#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/49/2224972.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_2224972
loop_
_publ_author_name
'Fun, Hoong-Kun'
'Ruanwas, Pumsak'
'Chantrapromma, Suchada'
_publ_section_title
;
 (1E,4E)-1,5-Bis(2,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
;
_journal_coeditor_code           HB5282
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o307
_journal_page_last               o308
_journal_paper_doi               10.1107/S1600536809055421
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H26 O7'
_chemical_formula_moiety         'C23 H26 O7'
_chemical_formula_sum            'C23 H26 O7'
_chemical_formula_weight         414.44
_chemical_melting_point_gt       441
_chemical_melting_point_lt       442
_chemical_name_systematic
;
(1E,4E)-1,5-Bis(2,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.7370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   9.41570(10)
_cell_length_b                   36.8613(5)
_cell_length_c                   19.1226(3)
_cell_measurement_reflns_used    18387
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      1.10
_cell_volume                     6321.49(15)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            81495
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         18387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0517P)²+4.2947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1498
_reflns_number_gt                12498
_reflns_number_total             18387
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5282.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224972
_cod_database_fobs_code          2224972
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_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
O O1A 0.61853(14) 0.99343(4) 0.88798(8) 0.0259(3) Uani d . 1 . .
O O2A 0.77349(15) 1.09843(4) 1.05130(7) 0.0262(3) Uani d . 1 . .
O O3A 1.27431(15) 1.14769(4) 1.10886(7) 0.0279(3) Uani d . 1 . .
O O4A 1.34759(15) 1.09825(4) 1.03136(7) 0.0274(3) Uani d . 1 . .
O O5A 0.47925(14) 0.89473(3) 0.70474(7) 0.0242(3) Uani d . 1 . .
O O6A 0.83737(14) 0.84534(3) 0.59545(7) 0.0238(3) Uani d . 1 . .
O O7A 1.03708(14) 0.89136(4) 0.66503(8) 0.0257(3) Uani d . 1 . .
C C1A 0.9167(2) 1.09853(5) 1.04751(10) 0.0203(4) Uani d . 1 . .
C C2A 1.0225(2) 1.12410(5) 1.08416(10) 0.0225(4) Uani d . 1 . .
H H2AA 0.9977 1.1416 1.1134 0.027 Uiso calc R 1 . .
C C3A 1.1646(2) 1.12340(5) 1.07698(10) 0.0218(4) Uani d . 1 . .
C C4A 1.2038(2) 1.09658(5) 1.03338(10) 0.0212(4) Uani d . 1 . .
C C5A 1.0980(2) 1.07165(5) 0.99736(10) 0.0198(4) Uani d . 1 . .
H H5AA 1.1233 1.0542 0.9681 0.024 Uiso calc R 1 . .
C C6A 0.95201(19) 1.07169(5) 1.00345(9) 0.0189(3) Uani d . 1 . .
C C7A 0.84093(19) 1.04502(5) 0.96501(9) 0.0191(3) Uani d . 1 . .
H H7AA 0.7457 1.0472 0.9695 0.023 Uiso calc R 1 . .
C C8A 0.86455(19) 1.01757(5) 0.92372(9) 0.0184(3) Uani d . 1 . .
H H8AA 0.9607 1.0138 0.9214 0.022 Uiso calc R 1 . .
C C9A 0.74500(19) 0.99314(5) 0.88200(9) 0.0182(3) Uani d . 1 . .
C C10A 0.78751(19) 0.96863(5) 0.83046(10) 0.0193(3) Uani d . 1 . .
H H10A 0.8828 0.9706 0.8260 0.023 Uiso calc R 1 . .
C C11A 0.69497(19) 0.94367(5) 0.78996(10) 0.0190(3) Uani d . 1 . .
H H11A 0.5998 0.9424 0.7949 0.023 Uiso calc R 1 . .
C C12A 0.72921(19) 0.91817(5) 0.73880(9) 0.0180(3) Uani d . 1 . .
C C13A 0.62264(18) 0.89351(5) 0.69924(10) 0.0192(3) Uani d . 1 . .
C C14A 0.65461(19) 0.86840(5) 0.65119(10) 0.0201(4) Uani d . 1 . .
H H14A 0.5822 0.8519 0.6260 0.024 Uiso calc R 1 . .
C C15A 0.79434(19) 0.86815(5) 0.64133(10) 0.0191(3) Uani d . 1 . .
C C16A 0.90353(19) 0.89331(5) 0.67985(10) 0.0191(3) Uani d . 1 . .
C C17A 0.87092(19) 0.91748(5) 0.72729(10) 0.0191(3) Uani d . 1 . .
H H17A 0.9437 0.9338 0.7526 0.023 Uiso calc R 1 . .
C C18A 0.7343(2) 1.12439(6) 1.09820(11) 0.0297(4) Uani d . 1 . .
H H18A 0.6322 1.1209 1.0964 0.045 Uiso calc R 1 . .
H H18B 0.7469 1.1485 1.0819 0.045 Uiso calc R 1 . .
H H18C 0.7976 1.1212 1.1477 0.045 Uiso calc R 1 . .
C C19A 1.2386(2) 1.17568(5) 1.15221(11) 0.0315(5) Uani d . 1 . .
H H19A 1.3210 1.1922 1.1683 0.047 Uiso calc R 1 . .
H H19B 1.2186 1.1651 1.1942 0.047 Uiso calc R 1 . .
H H19C 1.1520 1.1886 1.1233 0.047 Uiso calc R 1 . .
C C20A 1.3885(2) 1.07307(6) 0.98420(12) 0.0319(5) Uani d . 1 . .
H H20A 1.4908 1.0769 0.9867 0.048 Uiso calc R 1 . .
H H20B 1.3260 1.0766 0.9346 0.048 Uiso calc R 1 . .
H H20C 1.3762 1.0488 0.9995 0.048 Uiso calc R 1 . .
C C21A 0.4405(2) 0.86423(5) 0.74166(11) 0.0258(4) Uani d . 1 . .
H H21A 0.3344 0.8636 0.7323 0.039 Uiso calc R 1 . .
H H21B 0.4888 0.8664 0.7935 0.039 Uiso calc R 1 . .
H H21C 0.4723 0.8423 0.7239 0.039 Uiso calc R 1 . .
C C22A 0.7279(2) 0.82026(5) 0.55365(11) 0.0271(4) Uani d . 1 . .
