#------------------------------------------------------------------------------
#$Date: 2022-12-20 12:58:25 +0200 (Tue, 20 Dec 2022) $
#$Revision: 279947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/88/2108896.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_2108896
loop_
_publ_author_name
'Iqbal, Alia'
'Mehmood, Arshad'
'Noureen, Sajida'
'Lecomte, Claude'
'Ahmed, Maqsood'
_publ_section_title
;
 Crystal engineering of co-crystal of nicotinic acid and pyrogallol: an
 experimental and theoretical electron density analysis
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1035
_journal_page_last               1047
_journal_paper_doi               10.1107/S2052520621009124
_journal_volume                  77
_journal_year                    2021
_chemical_formula_moiety         'C12 H11 N O5'
_chemical_formula_sum            'C12 H11 N O5'
_chemical_formula_weight         249.209
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'MoPro v18                '
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   13.6648(4)
_cell_length_b                   11.9321(3)
_cell_length_c                   12.9678(4)
_cell_volume                     2114.40(10)
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_measured_fraction_theta_full 0.468
_diffrn_measured_fraction_theta_max 0.481
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.06704
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_theta_full        25.74
_diffrn_reflns_theta_max         52.16
_diffrn_reflns_theta_min         1.71
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.12
_refine_ls_abs_structure_details 'Rogers (1981), 11836 Friedel pairs'
_refine_ls_abs_structure_Rogers  1.
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         24319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0045
_refine_ls_R_factor_gt           0.0045
_refine_ls_shift/su_max          -0.193
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0045
_refine_ls_wR_factor_ref         0.0046
_reflns_number_gt                24319
_reflns_number_total             24319
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            px5041sup1.cif
_cod_data_source_block           theoretical
_cod_depositor_comments
;

2022-12-20
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C24 H22 N2 O10'
_cod_original_formula_weight         498.418
_cod_original_formula_moiety         'C24 H22 N2 O10'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_Hall     'P ?'
_cod_original_sg_symbol_H-M      Pca21
_cod_database_code               2108896
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.68089 0.64338 0.59216 0. Uani 1 d . . . .
N N1 0.68879 0.35067 0.42022 0. Uani 1 d . . . .
H H1 0.68542 0.26970 0.45767 0. Uani 1 d R U . .
C C1 0.68310 0.44394 0.47777 0. Uani 1 d . . . .
H H1A 0.67264 0.43149 0.55994 0. Uani 1 d R U . .
O O2 0.68751 0.74535 0.44775 0. Uani 1 d . . . .
N N2 0.67968 -0.14699 0.67341 0. Uani 1 d . . . .
H H2 0.68142 -0.22544 0.63292 0. Uani 1 d R U . .
C C2 0.68699 0.54859 0.43124 0. Uani 1 d . . . .
O O3 0.68262 0.14656 0.50446 0. Uani 1 d . . . .
C C3 0.69545 0.55391 0.32407 0. Uani 1 d . . . .
H H3 0.69961 0.63472 0.28540 0. Uani 1 d R U . .
O O4 0.67793 0.24873 0.64886 0. Uani 1 d . . . .
C C4 0.70137 0.45578 0.26628 0. Uani 1 d . . . .
H H4 0.71005 0.46010 0.18309 0. Uani 1 d R U . .
C C5 0.69796 0.35402 0.31714 0. Uani 1 d . . . .
H H5 0.70276 0.27447 0.27700 0. Uani 1 d R U . .
O O5 0.56142 0.40687 0.73084 0. Uani 1 d . . . .
H H5A 0.59770 0.33497 0.72808 0. Uani 1 d R U . .
O O6 0.58031 0.28227 0.91177 0. Uani 1 d . . . .
H H6 0.57567 0.25490 0.98322 0. Uani 1 d R U . .
C C6 0.68413 0.65409 0.49492 0. Uani 1 d . . . .
C C7 0.68004 -0.05258 0.61693 0. Uani 1 d . . . .
H H7 0.68028 -0.06381 0.53381 0. Uani 1 d R U . .
O O7 0.54118 0.63227 0.73962 0. Uani 1 d . . . .
H H7A 0.57965 0.59878 0.68262 0. Uani 1 d R U . .
O O8 0.57046 1.13640 0.32854 0. Uani 1 d . . . .
H H8 0.59802 1.10558 0.39316 0. Uani 1 d R U . .
C C8 0.67825 0.05126 0.66529 0. Uani 1 d . . . .
C C9 0.67576 0.05491 0.77276 0. Uani 1 d . . . .
