#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/11/2221130.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_2221130
loop_
_publ_author_name
'Nallasivam, Angannan'
'Nethaji, Munirathinam'
'Vembu, Nagarajan'
'Ragunathan, Venkatraman'
'Sulochana, Nagarajan'
_publ_section_title
;
 5,7-Dimethoxy-2-phenyl-4H-chromen-4-one
;
_journal_coeditor_code           LH2766
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o504
_journal_page_last               o505
_journal_paper_doi               10.1107/S1600536809003948
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C17 H14 O4'
_chemical_formula_moiety         'C17 H14 O4'
_chemical_formula_sum            'C17 H14 O4'
_chemical_formula_weight         282.28
_chemical_melting_point_gt       413
_chemical_melting_point_lt       415
_chemical_name_common
;
5,7-Dimethoxy-2-phenyl benzopyran-4H-one
;
_chemical_name_systematic
;
5,7-Dimethoxy-2-phenyl-4H-chromen-4-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.414(4)
_cell_angle_beta                 102.723(4)
_cell_angle_gamma                91.916(4)
_cell_formula_units_Z            4
_cell_length_a                   7.3938(17)
_cell_length_b                   11.430(3)
_cell_length_c                   16.547(4)
_cell_measurement_reflns_used    547
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.67
_cell_volume                     1361.5(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15401
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9772
_exptl_absorpt_correction_T_min  0.9668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.170
_refine_ls_extinction_coef       0.051(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0509P)²+0.201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                3897
_reflns_number_total             6096
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2766.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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               2221130
_cod_database_fobs_code          2221130
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.84670(17) 0.61660(10) 0.25891(7) 0.0474(3) Uani d . 1 . .
C C2A 0.7660(2) 0.57055(15) 0.18112(10) 0.0424(4) Uani d . 1 . .
C C3A 0.7470(3) 0.63612(16) 0.11527(11) 0.0511(5) Uani d . 1 . .
H H3A 0.6915 0.6014 0.0635 0.0716(16) Uiso calc R 1 . .
C C4A 0.8077(3) 0.75819(17) 0.11977(12) 0.0534(5) Uani d . 1 . .
C C5A 0.9527(3) 0.92519(15) 0.22512(12) 0.0482(4) Uani d . 1 . .
C C6A 1.0295(3) 0.96129(16) 0.30639(12) 0.0506(5) Uani d . 1 . .
H H6A 1.0710 1.0390 0.3193 0.0716(16) Uiso calc R 1 . .
C C7A 1.0455(3) 0.88267(16) 0.36930(11) 0.0471(4) Uani d . 1 . .
C C8A 0.9833(2) 0.76767(15) 0.35194(11) 0.0459(4) Uani d . 1 . .
H H8A 0.9931 0.7148 0.3937 0.0716(16) Uiso calc R 1 . .
C C9A 0.9053(2) 0.73324(14) 0.26986(11) 0.0416(4) Uani d . 1 . .
C C10A 0.8873(2) 0.80697(15) 0.20411(11) 0.0437(4) Uani d . 1 . .
O O11A 0.7924(3) 0.81279(13) 0.05644(9) 0.0885(6) Uani d . 1 . .
O O12A 0.9347(2) 0.99695(11) 0.16087(8) 0.0626(4) Uani d . 1 . .
C C13A 1.0217(3) 1.11127(17) 0.17698(14) 0.0670(6) Uani d . 1 . .
H H13A 0.9654 1.1550 0.2150 0.0795(19) Uiso calc R 1 . .
H H13B 1.0068 1.1507 0.1260 0.0795(19) Uiso calc R 1 . .
H H13C 1.1515 1.1051 0.2008 0.0795(19) Uiso calc R 1 . .
O O14A 1.1259(2) 0.92860(11) 0.44691(8) 0.0607(4) Uani d . 1 . .
C C15A 1.1399(3) 0.85301(18) 0.51405(12) 0.0651(6) Uani d . 1 . .
H H15A 1.0180 0.8247 0.5172 0.0795(19) Uiso calc R 1 . .
H H15B 1.1978 0.8955 0.5650 0.0795(19) Uiso calc R 1 . .
