data_2008387
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  599
_journal_page_last  601
_publ_section_title
;
Methyl 4\b-bromo-7\a-cathyloxy-3-oxo-5\b-cholanoate
;
loop_
_publ_author_name
  'H\'ector Novoa de Armas'
  'Norbert M. Blaton'
  'Oswald M. Peeters'
  'Camiel J. De Ranter'
  'Ram\'on Pom\'es Hern\'andez'
  'Francisco Coll Manchado'
  'Roxana P\'erez Gil'
_chemical_formula_moiety  'C28 H43 Br O6'
_chemical_formula_sum  'C28 H43 Br O6'
_chemical_formula_weight  555.55
_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,y+1/2,-z+1/2'
  'x+1/2,-y+1/2,-z'
_cell_length_a  7.7585(5)
_cell_length_b  15.6060(10)
_cell_length_c  22.8759(9)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2769.8(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.3322
_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_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Br 0.14250(10)
  0.38889(5) 0.73081(3) 0.0992(3) Uani . . . Br
  C7 0.1331(7) 0.2032(3) 0.8639(2) 0.0612(14) Uani . . . C
  O1 0.5174(7) 0.4252(3) 0.7201(2) 0.0929(15) Uani . . . O
  C10 0.4372(6) 0.3192(3) 0.8835(2) 0.0545(13) Uani . . . C
  C17 0.4433(7) -0.0529(3) 0.9264(2) 0.0578(14) Uani . . . C
  O4 0.1605(4) 0.1694(2) 0.80450(10)
  0.0632(10) Uani . . . O
  C20 0.5385(8) -0.1170(3) 0.9665(2) 0.0673(16) Uani . . . C
  C12 0.6231(6) 0.0878(3) 0.9187(2) 0.0583(14) Uani . . . C
  C14 0.3125(6) 0.0772(3) 0.8977(2) 0.0546(15) Uani . . . C
  C4 0.3253(7) 0.3391(3) 0.7781(2) 0.0656(17) Uani . . . C
  C3 0.4981(8) 0.3773(3) 0.7612(2) 0.0686(16) Uani . . . C
  C8 0.2866(6) 0.1740(3) 0.8999(2) 0.0542(14) Uani . . . C
  C6 0.1183(7) 0.3006(3) 0.8609(2) 0.0625(16) Uani . . . C
  O5 -0.1260(6) 0.1643(3) 0.7881(2) 0.0917(17) Uani . . . O
  C11 0.6066(6) 0.1860(3) 0.9183(2) 0.0605(15) Uani . . . C
  C9 0.4549(6) 0.2196(3) 0.8823(2) 0.0511(12) Uani . . . C
  C13 0.4578(6) 0.0446(3) 0.9382(2) 0.0538(13) Uani . . . C
  C1 0.6003(7) 0.3636(3) 0.8622(2) 0.0642(15) Uani . . . C
  C5 0.2835(6) 0.3463(3) 0.8441(2) 0.0597(14) Uani . . . C
  C16 0.2461(7) -0.0693(3) 0.9237(3) 0.0714(18) Uani . . . C
  C2 0.6460(8) 0.3485(3) 0.7984(2) 0.0726(15) Uani . . . C
  O6 0.0744(6) 0.1347(4) 0.7198(2) 0.1019(18) Uani . . . O
  C15 0.1587(7) 0.0181(3) 0.9107(2) 0.0708(17) Uani . . . C
  C26 0.0195(7) 0.1576(3) 0.7728(3) 0.0699(18) Uani . . . C
  C22 0.5060(10) -0.2103(3) 0.9477(2) 0.0796(19) Uani . . . C