H H9 0.67291 0.13636 0.81048 0. Uani 1 d R U . .
O O9 0.54934 1.19663 0.12436 0. Uani 1 d . . . .
H H9A 0.52812 1.24270 0.18345 0. Uani 1 d R U . .
C C10 0.67775 -0.04442 0.82949 0. Uani 1 d . . . .
H H10 0.67840 -0.04237 0.91312 0. Uani 1 d R U . .
O O10 0.58559 0.91926 0.38292 0. Uani 1 d . . . .
H H10A 0.61285 0.84288 0.39514 0. Uani 1 d R U . .
C C11 0.67917 -0.14552 0.77705 0. Uani 1 d . . . .
H H11 0.68115 -0.22717 0.81377 0. Uani 1 d R U . .
C C12 0.67900 0.15754 0.60179 0. Uani 1 d . . . .
C C13 0.56219 0.45555 0.82561 0. Uani 1 d . . . .
C C14 0.57020 0.39610 0.91852 0. Uani 1 d . . . .
C C15 0.56854 0.45320 1.01247 0. Uani 1 d . . . .
H H15 0.57417 0.40514 1.08339 0. Uani 1 d R U . .
C C16 0.55733 0.56933 1.01458 0. Uani 1 d . . . .
H H16 0.55363 0.61002 1.08941 0. Uani 1 d R U . .
C C17 0.54836 0.62918 0.92287 0. Uani 1 d . . . .
H H17 0.53691 0.71936 0.92107 0. Uani 1 d R U . .
C C18 0.55110 0.57225 0.82929 0. Uani 1 d . . . .
C C19 0.56857 1.05467 0.25473 0. Uani 1 d . . . .
C C20 0.55770 1.08588 0.15179 0. Uani 1 d . . . .
C C21 0.55608 1.00477 0.07452 0. Uani 1 d . . . .
H H21 0.54382 1.03094 -0.00484 0. Uani 1 d R U . .
C C22 0.56524 0.89209 0.10087 0. Uani 1 d . . . .
H H22 0.56226 0.82760 0.04160 0. Uani 1 d R U . .
C C23 0.57463 0.85923 0.20385 0. Uani 1 d . . . .
H H23 0.58124 0.77089 0.22372 0. Uani 1 d R U . .
C C24 0.57652 0.94092 0.28045 0. Uani 1 d . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
H H 0.0000 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
N N 0.0000 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
O O 0.0000 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C5 122.279 . . . ?
C1 N1 H1 119.229 . . . ?
C5 N1 H1 118.490 . . . ?
N1 C1 C2 120.140 . . . ?
N1 C1 H1A 116.106 . . . ?
C2 C1 H1A 123.709 . . . ?
C7 N2 C11 122.285 . . . ?
C7 N2 H2 117.668 . . . ?
C11 N2 H2 120.033 . . . ?
C6 C2 C1 120.840 . . . ?
C6 C2 C3 120.668 . . . ?
C1 C2 C3 118.482 . . . ?
C2 C3 C4 120.154 . . . ?
C2 C3 H3 120.219 . . . ?
C4 C3 H3 119.603 . . . ?
C5 C4 C3 118.668 . . . ?
C5 C4 H4 121.270 . . . ?
C3 C4 H4 120.049 . . . ?
N1 C5 C4 120.269 . . . ?
N1 C5 H5 117.213 . . . ?
C4 C5 H5 122.518 . . . ?
C13 O5 H5A 113.485 . . . ?
C14 O6 H6 105.222 . . . ?
O2 C6 O1 125.152 . . . ?
O2 C6 C2 117.313 . . . ?
O1 C6 C2 117.512 . . . ?
N2 C7 C8 120.115 . . . ?
N2 C7 H7 115.947 . . . ?
C8 C7 H7 123.926 . . . ?
C18 O7 H7A 111.661 . . . ?
C19 O8 H8 109.579 . . . ?
C12 C8 C7 120.145 . . . ?
C12 C8 C9 121.208 . . . ?
C7 C8 C9 118.646 . . . ?
C8 C9 C10 119.985 . . . ?
C8 C9 H9 118.533 . . . ?
C10 C9 H9 121.479 . . . ?
C20 O9 H9A 111.064 . . . ?
C11 C10 C9 118.775 . . . ?
C11 C10 H10 120.691 . . . ?
C9 C10 H10 120.533 . . . ?
C24 O10 H10A 111.293 . . . ?
N2 C11 C10 120.159 . . . ?