H H15C 1.2131 0.7879 0.5052 0.0795(19) Uiso calc R 1 . .
C C16A 0.7055(2) 0.44676(15) 0.18240(10) 0.0419(4) Uani d . 1 . .
C C17A 0.7040(3) 0.39431(16) 0.25611(11) 0.0525(5) Uani d . 1 . .
H H17A 0.7461 0.4370 0.3062 0.0716(16) Uiso calc R 1 . .
C C18A 0.6406(3) 0.27909(17) 0.25620(13) 0.0596(5) Uani d . 1 . .
H H18A 0.6410 0.2451 0.3063 0.0716(16) Uiso calc R 1 . .
C C19A 0.5772(3) 0.21453(17) 0.18291(13) 0.0583(5) Uani d . 1 . .
H H19A 0.5341 0.1372 0.1832 0.0716(16) Uiso calc R 1 . .
C C20A 0.5780(3) 0.26564(17) 0.10883(13) 0.0591(5) Uani d . 1 . .
H H20A 0.5342 0.2227 0.0589 0.0716(16) Uiso calc R 1 . .
C C21A 0.6430(3) 0.37968(16) 0.10844(11) 0.0521(5) Uani d . 1 . .
H H21A 0.6455 0.4125 0.0582 0.0716(16) Uiso calc R 1 . .
O O1B 0.47575(17) 0.66672(10) 0.35030(7) 0.0481(3) Uani d . 1 . .
C C2B 0.5506(2) 0.75030(15) 0.41057(10) 0.0430(4) Uani d . 1 . .
C C3B 0.5514(3) 0.86351(16) 0.39514(11) 0.0482(4) Uani d . 1 . .
H H3B 0.5994 0.9175 0.4389 0.0716(16) Uiso calc R 1 . .
C C4B 0.4812(2) 0.90719(15) 0.31364(11) 0.0458(4) Uani d . 1 . .
C C5B 0.3403(2) 0.83268(15) 0.16260(11) 0.0432(4) Uani d . 1 . .
C C6B 0.2695(3) 0.73982(16) 0.10767(11) 0.0474(4) Uani d . 1 . .
H H6B 0.2246 0.7531 0.0519 0.0716(16) Uiso calc R 1 . .
C C7B 0.2645(2) 0.62654(15) 0.13467(10) 0.0439(4) Uani d . 1 . .
C C8B 0.3323(2) 0.60447(15) 0.21647(10) 0.0425(4) Uani d . 1 . .
H H8B 0.3293 0.5289 0.2350 0.0716(16) Uiso calc R 1 . .
C C9B 0.4054(2) 0.69884(15) 0.27057(10) 0.0397(4) Uani d . 1 . .
C C10B 0.4104(2) 0.81474(14) 0.24840(10) 0.0407(4) Uani d . 1 . .
O O11B 0.4835(2) 1.01305(11) 0.30281(8) 0.0661(4) Uani d . 1 . .
O O12B 0.34727(19) 0.94462(10) 0.13977(8) 0.0578(4) Uani d . 1 . .
C C13B 0.2722(4) 0.96692(18) 0.05480(12) 0.0726(7) Uani d . 1 . .
H H13D 0.3437 0.9288 0.0204 0.0795(19) Uiso calc R 1 . .
H H13E 0.2766 1.0498 0.0478 0.0795(19) Uiso calc R 1 . .
H H13F 0.1457 0.9371 0.0392 0.0795(19) Uiso calc R 1 . .
O O14B 0.19111(19) 0.54206(11) 0.07452(7) 0.0582(4) Uani d . 1 . .
C C15B 0.1540(3) 0.42788(16) 0.09996(12) 0.0571(5) Uani d . 1 . .
H H15D 0.2679 0.3959 0.1280 0.0795(19) Uiso calc R 1 . .
H H15E 0.0984 0.3781 0.0521 0.0795(19) Uiso calc R 1 . .
H H15F 0.0705 0.4326 0.1369 0.0795(19) Uiso calc R 1 . .
C C16B 0.6345(2) 0.69686(16) 0.48880(11) 0.0477(4) Uani d . 1 . .