H H22A 0.7709 0.8055 0.5240 0.041 Uiso calc R 1 . .
H H22B 0.6445 0.8334 0.5225 0.041 Uiso calc R 1 . .
H H22C 0.6949 0.8051 0.5864 0.041 Uiso calc R 1 . .
C C23A 1.1351(2) 0.92146(5) 0.68810(12) 0.0271(4) Uani d . 1 . .
H H23A 1.2172 0.9192 0.6685 0.041 Uiso calc R 1 . .
H H23B 1.1720 0.9220 0.7407 0.041 Uiso calc R 1 . .
H H23C 1.0821 0.9435 0.6706 0.041 Uiso calc R 1 . .
O O1B 0.67886(14) 0.79921(4) 0.36869(8) 0.0296(3) Uani d . 1 . .
O O2B 0.90239(14) 0.70489(4) 0.53331(8) 0.0273(3) Uani d . 1 . .
O O3B 1.41632(14) 0.66614(4) 0.58013(7) 0.0267(3) Uani d . 1 . .
O O4B 1.45884(14) 0.71537(4) 0.49398(8) 0.0297(3) Uani d . 1 . .
O O5B 0.52194(14) 0.92198(3) 0.26449(7) 0.0223(3) Uani d . 1 . .
O O6B 0.84488(14) 0.99180(3) 0.15955(7) 0.0236(3) Uani d . 1 . .
O O7B 1.04120(13) 0.94003(3) 0.19064(7) 0.0213(3) Uani d . 1 . .
C C1B 1.04099(19) 0.70706(5) 0.52494(10) 0.0201(4) Uani d . 1 . .
C C2B 1.1587(2) 0.68375(5) 0.56056(10) 0.0202(4) Uani d . 1 . .
H H2BA 1.1447 0.6659 0.5921 0.024 Uiso calc R 1 . .
C C3B 1.2953(2) 0.68751(5) 0.54854(10) 0.0209(4) Uani d . 1 . .
C C4B 1.3190(2) 0.71448(5) 0.50116(10) 0.0220(4) Uani d . 1 . .
C C5B 1.20241(19) 0.73714(5) 0.46616(10) 0.0204(4) Uani d . 1 . .
H H5BA 1.2170 0.7549 0.4346 0.024 Uiso calc R 1 . .
C C6B 1.06154(19) 0.73390(5) 0.47726(10) 0.0191(3) Uani d . 1 . .
C C7B 0.93671(19) 0.75743(5) 0.44029(10) 0.0195(3) Uani d . 1 . .
H H7BA 0.8464 0.7524 0.4486 0.023 Uiso calc R 1 . .
C C8B 0.93721(19) 0.78538(5) 0.39580(10) 0.0201(4) Uani d . 1 . .
H H8BA 1.0248 0.7913 0.3856 0.024 Uiso calc R 1 . .
C C9B 0.80148(18) 0.80706(5) 0.36257(10) 0.0183(3) Uani d . 1 . .
C C10B 0.82631(19) 0.83942(5) 0.32294(10) 0.0199(4) Uani d . 1 . .
H H10B 0.9200 0.8424 0.3169 0.024 Uiso calc R 1 . .
C C11B 0.72314(18) 0.86483(5) 0.29492(9) 0.0170(3) Uani d . 1 . .
H H11B 0.6277 0.8612 0.2983 0.020 Uiso calc R 1 . .
C C12B 0.75129(18) 0.89799(4) 0.25939(9) 0.0154(3) Uani d . 1 . .
C C13B 0.64957(18) 0.92681(5) 0.24499(9) 0.0164(3) Uani d . 1 . .
C C14B 0.67679(19) 0.95861(5) 0.21126(10) 0.0183(3) Uani d . 1 . .
H H14B 0.6070 0.9773 0.2009 0.022 Uiso calc R 1 . .
C C15B 0.80799(19) 0.96226(5) 0.19337(9) 0.0170(3) Uani d . 1 . .
C C16B 0.91373(18) 0.93376(5) 0.20913(9) 0.0169(3) Uani d . 1 . .
C C17B 0.88319(18) 0.90239(5) 0.24028(9) 0.0171(3) Uani d . 1 . .
H H17B 0.9517 0.8835 0.2490 0.021 Uiso calc R 1 . .
C C18B 0.8747(2) 0.67823(5) 0.58179(11) 0.0277(4) Uani d . 1 . .
H H18D 0.7715 0.6790 0.5795 0.042 Uiso calc R 1 . .
H H18E 0.9356 0.6832 0.6311 0.042 Uiso calc R 1 . .
H H18F 0.8985 0.6546 0.5674 0.042 Uiso calc R 1 . .
C C19B 1.3972(2) 0.63691(5) 0.62517(11) 0.0271(4) Uani d . 1 . .
H H19D 1.4889 0.6236 0.6429 0.041 Uiso calc R 1 . .
H H19E 1.3200 0.6211 0.5969 0.041 Uiso calc R 1 . .
H H19F 1.3698 0.6463 0.6660 0.041 Uiso calc R 1 . .
C C20B 1.4894(2) 0.74387(6) 0.45006(13) 0.0386(5) Uani d . 1 . .
H H20D 1.5918 0.7426 0.4510 0.058 Uiso calc R 1 . .
H H20E 1.4711 0.7669 0.4692 0.058 Uiso calc R 1 . .
H H20F 1.4258 0.7413 0.4004 0.058 Uiso calc R 1 . .
C C21B 0.4564(2) 0.95365(5) 0.28354(11) 0.0254(4) Uani d . 1 . .
H H21D 0.3852 0.9469 0.3080 0.038 Uiso calc R 1 . .
H H21E 0.4070 0.9671 0.2398 0.038 Uiso calc R 1 . .
H H21F 0.5326 0.9685 0.3157 0.038 Uiso calc R 1 . .
C C22B 0.7315(2) 1.01884(5) 0.13343(12) 0.0280(4) Uani d . 1 . .
H H22D 0.7693 1.0381 0.1103 0.042 Uiso calc R 1 . .
H H22E 0.7033 1.0284 0.1740 0.042 Uiso calc R 1 . .
H H22F 0.6461 1.0081 0.0985 0.042 Uiso calc R 1 . .
C C23B 1.1362(2) 0.90947(5) 0.19467(11) 0.0255(4) Uani d . 1 . .
H H23D 1.2174 0.9161 0.1768 0.038 Uiso calc R 1 . .
