#------------------------------------------------------------------------------
#$Date: 2018-01-30 16:30:45 +0200 (Tue, 30 Jan 2018) $
#$Revision: 205898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/19/2001919.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001919
loop_
_publ_author_name
'Larsen, S.'
'Hansen, E. T.'
'Hoffmeyer, L.'
'Rastrup-Andersen, N.'
_publ_section_title
;Structure and absolute configuration of a monohydrate of calcipotriol,
 (1α,3β,5Z,7E,22E,24S)-24-cyclopropyl-9,10-secochola-5,7,10(19),22-tetraene-1,3,24-triol
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              618
_journal_page_last               621
_journal_paper_doi               10.1107/S010827019201031X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C27 H42 O4'
_chemical_formula_weight         430.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 93.240(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4377(10)
_cell_length_b                   6.9780(11)
_cell_length_c                   18.559(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    122.0(5)
_cell_measurement_theta_max      42
_cell_measurement_theta_min      37
_cell_volume                     1220.3(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4850
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        <4%,_linear_correction_for_decay
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.569
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       plates
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.3
_refine_diff_density_min         -0.4
_refine_ls_goodness_of_fit_obs   1.56
_refine_ls_hydrogen_treatment
'H-atom coordinates refined, fixed B = 2.0 \%A^2^'
_refine_ls_number_parameters     405
_refine_ls_number_reflns         3913
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.29
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²(F)+9.0x10⁻⁴|F|²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          3913
_reflns_observed_criterion       F^2^>3\s(|F|^2^)
_cod_data_source_file            li1021.cif
_cod_data_source_block           li1021_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-28

The following automatic conversions were performed:

'_cell_measurement_temperature' value '122+-0.5' was changed to
'122.0(5)' - precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '122+-0.5' was changed to
'122.0(5)' - precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F)+9.0x10^-4^|F|^2^]^-1^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
[\s^2^(F)+9.0x10^-4^|F|^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1220.2(5)
_cod_database_code               2001919
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) C .6211(3) .7952(3) .71600(10) .0150(5)
C(2) C .7072(3) .7017(4) .65810(10) .0170(5)
C(3) C .7506(3) .4972(4) .67810(10) .0168(5)
C(4) C .8343(3) .4952(4) .75030(10) .0168(5)
C(5) C .7596(3) .5962(4) .80980(10) .0127(5)
C(6) C .7573(3) .5081(4) .87450(10) .0171(5)
C(7) C .7031(3) .5729(4) .9423(2) .0174(5)
C(8) C .7086(3) .4648(4) 1.00290(10) .0151(5)
C(9) C .7570(3) .2576(4) 1.00800(10) .0201(6)
C(10) C .6991(3) .7876(4) .78990(10) .0142(5)
C(11) C .8763(3) .2262(4) 1.0657(2) .0222(6)
C(12) C .8400(3) .3084(4) 1.1392(2) .0203(6)
C(13) C .7970(3) .5201(3) 1.13250(10) .0138(5)
C(14) C .6700(3) .5363(4) 1.07580(10) .0156(5)
C(15) C .6166(3) .7409(4) 1.0854(2) .0200(6)
C(16) C .6409(3) .7779(4) 1.16700(10) .0193(6)
C(17) C .7297(3) .6095(4) 1.19900(10) .0156(5)
C(18) C .9233(3) .6411(4) 1.11070(10) .0185(6)
C(19) C .7139(3) .9417(4) .8323(2) .0198(6)
C(20) C .8298(3) .6733(4) 1.26280(10) .0182(5)
C(21) C .9201(4) .5114(5) 1.2976(2) .0313(8)
C(22) C .7446(3) .7640(4) 1.32020(10) .0174(5)
C(23) C .7747(3) .9294(4) 1.3519(2) .0199(6)
C(24) C .7011(3) 1.0154(4) 1.41400(10) .0179(5)
C(25) C .7973(3) 1.0142(4) 1.48110(10) .0176(5)
C(26) C .9073(4) 1.1680(5) 1.4928(2) .0301(8)
C(27) C .7817(4) 1.1624(4) 1.5389(2) .0256(6)
O(1) O .5900(2) .9896(3) .69660(10) .0205(4)
O(3) O .6213(2) .3888(3) .68050(10) .0179(4)
O(24) O .5762(2) .9096(3) 1.43050(10) .0170(4)
O(W1) O .5538(2) .50000 .43950(10) .0219(4)
H18B H .941(4) .617(5) 1.063(2) ?
H18C H .900(3) .783(5) 1.114(2) ?
H19A H .766(4) .941(5) .878(2) ?
H19B H .663(4) 1.061(5) .814(2) ?
H20 H .895(4) .773(5) 1.241(2) ?
H21A H .997(4) .458(5) 1.266(2) ?
H21B H .967(4) .552(5) 1.344(2) ?
H21C H .856(4) .403(5) 1.312(2) ?