C C17B 0.7041(3) 0.5870(2) 0.48775(13) 0.0708(6) Uani d . 1 . .
H H17B 0.6916 0.5444 0.4375 0.0716(16) Uiso calc R 1 . .
C C18B 0.7922(4) 0.5393(2) 0.56032(16) 0.0905(8) Uani d . 1 . .
H H18B 0.8401 0.4653 0.5584 0.0716(16) Uiso calc R 1 . .
C C19B 0.8101(4) 0.5986(3) 0.63429(16) 0.0886(9) Uani d . 1 . .
H H19B 0.8713 0.5662 0.6829 0.0716(16) Uiso calc R 1 . .
C C20B 0.7371(4) 0.7066(3) 0.63683(13) 0.0845(8) Uani d . 1 . .
H H20B 0.7460 0.7467 0.6877 0.0716(16) Uiso calc R 1 . .
C C21B 0.6504(3) 0.7572(2) 0.56492(12) 0.0640(6) Uani d . 1 . .
H H21B 0.6029 0.8313 0.5674 0.0716(16) 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
C2A O1A C9A . . 119.71(13) ?
C3A C2A O1A . . 120.94(16) ?
C3A C2A C16A . . 127.26(16) ?
O1A C2A C16A . . 111.79(14) ?
C2A C3A C4A . . 123.68(17) ?
C2A C3A H3A . . 118.2 ?
C4A C3A H3A . . 118.2 ?
O11A C4A C3A . . 120.59(18) ?
O11A C4A C10A . . 124.93(17) ?
C3A C4A C10A . . 114.47(16) ?
O12A C5A C6A . . 123.64(16) ?
O12A C5A C10A . . 115.79(16) ?
C6A C5A C10A . . 120.57(17) ?
C5A C6A C7A . . 120.67(17) ?
C5A C6A H6A . . 119.7 ?
C7A C6A H6A . . 119.7 ?
O14A C7A C8A . . 124.12(17) ?
O14A C7A C6A . . 115.13(16) ?
C8A C7A C6A . . 120.76(17) ?
C7A C8A C9A . . 117.70(16) ?
C7A C8A H8A . . 121.2 ?
C9A C8A H8A . . 121.2 ?
O1A C9A C8A . . 113.28(15) ?
O1A C9A C10A . . 122.35(15) ?
C8A C9A C10A . . 124.36(16) ?
C9A C10A C5A . . 115.92(16) ?
C9A C10A C4A . . 118.78(16) ?
C5A C10A C4A . . 125.28(16) ?
C5A O12A C13A . . 117.71(15) ?
O12A C13A H13A . . 109.5 ?
O12A C13A H13B . . 109.5 ?
H13A C13A H13B . . 109.5 ?
O12A C13A H13C . . 109.5 ?
H13A C13A H13C . . 109.5 ?
H13B C13A H13C . . 109.5 ?
C7A O14A C15A . . 117.48(15) ?
O14A C15A H15A . . 109.5 ?
O14A C15A H15B . . 109.5 ?
H15A C15A H15B . . 109.5 ?
O14A C15A H15C . . 109.5 ?
H15A C15A H15C . . 109.5 ?
H15B C15A H15C . . 109.5 ?
C17A C16A C21A . . 118.04(16) ?
C17A C16A C2A . . 121.46(16) ?
C21A C16A C2A . . 120.47(15) ?
C18A C17A C16A . . 120.81(18) ?
C18A C17A H17A . . 119.6 ?
C16A C17A H17A . . 119.6 ?
C19A C18A C17A . . 120.55(18) ?
C19A C18A H18A . . 119.7 ?
C17A C18A H18A . . 119.7 ?
C18A C19A C20A . . 119.32(18) ?
C18A C19A H19A . . 120.3 ?
C20A C19A H19A . . 120.3 ?
C21A C20A C19A . . 120.36(18) ?
C21A C20A H20A . . 119.8 ?
C19A C20A H20A . . 119.8 ?
C20A C21A C16A . . 120.90(17) ?
C20A C21A H21A . . 119.5 ?
C16A C21A H21A . . 119.5 ?
C2B O1B C9B . . 119.73(13) ?
