) 0.0385(12) Uani d . 1 . C
  H32A -0.1660(2) 0.3271(2) 0.1515(2) 0.046 Uiso calc R 1 . H
  C33A -0.1262(2) 0.3589(2) 0.2486(2) 0.0347(11) Uani d . 1 . C
  H33A -0.1567(2) 0.3638(2) 0.2638(2) 0.042 Uiso calc R 1 . H
  C34A 0.0143(2) 0.3335(2) 0.1766(2) 0.0295(11) Uani d . 1 . C
  H34A 0.0049(2) 0.3430(2) 0.1277(2) 0.035 Uiso calc R 1 . H
  H34B 0.0411(2) 0.3720(2) 0.1987(2) 0.035 Uiso calc R 1 . H
  C35A 0.0386(2) 0.2525(3) 0.1912(2) 0.0279(11) Uani d . 1 . C
  C36A 0.0829(2) 0.2336(3) 0.2466(2) 0.0276(10) Uani d . 1 . C
  C37A 0.0990(2) 0.1573(3) 0.2628(2) 0.0272(10) Uani d . 1 . C
  C38A 0.0728(2) 0.0968(2) 0.2208(2) 0.0314(11) Uani d . 1 . C
  H38A 0.0832(2) 0.0451(2) 0.2315(2) 0.038 Uiso calc R 1 . H
  C39A 0.0316(2) 0.1135(3) 0.1635(2) 0.0350(11) Uani d . 1 . C
  H39A 0.0150(2) 0.0733(3) 0.1343(2) 0.042 Uiso calc R 1 . H
  C40A 0.0145(2) 0.1895(3) 0.1489(2) 0.0307(11) Uani d . 1 . C
  H40A -0.0137(2) 0.1996(3) 0.1100(2) 0.037 Uiso calc R 1 . H
  C41A 0.1453(2) 0.1369(2) 0.3255(2) 0.0304(11) Uani d . 1 . C
  H41A 0.1690(2) 0.1819(2) 0.3378(2) 0.037 Uiso calc R 1 . H
  H41B 0.1660(2) 0.0944(2) 0.3140(2) 0.037 Uiso calc R 1 . H
  C42A 0.1266(2) 0.1129(3) 0.3875(2) 0.0306(11) Uani d . 1 . C
  C43A 0.1096(2) 0.1689(3) 0.4272(2) 0.0286(10) Uani d . 1 . C
  C44A 0.0914(2) 0.1461(3) 0.4832(2) 0.0292(10) Uani d . 1 . C
  C45A 0.0926(2) 0.0674(3) 0.4996(2) 0.0367(12) Uani d . 1 . C
  H45A 0.0819(2) 0.0519(3) 0.5376(2) 0.044 Uiso calc R 1 . H
  C46A 0.1091(2) 0.0114(3) 0.4613(2) 0.0396(12) Uani d . 1 . C
  H46A 0.1091(2) -0.0413(3) 0.4726(2) 0.048 Uiso calc R 1 . H
  C47A 0.1258(2) 0.0351(3) 0.4054(2) 0.0374(11) Uani d . 1 . C
  H47A 0.1368(2) -0.0026(3) 0.3793(2) 0.045 Uiso calc R 1 . H
  C48A 0.0694(2) 0.2089(2) 0.5208(2) 0.0320(11) Uani d . 1 . C
  H48A 0.0712(2) 0.1903(2) 0.5663(2) 0.038 Uiso calc R 1 . H
  H48B 0.0920(2) 0.2552(2) 0.5256(2) 0.038 Uiso calc R 1 . H
  O1B 0.44662(12) 0.4725(2) 0.08509(13) 0.0435(8) Uani d . 1 . O
  O2B 0.41785(12) 0.6399(2) 0.08519(14) 0.0514(9) Uani d . 1 . O
  O3B 0.32921(12) 0.7287(2) -0.01102(14) 0.0468(8) Uani d . 1 . O
  O4B 0.25847(11) 0.5076(2) -0.01677(14) 0.0449(8) Uani d . 1 . O
  O5B 0.26649(12) 0.4319(2) 0.14872(14) 0.0484(9) Uani d . 1 . O
  O6B 0.36185(12) 0.3918(2) 0.24226(13) 0.0457(8) Uani d . 1 . O
  O7B 0.45692(12) 0.4798(2) 0.22275(14) 0.0500(9) Uani d . 1 . O
  H7OB 0.46072(12) 0.4688(2) 0.16902(14) 0.060 Uiso d R 1 . H
  O8B 0.37401(11) 0.3568(2) 0.11330(13) 0.0466(8) Uani d . 1 . O
  H8OB 0.37079(11) 0.3605(2) 0.16364(13) 0.056 Uiso d R 1 . H
  N1B 0.27654(14) 0.6702(2) -0.1443(2) 0.0441(10) Uani d . 1 . N
