#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009025.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_2009025
loop_
_publ_author_name
'Thompson, H. W.'
'Brunskill, A. P. J.'
'Lalancette, R. A.'
_publ_section_title
;
 (+)-23,24-Dinor-3\a,9\a-epoxy-11-oxo-5\b-cholan-22-oic acid: mutual
 carboxyl-to-ether dimeric hydrogen bonding in a steroidal
 carboxy--keto ether
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1677
_journal_page_last               1680
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C22 H32 O4'
_chemical_formula_weight         360.48
_chemical_melting_point          467
_chemical_name_systematic
;
(+)-23,24-Dinor-3\a,9\a-epoxy-11-oxo-5\b-cholan-22-oic Acid
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.5880(10)
_cell_length_b                   12.5470(10)
_cell_length_c                   28.989(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      5.6
_cell_volume                     3851.1(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 using PATSEE (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2\q/\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.053
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6440
_diffrn_reflns_theta_full        67.48
_diffrn_reflns_theta_max         67.5
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        'Variation < 1'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Sheldrick, 1997)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular block'
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.17
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack
;
-0.1(3) using 2108 Friedel pairs
;
_refine_ls_extinction_coef       0.0048(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         5705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0655P)^2^+0.7672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.133
_reflns_number_gt                4819
_reflns_number_total             5705
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    fr1199.cif
_[local]_cod_data_source_block   I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '467K' was changed to '467' - the
value should be numeric and without a unit
designator.

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2009025
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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
O1 1.0743(3) 1.0835(3) -0.02148(8) 0.0781(9) Uani d . 1 O
O2 1.5330(4) 0.7092(3) 0.1220(2) 0.176(3) Uani d . 1 O
O3 1.3533(2) 0.6439(2) 0.10137(10) 0.0687(8) Uani d . 1 O
O4 0.8759(2) 0.97220(17) 0.05406(7) 0.0444(5) Uani d . 1 O
C1 0.8011(4) 1.1426(3) -0.00725(12) 0.0612(10) Uani d . 1 C
