#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202420.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_2202420
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m491
_journal_page_last  m493
_publ_section_title
;
Aqua(5,17-dihydroxy-11,23-dimethylbicyclo[18.3.1.1^9,13^]hexacosa-
1(25),2,7,9,11,13(26),21,23-octaene-25,26-diolato)dinitrato-\k^2^O,O';\kO-
gadolinium nitrate--methanol--water (1/0.5/1.75)
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Hu, Xue-Lei'
  'Li, Yi-Zhi'
  'Luo, Qin-Hui'
  'Mei, Guang-Quan'
  'Wang, Zhi-Lin'
_chemical_formula_moiety
  'C24 H30 Gd N6 O11 1+, N O3 1-, 0.5C H4 O, 1.75H2 O'
_chemical_formula_sum            'C24.5 H35.5 Gd N7 O16.25'
_[local]_cod_chemical_formula_sum_orig 'C24.50 H35.50 Gd N7 O16.25'
_chemical_formula_iupac
  '[Gd (H2 O1) (N1 O3)2 (C24 H28 N4 O4)] (N1 O3), 0.5C1 H4 O1, 1.75H2 O1'
_chemical_formula_weight  845.35
_symmetry_cell_setting  'Monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  24.281(3)
_cell_length_b  17.339(2)
_cell_length_c  17.715(2)
_cell_angle_alpha  90.00
_cell_angle_beta  103.630(10)
_cell_angle_gamma  90.00
_cell_volume  7248.1(15)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.549
_diffrn_ambient_temperature  293(2)
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
  Gd1 0.327292(9) 0.535467(13) 0.087375(13) 0.04056(10) Uani d . 1 . . Gd
  C1 0.1909(2) 0.5932(3) 0.0150(3) 0.0421(11) Uani d . 1 . . C
  C2 0.1334(2) 0.5807(3) 0.0195(3) 0.0466(12) Uani d . 1 . . C
  C3 0.0894(2) 0.6146(3) -0.0352(3) 0.0519(12) Uani d . 1 . . C
  H3 0.0526 0.6061 -0.0304 0.062 Uiso calc R 1 . . H
  C4 0.0966(2) 0.6589(3) -0.0945(3) 0.0495(12) Uani d . 1 . . C
  C5 0.1522(2) 0.6713(3) -0.0996(3) 0.0473(11) Uani d . 1 . . C
  H5 0.1585 0.7017 -0.1399 0.057 Uiso calc R 1 . . H
  C6 0.1988(2) 0.6403(3) -0.0472(3) 0.0422(11) Uani d . 1 . . C
  C7 0.2545(2) 0.6624(3) -0.0572(3) 0.0432(11) Uani d . 1 . . C
  H7 0.2552 0.6978 -0.0963 0.052 Uiso calc R 1 . . H
  C8 0.3530(2) 0.6729(3) -0.0396(3) 0.0480(12) Uani d . 1 . . C
  H8A 0.3578 0.7258 -0.0212 0.058 Uiso calc R 1 . . H
  H8B 0.3469 0.6736 -0.0957 0.058 Uiso calc R 1 . . H
  C9 0.4058(2) 0.6278(3) -0.0050(3) 0.0463(11) Uani d . 1 . . C
  H9 0.4390 0.6585 -0.0084 0.056 Uiso calc R 1 . . H
  C10 0.4089(2) 0.5497(3) -0.0437(3) 0.0507(13) Uani d . 1 . . C
  H10A 0.4084 0.5568 -0.0981 0.061 Uiso calc R 1 . . H
  H10B 0.4437 0.5234 -0.0188 0.061 Uiso calc R 1 . . H
  C11 0.3359(2) 0.4635(3) -0.0944(3) 0.0445(11) Uani d . 1 . . C
