#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012546.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_2012546
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o131
_journal_page_last  o132
_publ_section_title
;
Stigmasterol hemihydrate
;
loop_
_publ_author_name
  'Benavides, Gloria A.'
  'Fronczek, Frank R.'
  'Fischer, Nikolaus H. '
_chemical_name_common  'stigmasterol hemihydrate'
_chemical_formula_moiety  'C29 H48 O1, 0.5H2 O1'
_chemical_formula_sum  'C29 H49 O1.50'
_chemical_formula_iupac  'C29 H48 O1, 0.5H2 O1'
_chemical_formula_weight  421.68
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  9.367(2)
_cell_length_b  7.5127(15)
_cell_length_c  36.857(7)
_cell_angle_alpha  90
_cell_angle_beta  93.184(9)
_cell_angle_gamma  90
_cell_volume  2589.7(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  120
_exptl_crystal_density_diffrn  1.082
_diffrn_ambient_temperature  120
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
  O1A  .7206(3)  -.0056(3)  .51414(7)  .0376(6) Uani d . 1 . . O
  H1A  .7530  .0940  .5209  .056 Uiso calc R 1 . . H
  C1A  .6838(3)  -.2135(4)  .42149(9)  .0277(7) Uani d . 1 . . C
  H1A1  .6704  -.3392  .4140  .033 Uiso calc R 1 . . H
  H1A2  .7769  -.1734  .4130  .033 Uiso calc R 1 . . H
  C2A  .6899(4)  -.2044(5)  .46296(9)  .0315(8) Uani d . 1 . . C
  H2A1  .6001  -.2521  .4721  .038 Uiso calc R 1 . . H
  H2A2  .7703  -.2779  .4731  .038 Uiso calc R 1 . . H
  C3A  .7102(4)  -.0125(5)  .47519(9)  .0302(8) Uani d . 1 . . C
  H3A  .8011  .0340  .4658  .036 Uiso calc R 1 . . H
  C4A  .5855(4)  .0999(5)  .45962(9)  .0329(8) Uani d . 1 . . C
  H4A1  .4957  .0583  .4697  .040 Uiso calc R 1 . . H
  H4A2  .6004  .2256  .4669  .040 Uiso calc R 1 . . H
  C5A  .5723(3)  .0875(4)  .41853(9)  .0255(7) Uani d . 1 . . C
  C6A  .5700(3)  .2333(4)  .39819(9)  .0270(7) Uani d . 1 . . C
  H6A  .5772  .3446  .4104  .032 Uiso calc R 1 . . H
  C7A  .5568(3)  .2365(4)  .35759(9)  .0254(7) Uani d . 1 . . C
  H7A1  .6510  .2657  .3482  .030 Uiso calc R 1 . . H
  H7A2  .4888  .3313  .3495  .030 Uiso calc R 1 . . H
  C8A  .5051(3)  .0589(4)  .34158(9)  .0223(7) Uani d . 1 . . C
  H8A  .4009  .0455  .3455  .027 Uiso calc R 1 . . H
  C9A  .5874(3)  -.0944(4)  .36108(9)  .0219(6) Uani d . 1 . . C
  H9A  .6912  -.0677  .3590  .026 Uiso calc R 1 . . H
  C10A  .5632(3)  -.0998(4)  .40238(9)  .0245(7) Uani d . 1 . . C
  C11A  .5601(4)  -.2739(4)  .34183(9)  .0265(7) Uani d . 1 . . C
  H11A  .6286  -.3624  .3525  .032 Uiso calc R 1 . . H
  H11B  .4627  -.3150  .3468  .032 Uiso calc R 1 . . H
  C12A  .5737(3)  -.2697(4)  .30060(9)  .0248(7) Uani d . 1 . . C
