#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011258.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_2011258
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e352
_journal_page_last  e352
_publ_section_title
;
N-Benzyl-4-methyl-N-[(3aR*,4R*,7aR*)-6,6,7a-trimethylperhydroinden-4-
yl]benzenesulfonamide
;
loop_
_publ_author_name
  'Hollmann, Christoph'
  'Sch\"urmann, Markus'
  'Preut, Hans'
  'Eilbracht, Peter'
_chemical_formula_sum  'C26 H35 N O2 S'
_chemical_formula_weight  425.61
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  9.3965(2)
_cell_length_b  10.5437(3)
_cell_length_c  13.2813(4)
_cell_angle_alpha  109.6116(16)
_cell_angle_beta  90.009(2)
_cell_angle_gamma  103.902(2)
_cell_volume  1198.48(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  291.0(10)
_exptl_crystal_density_diffrn  1.179
_diffrn_ambient_temperature  291.0(10)
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
  S1  .97632(4)  .72220(4)  .16808(3)  .04853(16) Uani d . 1 . . S
  O1 1.06036(12)  .63284(13)  .10469(9)  .0618(3) Uani d . 1 . . O
  O2 1.04502(12)  .83254(12)  .26418(9)  .0612(3) Uani d . 1 . . O
  N1  .83376(13)  .62486(12)  .19873(10)  .0459(3) Uani d . 1 . . N
  C1  .4754(3)  .8308(2)  .28181(19)  .0748(6) Uani d . 1 . . C
  H1A  .567(3)  .910(2)  .3082(17)  .093(7) Uiso d . 1 . . H
  H1B  .392(3)  .870(2)  .3094(17)  .095(7) Uiso d . 1 . . H
  C2  .4740(3)  .7697(3)  .1619(2)  .0854(7) Uani d . 1 . . C
  H2A  .370(3)  .744(3)  .131(2)  .129(9) Uiso d . 1 . . H
  H2B  .542(4)  .829(3)  .129(3)  .160(12) Uiso d . 1 . . H
  C3  .5231(2)  .6350(3)  .13749(16)  .0699(5) Uani d . 1 . . C
  H3A  .603(2)  .634(2)  .0908(16)  .084(6) Uiso d . 1 . . H
  H3B  .430(3)  .537(2)  .1003(18)  .102(7) Uiso d . 1 . . H
  C3A  .57458(17)  .63101(18)  .24445(13)  .0505(4) Uani d . 1 . . C
  H3AA  .5517(16)  .5341(18)  .2433(12)  .049(4) Uiso d . 1 . . H
  C4  .73978(16)  .69718(17)  .27638(12)  .0421(3) Uani d . 1 . . C
  H4  .7585(15)  .7880(16)  .2698(11)  .039(4) Uiso d . 1 . . H
  C5  .7813(2)  .7121(2)  .39118(13)  .0541(4) Uani d . 1 . . C
  H5A  .7545(19)  .622(2)  .3961(13)  .061(5) Uiso d . 1 . . H
  H5B  .8909(19)  .7469(17)  .4152(12)  .053(4) Uiso d . 1 . . H
  C6  .70714(18)  .8120(2)  .47333(13)  .0605(5) Uani d . 1 . . C
  C7  .5401(2)  .7586(2)  .44260(15)  .0672(5) Uani d . 1 . . C
  H7A  .489(2)  .836(2)  .4892(15)  .075(5) Uiso d . 1 . . H
  H7B  .506(3)  .666(3)  .4655(18)  .105(7) Uiso d . 1 . . H
  C7A  .48096(17)  .71261(18)  .32495(14)  .0569(4) Uani d . 1 . . C
  C8  .7693(3)  .9629(2)  .4771(2)  .0795(6) Uani d . 1 . . C
  H8A  .866(3)  .994(3)  .515(2)  .131(10) Uiso d . 1 . . H
  H8B  .717(2) 1.032(3)  .5270(19)  .099(7) Uiso d . 1 . . H
  H8C  .769(3)  .970(3)  .395(3)  .142(10) Uiso d . 1 . . H
  C9  .7390(3)  .8095(4)  .58442(18)  .0905(7) Uani d . 1 . . C
  H9A  .691(3)  .871(3)  .640(2)  .108(8) Uiso d . 1 . . H
