#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012846.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_2012846
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o421
_journal_page_last  o422
_publ_section_title
;
16-(4-Cyanobenzylidene)-3\b-pyrrolidinoandrost-5-en-17\b-ol monohydrate
;
loop_
_publ_author_name
  'Hema, R.'
  'Parthasarathi, V.'
  'Thamotharan, S.'
  'Dubey, S.'
  'Jindal, D. P.'
_chemical_formula_moiety  'C31 H40 N2 O , H2 O'
_chemical_formula_sum  'C31 H42 N2 O2'
_chemical_formula_weight  474.67
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
_cell_length_a  7.2171(6)
_cell_length_b  18.541(3)
_cell_length_c  20.176(6)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  2699.8(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.168
_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
  C1 -0.4606(4) -0.18329(15) -0.65575(18) 0.0628(8) Uani d . 1 . . C
  H1A -0.5750 -0.1940 -0.6790 0.075 Uiso calc R 1 . . H
  H1B -0.4924 -0.1707 -0.6105 0.075 Uiso calc R 1 . . H
  C2 -0.3693(4) -0.11851(15) -0.68839(17) 0.0634(8) Uani d . 1 . . C
  H2A -0.4521 -0.0774 -0.6856 0.076 Uiso calc R 1 . . H
  H2B -0.3486 -0.1289 -0.7349 0.076 Uiso calc R 1 . . H
  C3 -0.1842(5) -0.09927(15) -0.65563(15) 0.0582(7) Uani d . 1 . . C
  H3 -0.2083 -0.0840 -0.6099 0.070 Uiso calc R 1 . . H
  C4 -0.0594(4) -0.16564(16) -0.65401(18) 0.0665(8) Uani d . 1 . . C
  H4A -0.0203 -0.1771 -0.6988 0.080 Uiso calc R 1 . . H
  H4B 0.0505 -0.1549 -0.6282 0.080 Uiso calc R 1 . . H
  C5 -0.1561(4) -0.23056(15) -0.62438(13) 0.0497(6) Uani d . 1 . . C
  C6 -0.0748(4) -0.26771(15) -0.57590(16) 0.0613(8) Uani d . 1 . . C
  H6 0.0389 -0.2513 -0.5604 0.074 Uiso calc R 1 . . H
  C7 -0.1540(4) -0.33385(14) -0.54483(14) 0.0544(7) Uani d . 1 . . C
  H7A -0.2089 -0.3213 -0.5025 0.065 Uiso calc R 1 . . H
  H7B -0.0552 -0.3682 -0.5366 0.065 Uiso calc R 1 . . H
  C8 -0.3006(4) -0.36886(13) -0.58871(13) 0.0458(6) Uani d . 1 . . C
  H8 -0.2395 -0.3905 -0.6273 0.055 Uiso calc R 1 . . H
  C9 -0.4363(4) -0.31064(14) -0.61280(13) 0.0482(6) Uani d . 1 . . C
  H9 -0.4809 -0.2863 -0.5728 0.058 Uiso calc R 1 . . H
  C10 -0.3398(4) -0.25153(14) -0.65485(13) 0.0477(6) Uani d . 1 . . C
  C11 -0.6106(4) -0.34276(17) -0.64664(17) 0.0643(8) Uani d . 1 . . C
  H11A -0.7000 -0.3045 -0.6539 0.077 Uiso calc R 1 . . H
  H11B -0.5759 -0.3620 -0.6896 0.077 Uiso calc R 1 . . H
  C12 -0.7016(4) -0.40240(17) -0.60600(18) 0.0655(8) Uani d . 1 . . C
  H12A -0.7496 -0.3823 -0.5651 0.079 Uiso calc R 1 . . H
  H12B -0.8048 -0.4224 -0.6307 0.079 Uiso calc R 1 . . H
  C13 -0.5640(4) -0.46195(15) -0.58998(13) 0.0527(6) Uani d . 1 . . C
  C14 -0.4037(4) -0.42741(14) -0.55113(12) 0.0471(6) Uani d . 1 . . C
  H14 -0.4604 -0.4036 -0.5128 0.057 Uiso calc R 1 . . H