C3B C2B O1B . . 121.51(15) ?
C3B C2B C16B . . 127.33(16) ?
O1B C2B C16B . . 111.08(15) ?
C2B C3B C4B . . 123.40(17) ?
C2B C3B H3B . . 118.3 ?
C4B C3B H3B . . 118.3 ?
O11B C4B C3B . . 120.83(16) ?
O11B C4B C10B . . 125.04(16) ?
C3B C4B C10B . . 114.12(15) ?
O12B C5B C6B . . 123.15(15) ?
O12B C5B C10B . . 116.05(15) ?
C6B C5B C10B . . 120.80(15) ?
C5B C6B C7B . . 120.73(16) ?
C5B C6B H6B . . 119.6 ?
C7B C6B H6B . . 119.6 ?
O14B C7B C8B . . 123.99(16) ?
O14B C7B C6B . . 115.29(15) ?
C8B C7B C6B . . 120.71(16) ?
C7B C8B C9B . . 117.70(16) ?
C7B C8B H8B . . 121.1 ?
C9B C8B H8B . . 121.1 ?
O1B C9B C8B . . 113.06(14) ?
O1B C9B C10B . . 122.23(15) ?
C8B C9B C10B . . 124.70(15) ?
C9B C10B C5B . . 115.31(15) ?
C9B C10B C4B . . 118.81(15) ?
C5B C10B C4B . . 125.86(15) ?
C5B O12B C13B . . 117.79(14) ?
O12B C13B H13D . . 109.5 ?
O12B C13B H13E . . 109.5 ?
H13D C13B H13E . . 109.5 ?
O12B C13B H13F . . 109.5 ?
H13D C13B H13F . . 109.5 ?
H13E C13B H13F . . 109.5 ?
C7B O14B C15B . . 117.91(13) ?
O14B C15B H15D . . 109.5 ?
O14B C15B H15E . . 109.5 ?
H15D C15B H15E . . 109.5 ?
O14B C15B H15F . . 109.5 ?
H15D C15B H15F . . 109.5 ?
H15E C15B H15F . . 109.5 ?
C17B C16B C21B . . 118.44(18) ?
C17B C16B C2B . . 120.39(17) ?
C21B C16B C2B . . 121.14(18) ?
C16B C17B C18B . . 120.7(2) ?
C16B C17B H17B . . 119.7 ?
C18B C17B H17B . . 119.7 ?
C19B C18B C17B . . 120.9(3) ?
C19B C18B H18B . . 119.5 ?
C17B C18B H18B . . 119.5 ?
C18B C19B C20B . . 119.3(2) ?
C18B C19B H19B . . 120.4 ?
C20B C19B H19B . . 120.4 ?
C19B C20B C21B . . 121.0(2) ?
C19B C20B H20B . . 119.5 ?
C21B C20B H20B . . 119.5 ?
C20B C21B C16B . . 119.7(2) ?
C20B C21B H21B . . 120.2 ?
C16B C21B H21B . . 120.2 ?
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 C2A . 1.369(2) ?
O1A C9A . 1.380(2) ?
C2A C3A . 1.333(2) ?
C2A C16A . 1.472(2) ?
C3A C4A . 1.445(3) ?
C3A H3A . 0.9300 ?
C4A O11A . 1.228(2) ?
C4A C10A . 1.468(3) ?
C5A O12A . 1.356(2) ?
C5A C6A . 1.379(3) ?
C5A C10A . 1.422(2) ?
C6A C7A . 1.392(2) ?
C6A H6A . 0.9300 ?
C7A O14A . 1.365(2) ?
C7A C8A . 1.375(2) ?
C8A C9A . 1.388(2) ?
C8A H8A . 0.9300 ?
C9A C10A . 1.390(2) ?
O12A C13A . 1.425(2) ?
C13A H13A . 0.9600 ?
C13A H13B . 0.9600 ?
C13A H13C . 0.9600 ?
O14A C15A . 1.424(2) ?
C15A H15A . 0.9600 ?
C15A H15B . 0.9600 ?
C15A H15C . 0.9600 ?
C16A C17A . 1.384(2) ?
C16A C21A . 1.395(2) ?