  N2B 0.27436(14) 0.6207(2) -0.0988(2) 0.0429(10) Uani d . 1 . N
  C1B 0.4346(2) 0.5258(3) 0.0276(2) 0.0483(13) Uani d . 1 . C
  H1B1 0.4210(2) 0.4970(3) -0.0148(2) 0.058 Uiso calc R 1 . H
  H1B2 0.4669(2) 0.5535(3) 0.0259(2) 0.058 Uiso calc R 1 . H
  C2B 0.3930(2) 0.5827(3) 0.0363(2) 0.0465(13) Uani d . 1 . C
  H2B1 0.3758(2) 0.6076(3) -0.0071(2) 0.056 Uiso calc R 1 . H
  H2B2 0.3656(2) 0.5552(3) 0.0515(2) 0.056 Uiso calc R 1 . H
  C3B 0.3816(2) 0.6920(3) 0.1015(2) 0.0537(14) Uani d . 1 . C
  H3B1 0.3984(2) 0.7137(3) 0.1465(2) 0.064 Uiso calc R 1 . H
  H3B2 0.3502(2) 0.6627(3) 0.1044(2) 0.064 Uiso calc R 1 . H
  C4B 0.3629(2) 0.7589(3) 0.0520(2) 0.0555(14) Uani d . 1 . C
  H4B1 0.3430(2) 0.7965(3) 0.0711(2) 0.067 Uiso calc R 1 . H
  H4B2 0.3938(2) 0.7853(3) 0.0440(2) 0.067 Uiso calc R 1 . H
  C5B 0.3036(2) 0.7808(3) -0.0609(2) 0.0413(12) Uani d . 1 . C
  C6B 0.3037(2) 0.8613(3) -0.0504(2) 0.0544(14) Uani d . 1 . C
  H6B 0.3228(2) 0.8824(3) -0.0085(2) 0.065 Uiso calc R 1 . H
  C7B 0.2752(2) 0.9100(3) -0.1024(3) 0.0568(14) Uani d . 1 . C
  H7B 0.2742(2) 0.9635(3) -0.0945(3) 0.068 Uiso calc R 1 . H
  C8B 0.2482(2) 0.8803(3) -0.1664(3) 0.0585(14) Uani d . 1 . C
  H8B 0.2291(2) 0.9132(3) -0.2012(3) 0.070 Uiso calc R 1 . H
  C9B 0.2505(2) 0.8003(3) -0.1770(2) 0.0499(13) Uani d . 1 . C
  H9B 0.2342(2) 0.7800(3) -0.2203(2) 0.060 Uiso calc R 1 . H
  C10B 0.2764(2) 0.7504(3) -0.1252(2) 0.0401(12) Uani d . 1 . C
  C11B 0.2778(2) 0.5412(3) -0.1201(2) 0.0382(12) Uani d . 1 . C
  C12B 0.2901(2) 0.5210(3) -0.1795(2) 0.0428(12) Uani d . 1 . C
  H12B 0.2945(2) 0.5599(3) -0.2095(2) 0.051 Uiso calc R 1 . H
  C13B 0.2961(2) 0.4434(3) -0.1949(2) 0.0484(13) Uani d . 1 . C
  H13B 0.3040(2) 0.4301(3) -0.2353(2) 0.058 Uiso calc R 1 . H
  C14B 0.2903(2) 0.3856(3) -0.1500(2) 0.0520(14) Uani d . 1 . C
  H14B 0.2948(2) 0.3333(3) -0.1599(2) 0.062 Uiso calc R 1 . H
  C15B 0.2775(2) 0.4055(3) -0.0895(2) 0.0468(13) Uani d . 1 . C
  H15B 0.2733(2) 0.3666(3) -0.0594(2) 0.056 Uiso calc R 1 . H
  C16B 0.2711(2) 0.4831(3) -0.0750(2) 0.0409(12) Uani d . 1 . C
  C17B 0.2554(2) 0.4474(3) 0.0325(2) 0.0451(13) Uani d . 1 . C
  H17C 0.2865(2) 0.4132(3) 0.0414(2) 0.054 Uiso calc R 1 . H
  H17D 0.2231(2) 0.4161(3) 0.0154(2) 0.054 Uiso calc R 1 . H
  C18B 0.2540(2) 0.4900(3) 0.0962(2) 0.0494(13) Uani d . 1 . C
  H18C 0.2804(2) 0.5318(3) 0.1063(2) 0.059 Uiso calc R 1 . H
  H18D 0.2186(2) 0.5121(3) 0.0914(2) 0.059 Uiso calc R 1 . H
  C19B 0.2813(2) 0.4651(3) 0.2162(2) 0.0507(13) Uani d . 1 . C
  H19C 0.2494(2) 0.4788(3) 0.2297(2) 0.061 Uiso calc R 1 . H
  H19D 0.3026(2) 0.5121(3) 0.2173(2) 0.061 Uiso calc R 1 . H
  C20B 0.3138(2) 0.4043(3) 0.2640(2) 0.0502(13) Uani d . 1 . C