  C15 -0.2960(4) -0.49195(14) -0.52334(14) 0.0522(7) Uani d . 1 . . C
  H15A -0.2033 -0.5086 -0.5546 0.063 Uiso calc R 1 . . H
  H15B -0.2357 -0.4797 -0.4819 0.063 Uiso calc R 1 . . H
  C16 -0.4454(4) -0.54836(15) -0.51294(13) 0.0523(7) Uani d . 1 . . C
  C17 -0.6276(4) -0.51696(17) -0.53783(15) 0.0592(7) Uani d . 1 . . C
  H17 -0.6832 -0.4899 -0.5011 0.071 Uiso calc R 1 . . H
  O17 -0.7552(4) -0.57058(14) -0.55695(14) 0.0925(9) Uani d . 1 . . O
  H17A -0.8097 -0.5576 -0.5906 0.139 Uiso calc R 1 . . H
  C18 -0.4999(5) -0.50178(17) -0.65225(14) 0.0676(9) Uani d . 1 . . C
  H18A -0.6052 -0.5225 -0.6742 0.101 Uiso calc R 1 . . H
  H18B -0.4149 -0.5393 -0.6401 0.101 Uiso calc R 1 . . H
  H18C -0.4394 -0.4685 -0.6816 0.101 Uiso calc R 1 . . H
  C19 -0.3067(5) -0.27759(17) -0.72614(14) 0.0668(9) Uani d . 1 . . C
  H19A -0.4228 -0.2909 -0.7459 0.100 Uiso calc R 1 . . H
  H19B -0.2255 -0.3186 -0.7256 0.100 Uiso calc R 1 . . H
  H19C -0.2510 -0.2395 -0.7515 0.100 Uiso calc R 1 . . H
  C20 -0.4363(5) -0.61512(16) -0.48837(13) 0.0569(7) Uani d . 1 . . C
  H20 -0.5471 -0.6407 -0.4894 0.068 Uiso calc R 1 . . H
  C21 -0.2794(4) -0.65442(14) -0.46009(13) 0.0528(7) Uani d . 1 . . C
  C22 -0.3158(5) -0.72049(15) -0.42936(14) 0.0598(8) Uani d . 1 . . C
  H22 -0.4360 -0.7386 -0.4296 0.072 Uiso calc R 1 . . H
  C23 -0.1783(5) -0.75925(16) -0.39890(16) 0.0634(8) Uani d . 1 . . C
  H23 -0.2067 -0.8024 -0.3778 0.076 Uiso calc R 1 . . H
  C24 0.0020(5) -0.73452(16) -0.39943(15) 0.0611(8) Uani d . 1 . . C
  C241 0.1473(6) -0.77506(19) -0.36784(18) 0.0750(10) Uani d . 1 . . C
  N241 0.2620(5) -0.80736(19) -0.3434(2) 0.1058(12) Uani d . 1 . . N
  C25 0.0428(5) -0.66972(17) -0.43081(16) 0.0676(9) Uani d . 1 . . C
  H25 0.1639 -0.6525 -0.4313 0.081 Uiso calc R 1 . . H
  C26 -0.0958(4) -0.63103(16) -0.46109(17) 0.0654(8) Uani d . 1 . . C
  H26 -0.0665 -0.5882 -0.4828 0.078 Uiso calc R 1 . . H
  N31 -0.0956(4) -0.03955(12) -0.69112(11) 0.0545(6) Uani d . 1 . . N
  C32 0.0939(5) -0.02205(17) -0.66792(18) 0.0701(9) Uani d . 1 . . C
  H32A 0.1827 -0.0574 -0.6837 0.084 Uiso calc R 1 . . H
  H32B 0.0991 -0.0203 -0.6199 0.084 Uiso calc R 1 . . H
  C33 0.1315(6) 0.05102(18) -0.69748(19) 0.0772(10) Uani d . 1 . . C
  H33A 0.2127 0.0789 -0.6690 0.093 Uiso calc R 1 . . H
  H33B 0.1888 0.0464 -0.7408 0.093 Uiso calc R 1 . . H
  C34 -0.0552(6) 0.08622(18) -0.7030(2) 0.0827(11) Uani d . 1 . . C
  H34A -0.0768 0.1027 -0.7480 0.099 Uiso calc R 1 . . H
  H34B -0.0634 0.1273 -0.6733 0.099 Uiso calc R 1 . . H
  C35 -0.1954(5) 0.02902(15) -0.68384(18) 0.0682(9) Uani d . 1 . . C
  H35A -0.2365 0.0357 -0.6385 0.082 Uiso calc R 1 . . H
  H35B -0.3022 0.0306 -0.7129 0.082 Uiso calc R 1 . . H
  O1W 0.0352(4) -0.57104(17) -0.67018(12) 0.1064(10) Uani d . 1 . . O
