#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013853.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_2013853
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  o75
_journal_page_last  o78
_publ_section_title
;
Two androst-5-ene derivatives:
16-[4-(3-chloropropoxy)-3-methoxybenzylidene]-17-oxoandrost-5-en-3\b-ol and
16-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)benzylidene]-3\b-pyrrolidinoandrost-
5-en-17\b-ol monohydrate
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  'Thamotharan, S.'
  'Parthasarathi, V.'
  'Gupta, Ranju'
  'Guleria, Sheetal'
  'Jindal, D. P.'
  'Linden, Anthony'
_chemical_formula_moiety  'C37 H54 N2 O3 , H2 O'
_chemical_formula_sum  'C37 H56 N2 O4'
_chemical_formula_iupac  'C37 H54 N2 O3 , H2 O'
_chemical_formula_weight  592.86
_chemical_melting_point  483
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  6.42190(10)
_cell_length_b  32.4115(5)
_cell_length_c  8.09810(10)
_cell_angle_alpha  90
_cell_angle_beta  99.6510(7)
_cell_angle_gamma  90
_cell_volume  1661.71(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  160(2)
_exptl_crystal_density_diffrn  1.185
_diffrn_ambient_temperature  160(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 -0.4812(4) 0.11425(9) 0.2016(3) 0.0411(6) Uani d . 1 . . C
  H1A -0.5098 0.1087 0.3160 0.049 Uiso calc R 1 . . H
  H1B -0.5649 0.1388 0.1584 0.049 Uiso calc R 1 . . H
  C2 -0.5581(4) 0.07741(9) 0.0906(3) 0.0436(7) Uani d . 1 A . C
  H2A -0.4861 0.0521 0.1391 0.052 Uiso calc R 1 . . H
  H2B -0.7117 0.0738 0.0875 0.052 Uiso calc R 1 . . H
  C3 -0.5150(5) 0.08320(9) -0.0859(3) 0.0473(7) Uani d D 1 . . C
  H3A -0.5895 0.1085 -0.1359 0.057 Uiso calc PR 0.788(7) A 1 H
  H3B -0.6420 0.1006 -0.1265 0.057 Uiso calc PR 0.212(7) A 2 H
  C4A -0.2713(6) 0.08913(12) -0.0720(4) 0.0441(11) Uani d PDU 0.788(7) A 1 C
  H4A -0.1983 0.0638 -0.0246 0.053 Uiso calc PR 0.788(7) A 1 H
  H4B -0.2365 0.0934 -0.1853 0.053 Uiso calc PR 0.788(7) A 1 H
  C4B -0.3505(13) 0.1154(3) -0.1141(9) 0.037(3) Uani d PDU 0.212(7) A 2 C
  H4C -0.2751 0.1053 -0.2034 0.044 Uiso calc PR 0.212(7) A 2 H
  H4D -0.4246 0.1412 -0.1546 0.044 Uiso calc PR 0.212(7) A 2 H
  C5 -0.1939(4) 0.12490(8) 0.0354(3) 0.0380(6) Uani d D 1 . . C
  C6 -0.0589(5) 0.15179(9) -0.0151(3) 0.0472(7) Uani d . 1 A . C
  H6 -0.0102 0.1463 -0.1174 0.057 Uiso calc R 1 . . H
  C7 0.0195(4) 0.18975(8) 0.0791(3) 0.0350(5) Uani d . 1 . . C
  H7A -0.0685 0.2135 0.0333 0.042 Uiso calc R 1 A . H