  H20C 0.3231(2) 0.4228(3) 0.3109(2) 0.060 Uiso calc R 1 . H
  H20D 0.2934(2) 0.3561(3) 0.2609(2) 0.060 Uiso calc R 1 . H
  C21B 0.4853(2) 0.4152(3) 0.0831(2) 0.0402(12) Uani d . 1 . C
  C22B 0.4700(2) 0.3499(3) 0.0419(2) 0.0418(12) Uani d . 1 . C
  C23B 0.5103(2) 0.2953(3) 0.0412(2) 0.0445(13) Uani d . 1 . C
  H23B 0.5017(2) 0.2517(3) 0.0129(2) 0.053 Uiso calc R 1 . H
  C24B 0.5626(2) 0.3048(3) 0.0818(2) 0.0477(13) Uani d . 1 . C
  H24B 0.5888(2) 0.2680(3) 0.0806(2) 0.057 Uiso calc R 1 . H
  C25B 0.5756(2) 0.3695(3) 0.1241(2) 0.0450(13) Uani d . 1 . C
  H25B 0.6106(2) 0.3750(3) 0.1523(2) 0.054 Uiso calc R 1 . H
  C26B 0.5370(2) 0.4270(3) 0.1254(2) 0.0438(12) Uani d . 1 . C
  C27B 0.5519(2) 0.4963(3) 0.1726(2) 0.0472(13) Uani d . 1 . C
  H27C 0.5255(2) 0.5375(3) 0.1566(2) 0.057 Uiso calc R 1 . H
  H27D 0.5867(2) 0.5161(3) 0.1710(2) 0.057 Uiso calc R 1 . H
  C28B 0.5544(2) 0.4763(3) 0.2458(2) 0.0469(13) Uani d . 1 . C
  C29B 0.5073(2) 0.4692(3) 0.2666(2) 0.0469(13) Uani d . 1 . C
  C30B 0.5087(2) 0.4493(3) 0.3332(2) 0.0459(13) Uani d . 1 . C
  C31B 0.5584(2) 0.4413(3) 0.3811(2) 0.0519(14) Uani d . 1 . C
  H31B 0.5600(2) 0.4300(3) 0.4263(2) 0.062 Uiso calc R 1 . H
  C32B 0.6059(2) 0.4497(3) 0.3627(2) 0.0550(14) Uani d . 1 . C
  H32B 0.6391(2) 0.4446(3) 0.3954(2) 0.066 Uiso calc R 1 . H
  C33B 0.6034(2) 0.4659(3) 0.2950(2) 0.0500(13) Uani d . 1 . C
  H33B 0.6352(2) 0.4699(3) 0.2824(2) 0.060 Uiso calc R 1 . H
  C34B 0.4570(2) 0.4325(3) 0.3524(2) 0.0503(14) Uani d . 1 . C
  H34C 0.4289(2) 0.4686(3) 0.3290(2) 0.060 Uiso calc R 1 . H
  H34D 0.4630(2) 0.4387(3) 0.4014(2) 0.060 Uiso calc R 1 . H
  C35B 0.4402(2) 0.3488(3) 0.3314(2) 0.0437(13) Uani d . 1 . C
  C36B 0.3945(2) 0.3304(3) 0.2776(2) 0.0437(13) Uani d . 1 . C
  C37B 0.3828(2) 0.2548(3) 0.2532(2) 0.0400(12) Uani d . 1 . C
  C38B 0.4162(2) 0.1955(3) 0.2869(2) 0.0495(13) Uani d . 1 . C
  H38B 0.4090(2) 0.1441(3) 0.2721(2) 0.059 Uiso calc R 1 . H
  C39B 0.4605(2) 0.2115(3) 0.3426(2) 0.0489(13) Uani d . 1 . C
  H39B 0.4822(2) 0.1710(3) 0.3656(2) 0.059 Uiso calc R 1 . H
  C40B 0.4717(2) 0.2866(3) 0.3630(2) 0.0460(13) Uani d . 1 . C
  H40B 0.5017(2) 0.2967(3) 0.3997(2) 0.055 Uiso calc R 1 . H
  C41B 0.3376(2) 0.2369(3) 0.1908(2) 0.0450(13) Uani d . 1 . C
  H41C 0.3130(2) 0.2809(3) 0.1813(2) 0.054 Uiso calc R 1 . H
  H41D 0.3180(2) 0.1918(3) 0.2002(2) 0.054 Uiso calc R 1 . H
  C42B 0.3561(2) 0.2202(3) 0.1282(2) 0.0430(12) Uani d . 1 . C
  C43B 0.3732(2) 0.2797(3) 0.0939(2) 0.0398(12) Uani d . 1 . C
  C44B 0.3906(2) 0.2663(3) 0.0351(2) 0.0424(12) Uani d . 1 . C
  C45B 0.3903(2) 0.1905(3) 0.0122(2) 0.0488(13) Uani d . 1 . C