C2 0.7365(4) 1.0340(4) -0.00583(13) 0.0700(12) Uani d . 1 C
C3 0.7441(3) 0.9941(3) 0.04311(13) 0.0583(10) Uani d . 1 C
C4 0.6927(3) 1.0738(3) 0.07684(14) 0.0633(10) Uani d . 1 C
C5 0.7787(3) 1.1733(3) 0.07707(12) 0.0508(9) Uani d . 1 C
C6 0.8422(3) 1.1908(3) 0.12368(12) 0.0597(10) Uani d . 1 C
C7 0.9334(3) 1.1003(3) 0.13545(11) 0.0531(9) Uani d . 1 C
C8 1.0272(3) 1.0797(3) 0.09681(10) 0.0396(7) Uani d . 1 C
C9 0.9587(3) 1.0654(3) 0.04998(10) 0.0383(7) Uani d . 1 C
C10 0.8763(3) 1.1632(3) 0.03763(11) 0.0457(8) Uani d . 1 C
C11 1.0572(3) 1.0333(3) 0.01355(10) 0.0455(8) Uani d . 1 C
C12 1.1363(3) 0.9353(3) 0.02485(10) 0.0463(8) Uani d . 1 C
C13 1.2085(3) 0.9564(2) 0.07019(10) 0.0363(7) Uani d . 1 C
C14 1.1088(3) 0.9824(2) 0.10696(9) 0.0364(7) Uani d . 1 C
C15 1.1824(3) 0.9784(3) 0.15243(11) 0.0499(8) Uani d . 1 C
C16 1.2789(3) 0.8879(3) 0.14399(11) 0.0535(9) Uani d . 1 C
C17 1.2702(3) 0.8575(3) 0.09274(10) 0.0400(7) Uani d . 1 C
C18 1.3049(3) 1.0462(3) 0.06360(13) 0.0536(9) Uani d . 1 C
C19 0.9524(4) 1.2667(3) 0.03215(15) 0.0654(11) Uani d . 1 C
C20 1.3988(3) 0.8162(3) 0.07452(12) 0.0501(9) Uani d . 1 C
C21 1.3997(5) 0.7891(4) 0.02372(14) 0.0842(15) Uani d . 1 C
C22 1.4381(4) 0.7199(3) 0.10184(15) 0.0642(11) Uani d . 1 C
O1' 1.1732(3) 0.2788(2) 0.15346(13) 0.0922(11) Uani d . 1 O
O2' 0.8019(3) 0.8242(2) 0.15210(11) 0.0816(9) Uani d . 1 O
O3' 0.8869(2) 0.7703(2) 0.08613(8) 0.0613(7) Uani d . 1 O
O4' 1.3879(2) 0.46965(18) 0.15559(8) 0.0500(6) Uani d . 1 O
C1' 1.4458(4) 0.2460(3) 0.17027(12) 0.0582(10) Uani d . 1 C
C2' 1.4966(4) 0.3120(4) 0.13058(14) 0.0774(14) Uani d . 1 C
C3' 1.5120(3) 0.4241(4) 0.14728(15) 0.0696(12) Uani d . 1 C
C4' 1.5859(3) 0.4283(4) 0.19192(16) 0.0765(13) Uani d . 1 C
C5' 1.5087(3) 0.3749(3) 0.23084(13) 0.0565(10) Uani d . 1 C
C6' 1.4691(4) 0.4527(3) 0.26846(14) 0.0739(13) Uani d . 1 C
C7' 1.3763(4) 0.5357(3) 0.25111(14) 0.0646(11) Uani d . 1 C
C8' 1.2648(3) 0.4869(3) 0.22577(10) 0.0411(8) Uani d . 1 C
C9' 1.3118(3) 0.4082(3) 0.18827(10) 0.0374(7) Uani d . 1 C
C10' 1.3949(3) 0.3176(3) 0.20880(11) 0.0418(7) Uani d . 1 C
C11' 1.1979(3) 0.3716(3) 0.15939(12) 0.0477(8) Uani d . 1 C
C12' 1.1140(3) 0.4575(3) 0.13937(11) 0.0476(8) Uani d . 1 C
C13' 1.0650(3) 0.5297(3) 0.17819(10) 0.0391(7) Uani d . 1 C
C14' 1.1819(3) 0.5724(3) 0.20358(10) 0.0379(7) Uani d . 1 C
C15' 1.1309(4) 0.6621(3) 0.23435(12) 0.0558(9) Uani d . 1 C
C16' 1.0230(3) 0.7100(3) 0.20508(12) 0.0550(9) Uani d . 1 C
C17' 1.0060(3) 0.6375(3) 0.16267(11) 0.0407(8) Uani d . 1 C
C18' 0.9747(3) 0.4689(3) 0.21007(13) 0.0596(10) Uani d . 1 C
C19' 1.3244(4) 0.2491(3) 0.24378(13) 0.0599(10) Uani d . 1 C