  H7B 0.1663 0.1952 0.0627 0.042 Uiso calc R 1 . . H
  C8 0.0142(4) 0.18601(7) 0.2657(3) 0.0312(5) Uani d . 1 A . C
  H8 0.1309 0.1672 0.3171 0.037 Uiso calc R 1 . . H
  C9 -0.1988(4) 0.16764(7) 0.2954(3) 0.0320(5) Uani d . 1 . . C
  H9 -0.3110 0.1865 0.2376 0.038 Uiso calc R 1 A . H
  C10 -0.2450(4) 0.12454(8) 0.2131(3) 0.0340(5) Uani d . 1 A . C
  C11 -0.2203(4) 0.16805(8) 0.4822(3) 0.0362(6) Uani d . 1 A . C
  H11A -0.1243 0.1470 0.5418 0.043 Uiso calc R 1 . . H
  H11B -0.3666 0.1601 0.4923 0.043 Uiso calc R 1 . . H
  C12 -0.1696(4) 0.21018(8) 0.5693(3) 0.0341(5) Uani d . 1 . . C
  H12A -0.2787 0.2306 0.5228 0.041 Uiso calc R 1 A . H
  H12B -0.1721 0.2074 0.6906 0.041 Uiso calc R 1 . . H
  C13 0.0473(4) 0.22550(8) 0.5432(3) 0.0310(5) Uani d . 1 A . C
  C14 0.0437(4) 0.22780(7) 0.3529(3) 0.0303(5) Uani d . 1 . . C
  H14 -0.0838 0.2445 0.3066 0.036 Uiso calc R 1 A . H
  C15 0.2353(4) 0.25440(7) 0.3320(3) 0.0332(5) Uani d . 1 A . C
  H15A 0.3626 0.2372 0.3321 0.040 Uiso calc R 1 . . H
  H15B 0.2077 0.2704 0.2265 0.040 Uiso calc R 1 . . H
  C16 0.2619(4) 0.28275(7) 0.4838(3) 0.0318(5) Uani d . 1 . . C
  C17 0.0949(4) 0.27104(8) 0.5896(3) 0.0332(5) Uani d . 1 A . C
  H17 -0.0352 0.2877 0.5511 0.040 Uiso calc R 1 . . H
  O17 0.1562(3) 0.27666(7) 0.7643(2) 0.0426(4) Uani d . 1 . . O
  H17A 0.139(5) 0.3019(12) 0.786(4) 0.062(11) Uiso d . 1 . . H
  C18 0.2270(4) 0.19869(8) 0.6355(3) 0.0373(6) Uani d . 1 . . C
  H18A 0.2285 0.2005 0.7565 0.056 Uiso calc R 1 A . H
  H18B 0.3623 0.2085 0.6097 0.056 Uiso calc R 1 . . H
  H18C 0.2050 0.1699 0.5993 0.056 Uiso calc R 1 . . H
  C19 -0.1098(5) 0.09070(8) 0.3131(4) 0.0469(7) Uani d . 1 . . C
  H19A -0.1224 0.0650 0.2482 0.070 Uiso calc R 1 A . H
  H19B -0.1594 0.0861 0.4197 0.070 Uiso calc R 1 . . H
  H19C 0.0384 0.0994 0.3351 0.070 Uiso calc R 1 . . H
  C20 0.4024(4) 0.31267(7) 0.5286(3) 0.0336(5) Uani d . 1 A . C
  H20 0.3888 0.3263 0.6302 0.040 Uiso calc R 1 . . H
  C21 0.5748(4) 0.32813(7) 0.4469(3) 0.0322(5) Uani d . 1 . . C
  C22 0.6113(4) 0.31484(7) 0.2886(3) 0.0318(5) Uani d . 1 A . C
  H22 0.5210 0.2947 0.2289 0.038 Uiso calc R 1 . . H
  C23 0.7762(4) 0.33061(7) 0.2191(3) 0.0318(5) Uani d . 1 . . C
  C24 0.9123(4) 0.36041(7) 0.3045(3) 0.0333(5) Uani d . 1 A . C
  C25 0.8775(4) 0.37374(8) 0.4601(3) 0.0374(6) Uani d . 1 . . C
  H25 0.9679 0.3939 0.5197 0.045 Uiso calc R 1 A . H
  C26 0.7108(4) 0.35774(8) 0.5291(3) 0.0350(6) Uani d . 1 A . C
  H26 0.6890 0.3673 0.6358 0.042 Uiso calc R 1 . . H