  H11 0.3514 0.4659 -0.1376 0.053 Uiso calc R 1 . . H
  C12 0.2875(2) 0.4149(3) -0.1004(3) 0.0425(11) Uani d . 1 . . C
  C13 0.2620(2) 0.3852(3) -0.1731(3) 0.0451(11) Uani d . 1 . . C
  H13 0.2757 0.4008 -0.2154 0.054 Uiso calc R 1 . . H
  C14 0.2162(2) 0.3325(3) -0.1862(3) 0.0500(12) Uani d . 1 . . C
  C15 0.1968(2) 0.3104(3) -0.1239(3) 0.0490(12) Uani d . 1 . . C
  H15 0.1679 0.2740 -0.1307 0.059 Uiso calc R 1 . . H
  C16 0.2187(2) 0.3408(3) -0.0491(3) 0.0448(11) Uani d . 1 . . C
  C17 0.2643(2) 0.3944(3) -0.0358(3) 0.0411(10) Uani d . 1 . . C
  C18 0.1935(2) 0.3172(3) 0.0124(3) 0.0488(12) Uani d . 1 . . C
  H18 0.1645 0.2808 0.0007 0.059 Uiso calc R 1 . . H
  C19 0.1796(2) 0.3147(3) 0.1428(3) 0.0523(13) Uani d . 1 . . C
  H19A 0.2064 0.3156 0.1930 0.063 Uiso calc R 1 . . H
  H19B 0.1682 0.2615 0.1314 0.063 Uiso calc R 1 . . H
  C20 0.1279(2) 0.3614(3) 0.1480(3) 0.0541(13) Uani d . 1 . . C
  H20 0.1085 0.3325 0.1816 0.065 Uiso calc R 1 . . H
  C21 0.1401(2) 0.4412(3) 0.1836(3) 0.0536(13) Uani d . 1 . . C
  H21A 0.1063 0.4607 0.1975 0.064 Uiso calc R 1 . . H
  H21B 0.1698 0.4374 0.2309 0.064 Uiso calc R 1 . . H
  C22 0.1213(2) 0.5315(3) 0.0784(3) 0.0503(13) Uani d . 1 . . C
  H22 0.0834 0.5249 0.0788 0.060 Uiso calc R 1 . . H
  C23 0.0477(2) 0.6953(3) -0.1535(3) 0.0608(15) Uani d . 1 . . C
  H23A 0.0271 0.6559 -0.1866 0.091 Uiso calc R 1 . . H
  H23B 0.0623 0.7321 -0.1843 0.091 Uiso calc R 1 . . H
  H23C 0.0228 0.7210 -0.1267 0.091 Uiso calc R 1 . . H
  C24 0.1913(2) 0.3031(3) -0.2674(3) 0.0605(14) Uani d . 1 . . C
  H24A 0.1865 0.2483 -0.2659 0.091 Uiso calc R 1 . . H
  H24B 0.2164 0.3153 -0.3002 0.091 Uiso calc R 1 . . H
  H24C 0.1552 0.3272 -0.2875 0.091 Uiso calc R 1 . . H
  N1 0.30270(16) 0.6384(2) -0.0179(2) 0.0422(9) Uani d . 1 . . N
  N2 0.36000(16) 0.5038(2) -0.0361(2) 0.0422(9) Uani d . 1 . . N
  N3 0.20788(18) 0.3427(2) 0.0836(2) 0.0478(10) Uani d . 1 . . N
  N4 0.15769(18) 0.4960(2) 0.1304(3) 0.0480(10) Uani d . 1 . . N
  N5 0.36152(18) 0.6432(2) 0.2197(2) 0.0481(10) Uani d . 1 . . N
  N6 0.3043(2) 0.4243(2) 0.2431(3) 0.0533(11) Uani d . 1 . . N
  N7 0.55886(19) 0.6875(3) 0.9824(3) 0.0621(12) Uani d . 1 . . N
  O1 0.28529(14) 0.42178(19) 0.03323(19) 0.0495(8) Uani d . 1 . . O
  H1A 0.2578 0.4165 0.0550 0.059 Uiso d R 1 . . H
  O2 0.40624(13) 0.61567(18) 0.07540(18) 0.0457(8) Uani d . 1 . . O
  H2B 0.4415 0.5909 0.1013 0.055 Uiso d R 1 . . H
  O3 0.23233(14) 0.5631(2) 0.0647(2) 0.0495(8) Uani d . 1 . . O
  H3B 0.2188 0.5187 0.0700 0.059 Uiso d R 1 . . H
  O4 0.08898(16) 0.3703(2) 0.0765(2) 0.0588(9) Uani d . 1 . . O
