#------------------------------------------------------------------------------
#$Date: 2023-10-10 05:19:25 +0300 (Tue, 10 Oct 2023) $
#$Revision: 286864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/28/2022897.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_2022897
loop_
_publ_author_name
'Rajendrakumar, Satyasree'
'Surampudi Venkata Sai Durga, Anuja'
'Balasubramanian, Sridhar'
_publ_section_title
;
 Strategic synthon approach in obtaining cocrystals and cocrystal
 polymorphs of a high-Z′ system deferiprone -- an anti-thalassemia
 drug
;
_journal_coeditor_code           LO5093
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              946
_journal_page_last               964
_journal_paper_doi               10.1107/S205252062100980X
_journal_volume                  77
_journal_year                    2021
_chemical_formula_moiety         '2(C7 H9 N O2), C6 H6 O3, 2(H2 O)'
_chemical_formula_sum            'C20 H28 N2 O9'
_chemical_formula_weight         440.44
_chemical_name_common            'Deferiprone Phloroglucinol hydrate (2:1:2)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                91.088(8)
_cell_angle_beta                 93.874(7)
_cell_angle_gamma                90.209(7)
_cell_formula_units_Z            2
_cell_length_a                   7.9892(19)
_cell_length_b                   10.197(3)
_cell_length_c                   12.876(4)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.53
_cell_volume                     1046.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20542
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         2.527
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2016'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+4.4439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4349
_reflns_number_total             4542
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lo5093sup1.cif
_cod_data_source_block           KA1017_0m_def-phghyd_2_1_2
_cod_database_code               2022897
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.981
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.7653(4) 0.5446(3) 1.2756(2) 0.0103(6) Uani 1 1 d . . . . .
C2A C 0.6792(4) 0.5415(3) 1.1793(2) 0.0106(6) Uani 1 1 d . . . . .
C3A C 0.6705(4) 0.6539(3) 1.1136(3) 0.0118(6) Uani 1 1 d . . . . .
C4A C 0.7611(4) 0.7654(3) 1.1533(3) 0.0159(7) Uani 1 1 d . . . . .
H4A H 0.762921 0.842147 1.112628 0.019 Uiso 1 1 calc R U . . .
C5A C 0.8460(4) 0.7648(3) 1.2490(3) 0.0158(7) Uani 1 1 d . . . . .
H5A H 0.905462 0.841341 1.273594 0.019 Uiso 1 1 calc R U . . .
C6A C 0.9337(4) 0.6654(4) 1.4150(3) 0.0175(7) Uani 1 1 d . . . . .
H6A H 1.013010 0.592687 1.423615 0.026 Uiso 1 1 calc R U . . .
H6B H 0.850697 0.659934 1.467449 0.026 Uiso 1 1 calc R U . . .
H6C H 0.994574 0.748908 1.423700 0.026 Uiso 1 1 calc R U . . .
C7A C 0.7710(5) 0.4277(3) 1.3451(3) 0.0163(7) Uani 1 1 d . . . . .
H7A H 0.697749 0.358410 1.313651 0.024 Uiso 1 1 calc R U . . .
H7B H 0.732598 0.453297 1.413248 0.024 Uiso 1 1 calc R U . . .
H7C H 0.886330 0.395327 1.353705 0.024 Uiso 1 1 calc R U . . .
N1A N 0.8474(3) 0.6573(3) 1.3097(2) 0.0129(6) Uani 1 1 d . . . . .
O1A O 0.5992(3) 0.4286(2) 1.14639(19) 0.0139(5) Uani 1 1 d . . . . .
O2A O 0.5843(3) 0.6491(2) 1.02570(18) 0.0149(5) Uani 1 1 d . . . . .
H1OA H 0.551(7) 0.439(5) 1.084(4) 0.044(15) Uiso 1 1 d . . . . .
C1B C 0.2381(4) 0.5294(3) 0.2286(3) 0.0153(7) Uani 1 1 d . . . . .
C2B C 0.3228(5) 0.5350(3) 0.3240(3) 0.0167(7) Uani 1 1 d . . . . .
C3B C 0.4026(4) 0.6531(3) 0.3660(3) 0.0154(7) Uani 1 1 d . . . . .
C4B C 0.3821(4) 0.7644(3) 0.3016(3) 0.0164(7) Uani 1 1 d . . . . .
H4B H 0.428248 0.846557 0.325218 0.020 Uiso 1 1 calc R U . . .
C5B C 0.2969(5) 0.7547(3) 0.2065(3) 0.0168(7) Uani 1 1 d . . . . .
H5B H 0.286583 0.830421 0.164751 0.020 Uiso 1 1 calc R U . . .
C6B C 0.1424(5) 0.6351(4) 0.0642(3) 0.0204(7) Uani 1 1 d . . . . .