  O27 1.0729(3) 0.37382(5) 0.2248(2) 0.0371(4) Uani d . 1 . . O
  C28 1.1991(4) 0.40731(8) 0.3026(3) 0.0400(6) Uani d . 1 A . C
  H28A 1.2599 0.3999 0.4193 0.048 Uiso calc R 1 . . H
  H28B 1.1100 0.4321 0.3055 0.048 Uiso calc R 1 . . H
  C29 1.3735(4) 0.41640(8) 0.2055(3) 0.0392(6) Uani d . 1 . . C
  H29A 1.4526 0.4408 0.2560 0.047 Uiso calc R 1 A . H
  H29B 1.4724 0.3927 0.2179 0.047 Uiso calc R 1 . . H
  O35 0.8209(3) 0.31898(5) 0.0657(2) 0.0393(4) Uani d . 1 A . O
  C36 0.6711(4) 0.29305(9) -0.0370(3) 0.0436(6) Uani d . 1 . . C
  H36A 0.6596 0.2667 0.0201 0.065 Uiso calc R 1 A . H
  H36B 0.7183 0.2881 -0.1442 0.065 Uiso calc R 1 . . H
  H36C 0.5329 0.3067 -0.0571 0.065 Uiso calc R 1 . . H
  N37 -0.5787(3) 0.04787(7) -0.1941(3) 0.0416(5) Uani d . 1 A . N
  C38 -0.8023(5) 0.03839(10) -0.2159(4) 0.0517(7) Uani d . 1 . . C
  H38A -0.8881 0.0636 -0.2427 0.062 Uiso calc R 1 A . H
  H38B -0.8389 0.0258 -0.1131 0.062 Uiso calc R 1 . . H
  C39 -0.8393(5) 0.00809(10) -0.3610(4) 0.0539(7) Uani d . 1 A . C
  H39A -0.9826 0.0115 -0.4271 0.065 Uiso calc R 1 . . H
  H39B -0.8223 -0.0207 -0.3202 0.065 Uiso calc R 1 . . H
  C40 -0.6695(5) 0.01924(9) -0.4658(4) 0.0511(7) Uani d . 1 . . C
  H40A -0.5811 -0.0050 -0.4809 0.061 Uiso calc R 1 A . H
  H40B -0.7344 0.0298 -0.5773 0.061 Uiso calc R 1 . . H
  C41 -0.5402(6) 0.05229(12) -0.3652(4) 0.0635(9) Uani d . 1 A . C
  H41A -0.3882 0.0486 -0.3699 0.076 Uiso calc R 1 . . H
  H41B -0.5842 0.0800 -0.4095 0.076 Uiso calc R 1 . . H
  C31A 1.1844(18) 0.4617(3) -0.0278(11) 0.064(2) Uani d PDU 0.510(13) A 1 C
  H31A 1.2430 0.4861 0.0373 0.077 Uiso calc PR 0.510(13) A 1 H
  H31B 1.0339 0.4585 -0.0172 0.077 Uiso calc PR 0.510(13) A 1 H
  C32A 1.211(2) 0.4655(3) -0.2121(9) 0.069(3) Uani d PDU 0.510(13) A 1 C
  H32A 1.0936 0.4514 -0.2863 0.083 Uiso calc PR 0.510(13) A 1 H
  H32B 1.2147 0.4948 -0.2459 0.083 Uiso calc PR 0.510(13) A 1 H
  C33A 1.4219(19) 0.4441(3) -0.2191(9) 0.077(2) Uani d PDU 0.510(13) A 1 C
  H33A 1.5240 0.4640 -0.2531 0.093 Uiso calc PR 0.510(13) A 1 H
  H33B 1.4022 0.4211 -0.3007 0.093 Uiso calc PR 0.510(13) A 1 H
  C34A 1.5028(10) 0.4277(4) -0.0419(11) 0.060(2) Uani d PDU 0.510(13) A 1 C
  H34A 1.5725 0.4006 -0.0455 0.072 Uiso calc PR 0.510(13) A 1 H
  H34B 1.6027 0.4473 0.0233 0.072 Uiso calc PR 0.510(13) A 1 H
  N30 1.3057(3) 0.42420(7) 0.0287(3) 0.0452(6) Uani d D 1 A . N
  C31B 1.1416(15) 0.4567(3) 0.0084(11) 0.057(2) Uani d PDU 0.490(13) A 2 C