C20' 0.8678(3) 0.6400(3) 0.14413(12) 0.0481(8) Uani d . 1 C
C21' 0.8406(3) 0.5604(3) 0.10584(14) 0.0643(11) Uani d . 1 C
C22' 0.8448(3) 0.7535(3) 0.12889(12) 0.0507(9) Uani d . 1 C
H3 1.3788 0.5932 0.1166 0.080 Uiso calc R 1 H
H1A 0.7380 1.1979 -0.0111 0.072(2) Uiso calc R 1 H
H1B 0.8580 1.1455 -0.0335 0.072(2) Uiso calc R 1 H
H2A 0.6490 1.0405 -0.0153 0.072(2) Uiso calc R 1 H
H2B 0.7787 0.9848 -0.0265 0.072(2) Uiso calc R 1 H
H3A 0.6955 0.9279 0.0457 0.050(3) Uiso calc R 1 H
H4A 0.6898 1.0427 0.1075 0.072(2) Uiso calc R 1 H
H4B 0.6075 1.0939 0.0681 0.072(2) Uiso calc R 1 H
H5A 0.7258 1.2356 0.0706 0.050(3) Uiso calc R 1 H
H6A 0.7780 1.1956 0.1475 0.072(2) Uiso calc R 1 H
H6B 0.8880 1.2577 0.1231 0.072(2) Uiso calc R 1 H
H7A 0.9791 1.1183 0.1634 0.072(2) Uiso calc R 1 H
H7B 0.8855 1.0358 0.1413 0.072(2) Uiso calc R 1 H
H8A 1.0829 1.1418 0.0944 0.050(3) Uiso calc R 1 H
H12A 1.1956 0.9214 0.0001 0.072(2) Uiso calc R 1 H
H12B 1.0821 0.8735 0.0283 0.072(2) Uiso calc R 1 H
H14A 1.0511 0.9214 0.1076 0.050(3) Uiso calc R 1 H
H15A 1.1272 0.9617 0.1781 0.072(2) Uiso calc R 1 H
H15B 1.2247 1.0456 0.1585 0.072(2) Uiso calc R 1 H
H16A 1.3636 0.9120 0.1514 0.072(2) Uiso calc R 1 H
H16B 1.2592 0.8269 0.1632 0.072(2) Uiso calc R 1 H
H17A 1.2097 0.7987 0.0903 0.050(3) Uiso calc R 1 H
H18A 1.3618 1.0278 0.0391 0.085(3) Uiso calc R 1 H
H18B 1.3519 1.0560 0.0916 0.085(3) Uiso calc R 1 H
H18C 1.2616 1.1111 0.0560 0.085(3) Uiso calc R 1 H
H19A 0.8956 1.3264 0.0313 0.085(3) Uiso calc R 1 H
H19B 0.9998 1.2641 0.0039 0.085(3) Uiso calc R 1 H
H19C 1.0093 1.2744 0.0577 0.085(3) Uiso calc R 1 H
H20A 1.4618 0.8722 0.0797 0.050(3) Uiso calc R 1 H
H21A 1.3872 0.8529 0.0060 0.085(3) Uiso calc R 1 H
H21B 1.3331 0.7395 0.0172 0.085(3) Uiso calc R 1 H
H21C 1.4795 0.7578 0.0157 0.085(3) Uiso calc R 1 H
H3' 0.8730 0.8323 0.0787 0.080 Uiso calc R 1 H
H1'A 1.5127 0.2012 0.1824 0.072(2) Uiso calc R 1 H
H1'B 1.3787 0.2000 0.1592 0.072(2) Uiso calc R 1 H
H2'A 1.5773 0.2839 0.1204 0.072(2) Uiso calc R 1 H
H2'B 1.4383 0.3099 0.1048 0.072(2) Uiso calc R 1 H
H3'A 1.5558 0.4661 0.1237 0.050(3) Uiso calc R 1 H
H4'A 1.6034 0.5019 0.2000 0.072(2) Uiso calc R 1 H
H4'B 1.6659 0.3916 0.1881 0.072(2) Uiso calc R 1 H
H5'A 1.5624 0.3205 0.2451 0.050(3) Uiso calc R 1 H
H6'A 1.4308 0.4133 0.2936 0.072(2) Uiso calc R 1 H
H6'B 1.5435 0.4883 0.2804 0.072(2) Uiso calc R 1 H
H7'A 1.3452 0.5767 0.2771 0.072(2) Uiso calc R 1 H
H7'B 1.4199 0.5843 0.2305 0.072(2) Uiso calc R 1 H
H8'A 1.2136 0.4472 0.2481 0.050(3) Uiso calc R 1 H
H12C 1.0433 0.4250 0.1234 0.072(2) Uiso calc R 1 H
H12D 1.1614 0.4996 0.1173 0.072(2) Uiso calc R 1 H
H14B 1.2343 0.6070 0.1801 0.050(3) Uiso calc R 1 H