H6D H 0.144101 0.722251 0.033457 0.031 Uiso 1 1 calc R U . . .
H6E H 0.026000 0.606206 0.068303 0.031 Uiso 1 1 calc R U . . .
H6F H 0.201202 0.572865 0.020752 0.031 Uiso 1 1 calc R U . . .
C7B C 0.1576(5) 0.4051(3) 0.1844(3) 0.0205(7) Uani 1 1 d . . . . .
H7D H 0.038753 0.421044 0.164962 0.031 Uiso 1 1 calc R U . . .
H7E H 0.167422 0.336550 0.236714 0.031 Uiso 1 1 calc R U . . .
H7F H 0.214041 0.376744 0.122612 0.031 Uiso 1 1 calc R U . . .
N1B N 0.2267(4) 0.6412(3) 0.1696(2) 0.0149(6) Uani 1 1 d . . . . .
O1B O 0.3299(4) 0.4240(2) 0.3812(2) 0.0216(6) Uani 1 1 d . . . . .
H1OB H 0.402(6) 0.433(4) 0.434(3) 0.015(10) Uiso 1 1 d . . . . .
O2B O 0.4837(3) 0.6542(2) 0.45484(19) 0.0194(5) Uani 1 1 d . . . . .
C8 C 0.0720(4) 0.8999(3) 0.6541(2) 0.0101(6) Uani 1 1 d . . . . .
C9 C -0.1014(4) 0.9102(3) 0.6534(2) 0.0111(6) Uani 1 1 d . . . . .
H9 H -0.168462 0.911490 0.589668 0.013 Uiso 1 1 calc R U . . .
C10 C -0.1745(4) 0.9187(3) 0.7484(2) 0.0075(6) Uani 1 1 d . . . . .
C11 C -0.0789(4) 0.9219(3) 0.8429(2) 0.0100(6) Uani 1 1 d . . . . .
H11 H -0.130662 0.931263 0.906883 0.012 Uiso 1 1 calc R U . . .
C12 C 0.0949(4) 0.9109(3) 0.8411(2) 0.0094(6) Uani 1 1 d . . . . .
C13 C 0.1722(4) 0.8992(3) 0.7472(2) 0.0099(6) Uani 1 1 d . . . . .
H13 H 0.290568 0.890981 0.746785 0.012 Uiso 1 1 calc R U . . .
O3 O 0.1396(3) 0.8906(3) 0.56004(18) 0.0190(6) Uani 1 1 d . . . . .
H3O H 0.249(7) 0.890(5) 0.569(4) 0.035(14) Uiso 1 1 d . . . . .
O4 O -0.3468(3) 0.9221(2) 0.74928(17) 0.0112(5) Uani 1 1 d . . . . .
H4O H -0.383223 0.933341 0.687952 0.017 Uiso 1 1 d R U . . .
O5 O 0.1849(3) 0.9122(2) 0.93497(18) 0.0136(5) Uani 1 1 d . . . . .
H5O H 0.283(8) 0.911(6) 0.930(5) 0.056(19) Uiso 1 1 d . . . . .
O1W O 0.4799(3) 0.8860(2) 0.55806(18) 0.0127(5) Uani 1 1 d . . . . .
H1W H 0.491418 0.813132 0.524821 0.019 Uiso 1 1 d R U . . .
H2W H 0.535172 0.877486 0.625250 0.019 Uiso 0.5 1 d R U P . .
H2WD H 0.492888 0.952574 0.520027 0.019 Uiso 0.5 1 d R U P . .
O2W O 0.5173(3) 0.8819(2) 0.93695(17) 0.0136(5) Uani 1 1 d . . . . .
H3W H 0.541136 0.810013 0.966539 0.020 Uiso 1 1 d R U . . .
H4W H 0.558828 0.894838 0.873059 0.020 Uiso 1 1 d R U . . .
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'
N N 0.0061 0.0033 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A C1A C2A 119.4(3) . . ?
N1A C1A C7A 118.9(3) . . ?
C2A C1A C7A 121.7(3) . . ?
O1A C2A C1A 118.7(3) . . ?
O1A C2A C3A 119.5(3) . . ?
C1A C2A C3A 121.8(3) . . ?
O2A C3A C4A 124.3(3) . . ?
O2A C3A C2A 120.3(3) . . ?
C4A C3A C2A 115.4(3) . . ?
C5A C4A C3A 121.2(3) . . ?
C5A C4A H4A 119.4 . . ?
C3A C4A H4A 119.4 . . ?
N1A C5A C4A 121.5(3) . . ?
N1A C5A H5A 119.3 . . ?
C4A C5A H5A 119.3 . . ?
N1A C6A H6A 109.5 . . ?
N1A C6A H6B 109.5 . . ?
H6A C6A H6B 109.5 . . ?
