#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008071.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_2008071
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  70
_journal_page_last  72
_publ_section_title
;
Indaconitine 0.5-acetonitrile solvate
;
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_[local]_cod_cif_authors_sg_H-M  'C 2'
loop_
_publ_author_name
  'Parvez, Masood'
  'Gul, Waseem'
  'Anwar, Saeed'
  'Miana, Ghulam A.'
  'Atta-ur-Rahman'
  'Choudhary, M. Iqbal'
_chemical_name_common  'indaconitine'
_chemical_formula_moiety  'C34 H47 N O10, 0.5C2 H3 N'
_chemical_formula_sum  'C35 H48.50 N1.50 O10'
_chemical_formula_structural  'C34 H47 N O10, 0.5(C2 H3 N)'
_chemical_formula_analytical  'C35 H48.50 N1.50 O10'
_chemical_formula_weight  650.25
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z'
_cell_length_a  32.802(3)
_cell_length_b  9.267(2)
_cell_length_c  11.756(2)
_cell_angle_alpha  90.00
_cell_angle_beta  108.930(10)
_cell_angle_gamma  90.00
_cell_volume  3380.3(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293.0(10)
_exptl_crystal_density_diffrn  1.278
_diffrn_ambient_temperature  293.0(10)
_refine_ls_R_factor_obs  0.067
_refine_ls_wR_factor_obs  0.179
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
  O1 0.58509(8) 0.2726(3) 0.4745(2) 0.0580(6) Uani d . 1 . . O
  O2 0.56420(17) 0.4350(6) 0.8321(3) 0.1223(15) Uani d . 1 . . O
  O3 0.53420(10) 0.7612(5) 0.7438(3) 0.1014(12) Uani d . 1 . . O
  O4 0.63256(9) 0.8630(3) 0.6780(2) 0.0646(6) Uani d . 1 . . O
  O5 0.65451(7) 0.8746(2) 0.3941(2) 0.0542(5) Uani d . 1 . . O
  O6 0.72463(8) 0.8745(3) 0.5076(3) 0.0740(7) Uani d . 1 . . O
  O7 0.59658(12) 0.4459(3) 0.0957(2) 0.0790(9) Uani d . 1 . . O
  O8 0.67784(11) 0.5314(4) 0.1715(3) 0.0803(8) Uani d . 1 . . O
  O9 0.61848(8) 0.7611(3) 0.1484(2) 0.0575(6) Uani d . 1 . . O
  O10 0.57659(10) 0.9536(4) 0.1402(3) 0.0815(9) Uani d . 1 . . O
  N1 0.65435(9) 0.4873(3) 0.6892(2) 0.0545(7) Uani d . 1 . . N
  C1 0.56807(10) 0.3931(4) 0.5212(3) 0.0528(8) Uani d . 1 . . C
  C2 0.56881(13) 0.3551(5) 0.6465(3) 0.0646(9) Uani d . 1 . . C
  C3 0.55954(15) 0.4830(5) 0.7129(4) 0.0715(11) Uani d . 1 . . C
  C4 0.58945(12) 0.6097(5) 0.7132(3) 0.0580(8) Uani d . 1 . . C
  C5 0.58210(10) 0.6619(4) 0.5824(3) 0.0504(7) Uani d . 1 . . C
  C6 0.61530(10) 0.7777(4) 0.5734(3) 0.0527(8) Uani d . 1 . . C
  C7 0.65072(10) 0.6919(4) 0.5426(3) 0.0481(7) Uani d . 1 . . C