H H23E 1.0804 0.8901 0.1652 0.038 Uiso calc R 1 . .
H H23F 1.1747 0.9016 0.2447 0.038 Uiso calc R 1 . .
O O1C 0.17116(13) 0.85328(4) 0.35904(7) 0.0250(3) Uani d . 1 . .
O O2C 0.36440(14) 0.94816(3) 0.52907(7) 0.0225(3) Uani d . 1 . .
O O3C 0.88225(14) 0.98683(3) 0.59876(7) 0.0230(3) Uani d . 1 . .
O O4C 0.93952(13) 0.93975(3) 0.51207(7) 0.0228(3) Uani d . 1 . .
O O5C 0.00738(14) 0.74097(3) 0.20661(7) 0.0238(3) Uani d . 1 . .
O O6C 0.33553(14) 0.68688(3) 0.08487(7) 0.0235(3) Uani d . 1 . .
O O7C 0.54343(14) 0.73320(4) 0.14497(8) 0.0269(3) Uani d . 1 . .
C C1C 0.50778(18) 0.94655(5) 0.52632(9) 0.0174(3) Uani d . 1 . .
C C2C 0.62239(19) 0.96902(5) 0.56811(9) 0.0182(3) Uani d . 1 . .
H H2CA 0.6031 0.9860 0.6000 0.022 Uiso calc R 1 . .
C C3C 0.76404(19) 0.96585(5) 0.56170(9) 0.0176(3) Uani d . 1 . .
C C4C 0.79536(18) 0.94012(5) 0.51384(10) 0.0178(3) Uani d . 1 . .
C C5C 0.68220(18) 0.91813(5) 0.47306(9) 0.0168(3) Uani d . 1 . .
H H5CA 0.7024 0.9012 0.4413 0.020 Uiso calc R 1 . .
C C6C 0.53558(18) 0.92067(4) 0.47832(9) 0.0163(3) Uani d . 1 . .
C C7C 0.41633(18) 0.89700(4) 0.43687(9) 0.0165(3) Uani d . 1 . .
H H7CA 0.3206 0.9029 0.4374 0.020 Uiso calc R 1 . .
C C8C 0.42894(18) 0.86764(4) 0.39794(9) 0.0164(3) Uani d . 1 . .
H H8CA 0.5230 0.8606 0.3967 0.020 Uiso calc R 1 . .
C C9C 0.29764(18) 0.84615(4) 0.35702(9) 0.0157(3) Uani d . 1 . .
C C10C 0.32957(18) 0.81622(5) 0.31329(9) 0.0178(3) Uani d . 1 . .
H H10C 0.4278 0.8127 0.3141 0.021 Uiso calc R 1 . .
C C11C 0.22491(18) 0.79370(5) 0.27220(9) 0.0168(3) Uani d . 1 . .
H H11C 0.1277 0.7966 0.2735 0.020 Uiso calc R 1 . .
C C12C 0.25297(18) 0.76502(5) 0.22576(9) 0.0167(3) Uani d . 1 . .
C C13C 0.14380(18) 0.73940(5) 0.19315(9) 0.0180(3) Uani d . 1 . .
C C14C 0.16725(19) 0.71267(5) 0.14619(10) 0.0197(3) Uani d . 1 . .
H H14C 0.0928 0.6958 0.1254 0.024 Uiso calc R 1 . .
C C15C 0.30085(19) 0.71122(5) 0.13060(10) 0.0191(3) Uani d . 1 . .
C C16C 0.41492(19) 0.73680(5) 0.16373(10) 0.0196(4) Uani d . 1 . .
C C17C 0.38995(19) 0.76270(5) 0.20996(10) 0.0196(4) Uani d . 1 . .
H H17C 0.4652 0.7792 0.2316 0.023 Uiso calc R 1 . .
C C18C 0.3321(2) 0.97249(5) 0.58045(10) 0.0225(4) Uani d . 1 . .
H H18G 0.2274 0.9717 0.5750 0.034 Uiso calc R 1 . .
H H18H 0.3597 0.9967 0.5714 0.034 Uiso calc R 1 . .
H H18I 0.3876 0.9654 0.6295 0.034 Uiso calc R 1 . .
C C19C 0.8569(2) 1.01450(5) 0.64584(11) 0.0271(4) Uani d . 1 . .
H H19G 0.9477 1.0277 0.6674 0.041 Uiso calc R 1 . .
H H19H 0.8244 1.0036 0.6839 0.041 Uiso calc R 1 . .
H H19I 0.7815 1.0308 0.6178 0.041 Uiso calc R 1 . .
C C20C 0.9770(2) 0.91258(6) 0.46759(12) 0.0299(4) Uani d . 1 . .
H H20G 1.0814 0.9141 0.4724 0.045 Uiso calc R 1 . .
H H20H 0.9197 0.9163 0.4172 0.045 Uiso calc R 1 . .
H H20I 0.9552 0.8890 0.4832 0.045 Uiso calc R 1 . .
C C21C -0.0131(2) 0.71272(6) 0.25332(12) 0.0330(5) Uani d . 1 . .
H H21G -0.1110 0.7146 0.2587 0.049 Uiso calc R 1 . .
H H21H 0.0604 0.7149 0.3006 0.049 Uiso calc R 1 . .
H H21I -0.0026 0.6896 0.2322 0.049 Uiso calc R 1 . .
C C22C 0.2219(2) 0.66088(5) 0.05013(11) 0.0283(4) Uani d . 1 . .
H H22G 0.2587 0.6449 0.0200 0.042 Uiso calc R 1 . .
H H22H 0.1352 0.6734 0.0202 0.042 Uiso calc R 1 . .
H H22I 0.1960 0.6471 0.0870 0.042 Uiso calc R 1 . .
C C23C 0.6505(2) 0.76178(5) 0.16901(12) 0.0302(5) Uani d . 1 . .
H H23G 0.7337 0.7574 0.1511 0.045 Uiso calc R 1 . .
H H23H 0.6843 0.7625 0.2217 0.045 Uiso calc R 1 . .
H H23I 0.6051 0.7845 0.1504 0.045 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1A O2A C18A . . 118.38(15) ?
C3A O3A C19A . . 117.03(16) ?
C4A O4A C20A . . 116.68(15) ?
C13A O5A C21A . . 114.34(14) ?
C15A O6A C22A . . 116.90(14) ?
C16A O7A C23A . . 116.30(14) ?
O2A C1A C2A . . 122.55(16) ?