C17A C18A . 1.383(3) ?
C17A H17A . 0.9300 ?
C18A C19A . 1.373(3) ?
C18A H18A . 0.9300 ?
C19A C20A . 1.381(3) ?
C19A H19A . 0.9300 ?
C20A C21A . 1.375(3) ?
C20A H20A . 0.9300 ?
C21A H21A . 0.9300 ?
O1B C2B . 1.362(2) ?
O1B C9B . 1.3773(19) ?
C2B C3B . 1.329(2) ?
C2B C16B . 1.474(2) ?
C3B C4B . 1.450(2) ?
C3B H3B . 0.9300 ?
C4B O11B . 1.231(2) ?
C4B C10B . 1.474(2) ?
C5B O12B . 1.3517(19) ?
C5B C6B . 1.378(2) ?
C5B C10B . 1.426(2) ?
C6B C7B . 1.389(2) ?
C6B H6B . 0.9300 ?
C7B O14B . 1.365(2) ?
C7B C8B . 1.373(2) ?
C8B C9B . 1.387(2) ?
C8B H8B . 0.9300 ?
C9B C10B . 1.391(2) ?
O12B C13B . 1.430(2) ?
C13B H13D . 0.9600 ?
C13B H13E . 0.9600 ?
C13B H13F . 0.9600 ?
O14B C15B . 1.425(2) ?
C15B H15D . 0.9600 ?
C15B H15E . 0.9600 ?
C15B H15F . 0.9600 ?
C16B C17B . 1.374(3) ?
C16B C21B . 1.390(3) ?
C17B C18B . 1.378(3) ?
C17B H17B . 0.9300 ?
C18B C19B . 1.352(4) ?
C18B H18B . 0.9300 ?
C19B C20B . 1.366(4) ?
C19B H19B . 0.9300 ?
C20B C21B . 1.381(3) ?
C20B H20B . 0.9300 ?
C21B H21B . 0.9300 ?
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
C17A H17A O1A . 0.93 2.38 2.713(2) 100.8 y
C13B H13E O11A 2_675 0.96 2.37 3.169(2) 140.9 y
C19A H19A O11B 1_545 0.93 2.57 3.256(2) 131.0 y
C19A H19A O12B 1_545 0.93 2.55 3.442(2) 161.1 y
C13A H13A Cg5 1_565 0.96 3.142 3.838 130.71 y
C15A H15A Cg6 . 0.96 3.164 4.059 155.88 y
C15B H15D Cg5 . 0.96 2.847 3.786 166.25 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
C9A O1A C2A C3A . . . . 1.6(2) ?
C9A O1A C2A C16A . . . . -177.46(14) ?
O1A C2A C3A C4A . . . . -0.1(3) ?
C16A C2A C3A C4A . . . . 178.82(18) ?
C2A C3A C4A O11A . . . . 177.3(2) ?
C2A C3A C4A C10A . . . . -2.1(3) ?
O12A C5A C6A C7A . . . . -179.36(17) ?
C10A C5A C6A C7A . . . . 0.4(3) ?
C5A C6A C7A O14A . . . . 179.18(16) ?
C5A C6A C7A C8A . . . . -0.7(3) ?
O14A C7A C8A C9A . . . . -179.62(16) ?
C6A C7A C8A C9A . . . . 0.3(3) ?
C2A O1A C9A C8A . . . . 179.66(14) ?
C2A O1A C9A C10A . . . . -0.7(2) ?
C7A C8A C9A O1A . . . . -179.81(15) ?
C7A C8A C9A C10A . . . . 0.6(3) ?
O1A C9A C10A C5A . . . . 179.54(15) ?
C8A C9A C10A C5A . . . . -0.9(3) ?
O1A C9A C10A C4A . . . . -1.6(3) ?
C8A C9A C10A C4A . . . . 177.98(16) ?
O12A C5A C10A C9A . . . . -179.87(15) ?
C6A C5A C10A C9A . . . . 0.4(3) ?
O12A C5A C10A C4A . . . . 1.4(3) ?
C6A C5A C10A C4A . . . . -178.39(17) ?
O11A C4A C10A C9A . . . . -176.5(2) ?