  H9B  .690(2)  .707(2)  .5803(15)  .073(6) Uiso d . 1 . . H
  H9C  .854(3)  .847(3)  .601(2)  .116(8) Uiso d . 1 . . H
  C10  .3231(2)  .6199(3)  .3118(2)  .0845(7) Uani d . 1 . . C
  H10A  .285(2)  .595(2)  .2259(18)  .088(6) Uiso d . 1 . . H
  H10B  .332(3)  .531(3)  .3350(19)  .110(8) Uiso d . 1 . . H
  H10C  .265(3)  .670(3)  .364(2)  .128(9) Uiso d . 1 . . H
  C11  .90549(16)  .79953(16)  .08717(12)  .0482(4) Uani d . 1 . . C
  C12  .8562(2)  .7225(2)  -.01941(14)  .0609(5) Uani d . 1 . . C
  H12  .8596(17)  .6267(19)  -.0494(13)  .055(5) Uiso d . 1 . . H
  C13  .7921(2)  .7817(2)  -.07940(18)  .0727(6) Uani d . 1 . . C
  H13  .764(2)  .736(2)  -.1512(18)  .083(6) Uiso d . 1 . . H
  C14  .7768(2)  .9159(2)  -.03698(17)  .0667(5) Uani d . 1 . . C
  C15  .8293(2)  .9915(2)  .06906(18)  .0682(5) Uani d . 1 . . C
  H15  .8218(19) 1.081(2)  .0985(14)  .066(5) Uiso d . 1 . . H
  C16  .8932(2)  .93484(19)  .13092(16)  .0590(4) Uani d . 1 . . C
  H16  .9303(17)  .9868(18)  .2063(15)  .055(5) Uiso d . 1 . . H
  C17  .7039(4)  .9782(4)  -.1027(3)  .1019(9) Uani d . 1 . . C
  H17A  .738(4) 1.083(4)  -.075(3)  .149(12) Uiso d . 1 . . H
  H17B  .611(4)  .978(3)  -.089(2)  .135(11) Uiso d . 1 . . H
  H17C  .746(3)  .978(3)  -.164(3)  .141(12) Uiso d . 1 . . H
  C21  .80339(19)  .39685(16)  .22066(14)  .0561(4) Uani d . 1 . . C
  C22  .6842(3)  .3001(2)  .2344(2)  .0826(7) Uani d . 1 . . C
  H22  .599(3)  .285(2)  .1897(18)  .089(8) Uiso d . 1 . . H
  C23  .6956(5)  .2342(3)  .3060(3)  .1183(11) Uani d . 1 . . C
  H23  .606(3)  .169(3)  .309(2)  .132(10) Uiso d . 1 . . H
  C24  .8240(6)  .2628(4)  .3639(3)  .1281(14) Uani d . 1 . . C
  H24  .837(3)  .225(3)  .411(2)  .138(11) Uiso d . 1 . . H
  C25  .9444(4)  .3572(4)  .3514(3)  .1108(9) Uani d . 1 . . C
  H25 1.024(3)  .387(3)  .392(2)  .112(11) Uiso d . 1 . . H
  C26  .9339(3)  .4236(2)  .28023(19)  .0781(6) Uani d . 1 . . C
  H26 1.010(3)  .483(3)  .2678(19)  .099(8) Uiso d . 1 . . H
  C27  .7918(2)  .47321(17)  .14481(14)  .0534(4) Uani d . 1 . . C
  H27A  .8565(18)  .4509(18)  .0897(14)  .057(5) Uiso d . 1 . . H
  H27B  .689(2)  .4430(17)  .1108(13)  .056(5) 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
  S1  .0440(2)  .0505(3)  .0478(3)  .01175(18)  .00793(17)  .01307(19)
  O1  .0535(6)  .0687(8)  .0658(7)  .0245(6)  .0199(6)  .0203(6)
  O2  .0544(6)  .0618(7)  .0537(7)  .0031(6)  -.0020(5)  .0108(6)
  N1  .0499(7)  .0400(7)  .0466(7)  .0149(6)  .0135(6)  .0112(6)
  C1  .0676(13)  .0782(14)  .0862(16)  .0354(12)  .0038(11)  .0265(12)
  C2  .0763(14)  .1122(19)  .0866(17)  .0376(14)  .0080(13)  .0491(15)
  C3  .0564(11)  .0932(15)  .0540(11)  .0190(11)  .0015(9)  .0177(10)
  C3A  .0474(9)  .0484(10)  .0512(10)  .0138(8)  .0039(7)  .0104(8)
  C4  .0433(8)  .0413(9)  .0416(8)  .0152(7)  .0063(6)  .0112(7)
  C5  .0567(11)  .0646(12)  .0464(10)  .0268(9)  .0082(8)  .0181(8)
  C6  .0586(10)  .0752(12)  .0457(9)  .0244(9)  .0058(8)  .0133(9)
