#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/15/2101530.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_2101530
loop_
_publ_author_name
'Suwińska, K.'
'Kutner, A.'
_publ_section_title
;
 Crystal and molecular structure of 1,25-dihydroxycholecalciferol
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              550
_journal_page_last               554
_journal_paper_doi               10.1107/S0108768195017071
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C27 H50 O6'
_chemical_formula_weight         470.67
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.234(2)
_cell_length_b                   15.628(3)
_cell_length_c                   30.749(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      8
_cell_volume                     2995.7(15)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1699
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            3412
_diffrn_reflns_theta_max         76.61
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        +-0.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_description       needle
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.238
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1.1(9)
_refine_ls_extinction_coef       0.0029(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.974
_refine_ls_goodness_of_fit_obs   1.212
_refine_ls_hydrogen_treatment
;H atoms were included in idealized positions except for OH and H~2~O
H atoms, which were located from difference density maps. All H atoms were
refined using a riding model
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         2637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_restrained_S_obs      1.212
_refine_ls_R_factor_all          0.2232
_refine_ls_R_factor_obs          0.0803
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1038P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2751
_refine_ls_wR_factor_obs         0.1854
_reflns_number_observed          1436
_reflns_number_total             3412
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na0072.cif
_cod_data_source_block           vitd3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1038P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1038P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2101530
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'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
O(1) 0.8885(10) 0.7624(4) 0.8743(2) 0.058(2) Uani d . 1 O
H(1) 0.793(16) 0.735(7) 0.869(3) 0.069 Uiso d . 1 H
C(1) 1.0838(13) 0.7214(5) 0.8613(2) 0.041(2) Uani d . 1 C
H(1a) 1.1992(13) 0.7635(5) 0.8644(2) 0.049 Uiso calc R 1 H
C(2) 1.1356(14) 0.6473(5) 0.8916(2) 0.046(2) Uani d . 1 C
H(2a) 1.0196(14) 0.6060(5) 0.8904(2) 0.055 Uiso calc R 1 H
H(2b) 1.1447(14) 0.6686(5) 0.9211(2) 0.055 Uiso calc R 1 H
C(3) 1.3466(16) 0.6024(5) 0.8799(2) 0.051(2) Uani d . 1 C
H(3a) 1.3615(16) 0.5510(5) 0.8978(2) 0.061 Uiso calc R 1 H