O2A C1A C6A . . 116.50(16) ?
C2A C1A C6A . . 120.95(17) ?
C3A C2A C1A . . 120.04(17) ?
C3A C2A H2AA . . 120.0 ?
C1A C2A H2AA . . 120.0 ?
O3A C3A C2A . . 124.48(17) ?
O3A C3A C4A . . 115.16(17) ?
C2A C3A C4A . . 120.34(17) ?
O4A C4A C5A . . 126.01(17) ?
O4A C4A C3A . . 115.09(16) ?
C5A C4A C3A . . 118.90(17) ?
C4A C5A C6A . . 122.12(17) ?
C4A C5A H5AA . . 118.9 ?
C6A C5A H5AA . . 118.9 ?
C1A C6A C5A . . 117.64(16) ?
C1A C6A C7A . . 120.82(16) ?
C5A C6A C7A . . 121.53(16) ?
C8A C7A C6A . . 125.57(16) ?
C8A C7A H7AA . . 117.2 ?
C6A C7A H7AA . . 117.2 ?
C7A C8A C9A . . 122.90(16) ?
C7A C8A H8AA . . 118.6 ?
C9A C8A H8AA . . 118.6 ?
O1A C9A C8A . . 123.11(16) ?
O1A C9A C10A . . 122.22(16) ?
C8A C9A C10A . . 114.65(15) ?
C11A C10A C9A . . 122.98(16) ?
C11A C10A H10A . . 118.5 ?
C9A C10A H10A . . 118.5 ?
C10A C11A C12A . . 126.25(16) ?
C10A C11A H11A . . 116.9 ?
C12A C11A H11A . . 116.9 ?
C13A C12A C17A . . 117.40(16) ?
C13A C12A C11A . . 120.89(16) ?
C17A C12A C11A . . 121.71(16) ?
O5A C13A C12A . . 119.63(16) ?
O5A C13A C14A . . 118.70(16) ?
C12A C13A C14A . . 121.61(16) ?
C15A C14A C13A . . 119.79(16) ?
C15A C14A H14A . . 120.1 ?
C13A C14A H14A . . 120.1 ?
O6A C15A C14A . . 124.94(16) ?
O6A C15A C16A . . 115.38(15) ?
C14A C15A C16A . . 119.68(16) ?
C17A C16A O7A . . 125.07(16) ?
C17A C16A C15A . . 119.80(16) ?
O7A C16A C15A . . 115.13(15) ?
C16A C17A C12A . . 121.71(16) ?
C16A C17A H17A . . 119.1 ?
C12A C17A H17A . . 119.1 ?
O2A C18A H18A . . 109.5 ?
O2A C18A H18B . . 109.5 ?
H18A C18A H18B . . 109.5 ?
O2A C18A H18C . . 109.5 ?
H18A C18A H18C . . 109.5 ?
H18B C18A H18C . . 109.5 ?
O3A C19A H19A . . 109.5 ?
O3A C19A H19B . . 109.5 ?
H19A C19A H19B . . 109.5 ?
O3A C19A H19C . . 109.5 ?
H19A C19A H19C . . 109.5 ?
H19B C19A H19C . . 109.5 ?
O4A C20A H20A . . 109.5 ?
O4A C20A H20B . . 109.5 ?
H20A C20A H20B . . 109.5 ?
O4A C20A H20C . . 109.5 ?
H20A C20A H20C . . 109.5 ?
H20B C20A H20C . . 109.5 ?
O5A C21A H21A . . 109.5 ?
O5A C21A H21B . . 109.5 ?
H21A C21A H21B . . 109.5 ?
O5A C21A H21C . . 109.5 ?
H21A C21A H21C . . 109.5 ?
H21B C21A H21C . . 109.5 ?
O6A C22A H22A . . 109.5 ?
O6A C22A H22B . . 109.5 ?
H22A C22A H22B . . 109.5 ?
O6A C22A H22C . . 109.5 ?
H22A C22A H22C . . 109.5 ?
H22B C22A H22C . . 109.5 ?
O7A C23A H23A . . 109.5 ?
O7A C23A H23B . . 109.5 ?
H23A C23A H23B . . 109.5 ?
O7A C23A H23C . . 109.5 ?
H23A C23A H23C . . 109.5 ?
H23B C23A H23C . . 109.5 ?
C1B O2B C18B . . 119.11(14) ?
C3B O3B C19B . . 117.48(15) ?
C4B O4B C20B . . 116.76(15) ?
C13B O5B C21B . . 116.60(13) ?
C15B O6B C22B . . 116.72(14) ?
C16B O7B C23B . . 115.94(14) ?
O2B C1B C6B . . 116.44(15) ?
O2B C1B C2B . . 123.29(16) ?
C6B C1B C2B . . 120.27(16) ?
C3B C2B C1B . . 119.69(16) ?
C3B C2B H2BA . . 120.2 ?
C1B C2B H2BA . . 120.2 ?
O3B C3B C2B . . 124.24(16) ?
O3B C3B C4B . . 114.66(16) ?
C2B C3B C4B . . 121.10(16) ?
O4B C4B C5B . . 125.85(17) ?
O4B C4B C3B . . 115.39(16) ?
C5B C4B C3B . . 118.76(17) ?
C4B C5B C6B . . 121.41(17) ?
C4B C5B H5BA . . 119.3 ?
C6B C5B H5BA . . 119.3 ?
C1B C6B C5B . . 118.77(16) ?
C1B C6B C7B . . 119.06(16) ?
C5B C6B C7B . . 122.17(16) ?
C8B C7B C6B . . 127.45(16) ?
C8B C7B H7BA . . 116.3 ?
C6B C7B H7BA . . 116.3 ?
C7B C8B C9B . . 121.37(16) ?
C7B C8B H8BA . . 119.3 ?
C9B C8B H8BA . . 119.3 ?
O1B C9B C10B . . 122.79(15) ?
O1B C9B C8B . . 123.08(16) ?
C10B C9B C8B . . 114.11(15) ?
C11B C10B C9B . . 124.36(16) ?
C11B C10B H10B . . 117.8 ?
C9B C10B H10B . . 117.8 ?
C10B C11B C12B . . 124.00(15) ?
C10B C11B H11B . . 118.0 ?
C12B C11B H11B . . 118.0 ?
C13B C12B C17B . . 117.80(15) ?
C13B C12B C11B . . 121.06(15) ?
C17B C12B C11B . . 121.12(15) ?