N1A C6A H6C 109.5 . . ?
H6A C6A H6C 109.5 . . ?
H6B C6A H6C 109.5 . . ?
C1A C7A H7A 109.5 . . ?
C1A C7A H7B 109.5 . . ?
H7A C7A H7B 109.5 . . ?
C1A C7A H7C 109.5 . . ?
H7A C7A H7C 109.5 . . ?
H7B C7A H7C 109.5 . . ?
C5A N1A C1A 120.6(3) . . ?
C5A N1A C6A 118.8(3) . . ?
C1A N1A C6A 120.5(3) . . ?
C2A O1A H1OA 109(4) . . ?
C2B C1B N1B 119.2(3) . . ?
C2B C1B C7B 122.3(3) . . ?
N1B C1B C7B 118.6(3) . . ?
O1B C2B C1B 117.9(3) . . ?
O1B C2B C3B 119.5(3) . . ?
C1B C2B C3B 122.5(3) . . ?
O2B C3B C4B 124.2(3) . . ?
O2B C3B C2B 120.9(3) . . ?
C4B C3B C2B 114.9(3) . . ?
C5B C4B C3B 120.7(3) . . ?
C5B C4B H4B 119.6 . . ?
C3B C4B H4B 119.6 . . ?
N1B C5B C4B 122.2(3) . . ?
N1B C5B H5B 118.9 . . ?
C4B C5B H5B 118.9 . . ?
N1B C6B H6D 109.5 . . ?
N1B C6B H6E 109.5 . . ?
H6D C6B H6E 109.5 . . ?
N1B C6B H6F 109.5 . . ?
H6D C6B H6F 109.5 . . ?
H6E C6B H6F 109.5 . . ?
C1B C7B H7D 109.5 . . ?
C1B C7B H7E 109.5 . . ?
H7D C7B H7E 109.5 . . ?
C1B C7B H7F 109.5 . . ?
H7D C7B H7F 109.5 . . ?
H7E C7B H7F 109.5 . . ?
C5B N1B C1B 120.4(3) . . ?
C5B N1B C6B 119.8(3) . . ?
C1B N1B C6B 119.8(3) . . ?
C2B O1B H1OB 110(3) . . ?
O3 C8 C9 117.0(3) . . ?
O3 C8 C13 121.6(3) . . ?
C9 C8 C13 121.4(3) . . ?
C8 C9 C10 118.4(3) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
O4 C10 C11 118.8(3) . . ?
O4 C10 C9 119.1(3) . . ?
C11 C10 C9 122.0(3) . . ?
C10 C11 C12 118.2(3) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
O5 C12 C11 116.9(3) . . ?
O5 C12 C13 121.9(3) . . ?
C11 C12 C13 121.3(3) . . ?
C8 C13 C12 118.6(3) . . ?
C8 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C8 O3 H3O 110(3) . . ?
C10 O4 H4O 106.4 . . ?
C12 O5 H5O 113(4) . . ?
H1W O1W H2W 107.5 . . ?
H1W O1W H2WD 112.5 . . ?
H2W O1W H2WD 122.9 . . ?
H3W O2W H4W 117.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A N1A 1.371(4) . ?
C1A C2A 1.377(4) . ?
C1A C7A 1.503(4) . ?
C2A O1A 1.361(4) . ?
C2A C3A 1.437(4) . ?
C3A O2A 1.285(4) . ?
C3A C4A 1.414(5) . ?
C4A C5A 1.366(5) . ?
C4A H4A 0.9500 . ?
C5A N1A 1.359(4) . ?
C5A H5A 0.9500 . ?
C6A N1A 1.480(4) . ?
C6A H6A 0.9800 . ?
C6A H6B 0.9800 . ?
C6A H6C 0.9800 . ?
C7A H7A 0.9800 . ?
C7A H7B 0.9800 . ?
C7A H7C 0.9800 . ?
O1A H1OA 0.87(6) . ?
C1B C2B 1.362(5) . ?
C1B N1B 1.381(4) . ?
C1B C7B 1.504(5) . ?
C2B O1B 1.362(4) . ?
C2B C3B 1.439(5) . ?
C3B O2B 1.276(4) . ?
C3B C4B 1.422(4) . ?
C4B C5B 1.362(5) . ?
C4B H4B 0.9500 . ?
C5B N1B 1.349(5) . ?
C5B H5B 0.9500 . ?
C6B N1B 1.474(4) . ?
C6B H6D 0.9800 . ?
C6B H6E 0.9800 . ?
C6B H6F 0.9800 . ?
C7B H7D 0.9800 . ?
C7B H7E 0.9800 . ?
C7B H7F 0.9800 . ?
O1B H1OB 0.86(4) . ?
C8 O3 1.362(4) . ?
C8 C9 1.389(4) . ?