H22 H .668(4) .691(5) 1.339(2) ?
H23 H .852(3) .998(5) 1.336(2) ?
H24 H .669(3) 1.153(5) 1.404(2) ?
H25 H .833(4) .884(5) 1.501(2) ?
H26A H 1.003(4) 1.136(5) 1.516(2) ?
H26B H .903(3) 1.262(5) 1.457(2) ?
H27A H .792(4) 1.123(5) 1.587(2) ?
H27B H .699(3) 1.238(5) 1.531(2) ?
H10 H .547(3) .988(5) .664(2) ?
H30 H .633(4) .303(5) .696(2) ?
H240 H .518(4) .910(5) 1.405(2) ?
HW1 H .583(4) .604(5) .446(2) ?
HW2 H .503(4) .471(5) .477(2) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) C(1) C(10) 111.7(2) yes
C(2) C(1) O(1) 109.7(2) yes
O(1) C(1) C(10) 110.0(2) yes
C(1) C(2) C(3) 112.0(2) yes
C(2) C(3) C(4) 110.1(2) yes
C(2) C(3) O(3) 106.5(2) yes
O(3) C(3) C(4) 111.6(2) yes
C(3) C(4) C(5) 113.5(2) yes
C(4) C(5) C(10) 115.1(2) yes
C(4) C(5) C(6) 117.9(2) yes
C(6) C(5) C(10) 127.0(2) yes
C(1) C(10) C(5) 114.4(2) yes
C(1) C(10) C(19) 122.2(2) yes
C(5) C(10) C(19) 123.4(2) yes
C(5) C(6) C(7) 130.6(2) yes
C(6) C(7) C(8) 123.1(2) yes
C(7) C(8) C(9) 125.5(2) yes
C(7) C(8) C(14) 124.2(2) yes
C(9) C(8) C(14) 110.4(2) yes
C(8) C(9) C(11) 112.8(2) yes
C(9) C(11) C(12) 112.2(2) yes
C(11) C(12) C(13) 111.0(2) yes
C(12) C(13) C(14) 108.3(2) yes
C(12) C(13) C(18) 110.2(2) yes
C(12) C(13) C(17) 116.2(2) yes
C(14) C(13) C(17) 100.1(2) yes
C(14) C(13) C(18) 111.3(2) yes
C(17) C(13) C(18) 110.4(2) yes
C(8) C(14) C(15) 120.9(2) yes
C(8) C(14) C(13) 111.5(2) yes
C(13) C(14) C(15) 103.6(2) yes
C(14) C(15) C(16) 103.9(2) yes
C(15) C(16) C(17) 107.4(2) yes
C(13) C(17) C(16) 103.8(2) yes
C(13) C(17) C(20) 117.9(2) yes
C(16) C(17) C(20) 111.9(2) yes
C(17) C(20) C(22) 109.6(2) yes
C(17) C(20) C(21) 114.4(2) yes
C(21) C(20) C(22) 108.5(2) yes
C(20) C(22) C(23) 124.9(2) yes
C(22) C(23) C(24) 126.5(2) yes
C(23) C(24) C(25) 110.5(2) yes
C(23) C(24) O(24) 112.2(2) yes
O(24) C(24) C(25) 106.6(2) yes
C(24) C(25) C(26) 119.8(2) yes
C(24) C(25) C(27) 120.7(2) yes
C(26) C(25) C(27) 60.0(2) yes
C(25) C(26) C(27) 60.1(2) yes
C(25) C(27) C(26) 60.0(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.530(3) yes
C(1) O(1) 1.430(3) yes
C(1) C(10) 1.520(3) yes
C(2) C(3) 1.524(3) yes
C(3) O(3) 1.439(3) yes
C(3) C(4) 1.516(4) yes
C(4) C(5) 1.517(3) yes
C(5) C(6) 1.351(3) yes
C(5) C(10) 1.491(3) yes
C(6) C(7) 1.458(3) yes
C(7) C(8) 1.353(3) yes
C(8) C(9) 1.517(3) yes
C(8) C(14) 1.505(3) yes
C(9) C(11) 1.525(4) yes
C(10) C(19) 1.335(3) yes
C(11) C(12) 1.536(3) yes
C(12) C(13) 1.535(3) yes
C(13) C(17) 1.551(3) yes
C(13) C(18) 1.534(3) yes
C(13) C(14) 1.554(3) yes
C(14) C(15) 1.528(3) yes
C(15) C(16) 1.541(3) yes
C(16) C(17) 1.542(3) yes
C(17) C(20) 1.538(3) yes
C(20) C(21) 1.535(4) yes
C(20) C(22) 1.508(3) yes
C(22) C(23) 1.320(3) yes
C(23) C(24) 1.504(3) yes
C(24) O(24) 1.438(3) yes
C(24) C(25) 1.499(4) yes
C(25) C(26) 1.501(3) yes
C(26) C(27) 1.501(4) yes
C(27) C(25) 1.503(3) yes