N2 C11 H11 115.280 . . . ?
C10 C11 H11 124.553 . . . ?
O4 C12 O3 125.211 . . . ?
O4 C12 C8 117.703 . . . ?
O3 C12 C8 117.071 . . . ?
O5 C13 C18 117.040 . . . ?
O5 C13 C14 124.133 . . . ?
C18 C13 C14 118.795 . . . ?
O6 C14 C13 117.070 . . . ?
O6 C14 C15 122.822 . . . ?
C13 C14 C15 120.106 . . . ?
C14 C15 C16 120.260 . . . ?
C14 C15 H15 118.681 . . . ?
C16 C15 H15 121.039 . . . ?
C17 C16 C15 120.167 . . . ?
C17 C16 H16 121.976 . . . ?
C15 C16 H16 117.829 . . . ?
C18 C17 C16 119.480 . . . ?
C18 C17 H17 117.921 . . . ?
C16 C17 H17 122.571 . . . ?
O7 C18 C13 120.017 . . . ?
O7 C18 C17 118.791 . . . ?
C13 C18 C17 121.184 . . . ?
O8 C19 C20 118.825 . . . ?
O8 C19 C24 121.519 . . . ?
C20 C19 C24 119.655 . . . ?
O9 C20 C19 120.932 . . . ?
O9 C20 C21 118.743 . . . ?
C19 C20 C21 120.322 . . . ?
C20 C21 C22 119.517 . . . ?
C20 C21 H21 118.887 . . . ?
C22 C21 H21 121.517 . . . ?
C21 C22 C23 120.897 . . . ?
C21 C22 H22 120.389 . . . ?
C23 C22 H22 118.669 . . . ?
C24 C23 C22 119.147 . . . ?
C24 C23 H23 120.493 . . . ?
C22 C23 H23 120.356 . . . ?
O10 C24 C19 115.066 . . . ?
O10 C24 C23 124.485 . . . ?
C19 C24 C23 120.448 . . . ?
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
O1 C6 1.26815 . ?
N1 C1 1.34212 . ?
N1 C5 1.34318 . ?
N1 H1 1.08236 . ?
C1 C2 1.38791 . ?
C1 H1A 1.08538 . ?
O2 C6 1.24978 . ?
N2 C7 1.34360 . ?
N2 C11 1.34410 . ?
N2 H2 1.07363 . ?
C2 C6 1.50609 . ?
C2 C3 1.39598 . ?
O3 C12 1.26998 . ?
C3 C4 1.39257 . ?
C3 H3 1.08830 . ?
O4 C12 1.24776 . ?
C4 C5 1.38261 . ?
C4 H4 1.08649 . ?
C5 H5 1.08455 . ?
O5 C13 1.35935 . ?
O5 H5A 0.99144 . ?
O6 C14 1.36813 . ?
O6 H6 0.98446 . ?
C7 C8 1.38898 . ?
C7 H7 1.08622 . ?
O7 C18 1.37241 . ?
O7 H7A 0.99117 . ?
O8 C19 1.36659 . ?
O8 H8 0.98960 . ?
C8 C12 1.51196 . ?
C8 C9 1.39477 . ?
C9 C10 1.39528 . ?
C9 H9 1.08869 . ?
O9 C20 1.37327 . ?
O9 H9A 0.98662 . ?
C10 C11 1.38482 . ?
C10 H10 1.08481 . ?
O10 C24 1.35933 . ?
O10 H10A 0.99733 . ?
C11 H11 1.08480 . ?
C13 C18 1.40146 . ?
C13 C14 1.40252 . ?
C14 C15 1.39601 . ?
C15 C16 1.39438 . ?
C15 H15 1.08662 . ?
C16 C17 1.39257 . ?
C16 H16 1.08624 . ?
C17 C18 1.39126 . ?
C17 H17 1.08756 . ?
C19 C20 1.39384 . ?
C19 C24 1.40195 . ?
C20 C21 1.39329 . ?
C21 C22 1.39279 . ?
C21 H21 1.08852 . ?
C22 C23 1.39767 . ?
C22 H22 1.08835 . ?
C23 C24 1.39199 . ?
C23 H23 1.08887 . ?