  C7  .0606(11)  .0803(13)  .0555(11)  .0226(10)  .0162(9)  .0137(10)
  C7A  .0419(8)  .0627(11)  .0621(10)  .0175(8)  .0086(8)  .0137(9)
  C8  .0778(14)  .0637(13)  .0763(15)  .0180(12)  .0037(12)  -.0023(11)
  C9  .0959(18)  .122(2)  .0495(12)  .0383(18)  .0092(12)  .0177(13)
  C10  .0521(11)  .1027(18)  .0877(17)  .0144(11)  .0177(11)  .0228(15)
  C11  .0480(8)  .0456(9)  .0475(9)  .0081(7)  .0099(7)  .0145(7)
  C12  .0705(11)  .0542(11)  .0526(11)  .0113(9)  .0054(9)  .0148(9)
  C13  .0800(13)  .0802(15)  .0530(12)  .0105(11)  -.0026(10)  .0237(11)
  C14  .0611(11)  .0771(13)  .0752(13)  .0162(10)  .0135(10)  .0440(12)
  C15  .0755(12)  .0556(12)  .0824(15)  .0236(10)  .0219(11)  .0302(11)
  C16  .0685(11)  .0503(10)  .0558(11)  .0131(9)  .0116(9)  .0169(9)
  C17  .0863(18)  .131(3)  .124(2)  .0329(18)  .0122(18)  .086(2)
  C21  .0582(10)  .0390(9)  .0711(11)  .0192(8)  .0240(9)  .0143(8)
  C22  .0796(15)  .0508(11)  .1142(18)  .0130(11)  .0368(14)  .0271(13)
  C23  .144(3)  .0729(17)  .156(3)  .032(2)  .081(3)  .060(2)
  C24  .204(4)  .104(2)  .131(3)  .082(3)  .074(3)  .079(2)
  C25  .133(3)  .106(2)  .127(2)  .057(2)  .012(2)  .063(2)
  C26  .0730(14)  .0725(13)  .1066(17)  .0278(11)  .0153(12)  .0475(13)
  C27  .0519(10)  .0437(9)  .0555(10)  .0138(8)  .0103(9)  .0044(8)
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
  S1 O2 . 1.4288(12) ?
  S1 O1 . 1.4302(12) ?
  S1 N1 . 1.6227(12) ?
  S1 C11 . 1.7639(17) ?
  N1 C27 . 1.467(2) ?
  N1 C4 . 1.4902(18) ?
  C1 C2 . 1.503(3) ?
  C1 C7A . 1.548(3) ?
  C1 H1A . 1.01(2) ?
  C1 H1B .  .99(2) ?
  C2 C3 . 1.530(3) ?
  C2 H2A . 1.00(3) ?
  C2 H2B .  .99(3) ?
  C3 C3A . 1.518(3) ?
  C3 H3A .  .97(2) ?
  C3 H3B . 1.14(2) ?
  C3A C4 . 1.535(2) ?
  C3A C7A . 1.550(2) ?
  C3A H3AA .  .987(16) ?
  C4 C5 . 1.520(2) ?
  C4 H4 .  .964(15) ?
  C5 C6 . 1.539(2) ?
  C5 H5A .  .950(19) ?
  C5 H5B . 1.018(17) ?
  C6 C9 . 1.516(3) ?
  C6 C7 . 1.539(3) ?
  C6 C8 . 1.541(3) ?
  C7 C7A . 1.532(3) ?
  C7 H7A . 1.06(2) ?
  C7 H7B . 1.09(3) ?
  C7A C10 . 1.541(3) ?
  C8 H8A .  .97(3) ?
  C8 H8B . 1.03(3) ?
  C8 H8C . 1.12(3) ?
  C9 H9A . 1.00(3) ?
  C9 H9B . 1.05(2) ?
  C9 H9C . 1.06(3) ?
  C10 H10A . 1.12(2) ?
  C10 H10B . 1.11(3) ?
  C10 H10C .  .98(3) ?
  C11 C16 . 1.382(2) ?
  C11 C12 . 1.388(2) ?
  C12 C13 . 1.379(3) ?
  C12 H12 .  .961(18) ?
  C13 C14 . 1.380(3) ?
  C13 H13 .  .92(2) ?
  C14 C15 . 1.385(3) ?
  C14 C17 . 1.504(3) ?
  C15 C16 . 1.376(3) ?
  C15 H15 .  .91(2) ?
  C16 H16 .  .982(18) ?
  C17 H17A . 1.01(4) ?
  C17 H17B .  .90(3) ?
  C17 H17C .  .91(3) ?
  C21 C26 . 1.376(3) ?
  C21 C22 . 1.380(3) ?
  C21 C27 . 1.504(2) ?
  C22 C23 . 1.370(5) ?
  C22 H22 .  .95(2) ?
  C23 C24 . 1.345(5) ?
  C23 H23 .  .96(3) ?
  C24 C25 . 1.367(5) ?
  C24 H24 .  .87(3) ?
  C25 C26 . 1.368(4) ?
  C25 H25 .  .85(3) ?
  C26 H26 .  .89(2) ?
  C27 H27A .  .955(17) ?
  C27 H27B .  .997(17) ?