O5B C13B C14B . . 122.15(15) ?
O5B C13B C12B . . 116.78(14) ?
C14B C13B C12B . . 121.07(15) ?
C15B C14B C13B . . 119.85(15) ?
C15B C14B H14B . . 120.1 ?
C13B C14B H14B . . 120.1 ?
O6B C15B C14B . . 124.72(15) ?
O6B C15B C16B . . 115.41(15) ?
C14B C15B C16B . . 119.86(15) ?
O7B C16B C17B . . 124.78(15) ?
O7B C16B C15B . . 115.77(15) ?
C17B C16B C15B . . 119.45(15) ?
C16B C17B C12B . . 121.93(16) ?
C16B C17B H17B . . 119.0 ?
C12B C17B H17B . . 119.0 ?
O2B C18B H18D . . 109.5 ?
O2B C18B H18E . . 109.5 ?
H18D C18B H18E . . 109.5 ?
O2B C18B H18F . . 109.5 ?
H18D C18B H18F . . 109.5 ?
H18E C18B H18F . . 109.5 ?
O3B C19B H19D . . 109.5 ?
O3B C19B H19E . . 109.5 ?
H19D C19B H19E . . 109.5 ?
O3B C19B H19F . . 109.5 ?
H19D C19B H19F . . 109.5 ?
H19E C19B H19F . . 109.5 ?
O4B C20B H20D . . 109.5 ?
O4B C20B H20E . . 109.5 ?
H20D C20B H20E . . 109.5 ?
O4B C20B H20F . . 109.5 ?
H20D C20B H20F . . 109.5 ?
H20E C20B H20F . . 109.5 ?
O5B C21B H21D . . 109.5 ?
O5B C21B H21E . . 109.5 ?
H21D C21B H21E . . 109.5 ?
O5B C21B H21F . . 109.5 ?
H21D C21B H21F . . 109.5 ?
H21E C21B H21F . . 109.5 ?
O6B C22B H22D . . 109.5 ?
O6B C22B H22E . . 109.5 ?
H22D C22B H22E . . 109.5 ?
O6B C22B H22F . . 109.5 ?
H22D C22B H22F . . 109.5 ?
H22E C22B H22F . . 109.5 ?
O7B C23B H23D . . 109.5 ?
O7B C23B H23E . . 109.5 ?
H23D C23B H23E . . 109.5 ?
O7B C23B H23F . . 109.5 ?
H23D C23B H23F . . 109.5 ?
H23E C23B H23F . . 109.5 ?
C1C O2C C18C . . 118.19(14) ?
C3C O3C C19C . . 117.77(14) ?
C4C O4C C20C . . 116.72(14) ?
C13C O5C C21C . . 113.38(14) ?
C15C O6C C22C . . 116.48(14) ?
C16C O7C C23C . . 115.83(14) ?
O2C C1C C2C . . 123.35(15) ?
O2C C1C C6C . . 115.95(15) ?
C2C C1C C6C . . 120.70(15) ?
C3C C2C C1C . . 119.73(16) ?
C3C C2C H2CA . . 120.1 ?
C1C C2C H2CA . . 120.1 ?
O3C C3C C2C . . 124.29(16) ?
O3C C3C C4C . . 114.83(15) ?
C2C C3C C4C . . 120.88(15) ?
O4C C4C C5C . . 125.64(16) ?
O4C C4C C3C . . 115.35(15) ?
C5C C4C C3C . . 119.01(16) ?
C4C C5C C6C . . 121.57(16) ?
C4C C5C H5CA . . 119.2 ?
C6C C5C H5CA . . 119.2 ?
C1C C6C C5C . . 118.11(15) ?
C1C C6C C7C . . 119.90(15) ?
C5C C6C C7C . . 121.98(15) ?
C8C C7C C6C . . 127.18(16) ?
C8C C7C H7CA . . 116.4 ?
C6C C7C H7CA . . 116.4 ?
C7C C8C C9C . . 121.77(15) ?
C7C C8C H8CA . . 119.1 ?
C9C C8C H8CA . . 119.1 ?
O1C C9C C10C . . 123.05(15) ?
O1C C9C C8C . . 122.05(15) ?
C10C C9C C8C . . 114.90(14) ?
C11C C10C C9C . . 123.76(15) ?
C11C C10C H10C . . 118.1 ?
C9C C10C H10C . . 118.1 ?
C10C C11C C12C . . 124.63(15) ?
C10C C11C H11C . . 117.7 ?
C12C C11C H11C . . 117.7 ?
C13C C12C C17C . . 117.36(15) ?
C13C C12C C11C . . 121.21(15) ?
C17C C12C C11C . . 121.40(15) ?
O5C C13C C12C . . 119.15(15) ?
O5C C13C C14C . . 119.10(15) ?
C12C C13C C14C . . 121.74(15) ?
C15C C14C C13C . . 120.00(16) ?
C15C C14C H14C . . 120.0 ?
C13C C14C H14C . . 120.0 ?
O6C C15C C14C . . 125.29(16) ?
O6C C15C C16C . . 115.24(15) ?
C14C C15C C16C . . 119.47(16) ?
C17C C16C O7C . . 125.18(16) ?
C17C C16C C15C . . 119.61(16) ?
O7C C16C C15C . . 115.21(15) ?
C16C C17C C12C . . 121.81(16) ?
C16C C17C H17C . . 119.1 ?
C12C C17C H17C . . 119.1 ?
O2C C18C H18G . . 109.5 ?
O2C C18C H18H . . 109.5 ?
H18G C18C H18H . . 109.5 ?
O2C C18C H18I . . 109.5 ?
H18G C18C H18I . . 109.5 ?
H18H C18C H18I . . 109.5 ?
O3C C19C H19G . . 109.5 ?
O3C C19C H19H . . 109.5 ?
H19G C19C H19H . . 109.5 ?
O3C C19C H19I . . 109.5 ?
H19G C19C H19I . . 109.5 ?
H19H C19C H19I . . 109.5 ?
O4C C20C H20G . . 109.5 ?
O4C C20C H20H . . 109.5 ?
H20G C20C H20H . . 109.5 ?
O4C C20C H20I . . 109.5 ?
H20G C20C H20I . . 109.5 ?
H20H C20C H20I . . 109.5 ?
O5C C21C H21G . . 109.5 ?
O5C C21C H21H . . 109.5 ?
H21G C21C H21H . . 109.5 ?
O5C C21C H21I . . 109.5 ?