  H4 0.0751 0.3283 0.0615 0.088 Uiso calc R 1 . . H
  O5 0.31832(15) 0.65457(18) 0.1651(2) 0.0515(8) Uani d . 1 . . O
  O6 0.38519(14) 0.5785(2) 0.21972(19) 0.0523(8) Uani d . 1 . . O
  O7 0.37861(16) 0.6914(2) 0.2699(2) 0.0631(10) Uani d . 1 . . O
  O8 0.28519(16) 0.46850(19) 0.1861(2) 0.0534(9) Uani d . 1 . . O
  O9 0.27416(17) 0.4058(2) 0.2864(2) 0.0657(10) Uani d . 1 . . O
  O10 0.35300(19) 0.4002(2) 0.2552(2) 0.0740(12) Uani d . 1 . . O
  O11 0.40437(16) 0.4476(2) 0.1337(2) 0.0582(9) Uani d . 1 . . O
  H11A 0.4016 0.4055 0.0979 0.070 Uiso d R 1 . . H
  H11B 0.4022 0.4283 0.1837 0.070 Uiso d R 1 . . H
  O12 0.55077(19) 0.7215(2) 1.0387(3) 0.0779(12) Uani d . 1 . . O
  O13 0.58443(18) 0.7178(3) 0.9383(3) 0.0822(13) Uani d . 1 . . O
  O14 0.53881(17) 0.6243(2) 0.9670(3) 0.0732(12) Uani d . 1 . . O
  O1W 0.51608(16) 0.5975(2) 0.1362(2) 0.0747(12) Uani d . 1 . . O
  H1WB 0.5310 0.6068 0.0984 0.090 Uiso d R 1 . . H
  H1WC 0.5242 0.6336 0.1694 0.090 Uiso d R 1 . . H
  O3W 0.5361(7) 0.2322(9) 0.1821(10) 0.073(5) Uani d P 0.25 . . O
  H3WA 0.5264 0.1899 0.1583 0.088 Uiso d PR 0.25 . . H
  H3WB 0.5713 0.2424 0.1911 0.088 Uiso d PR 0.25 . . H
  O15 0.0737(5) 0.4257(6) 0.8670(6) 0.103(3) Uani d P 0.50 . . O
  H15A 0.0756 0.4152 0.9127 0.123 Uiso calc PR 0.50 . . H
  C25 0.0274(7) 0.4707(9) 0.8394(10) 0.107(6) Uani d P 0.50 . . C
  H25A -0.0062 0.4431 0.8429 0.129 Uiso calc PR 0.50 . . H
  H25B 0.0254 0.4837 0.7861 0.129 Uiso calc PR 0.50 . . H
  H25C 0.0303 0.5171 0.8696 0.129 Uiso calc PR 0.50 . . H
  O2W 0.5000 0.4771(5) 0.2500 0.148(4) Uani d S 1 . . O
  H2WA 0.5244 0.4964 0.2280 0.178 Uiso d PR 0.50 . . H
  H2WC 0.5057 0.4943 0.2961 0.178 Uiso d PR 0.50 . . 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
  Gd1 0.04522(16) 0.04282(16) 0.03391(15) -0.00028(10) 0.00984(10)
  -0.00061(10)
  C1 0.046(3) 0.038(2) 0.044(3) -0.002(2) 0.014(2) 0.000(2)
  C2 0.049(3) 0.043(3) 0.049(3) -0.003(2) 0.014(2) 0.001(2)
  C3 0.045(3) 0.053(3) 0.056(3) -0.004(2) 0.010(2) -0.005(3)
  C4 0.046(3) 0.052(3) 0.048(3) -0.002(2) 0.006(2) 0.001(2)
  C5 0.053(3) 0.046(3) 0.041(3) -0.001(2) 0.007(2) 0.003(2)
  C6 0.046(3) 0.037(2) 0.042(3) -0.001(2) 0.006(2) 0.001(2)
  C7 0.046(3) 0.044(3) 0.040(3) -0.001(2) 0.010(2) 0.004(2)
  C8 0.051(3) 0.052(3) 0.043(3) -0.007(2) 0.016(2) -0.001(2)
  C9 0.046(3) 0.047(3) 0.048(3) -0.006(2) 0.013(2) -0.005(2)
  C10 0.048(3) 0.056(3) 0.052(3) -0.003(2) 0.018(2) 0.002(2)
  C11 0.047(3) 0.048(3) 0.041(3) 0.002(2) 0.015(2) 0.000(2)