  H1W -0.0346 -0.6051 -0.6671 0.085 Uiso d . 1 . . H
  H2W 0.0372 -0.5610 -0.7175 0.050 Uiso d . 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
  C1 0.0479(16) 0.0547(16) 0.086(2) 0.0035(14) -0.0014(16) 0.0110(16)
  C2 0.0559(17) 0.0501(15) 0.084(2) 0.0012(14) -0.0042(17) 0.0120(15)
  C3 0.0675(18) 0.0512(15) 0.0559(15) -0.0091(15) -0.0007(15) 0.0048(13)
  C4 0.0570(18) 0.0569(17) 0.086(2) -0.0087(16) -0.0111(18) 0.0163(16)
  C5 0.0468(14) 0.0495(14) 0.0528(14) 0.0007(13) 0.0010(13) 0.0011(12)
  C6 0.0504(15) 0.0558(15) 0.0778(19) -0.0105(15) -0.0162(15) 0.0103(15)
  C7 0.0502(15) 0.0527(14) 0.0602(16) -0.0014(13) -0.0078(14) 0.0064(13)
  C8 0.0441(13) 0.0466(13) 0.0467(13) 0.0023(12) 0.0006(12) 0.0017(11)
  C9 0.0429(13) 0.0518(14) 0.0498(14) 0.0019(12) -0.0016(12) 0.0006(12)
  C10 0.0474(14) 0.0464(13) 0.0493(13) 0.0020(12) -0.0009(12) 0.0024(11)
  C11 0.0473(16) 0.0638(17) 0.082(2) -0.0076(15) -0.0159(15) 0.0191(16)
  C12 0.0458(16) 0.0712(19) 0.080(2) -0.0097(15) -0.0128(16) 0.0149(17)
  C13 0.0519(15) 0.0563(15) 0.0500(14) -0.0069(14) -0.0034(13) 0.0113(12)
  C14 0.0463(14) 0.0507(14) 0.0443(13) -0.0018(12) 0.0022(12) 0.0028(11)
  C15 0.0503(16) 0.0543(15) 0.0519(14) -0.0008(13) 0.0019(13) 0.0078(12)
  C16 0.0549(16) 0.0573(15) 0.0445(13) -0.0045(14) 0.0032(13) 0.0047(12)
  C17 0.0517(16) 0.0663(17) 0.0597(16) -0.0104(14) 0.0011(14) 0.0135(15)
  O17 0.0824(17) 0.0945(17) 0.1007(19) -0.0428(15) -0.0277(15) 0.0444(15)
  C18 0.085(2) 0.0681(19) 0.0492(15) -0.0183(18) -0.0041(17) 0.0040(14)
  C19 0.084(2) 0.0638(17) 0.0528(15) -0.0094(18) 0.0033(17) -0.0033(14)
  C20 0.0590(17) 0.0598(16) 0.0517(14) -0.0082(15) 0.0025(14) 0.0039(13)
  C21 0.0680(18) 0.0485(14) 0.0421(13) -0.0022(14) 0.0054(13) 0.0033(12)
  C22 0.073(2) 0.0488(15) 0.0581(16) -0.0101(16) 0.0020(16) 0.0020(13)
  C23 0.083(2) 0.0481(15) 0.0588(17) 0.0005(16) 0.0033(17) 0.0078(13)
  C24 0.072(2) 0.0526(16) 0.0585(16) 0.0085(16) 0.0051(16) 0.0011(14)
  C241 0.082(2) 0.0639(19) 0.079(2) 0.013(2) 0.004(2) 0.0117(17)
  N241 0.102(3) 0.093(2) 0.122(3) 0.027(2) -0.012(2) 0.024(2)
  C25 0.0620(19) 0.0616(17) 0.079(2) 0.0029(17) 0.0050(18) 0.0144(16)
  C26 0.0650(19) 0.0549(16) 0.0761(19) -0.0010(15) 0.0116(17) 0.0177(16)
  N31 0.0630(15) 0.0452(11) 0.0553(13) -0.0029(12) -0.0031(12) 0.0001(10)
  C32 0.071(2) 0.0632(18) 0.076(2) -0.0159(17) -0.0082(18) 0.0068(16)
  C33 0.093(3) 0.0611(18) 0.077(2) -0.019(2) 0.002(2) 0.0012(17)
  C34 0.100(3) 0.0546(17) 0.094(2) -0.012(2) -0.008(2) 0.0097(18)
  C35 0.085(2) 0.0445(14) 0.075(2) 0.0007(16) -0.0017(19) -0.0044(14)
  O1W 0.119(2) 0.136(2) 0.0643(13) -0.069(2) -0.0188(15) 0.0232(15)
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
  C1 C2 . 1.520(4) ?
