#------------------------------------------------------------------------------
#$Date: 2025-03-18 13:18:50 +0200 (Tue, 18 Mar 2025) $
#$Revision: 298499 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/01/7250123.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7250123
loop_
_publ_author_name
'Yang, Bin-Bin'
'Wu, Si-Yuan'
'Zhang, Qing-Pu'
'Ma, Hui'
'Sun, Yu-Ling'
'Zhang, Chun'
_publ_section_title
;
 Tetraptycene derivatives: synthesis, structure and their self-assemblies
 in solid state
;
_journal_issue                   11
_journal_name_full               'RSC Advances'
_journal_page_first              8293
_journal_page_last               8299
_journal_paper_doi               10.1039/D5RA00376H
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         '0.4(C28 H20 O)'
_chemical_formula_sum            'C11.2 H8 O0.4'
_chemical_formula_weight         148.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-11
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-08-10 deposited with the CCDC.	2025-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.077(3)
_cell_angle_gamma                90
_cell_formula_units_Z            10
_cell_length_a                   23.7924(9)
_cell_length_b                   8.0783(2)
_cell_length_c                   11.8488(3)
_cell_measurement_reflns_used    7411
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.9500
_cell_measurement_theta_min      3.7900
_cell_volume                     2260.01(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  29.00   0.50    0.50    --    0.00 -77.00 120.00   54
  2  ω    -28.00  31.00   0.50    0.50    --    0.00 -82.00  30.00  118
  3  ω    -32.00  24.00   0.50    0.50    --    0.00 -82.00 -90.00  112
  4  ω    -46.00   2.00   0.50    0.50    --    0.00 -77.00 -30.00   96
  5  ω    -10.00  26.00   0.50    0.50    --    0.00 -82.00-180.00   72
  6  ω    -32.00  13.00   0.50    0.50    --    0.00 -82.00  90.00   90
  7  ω      8.00  34.00   0.50    2.00    --   95.20 -82.00  30.00   52
  8  ω      7.00  34.00   0.50    2.00    --   95.20 -82.00  90.00   54
  9  ω      7.00 106.00   0.50    2.00    --   95.20 -61.00  90.00  198
 10  ω     50.00 126.00   0.50    2.00    --   95.20 -82.00 -60.00  152
 11  ω     62.00 114.00   0.50    2.00    --   95.20 -45.00  30.00  104
 12  ω     39.00 115.00   0.50    2.00    --   95.20 -82.00  90.00  152
 13  ω     24.00  95.00   0.50    2.00    --   95.20 -61.00-150.00  142
 14  ω     73.00 177.00   0.50    2.00    --   95.20  15.00  30.00  208
 15  ω    128.00 184.00   0.50    2.00    --   95.20  45.00  90.00  112
 16  ω     46.00 105.00   0.50    2.00    --   95.20 -61.00 -60.00  118
 17  ω     10.00  35.00   0.50    2.00    --   95.20 -61.00 -60.00   50
 18  ω    151.00 177.00   0.50    2.00    --   95.20  15.00 120.00   52
 19  ω     92.00 128.00   0.50    2.00    --   95.20  15.00 120.00   72
 20  ω      8.00  40.00   0.50    2.00    --   95.20 -82.00 -60.00   64
 21  ω     26.00 122.00   0.50    2.00    --   95.20 -82.00-150.00  192
 22  ω      7.00  45.00   0.50    2.00    --   95.20 -45.00  30.00   76
 23  ω     76.00 115.00   0.50    2.00    --   95.20  45.00  90.00   78
 24  ω     81.00 106.00   0.50    2.00    --   95.20 -82.00   0.00   50
 25  ω     99.00 126.00   0.50    2.00    --   95.20 -82.00-180.00   54
 26  ω     92.00 119.00   0.50    2.00    --   95.20 -15.00 120.00   54
 27  ω     79.00 104.00   0.50    2.00    --   95.20 -82.00 120.00   50
 28  ω     11.00  79.00   0.50    2.00    --   95.20 -15.00 120.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0631286000
