#------------------------------------------------------------------------------
#$Date: 2024-01-12 04:39:15 +0200 (Fri, 12 Jan 2024) $
#$Revision: 289051 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/23/2312379.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_2312379
loop_
_publ_author_name
'Naifert, Sergei A.'
'Osipov, Artem A.'
'Efremov, Andrey N.'
'Rajakumar, Kanthapazham'
'Uchaev, Daniil A.'
'Zherebtsov, Dmitry A.'
'Belov, Kirill N.'
_publ_section_title
;
 1D and 2D coordination polymers with a new rigid chelating linker:
 diacetylenedisalicylic acid.
;
_journal_issue                   1
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_paper_doi               10.1107/S205252062301017X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_moiety         'C18 H9 O6, C2 H8 N'
_chemical_formula_sum            'C20 H17 N O6'
_chemical_formula_weight         367.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.2710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5705(2)
_cell_length_b                   12.5736(2)
_cell_length_c                   13.5708(2)
_cell_measurement_reflns_used    8392
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      78.6050
_cell_measurement_theta_min      3.8290
_cell_volume                     1973.83(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     90.00 116.00   0.50    0.60    --   47.35  50.00  60.00   52
  2  ω     36.00  77.00   0.50    0.60    --   47.35  50.00  60.00   82
  3  ω    -21.00  24.00   0.50    0.60    --   47.35 -50.00 -85.00   90
  4  ω     30.00  55.00   0.50    0.60    --   47.35 -50.00 -85.00   50
  5  ω   -177.00-152.00   0.50    2.90    -- -106.00 -50.00 -85.00   50
  6  ω    100.00 175.00   0.50    2.90    --  113.25  50.00  60.00  150
  7  ω    -18.00  25.00   0.50    0.60    --  -47.35  50.00  60.00   86
  8  ω   -119.00 -38.00   0.50    0.60    --  -47.35 -50.00 -85.00  162
  9  ω    -48.00 -22.00   0.50    0.60    --  -47.35  50.00  60.00   52
 10  ω    -27.00  25.00   0.50    0.60    --   47.35 -19.00 120.00  104
 11  ω     88.00 119.00   0.50    0.60    --   47.35 125.00 -60.00   62
 12  ω   -132.00 -89.00   0.50    2.90    -- -106.00 -61.00   0.00   86
 13  ω   -176.00-148.00   0.50    2.90    -- -106.00 -61.00   0.00   56
 14  ω   -143.00 -93.00   0.50    2.90    -- -106.00 -30.00 150.00  100
 15  ω    -65.00 -33.00   0.50    2.90    -- -106.00  61.00 -90.00   64
 16  ω    -64.00 -36.00   0.50    2.90    -- -106.00  61.00-120.00   56
 17  ω   -124.00 -94.00   0.50    2.90    -- -106.00 -50.00 -85.00   60
 18  ω    -71.00 -37.00   0.50    2.90    -- -106.00  61.00  60.00   68
 19  ω   -106.00 -72.00   0.50    2.90    -- -106.00  77.00  90.00   68
 20  ω    -60.00 -35.00   0.50    2.90    -- -106.00  77.00  90.00   50
 21  ω     62.00  87.00   0.50    2.90    --  113.25 -77.00-150.00   50
 22  ω     42.00  86.00   0.50    2.90    --  113.25 -77.00 120.00   88
 23  ω     43.00  70.00   0.50    2.90    --  113.25 -61.00 150.00   54
 24  ω     42.00  69.00   0.50    2.90    --  113.25 -61.00 -90.00   54
 25  ω     42.00  67.00   0.50    2.90    --  113.25 -61.00-180.00   50
 26  ω     44.00  71.00   0.50    2.90    --  113.25 -61.00 120.00   54
 27  ω     42.00 109.00   0.50    2.90    --  113.25-125.00   0.00  134
 28  ω     44.00  69.00   0.50    2.90    --  113.25 -61.00 -30.00   50
 29  ω    101.00 175.00   0.50    2.90    --  113.25  15.00-150.00  148
 30  ω     66.00 100.00   0.50    2.90    --  113.25 -77.00 150.00   68