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
N2 H2 O1 1.074 1.652 2.7142 169.27 1_545
N2 H2 O2 1.074 2.428 3.1977 127.56 1_545
N2 H2 C6 1.074 2.296 3.3158 158.06 1_545
C5 H5 O8 1.085 2.536 3.1305 113.52 1_545
C7 H7 O2 1.086 2.538 3.2615 123.18 1_545
C7 H7 O10 1.086 2.355 3.3148 146.47 1_545
O6 H6 O9 0.984 1.991 2.9704 173.14 1_546
C15 H15 O9 1.087 2.567 3.3980 132.64 1_546
N1 H1 O3 1.082 1.590 2.6705 175.63 1
N1 H1 O4 1.082 2.494 3.2082 122.50 1
N1 H1 C12 1.082 2.300 3.2974 152.31 1
C1 H1A O4 1.085 2.468 3.2177 125.16 1
O5 H5A O4 0.991 1.821 2.6880 144.13 1
O7 H7A O1 0.991 1.890 2.7054 137.51 1
O8 H8 O10 0.990 2.234 2.6931 106.89 1
C9 H9 O6 1.089 2.521 3.5085 150.27 1
O9 H9A O8 0.987 2.342 2.7587 104.46 1
O10 H10A O2 0.997 1.691 2.6368 156.67 1
O8 H8 O3 0.990 1.913 2.7510 140.71 1_565
C11 H11 O2 1.085 2.519 3.1487 115.93 4_645
C5 H5 O4 1.085 2.348 3.0359 119.75 4_654
C15 H15 O7 1.087 2.605 3.4590 134.89 2_665
C16 H16 O5 1.086 2.424 3.2525 131.99 2_665
O9 H9A O7 0.987 1.911 2.8164 151.22 2_674
C21 H21 O10 1.089 2.366 3.2776 140.23 2_674
C17 H17 O8 1.088 2.560 3.4578 139.25 2_675
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
O1 C6 C2 C1 . . . . 1.97 ?
O1 C6 C2 C3 . . . . -176.83 ?
N1 C1 C2 C6 . . . . -177.93 ?
N1 C1 C2 C3 . . . . 0.90 ?
N1 C5 C4 C3 . . . . 0.21 ?
N1 C5 C4 H4 . . . . 178.91 ?
H1 N1 C1 C2 . . . . -179.81 ?
H1 N1 C1 H1A . . . . -2.14 ?
H1 N1 C5 C4 . . . . 179.24 ?
H1 N1 C5 H5 . . . . -1.02 ?
C1 N1 C5 C4 . . . . -0.34 ?
C1 N1 C5 H5 . . . . 179.40 ?
C1 C2 C6 O2 . . . . -179.71 ?
C1 C2 C3 C4 . . . . -1.01 ?
C1 C2 C3 H3 . . . . -179.22 ?
H1A C1 N1 C5 . . . . 177.43 ?
H1A C1 C2 C6 . . . . 4.59 ?
H1A C1 C2 C3 . . . . -176.58 ?
O2 C6 C2 C3 . . . . 1.49 ?
N2 C7 C8 C12 . . . . 179.79 ?
N2 C7 C8 C9 . . . . -0.20 ?
N2 C11 C10 C9 . . . . 0.70 ?
N2 C11 C10 H10 . . . . -179.10 ?
H2 N2 C7 C8 . . . . -179.75 ?
H2 N2 C7 H7 . . . . 1.45 ?
H2 N2 C11 C10 . . . . 179.47 ?
H2 N2 C11 H11 . . . . 0.42 ?
C2 C1 N1 C5 . . . . -0.23 ?
C2 C3 C4 C5 . . . . 0.47 ?
C2 C3 C4 H4 . . . . -178.25 ?
O3 C12 C8 C7 . . . . -0.90 ?
O3 C12 C8 C9 . . . . 179.09 ?
C3 C4 C5 H5 . . . . -179.50 ?
H3 C3 C2 C6 . . . . -0.39 ?
H3 C3 C4 C5 . . . . 178.69 ?
H3 C3 C4 H4 . . . . -0.03 ?
O4 C12 C8 C7 . . . . -179.57 ?
O4 C12 C8 C9 . . . . 0.43 ?
C4 C3 C2 C6 . . . . 177.82 ?
H4 C4 C5 H5 . . . . -0.81 ?
O5 C13 C18 O7 . . . . -0.72 ?
O5 C13 C18 C17 . . . . 178.28 ?
O5 C13 C14 O6 . . . . 1.73 ?
O5 C13 C14 C15 . . . . -178.82 ?
H5A O5 C13 C18 . . . . 153.93 ?
H5A O5 C13 C14 . . . . -28.17 ?
O6 C14 C13 C18 . . . . 179.60 ?
O6 C14 C15 C16 . . . . -179.54 ?