  C23 0.5667(12) -0.2294(3) 0.8866(3) 0.104(3)  Uani . . . C
  O3 0.5238(7) -0.3254(2) 0.8106(2) 0.0887(16) Uani . . . O
  O2 0.5551(11) -0.3814(3) 0.8979(2) 0.141(3)  Uani . . . O
  C24 0.5459(10) -0.3206(3) 0.8673(3) 0.086(2)  Uani . . . C
  C27 -0.0636(14) 0.1212(9) 0.6764(4) 0.172(6)  Uani . . . C
  C19 0.4049(8) 0.3521(3) 0.9460(2) 0.0700(18) Uani . . . C
  C18 0.4184(8) 0.0627(3) 1.0037(2) 0.0680(17) Uani . . . C
  C21 0.7306(9) -0.0990(4) 0.9711(3) 0.095(3)  Uani . . . C
  C25 0.5162(10) -0.4096(3) 0.7857(3) 0.092(2)  Uani . . . C
  C28A -0.076(3)  0.1846(11) 0.6341(8) 0.119(5)  Uiso . 0.5 . C
  C28B -0.012(3)  0.0850(15) 0.6324(10) 0.156(8)  Uiso . 0.5 . C
  H7 0.02696 0.17902 0.88033 0.0735 Uiso calc . . H
  H17 0.48759 -0.06243 0.88682 0.0693 Uiso calc . . H
  H20 0.49007 -0.11036 1.00583 0.0876 Uiso calc . . H
  H12A 0.65271 0.06813 0.87980 0.0759 Uiso calc . . H
  H12B 0.71585 0.07144 0.94489 0.0759 Uiso calc . . H
  H14 0.34911 0.06382 0.85770 0.0655 Uiso calc . . H
  H4 0.33008 0.27791 0.76858 0.0787 Uiso calc . . H
  H8 0.26295 0.18923 0.94063 0.0650 Uiso calc . . H
  H6A 0.02972 0.31530 0.83273 0.0813 Uiso calc . . H
  H6B 0.08104 0.32162 0.89876 0.0813 Uiso calc . . H
  H11A 0.59408 0.20594 0.95821 0.0787 Uiso calc . . H
  H11B 0.71231 0.21028 0.90282 0.0787 Uiso calc . . H
  H9 0.47789 0.20375 0.84155 0.0614 Uiso calc . . H
  H1A 0.58734 0.42480 0.86835 0.0834 Uiso calc . . H
  H1B 0.69601 0.34451 0.88614 0.0834 Uiso calc . . H
  H5 0.26380 0.40725 0.85185 0.0717 Uiso calc . . H
  H16A 0.20533 -0.09218 0.96060 0.0929 Uiso calc . . H
  H16B 0.21954 -0.11019 0.89303 0.0929 Uiso calc . . H
  H2A 0.74891 0.38054 0.78828 0.0944 Uiso calc . . H
  H2B 0.66847 0.28817 0.79182 0.0944 Uiso calc . . H
  H15A 0.08219 0.01407 0.87730 0.0921 Uiso calc . . H
  H15B 0.09392 0.03830 0.94426 0.0921 Uiso calc . . H
  H22A 0.56450 -0.24831 0.97471 0.1035 Uiso calc . . H
  H22B 0.38349 -0.22206 0.95017 0.1035 Uiso calc . . H
  H23A 0.50400 -0.19288 0.85970 0.1348 Uiso calc . . H
  H23B 0.68770 -0.21422 0.88383 0.1348 Uiso calc . . H
  H27A -0.04406 0.06671 0.65712 0.2237 Uiso calc . . H
  H27B -0.17284 0.11735 0.69687 0.2237 Uiso calc . . H
  H19A 0.50300 0.33924 0.97008 0.0910 Uiso calc . . H
  H19B 0.30454 0.32468 0.96189 0.0910 Uiso calc . . H
  H19C 0.38719 0.41300 0.94515 0.0910 Uiso calc . . H
  H18A 0.51622 0.04682 1.02701 0.0884 Uiso calc . . H