H21G C21C H21I . . 109.5 ?
H21H C21C H21I . . 109.5 ?
O6C C22C H22G . . 109.5 ?
O6C C22C H22H . . 109.5 ?
H22G C22C H22H . . 109.5 ?
O6C C22C H22I . . 109.5 ?
H22G C22C H22I . . 109.5 ?
H22H C22C H22I . . 109.5 ?
O7C C23C H23G . . 109.5 ?
O7C C23C H23H . . 109.5 ?
H23G C23C H23H . . 109.5 ?
O7C C23C H23I . . 109.5 ?
H23G C23C H23I . . 109.5 ?
H23H C23C H23I . . 109.5 ?
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
O1A C9A . 1.230(2) ?
O2A C1A . 1.372(2) ?
O2A C18A . 1.435(2) ?
O3A C3A . 1.363(2) ?
O3A C19A . 1.427(2) ?
O4A C4A . 1.367(2) ?
O4A C20A . 1.426(2) ?
O5A C13A . 1.386(2) ?
O5A C21A . 1.433(2) ?
O6A C15A . 1.363(2) ?
O6A C22A . 1.433(2) ?
O7A C16A . 1.373(2) ?
O7A C23A . 1.425(2) ?
C1A C2A . 1.396(3) ?
C1A C6A . 1.403(2) ?
C2A C3A . 1.386(3) ?
C2A H2AA . 0.9300 ?
C3A C4A . 1.413(3) ?
C4A C5A . 1.376(2) ?
C5A C6A . 1.415(2) ?
C5A H5AA . 0.9300 ?
C6A C7A . 1.460(2) ?
C7A C8A . 1.343(2) ?
C7A H7AA . 0.9300 ?
C8A C9A . 1.472(2) ?
C8A H8AA . 0.9300 ?
C9A C10A . 1.479(2) ?
C10A C11A . 1.340(2) ?
C10A H10A . 0.9300 ?
C11A C12A . 1.462(2) ?
C11A H11A . 0.9300 ?
C12A C13A . 1.394(2) ?
C12A C17A . 1.417(2) ?
C13A C14A . 1.400(3) ?
C14A C15A . 1.385(2) ?
C14A H14A . 0.9300 ?
C15A C16A . 1.414(2) ?
C16A C17A . 1.371(2) ?
C17A H17A . 0.9300 ?
C18A H18A . 0.9600 ?
C18A H18B . 0.9600 ?
C18A H18C . 0.9600 ?
C19A H19A . 0.9600 ?
C19A H19B . 0.9600 ?
C19A H19C . 0.9600 ?
C20A H20A . 0.9600 ?
C20A H20B . 0.9600 ?
C20A H20C . 0.9600 ?
C21A H21A . 0.9600 ?
C21A H21B . 0.9600 ?
C21A H21C . 0.9600 ?
C22A H22A . 0.9600 ?
C22A H22B . 0.9600 ?
C22A H22C . 0.9600 ?
C23A H23A . 0.9600 ?
C23A H23B . 0.9600 ?
C23A H23C . 0.9600 ?
O1B C9B . 1.230(2) ?
O2B C1B . 1.365(2) ?
O2B C18B . 1.428(2) ?
O3B C3B . 1.366(2) ?
O3B C19B . 1.425(2) ?
O4B C4B . 1.366(2) ?
O4B C20B . 1.428(2) ?
O5B C13B . 1.374(2) ?
O5B C21B . 1.419(2) ?
O6B C15B . 1.364(2) ?
O6B C22B . 1.435(2) ?
O7B C16B . 1.370(2) ?
O7B C23B . 1.425(2) ?
C1B C6B . 1.398(2) ?
C1B C2B . 1.404(2) ?
C2B C3B . 1.381(3) ?
C2B H2BA . 0.9300 ?
C3B C4B . 1.408(3) ?
C4B C5B . 1.379(2) ?
C5B C6B . 1.411(2) ?
C5B H5BA . 0.9300 ?
C6B C7B . 1.459(2) ?
C7B C8B . 1.337(3) ?
C7B H7BA . 0.9300 ?
C8B C9B . 1.477(2) ?
C8B H8BA . 0.9300 ?
C9B C10B . 1.470(2) ?
C10B C11B . 1.338(2) ?
C10B H10B . 0.9300 ?
C11B C12B . 1.461(2) ?
C11B H11B . 0.9300 ?
C12B C13B . 1.401(2) ?
C12B C17B . 1.407(2) ?
C13B C14B . 1.399(2) ?
C14B C15B . 1.385(2) ?
C14B H14B . 0.9300 ?
C15B C16B . 1.415(2) ?
C16B C17B . 1.371(2) ?
C17B H17B . 0.9300 ?
C18B H18D . 0.9600 ?
C18B H18E . 0.9600 ?
C18B H18F . 0.9600 ?
C19B H19D . 0.9600 ?
C19B H19E . 0.9600 ?
C19B H19F . 0.9600 ?
C20B H20D . 0.9600 ?
C20B H20E . 0.9600 ?
C20B H20F . 0.9600 ?
C21B H21D . 0.9600 ?
C21B H21E . 0.9600 ?
C21B H21F . 0.9600 ?
C22B H22D . 0.9600 ?
C22B H22E . 0.9600 ?
C22B H22F . 0.9600 ?
C23B H23D . 0.9600 ?
C23B H23E . 0.9600 ?
C23B H23F . 0.9600 ?
O1C C9C . 1.232(2) ?
O2C C1C . 1.368(2) ?
O2C C18C . 1.430(2) ?
O3C C3C . 1.363(2) ?
O3C C19C . 1.428(2) ?
O4C C4C . 1.368(2) ?
O4C C20C . 1.426(2) ?
O5C C13C . 1.386(2) ?
O5C C21C . 1.423(2) ?
O6C C15C . 1.360(2) ?
O6C C22C . 1.439(2) ?
O7C C16C . 1.369(2) ?
O7C C23C . 1.433(2) ?
C1C C2C . 1.401(2) ?
C1C C6C . 1.403(2) ?
C2C C3C . 1.381(2) ?
C2C H2CA . 0.9300 ?
C3C C4C . 1.410(2) ?
C4C C5C . 1.376(2) ?
C5C C6C . 1.417(2) ?
C5C H5CA . 0.9300 ?
C6C C7C . 1.452(2) ?
C7C C8C . 1.339(2) ?
C7C H7CA . 0.9300 ?