  H12A  .5453  -.3869  .2902  .030 Uiso calc R 1 . . H
  H12B  .6748  -.2485  .2954  .030 Uiso calc R 1 . . H
  C13A  .4799(3)  -.1240(4)  .28228(8)  .0232(7) Uani d . 1 . . C
  C14A  .5274(3)  .0511(4)  .30106(9)  .0226(7) Uani d . 1 . . C
  H14A  .6330  .0593  .2987  .027 Uiso calc R 1 . . H
  C15A  .4608(4)  .1967(4)  .27635(9)  .0287(7) Uani d . 1 . . C
  H15A  .3619  .2233  .2828  .034 Uiso calc R 1 . . H
  H15B  .5181  .3074  .2782  .034 Uiso calc R 1 . . H
  C16A  .4621(4)  .1180(4)  .23800(10)  .0307(8) Uani d . 1 . . C
  H16A  .5314  .1827  .2235  .037 Uiso calc R 1 . . H
  H16B  .3661  .1278  .2255  .037 Uiso calc R 1 . . H
  C17A  .5060(3)  -.0799(4)  .24211(9)  .0250(7) Uani d . 1 . . C
  H17A  .6112  -.0880  .2390  .030 Uiso calc R 1 . . H
  C18A  .3205(3)  -.1627(4)  .28655(9)  .0277(7) Uani d . 1 . . C
  H18A  .2972  -.2814  .2769  .042 Uiso calc R 1 . . H
  H18B  .2625  -.0734  .2731  .042 Uiso calc R 1 . . H
  H18C  .3003  -.1578  .3123  .042 Uiso calc R 1 . . H
  C19A  .4163(3)  -.1806(5)  .41003(9)  .0317(8) Uani d . 1 . . C
  H19A  .3933  -.1532  .4350  .048 Uiso calc R 1 . . H
  H19B  .4195  -.3099  .4068  .048 Uiso calc R 1 . . H
  H19C  .3427  -.1299  .3931  .048 Uiso calc R 1 . . H
  C20A  .4294(4)  -.1958(5)  .21226(9)  .0295(7) Uani d . 1 . . C
  H20A  .3245  -.1907  .2160  .035 Uiso calc R 1 . . H
  C21A  .4742(4)  -.3920(5)  .21377(10)  .0366(9) Uani d . 1 . . C
  H21A  .4282  -.4556  .1931  .055 Uiso calc R 1 . . H
  H21B  .4449  -.4451  .2365  .055 Uiso calc R 1 . . H
  H21C  .5783  -.4006  .2127  .055 Uiso calc R 1 . . H
  C22A  .4526(4)  -.1200(5)  .17495(10)  .0354(8) Uani d . 1 . . C
  H22A  .5477  -.0951  .1688  .043 Uiso calc R 1 . . H
  C23A  .3459(5)  -.0866(6)  .15033(11)  .0507(11) Uani d . 1 . . C
  H23A  .2511  -.1062  .1574  .061 Uiso calc R 1 . . H
  C24A  .3641(5)  -.0201(7)  .11214(12)  .0556(12) Uani d . 1 A . C
  H24A  .4674  .0107  .1107  .067 Uiso calc R 1 . . H
  C25A  .2787(5)  .1552(7)  .10539(13)  .0609(12) Uani d . 1 . . C
  H25A  .1760  .1276  .1090  .073 Uiso calc R 1 . . H
  C26A  .2871(7)  .2231(9)  .06674(15)  .0901(19) Uani d . 1 . . C
  H26A  .2555  .1294  .0496  .135 Uiso calc R 1 . . H
  H26B  .3860  .2561  .0625  .135 Uiso calc R 1 . . H
  H26C  .2252  .3275  .0632  .135 Uiso calc R 1 . . H
  C27A  .3232(6)  .2966(7)  .13234(14)  .0675(14) Uani d . 1 . . C
  H27A  .2653  .4036  .1276  .101 Uiso calc R 1 . . H
  H27B  .4244  .3251  .1301  .101 Uiso calc R 1 . . H
  H27C  .3089  .2535  .1570  .101 Uiso calc R 1 . . H
  C28A  .3320(8)  -.1629(8)  .08459(15)  .0868(19) Uani d . 1 . . C