C8 C13 1.396(4) . ?
C9 C10 1.392(4) . ?
C9 H9 0.9500 . ?
C10 O4 1.379(4) . ?
C10 C11 1.391(4) . ?
C11 C12 1.395(4) . ?
C11 H11 0.9500 . ?
C12 O5 1.364(4) . ?
C12 C13 1.397(4) . ?
C13 H13 0.9500 . ?
O3 H3O 0.87(6) . ?
O4 H4O 0.8330 . ?
O5 H5O 0.79(7) . ?
O1W H1W 0.8584 . ?
O1W H2W 0.9500 . ?
O1W H2WD 0.8550 . ?
O2W H3W 0.8487 . ?
O2W H4W 0.9192 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1A H1OA O2A 0.87(6) 2.30(6) 2.756(3) 113(4) . yes
O1A H1OA O2A 0.87(6) 1.93(6) 2.678(3) 143(5) 2_667 yes
O1B H1OB O2B 0.86(4) 1.89(4) 2.638(4) 145(4) 2_666 yes
O3 H3O O1W 0.87(6) 1.86(6) 2.721(3) 168(5) . yes
O4 H4O O1W 0.83 1.99 2.760(3) 154.1 1_455 yes
O5 H5O O2W 0.79(7) 1.90(7) 2.673(3) 168(6) . yes
O1W H1W O2B 0.86 1.84 2.690(3) 171.8 . yes
O1W H2W O4 0.95 1.85 2.760(3) 160.1 1_655 yes
O1W H2WD O1W 0.85 1.96 2.818(5) 175.7 2_676 yes
O2W H3W O2A 0.85 1.85 2.693(3) 176.8 . yes
O2W H4W O4 0.92 1.83 2.752(3) 176.8 1_655 yes
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1A C1A C2A O1A 179.7(3) . . . . ?
C7A C1A C2A O1A -0.8(5) . . . . ?
N1A C1A C2A C3A -0.9(5) . . . . ?
C7A C1A C2A C3A 178.6(3) . . . . ?
O1A C2A C3A O2A 1.8(5) . . . . ?
C1A C2A C3A O2A -177.6(3) . . . . ?
O1A C2A C3A C4A -178.4(3) . . . . ?
C1A C2A C3A C4A 2.1(5) . . . . ?
O2A C3A C4A C5A 178.0(3) . . . . ?
C2A C3A C4A C5A -1.8(5) . . . . ?
C3A C4A C5A N1A 0.2(5) . . . . ?
C4A C5A N1A C1A 1.2(5) . . . . ?
C4A C5A N1A C6A -176.6(3) . . . . ?
C2A C1A N1A C5A -0.8(5) . . . . ?
C7A C1A N1A C5A 179.6(3) . . . . ?
C2A C1A N1A C6A 176.9(3) . . . . ?
C7A C1A N1A C6A -2.6(4) . . . . ?
N1B C1B C2B O1B 179.1(3) . . . . ?
C7B C1B C2B O1B -1.6(5) . . . . ?
N1B C1B C2B C3B -0.5(5) . . . . ?
C7B C1B C2B C3B 178.9(3) . . . . ?
O1B C2B C3B O2B 1.9(5) . . . . ?
C1B C2B C3B O2B -178.6(3) . . . . ?
O1B C2B C3B C4B -177.7(3) . . . . ?
C1B C2B C3B C4B 1.8(5) . . . . ?
O2B C3B C4B C5B 178.4(3) . . . . ?
C2B C3B C4B C5B -2.0(5) . . . . ?
C3B C4B C5B N1B 0.9(5) . . . . ?
C4B C5B N1B C1B 0.6(5) . . . . ?
C4B C5B N1B C6B -177.3(3) . . . . ?
C2B C1B N1B C5B -0.8(5) . . . . ?
C7B C1B N1B C5B 179.9(3) . . . . ?
C2B C1B N1B C6B 177.1(3) . . . . ?
C7B C1B N1B C6B -2.3(5) . . . . ?
O3 C8 C9 C10 179.4(3) . . . . ?
C13 C8 C9 C10 -0.6(5) . . . . ?
C8 C9 C10 O4 -176.7(3) . . . . ?
C8 C9 C10 C11 2.4(5) . . . . ?
O4 C10 C11 C12 176.4(3) . . . . ?
C9 C10 C11 C12 -2.6(4) . . . . ?
C10 C11 C12 O5 -179.0(3) . . . . ?
C10 C11 C12 C13 1.1(4) . . . . ?
O3 C8 C13 C12 179.2(3) . . . . ?
C9 C8 C13 C12 -0.8(5) . . . . ?
O5 C12 C13 C8 -179.3(3) . . . . ?
C11 C12 C13 C8 0.6(4) . . . . ?

_cod_database_fobs_code 2022897