  C8 0.64731(10) 0.7198(3) 0.4107(3) 0.0462(7) Uani d . 1 . . C
  C9 0.59954(10) 0.7032(3) 0.3334(3) 0.0460(7) Uani d . 1 . . C
  C10 0.57926(10) 0.5672(4) 0.3699(3) 0.0501(7) Uani d . 1 . . C
  C11 0.59171(10) 0.5339(4) 0.5090(3) 0.0452(7) Uani d . 1 . . C
  C12 0.58929(13) 0.4479(4) 0.2919(3) 0.0590(9) Uani d . 1 . . C
  C13 0.61023(13) 0.5188(4) 0.2089(3) 0.0587(8) Uani d . 1 . . C
  C14 0.59385(11) 0.6730(4) 0.2022(3) 0.0539(8) Uani d . 1 . . C
  C15 0.67851(11) 0.6296(4) 0.3646(3) 0.0567(8) Uani d . 1 . . C
  C16 0.65965(13) 0.5144(4) 0.2661(3) 0.0622(9) Uani d . 1 . . C
  C17 0.64109(10) 0.5344(4) 0.5632(3) 0.0476(7) Uani d . 1 . . C
  C18 0.57801(13) 0.7275(6) 0.7917(4) 0.0716(11) Uani d . 1 . . C
  C19 0.63692(12) 0.5703(5) 0.7699(3) 0.0608(9) Uani d . 1 . . C
  C20 0.55346(17) 0.1690(6) 0.4132(5) 0.0884(13) Uani d . 1 . . C
  C21 0.52164(19) 0.8680(8) 0.8097(7) 0.121(2) Uani d . 1 . . C
  C22 0.6490(3) 0.9988(10) 0.6608(8) 0.0795(18) Uani d P 0.533(8) A 1 C
  C22A 0.6175(4) 1.0003(11) 0.6690(9) 0.0795(18) Uani d P 0.467(8) A 2 C
  C23 0.69357(12) 0.9359(4) 0.4441(3) 0.0596(8) Uani d . 1 . . C
  C24 0.69162(17) 1.0903(5) 0.4082(5) 0.0863(14) Uani d . 1 . . C
  C25 0.71875(17) 0.4719(7) 0.1976(5) 0.0956(16) Uani d . 1 . . C
  C26 0.60678(12) 0.8990(4) 0.1220(3) 0.0574(8) Uani d . 1 . . C
  C27 0.63669(7) 0.9709(3) 0.0699(2) 0.0571(8) Uani d G 1 . . C
  C28 0.67013(8) 0.8963(2) 0.0479(3) 0.0684(10) Uani d G 1 . . C
  C29 0.69786(8) 0.9680(3) -0.0007(3) 0.0805(12) Uani d G 1 . . C
  C30 0.69216(10) 1.1143(3) -0.0271(3) 0.0920(15) Uani d G 1 . . C
  C31 0.65873(11) 1.1889(2) -0.0051(3) 0.0926(15) Uani d G 1 . . C
  C32 0.63099(9) 1.1172(3) 0.0435(3) 0.0800(12) Uani d G 1 . . C
  C33 0.70043(12) 0.4696(5) 0.7446(3) 0.0665(10) Uani d . 1 . . C
  C34 0.71863(13) 0.3474(5) 0.6938(4) 0.0862(14) Uani d . 1 . . C
  N2 0.50272(13) 0.4948(5) -0.0283(4) 0.154(5) Uiso d PR 0.50 . . N
  C35 0.50000(13) 0.3715(5) 0.0000(4) 0.169(5) Uiso d SR 1 . . C
  C36 0.49462(13) 0.2216(5) 0.0408(4) 0.085(3) Uiso d PR 0.50 . . C
  H2 0.5440 0.4652 0.8520 0.091(2) Uiso calc R 1 . . H
  H7 0.6148 0.4566 0.0622 0.091(2) Uiso calc R 1 . . H
  H1A 0.5387 0.4038 0.4731 0.091(2) Uiso calc R 1 . . H
  H2A 0.5480 0.2822 0.6419 0.091(2) Uiso calc R 1 . . H
  H2B 0.5963 0.3171 0.6903 0.091(2) Uiso calc R 1 . . H
  H3A 0.5306 0.5126 0.6749 0.091(2) Uiso calc R 1 . . H