_diffrn_orient_matrix_UB_12      0.0358917000
_diffrn_orient_matrix_UB_13      -0.0067089000
_diffrn_orient_matrix_UB_21      0.0113563000
_diffrn_orient_matrix_UB_22      -0.1868962000
_diffrn_orient_matrix_UB_23      -0.0096704000
_diffrn_orient_matrix_UB_31      -0.0121552000
_diffrn_orient_matrix_UB_32      0.0120382000
_diffrn_orient_matrix_UB_33      -0.1304265000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22343
_diffrn_reflns_point_group_measured_fraction_full 0.757
_diffrn_reflns_point_group_measured_fraction_max 0.726
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.290
_diffrn_reflns_theta_min         3.744
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Flack x determined using 1465 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         6684
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.1021
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2610
_refine_ls_wR_factor_ref         0.2746
_reflns_Friedel_coverage         0.489
_reflns_Friedel_fraction_full    0.516
_reflns_Friedel_fraction_max     0.477
_reflns_number_gt                5352
_reflns_number_total             6684
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra00376h2.cif
_cod_data_source_block           20220711_1
_cod_original_cell_volume        2260.02(12)
_cod_original_formula_sum        'C11.20 H8 O0.40'
_cod_database_code               7250123
_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_max   0.975
_shelx_estimated_absorpt_t_min   0.844
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed X: C23A(0.3845)
3.a Ternary CH refined with riding coordinates:
 C5(H5), C12(H12), C19(H19), C26(H26), C4A(H4A), C11A(H11A), C18A(H18A),
 C25A(H25A)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C28(H28), C2A(H2A),
  C6A(H6A), C7A(H7A), C8A(H8A), C9A(H9A), C13A(H13A), C14A(H14A), C15A(H15A),
 C16A(H16A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A), C27A(H27A),
 C28A(H28A)
3.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O1A(H1A)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 155 electrons were 
found in a volume of 482Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.4[C4H4O] per Asymmetric Unit 
which account for 144 electrons 
per unit cell.
;
_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 2.071
_oxdiff_exptl_absorpt_empirical_full_min 0.510
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, 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 0.8683(6) 1.535(2) 0.4324(13) 0.181(6) Uani 1 1 d . . . . .
H1 H 0.890511 1.496319 0.484034 0.271 Uiso 1 1 calc R U . . .
C1 C 0.8197(3) 1.4619(8) 0.4302(7) 0.0520(16) Uani 1 1 d . . . . .
C2 C 0.8015(4) 1.3438(9) 0.3475(6) 0.0571(18) Uani 1 1 d . . . . .
H2 H 0.823707 1.319524 0.290247 0.068 Uiso 1 1 calc R U . . .
C3 C 0.7505(4) 1.2633(7) 0.3508(5) 0.0476(15) Uani 1 1 d . . . . .
H3 H 0.738001 1.186552 0.294756 0.057 Uiso 1 1 calc R U . . .
C4 C 0.7175(4) 1.2972(7) 0.4387(5) 0.0467(15) Uani 1 1 d . . . . .
C5 C 0.6606(3) 1.2153(6) 0.4474(5) 0.0436(14) Uani 1 1 d . . . . .
H5 H 0.646192 1.168696 0.373069 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6183(3) 1.3435(6) 0.4801(5) 0.0428(15) Uani 1 1 d . . . . .
C7 C 0.5643(3) 1.3538(6) 0.4343(5) 0.0398(13) Uani 1 1 d . . . . .
H7 H 0.550672 1.280380 0.376876 0.048 Uiso 1 1 calc R U . . .
C8 C 0.5271(3) 1.4741(8) 0.4712(6) 0.0480(15) Uani 1 1 d . . . . .
H8 H 0.489745 1.480932 0.437613 0.058 Uiso 1 1 calc R U . . .
C9 C 0.5477(3) 1.5825(7) 0.5591(6) 0.0445(14) Uani 1 1 d . . . . .
H9 H 0.523811 1.659453 0.586913 0.053 Uiso 1 1 calc R U . . .