C3A C4A C10A C9A . . . . 2.9(3) ?
O11A C4A C10A C5A . . . . 2.2(3) ?
C3A C4A C10A C5A . . . . -178.40(17) ?
C6A C5A O12A C13A . . . . 8.5(3) ?
C10A C5A O12A C13A . . . . -171.26(17) ?
C8A C7A O14A C15A . . . . -2.3(3) ?
C6A C7A O14A C15A . . . . 177.86(17) ?
C3A C2A C16A C17A . . . . -168.56(19) ?
O1A C2A C16A C17A . . . . 10.4(2) ?
C3A C2A C16A C21A . . . . 9.7(3) ?
O1A C2A C16A C21A . . . . -171.29(15) ?
C21A C16A C17A C18A . . . . -0.6(3) ?
C2A C16A C17A C18A . . . . 177.72(17) ?
C16A C17A C18A C19A . . . . -0.3(3) ?
C17A C18A C19A C20A . . . . 0.3(3) ?
C18A C19A C20A C21A . . . . 0.5(3) ?
C19A C20A C21A C16A . . . . -1.5(3) ?
C17A C16A C21A C20A . . . . 1.5(3) ?
C2A C16A C21A C20A . . . . -176.89(17) ?
C9B O1B C2B C3B . . . . 2.6(2) ?
C9B O1B C2B C16B . . . . -174.21(14) ?
O1B C2B C3B C4B . . . . -2.6(3) ?
C16B C2B C3B C4B . . . . 173.59(17) ?
C2B C3B C4B O11B . . . . 179.30(18) ?
C2B C3B C4B C10B . . . . -0.8(3) ?
O12B C5B C6B C7B . . . . -179.50(16) ?
C10B C5B C6B C7B . . . . 0.1(3) ?
C5B C6B C7B O14B . . . . 179.95(16) ?
C5B C6B C7B C8B . . . . -0.9(3) ?
O14B C7B C8B C9B . . . . 179.06(16) ?
C6B C7B C8B C9B . . . . 0.0(3) ?
C2B O1B C9B C8B . . . . -179.34(15) ?
C2B O1B C9B C10B . . . . 1.1(2) ?
C7B C8B C9B O1B . . . . -177.72(15) ?
C7B C8B C9B C10B . . . . 1.8(3) ?
O1B C9B C10B C5B . . . . 176.98(15) ?
C8B C9B C10B C5B . . . . -2.5(3) ?
O1B C9B C10B C4B . . . . -4.5(2) ?
C8B C9B C10B C4B . . . . 176.01(16) ?
O12B C5B C10B C9B . . . . -178.86(15) ?
C6B C5B C10B C9B . . . . 1.5(2) ?
O12B C5B C10B C4B . . . . 2.7(3) ?
C6B C5B C10B C4B . . . . -176.92(17) ?
O11B C4B C10B C9B . . . . -175.93(17) ?
C3B C4B C10B C9B . . . . 4.1(2) ?
O11B C4B C10B C5B . . . . 2.5(3) ?
C3B C4B C10B C5B . . . . -177.47(16) ?
C6B C5B O12B C13B . . . . 1.8(3) ?
C10B C5B O12B C13B . . . . -177.77(17) ?
C8B C7B O14B C15B . . . . 11.0(3) ?
C6B C7B O14B C15B . . . . -169.90(16) ?
C3B C2B C16B C17B . . . . -148.0(2) ?
O1B C2B C16B C17B . . . . 28.5(3) ?
C3B C2B C16B C21B . . . . 30.0(3) ?
O1B C2B C16B C21B . . . . -153.46(17) ?
C21B C16B C17B C18B . . . . -1.8(3) ?
C2B C16B C17B C18B . . . . 176.3(2) ?
C16B C17B C18B C19B . . . . 0.9(4) ?
C17B C18B C19B C20B . . . . 0.9(4) ?
C18B C19B C20B C21B . . . . -1.8(4) ?
C19B C20B C21B C16B . . . . 0.9(4) ?
C17B C16B C21B C20B . . . . 0.9(3) ?
C2B C16B C21B C20B . . . . -177.16(18) ?