  H5A 0.5534 0.6958 0.5466 0.091(2) Uiso calc R 1 . . H
  H6A 0.6016 0.8400 0.5079 0.091(2) Uiso calc R 1 . . H
  H7A 0.6784 0.7185 0.5949 0.091(2) Uiso calc R 1 . . H
  H9A 0.5838 0.7869 0.3403 0.091(2) Uiso calc R 1 . . H
  H10A 0.5489 0.5811 0.3409 0.091(2) Uiso calc R 1 . . H
  H12A 0.6082 0.3785 0.3413 0.091(2) Uiso calc R 1 . . H
  H12B 0.5635 0.4004 0.2463 0.091(2) Uiso calc R 1 . . H
  H14A 0.5642 0.6769 0.1556 0.091(2) Uiso calc R 1 . . H
  H15A 0.6949 0.6951 0.3348 0.091(2) Uiso calc R 1 . . H
  H15B 0.6981 0.5821 0.4319 0.091(2) Uiso calc R 1 . . H
  H16A 0.6675 0.4218 0.3010 0.091(2) Uiso calc R 1 . . H
  H17A 0.6532 0.4726 0.5181 0.091(2) Uiso calc R 1 . . H
  H18A 0.5843 0.6934 0.8718 0.091(2) Uiso calc R 1 . . H
  H18B 0.5948 0.8115 0.7934 0.091(2) Uiso calc R 1 . . H
  H19A 0.6532 0.6565 0.7930 0.091(2) Uiso calc R 1 . . H
  H19B 0.6403 0.5154 0.8406 0.091(2) Uiso calc R 1 . . H
  H20A 0.5669 0.0927 0.3848 0.091(2) Uiso calc R 1 . . H
  H20B 0.5325 0.2139 0.3471 0.091(2) Uiso calc R 1 . . H
  H20C 0.5398 0.1314 0.4668 0.091(2) Uiso calc R 1 . . H
  H21A 0.4917 0.8868 0.7740 0.091(2) Uiso calc R 1 . . H
  H21B 0.5375 0.9539 0.8096 0.091(2) Uiso calc R 1 . . H
  H21C 0.5272 0.8360 0.8900 0.091(2) Uiso calc R 1 . . H
  H22A 0.6547 1.0546 0.7321 0.091(2) Uiso calc PR 0.533(8) A 1 H
  H22B 0.6285 1.0474 0.5961 0.091(2) Uiso calc PR 0.533(8) A 1 H
  H22C 0.6749 0.9860 0.6425 0.091(2) Uiso calc PR 0.533(8) A 1 H
  H22D 0.6359 1.0568 0.7325 0.091(2) Uiso calc PR 0.467(8) A 2 H
  H22E 0.5892 1.0003 0.6743 0.091(2) Uiso calc PR 0.467(8) A 2 H
  H22F 0.6169 1.0400 0.5940 0.091(2) Uiso calc PR 0.467(8) A 2 H
  H24A 0.6633 1.1129 0.3575 0.091(2) Uiso calc R 1 . . H
  H24B 0.7115 1.1074 0.3662 0.091(2) Uiso calc R 1 . . H
  H24C 0.6988 1.1494 0.4780 0.091(2) Uiso calc R 1 . . H
  H25A 0.7290 0.4866 0.1316 0.091(2) Uiso calc R 1 . . H
  H25B 0.7175 0.3714 0.2120 0.091(2) Uiso calc R 1 . . H
  H25C 0.7378 0.5170 0.2672 0.091(2) Uiso calc R 1 . . H
  H28A 0.6740 0.7963 0.0660 0.091(2) Uiso calc R 1 . . H
  H29A 0.7207 0.9171 -0.0158 0.091(2) Uiso calc R 1 . . H
  H30A 0.7111 1.1634 -0.0603 0.091(2) Uiso calc R 1 . . H
  H31A 0.6548 1.2889 -0.0232 0.091(2) Uiso calc R 1 . . H
  H32A 0.6081 1.1681 0.0586 0.091(2) Uiso calc R 1 . . H
  H33A 0.7066 0.4543 0.8284 0.091(2) Uiso calc R 1 . . H
  H33B 0.7144 0.5564 0.7348 0.091(2) Uiso calc R 1 . . H