  H45B 0.4020(2) 0.1806(3) -0.0262(2) 0.059 Uiso calc R 1 . H
  C46B 0.3731(2) 0.1289(3) 0.0445(2) 0.0523(14) Uani d . 1 . C
  H46B 0.3727(2) 0.0780(3) 0.0280(2) 0.063 Uiso calc R 1 . H
  C47B 0.3563(2) 0.1450(3) 0.1028(2) 0.0484(13) Uani d . 1 . C
  H47B 0.3449(2) 0.1038(3) 0.1252(2) 0.058 Uiso calc R 1 . H
  C48B 0.4124(2) 0.3326(3) 0.0022(2) 0.0439(13) Uani d . 1 . C
  H48C 0.3905(2) 0.3789(3) 0.0010(2) 0.053 Uiso calc R 1 . H
  H48D 0.4108(2) 0.3188(3) -0.0446(2) 0.053 Uiso calc R 1 . H
  O1 0.4363(2) 0.5974(2) 0.4450(2) 0.0871(13) Uani d . 1 . O
  N1 0.4491(2) 0.6371(2) 0.3437(2) 0.0597(12) Uani d . 1 . N
  C1 0.4663(2) 0.6149(3) 0.4092(3) 0.074(2) Uani d . 1 . C
  H1 0.5033(2) 0.6124(3) 0.4293(3) 0.089 Uiso calc R 1 . H
  C2 0.3917(2) 0.6416(3) 0.3078(3) 0.076(2) Uani d . 1 . C
  H2A 0.3840(3) 0.6090(14) 0.2679(9) 0.114 Uiso calc R 1 . H
  H2B 0.3823(3) 0.6948(4) 0.2944(14) 0.114 Uiso calc R 1 . H
  H2C 0.3712(2) 0.6241(17) 0.3376(6) 0.114 Uiso calc R 1 . H
  C3 0.4861(2) 0.6642(3) 0.3080(3) 0.079(2) Uani d . 1 . C
  H3A 0.4776(9) 0.7173(7) 0.2935(15) 0.119 Uiso calc R 1 . H
  H3B 0.4834(10) 0.6317(13) 0.2687(10) 0.119 Uiso calc R 1 . H
  H3C 0.5222(2) 0.6618(19) 0.3379(6) 0.119 Uiso calc R 1 . H
  O2 0.1422(2) 0.5287(2) 0.2000(2) 0.0848(13) Uani d . 1 . O
  N2 0.0654(2) 0.5971(2) 0.1930(2) 0.0324(9) Uani d . 1 . N
  C4 0.1182(2) 0.5884(3) 0.2097(2) 0.0570(14) Uani d . 1 . C
  H4 0.1391(2) 0.6307(3) 0.2304(2) 0.068 Uiso calc R 1 . H
  C5 0.0412(2) 0.6694(2) 0.2062(2) 0.0439(13) Uani d . 1 . C
  H5A 0.0160(7) 0.6587(3) 0.2318(11) 0.066 Uiso calc R 1 . H
  H5B 0.0228(8) 0.6938(7) 0.1635(2) 0.066 Uiso calc R 1 . H
  H5C 0.0688(2) 0.7039(6) 0.2320(10) 0.066 Uiso calc R 1 . H
  C6 0.0298(2) 0.5366(3) 0.1595(2) 0.0557(14) Uani d . 1 . C
  H6C 0.0029(6) 0.5581(4) 0.1212(8) 0.084 Uiso calc R 1 . H
  H6D 0.0126(8) 0.5137(11) 0.1910(4) 0.084 Uiso calc R 1 . H
  H6E 0.0499(2) 0.4971(7) 0.1437(11) 0.084 Uiso calc R 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
  O1A 0.036(2) 0.030(2) 0.0282(14) -0.011(2) 0.0134(13) -0.0077(13)
  O2A 0.030(2) 0.036(2) 0.036(2) -0.001(2) 0.0082(14) 0.0065(14)
  O3A 0.034(2) 0.036(2) 0.048(2) -0.002(2) 0.010(2) 0.006(2)
  O4A 0.046(2) 0.038(2) 0.037(2) 0.008(2) 0.0160(15) 0.0066(14)
  O5A 0.045(2) 0.058(2) 0.043(2) -0.003(2) 0.013(2) -0.003(2)
  O6A 0.030(2) 0.025(2) 0.0303(15) -0.0087(15) 0.0111(13) -0.0016(13)
  O7A 0.033(2) 0.047(2) 0.0255(14) -0.001(2) 0.0079(14) 0.0007(14)
  O8A 0.043(2) 0.028(2) 0.0284(14) 0.000(2) 0.0149(14) 0.0014(13)
  N1A 0.041(3) 0.047(3) 0.041(2) -0.004(2) 0.007(2) -0.002(2)
  N2A 0.037(3) 0.046(3) 0.046(2) 0.008(2) 0.012(2) -0.002(2)