  H31C 1.1905 0.4813 0.0763 0.068 Uiso calc PR 0.490(13) A 2 H
  H31D 1.0095 0.4464 0.0418 0.068 Uiso calc PR 0.490(13) A 2 H
  C32B 1.1081(18) 0.4667(3) -0.1796(10) 0.071(2) Uani d PDU 0.490(13) A 2 C
  H32C 0.9949 0.4494 -0.2427 0.086 Uiso calc PR 0.490(13) A 2 H
  H32D 1.0715 0.4962 -0.1999 0.086 Uiso calc PR 0.490(13) A 2 H
  C33B 1.3228(18) 0.4567(3) -0.2288(9) 0.070(3) Uani d PDU 0.490(13) A 2 C
  H33C 1.3874 0.4820 -0.2669 0.084 Uiso calc PR 0.490(13) A 2 H
  H33D 1.3059 0.4362 -0.3208 0.084 Uiso calc PR 0.490(13) A 2 H
  C34B 1.4621(12) 0.4391(4) -0.0720(11) 0.064(2) Uani d PDU 0.490(13) A 2 C
  H34C 1.5514 0.4162 -0.1012 0.077 Uiso calc PR 0.490(13) A 2 H
  H34D 1.5538 0.4607 -0.0116 0.077 Uiso calc PR 0.490(13) A 2 H
  O1W 0.0923(4) 0.35589(7) 0.8658(3) 0.0610(6) Uani d D 1 . . O
  H1W 0.169(6) 0.3746(11) 0.924(5) 0.098(14) Uiso d D 1 . . H
  H2W 0.010(6) 0.3471(12) 0.935(4) 0.098(15) Uiso d 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 0.0412(15) 0.0476(15) 0.0378(13) -0.0062(12) 0.0164(11) -0.0051(11)
  C2 0.0434(16) 0.0482(16) 0.0427(15) -0.0089(12) 0.0178(12) -0.0041(12)
  C3 0.0608(18) 0.0465(15) 0.0382(14) -0.0161(13) 0.0184(13) -0.0068(12)
  C4A 0.048(2) 0.049(2) 0.0389(19) -0.0111(17) 0.0183(16) -0.0069(16)
  C4B 0.045(6) 0.025(6) 0.040(6) 0.017(5) 0.007(5) 0.003(5)
  C5 0.0445(15) 0.0362(13) 0.0368(13) -0.0026(11) 0.0170(11) -0.0028(11)
  C6 0.0634(19) 0.0514(16) 0.0304(13) -0.0179(14) 0.0178(12) -0.0058(12)
  C7 0.0394(14) 0.0361(13) 0.0321(13) -0.0026(11) 0.0133(10) 0.0015(10)
  C8 0.0315(12) 0.0338(12) 0.0299(12) 0.0023(10) 0.0092(10) 0.0036(10)
  C9 0.0337(13) 0.0324(12) 0.0309(12) -0.0007(10) 0.0084(10) 0.0017(10)
  C10 0.0366(13) 0.0338(12) 0.0336(12) -0.0013(11) 0.0114(10) 0.0016(10)
  C11 0.0380(14) 0.0390(13) 0.0341(13) -0.0036(11) 0.0131(11) 0.0020(10)
  C12 0.0355(13) 0.0387(13) 0.0300(12) -0.0006(11) 0.0110(10) 0.0011(10)
  C13 0.0294(12) 0.0371(12) 0.0275(11) 0.0008(10) 0.0076(9) 0.0021(10)
  C14 0.0296(12) 0.0329(12) 0.0292(11) 0.0002(10) 0.0074(9) 0.0033(10)
  C15 0.0370(13) 0.0361(13) 0.0279(12) 0.0001(11) 0.0093(10) 0.0008(10)
  C16 0.0303(13) 0.0356(13) 0.0299(12) 0.0018(10) 0.0062(10) 0.0012(10)
  C17 0.0329(13) 0.0409(13) 0.0264(11) 0.0006(10) 0.0066(10) 0.0003(10)
  O17 0.0489(11) 0.0517(12) 0.0281(9) -0.0046(9) 0.0089(8) -0.0051(8)
  C18 0.0365(14) 0.0435(14) 0.0329(12) 0.0040(11) 0.0086(10) 0.0057(11)
  C19 0.0522(17) 0.0344(14) 0.0540(16) 0.0006(12) 0.0087(13) 0.0042(12)