  H18B 0.31991 0.02987 1.01561 0.0884 Uiso calc . . H
  H18C 0.39491 0.12262 1.00886 0.0884 Uiso calc . . H
  H21A 0.77705 -0.08958 0.93275 0.1233 Uiso calc . . H
  H21B 0.78719 -0.14716 0.98880 0.1233 Uiso calc . . H
  H21C 0.74880 -0.04891 0.99468 0.1233 Uiso calc . . H
  H25A 0.63104 -0.43073 0.77976 0.1200 Uiso calc . . H
  H25B 0.45701 -0.40720 0.74886 0.1200 Uiso calc . . H
  H25C 0.45540 -0.44714 0.81174 0.1200 Uiso calc . . 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
  Br 0.1030(5) 0.1194(5) 0.0751(4) 0.0365(4) -0.0184(4) 0.0064(4)
  C7 0.051(3)  0.065(2)  0.067(2)  0.011(2)  -0.004(2)  -0.007(2)
  O1 0.127(4)  0.090(2)  0.0620(19) -0.017(3)  -0.002(2)  0.0124(18)
  C10 0.057(3)  0.053(2)  0.053(2)  0.007(2)  -0.004(2)  -0.0046(18)
  C17 0.064(3)  0.054(2)  0.056(2)  0.002(2)  -0.002(2)  0.0029(18)
  O4 0.0509(18) 0.0719(18) 0.0668(17) 0.0068(16) -0.0117(16) -0.0153(15)
  C20 0.080(4)  0.055(2)  0.067(3)  0.006(3)  0.003(3)  0.010(2)
  C12 0.055(3)  0.058(2)  0.063(2)  0.008(2)  -0.006(2)  0.0017(19)
  C14 0.055(3)  0.053(2)  0.056(2)  0.002(2)  0.001(2)  -0.0019(18)
  C4 0.076(3)  0.063(2)  0.058(2)  0.008(2)  -0.003(2)  -0.007(2)
  C3 0.090(4)  0.057(2)  0.059(3)  0.003(3)  0.005(3)  -0.004(2)
  C8 0.049(3)  0.059(2)  0.054(2)  0.005(2)  -0.0004(19) -0.0059(18)
  C6 0.058(3)  0.065(2)  0.065(2)  0.014(2)  -0.002(2)  -0.010(2)
  O5 0.057(3)  0.108(3)  0.111(3)  0.002(2)  -0.022(2)  -0.009(3)
  C11 0.053(3)  0.061(2)  0.068(3)  -0.003(2)  -0.010(2)  0.008(2)
  C9 0.049(3)  0.053(2)  0.051(2)  0.003(2)  0.0014(19) -0.0017(16)
  C13 0.052(3)  0.054(2)  0.056(2)  0.005(2)  0.001(2)  -0.0028(17)
  C1 0.063(3)  0.057(2)  0.073(3)  -0.000(2)  -0.005(2)  0.002(2)
  C5 0.061(3)  0.056(2)  0.062(2)  0.013(2)  -0.000(2)  -0.0073(19)
  C16 0.066(3)  0.066(3)  0.082(3)  -0.009(3)  -0.002(3)  0.000(3)
  C2 0.067(3)  0.068(3)  0.083(3)  0.006(3)  0.008(3)  0.011(2)
  O6 0.076(3)  0.145(4)  0.084(3)  0.002(3)  -0.028(2)  -0.028(3)
  C15 0.057(3)  0.069(3)  0.086(3)  -0.001(3)  0.001(3)  -0.005(3)
  C26 0.054(4)  0.076(3)  0.080(3)  0.007(2)  -0.018(3)  -0.007(3)
  C22 0.102(5)  0.061(3)  0.077(3)  0.000(3)  0.012(3)  0.017(2)
  C23 0.156(7)  0.053(3)  0.102(4)  -0.007(4)  0.047(5)  -0.001(3)
  O3 0.113(3)  0.0582(17) 0.095(3)  0.003(2)  0.014(3)  0.0090(18)
  O2 0.267(8)  0.0594(19) 0.097(3)  0.002(4)  0.029(4)  0.014(2)
  C24 0.106(5)  0.057(3)  0.096(4)  0.006(3)  0.028(4)  0.013(3)