  H28A  .3950  -.2648  .0901  .104 Uiso d P  .70 . . H
  H28B  .3532  -.1160  .0604  .104 Uiso d P  .70 . . H
  C291  .1692(10)  -.2310(14)  .0827(2)  .095(3) Uani d P  .70 A 1 C
  H29A  .1566  -.3232  .0640  .143 Uiso calc PR  .70 A 1 H
  H29B  .1052  -.1309  .0766  .143 Uiso calc PR  .70 A 1 H
  H29C  .1465  -.2803  .1063  .143 Uiso calc PR  .70 A 1 H
  H28C  .3139  -.1071  .0604  .114 Uiso d P  .30 B 1 H
  H28D  .2429  -.2257  .0907  .114 Uiso d P  .30 C 1 H
  C292  .455(3)  -.300(2)  .0841(5)  .090(7) Uani d P  .30 A 2 C
  H29D  .4313  -.3907  .0655  .136 Uiso calc PR  .30 A 2 H
  H29E  .4673  -.3573  .1080  .136 Uiso calc PR  .30 A 2 H
  H29F  .5435  -.2397  .0784  .136 Uiso calc PR  .30 A 2 H
  O1B 1.0659(3)  .2486(3)  .46645(7)  .0369(6) Uani d . 1 . . O
  H1B 1.1349  .3185  .4706  .055 Uiso calc R 1 . . H
  C1B  .9505(3)  .4654(4)  .37678(9)  .0261(7) Uani d . 1 . . C
  H1B1  .9485  .5914  .3689  .031 Uiso calc R 1 . . H
  H1B2  .8508  .4211  .3754  .031 Uiso calc R 1 . . H
  C2B 1.0094(4)  .4566(4)  .41643(9)  .0295(7) Uani d . 1 . . C
  H2B1 1.1066  .5084  .4185  .035 Uiso calc R 1 . . H
  H2B2  .9475  .5271  .4319  .035 Uiso calc R 1 . . H
  C3B 1.0146(4)  .2655(4)  .42934(9)  .0294(7) Uani d . 1 . . C
  H3B  .9149  .2175  .4273  .035 Uiso calc R 1 . . H
  C4B 1.1051(4)  .1530(5)  .40524(9)  .0323(8) Uani d . 1 . . C
  H4B1 1.1011  .0270  .4130  .039 Uiso calc R 1 . . H
  H4B2 1.2059  .1926  .4081  .039 Uiso calc R 1 . . H
  C5B 1.0538(3)  .1669(4)  .36542(9)  .0262(7) Uani d . 1 . . C
  C6B 1.0244(3)  .0212(4)  .34599(9)  .0271(7) Uani d . 1 . . C
  H6B 1.0342  -.0905  .3579  .033 Uiso calc R 1 . . H
  C7B  .9770(3)  .0212(4)  .30667(9)  .0244(7) Uani d . 1 . . C
  H7B1  .8732  -.0043  .3042  .029 Uiso calc R 1 . . H
  H7B2 1.0273  -.0752  .2942  .029 Uiso calc R 1 . . H
  C8B 1.0063(3)  .1984(4)  .28805(8)  .0216(6) Uani d . 1 . . C
  H8B 1.1116  .2095  .2855  .026 Uiso calc R 1 . . H
  C9B  .9571(3)  .3531(4)  .31218(8)  .0221(6) Uani d . 1 . . C
  H9B  .8544  .3297  .3166  .027 Uiso calc R 1 . . H
  C10B 1.0382(3)  .3563(4)  .35013(8)  .0217(6) Uani d . 1 . . C
  C11B  .9611(4)  .5328(4)  .29247(9)  .0255(7) Uani d . 1 . . C
  H11C 1.0620  .5698  .2910  .031 Uiso calc R 1 . . H
  H11D  .9129  .6231  .3071  .031 Uiso calc R 1 . . H
  C12B  .8893(3)  .5300(4)  .25388(9)  .0286(7) Uani d . 1 . . C
  H12C  .7856  .5081  .2554  .034 Uiso calc R 1 . . H
  H12D  .9014  .6476  .2423  .034 Uiso calc R 1 . . H
  C13B  .9528(3)  .3864(4)  .23037(9)  .0251(7) Uani d . 1 . . C
  C14B  .9317(3)  .2084(4)  .25055(9)  .0252(7) Uani d . 1 . . C