  C1A 0.036(3) 0.030(3) 0.029(2) -0.001(2) 0.010(2) -0.004(2)
  C2A 0.030(3) 0.036(3) 0.025(2) 0.003(2) 0.005(2) -0.002(2)
  C3A 0.040(3) 0.043(3) 0.040(2) 0.006(3) 0.013(2) 0.008(2)
  C4A 0.038(3) 0.041(3) 0.048(3) 0.000(3) 0.013(2) 0.010(2)
  C5A 0.024(3) 0.036(3) 0.052(3) 0.003(3) 0.012(2) 0.002(3)
  C6A 0.032(3) 0.038(3) 0.054(3) 0.002(3) 0.015(2) 0.004(3)
  C7A 0.037(3) 0.046(4) 0.071(4) -0.006(3) 0.022(3) 0.000(3)
  C8A 0.044(4) 0.055(4) 0.071(4) -0.008(3) 0.014(3) -0.010(3)
  C9A 0.051(4) 0.050(4) 0.059(3) 0.001(3) 0.015(3) 0.001(3)
  C10A 0.031(3) 0.039(3) 0.050(3) -0.001(3) 0.013(2) 0.000(3)
  C11A 0.034(3) 0.036(3) 0.036(3) 0.006(2) 0.005(2) 0.006(2)
  C12A 0.030(3) 0.052(4) 0.037(2) 0.003(3) 0.007(2) -0.003(2)
  C13A 0.041(3) 0.047(4) 0.045(3) 0.002(3) 0.020(2) 0.004(3)
  C14A 0.043(3) 0.038(3) 0.044(3) 0.007(3) 0.011(2) 0.007(2)
  C15A 0.037(3) 0.041(3) 0.039(3) 0.008(3) 0.013(2) -0.002(2)
  C16A 0.034(3) 0.042(3) 0.036(2) 0.009(3) 0.007(2) 0.004(2)
  C17A 0.036(3) 0.043(3) 0.040(2) -0.002(3) 0.009(2) -0.006(2)
  C18A 0.047(3) 0.060(4) 0.032(2) -0.010(3) 0.006(2) -0.001(2)
  C19A 0.029(3) 0.026(3) 0.083(3) -0.001(2) 0.024(3) -0.010(3)
  C20A 0.036(3) 0.049(3) 0.037(2) -0.014(3) 0.000(2) 0.005(2)
  C21A 0.031(3) 0.031(3) 0.027(2) -0.002(2) 0.016(2) -0.010(2)
  C22A 0.036(3) 0.031(3) 0.021(2) -0.001(2) 0.011(2) -0.004(2)
  C23A 0.048(3) 0.026(3) 0.024(2) 0.000(3) 0.019(2) 0.000(2)
  C24A 0.032(3) 0.039(3) 0.031(2) -0.005(3) 0.013(2) 0.001(2)
  C25A 0.030(3) 0.037(3) 0.034(2) 0.006(2) 0.013(2) -0.002(2)
  C26A 0.033(3) 0.025(3) 0.033(2) 0.003(2) 0.017(2) -0.004(2)
  C27A 0.030(3) 0.029(3) 0.040(2) -0.001(2) 0.015(2) -0.001(2)
  C28A 0.035(3) 0.017(3) 0.035(2) 0.003(2) 0.015(2) 0.005(2)
  C29A 0.031(3) 0.017(3) 0.031(2) 0.001(2) 0.007(2) 0.002(2)
  C30A 0.028(3) 0.022(3) 0.027(2) 0.004(2) 0.006(2) 0.009(2)
  C31A 0.034(3) 0.028(3) 0.032(2) 0.003(2) 0.004(2) 0.000(2)
  C32A 0.029(3) 0.046(3) 0.035(2) 0.000(2) 0.000(2) 0.002(2)
  C33A 0.025(3) 0.033(3) 0.048(3) 0.001(2) 0.013(2) 0.006(2)
  C34A 0.033(3) 0.033(3) 0.022(2) -0.002(2) 0.006(2) -0.001(2)
  C35A 0.029(3) 0.035(3) 0.024(2) -0.005(2) 0.015(2) -0.001(2)
  C36A 0.025(3) 0.032(3) 0.029(2) -0.010(2) 0.013(2) -0.009(2)
  C37A 0.029(3) 0.033(3) 0.023(2) 0.001(2) 0.015(2) 0.005(2)
  C38A 0.039(3) 0.025(3) 0.037(2) 0.005(2) 0.021(2) 0.002(2)
  C39A 0.041(3) 0.037(3) 0.031(2) -0.007(3) 0.017(2) -0.010(2)
  C40A 0.027(3) 0.047(3) 0.022(2) -0.001(3) 0.011(2) -0.001(2)
  C41A 0.030(3) 0.030(3) 0.035(2) 0.001(2) 0.016(2) -0.004(2)
  C42A 0.024(3) 0.036(3) 0.030(2) 0.000(2) 0.004(2) 0.004(2)