H15C 1.1957 0.7149 0.2406 0.072(2) Uiso calc R 1 H
H15D 1.0993 0.6343 0.2633 0.072(2) Uiso calc R 1 H
H16C 0.9455 0.7126 0.2229 0.072(2) Uiso calc R 1 H
H16D 1.0444 0.7818 0.1955 0.072(2) Uiso calc R 1 H
H17B 1.0602 0.6661 0.1382 0.050(3) Uiso calc R 1 H
H18D 0.9015 0.4471 0.1929 0.085(3) Uiso calc R 1 H
H18E 0.9493 0.5143 0.2350 0.085(3) Uiso calc R 1 H
H18F 1.0167 0.4071 0.2222 0.085(3) Uiso calc R 1 H
H19D 1.2893 0.2940 0.2674 0.085(3) Uiso calc R 1 H
H19E 1.3818 0.1991 0.2575 0.085(3) Uiso calc R 1 H
H19F 1.2576 0.2112 0.2285 0.085(3) Uiso calc R 1 H
H20B 0.8109 0.6245 0.1699 0.072(2) Uiso calc R 1 H
H21D 0.8411 0.4895 0.1183 0.085(3) Uiso calc R 1 H
H21E 0.9041 0.5663 0.0824 0.085(3) Uiso calc R 1 H
H21F 0.7592 0.5751 0.0927 0.085(3) 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
O1 0.0749(18) 0.111(2) 0.0482(14) 0.0380(18) 0.0203(13) 0.0307(16)
O2 0.092(3) 0.108(3) 0.328(7) -0.017(2) -0.108(4) 0.083(4)
O3 0.0612(16) 0.0599(17) 0.0852(18) 0.0056(14) -0.0021(14) 0.0230(15)
O4 0.0369(10) 0.0421(13) 0.0543(13) -0.0005(10) -0.0061(10) 0.0057(11)
C1 0.049(2) 0.079(3) 0.055(2) 0.016(2) -0.0047(17) 0.017(2)
C2 0.056(2) 0.084(3) 0.070(2) 0.016(2) -0.0257(19) -0.006(2)
C3 0.0309(15) 0.063(2) 0.081(3) -0.0012(17) -0.0149(16) 0.003(2)
C4 0.0367(17) 0.075(3) 0.078(2) 0.005(2) 0.0074(18) 0.010(2)
C5 0.0370(17) 0.053(2) 0.063(2) 0.0143(16) 0.0102(16) 0.0037(18)
C6 0.056(2) 0.064(3) 0.059(2) 0.017(2) 0.0143(18) -0.0079(19)
C7 0.0536(19) 0.064(2) 0.0415(17) 0.0157(19) 0.0068(15) -0.0097(17)
C8 0.0414(15) 0.0397(18) 0.0377(15) 0.0040(15) 0.0028(13) -0.0021(14)
C9 0.0338(14) 0.0447(19) 0.0365(15) 0.0046(14) 0.0048(13) 0.0028(14)
C10 0.0390(16) 0.048(2) 0.0500(18) 0.0095(16) 0.0035(14) 0.0077(16)
C11 0.0420(16) 0.061(2) 0.0336(16) 0.0083(17) -0.0002(13) 0.0026(17)
C12 0.0447(17) 0.061(2) 0.0337(15) 0.0128(17) 0.0017(14) -0.0051(15)
C13 0.0334(14) 0.0387(19) 0.0369(14) 0.0005(14) 0.0012(12) 0.0002(14)
C14 0.0369(15) 0.0407(18) 0.0315(14) -0.0008(14) 0.0006(12) -0.0011(14)
C15 0.057(2) 0.052(2) 0.0407(17) 0.0045(18) -0.0070(15) -0.0059(16)
C16 0.0508(19) 0.065(2) 0.0449(18) 0.0097(18) -0.0131(15) 0.0000(17)
C17 0.0311(14) 0.044(2) 0.0445(17) 0.0030(14) 0.0014(13) 0.0016(15)
C18 0.0444(18) 0.045(2) 0.072(2) -0.0032(17) 0.0051(17) 0.0113(18)
C19 0.053(2) 0.053(2) 0.090(3) 0.006(2) 0.009(2) 0.022(2)
C20 0.0351(16) 0.047(2) 0.068(2) 0.0080(16) 0.0064(16) 0.0081(18)
C21 0.092(3) 0.091(3) 0.070(3) 0.045(3) 0.031(2) 0.006(2)
C22 0.0441(19) 0.052(2) 0.096(3) 0.010(2) -0.008(2) 0.008(2)
O1' 0.084(2) 0.0465(18) 0.146(3) 0.0101(15) -0.057(2) -0.0240(18)
O2' 0.088(2) 0.0700(19) 0.087(2) 0.0312(17) 0.0301(17) 0.0171(17)