C8C C9C . 1.476(2) ?
C8C H8CA . 0.9300 ?
C9C C10C . 1.470(2) ?
C10C C11C . 1.344(2) ?
C10C H10C . 0.9300 ?
C11C C12C . 1.456(2) ?
C11C H11C . 0.9300 ?
C12C C13C . 1.395(2) ?
C12C C17C . 1.414(2) ?
C13C C14C . 1.395(2) ?
C14C C15C . 1.379(2) ?
C14C H14C . 0.9300 ?
C15C C16C . 1.425(2) ?
C16C C17C . 1.369(2) ?
C17C H17C . 0.9300 ?
C18C H18G . 0.9600 ?
C18C H18H . 0.9600 ?
C18C H18I . 0.9600 ?
C19C H19G . 0.9600 ?
C19C H19H . 0.9600 ?
C19C H19I . 0.9600 ?
C20C H20G . 0.9600 ?
C20C H20H . 0.9600 ?
C20C H20I . 0.9600 ?
C21C H21G . 0.9600 ?
C21C H21H . 0.9600 ?
C21C H21I . 0.9600 ?
C22C H22G . 0.9600 ?
C22C H22H . 0.9600 ?
C22C H22I . 0.9600 ?
C23C H23G . 0.9600 ?
C23C H23H . 0.9600 ?
C23C H23I . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C10B H10B O1C 1_655 0.93 2.29 3.149(2) 153 y
C10C H10C O1B 1_555 0.93 2.33 3.195(2) 155 y
C14B H14B O1A 3_676 0.93 2.52 3.353(2) 149 y
C21A H21B O3A 3_777 0.96 2.49 3.301(2) 142 y
C22A H22C O7C 4_576 0.96 2.50 3.435(2) 165 y
C22B H22D O2A 1_554 0.96 2.50 3.407(2) 158 y
C22B H22F O1A 3_676 0.96 2.58 3.227(2) 125 y
C23A H23A O5A 1_655 0.96 2.52 3.308(2) 140 y
C23A H23C O3C 1_555 0.96 2.53 3.452(2) 161 y
C23C H23G O5C 1_655 0.96 2.54 3.305(2) 136 y
C18C H18H Cg4 3_676 0.96 2.80 3.678(2) 152 y
C20A H20B Cg3 3_776 0.96 2.94 3.855(2) 159 y
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C18A O2A C1A C2A . . . . -3.7(2) ?
C18A O2A C1A C6A . . . . 177.34(16) ?
O2A C1A C2A C3A . . . . -178.51(16) ?
C6A C1A C2A C3A . . . . 0.4(3) ?
C19A O3A C3A C2A . . . . -0.2(3) ?
C19A O3A C3A C4A . . . . 178.80(16) ?
C1A C2A C3A O3A . . . . 178.18(16) ?
C1A C2A C3A C4A . . . . -0.8(3) ?
C20A O4A C4A C5A . . . . 3.8(3) ?
C20A O4A C4A C3A . . . . -176.10(17) ?
O3A C3A C4A O4A . . . . 1.9(2) ?
C2A C3A C4A O4A . . . . -179.01(16) ?
O3A C3A C4A C5A . . . . -178.01(16) ?
C2A C3A C4A C5A . . . . 1.1(3) ?
O4A C4A C5A C6A . . . . 179.13(17) ?
C3A C4A C5A C6A . . . . -1.0(3) ?
O2A C1A C6A C5A . . . . 178.71(15) ?
C2A C1A C6A C5A . . . . -0.3(3) ?
O2A C1A C6A C7A . . . . -0.8(2) ?
C2A C1A C6A C7A . . . . -179.84(16) ?
C4A C5A C6A C1A . . . . 0.6(3) ?
C4A C5A C6A C7A . . . . -179.88(16) ?
C1A C6A C7A C8A . . . . -177.55(17) ?
C5A C6A C7A C8A . . . . 2.9(3) ?
C6A C7A C8A C9A . . . . -175.45(16) ?
C7A C8A C9A O1A . . . . -8.2(3) ?
C7A C8A C9A C10A . . . . 170.30(16) ?
O1A C9A C10A C11A . . . . -4.0(3) ?
C8A C9A C10A C11A . . . . 177.49(16) ?
C9A C10A C11A C12A . . . . -179.03(16) ?
C10A C11A C12A C13A . . . . -179.58(17) ?
C10A C11A C12A C17A . . . . 0.4(3) ?
C21A O5A C13A C12A . . . . -111.48(18) ?
C21A O5A C13A C14A . . . . 71.4(2) ?
C17A C12A C13A O5A . . . . -175.63(15) ?
C11A C12A C13A O5A . . . . 4.3(2) ?
C17A C12A C13A C14A . . . . 1.4(3) ?
C11A C12A C13A C14A . . . . -178.64(16) ?
O5A C13A C14A C15A . . . . 176.04(16) ?
C12A C13A C14A C15A . . . . -1.0(3) ?
C22A O6A C15A C14A . . . . 1.1(3) ?
C22A O6A C15A C16A . . . . -177.98(15) ?
C13A C14A C15A O6A . . . . -179.14(16) ?
C13A C14A C15A C16A . . . . -0.1(3) ?
C23A O7A C16A C17A . . . . -14.4(3) ?
C23A O7A C16A C15A . . . . 164.98(16) ?
O6A C15A C16A C17A . . . . 179.90(15) ?
C14A C15A C16A C17A . . . . 0.8(3) ?
O6A C15A C16A O7A . . . . 0.5(2) ?
C14A C15A C16A O7A . . . . -178.62(16) ?
O7A C16A C17A C12A . . . . 178.97(16) ?
C15A C16A C17A C12A . . . . -0.3(3) ?
C13A C12A C17A C16A . . . . -0.7(3) ?
C11A C12A C17A C16A . . . . 179.33(16) ?
C18B O2B C1B C6B . . . . -179.45(16) ?
C18B O2B C1B C2B . . . . 1.4(3) ?
O2B C1B C2B C3B . . . . 179.33(17) ?
C6B C1B C2B C3B . . . . 0.2(3) ?
C19B O3B C3B C2B . . . . 3.5(3) ?
C19B O3B C3B C4B . . . . -176.27(16) ?
C1B C2B C3B O3B . . . . -179.63(17) ?
C1B C2B C3B C4B . . . . 0.2(3) ?
C20B O4B C4B C5B . . . . 4.4(3) ?