  C12 0.051(3) 0.042(3) 0.036(3) 0.003(2) 0.013(2) -0.003(2)
  C13 0.051(3) 0.046(3) 0.040(3) -0.002(2) 0.014(2) -0.006(2)
  C14 0.060(3) 0.049(3) 0.042(3) 0.000(2) 0.015(2) -0.007(2)
  C15 0.050(3) 0.047(3) 0.051(3) -0.006(2) 0.013(2) -0.006(2)
  C16 0.047(3) 0.046(3) 0.043(3) 0.001(2) 0.014(2) 0.002(2)
  C17 0.047(3) 0.040(2) 0.035(3) 0.002(2) 0.008(2) -0.002(2)
  C18 0.049(3) 0.046(3) 0.052(3) -0.004(2) 0.012(2) 0.002(2)
  C19 0.060(3) 0.049(3) 0.052(3) -0.001(2) 0.022(3) 0.007(2)
  C20 0.062(3) 0.051(3) 0.057(3) -0.002(2) 0.028(3) 0.008(2)
  C21 0.061(3) 0.056(3) 0.050(3) -0.001(3) 0.026(3) 0.003(2)
  C22 0.051(3) 0.048(3) 0.056(3) -0.002(2) 0.021(3) -0.004(2)
  C23 0.047(3) 0.068(4) 0.063(4) 0.003(3) 0.004(3) 0.007(3)
  C24 0.061(3) 0.070(4) 0.047(3) -0.013(3) 0.006(3) -0.015(3)
  N1 0.047(2) 0.046(2) 0.034(2) -0.0043(18) 0.0107(18) -0.0014(17)
  N2 0.044(2) 0.043(2) 0.040(2) -0.0039(18) 0.0125(18) -0.0015(19)
  N3 0.058(3) 0.045(2) 0.043(2) 0.0008(19) 0.017(2) 0.0021(18)
  N4 0.057(3) 0.043(2) 0.046(2) 0.002(2) 0.016(2) 0.0058(19)
  N5 0.054(3) 0.050(3) 0.044(3) 0.000(2) 0.019(2) -0.005(2)
  N6 0.067(3) 0.048(3) 0.043(3) -0.001(2) 0.010(2) 0.002(2)
  N7 0.051(3) 0.064(3) 0.074(4) -0.011(2) 0.019(3) -0.009(3)
  O1 0.056(2) 0.056(2) 0.041(2) -0.0088(16) 0.0202(16) -0.0048(16)
  O2 0.0486(19) 0.053(2) 0.0345(18) -0.0040(15) 0.0079(14) 0.0011(14)
  O3 0.0467(19) 0.0537(19) 0.049(2) -0.0017(16) 0.0118(16) 0.0116(17)
  O4 0.060(2) 0.055(2) 0.062(3) -0.0062(17) 0.0145(19) 0.0008(18)
  O5 0.053(2) 0.050(2) 0.053(2) 0.0062(16) 0.0157(18) 0.0032(16)
  O6 0.061(2) 0.050(2) 0.043(2) 0.0015(17) 0.0076(17) -0.0027(16)
  O7 0.074(3) 0.059(2) 0.056(2) -0.0049(19) 0.016(2) -0.0186(19)
  O8 0.063(2) 0.056(2) 0.042(2) 0.0001(16) 0.0136(18) 0.0078(16)
  O9 0.074(3) 0.075(3) 0.050(2) -0.006(2) 0.018(2) 0.0144(19)
  O10 0.074(3) 0.080(3) 0.067(3) 0.008(2) 0.015(2) 0.022(2)
  O11 0.067(2) 0.055(2) 0.053(2) 0.0114(17) 0.0137(19) -0.0015(17)
  O12 0.098(3) 0.071(3) 0.071(3) -0.019(2) 0.031(3) -0.014(2)
  O13 0.075(3) 0.090(3) 0.086(3) -0.028(2) 0.029(3) -0.016(3)
  O14 0.068(3) 0.059(3) 0.098(3) -0.007(2) 0.031(2) -0.013(2)
  O1W 0.061(2) 0.087(3) 0.070(3) -0.003(2) 0.003(2) 0.010(2)
  O3W 0.068(10) 0.059(10) 0.098(14) -0.007(8) 0.031(9) -0.013(9)
  O15 0.119(9) 0.085(7) 0.094(8) 0.026(6) 0.002(7) -0.009(6)
  C25 0.094(12) 0.128(15) 0.103(13) -0.035(10) 0.032(10) -0.073(11)
  O2W 0.127(8) 0.113(7) 0.180(11) 0.000 -0.012(7) 0.000
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
  Gd1 O3 . 2.296(3) ?