  C20 0.0341(13) 0.0379(13) 0.0295(11) 0.0013(11) 0.0080(10) -0.0010(10)
  C21 0.0310(12) 0.0340(12) 0.0314(12) 0.0033(10) 0.0044(10) 0.0012(10)
  C22 0.0315(12) 0.0334(12) 0.0297(12) -0.0024(10) 0.0030(10) -0.0021(10)
  C23 0.0355(13) 0.0328(12) 0.0276(11) 0.0001(10) 0.0063(10) -0.0030(10)
  C24 0.0307(13) 0.0339(12) 0.0353(13) -0.0029(10) 0.0055(10) -0.0014(10)
  C25 0.0378(14) 0.0395(13) 0.0348(13) -0.0031(11) 0.0060(11) -0.0072(11)
  C26 0.0367(14) 0.0393(13) 0.0291(12) 0.0002(11) 0.0055(10) -0.0045(10)
  O27 0.0345(9) 0.0420(9) 0.0360(9) -0.0100(8) 0.0093(7) -0.0052(8)
  C28 0.0382(14) 0.0390(14) 0.0426(14) -0.0115(11) 0.0061(12) -0.0086(11)
  C29 0.0360(14) 0.0412(14) 0.0405(14) -0.0075(12) 0.0070(11) -0.0024(11)
  O35 0.0404(10) 0.0465(10) 0.0326(9) -0.0116(8) 0.0106(7) -0.0100(8)
  C36 0.0477(16) 0.0504(16) 0.0318(13) -0.0090(13) 0.0038(11) -0.0097(12)
  N37 0.0387(12) 0.0486(13) 0.0394(12) -0.0070(10) 0.0124(9) -0.0063(10)
  C38 0.0414(16) 0.0587(19) 0.0557(18) -0.0085(14) 0.0100(13) -0.0086(14)
  C39 0.0499(17) 0.0570(18) 0.0519(17) -0.0078(15) 0.0000(13) -0.0051(14)
  C40 0.0585(19) 0.0520(17) 0.0419(15) -0.0007(14) 0.0056(13) -0.0061(13)
  C41 0.074(2) 0.077(2) 0.0438(16) -0.0248(18) 0.0224(15) -0.0134(16)
  C31A 0.108(5) 0.032(3) 0.046(4) -0.001(4) -0.006(4) 0.016(3)
  C32A 0.109(6) 0.047(3) 0.048(4) -0.008(5) 0.001(5) 0.007(3)
  C33A 0.109(5) 0.071(4) 0.051(3) -0.004(4) 0.010(4) 0.018(3)
  C34A 0.088(4) 0.056(5) 0.037(4) -0.028(3) 0.012(3) 0.014(3)
  N30 0.0581(15) 0.0384(12) 0.0387(12) -0.0108(11) 0.0067(11) 0.0000(10)
  C31B 0.098(5) 0.031(3) 0.034(4) -0.009(4) -0.007(3) 0.015(3)
  C32B 0.115(6) 0.049(3) 0.048(4) -0.014(4) 0.009(4) 0.015(3)
  C33B 0.104(6) 0.063(5) 0.042(3) -0.018(5) 0.009(5) 0.010(3)
  C34B 0.093(5) 0.067(6) 0.037(4) -0.040(4) 0.025(4) 0.008(3)
  O1W 0.0891(17) 0.0559(13) 0.0429(11) -0.0309(12) 0.0258(11) -0.0160(10)
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 . 1.526(4) ?
  C1 C10 . 1.541(3) ?
  C1 H1A . 0.9900 ?
  C1 H1B . 0.9900 ?
  C2 C3 . 1.512(3) ?
  C2 H2A . 0.9900 ?
  C2 H2B . 0.9900 ?
  C3 N37 . 1.458(3) ?
  C3 C4B . 1.529(6) ?
  C3 C4A . 1.562(4) ?
  C3 H3A . 1.0000 ?
  C3 H3B . 1.0000 ?
  C4A C5 . 1.484(4) ?
  C4A H4A . 0.9900 ?
  C4A H4B . 0.9900 ?
  C4B C5 . 1.471(6) ?
  C4B H4C . 0.9900 ?
  C4B H4D . 0.9900 ?
  C5 C6 . 1.341(4) ?
  C5 C10 . 1.528(3) ?
  C6 C7 . 1.490(4) ?
  C6 H6 . 0.9500 ?
  C7 C8 . 1.522(3) ?
  C7 H7A . 0.9900 ?
  C7 H7B . 0.9900 ?