  H14B  .8270  .1998  .2543  .030 Uiso calc R 1 . . H
  C15B  .9630(4)  .0652(5)  .22293(10)  .0349(8) Uani d . 1 . . C
  H15C  .9129  -.0470  .2283  .042 Uiso calc R 1 . . H
  H15D 1.0670  .0414  .2228  .042 Uiso calc R 1 . . H
  C16B  .9061(4)  .1445(5)  .18628(10)  .0381(9) Uani d . 1 . . C
  H16C  .8194  .0800  .1771  .046 Uiso calc R 1 . . H
  H16D  .9794  .1350  .1680  .046 Uiso calc R 1 . . H
  C17B  .8704(4)  .3433(5)  .19344(9)  .0305(8) Uani d . 1 . . C
  H17B  .7660  .3499  .1976  .037 Uiso calc R 1 . . H
  C18B 1.1104(3)  .4220(5)  .22427(10)  .0307(7) Uani d . 1 . . C
  H18D 1.1201  .5387  .2128  .046 Uiso calc R 1 . . H
  H18E 1.1467  .3295  .2085  .046 Uiso calc R 1 . . H
  H18F 1.1654  .4207  .2477  .046 Uiso calc R 1 . . H
  C19B 1.1881(3)  .4399(5)  .34841(9)  .0288(7) Uani d . 1 . . C
  H19D 1.1789  .5689  .3451  .043 Uiso calc R 1 . . H
  H19E 1.2365  .3888  .3279  .043 Uiso calc R 1 . . H
  H19F 1.2442  .4151  .3711  .043 Uiso calc R 1 . . H
  C20B  .8962(4)  .4584(5)  .15973(10)  .0346(8) Uani d . 1 . . C
  H20B  .9983  .4426  .1538  .041 Uiso calc R 1 . . H
  C21B  .8708(5)  .6576(5)  .16553(11)  .0480(10) Uani d . 1 . . C
  H21D  .8790  .7209  .1425  .072 Uiso calc R 1 . . H
  H21E  .9424  .7035  .1836  .072 Uiso calc R 1 . . H
  H21F  .7750  .6757  .1743  .072 Uiso calc R 1 . . H
  C22B  .8045(5)  .3943(6)  .12777(11)  .0463(10) Uani d . 1 . . C
  H22B  .7067  .3689  .1311  .056 Uiso calc R 1 . . H
  C23B  .8537(7)  .3713(11)  .09482(13)  .088(2) Uani d . 1 . . C
  H23B  .9517  .3949  .0915  .106 Uiso calc R 1 . . H
  C24B  .7585(8)  .3081(12)  .06200(16)  .102(2) Uani d . 1 F . C
  H24B  .6604  .2894  .0707  .123 Uiso calc R 1 . . H
  C25B  .8129(11)  .1215(13)  .04849(19)  .130(3) Uani d . 1 . . C
  H25B  .9111  .1363  .0396  .156 Uiso calc R 1 . . H
  C26B  .8176(12)  -.0270(14)  .0796(3)  .164(4) Uani d . 1 . . C
  H26D  .8871  .0077  .0992  .246 Uiso calc R 1 . . H
  H26E  .8459  -.1413  .0694  .246 Uiso calc R 1 . . H
  H26F  .7227  -.0385  .0893  .246 Uiso calc R 1 . . H
  C27B  .7169(14)  .0507(17)  .0183(2)  .201(6) Uani d . 1 . . C
  H27D  .7145  .1342  -.0022  .301 Uiso calc R 1 . . H
  H27E  .6202  .0360  .0267  .301 Uiso calc R 1 . . H
  H27F  .7529  -.0648  .0104  .301 Uiso calc R 1 . . H
  C28B  .7470(16)  .4484(18)  .0337(3)  .164(5) Uani d . 1 . . C
  H28E  .7179  .5593  .0435  .197 Uiso d P  .60 D 3 H
  H28F  .6854  .4095  .0132  .197 Uiso d P  .60 E 3 H
  C293  .9014(16)  .466(3)  .0196(4)  .147(6) Uani d P  .60 F 3 C
  H29G  .9013  .5565  .0004  .220 Uiso calc PR  .60 F 3 H