  C43A 0.022(3) 0.032(3) 0.028(2) -0.002(2) 0.001(2) 0.001(2)
  C44A 0.022(3) 0.034(3) 0.027(2) -0.004(2) 0.000(2) 0.001(2)
  C45A 0.027(3) 0.044(3) 0.038(2) -0.003(2) 0.009(2) 0.007(2)
  C46A 0.049(3) 0.030(3) 0.043(3) -0.003(3) 0.017(2) 0.006(2)
  C47A 0.034(3) 0.035(3) 0.041(2) 0.008(2) 0.009(2) -0.002(2)
  C48A 0.037(3) 0.036(3) 0.024(2) -0.003(2) 0.010(2) 0.002(2)
  O1B 0.040(2) 0.051(2) 0.042(2) 0.011(2) 0.016(2) 0.014(2)
  O2B 0.036(2) 0.056(2) 0.053(2) -0.002(2) -0.002(2) -0.005(2)
  O3B 0.045(2) 0.046(2) 0.045(2) 0.000(2) 0.006(2) 0.001(2)
  O4B 0.045(2) 0.039(2) 0.049(2) -0.004(2) 0.011(2) 0.006(2)
  O5B 0.055(2) 0.047(2) 0.043(2) 0.000(2) 0.013(2) 0.007(2)
  O6B 0.034(2) 0.057(2) 0.049(2) 0.008(2) 0.016(2) 0.014(2)
  O7B 0.041(2) 0.063(2) 0.045(2) 0.000(2) 0.011(2) 0.007(2)
  O8B 0.043(2) 0.054(2) 0.045(2) 0.002(2) 0.016(2) 0.006(2)
  N1B 0.032(3) 0.047(3) 0.052(2) 0.002(2) 0.010(2) 0.006(2)
  N2B 0.028(2) 0.045(3) 0.052(2) 0.004(2) 0.005(2) 0.010(2)
  C1B 0.036(3) 0.063(4) 0.046(3) 0.007(3) 0.011(2) 0.011(3)
  C2B 0.032(3) 0.054(4) 0.050(3) 0.003(3) 0.006(2) 0.000(3)
  C3B 0.051(4) 0.058(4) 0.049(3) 0.012(3) 0.009(3) 0.001(3)
  C4B 0.052(4) 0.060(4) 0.050(3) -0.001(3) 0.007(3) -0.009(3)
  C5B 0.034(3) 0.039(4) 0.050(3) 0.005(3) 0.012(3) 0.009(3)
  C6B 0.049(4) 0.048(4) 0.065(3) -0.002(3) 0.014(3) 0.003(3)
  C7B 0.050(4) 0.039(4) 0.081(4) 0.003(3) 0.018(3) 0.009(3)
  C8B 0.045(4) 0.053(4) 0.074(4) -0.003(3) 0.013(3) 0.012(3)
  C9B 0.042(3) 0.046(4) 0.058(3) -0.002(3) 0.008(3) 0.017(3)
  C10B 0.025(3) 0.038(4) 0.056(3) 0.002(3) 0.010(2) 0.003(3)
  C11B 0.028(3) 0.032(3) 0.051(3) 0.001(2) 0.004(2) -0.002(2)
  C12B 0.033(3) 0.043(4) 0.050(3) -0.002(3) 0.008(2) 0.000(2)
  C13B 0.045(3) 0.049(4) 0.048(3) -0.005(3) 0.010(2) -0.006(3)
  C14B 0.040(3) 0.047(4) 0.066(3) -0.002(3) 0.010(3) 0.000(3)
  C15B 0.039(3) 0.045(4) 0.051(3) -0.003(3) 0.003(2) -0.002(3)
  C16B 0.027(3) 0.040(3) 0.054(3) -0.007(3) 0.009(2) -0.002(3)
  C17B 0.043(3) 0.044(3) 0.045(3) -0.001(3) 0.008(2) 0.005(2)
  C18B 0.050(3) 0.050(4) 0.043(3) 0.007(3) 0.005(2) 0.010(3)
  C19B 0.048(3) 0.056(4) 0.050(3) 0.006(3) 0.016(3) 0.003(3)
  C20B 0.043(3) 0.064(4) 0.047(3) 0.013(3) 0.017(2) 0.011(3)
  C21B 0.029(3) 0.046(4) 0.047(3) 0.006(3) 0.015(3) 0.007(3)
  C22B 0.031(3) 0.049(4) 0.045(3) 0.001(3) 0.011(2) 0.000(3)
  C23B 0.041(3) 0.052(4) 0.041(3) -0.002(3) 0.012(3) 0.001(2)
  C24B 0.032(3) 0.059(4) 0.050(3) 0.005(3) 0.009(3) 0.005(3)
  C25B 0.031(3) 0.054(4) 0.048(3) -0.006(3) 0.007(2) 0.004(3)
  C26B 0.035(3) 0.042(3) 0.055(3) 0.003(3) 0.013(3) 0.006(3)
  C27B 0.048(3) 0.042(3) 0.054(3) -0.005(3) 0.019(3) 0.000(3)