  C8 C14 . 1.524(3) ?
  C8 C9 . 1.548(3) ?
  C8 H8 . 1.0000 ?
  C9 C11 . 1.542(3) ?
  C9 C10 . 1.555(3) ?
  C9 H9 . 1.0000 ?
  C10 C19 . 1.542(4) ?
  C11 C12 . 1.546(3) ?
  C11 H11A . 0.9900 ?
  C11 H11B . 0.9900 ?
  C12 C13 . 1.526(3) ?
  C12 H12A . 0.9900 ?
  C12 H12B . 0.9900 ?
  C13 C18 . 1.535(3) ?
  C13 C14 . 1.539(3) ?
  C13 C17 . 1.541(3) ?
  C14 C15 . 1.535(3) ?
  C14 H14 . 1.0000 ?
  C15 C16 . 1.521(3) ?
  C15 H15A . 0.9900 ?
  C15 H15B . 0.9900 ?
  C16 C20 . 1.333(3) ?
  C16 C17 . 1.528(3) ?
  C17 O17 . 1.415(3) ?
  C17 H17 . 1.0000 ?
  O17 H17A . 0.85(4) ?
  C18 H18A . 0.9800 ?
  C18 H18B . 0.9800 ?
  C18 H18C . 0.9800 ?
  C19 H19A . 0.9800 ?
  C19 H19B . 0.9800 ?
  C19 H19C . 0.9800 ?
  C20 C21 . 1.470(3) ?
  C20 H20 . 0.9500 ?
  C21 C26 . 1.390(3) ?
  C21 C22 . 1.408(3) ?
  C22 C23 . 1.378(3) ?
  C22 H22 . 0.9500 ?
  C23 O35 . 1.374(3) ?
  C23 C24 . 1.404(3) ?
  C24 O27 . 1.376(3) ?
  C24 C25 . 1.385(3) ?
  C25 C26 . 1.389(3) ?
  C25 H25 . 0.9500 ?
  C26 H26 . 0.9500 ?
  O27 C28 . 1.436(3) ?
  C28 C29 . 1.501(4) ?
  C28 H28A . 0.9900 ?
  C28 H28B . 0.9900 ?
  C29 N30 . 1.447(3) ?
  C29 H29A . 0.9900 ?
  C29 H29B . 0.9900 ?
  O35 C36 . 1.433(3) ?
  C36 H36A . 0.9800 ?
  C36 H36B . 0.9800 ?
  C36 H36C . 0.9800 ?
  N37 C38 . 1.450(4) ?
  N37 C41 . 1.455(3) ?
  C38 C39 . 1.519(4) ?
  C38 H38A . 0.9900 ?
  C38 H38B . 0.9900 ?
  C39 C40 . 1.533(4) ?
  C39 H39A . 0.9900 ?
  C39 H39B . 0.9900 ?
  C40 C41 . 1.508(4) ?
  C40 H40A . 0.9900 ?
  C40 H40B . 0.9900 ?
  C41 H41A . 0.9900 ?
  C41 H41B . 0.9900 ?
  C31A N30 . 1.474(4) ?
  C31A C32A . 1.535(5) ?
  C31A H31A . 0.9900 ?
  C31A H31B . 0.9900 ?
  C32A C33A . 1.532(5) ?
  C32A H32A . 0.9900 ?
  C32A H32B . 0.9900 ?
  C33A C34A . 1.536(5) ?
  C33A H33A . 0.9900 ?
  C33A H33B . 0.9900 ?
  C34A N30 . 1.478(4) ?
  C34A H34A . 0.9900 ?
  C34A H34B . 0.9900 ?
  N30 C34B . 1.478(4) ?
  N30 C31B . 1.479(4) ?
  C31B C32B . 1.536(5) ?
  C31B H31C . 0.9900 ?
  C31B H31D . 0.9900 ?
  C32B C33B . 1.533(5) ?
  C32B H32C . 0.9900 ?
  C32B H32D . 0.9900 ?
  C33B C34B . 1.535(5) ?
  C33B H33C . 0.9900 ?
  C33B H33D . 0.9900 ?
  C34B H34C . 0.9900 ?
  C34B H34D . 0.9900 ?
  O1W H1W . 0.87(2) ?
  O1W H2W . 0.88(2) ?