#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202447.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_2202447
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1888
_journal_page_last  o1890
_publ_section_title
;
Beclomethasone dipropionate ethanol disolvate
;
loop_
_publ_author_name
  'Philip J. Kuehl'
  'Carducci, Michael D.'
  'Paul B. Myrdal'
_chemical_name_common  'Beclomethasone Dipropionate (BDP)'
_chemical_formula_moiety  'C28 H37 Cl O7, 2C2 H6 O'
_chemical_formula_sum  'C32 H49 Cl O9'
_chemical_formula_analytical  'C28 H37 O7 Cl'
_chemical_formula_iupac  'C28 H37 Cl O7, 2C2 H6 O'
_chemical_formula_weight  613.16
_chemical_melting_point  212
_symmetry_cell_setting  Trigonal
_symmetry_space_group_name_H-M  'P 31 2 1'
_symmetry_space_group_name_Hall  'P 31 2"'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z+1/3'
  '-x+y, -x, z+2/3'
  'y, x, -z'
  'x-y, -y, -z+2/3'
  '-x, -x+y, -z+1/3'
_cell_length_a  13.4869(10)
_cell_length_b  13.4869(10)
_cell_length_c  31.046(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  4890.6(8)
_cell_formula_units_Z  6
_cell_measurement_temperature  170(2)
_exptl_crystal_density_diffrn  1.249
_diffrn_ambient_temperature  170(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
  Cl1 0.89232(7) 0.43046(7) 0.12746(3) 0.0283(2) Uani d . 1 . . Cl
  O1 1.2535(2) 0.6979(2) 0.05115(9) 0.0489(7) Uani d . 1 . . O
  C1 1.1490(3) 0.6415(3) 0.05108(11) 0.0337(9) Uani d . 1 . . C
  O2 0.68260(18) 0.50289(19) 0.06488(7) 0.0297(6) Uani d . 1 . . O
  H2A 0.6494 0.5367 0.0747 0.045 Uiso calc R 1 . . H
  C2 1.0766(3) 0.6892(3) 0.06367(11) 0.0340(9) Uani d . 1 . . C
  H2B 1.1116 0.7665 0.0730 0.041 Uiso calc R 1 . . H
  O3 0.55391(17) 0.19436(17) 0.18353(6) 0.0216(5) Uani d . 1 . . O
  C3 0.9627(3) 0.6264(3) 0.06231(11) 0.0311(9) Uani d . 1 . . C
  H3A 0.9201 0.6603 0.0726 0.037 Uiso calc R 1 . . H
  O4 0.4203(2) 0.0338(2) 0.21608(7) 0.0306(6) Uani d . 1 . . O
  C4 0.8983(3) 0.5078(3) 0.04594(10) 0.0240(8) Uani d . 1 . . C
  O5 0.29414(19) 0.10692(19) 0.12864(8) 0.0341(6) Uani d . 1 . . O
  C5 0.9744(3) 0.4569(3) 0.03561(10) 0.0271(8) Uani d . 1 . . C
  O6 0.2712(2) 0.2376(2) 0.18678(8) 0.0369(6) Uani d . 1 . . O
  C6 1.0878(3) 0.5212(3) 0.03724(10) 0.0301(8) Uani d . 1 . . C
  H6A 1.1319 0.4872 0.0290 0.036 Uiso calc R 1 . . H
  O7 0.3413(2) 0.3580(2) 0.13101(8) 0.0362(6) Uani d . 1 . . O
  C7 0.9150(3) 0.3363(3) 0.02029(10) 0.0264(8) Uani d . 1 . . C
  H7A 0.9717 0.3105 0.0173 0.032 Uiso calc R 1 . . H
  H7B 0.8817 0.3325 -0.0085 0.032 Uiso calc R 1 . . H
  C8 0.8202(3) 0.2557(3) 0.05087(10) 0.0269(8) Uani d . 1 . . C
  H8A 0.8553 0.2438 0.0769 0.032 Uiso calc R 1 . . H
  H8B 0.7741 0.1805 0.0366 0.032 Uiso calc R 1 . . H