O3' 0.0748(16) 0.0523(15) 0.0567(14) 0.0037(14) 0.0006(13) 0.0148(12)
O4' 0.0390(11) 0.0532(14) 0.0578(13) 0.0104(11) 0.0098(10) 0.0189(12)
C1' 0.058(2) 0.059(2) 0.058(2) 0.022(2) 0.0017(18) 0.0013(19)
C2' 0.079(3) 0.092(4) 0.061(2) 0.049(3) 0.026(2) 0.016(2)
C3' 0.0436(19) 0.083(3) 0.082(3) 0.022(2) 0.0254(19) 0.038(3)
C4' 0.0355(18) 0.070(3) 0.124(4) 0.000(2) -0.001(2) 0.030(3)
C5' 0.0438(18) 0.054(2) 0.072(2) 0.0059(17) -0.0199(17) 0.012(2)
C6' 0.073(3) 0.074(3) 0.075(3) 0.011(2) -0.043(2) -0.011(2)
C7' 0.062(2) 0.062(3) 0.069(2) 0.011(2) -0.032(2) -0.012(2)
C8' 0.0391(16) 0.047(2) 0.0367(15) 0.0018(15) -0.0043(13) -0.0023(14)
C9' 0.0329(14) 0.0400(18) 0.0394(15) 0.0009(14) -0.0015(12) 0.0030(14)
C10' 0.0385(16) 0.0423(19) 0.0446(17) 0.0032(15) -0.0015(14) 0.0061(15)
C11' 0.0428(17) 0.047(2) 0.0538(19) 0.0063(16) -0.0089(15) -0.0096(17)
C12' 0.0421(16) 0.052(2) 0.0485(18) 0.0023(17) -0.0143(14) -0.0053(17)
C13' 0.0325(14) 0.0461(19) 0.0386(15) -0.0025(15) 0.0007(12) 0.0050(15)
C14' 0.0368(15) 0.0408(18) 0.0362(14) 0.0051(15) -0.0001(13) -0.0039(14)
C15' 0.065(2) 0.057(2) 0.0460(18) 0.014(2) -0.0001(17) -0.0131(17)
C16' 0.0492(19) 0.058(2) 0.058(2) 0.0132(18) 0.0062(17) -0.0057(18)
C17' 0.0303(14) 0.044(2) 0.0476(17) 0.0008(14) 0.0044(13) 0.0067(15)
C18' 0.0451(18) 0.063(2) 0.071(2) 0.0001(19) 0.0056(18) 0.024(2)
C19' 0.060(2) 0.051(2) 0.069(2) 0.0028(19) 0.0063(19) 0.017(2)
C20' 0.0335(16) 0.053(2) 0.058(2) 0.0012(16) 0.0020(15) 0.0140(18)
C21' 0.0476(19) 0.062(3) 0.084(3) -0.0036(19) -0.0201(19) 0.015(2)
C22' 0.0333(16) 0.063(2) 0.056(2) 0.0083(17) 0.0023(15) 0.014(2)
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
_geom_angle_publ_flag
C3 O4 C9 113.9(2) ?
C2 C1 C10 110.9(3) ?
C3 C2 C1 107.4(3) ?
O4 C3 C4 109.3(3) ?
O4 C3 C2 108.6(3) ?
C4 C3 C2 111.9(3) ?
C3 C4 C5 109.1(3) ?
C6 C5 C4 112.3(3) ?
C6 C5 C10 111.9(3) ?
C4 C5 C10 108.9(3) ?
C5 C6 C7 111.7(3) ?
C8 C7 C6 112.0(3) ?
C7 C8 C14 111.4(3) ?
C7 C8 C9 111.1(2) ?
C14 C8 C9 110.0(2) ?
O4 C9 C11 104.6(2) ?
O4 C9 C10 108.3(2) ?
C11 C9 C10 115.5(2) ?
O4 C9 C8 107.6(2) ?
C11 C9 C8 108.3(2) ?
C10 C9 C8 112.0(3) ?
C19 C10 C5 110.9(3) ?
C19 C10 C1 108.9(3) ?
C5 C10 C1 106.9(3) ?
C19 C10 C9 113.5(3) ?
C5 C10 C9 105.7(2) ?
C1 C10 C9 110.7(3) ?
O1 C11 C12 121.3(3) ?
O1 C11 C9 122.8(3) ?
C12 C11 C9 115.9(3) ?
C11 C12 C13 108.5(3) ?
C18 C13 C14 112.8(3) ?
C18 C13 C12 110.4(3) ?
C14 C13 C12 106.7(2) ?
C18 C13 C17 111.1(2) ?
C14 C13 C17 99.7(2) ?
C12 C13 C17 115.6(3) ?
C8 C14 C15 118.7(3) ?
C8 C14 C13 115.2(2) ?
C15 C14 C13 103.9(2) ?
C14 C15 C16 103.0(3) ?
C17 C16 C15 107.2(3) ?
C16 C17 C13 103.6(3) ?
C16 C17 C20 111.1(3) ?
C13 C17 C20 119.7(3) ?