  Gd1 O1 . 2.321(3) ?
  Gd1 O11 . 2.403(3) ?
  Gd1 O2 . 2.418(3) ?
  Gd1 O8 . 2.510(3) ?
  Gd1 O5 . 2.520(3) ?
  Gd1 O6 . 2.545(3) ?
  Gd1 N1 . 2.548(4) ?
  Gd1 N2 . 2.556(4) ?
  Gd1 N5 . 2.959(4) ?
  Gd1 H3B . 2.5943 ?
  C1 O3 . 1.282(6) ?
  C1 C6 . 1.420(6) ?
  C1 C2 . 1.433(7) ?
  C2 C3 . 1.391(7) ?
  C2 C22 . 1.431(7) ?
  C3 C4 . 1.346(7) ?
  C3 H3 . 0.930 ?
  C4 C5 . 1.390(7) ?
  C4 C23 . 1.521(7) ?
  C5 C6 . 1.391(7) ?
  C5 H5 . 0.930 ?
  C6 C7 . 1.457(7) ?
  C7 N1 . 1.281(6) ?
  C7 H7 . 0.930 ?
  C8 N1 . 1.491(6) ?
  C8 C9 . 1.503(7) ?
  C8 H8A . 0.970 ?
  C8 H8B . 0.970 ?
  C9 O2 . 1.438(6) ?
  C9 C10 . 1.527(7) ?
  C9 H9 . 0.980 ?
  C10 N2 . 1.461(6) ?
  C10 H10A . 0.970 ?
  C10 H10B . 0.970 ?
  C11 N2 . 1.269(6) ?
  C11 C12 . 1.431(7) ?
  C11 H11 . 0.9300 ?
  C12 C13 . 1.390(6) ?
  C12 C17 . 1.435(6) ?
  C13 C14 . 1.414(7) ?
  C13 H13 . 0.930 ?
  C14 C15 . 1.355(7) ?
  C14 C24 . 1.510(7) ?
  C15 C16 . 1.409(7) ?
  C15 H15 . 0.930 ?
  C16 C17 . 1.420(7) ?
  C16 C18 . 1.430(7) ?
  C17 O1 . 1.299(5) ?
  C18 N3 . 1.304(6) ?
  C18 H18 . 0.930 ?
  C19 N3 . 1.467(6) ?
  C19 C20 . 1.514(7) ?
  C19 H19A . 0.970 ?
  C19 H19B . 0.970 ?
  C20 O4 . 1.398(6) ?
  C20 C21 . 1.521(7) ?
  C20 H20 . 0.980 ?
  C21 N4 . 1.471(6) ?
  C21 H21A . 0.970 ?
  C21 H21B . 0.970 ?
  C22 N4 . 1.275(7) ?
  C22 H22 . 0.9300 ?
  C23 H23A . 0.960 ?
  C23 H23B . 0.960 ?
  C23 H23C . 0.960 ?
  C24 H24A . 0.960 ?
  C24 H24B . 0.960 ?
  C24 H24C . 0.960 ?
  N5 O7 . 1.219(5) ?
  N5 O6 . 1.260(5) ?
  N5 O5 . 1.264(5) ?
  N6 O9 . 1.221(5) ?
  N6 O10 . 1.226(6) ?
  N6 O8 . 1.265(5) ?
  N7 O14 . 1.203(6) ?
  N7 O12 . 1.214(6) ?
  N7 O13 . 1.226(6) ?
  O1 H1A . 0.850 ?
  O2 H2B . 0.970 ?
  O3 H3B . 0.850 ?
  O4 H4 . 0.820 ?
  O11 H11A . 0.960 ?
  O11 H11B . 0.960 ?
  O1W H1WB . 0.850 ?
  O1W H1WC . 0.850 ?
  O3W H3WA . 0.850 ?
  O3W H3WB . 0.850 ?
  O15 C25 . 1.361(18) ?
  O15 H15A . 0.820 ?
  C25 H25A . 0.960 ?
  C25 H25B . 0.960 ?
  C25 H25C . 0.960 ?
  O2W H2WA . 0.850 ?
  O2W H2WC . 0.850 ?
_cod_database_code 2202420