C10 C 0.6035(3) 1.5730(6) 0.6031(5) 0.0415(14) Uani 1 1 d . . . . .
H10 H 0.617692 1.649565 0.657933 0.050 Uiso 1 1 calc R U . . .
C11 C 0.6395(3) 1.4538(7) 0.5690(5) 0.0434(14) Uani 1 1 d . . . . .
C12 C 0.7006(3) 1.4363(7) 0.6171(5) 0.0411(13) Uani 1 1 d . . . . .
H12 H 0.712659 1.539639 0.656104 0.049 Uiso 1 1 calc R U . . .
C13 C 0.7363(3) 1.4105(6) 0.5219(5) 0.0425(14) Uani 1 1 d . . . . .
C14 C 0.7866(3) 1.4909(7) 0.5200(5) 0.0414(13) Uani 1 1 d . . . . .
H14 H 0.799291 1.564894 0.577795 0.050 Uiso 1 1 calc R U . . .
C15 C 0.8425(4) 1.0309(9) 0.6888(8) 0.0628(19) Uani 1 1 d . . . . .
H15 H 0.880083 1.026598 0.721269 0.075 Uiso 1 1 calc R U . . .
C16 C 0.8236(4) 0.9243(10) 0.6056(8) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.847940 0.844947 0.581774 0.080 Uiso 1 1 calc R U . . .
C17 C 0.7668(4) 0.9327(7) 0.5542(6) 0.0528(17) Uani 1 1 d . . . . .
H17 H 0.754074 0.861568 0.494761 0.063 Uiso 1 1 calc R U . . .
C18 C 0.7303(3) 1.0458(7) 0.5922(5) 0.0431(14) Uani 1 1 d . . . . .
C19 C 0.6690(3) 1.0647(7) 0.5407(5) 0.0425(14) Uani 1 1 d . . . . .
H19 H 0.657127 0.961155 0.501672 0.051 Uiso 1 1 calc R U . . .
C20 C 0.6326(3) 1.0909(7) 0.6363(5) 0.0431(14) Uani 1 1 d . . . . .
C21 C 0.5808(3) 1.0135(6) 0.6406(4) 0.0349(12) Uani 1 1 d . . . . .
H21 H 0.567756 0.937194 0.584650 0.042 Uiso 1 1 calc R U . . .
C22 C 0.5481(3) 1.0480(7) 0.7271(5) 0.0452(14) Uani 1 1 d . . . . .
H22 H 0.513455 0.995125 0.728429 0.054 Uiso 1 1 calc R U . . .
C23 C 0.5668(3) 1.1604(6) 0.8112(6) 0.0474(15) Uani 1 1 d . . . . .
H23 H 0.544898 1.184255 0.868980 0.057 Uiso 1 1 calc R U . . .
C24 C 0.6205(3) 1.2400(7) 0.8080(5) 0.0414(13) Uani 1 1 d . . . . .
H24 H 0.633413 1.316218 0.864117 0.050 Uiso 1 1 calc R U . . .
C25 C 0.6531(3) 1.2050(6) 0.7233(4) 0.0366(12) Uani 1 1 d . . . . .
C26 C 0.7083(3) 1.2882(7) 0.7090(4) 0.0388(13) Uani 1 1 d . . . . .
H26 H 0.723630 1.335672 0.782477 0.047 Uiso 1 1 calc R U . . .
C27 C 0.7499(4) 1.1593(6) 0.6772(5) 0.0471(16) Uani 1 1 d . . . . .
C28 C 0.8053(3) 1.1501(8) 0.7273(7) 0.0537(16) Uani 1 1 d . . . . .
H28 H 0.818342 1.221910 0.786131 0.064 Uiso 1 1 calc R U . . .
O1A O 0.0965(8) 2.034(2) 0.2405(12) 0.201(7) Uani 1 1 d . . . . .
H1A H 0.091905 2.098307 0.292010 0.301 Uiso 1 1 calc R U . . .
C1A C 0.1469(4) 1.9570(9) 0.2645(6) 0.0518(16) Uani 1 1 d . . . . .