C22 C20 C21 109.3(3) ?
C22 C20 C17 109.4(3) ?
C21 C20 C17 114.4(3) ?
O2 C22 O3 120.8(4) ?
O2 C22 C20 126.3(4) y
O3 C22 C20 112.9(3) y
C3' O4' C9' 113.5(2) ?
C2' C1' C10' 111.0(3) ?
C3' C2' C1' 107.8(3) ?
O4' C3' C2' 109.0(3) ?
O4' C3' C4' 108.2(3) ?
C2' C3' C4' 111.5(3) ?
C3' C4' C5' 109.6(3) ?
C6' C5' C10' 112.4(3) ?
C6' C5' C4' 113.0(3) ?
C10' C5' C4' 108.2(3) ?
C7' C6' C5' 112.4(3) ?
C8' C7' C6' 112.7(3) ?
C7' C8' C14' 111.6(3) ?
C7' C8' C9' 110.3(3) ?
C14' C8' C9' 109.6(2) ?
O4' C9' C11' 103.7(2) ?
O4' C9' C8' 107.1(2) ?
C11' C9' C8' 108.7(2) ?
O4' C9' C10' 108.7(2) ?
C11' C9' C10' 115.7(3) ?
C8' C9' C10' 112.2(2) ?
C19' C10' C1' 109.1(3) ?
C19' C10' C5' 111.7(3) ?
C1' C10' C5' 107.5(3) ?
C19' C10' C9' 112.9(3) ?
C1' C10' C9' 110.4(3) ?
C5' C10' C9' 105.0(2) ?
O1' C11' C12' 120.4(3) ?
O1' C11' C9' 122.4(3) ?
C12' C11' C9' 117.2(3) ?
C11' C12' C13' 109.7(3) ?
C18' C13' C12' 111.0(3) ?
C18' C13' C14' 112.8(3) ?
C12' C13' C14' 106.6(2) ?
C18' C13' C17' 110.9(2) ?
C12' C13' C17' 115.9(2) ?
C14' C13' C17' 99.1(2) ?
C8' C14' C15' 118.2(3) ?
C8' C14' C13' 114.8(3) ?
C15' C14' C13' 104.6(3) ?
C14' C15' C16' 103.1(3) ?
C17' C16' C15' 107.2(3) ?
C16' C17' C13' 103.6(2) ?
C16' C17' C20' 111.9(3) ?
C13' C17' C20' 119.6(3) ?
C22' C20' C21' 112.0(3) ?
C22' C20' C17' 105.8(3) ?
C21' C20' C17' 114.6(3) ?
O2' C22' O3' 122.0(4) ?
O2' C22' C20' 126.3(3) y
O3' C22' C20' 111.5(3) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C11 1.209(4) y
O2 C22 1.170(5) y
O3 C22 1.309(4) y
O4 C3 1.458(4) y
O4 C9 1.466(4) y
C1 C2 1.525(6) ?
C1 C10 1.547(5) ?
C2 C3 1.507(5) ?
C3 C4 1.501(6) ?
C4 C5 1.545(5) ?
C5 C6 1.525(5) ?
C5 C10 1.546(4) ?
C6 C7 1.528(5) ?
C7 C8 1.520(4) ?
C8 C14 1.524(4) ?
C8 C9 1.549(4) ?
C9 C11 1.538(4) ?
C9 C10 1.547(4) ?
C10 C19 1.537(5) ?
C11 C12 1.523(5) ?
C12 C13 1.543(4) ?
C13 C18 1.534(4) ?
C13 C14 1.535(4) ?
C13 C17 1.547(4) ?
C14 C15 1.532(4) ?
C15 C16 1.547(5) ?
C16 C17 1.537(4) ?
C17 C20 1.550(4) ?
C20 C22 1.504(5) ?
C20 C21 1.511(5) ?
O1' C11' 1.206(4) y
O2' C22' 1.202(4) y
O3' C22' 1.334(4) y
O4' C3' 1.453(4) y
O4' C9' 1.464(4) y
C1' C2' 1.516(5) ?
C1' C10' 1.531(5) ?
C2' C3' 1.496(6) ?
C3' C4' 1.513(6) ?
C4' C5' 1.546(5) ?
C5' C6' 1.522(5) ?
C5' C10' 1.542(4) ?
C6' C7' 1.519(5) ?
C7' C8' 1.518(5) ?