  H29H  .9312  .3515  .0098  .220 Uiso calc PR  .60 F 3 H
  H29I  .9682  .5016  .0397  .220 Uiso calc PR  .60 F 3 H
  H28G  .7353  .3907  .0093  .176 Uiso d P  .40 G 4 H
  H28H  .8443  .5115  .0337  .176 Uiso d P  .40 H 4 H
  C294  .622(3)  .589(3)  .0422(6)  .154(10) Uani d P  .40 F 4 C
  H29J  .6149  .6802  .0230  .232 Uiso calc PR  .40 F 4 H
  H29K  .6441  .6466  .0657  .232 Uiso calc PR  .40 F 4 H
  H29L  .5301  .5266  .0429  .232 Uiso calc PR  .40 F 4 H
  O1W 1.1397(4)  -.1620(5)  .48299(9)  .0528(8) Uani d . 1 . . O
  H1W 1.127(6)  -.051(8)  .4807(15)  .079 Uiso d . 1 . . H
  H2W 1.070(5)  -.178(8)  .4963(15)  .079 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
  O1A  .0525(16)  .0374(14)  .0222(13)  -.0016(12)  -.0025(11)  -.0035(11)
  C1A  .0343(18)  .0225(16)  .0260(18)  .0030(13)  -.0023(14)  .0023(13)
  C2A  .0427(19)  .0310(18)  .0206(18)  .0016(15)  -.0012(14)  .0015(14)
  C3A  .0363(18)  .0295(18)  .0246(19)  -.0027(15)  .0002(14)  .0014(14)
  C4A  .0408(19)  .0295(18)  .029(2)  .0022(15)  .0039(15)  -.0052(15)
  C5A  .0250(16)  .0246(16)  .0269(18)  .0008(13)  .0019(13)  -.0033(13)
  C6A  .0298(16)  .0186(15)  .032(2)  .0023(13)  -.0032(13)  -.0037(14)
  C7A  .0264(16)  .0201(15)  .0294(19)  -.0009(13)  -.0008(13)  .0005(13)
  C8A  .0199(14)  .0181(15)  .0287(18)  .0005(12)  -.0003(12)  -.0008(13)
  C9A  .0198(15)  .0199(15)  .0256(17)  .0020(12)  -.0031(12)  -.0003(13)
  C10A  .0278(16)  .0173(15)  .0284(18)  .0008(12)  .0012(13)  .0011(13)
  C11A  .0328(17)  .0189(15)  .0273(18)  .0032(13)  -.0036(13)  .0012(13)
  C12A  .0303(16)  .0166(14)  .0269(18)  .0036(13)  -.0029(13)  -.0013(13)
  C13A  .0233(15)  .0226(16)  .0234(17)  .0006(12)  -.0023(12)  .0027(13)
  C14A  .0202(14)  .0190(15)  .0284(18)  .0001(12)  .0009(12)  .0021(13)
  C15A  .0334(17)  .0228(17)  .0294(19)  .0034(14)  -.0021(13)  .0027(14)
  C16A  .0338(18)  .0254(18)  .033(2)  .0008(14)  -.0015(14)  .0055(14)
  C17A  .0238(16)  .0259(17)  .0253(18)  .0017(13)  .0013(12)  .0025(13)
  C18A  .0262(16)  .0247(16)  .0320(19)  -.0016(13)  -.0002(13)  .0008(14)
  C19A  .0308(17)  .0334(18)  .0310(19)  -.0050(15)  .0030(14)  .0008(15)
  C20A  .0328(17)  .0329(18)  .0224(18)  .0027(14)  -.0025(13)  .0012(14)
  C21A  .048(2)  .0294(18)  .031(2)  .0027(16)  -.0058(16)  -.0040(15)
  C22A  .0391(19)  .037(2)  .031(2)  .0084(16)  .0019(15)  .0009(16)
  C23A  .060(3)  .056(3)  .036(2)  .013(2)  -.0033(19)  .003(2)
  C24A  .068(3)  .068(3)  .030(2)  .010(2)  -.0034(19)  .004(2)
  C25A  .068(3)  .063(3)  .051(3)  .004(3)  -.005(2)  .011(2)
  C26A  .137(6)  .081(4)  .051(4)  .013(4)  -.008(3)  .020(3)