  H34A 0.7488 0.3414 0.7340 0.091(2) Uiso calc R 1 . . H
  H34B 0.7133 0.3631 0.6104 0.091(2) Uiso calc R 1 . . H
  H34C 0.7053 0.2598 0.7048 0.091(2) Uiso calc R 1 . . H
  H36A 0.4722 0.1745 -0.0197 0.091(2) Uiso d PR 0.50 . . H
  H36B 0.5208 0.1700 0.0549 0.091(2) Uiso d PR 0.50 . . H
  H36C 0.4876 0.2266 0.1129 0.091(2) 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
  O1 0.0658(13) 0.0536(13) 0.0544(13) -0.0025(11) 0.0195(11) 0.0008(11)
  O2 0.183(4) 0.138(4) 0.075(2) -0.002(3) 0.081(3) 0.011(2)
  O3 0.0767(19) 0.127(3) 0.093(2) 0.035(2) 0.0175(16) -0.033(2)
  O4 0.0784(15) 0.0615(15) 0.0473(12) -0.0010(13) 0.0114(11) -0.0137(11)
  O5 0.0528(12) 0.0482(12) 0.0561(12) -0.0073(10) 0.0099(10) -0.0012(10)
  O6 0.0496(13) 0.0763(18) 0.0867(18) -0.0065(13) 0.0091(13) -0.0040(15)
  O7 0.122(2) 0.0722(18) 0.0414(12) -0.0176(17) 0.0241(14) -0.0136(12)
  O8 0.101(2) 0.086(2) 0.0689(17) 0.0091(17) 0.0481(16) -0.0057(15)
  O9 0.0706(14) 0.0549(13) 0.0495(12) -0.0013(11) 0.0229(11) 0.0059(10)
  O10 0.0737(17) 0.0802(19) 0.097(2) 0.0143(15) 0.0370(16) 0.0217(17)
  N1 0.0511(14) 0.0670(18) 0.0406(13) 0.0129(13) 0.0082(11) 0.0049(12)
  C1 0.0488(16) 0.058(2) 0.0490(16) -0.0008(14) 0.0121(13) 0.0026(14)
  C2 0.069(2) 0.074(2) 0.0534(19) -0.0038(19) 0.0240(17) 0.0099(18)
  C3 0.080(2) 0.088(3) 0.057(2) -0.005(2) 0.0371(19) 0.001(2)
  C4 0.0569(19) 0.074(2) 0.0420(16) 0.0081(17) 0.0142(14) -0.0009(15)
  C5 0.0419(15) 0.0624(19) 0.0441(16) 0.0070(14) 0.0104(12) -0.0015(14)
  C6 0.0541(17) 0.0571(19) 0.0418(16) 0.0071(15) 0.0085(13) -0.0065(14)
  C7 0.0396(14) 0.0554(18) 0.0424(15) -0.0004(13) 0.0037(12) -0.0039(13)
  C8 0.0480(16) 0.0445(15) 0.0443(16) -0.0044(12) 0.0126(13) -0.0009(12)
  C9 0.0469(15) 0.0472(17) 0.0397(15) -0.0016(13) 0.0084(12) 0.0018(12)
  C10 0.0456(16) 0.0554(18) 0.0417(16) -0.0062(13) 0.0038(12) 0.0015(13)
  C11 0.0430(15) 0.0527(17) 0.0356(14) 0.0013(13) 0.0068(12) 0.0011(12)
  C12 0.081(2) 0.0520(19) 0.0419(16) -0.0134(17) 0.0168(16) -0.0059(14)
  C13 0.081(2) 0.0539(19) 0.0388(15) -0.0110(18) 0.0160(15) -0.0058(14)
  C14 0.0602(19) 0.0554(18) 0.0435(16) -0.0084(15) 0.0129(14) 0.0057(14)
  C15 0.0549(18) 0.062(2) 0.0535(18) 0.0024(15) 0.0180(15) -0.0013(15)
  C16 0.082(2) 0.056(2) 0.0529(18) 0.0027(18) 0.0276(17) 0.0017(16)
  C17 0.0436(15) 0.0546(17) 0.0410(15) 0.0027(13) 0.0089(12) -0.0019(13)
  C18 0.069(2) 0.097(3) 0.052(2) 0.013(2) 0.0237(17) -0.0097(19)