  C1 C10 . 1.536(4) ?
  C1 H1A . 0.9700 ?
  C1 H1B . 0.9700 ?
  C2 C3 . 1.533(4) ?
  C2 H2A . 0.9700 ?
  C2 H2B . 0.9700 ?
  C3 N31 . 1.466(3) ?
  C3 C4 . 1.525(4) ?
  C3 H3 . 0.9800 ?
  C4 C5 . 1.514(4) ?
  C4 H4A . 0.9700 ?
  C4 H4B . 0.9700 ?
  C5 C6 . 1.332(4) ?
  C5 C10 . 1.513(4) ?
  C6 C7 . 1.491(4) ?
  C6 H6 . 0.9300 ?
  C7 C8 . 1.525(4) ?
  C7 H7A . 0.9700 ?
  C7 H7B . 0.9700 ?
  C8 C14 . 1.519(3) ?
  C8 C9 . 1.536(4) ?
  C8 H8 . 0.9800 ?
  C9 C11 . 1.551(4) ?
  C9 C10 . 1.551(4) ?
  C9 H9 . 0.9800 ?
  C10 C19 . 1.536(4) ?
  C11 C12 . 1.525(4) ?
  C11 H11A . 0.9700 ?
  C11 H11B . 0.9700 ?
  C12 C13 . 1.519(4) ?
  C12 H12A . 0.9700 ?
  C12 H12B . 0.9700 ?
  C13 C18 . 1.529(4) ?
  C13 C17 . 1.536(4) ?
  C13 C14 . 1.538(4) ?
  C14 C15 . 1.533(4) ?
  C14 H14 . 0.9800 ?
  C15 C16 . 1.517(4) ?
  C15 H15A . 0.9700 ?
  C15 H15B . 0.9700 ?
  C16 C20 . 1.335(4) ?
  C16 C17 . 1.523(4) ?
  C17 O17 . 1.409(4) ?
  C17 H17 . 0.9800 ?
  O17 H17A . 0.8200 ?
  C18 H18A . 0.9600 ?
  C18 H18B . 0.9600 ?
  C18 H18C . 0.9600 ?
  C19 H19A . 0.9600 ?
  C19 H19B . 0.9600 ?
  C19 H19C . 0.9600 ?
  C20 C21 . 1.462(4) ?
  C20 H20 . 0.9300 ?
  C21 C26 . 1.394(4) ?
  C21 C22 . 1.398(4) ?
  C22 C23 . 1.371(4) ?
  C22 H22 . 0.9300 ?
  C23 C24 . 1.380(5) ?
  C23 H23 . 0.9300 ?
  C24 C25 . 1.390(4) ?
  C24 C241 . 1.439(5) ?
  C241 N241 . 1.135(5) ?
  C25 C26 . 1.374(4) ?
  C25 H25 . 0.9300 ?
  C26 H26 . 0.9300 ?
  N31 C35 . 1.469(4) ?
  N31 C32 . 1.481(4) ?
  C32 C33 . 1.505(4) ?
  C32 H32A . 0.97 ?
  C32 H32B . 0.97 ?
  C33 C34 . 1.501(5) ?
  C33 H33A . 0.97 ?
  C33 H33B . 0.97 ?
  C34 C35 . 1.516(5) ?
  C34 H34A . 0.97 ?
  C34 H34B . 0.97 ?
  C35 H35A . 0.97 ?
  C35 H35B . 0.97 ?
  O1W H1W . 0.81 ?
  O1W H2W . 0.97 ?
_cod_database_code 2012846