 31  ω     48.00 103.00   0.50    2.90    --  113.25 -94.00 -90.00  110
 32  ω     70.00  82.50   0.50    2.90    --  113.25 -94.00  30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0413748000
_diffrn_orient_matrix_UB_12      0.0739069000
_diffrn_orient_matrix_UB_13      0.0826436000
_diffrn_orient_matrix_UB_21      -0.1261278000
_diffrn_orient_matrix_UB_22      -0.0162360000
_diffrn_orient_matrix_UB_23      -0.0355215000
_diffrn_orient_matrix_UB_31      -0.0105201000
_diffrn_orient_matrix_UB_32      -0.0963724000
_diffrn_orient_matrix_UB_33      0.0693125000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14589
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.997
_diffrn_reflns_theta_min         4.795
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0440
_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)+(0.0607P)²+0.7745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1279
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3337
_reflns_number_total             3741
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            aw5081sup1.cif
_cod_data_source_block           3
_cod_database_code               2312379
_publcif_datablock.id            {3f7a9e7d-5a72-44dd-b9f0-026db28143be}
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C18 H10 O6'
_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_max   0.941
_shelx_estimated_absorpt_t_min   0.906
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: H2(0.5) H4(0.5)
3.a Secondary CH2 refined with riding coordinates:
 N7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4A), C6(H6A), C9(H9), C10(H10), C12(H12)
3.c Tetrahedral OH refined with riding coordinates:
 O4(H4)
3.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
3.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O3(H3), O6(H6)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.472
_oxdiff_exptl_absorpt_empirical_full_min 0.711
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
O1 O 0.30497(9) 0.58296(9) -0.00510(7) 0.0331(3) Uani 1 1 d . . . . .
O2 O 0.47224(9) 0.54949(9) 0.07468(7) 0.0332(3) Uani 1 1 d . . . . .
H2 H 0.487975 0.520110 0.021034 0.050 Uiso 0.5 1 calc R U P A -1
O3 O 0.13148(10) 0.65463(10) 0.08792(8) 0.0418(3) Uani 1 1 d . . . . .
H3 H 0.166960 0.630428 0.039455 0.063 Uiso 1 1 calc R U . . .
O4 O 1.02615(9) 0.55322(10) 0.73755(9) 0.0408(3) Uani 1 1 d . . . . .
H4 H 0.971829 0.548322 0.695699 0.061 Uiso 0.5 1 calc R U P . .
O5 O 1.04815(10) 0.59096(11) 0.89601(9) 0.0468(3) Uani 1 1 d . . . . .
O6 O 0.88198(11) 0.65202(12) 0.99714(8) 0.0505(3) Uani 1 1 d . . . . .
H6 H 0.949689 0.632465 0.985304 0.076 Uiso 1 1 calc R U . . .
C1 C 0.31881(12) 0.62347(11) 0.16473(10) 0.0260(3) Uani 1 1 d . . . . .
C2 C 0.20258(13) 0.65562(12) 0.16780(11) 0.0313(3) Uani 1 1 d . . . . .
C3 C 0.15631(13) 0.68925(14) 0.25664(11) 0.0389(4) Uani 1 1 d . . . . .
H3A H 0.077950 0.711599 0.258396 0.047 Uiso 1 1 calc R U . . .
C4 C 0.22328(14) 0.69030(14) 0.34178(11) 0.0370(4) Uani 1 1 d . . . . .
H4A H 0.191042 0.714245 0.401606 0.044 Uiso 1 1 calc R U . . .
C5 C 0.33892(12) 0.65625(11) 0.34091(10) 0.0283(3) Uani 1 1 d . . . . .
C6 C 0.38461(12) 0.62409(11) 0.25180(10) 0.0263(3) Uani 1 1 d . . . . .
H6A H 0.463032 0.601884 0.250329 0.032 Uiso 1 1 calc R U . . .
C7 C 0.86290(12) 0.61587(12) 0.82344(10) 0.0290(3) Uani 1 1 d . . . . .
C8 C 0.81740(14) 0.64883(13) 0.91359(11) 0.0343(3) Uani 1 1 d . . . . .
C9 C 0.70163(14) 0.67899(14) 0.91811(11) 0.0373(4) Uani 1 1 d . . . . .