  C27A  .077(3)  .067(3)  .059(3)  .013(3)  .005(3)  .001(3)
  C28A  .150(6)  .063(3)  .046(3)  .017(4)  -.009(3)  .005(3)
  C291  .129(8)  .097(7)  .055(5)  -.021(6)  -.028(5)  -.001(5)
  C292  .17(2)  .038(9)  .065(12)  .026(11)  -.004(12)  -.010(8)
  O1B  .0449(15)  .0388(14)  .0264(14)  -.0043(11)  -.0019(10)  .0029(11)
  C1B  .0269(16)  .0243(16)  .0270(18)  .0005(13)  -.0004(13)  -.0006(13)
  C2B  .0331(17)  .0275(17)  .0277(19)  .0045(14)  .0010(14)  -.0017(14)
  C3B  .0315(17)  .0327(18)  .0239(18)  -.0037(14)  .0001(13)  .0061(14)
  C4B  .0374(19)  .0268(17)  .032(2)  .0042(15)  -.0021(15)  .0032(15)
  C5B  .0275(16)  .0250(17)  .0263(18)  .0025(13)  .0016(13)  .0040(14)
  C6B  .0302(17)  .0196(16)  .032(2)  .0030(13)  .0042(14)  .0042(14)
  C7B  .0227(15)  .0193(15)  .0314(19)  .0004(12)  .0042(13)  -.0002(13)
  C8B  .0225(15)  .0180(15)  .0242(17)  .0010(12)  .0005(12)  -.0004(12)
  C9B  .0187(14)  .0214(15)  .0261(17)  -.0026(12)  .0012(12)  .0021(13)
  C10B  .0219(15)  .0194(15)  .0239(17)  -.0004(12)  .0013(12)  .0001(13)
  C11B  .0346(17)  .0186(15)  .0236(18)  .0029(13)  .0046(13)  -.0014(13)
  C12B  .0340(17)  .0264(17)  .0253(19)  .0028(14)  .0001(14)  .0028(14)
  C13B  .0275(16)  .0237(16)  .0240(17)  .0022(13)  .0002(13)  .0003(13)
  C14B  .0255(15)  .0224(16)  .0273(18)  -.0006(13)  -.0005(12)  -.0017(13)
  C15B  .048(2)  .0270(18)  .029(2)  .0033(16)  -.0015(15)  -.0031(15)
  C16B  .049(2)  .0319(19)  .033(2)  .0012(17)  -.0029(16)  -.0077(16)
  C17B  .0315(17)  .0370(19)  .0228(18)  .0058(15)  -.0007(13)  -.0006(15)
  C18B  .0319(17)  .0293(18)  .0311(19)  -.0010(14)  .0025(14)  .0032(14)
  C19B  .0249(16)  .0317(18)  .0296(19)  -.0040(14)  -.0015(13)  -.0021(15)
  C20B  .0401(19)  .0336(19)  .030(2)  .0049(16)  .0004(15)  .0029(16)
  C21B  .072(3)  .036(2)  .036(2)  .007(2)  .0068(19)  .0082(18)
  C22B  .054(2)  .051(2)  .033(2)  .009(2)  -.0078(17)  .0052(19)
  C23B  .093(4)  .140(6)  .033(3)  -.018(4)  .006(2)  -.019(3)
  C24B  .126(6)  .143(7)  .037(3)  -.014(5)  -.011(3)  -.015(4)
  C25B  .203(9)  .136(7)  .051(4)  -.030(7)  -.007(5)  -.023(5)
  C26B  .252(12)  .133(8)  .103(7)  -.031(9)  -.023(7)  -.006(6)
  C27B  .358(17)  .166(10)  .072(6)  -.072(11)  -.039(8)  -.021(6)
  C28B  .245(13)  .177(11)  .068(6)  -.056(10)  -.021(7)  -.014(6)
  C293  .162(14)  .211(19)  .066(9)  -.027(14)  -.015(8)  .030(10)
  C294  .26(3)  .087(14)  .117(19)  -.039(18)  .041(19)  -.015(13)
  O1W  .0627(19)  .0472(18)  .0503(19)  .0103(16)  .0197(14)  .0125(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
  O1A C3A . 1.435(4) y
  O1A H1A .  .8400 ?