O(3) 1.5256(10) 0.6569(5) 0.8875(2) 0.066(2) Uani d . 1 O
H(3) 1.513(16) 0.666(6) 0.917(3) 0.079 Uiso d . 1 H
C(4) 1.3460(16) 0.5765(5) 0.8324(2) 0.051(2) Uani d . 1 C
H(4a) 1.2494(16) 0.5284(5) 0.8288(2) 0.061 Uiso calc R 1 H
H(4b) 1.4889(16) 0.5572(5) 0.8246(2) 0.061 Uiso calc R 1 H
C(5) 1.2797(13) 0.6465(5) 0.8011(2) 0.036(2) Uani d . 1 C
C(10) 1.0814(14) 0.6936(5) 0.8141(2) 0.041(2) Uani d . 1 C
C(19) 0.9152(16) 0.7070(6) 0.7887(3) 0.065(3) Uani d . 1 C
H(19a) 0.9157(16) 0.6866(6) 0.7603(3) 0.078 Uiso calc R 1 H
H(19b) 0.7970(16) 0.7370(6) 0.7991(3) 0.078 Uiso calc R 1 H
C(6) 1.3858(13) 0.6611(5) 0.7650(2) 0.039(2) Uani d . 1 C
H(6) 1.4995(13) 0.6243(5) 0.7592(2) 0.047 Uiso calc R 1 H
C(7) 1.3465(14) 0.7280(5) 0.7330(2) 0.042(2) Uani d . 1 C
H(7) 1.2366(14) 0.7662(5) 0.7394(2) 0.051 Uiso calc R 1 H
C(8) 1.4507(14) 0.7408(5) 0.6954(2) 0.043(2) Uani d . 1 C
C(9) 1.6378(14) 0.6868(6) 0.6792(2) 0.050(2) Uani d . 1 C
H(9a) 1.6505(14) 0.6360(6) 0.6971(2) 0.061 Uiso calc R 1 H
H(9b) 1.7696(14) 0.7193(6) 0.6820(2) 0.061 Uiso calc R 1 H
C(11) 1.6088(16) 0.6600(6) 0.6316(2) 0.055(2) Uani d . 1 C
H(11a) 1.7411(16) 0.6340(6) 0.6215(2) 0.066 Uiso calc R 1 H
H(11b) 1.4974(16) 0.6167(6) 0.6301(2) 0.066 Uiso calc R 1 H
C(12) 1.5495(12) 0.7330(5) 0.6008(2) 0.039(2) Uani d . 1 C
H(12a) 1.6698(12) 0.7720(5) 0.5982(2) 0.047 Uiso calc R 1 H
H(12b) 1.5187(12) 0.7100(5) 0.5721(2) 0.047 Uiso calc R 1 H
C(13) 1.3562(12) 0.7808(5) 0.6175(2) 0.034(2) Uani d . 1 C
C(14) 1.4018(13) 0.8132(4) 0.6642(2) 0.037(2) Uani d . 1 C
H(14) 1.5320(13) 0.8482(4) 0.6624(2) 0.045 Uiso calc R 1 H
C(15) 1.2195(16) 0.8739(5) 0.6751(2) 0.055(3) Uani d . 1 C
H(15a) 1.2632(16) 0.9159(5) 0.6965(2) 0.066 Uiso calc R 1 H
H(15b) 1.0953(16) 0.8430(5) 0.6858(2) 0.066 Uiso calc R 1 H
C(16) 1.1714(16) 0.9171(5) 0.6301(2) 0.051(2) Uani d . 1 C
H(16a) 1.0198(16) 0.9130(5) 0.6234(2) 0.061 Uiso calc R 1 H
H(16b) 1.2111(16) 0.9771(5) 0.6309(2) 0.061 Uiso calc R 1 H
C(17) 1.3069(14) 0.8687(5) 0.5953(2) 0.041(2) Uani d . 1 C
H(17) 1.4437(14) 0.8992(5) 0.5928(2) 0.049 Uiso calc R 1 H
C(18) 1.1547(13) 0.7240(5) 0.6154(3) 0.050(2) Uani d . 1 C
H(18a) 1.168(4) 0.678(2) 0.6359(12) 0.074 Uiso calc R 1 H
H(18b) 1.140(5) 0.701(3) 0.5866(5) 0.074 Uiso calc R 1 H
H(18c) 1.0304(16) 0.7577(9) 0.6222(17) 0.074 Uiso calc R 1 H
C(20) 1.2025(14) 0.8695(5) 0.5494(2) 0.039(2) Uani d . 1 C
H(20) 1.0737(14) 0.8337(5) 0.5505(2) 0.047 Uiso calc R 1 H
C(21) 1.3518(18) 0.8323(6) 0.5149(2) 0.073(3) Uani d . 1 C
H(21a) 1.281(4) 0.833(4) 0.4871(5) 0.109 Uiso calc R 1 H
H(21b) 1.388(8) 0.7744(15) 0.5225(11) 0.109 Uiso calc R 1 H
H(21c) 1.480(5) 0.866(3) 0.5133(15) 0.109 Uiso calc R 1 H
C(22) 1.1324(18) 0.9607(5) 0.5378(2) 0.061(3) Uani d . 1 C
H(22a) 1.0399(18) 0.9819(5) 0.5607(2) 0.073 Uiso calc R 1 H
H(22b) 1.2587(18) 0.9970(5) 0.5371(2) 0.073 Uiso calc R 1 H
C(23) 1.0152(16) 0.9700(5) 0.4947(2) 0.053(2) Uani d . 1 C
H(23a) 1.1169(16) 0.9633(5) 0.4711(2) 0.064 Uiso calc R 1 H