C2A C 0.1786(3) 1.9917(7) 0.3694(5) 0.0387(12) Uani 1 1 d . . . . .
H2A H 0.165636 2.066978 0.419558 0.046 Uiso 1 1 calc R U . . .
C3A C 0.2308(3) 1.9094(6) 0.3968(5) 0.0432(14) Uani 1 1 d . . . . .
C4A C 0.2664(3) 1.9355(6) 0.5105(5) 0.0384(13) Uani 1 1 d . . . . .
H4A H 0.254355 2.039389 0.542837 0.046 Uiso 1 1 calc R U . . .
C5A C 0.3271(3) 1.9548(6) 0.4900(5) 0.0410(14) Uani 1 1 d . . . . .
C6A C 0.3638(3) 2.0724(6) 0.5460(5) 0.0437(15) Uani 1 1 d . . . . .
H6A H 0.350221 2.145855 0.596621 0.052 Uiso 1 1 calc R U . . .
C7A C 0.4194(3) 2.0811(7) 0.5274(6) 0.0443(14) Uani 1 1 d . . . . .
H7A H 0.443872 2.155735 0.568020 0.053 Uiso 1 1 calc R U . . .
C8A C 0.4388(3) 1.9766(8) 0.4468(5) 0.0439(14) Uani 1 1 d . . . . .
H8A H 0.475500 1.988154 0.428534 0.053 Uiso 1 1 calc R U . . .
C9A C 0.4033(3) 1.8544(6) 0.3933(5) 0.0403(13) Uani 1 1 d . . . . .
H9A H 0.417080 1.781093 0.342836 0.048 Uiso 1 1 calc R U . . .
C10A C 0.3483(3) 1.8424(6) 0.4151(5) 0.0443(15) Uani 1 1 d . . . . .
C11A C 0.3064(3) 1.7146(6) 0.3610(5) 0.0429(15) Uani 1 1 d . . . . .
H11A H 0.321305 1.667205 0.294631 0.052 Uiso 1 1 calc R U . . .
C12A C 0.2513(3) 1.7973(7) 0.3223(5) 0.0476(15) Uani 1 1 d . . . . .
C13A C 0.2181(3) 1.7647(7) 0.2190(5) 0.0444(14) Uani 1 1 d . . . . .
H13A H 0.230834 1.688757 0.168904 0.053 Uiso 1 1 calc R U . . .
C14A C 0.1666(4) 1.8430(8) 0.1895(6) 0.0552(17) Uani 1 1 d . . . . .
H14A H 0.145189 1.819989 0.120221 0.066 Uiso 1 1 calc R U . . .
C15A C 0.1238(4) 1.5316(10) 0.5083(8) 0.065(2) Uani 1 1 d . . . . .
H15A H 0.085730 1.529335 0.519011 0.078 Uiso 1 1 calc R U . . .
C16A C 0.1619(4) 1.6479(7) 0.5679(6) 0.0534(17) Uani 1 1 d . . . . .
H16A H 0.148979 1.717761 0.621501 0.064 Uiso 1 1 calc R U . . .
C17A C 0.2171(3) 1.6579(6) 0.5470(5) 0.0440(14) Uani 1 1 d . . . . .
C18A C 0.2578(3) 1.7891(7) 0.5988(5) 0.0398(13) Uani 1 1 d . . . . .
H18A H 0.242677 1.836764 0.664882 0.048 Uiso 1 1 calc R U . . .
C19A C 0.3145(3) 1.7035(7) 0.6398(5) 0.0387(13) Uani 1 1 d . . . . .
C20A C 0.3472(3) 1.7384(7) 0.7396(5) 0.0463(15) Uani 1 1 d . . . . .
H20A H 0.334379 1.815161 0.789076 0.056 Uiso 1 1 calc R U . . .
C21A C 0.3995(4) 1.6619(7) 0.7693(6) 0.0530(17) Uani 1 1 d . . . . .
H21A H 0.421349 1.685696 0.837935 0.064 Uiso 1 1 calc R U . . .