H9 H 0.671070 0.701497 0.979070 0.045 Uiso 1 1 calc R U . . .
C10 C 0.63141(13) 0.67642(13) 0.83516(11) 0.0329(3) Uani 1 1 d . . . . .
H10 H 0.552633 0.696844 0.839406 0.040 Uiso 1 1 calc R U . . .
C11 C 0.67490(12) 0.64391(11) 0.74413(10) 0.0274(3) Uani 1 1 d . . . . .
C12 C 0.79042(12) 0.61381(11) 0.74027(10) 0.0277(3) Uani 1 1 d . . . . .
H12 H 0.820629 0.591246 0.679196 0.033 Uiso 1 1 calc R U . . .
C13 C 0.40839(12) 0.65291(12) 0.42954(10) 0.0298(3) Uani 1 1 d . . . . .
C14 C 0.46930(12) 0.64886(12) 0.50296(10) 0.0293(3) Uani 1 1 d . . . . .
C15 C 0.53963(12) 0.64575(12) 0.58526(10) 0.0293(3) Uani 1 1 d . . . . .
C16 C 0.60219(12) 0.64362(12) 0.65761(10) 0.0290(3) Uani 1 1 d . . . . .
C17 C 0.36785(12) 0.58345(11) 0.07081(10) 0.0281(3) Uani 1 1 d . . . . .
C18 C 0.98673(13) 0.58396(13) 0.81876(12) 0.0345(3) Uani 1 1 d . . . . .
N7 N 1.25505(11) 0.50938(12) 0.80501(10) 0.0386(3) Uani 1 1 d . . . . .
H7A H 1.271291 0.529706 0.868170 0.046 Uiso 1 1 calc R U . . .
H7B H 1.182408 0.532417 0.789233 0.046 Uiso 1 1 calc R U . . .
C19 C 1.33669(17) 0.56152(15) 0.73988(14) 0.0491(4) Uani 1 1 d . . . . .
H19A H 1.328116 0.531930 0.673307 0.074 Uiso 1 1 calc R U . . .
H19B H 1.415781 0.549474 0.764732 0.074 Uiso 1 1 calc R U . . .
H19C H 1.320872 0.638067 0.737960 0.074 Uiso 1 1 calc R U . . .
C20 C 1.25676(16) 0.39324(14) 0.80011(13) 0.0448(4) Uani 1 1 d . . . . .
H20A H 1.237980 0.370312 0.732620 0.067 Uiso 1 1 calc R U . . .
H20B H 1.199580 0.364235 0.845045 0.067 Uiso 1 1 calc R U . . .
H20C H 1.333871 0.367308 0.819390 0.067 Uiso 1 1 calc 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 0.0181 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'
N N 0.0311 0.0180 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 O2 H2 109.5 . . ?
C2 O3 H3 109.5 . . ?
C18 O4 H4 109.5 . . ?
C8 O6 H6 109.5 . . ?
C2 C1 C17 120.25(12) . . ?
C6 C1 C2 118.62(13) . . ?
C6 C1 C17 121.03(12) . . ?
O3 C2 C1 122.77(13) . . ?
O3 C2 C3 117.34(13) . . ?
C3 C2 C1 119.89(13) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 C2 120.55(14) . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C3 C4 C5 120.55(14) . . ?
C5 C4 H4A 119.7 . . ?
C4 C5 C13 121.23(13) . . ?
C6 C5 C4 118.45(13) . . ?
C6 C5 C13 120.31(13) . . ?
C1 C6 H6A 119.0 . . ?
C5 C6 C1 121.92(13) . . ?
C5 C6 H6A 119.0 . . ?
C8 C7 C18 119.71(13) . . ?
C12 C7 C8 118.75(13) . . ?
C12 C7 C18 121.54(13) . . ?
O6 C8 C7 122.07(14) . . ?
O6 C8 C9 118.11(14) . . ?
C9 C8 C7 119.82(13) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.57(14) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.69(14) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C16 120.49(13) . . ?
C12 C11 C10 118.38(13) . . ?
C12 C11 C16 121.12(13) . . ?
C7 C12 H12 119.1 . . ?
C11 C12 C7 121.78(13) . . ?