H(23b) 0.9092(16) 0.9248(5) 0.4922(2) 0.064 Uiso calc R 1 H
C(24) 0.9042(16) 1.0561(5) 0.4905(2) 0.052(2) Uani d . 1 C
H(24a) 0.7869(16) 1.0574(5) 0.5112(2) 0.062 Uiso calc R 1 H
H(24b) 1.0056(16) 1.1000(5) 0.4992(2) 0.062 Uiso calc R 1 H
C(25) 0.8154(14) 1.0808(5) 0.4465(2) 0.040(2) Uani d . 1 C
O(25) 0.7027(10) 1.1619(3) 0.4541(2) 0.053(2) Uani d . 1 O
H(25) 0.682(14) 1.186(3) 0.4308(3) 0.079 Uiso calc R 1 H
C(26) 0.9829(19) 1.0936(7) 0.4133(3) 0.080(3) Uani d . 1 C
H(26a) 1.049(8) 1.0396(9) 0.4065(16) 0.120 Uiso calc R 1 H
H(26b) 1.090(6) 1.132(3) 0.4243(9) 0.120 Uiso calc R 1 H
H(26c) 0.920(3) 1.117(4) 0.3875(8) 0.120 Uiso calc R 1 H
C(27) 0.6504(18) 1.0180(6) 0.4304(3) 0.075(3) Uani d . 1 C
H(27a) 0.719(3) 0.9645(15) 0.424(2) 0.112 Uiso calc R 1 H
H(27b) 0.583(8) 1.040(2) 0.4047(13) 0.112 Uiso calc R 1 H
H(27c) 0.544(6) 1.009(3) 0.4525(9) 0.112 Uiso calc R 1 H
O(w1) 1.5800(13) 0.6838(4) 0.9751(2) 0.089(3) Uani d . 1 O
H(w1a) 1.5097(13) 0.6800(4) 1.0020(2) 0.134 Uiso d R 1 H
H(w1b) 1.6183(13) 0.7400(4) 0.9704(2) 0.134 Uiso d R 1 H
O(w2) 0.022(8) 0.556(3) 0.2094(10) 0.273(18) Uiso d P 0.50 O
H(w2a) 0.106(8) 0.540(3) 0.2019(10) 0.409 Uiso d PR 0.50 H
H(w2b) 0.028(8) 0.620(3) 0.1990(10) 0.409 Uiso d PR 0.50 H
O(w3) 0.232(7) 0.564(2) 0.2269(11) 0.251(15) Uiso d P 0.50 O
H(w3a) 0.355(7) 0.562(2) 0.2420(11) 0.376 Uiso d PR 0.50 H
H(w3b) 0.249(7) 0.522(2) 0.1963(11) 0.376 Uiso d PR 0.50 H
O(w4) 0.449(8) 0.522(3) 0.2028(11) 0.290(19) Uiso d P 0.50 O
H(w4a) 0.436(8) 0.563(3) 0.2335(11) 0.435 Uiso d PR 0.50 H
H(w4b) 0.555(8) 0.483(3) 0.2104(11) 0.435 Uiso d PR 0.50 H
O(w5) 0.704(8) 0.551(2) 0.1978(11) 0.265(16) Uiso d P 0.50 O
H(w5a) 0.757(8) 0.521(2) 0.2285(11) 0.398 Uiso d PR 0.50 H
H(w5b) 0.550(8) 0.536(2) 0.1898(11) 0.398 Uiso d PR 0.50 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) C(1) C(10) 112.9(7)
O(1) C(1) C(2) 110.4(6)
C(10) C(1) C(2) 111.8(7)
C(1) C(2) C(3) 112.7(6)
O(3) C(3) C(4) 108.7(7)
O(3) C(3) C(2) 111.2(6)
C(4) C(3) C(2) 110.3(7)
C(3) C(4) C(5) 114.8(6)
C(6) C(5) C(10) 124.0(7)
C(6) C(5) C(4) 121.7(8)
C(10) C(5) C(4) 114.3(7)
C(19) C(10) C(5) 124.9(7)
C(19) C(10) C(1) 122.1(8)
C(5) C(10) C(1) 112.9(7)
C(5) C(6) C(7) 127.6(8)
C(8) C(7) C(6) 127.5(8)
C(7) C(8) C(14) 124.1(7)
C(7) C(8) C(9) 124.7(8)
C(14) C(8) C(9) 111.1(6)
C(8) C(9) C(11) 112.0(7)
C(12) C(11) C(9) 114.6(7)
C(13) C(12) C(11) 110.6(6)
C(12) C(13) C(18) 110.7(6)
C(12) C(13) C(14) 109.4(6)
C(18) C(13) C(14) 112.2(6)
C(12) C(13) C(17) 116.3(6)
C(18) C(13) C(17) 109.1(6)
C(14) C(13) C(17) 98.8(5)
C(8) C(14) C(15) 118.5(6)
C(8) C(14) C(13) 112.3(6)
C(15) C(14) C(13) 105.8(6)
C(14) C(15) C(16) 102.6(6)
C(17) C(16) C(15) 107.1(6)
C(20) C(17) C(16) 113.2(7)
C(20) C(17) C(13) 119.1(6)
C(16) C(17) C(13) 103.4(5)
C(21) C(20) C(22) 111.5(7)
C(21) C(20) C(17) 111.9(7)
C(22) C(20) C(17) 109.8(6)
C(23) C(22) C(20) 115.4(7)
C(24) C(23) C(22) 112.2(6)
C(25) C(24) C(23) 117.9(6)
O(25) C(25) C(26) 109.4(7)