  C9 0.7406(3) 0.3016(3) 0.06449(10) 0.0224(8) Uani d . 1 . . C
  H9A 0.6965 0.3000 0.0384 0.027 Uiso calc R 1 . . H
  C10 0.8070(3) 0.4257(3) 0.08008(10) 0.0234(8) Uani d . 1 . . C
  C11 0.8415(3) 0.5114(3) 0.00285(11) 0.0338(9) Uani d . 1 . . C
  H11A 0.9007 0.5630 -0.0174 0.051 Uiso calc R 1 . . H
  H11B 0.7879 0.5391 0.0083 0.051 Uiso calc R 1 . . H
  H11C 0.8000 0.4343 -0.0095 0.051 Uiso calc R 1 . . H
  C12 0.7287(3) 0.4690(3) 0.09974(10) 0.0226(8) Uani d . 1 . . C
  H12A 0.7785 0.5390 0.1172 0.027 Uiso calc R 1 . . H
  C13 0.6343(3) 0.3819(3) 0.12970(10) 0.0239(8) Uani d . 1 . . C
  H13A 0.6697 0.3783 0.1572 0.029 Uiso calc R 1 . . H
  H13B 0.5802 0.4093 0.1363 0.029 Uiso calc R 1 . . H
  C14 0.5670(3) 0.2608(3) 0.11073(9) 0.0201(7) Uani d . 1 . . C
  C15 0.6540(3) 0.2235(3) 0.09792(10) 0.0210(8) Uani d . 1 . . C
  H15A 0.6983 0.2288 0.1245 0.025 Uiso calc R 1 . . H
  C16 0.4922(3) 0.2548(3) 0.07234(10) 0.0293(9) Uani d . 1 . . C
  H16A 0.5385 0.3161 0.0519 0.044 Uiso calc R 1 . . H
  H16B 0.4286 0.2642 0.0826 0.044 Uiso calc R 1 . . H
  H16C 0.4617 0.1804 0.0580 0.044 Uiso calc R 1 . . H
  C17 0.5776(3) 0.0962(3) 0.08802(10) 0.0262(8) Uani d . 1 . . C
  H17A 0.6224 0.0562 0.0884 0.031 Uiso calc R 1 . . H
  H17B 0.5405 0.0849 0.0595 0.031 Uiso calc R 1 . . H
  C18 0.4876(3) 0.0520(3) 0.12460(10) 0.0255(8) Uani d . 1 . . C
  H18A 0.5181 0.0233 0.1479 0.031 Uiso calc R 1 . . H
  C19 0.4905(3) 0.1619(3) 0.14289(9) 0.0210(7) Uani d . 1 . . C
  C20 0.3729(3) -0.0496(3) 0.11083(11) 0.0350(9) Uani d . 1 . . C
  H20A 0.3848 -0.1112 0.1002 0.052 Uiso calc R 1 . . H
  H20B 0.3395 -0.0255 0.0879 0.052 Uiso calc R 1 . . H
  H20C 0.3208 -0.0771 0.1356 0.052 Uiso calc R 1 . . H
  C21 0.5107(3) 0.1232(3) 0.21735(10) 0.0247(8) Uani d . 1 . . C
  C22 0.5846(3) 0.1732(3) 0.25576(10) 0.0337(9) Uani d . 1 . . C
  H22A 0.5855 0.2447 0.2637 0.040 Uiso calc R 1 . . H
  H22B 0.6639 0.1937 0.2481 0.040 Uiso calc R 1 . . H
  C23 0.5474(4) 0.0951(3) 0.29427(11) 0.0498(11) Uani d . 1 . . C
  H23A 0.6000 0.1336 0.3183 0.075 Uiso calc R 1 . . H
  H23B 0.5483 0.0248 0.2870 0.075 Uiso calc R 1 . . H
  H23C 0.4698 0.0759 0.3026 0.075 Uiso calc R 1 . . H
  C24 0.3767(3) 0.1584(3) 0.15117(11) 0.0250(8) Uani d . 1 . . C
  C25 0.3744(3) 0.2327(3) 0.18813(11) 0.0335(9) Uani d . 1 . . C
  H25A 0.3798 0.2002 0.2160 0.040 Uiso calc R 1 . . H
  H25B 0.4411 0.3110 0.1857 0.040 Uiso calc R 1 . . H
  C26 0.2632(3) 0.2988(3) 0.15427(12) 0.0328(9) Uani d . 1 . . C
  C27 0.1444(3) 0.2815(4) 0.15234(13) 0.0487(11) Uani d . 1 . . C
  H27A 0.0903 0.1996 0.1463 0.058 Uiso calc R 1 . . H
  H27B 0.1250 0.2989 0.1811 0.058 Uiso calc R 1 . . H
  C28 0.1264(4) 0.3508(4) 0.12004(15) 0.0714(15) Uani d . 1 . . C