  C28B 0.042(3) 0.049(4) 0.047(3) -0.005(3) 0.010(3) 0.007(2)
  C29B 0.041(4) 0.047(4) 0.045(3) -0.003(3) 0.001(3) 0.003(2)
  C30B 0.045(4) 0.049(4) 0.040(3) -0.008(3) 0.006(3) 0.003(2)
  C31B 0.056(4) 0.049(4) 0.052(3) -0.005(3) 0.018(3) 0.005(3)
  C32B 0.057(4) 0.049(4) 0.052(3) -0.005(3) 0.003(3) 0.010(3)
  C33B 0.041(4) 0.046(4) 0.057(3) -0.004(3) 0.004(3) 0.007(3)
  C34B 0.043(3) 0.068(4) 0.038(3) 0.004(3) 0.009(2) 0.004(3)
  C35B 0.047(4) 0.045(4) 0.040(3) 0.004(3) 0.013(3) 0.005(3)
  C36B 0.033(3) 0.051(4) 0.051(3) 0.006(3) 0.018(3) 0.012(3)
  C37B 0.032(3) 0.045(4) 0.041(3) 0.005(3) 0.008(2) 0.010(3)
  C38B 0.043(4) 0.051(4) 0.054(3) -0.004(3) 0.013(3) 0.004(3)
  C39B 0.044(4) 0.041(4) 0.057(3) -0.001(3) 0.006(3) 0.010(3)
  C40B 0.040(3) 0.052(4) 0.043(3) -0.002(3) 0.007(2) 0.009(3)
  C41B 0.033(3) 0.060(4) 0.042(3) -0.002(3) 0.010(2) 0.006(2)
  C42B 0.030(3) 0.049(4) 0.048(3) 0.000(3) 0.009(2) 0.004(3)
  C43B 0.029(3) 0.042(3) 0.045(3) -0.001(3) 0.005(2) 0.000(3)
  C44B 0.028(3) 0.055(4) 0.042(3) 0.001(3) 0.006(2) 0.001(3)
  C45B 0.040(3) 0.061(4) 0.045(3) -0.002(3) 0.010(2) 0.000(3)
  C46B 0.044(3) 0.052(4) 0.057(3) 0.000(3) 0.009(3) -0.003(3)
  C47B 0.035(3) 0.052(4) 0.054(3) 0.003(3) 0.007(2) 0.012(3)
  C48B 0.027(3) 0.059(4) 0.045(3) -0.002(3) 0.011(2) 0.005(2)
  O1 0.091(3) 0.091(3) 0.085(3) -0.005(3) 0.034(2) -0.001(2)
  N1 0.054(3) 0.061(3) 0.063(3) -0.009(3) 0.015(3) -0.001(2)
  C1 0.063(5) 0.088(5) 0.071(4) 0.000(4) 0.016(4) -0.003(4)
  C2 0.040(4) 0.085(5) 0.093(4) -0.011(3) 0.002(3) -0.017(3)
  C3 0.075(5) 0.088(5) 0.086(4) -0.015(4) 0.041(3) -0.006(3)
  O2 0.075(3) 0.064(3) 0.125(3) 0.032(2) 0.045(3) 0.023(2)
  N2 0.033(3) 0.028(2) 0.037(2) -0.001(2) 0.011(2) 0.002(2)
  C4 0.057(4) 0.049(4) 0.060(3) -0.002(3) 0.009(3) 0.015(3)
  C5 0.062(4) 0.033(3) 0.048(3) 0.008(3) 0.033(3) 0.006(2)
  C6 0.068(4) 0.040(4) 0.056(3) -0.007(3) 0.013(3) 0.003(3)
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 C21A . 1.410(4) ?
  O1A C1A . 1.437(4) ?
  O2A C2A . 1.426(4) ?
  O2A C3A . 1.431(4) ?
  O3A C5A . 1.350(5) ?
  O3A C4A . 1.431(4) ?
  O4A C16A . 1.377(4) ?
  O4A C17A . 1.435(4) ?
  O5A C18A . 1.430(4) ?
  O5A C19A . 1.449(5) ?
  O6A C36A . 1.391(4) ?
  O6A C20A . 1.422(4) ?
  O7A C29A . 1.355(4) ?
  O8A C43A . 1.352(4) ?
  N1A N2A . 1.262(4) ?
  N1A C10A . 1.433(5) ?
  N2A C11A . 1.415(5) ?
  C1A C2A . 1.504(5) ?
  C3A C4A . 1.516(5) ?
  C5A C6A . 1.387(6) ?
  C5A C10A . 1.406(5) ?
  C6A C7A . 1.387(6) ?
  C7A C8A . 1.391(6) ?
  C8A C9A . 1.396(6) ?
  C9A C10A . 1.381(6) ?
  C11A C12A . 1.402(5) ?
  C11A C16A . 1.405(5) ?
  C12A C13A . 1.376(5) ?
  C13A C14A . 1.377(5) ?