C8' C14' 1.528(4) ?
C8' C9' 1.551(4) ?
C9' C11' 1.538(4) ?
C9' C10' 1.556(4) ?
C10' C19' 1.524(5) ?
C11' C12' 1.513(5) ?
C12' C13' 1.535(4) ?
C13' C18' 1.533(4) ?
C13' C14' 1.536(4) ?
C13' C17' 1.556(4) ?
C14' C15' 1.534(4) ?
C15' C16' 1.544(5) ?
C16' C17' 1.540(5) ?
C17' C20' 1.559(4) ?
C20' C22' 1.511(5) ?
C20' C21' 1.521(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
C10 C1 C2 C3 12.5(4)
C9 O4 C3 C4 -62.7(4)
C9 O4 C3 C2 59.6(4)
C1 C2 C3 O4 -67.2(4)
C1 C2 C3 C4 53.5(4)
O4 C3 C4 C5 54.2(4)
C2 C3 C4 C5 -66.1(4)
C3 C4 C5 C6 -116.5(3)
C3 C4 C5 C10 8.0(4)
C4 C5 C6 C7 64.8(4)
C10 C5 C6 C7 -58.1(4)
C5 C6 C7 C8 52.2(4)
C6 C7 C8 C14 -174.3(3)
C6 C7 C8 C9 -51.4(4)
C3 O4 C9 C11 -120.4(3)
C3 O4 C9 C10 3.4(3)
C3 O4 C9 C8 124.6(3)
C7 C8 C9 O4 -61.6(3)
C14 C8 C9 O4 62.2(3)
C7 C8 C9 C11 -174.2(3)
C14 C8 C9 C11 -50.4(3)
C7 C8 C9 C10 57.2(3)
C14 C8 C9 C10 -178.9(2)
C6 C5 C10 C19 -63.0(4)
C4 C5 C10 C19 172.3(3)
C6 C5 C10 C1 178.4(3)
C4 C5 C10 C1 53.7(4)
C6 C5 C10 C9 60.5(4)
C4 C5 C10 C9 -64.3(3)
C2 C1 C10 C19 173.2(3)
C2 C1 C10 C5 -66.9(4)
C2 C1 C10 C9 47.8(4)
O4 C9 C10 C19 -179.8(3)
C11 C9 C10 C19 -62.9(4)
C8 C9 C10 C19 61.8(3)
O4 C9 C10 C5 58.4(3)
C11 C9 C10 C5 175.3(3)
C8 C9 C10 C5 -60.0(3)
O4 C9 C10 C1 -57.0(3)
C11 C9 C10 C1 59.8(4)
C8 C9 C10 C1 -175.5(3)
O4 C9 C11 O1 122.5(4)
C10 C9 C11 O1 3.5(5)
C8 C9 C11 O1 -123.0(4)
O4 C9 C11 C12 -59.5(3)
C10 C9 C11 C12 -178.4(3)
C8 C9 C11 C12 55.0(4)
O1 C11 C12 C13 118.6(4)
C9 C11 C12 C13 -59.5(4)
C11 C12 C13 C18 -65.8(3)
C11 C12 C13 C14 57.2(3)
C11 C12 C13 C17 166.9(3)
C7 C8 C14 C15 -54.7(4)
C9 C8 C14 C15 -178.3(3)
C7 C8 C14 C13 -178.9(3)
C9 C8 C14 C13 57.5(3)
C18 C13 C14 C8 61.3(3)
C12 C13 C14 C8 -60.2(3)
C17 C13 C14 C8 179.2(2)
C18 C13 C14 C15 -70.3(3)
C12 C13 C14 C15 168.2(3)
C17 C13 C14 C15 47.6(3)
C8 C14 C15 C16 -164.6(3)
C13 C14 C15 C16 -35.1(3)
C14 C15 C16 C17 8.7(4)
C15 C16 C17 C13 20.5(3)
C15 C16 C17 C20 150.2(3)
C18 C13 C17 C16 78.1(3)
C14 C13 C17 C16 -41.1(3)
C12 C13 C17 C16 -155.0(3)
C18 C13 C17 C20 -46.2(4)
C14 C13 C17 C20 -165.4(3)
C12 C13 C17 C20 80.7(4)
C16 C17 C20 C22 59.6(4)
C13 C17 C20 C22 -179.8(3)
C16 C17 C20 C21 -177.4(3)
C13 C17 C20 C21 -56.8(4)
C21 C20 C22 O2 110.0(6)
C17 C20 C22 O2 -124.1(6)
C21 C20 C22 O3 -70.0(4)