  H28A 0.0468 0.3336 0.1212 0.107 Uiso calc R 1 . . H
  H28B 0.1429 0.3328 0.0913 0.107 Uiso calc R 1 . . H
  H28C 0.1776 0.4323 0.1261 0.107 Uiso calc R 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
  Cl1 0.0283(5) 0.0310(5) 0.0262(4) 0.0154(4) -0.0061(4) -0.0006(4)
  O1 0.0182(15) 0.0457(17) 0.0714(19) 0.0073(14) 0.0032(14) 0.0051(15)
  C1 0.024(2) 0.039(2) 0.033(2) 0.012(2) 0.0023(17) 0.0117(18)
  O2 0.0330(14) 0.0355(14) 0.0320(13) 0.0257(12) 0.0088(11) 0.0129(12)
  C2 0.028(2) 0.024(2) 0.044(2) 0.0082(18) 0.0035(18) 0.0004(17)
  O3 0.0255(13) 0.0197(12) 0.0142(11) 0.0073(11) 0.0025(10) 0.0018(10)
  C3 0.033(2) 0.025(2) 0.037(2) 0.0160(18) 0.0042(17) 0.0031(17)
  O4 0.0308(14) 0.0273(14) 0.0289(13) 0.0109(13) 0.0037(11) 0.0035(11)
  C4 0.0177(18) 0.034(2) 0.0251(18) 0.0165(16) 0.0040(15) 0.0072(16)
  O5 0.0238(14) 0.0320(14) 0.0402(15) 0.0092(12) -0.0011(12) 0.0002(12)
  C5 0.028(2) 0.036(2) 0.0157(17) 0.0146(18) 0.0043(15) 0.0017(15)
  O6 0.0316(15) 0.0433(16) 0.0407(15) 0.0225(13) 0.0127(12) 0.0085(13)
  C6 0.034(2) 0.036(2) 0.0307(19) 0.025(2) 0.0064(16) 0.0053(17)
  O7 0.0255(14) 0.0377(15) 0.0489(15) 0.0183(13) 0.0091(13) 0.0109(13)
  C7 0.028(2) 0.030(2) 0.0268(19) 0.0188(17) 0.0060(16) 0.0028(16)
  C8 0.031(2) 0.029(2) 0.0253(18) 0.0184(17) 0.0003(15) -0.0001(15)
  C9 0.0212(18) 0.0231(19) 0.0222(17) 0.0106(16) 0.0003(15) 0.0012(15)
  C10 0.0234(19) 0.035(2) 0.0191(17) 0.0204(17) -0.0077(15) -0.0015(15)
  C11 0.029(2) 0.042(2) 0.032(2) 0.0188(19) 0.0121(17) 0.0157(18)
  C12 0.028(2) 0.0222(18) 0.0198(17) 0.0147(16) 0.0009(15) 0.0005(14)
  C13 0.031(2) 0.0242(19) 0.0224(17) 0.0181(16) 0.0042(16) 0.0010(15)
  C14 0.0235(18) 0.0172(17) 0.0166(16) 0.0080(15) -0.0005(14) 0.0007(14)
  C15 0.031(2) 0.0233(19) 0.0149(16) 0.0182(17) -0.0014(15) 0.0010(14)
  C16 0.030(2) 0.035(2) 0.030(2) 0.0208(18) 0.0040(16) 0.0072(16)
  C17 0.031(2) 0.029(2) 0.0211(18) 0.0162(17) -0.0002(16) -0.0049(15)
  C18 0.031(2) 0.0244(19) 0.0224(18) 0.0152(17) -0.0057(15) -0.0033(15)
  C19 0.0260(19) 0.0166(17) 0.0179(17) 0.0088(15) -0.0010(15) -0.0024(14)
  C20 0.035(2) 0.026(2) 0.036(2) 0.0088(18) -0.0010(18) -0.0073(17)
  C21 0.031(2) 0.0162(19) 0.028(2) 0.0128(17) 0.0029(17) -0.0003(16)
  C22 0.042(2) 0.025(2) 0.0236(19) 0.0095(18) -0.0048(18) -0.0037(16)
  C23 0.076(3) 0.043(2) 0.0211(18) 0.022(2) -0.012(2) -0.0010(19)
  C24 0.024(2) 0.0199(19) 0.0290(19) 0.0091(16) 0.0025(16) 0.0074(16)
  C25 0.032(2) 0.038(2) 0.036(2) 0.0219(19) 0.0044(17) 0.0068(18)
  C26 0.029(2) 0.033(2) 0.040(2) 0.018(2) -0.0042(19) -0.007(2)
  C27 0.033(2) 0.061(3) 0.054(3) 0.025(2) -0.003(2) -0.005(2)
  C28 0.056(3) 0.091(4) 0.080(4) 0.047(3) 0.008(3) 0.023(3)
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
  Cl1 C10 . 1.849(3) ?