O6 C14 C15 H15 . . . . -1.16 ?
H6 O6 C14 C13 . . . . -172.49 ?
H6 O6 C14 C15 . . . . 8.08 ?
C7 N2 C11 C10 . . . . 0.83 ?
C7 N2 C11 H11 . . . . -178.22 ?
C7 C8 C9 C10 . . . . 1.70 ?
C7 C8 C9 H9 . . . . -178.82 ?
H7 C7 N2 C11 . . . . -179.88 ?
H7 C7 C8 C12 . . . . -1.51 ?
H7 C7 C8 C9 . . . . 178.49 ?
O7 C18 C13 C14 . . . . -178.74 ?
O7 C18 C17 C16 . . . . 179.36 ?
O7 C18 C17 H17 . . . . 1.23 ?
H7A O7 C18 C13 . . . . -33.88 ?
H7A O7 C18 C17 . . . . 147.10 ?
O8 C19 C20 O9 . . . . 0.23 ?
O8 C19 C20 C21 . . . . 179.61 ?
O8 C19 C24 O10 . . . . 0.30 ?
O8 C19 C24 C23 . . . . -179.85 ?
H8 O8 C19 C20 . . . . -162.99 ?
H8 O8 C19 C24 . . . . 17.52 ?
C8 C7 N2 C11 . . . . -1.08 ?
C8 C9 C10 C11 . . . . -1.95 ?
C8 C9 C10 H10 . . . . 177.85 ?
C9 C10 C11 H11 . . . . 179.65 ?
H9 C9 C8 C12 . . . . 1.19 ?
H9 C9 C10 C11 . . . . 178.59 ?
H9 C9 C10 H10 . . . . -1.61 ?
O9 C20 C19 C24 . . . . 179.73 ?
O9 C20 C21 C22 . . . . 179.49 ?
O9 C20 C21 H21 . . . . -3.67 ?
H9A O9 C20 C19 . . . . -20.77 ?
H9A O9 C20 C21 . . . . 159.85 ?
C10 C9 C8 C12 . . . . -178.29 ?
H10 C10 C11 H11 . . . . -0.14 ?
O10 C24 C19 C20 . . . . -179.19 ?
O10 C24 C23 C22 . . . . -179.82 ?
O10 C24 C23 H23 . . . . -0.53 ?
H10A O10 C24 C19 . . . . -160.94 ?
H10A O10 C24 C23 . . . . 19.21 ?
C13 C18 C17 C16 . . . . 0.35 ?
C13 C18 C17 H17 . . . . -177.78 ?
C13 C14 C15 C16 . . . . 1.04 ?
C13 C14 C15 H15 . . . . 179.43 ?
C14 C13 C18 C17 . . . . 0.26 ?
C14 C15 C16 C17 . . . . -0.42 ?
C14 C15 C16 H16 . . . . 177.70 ?
C15 C14 C13 C18 . . . . -0.95 ?
C15 C16 C17 C18 . . . . -0.28 ?
C15 C16 C17 H17 . . . . 177.77 ?
H15 C15 C16 C17 . . . . -178.76 ?
H15 C15 C16 H16 . . . . -0.65 ?
H16 C16 C17 C18 . . . . -178.31 ?
H16 C16 C17 H17 . . . . -0.27 ?
C19 C20 C21 C22 . . . . 0.11 ?
C19 C20 C21 H21 . . . . 176.95 ?
C19 C24 C23 C22 . . . . 0.34 ?
C19 C24 C23 H23 . . . . 179.63 ?
C20 C19 C24 C23 . . . . 0.67 ?
C20 C21 C22 C23 . . . . 0.92 ?
C20 C21 C22 H22 . . . . 178.44 ?
C21 C20 C19 C24 . . . . -0.90 ?
C21 C22 C23 C24 . . . . -1.15 ?
C21 C22 C23 H23 . . . . 179.57 ?
H21 C21 C22 C23 . . . . -175.83 ?
H21 C21 C22 H22 . . . . 1.68 ?
H22 C22 C23 C24 . . . . -178.70 ?
H22 C22 C23 H23 . . . . 2.01 ?
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{e3840cc8-464c-473e-92dd-4528b07e8a38} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{e3840cc8-464c-473e-92dd-4528b07e8a38} '_publcif_info_datablock.publ_exptl'
{e3840cc8-464c-473e-92dd-4528b07e8a38} '_geom_hbond_atom_site_label_D'
loop_
_publcif_info_cif.paper_type
CB

_cod_database_fobs_code 2108896