  C19 0.063(2) 0.079(2) 0.0369(15) 0.0120(18) 0.0104(14) 0.0019(15)
  C20 0.098(3) 0.068(3) 0.094(3) -0.018(2) 0.024(3) -0.012(2)
  C21 0.087(3) 0.135(5) 0.138(5) 0.021(4) 0.030(3) -0.056(5)
  C22 0.095(5) 0.064(3) 0.071(3) 0.003(4) 0.016(4) -0.014(3)
  C22A 0.095(5) 0.064(3) 0.071(3) 0.003(4) 0.016(4) -0.014(3)
  C23 0.056(2) 0.057(2) 0.062(2) -0.0110(16) 0.0155(17) -0.0061(16)
  C24 0.086(3) 0.058(3) 0.102(3) -0.025(2) 0.013(3) 0.003(2)
  C25 0.094(3) 0.103(4) 0.106(4) 0.004(3) 0.054(3) -0.024(3)
  C26 0.0613(19) 0.057(2) 0.0492(17) 0.0057(16) 0.0107(14) 0.0050(15)
  C27 0.062(2) 0.058(2) 0.0473(17) -0.0051(15) 0.0126(15) 0.0065(15)
  C28 0.065(2) 0.074(3) 0.064(2) 0.0000(19) 0.0176(17) 0.0073(19)
  C29 0.069(2) 0.093(3) 0.085(3) -0.006(2) 0.033(2) 0.009(2)
  C30 0.106(4) 0.094(3) 0.083(3) -0.030(3) 0.041(3) 0.008(3)
  C31 0.122(4) 0.066(3) 0.102(4) -0.016(3) 0.053(3) 0.010(2)
  C32 0.101(3) 0.058(2) 0.091(3) 0.003(2) 0.046(3) 0.009(2)
  C33 0.059(2) 0.077(3) 0.0528(18) 0.0139(18) 0.0041(16) 0.0068(18)
  C34 0.064(2) 0.104(4) 0.086(3) 0.024(2) 0.018(2) 0.001(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
  O1 C20 . 1.425(5) y
  O1 C1 . 1.435(4) y
  O2 C3 . 1.431(5) y
  O3 C18 . 1.398(5) y
  O3 C21 . 1.398(6) y
  O4 C22A . 1.357(10) n
  O4 C22 . 1.410(10) y
  O4 C6 . 1.416(4) y
  O5 C23 . 1.349(4) y
  O5 C8 . 1.478(4) y
  O6 C23 . 1.194(5) y
  O7 C13 . 1.429(4) y
  O8 C25 . 1.390(6) y
  O8 C16 . 1.431(4) y
  O9 C26 . 1.342(5) y
  O9 C14 . 1.432(4) y
  O10 C26 . 1.192(5) y
  N1 C33 . 1.448(5) y
  N1 C17 . 1.468(4) y
  N1 C19 . 1.473(4) y
  C1 C2 . 1.506(5) n
  C1 C11 . 1.548(5) n
  C2 C3 . 1.503(6) n
  C3 C4 . 1.529(6) n
  C4 C19 . 1.526(5) n
  C4 C18 . 1.552(5) n
  C4 C5 . 1.554(5) n
  C5 C6 . 1.557(5) n
  C5 C11 . 1.558(5) n
  C6 C7 . 1.545(4) n
  C7 C17 . 1.529(5) n
  C7 C8 . 1.540(4) n
  C8 C9 . 1.543(4) n
  C8 C15 . 1.549(5) n
  C9 C14 . 1.519(4) n
  C9 C10 . 1.549(4) n
  C10 C12 . 1.539(5) n
  C10 C11 . 1.583(4) n
  C11 C17 . 1.536(4) n
  C12 C13 . 1.513(5) n
  C13 C14 . 1.520(5) n
  C13 C16 . 1.541(6) n
  C15 C16 . 1.549(5) n
  C23 C24 . 1.488(6) n
  C26 C27 . 1.473(4) n
  C27 C28 . 1.3900 n
  C27 C32 . 1.3900 n
  C28 C29 . 1.3900 n
  C29 C30 . 1.3900 n
  C30 C31 . 1.3900 n
  C31 C32 . 1.3900 n
  C33 C34 . 1.493(6) n
  N2 N2 2_655 0.742(9) n
  N2 C35 . 1.201(3) n
  C35 C36 . 1.499(3) n
  C36 C36 2_655 1.126(9) n