  C1A C2A . 1.528(4) ?
  C1A C10A . 1.554(4) ?
  C1A H1A1 .  .9900 ?
  C1A H1A2 .  .9900 ?
  C2A C3A . 1.519(5) ?
  C2A H2A1 .  .9900 ?
  C2A H2A2 .  .9900 ?
  C3A C4A . 1.527(5) ?
  C3A H3A . 1.0000 ?
  C4A C5A . 1.516(5) ?
  C4A H4A1 .  .9900 ?
  C4A H4A2 .  .9900 ?
  C5A C6A . 1.327(5) y
  C5A C10A . 1.528(4) ?
  C6A C7A . 1.495(5) ?
  C6A H6A .  .9500 ?
  C7A C8A . 1.526(4) ?
  C7A H7A1 .  .9900 ?
  C7A H7A2 .  .9900 ?
  C8A C14A . 1.520(5) ?
  C8A C9A . 1.541(4) ?
  C8A H8A . 1.0000 ?
  C9A C11A . 1.539(4) ?
  C9A C10A . 1.552(4) ?
  C9A H9A . 1.0000 ?
  C10A C19A . 1.544(4) ?
  C11A C12A . 1.532(5) ?
  C11A H11A .  .9900 ?
  C11A H11B .  .9900 ?
  C12A C13A . 1.536(4) ?
  C12A H12A .  .9900 ?
  C12A H12B .  .9900 ?
  C13A C18A . 1.537(4) ?
  C13A C14A . 1.541(4) ?
  C13A C17A . 1.549(4) ?
  C14A C15A . 1.534(4) ?
  C14A H14A . 1.0000 ?
  C15A C16A . 1.533(5) ?
  C15A H15A .  .9900 ?
  C15A H15B .  .9900 ?
  C16A C17A . 1.548(4) ?
  C16A H16A .  .9900 ?
  C16A H16B .  .9900 ?
  C17A C20A . 1.548(5) ?
  C17A H17A . 1.0000 ?
  C18A H18A .  .9800 ?
  C18A H18B .  .9800 ?
  C18A H18C .  .9800 ?
  C19A H19A .  .9800 ?
  C19A H19B .  .9800 ?
  C19A H19C .  .9800 ?
  C20A C22A . 1.515(5) ?
  C20A C21A . 1.532(5) ?
  C20A H20A . 1.0000 ?
  C21A H21A .  .9800 ?
  C21A H21B .  .9800 ?
  C21A H21C .  .9800 ?
  C22A C23A . 1.336(5) y
  C22A H22A .  .9500 ?
  C23A C24A . 1.512(6) ?
  C23A H23A .  .9500 ?
  C24A C28A . 1.496(8) ?
  C24A C25A . 1.553(7) ?
  C24A H24A . 1.0000 ?
  C25A C27A . 1.498(7) ?
  C25A C26A . 1.519(7) ?
  C25A H25A . 1.0000 ?
  C26A H26A .  .9800 ?
  C26A H26B .  .9800 ?
  C26A H26C .  .9800 ?
  C27A H27A .  .9800 ?
  C27A H27B .  .9800 ?
  C27A H27C .  .9800 ?
  C28A C292 . 1.55(2) ?
  C28A C291 . 1.606(11) ?
  C28A H28A .  .980 ?
  C28A H28B .  .988 ?
  C28A H28C .  .992 ?
  C28A H28D .  .995 ?