O(25) C(25) C(27) 106.7(7)
C(26) C(25) C(27) 110.2(7)
O(25) C(25) C(24) 104.6(5)
C(26) C(25) C(24) 113.3(8)
C(27) C(25) C(24) 112.2(7)
O(w2) O(w3) O(w4) 123.(3)
O(w5) O(w4) O(w3) 135.(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(1) 1.433(9)
C(1) C(10) 1.514(10)
C(1) C(2) 1.521(10)
C(2) C(3) 1.534(12)
C(3) O(3) 1.423(11)
C(3) C(4) 1.515(10)
C(4) C(5) 1.516(10)
C(5) C(6) 1.311(9)
C(5) C(10) 1.493(11)
C(10) C(19) 1.314(11)
C(6) C(7) 1.456(10)
C(7) C(8) 1.342(10)
C(8) C(14) 1.515(10)
C(8) C(9) 1.524(11)
C(9) C(11) 1.533(10)
C(11) C(12) 1.529(10)
C(12) C(13) 1.508(10)
C(13) C(18) 1.539(11)
C(13) C(14) 1.548(9)
C(13) C(17) 1.566(10)
C(14) C(15) 1.518(11)
C(15) C(16) 1.567(10)
C(16) C(17) 1.560(10)
C(17) C(20) 1.554(9)
C(20) C(21) 1.527(11)
C(20) C(22) 1.533(10)
C(22) C(23) 1.519(11)
C(23) C(24) 1.519(10)
C(24) C(25) 1.512(10)
C(25) O(25) 1.469(9)
C(25) C(26) 1.474(12)
C(25) C(27) 1.505(12)
O(w2) O(w3) 1.42(4)
O(w3) O(w4) 1.68(5)
O(w4) O(w5) 1.66(5)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O(1) C(1) C(2) C(3) -178.4(6)
C(10) C(1) C(2) C(3) 55.1(10)
C(1) C(2) C(3) O(3) 67.6(8)
C(1) C(2) C(3) C(4) -53.0(9)
O(3) C(3) C(4) C(5) -73.2(10)
C(2) C(3) C(4) C(5) 48.8(10)
C(3) C(4) C(5) C(6) 135.1(9)
C(3) C(4) C(5) C(10) -47.3(10)
C(6) C(5) C(10) C(19) 48.3(12)
C(4) C(5) C(10) C(19) -129.2(9)
C(6) C(5) C(10) C(1) -134.8(8)
C(4) C(5) C(10) C(1) 47.7(9)
O(1) C(1) C(10) C(19) 0.3(11)
C(2) C(1) C(10) C(19) 125.4(9)
O(1) C(1) C(10) C(5) -176.8(6)
C(2) C(1) C(10) C(5) -51.6(9)
C(10) C(5) C(6) C(7) 5.6(13)
C(4) C(5) C(6) C(7) -177.1(7)
C(5) C(6) C(7) C(8) -177.5(8)
C(6) C(7) C(8) C(14) -179.0(7)
C(6) C(7) C(8) C(9) -1.2(13)
C(7) C(8) C(9) C(11) 132.2(9)
C(14) C(8) C(9) C(11) -49.8(9)
C(8) C(9) C(11) C(12) 49.2(10)
C(9) C(11) C(12) C(13) -53.0(10)
C(11) C(12) C(13) C(18) -67.8(8)
C(11) C(12) C(13) C(14) 56.2(8)
C(11) C(12) C(13) C(17) 167.0(7)
C(7) C(8) C(14) C(15) -2.0(12)
C(9) C(8) C(14) C(15) 180.0(7)
C(7) C(8) C(14) C(13) -125.8(8)
C(9) C(8) C(14) C(13) 56.1(9)
C(12) C(13) C(14) C(8) -59.7(8)
C(18) C(13) C(14) C(8) 63.5(8)
C(17) C(13) C(14) C(8) 178.3(7)
C(12) C(13) C(14) C(15) 169.6(6)
C(18) C(13) C(14) C(15) -67.2(8)
C(17) C(13) C(14) C(15) 47.6(7)
C(8) C(14) C(15) C(16) -161.9(7)
C(13) C(14) C(15) C(16) -34.9(8)
C(14) C(15) C(16) C(17) 8.1(9)
C(15) C(16) C(17) C(20) 151.0(7)
C(15) C(16) C(17) C(13) 20.8(9)
C(12) C(13) C(17) C(20) 76.2(9)
C(18) C(13) C(17) C(20) -49.7(9)
C(14) C(13) C(17) C(20) -167.0(7)
C(12) C(13) C(17) C(16) -157.2(7)
C(18) C(13) C(17) C(16) 76.8(7)
C(14) C(13) C(17) C(16) -40.4(7)
C(16) C(17) C(20) C(21) 172.4(7)
C(13) C(17) C(20) C(21) -65.8(9)
C(16) C(17) C(20) C(22) 48.1(9)
C(13) C(17) C(20) C(22) 169.8(8)
C(21) C(20) C(22) C(23) 59.0(11)
C(17) C(20) C(22) C(23) -176.4(8)
C(20) C(22) C(23) C(24) 166.0(8)
C(22) C(23) C(24) C(25) 169.2(8)
C(23) C(24) C(25) O(25) 174.8(8)
C(23) C(24) C(25) C(26) -66.1(11)
C(23) C(24) C(25) C(27) 59.4(11)
O(w2) O(w3) O(w4) O(w5) 145.(4)