  C14A C15A . 1.378(5) ?
  C15A C16A . 1.382(5) ?
  C17A C18A . 1.502(5) ?
  C19A C20A . 1.513(5) ?
  C21A C22A . 1.395(5) ?
  C21A C26A . 1.395(5) ?
  C22A C23A . 1.410(5) ?
  C22A C48A . 1.514(5) ?
  C23A C24A . 1.371(5) ?
  C24A C25A . 1.382(5) ?
  C25A C26A . 1.395(5) ?
  C26A C27A . 1.514(5) ?
  C27A C28A . 1.522(4) ?
  C28A C33A . 1.389(5) ?
  C28A C29A . 1.402(5) ?
  C29A C30A . 1.407(5) ?
  C30A C31A . 1.382(5) ?
  C30A C34A . 1.527(5) ?
  C31A C32A . 1.382(5) ?
  C32A C33A . 1.393(5) ?
  C34A C35A . 1.514(5) ?
  C35A C36A . 1.400(5) ?
  C35A C40A . 1.410(5) ?
  C36A C37A . 1.380(5) ?
  C37A C38A . 1.391(5) ?
  C37A C41A . 1.525(5) ?
  C38A C39A . 1.371(5) ?
  C39A C40A . 1.377(5) ?
  C41A C42A . 1.529(5) ?
  C42A C47A . 1.382(5) ?
  C42A C43A . 1.400(5) ?
  C43A C44A . 1.406(5) ?
  C44A C45A . 1.384(5) ?
  C44A C48A . 1.519(5) ?
  C45A C46A . 1.376(5) ?
  C46A C47A . 1.385(5) ?
  O1B C21B . 1.408(5) ?
  O1B C1B . 1.446(4) ?
  O2B C3B . 1.400(5) ?
  O2B C2B . 1.414(5) ?
  O3B C5B . 1.373(5) ?
  O3B C4B . 1.430(5) ?
  O4B C16B . 1.380(4) ?
  O4B C17B . 1.454(4) ?
  O5B C18B . 1.428(4) ?
  O5B C19B . 1.435(4) ?
  O6B C36B . 1.412(5) ?
  O6B C20B . 1.448(4) ?
  O7B C29B . 1.368(5) ?
  O8B C43B . 1.373(5) ?
  N1B N2B . 1.267(4) ?
  N1B C10B . 1.425(5) ?
  N2B C11B . 1.436(5) ?
  C1B C2B . 1.496(5) ?
  C3B C4B . 1.511(6) ?
  C5B C6B . 1.391(6) ?
  C5B C10B . 1.402(6) ?
  C6B C7B . 1.385(6) ?
  C7B C8B . 1.389(6) ?
  C8B C9B . 1.387(6) ?
  C9B C10B . 1.375(6) ?
  C11B C12B . 1.379(5) ?
  C11B C16B . 1.396(5) ?
  C12B C13B . 1.380(5) ?
  C13B C14B . 1.382(6) ?
  C14B C15B . 1.405(5) ?
  C15B C16B . 1.379(6) ?
  C17B C18B . 1.497(5) ?
  C19B C20B . 1.507(5) ?
  C21B C22B . 1.386(6) ?
  C21B C26B . 1.387(6) ?
  C22B C23B . 1.401(6) ?
  C22B C48B . 1.512(6) ?
  C23B C24B . 1.381(6) ?
  C24B C25B . 1.384(6) ?
  C25B C26B . 1.407(6) ?
  C26B C27B . 1.505(6) ?
  C27B C28B . 1.514(5) ?
  C28B C33B . 1.388(6) ?
  C28B C29B . 1.404(6) ?
  C29B C30B . 1.388(5) ?
  C30B C31B . 1.385(6) ?
  C30B C34B . 1.523(6) ?
  C31B C32B . 1.389(6) ?
  C32B C33B . 1.389(5) ?
  C34B C35B . 1.520(6) ?
  C35B C40B . 1.383(6) ?
  C35B C36B . 1.404(6) ?
  C36B C37B . 1.385(6) ?
  C37B C38B . 1.382(6) ?
  C37B C41B . 1.497(5) ?
  C38B C39B . 1.394(6) ?
  C39B C40B . 1.355(6) ?
  C41B C42B . 1.509(5) ?
  C42B C43B . 1.375(5) ?
  C42B C47B . 1.385(6) ?
  C43B C44B . 1.413(5) ?
  C44B C45B . 1.375(6) ?
  C44B C48B . 1.504(5) ?
  C45B C46B . 1.380(6) ?
  C46B C47B . 1.402(5) ?
  O1 C1 . 1.241(5) ?
  N1 C1 . 1.336(6) ?
  N1 C3 . 1.431(5) ?
  N1 C2 . 1.461(6) ?
  O2 C4 . 1.239(5) ?
  N2 C4 . 1.320(6) ?
  N2 C6 . 1.425(5) ?
  N2 C5 . 1.443(5) ?
_cod_database_code 2008260