  C27 0.130(7) 0.266(13) 0.120(6) 0.010(10) -0.065(6) -0.064(9)
  C19 0.088(4)  0.065(3)  0.058(2)  0.006(3)  -0.003(3)  -0.010(2)
  C18 0.080(4)  0.070(3)  0.054(2)  0.004(3)  0.002(2)  -0.004(2)
  C21 0.096(5)  0.069(3)  0.120(5)  0.009(3)  -0.037(4)  0.021(3)
  C25 0.099(5)  0.063(3)  0.114(5)  -0.002(3)  0.009(4)  -0.004(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Br C4 . . 1.946(5) yes
  O1 C3 . . 1.212(6) yes
  O2 C24 . . 1.181(7) yes
  O3 C24 . . 1.311(8) yes
  O3 C25 . . 1.433(6) yes
  O4 C7 . . 1.473(6) yes
  O4 C26 . . 1.325(7) yes
  O5 C26 . . 1.186(7) yes
  O6 C26 . . 1.334(8) yes
  O6 C27 . . 1.475(11) yes
  C1 C2 . . 1.520(7) no
  C1 C10 . . 1.523(7) no
  C28B C27 . . 1.22(3) no
  C28B C28A . . 1.63(3) no
  C2 C3 . . 1.497(8) no
  C3 C4 . . 1.517(8) no
  C4 C5 . . 1.549(6) no
  C5 C6 . . 1.516(7) no
  C5 C10 . . 1.553(6) no
  C6 C7 . . 1.526(7) no
  C7 C8 . . 1.517(7) no
  C8 C9 . . 1.541(7) no
  C8 C14 . . 1.525(7) no
  C9 C10 . . 1.561(7) no
  C9 C11 . . 1.530(6) no
  C10 C19 . . 1.542(6) no
  C11 C12 . . 1.538(7) no
  C12 C13 . . 1.516(7) no
  C13 C14 . . 1.546(6) no
  C13 C17 . . 1.551(7) no
  C13 C18 . . 1.554(6) no
  C14 C15 . . 1.537(7) no
  C15 C16 . . 1.552(7) no
  C16 C17 . . 1.552(8) no
  C17 C20 . . 1.544(7) no
  C20 C21 . . 1.520(9) no
  C20 C22 . . 1.539(7) no
  C22 C23 . . 1.505(9) no
  C23 C24 . . 1.499(7) no
  C27 C28A . . 1.39(2) no
  C1 H1A . . 0.9706 no
  C1 H1B . . 0.9696 no
  C28B H27A . . 0.6805 no
  C2 H2A . . 0.9701 no
  C2 H2B . . 0.9693 no
  C4 H4 . . 0.9801 no
  C5 H5 . . 0.9795 no
  C6 H6A . . 0.9696 no
  C6 H6B . . 0.9702 no
  C7 H7 . . 0.9807 no
  C8 H8 . . 0.9800 no
  C9 H9 . . 0.9799 no
  C11 H11A . . 0.9694 no
  C11 H11B . . 0.9704 no
  C12 H12A . . 0.9690 no
  C12 H12B . . 0.9705 no
  C14 H14 . . 0.9802 no
  C15 H15A . . 0.9696 no
  C15 H15B . . 0.9702 no
  C16 H16A . . 0.9696 no
  C16 H16B . . 0.9705 no
  C17 H17 . . 0.9796 no
  C18 H18A . . 0.9597 no
  C18 H18B . . 0.9602 no
  C18 H18C . . 0.9602 no
  C19 H19A . . 0.9594 no
  C19 H19B . . 0.9591 no
  C19 H19C . . 0.9605 no
  C20 H20 . . 0.9805 no
  C21 H21A . . 0.9598 no
  C21 H21B . . 0.9600 no
  C21 H21C . . 0.9602 no
  C22 H22A . . 0.9693 no
  C22 H22B . . 0.9697 no
  C23 H23A . . 0.9696 no
  C23 H23B . . 0.9703 no
  C25 H25A . . 0.9597 no
  C25 H25B . . 0.9605 no
  C25 H25C . . 0.9595 no
  C27 H27A . . 0.9699 no
  C27 H27B . . 0.9702 no