  O1 C1 . 1.222(4) ?
  C1 C2 . 1.465(5) ?
  C1 C6 . 1.470(5) ?
  O2 C12 . 1.432(4) ?
  O2 H2A . 0.840 ?
  C2 C3 . 1.333(5) ?
  C2 H2B . 0.950 ?
  O3 C21 . 1.343(4) ?
  O3 C19 . 1.463(3) ?
  C3 C4 . 1.477(5) ?
  C3 H3A . 0.950 ?
  O4 C21 . 1.213(4) ?
  C4 C5 . 1.526(5) ?
  C4 C11 . 1.555(5) ?
  C4 C10 . 1.582(4) ?
  O5 C24 . 1.200(4) ?
  C5 C6 . 1.329(5) ?
  C5 C7 . 1.487(4) ?
  O6 C26 . 1.342(4) ?
  O6 C25 . 1.426(4) ?
  C6 H6A . 0.950 ?
  O7 C26 . 1.194(4) ?
  C7 C8 . 1.526(4) ?
  C7 H7A . 0.990 ?
  C7 H7B . 0.990 ?
  C8 C9 . 1.543(4) ?
  C8 H8A . 0.990 ?
  C8 H8B . 0.990 ?
  C9 C15 . 1.523(4) ?
  C9 C10 . 1.530(4) ?
  C9 H9A . 1.000 ?
  C10 C12 . 1.564(4) ?
  C11 H11A . 0.980 ?
  C11 H11B . 0.980 ?
  C11 H11C . 0.980 ?
  C12 C13 . 1.540(4) ?
  C12 H12A . 1.000 ?
  C13 C14 . 1.534(4) ?
  C13 H13A . 0.990 ?
  C13 H13B . 0.990 ?
  C14 C16 . 1.537(4) ?
  C14 C15 . 1.543(4) ?
  C14 C19 . 1.570(4) ?
  C15 C17 . 1.529(4) ?
  C15 H15A . 1.000 ?
  C16 H16A . 0.980 ?
  C16 H16B . 0.980 ?
  C16 H16C . 0.980 ?
  C17 C18 . 1.548(4) ?
  C17 H17A . 0.990 ?
  C17 H17B . 0.990 ?
  C18 C20 . 1.527(4) ?
  C18 C19 . 1.569(4) ?
  C18 H18A . 1.000 ?
  C19 C24 . 1.533(4) ?
  C20 H20A . 0.980 ?
  C20 H20B . 0.980 ?
  C20 H20C . 0.980 ?
  C21 C22 . 1.483(4) ?
  C22 C23 . 1.504(5) ?
  C22 H22A . 0.990 ?
  C22 H22B . 0.990 ?
  C23 H23A . 0.980 ?
  C23 H23B . 0.980 ?
  C23 H23C . 0.980 ?
  C24 C25 . 1.534(5) ?
  C25 H25A . 0.990 ?
  C25 H25B . 0.990 ?
  C26 C27 . 1.501(5) ?
  C27 C28 . 1.472(5) ?
  C27 H27A . 0.990 ?
  C27 H27B . 0.990 ?
  C28 H28A . 0.980 ?
  C28 H28B . 0.980 ?
  C28 H28C . 0.980 ?