C17 C20 C22 O3 56.0(4)
C10' C1' C2' C3' 15.0(4)
C9' O4' C3' C2' 56.8(4)
C9' O4' C3' C4' -64.6(4)
C1' C2' C3' O4' -68.4(4)
C1' C2' C3' C4' 50.9(4)
O4' C3' C4' C5' 53.5(4)
C2' C3' C4' C5' -66.3(4)
C3' C4' C5' C6' -114.7(4)
C3' C4' C5' C10' 10.5(4)
C10' C5' C6' C7' -56.8(5)
C4' C5' C6' C7' 66.0(4)
C5' C6' C7' C8' 50.9(5)
C6' C7' C8' C14' -172.9(3)
C6' C7' C8' C9' -50.8(4)
C3' O4' C9' C11' -117.1(3)
C3' O4' C9' C8' 128.0(3)
C3' O4' C9' C10' 6.5(4)
C7' C8' C9' O4' -61.4(3)
C14' C8' C9' O4' 61.9(3)
C7' C8' C9' C11' -172.8(3)
C14' C8' C9' C11' -49.6(3)
C7' C8' C9' C10' 57.9(3)
C14' C8' C9' C10' -178.9(2)
C2' C1' C10' C19' 170.1(3)
C2' C1' C10' C5' -68.6(4)
C2' C1' C10' C9' 45.5(4)
C6' C5' C10' C19' -62.9(4)
C4' C5' C10' C19' 171.6(3)
C6' C5' C10' C1' 177.4(3)
C4' C5' C10' C1' 51.9(3)
C6' C5' C10' C9' 59.8(4)
C4' C5' C10' C9' -65.7(3)
O4' C9' C10' C19' 179.5(3)
C11' C9' C10' C19' -64.4(4)
C8' C9' C10' C19' 61.1(3)
O4' C9' C10' C1' -58.1(3)
C11' C9' C10' C1' 58.0(4)
C8' C9' C10' C1' -176.4(3)
O4' C9' C10' C5' 57.5(3)
C11' C9' C10' C5' 173.6(3)
C8' C9' C10' C5' -60.8(3)
O4' C9' C11' O1' 119.9(4)
C8' C9' C11' O1' -126.3(4)
C10' C9' C11' O1' 1.0(5)
O4' C9' C11' C12' -61.8(3)
C8' C9' C11' C12' 51.9(4)
C10' C9' C11' C12' 179.3(3)
O1' C11' C12' C13' 122.0(4)
C9' C11' C12' C13' -56.3(4)
C11' C12' C13' C18' -67.2(3)
C11' C12' C13' C14' 56.0(3)
C11' C12' C13' C17' 165.2(3)
C7' C8' C14' C15' -54.4(4)
C9' C8' C14' C15' -176.9(3)
C7' C8' C14' C13' -178.6(3)
C9' C8' C14' C13' 58.9(3)
C18' C13' C14' C8' 60.9(3)
C12' C13' C14' C8' -61.2(3)
C17' C13' C14' C8' 178.2(2)
C18' C13' C14' C15' -70.2(3)
C12' C13' C14' C15' 167.7(3)
C17' C13' C14' C15' 47.1(3)
C8' C14' C15' C16' -163.3(3)
C13' C14' C15' C16' -34.1(3)
C14' C15' C16' C17' 7.2(4)
C15' C16' C17' C13' 21.6(3)
C15' C16' C17' C20' 151.8(3)
C18' C13' C17' C16' 77.4(3)
C12' C13' C17' C16' -154.9(3)
C14' C13' C17' C16' -41.4(3)
C18' C13' C17' C20' -48.0(4)
C12' C13' C17' C20' 79.7(4)
C14' C13' C17' C20' -166.7(3)
C16' C17' C20' C22' 63.0(3)
C13' C17' C20' C22' -175.7(3)
C16' C17' C20' C21' -173.1(3)
C13' C17' C20' C21' -51.8(4)
C21' C20' C22' O2' 143.3(4)
C17' C20' C22' O2' -91.2(4)
C21' C20' C22' O3' -41.3(4)
C17' C20' C22' O3' 84.3(3)