C20B O4B C4B C3B . . . . -176.09(18) ?
O3B C3B C4B O4B . . . . -0.2(2) ?
C2B C3B C4B O4B . . . . 179.97(17) ?
O3B C3B C4B C5B . . . . 179.36(16) ?
C2B C3B C4B C5B . . . . -0.5(3) ?
O4B C4B C5B C6B . . . . 179.85(17) ?
C3B C4B C5B C6B . . . . 0.3(3) ?
O2B C1B C6B C5B . . . . -179.52(16) ?
C2B C1B C6B C5B . . . . -0.4(3) ?
O2B C1B C6B C7B . . . . 0.1(2) ?
C2B C1B C6B C7B . . . . 179.22(16) ?
C4B C5B C6B C1B . . . . 0.1(3) ?
C4B C5B C6B C7B . . . . -179.51(17) ?
C1B C6B C7B C8B . . . . 176.72(18) ?
C5B C6B C7B C8B . . . . -3.7(3) ?
C6B C7B C8B C9B . . . . -179.50(17) ?
C7B C8B C9B O1B . . . . -6.0(3) ?
C7B C8B C9B C10B . . . . 172.61(17) ?
O1B C9B C10B C11B . . . . 5.5(3) ?
C8B C9B C10B C11B . . . . -173.08(17) ?
C9B C10B C11B C12B . . . . 176.23(16) ?
C10B C11B C12B C13B . . . . -166.56(17) ?
C10B C11B C12B C17B . . . . 11.8(3) ?
C21B O5B C13B C14B . . . . -30.2(2) ?
C21B O5B C13B C12B . . . . 150.82(16) ?
C17B C12B C13B O5B . . . . -179.65(15) ?
C11B C12B C13B O5B . . . . -1.3(2) ?
C17B C12B C13B C14B . . . . 1.4(2) ?
C11B C12B C13B C14B . . . . 179.73(16) ?
O5B C13B C14B C15B . . . . 179.36(15) ?
C12B C13B C14B C15B . . . . -1.7(3) ?
C22B O6B C15B C14B . . . . -7.6(3) ?
C22B O6B C15B C16B . . . . 171.36(16) ?
C13B C14B C15B O6B . . . . 179.04(16) ?
C13B C14B C15B C16B . . . . 0.2(3) ?
C23B O7B C16B C17B . . . . 9.6(2) ?
C23B O7B C16B C15B . . . . -169.73(15) ?
O6B C15B C16B O7B . . . . 2.1(2) ?
C14B C15B C16B O7B . . . . -178.93(15) ?
O6B C15B C16B C17B . . . . -177.28(15) ?
C14B C15B C16B C17B . . . . 1.7(2) ?
O7B C16B C17B C12B . . . . 178.63(15) ?
C15B C16B C17B C12B . . . . -2.1(3) ?
C13B C12B C17B C16B . . . . 0.6(2) ?
C11B C12B C17B C16B . . . . -177.81(16) ?
C18C O2C C1C C2C . . . . -3.9(2) ?
C18C O2C C1C C6C . . . . 176.17(15) ?
O2C C1C C2C C3C . . . . -179.51(16) ?
C6C C1C C2C C3C . . . . 0.4(3) ?
C19C O3C C3C C2C . . . . -1.7(2) ?
C19C O3C C3C C4C . . . . 177.40(16) ?
C1C C2C C3C O3C . . . . 178.69(16) ?
C1C C2C C3C C4C . . . . -0.3(3) ?
C20C O4C C4C C5C . . . . -4.3(3) ?
C20C O4C C4C C3C . . . . 176.31(16) ?
O3C C3C C4C O4C . . . . 0.6(2) ?
C2C C3C C4C O4C . . . . 179.66(15) ?
O3C C3C C4C C5C . . . . -178.86(15) ?
C2C C3C C4C C5C . . . . 0.2(3) ?
O4C C4C C5C C6C . . . . -179.61(16) ?
C3C C4C C5C C6C . . . . -0.2(3) ?
O2C C1C C6C C5C . . . . 179.51(15) ?
C2C C1C C6C C5C . . . . -0.4(2) ?
O2C C1C C6C C7C . . . . -1.6(2) ?
C2C C1C C6C C7C . . . . 178.44(16) ?
C4C C5C C6C C1C . . . . 0.3(3) ?
C4C C5C C6C C7C . . . . -178.49(16) ?
C1C C6C C7C C8C . . . . -168.99(17) ?
C5C C6C C7C C8C . . . . 9.8(3) ?
C6C C7C C8C C9C . . . . -178.94(16) ?
C7C C8C C9C O1C . . . . -3.0(3) ?
C7C C8C C9C C10C . . . . 176.17(16) ?
O1C C9C C10C C11C . . . . -0.7(3) ?
C8C C9C C10C C11C . . . . -179.82(16) ?
C9C C10C C11C C12C . . . . 176.90(16) ?
C10C C11C C12C C13C . . . . 170.52(17) ?
C10C C11C C12C C17C . . . . -11.6(3) ?
C21C O5C C13C C12C . . . . -107.71(19) ?
C21C O5C C13C C14C . . . . 73.5(2) ?
C17C C12C C13C O5C . . . . -179.32(15) ?
C11C C12C C13C O5C . . . . -1.3(2) ?
C17C C12C C13C C14C . . . . -0.6(3) ?
C11C C12C C13C C14C . . . . 177.38(16) ?
O5C C13C C14C C15C . . . . 178.35(16) ?
C12C C13C C14C C15C . . . . -0.4(3) ?
C22C O6C C15C C14C . . . . 0.4(3) ?
C22C O6C C15C C16C . . . . -179.51(16) ?
C13C C14C C15C O6C . . . . -178.86(16) ?
C13C C14C C15C C16C . . . . 1.0(3) ?
C23C O7C C16C C17C . . . . -8.2(3) ?
C23C O7C C16C C15C . . . . 171.17(17) ?
O6C C15C C16C C17C . . . . 179.22(16) ?
C14C C15C C16C C17C . . . . -0.7(3) ?
O6C C15C C16C O7C . . . . -0.2(2) ?
C14C C15C C16C O7C . . . . 179.96(16) ?
O7C C16C C17C C12C . . . . 178.97(17) ?
C15C C16C C17C C12C . . . . -0.3(3) ?
C13C C12C C17C C16C . . . . 1.0(3) ?
C11C C12C C17C C16C . . . . -177.03(17) ?