C11 C12 H12 119.1 . . ?
C14 C13 C5 178.28(15) . . ?
C13 C14 C15 178.87(16) . . ?
C16 C15 C14 179.51(17) . . ?
C15 C16 C11 178.38(16) . . ?
O1 C17 O2 124.34(13) . . ?
O1 C17 C1 118.71(13) . . ?
O2 C17 C1 116.92(12) . . ?
O4 C18 C7 119.06(13) . . ?
O5 C18 O4 122.76(14) . . ?
O5 C18 C7 118.17(14) . . ?
H7A N7 H7B 107.6 . . ?
C19 N7 H7A 108.7 . . ?
C19 N7 H7B 108.7 . . ?
C20 N7 H7A 108.7 . . ?
C20 N7 H7B 108.7 . . ?
C20 N7 C19 114.23(13) . . ?
N7 C19 H19A 109.5 . . ?
N7 C19 H19B 109.5 . . ?
N7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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 C17 1.2479(17) . ?
O2 H2 0.8400 . ?
O2 C17 1.2810(18) . ?
O3 H3 0.8400 . ?
O3 C2 1.3463(17) . ?
O4 H4 0.8400 . ?
O4 C18 1.263(2) . ?
O5 C18 1.2565(19) . ?
O6 H6 0.8400 . ?
O6 C8 1.3445(17) . ?
C1 C2 1.406(2) . ?
C1 C6 1.3913(18) . ?
C1 C17 1.4940(19) . ?
C2 C3 1.396(2) . ?
C3 H3A 0.9500 . ?
C3 C4 1.377(2) . ?
C4 H4A 0.9500 . ?
C4 C5 1.405(2) . ?
C5 C6 1.391(2) . ?
C5 C13 1.4324(19) . ?
C6 H6A 0.9500 . ?
C7 C8 1.405(2) . ?
C7 C12 1.3914(19) . ?
C7 C18 1.491(2) . ?
C8 C9 1.395(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.405(2) . ?
C11 C12 1.391(2) . ?
C11 C16 1.4293(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.209(2) . ?
C14 C15 1.3678(19) . ?
C15 C16 1.207(2) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 C19 1.463(2) . ?
N7 C20 1.462(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
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
O3 C2 C3 C4 178.69(15) . . . . ?
O6 C8 C9 C10 -179.46(15) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C2 C1 C6 C5 -0.5(2) . . . . ?
C2 C1 C17 O1 2.6(2) . . . . ?
C2 C1 C17 O2 -175.90(13) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C3 C4 C5 C6 1.6(2) . . . . ?
C3 C4 C5 C13 -177.52(15) . . . . ?
C4 C5 C6 C1 -0.9(2) . . . . ?
C6 C1 C2 O3 -178.00(14) . . . . ?
C6 C1 C2 C3 1.3(2) . . . . ?
C6 C1 C17 O1 178.94(13) . . . . ?
C6 C1 C17 O2 0.4(2) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C8 C7 C12 C11 0.3(2) . . . . ?
C8 C7 C18 O4 179.12(14) . . . . ?
C8 C7 C18 O5 -2.3(2) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 C12 0.4(2) . . . . ?
C9 C10 C11 C16 -178.61(15) . . . . ?
C10 C11 C12 C7 -0.4(2) . . . . ?
C12 C7 C8 O6 179.45(14) . . . . ?
C12 C7 C8 C9 -0.2(2) . . . . ?
C12 C7 C18 O4 -0.8(2) . . . . ?
C12 C7 C18 O5 177.77(14) . . . . ?
C13 C5 C6 C1 178.21(13) . . . . ?
C16 C11 C12 C7 178.60(13) . . . . ?
C17 C1 C2 O3 -1.6(2) . . . . ?
C17 C1 C2 C3 177.67(14) . . . . ?
C17 C1 C6 C5 -176.89(13) . . . . ?
C18 C7 C8 O6 -0.5(2) . . . . ?
C18 C7 C8 C9 179.84(15) . . . . ?
C18 C7 C12 C11 -179.74(14) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 147.6 36.8 ?
2 0.000 0.500 0.500 147.6 36.8 ?

_cod_database_fobs_code 2312379