  C291 H29A .  .9800 ?
  C291 H29B .  .9800 ?
  C291 H29C .  .9800 ?
  C292 H29D .  .9800 ?
  C292 H29E .  .9800 ?
  C292 H29F .  .9800 ?
  O1B C3B . 1.430(4) y
  O1B H1B .  .8400 ?
  C1B C2B . 1.534(4) ?
  C1B C10B . 1.549(4) ?
  C1B H1B1 .  .9900 ?
  C1B H1B2 .  .9900 ?
  C2B C3B . 1.512(5) ?
  C2B H2B1 .  .9900 ?
  C2B H2B2 .  .9900 ?
  C3B C4B . 1.519(5) ?
  C3B H3B . 1.0000 ?
  C4B C5B . 1.523(5) ?
  C4B H4B1 .  .9900 ?
  C4B H4B2 .  .9900 ?
  C5B C6B . 1.329(5) y
  C5B C10B . 1.534(4) ?
  C6B C7B . 1.492(5) ?
  C6B H6B .  .9500 ?
  C7B C8B . 1.529(4) ?
  C7B H7B1 .  .9900 ?
  C7B H7B2 .  .9900 ?
  C8B C14B . 1.515(4) ?
  C8B C9B . 1.549(4) ?
  C8B H8B . 1.0000 ?
  C9B C11B . 1.534(4) ?
  C9B C10B . 1.554(4) ?
  C9B H9B . 1.0000 ?
  C10B C19B . 1.543(4) ?
  C11B C12B . 1.539(5) ?
  C11B H11C .  .9900 ?
  C11B H11D .  .9900 ?
  C12B C13B . 1.524(5) ?
  C12B H12C .  .9900 ?
  C12B H12D .  .9900 ?
  C13B C18B . 1.529(4) ?
  C13B C14B . 1.548(5) ?
  C13B C17B . 1.561(5) ?
  C14B C15B . 1.521(5) ?
  C14B H14B . 1.0000 ?
  C15B C16B . 1.544(5) ?
  C15B H15C .  .9900 ?
  C15B H15D .  .9900 ?
  C16B C17B . 1.556(5) ?
  C16B H16C .  .9900 ?
  C16B H16D .  .9900 ?
  C17B C20B . 1.543(5) ?
  C17B H17B . 1.0000 ?
  C18B H18D .  .9800 ?
  C18B H18E .  .9800 ?
  C18B H18F .  .9800 ?
  C19B H19D .  .9800 ?
  C19B H19E .  .9800 ?
  C19B H19F .  .9800 ?
  C20B C22B . 1.498(5) ?
  C20B C21B . 1.532(6) ?
  C20B H20B . 1.0000 ?
  C21B H21D .  .9800 ?
  C21B H21E .  .9800 ?
  C21B H21F .  .9800 ?
  C22B C23B . 1.334(6) y
  C22B H22B .  .9500 ?
  C23B C24B . 1.537(8) ?
  C23B H23B .  .9500 ?
  C24B C28B . 1.483(13) ?
  C24B C25B . 1.582(12) ?
  C24B H24B . 1.0000 ?
  C25B C27B . 1.490(11) ?
  C25B C26B . 1.598(13) ?
  C25B H25B . 1.0000 ?
  C26B H26D .  .9800 ?
  C26B H26E .  .9800 ?
  C26B H26F .  .9800 ?
  C27B H27D .  .9800 ?
  C27B H27E .  .9800 ?
  C27B H27F .  .9800 ?
  C28B C293 . 1.570(16) ?
  C28B C294 . 1.63(3) ?
  C28B H28E .  .955 ?
  C28B H28F .  .971 ?
  C28B H28G . 1.000 ?
  C28B H28H . 1.028 ?
  C293 H29G .  .9800 ?
  C293 H29H .  .9800 ?
  C293 H29I .  .9800 ?
  C294 H29J .  .9800 ?
  C294 H29K .  .9800 ?
  C294 H29L .  .9800 ?
  O1W H1W .  .85(6) ?
  O1W H2W .  .85(5) ?