C22A C 0.4177(4) 1.5502(7) 0.6940(6) 0.0486(16) Uani 1 1 d . . . . .
H22A H 0.452652 1.498977 0.711503 0.058 Uiso 1 1 calc R U . . .
C23A C 0.384500 1.5125(6) 0.5921(5) 0.0362(12) Uani 1 1 d . . . . .
H23A H 0.396723 1.433564 0.543396 0.043 Uiso 1 1 calc R U . . .
C24A C 0.3339(3) 1.5918(7) 0.5636(5) 0.0428(14) Uani 1 1 d . . . . .
C25A C 0.2978(4) 1.5664(6) 0.4499(5) 0.0473(16) Uani 1 1 d . . . . .
H25A H 0.309380 1.462316 0.417044 0.057 Uiso 1 1 calc R U . . .
C26A C 0.2376(4) 1.5500(7) 0.4710(5) 0.0467(15) Uani 1 1 d . . . . .
C27A C 0.2011(4) 1.4309(7) 0.4150(6) 0.0513(18) Uani 1 1 d . . . . .
H27A H 0.214155 1.356370 0.364347 0.062 Uiso 1 1 calc R U . . .
C28A C 0.1442(4) 1.4272(9) 0.4376(8) 0.065(2) Uani 1 1 d . . . . .
H28A H 0.120070 1.347975 0.401157 0.079 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'
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
C1 O1 H1 109.5 . . ?
O1 C1 C2 121.6(11) . . ?
O1 C1 C14 119.1(10) . . ?
C2 C1 C14 119.1(7) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(7) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(6) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 123.3(5) . . ?
C13 C4 C3 119.8(6) . . ?
C13 C4 C5 116.9(5) . . ?
C4 C5 H5 108.7 . . ?
C4 C5 C6 110.0(4) . . ?
C4 C5 C19 109.4(5) . . ?
C6 C5 H5 108.7 . . ?
C6 C5 C19 111.3(5) . . ?
C19 C5 H5 108.7 . . ?
C7 C6 C5 124.8(5) . . ?
C7 C6 C11 119.9(6) . . ?
C11 C6 C5 115.3(6) . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.5(5) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.9(6) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(6) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 118.8 . . ?
C9 C10 C11 122.3(5) . . ?
C11 C10 H10 118.8 . . ?
C6 C11 C12 117.4(6) . . ?
C10 C11 C6 118.4(6) . . ?
C10 C11 C12 124.1(5) . . ?
C11 C12 H12 108.2 . . ?
C11 C12 C13 109.7(5) . . ?
C11 C12 C26 110.5(5) . . ?
C13 C12 H12 108.2 . . ?
C13 C12 C26 112.0(5) . . ?
C26 C12 H12 108.2 . . ?
C4 C13 C12 117.7(6) . . ?
C14 C13 C4 120.8(6) . . ?
C14 C13 C12 121.5(5) . . ?
C1 C14 H14 119.9 . . ?
C13 C14 C1 120.2(6) . . ?
C13 C14 H14 119.9 . . ?
C16 C15 H15 119.8 . . ?
C16 C15 C28 120.4(8) . . ?
C28 C15 H15 119.8 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(8) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(7) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 123.3(6) . . ?
C17 C18 C27 120.3(7) . . ?
C27 C18 C19 116.2(6) . . ?
C5 C19 H19 108.1 . . ?
C18 C19 C5 112.2(5) . . ?
C18 C19 H19 108.1 . . ?
C18 C19 C20 108.8(5) . . ?
C20 C19 C5 111.3(5) . . ?
C20 C19 H19 108.1 . . ?
C21 C20 C19 123.6(5) . . ?
C21 C20 C25 119.4(6) . . ?
C25 C20 C19 116.9(6) . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.1(5) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(6) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.0(6) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(5) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 C26 115.7(5) . . ?
C24 C25 C20 119.3(6) . . ?
C24 C25 C26 124.8(5) . . ?
C12 C26 H26 108.0 . . ?
C25 C26 C12 112.3(4) . . ?
C25 C26 H26 108.0 . . ?
C25 C26 C27 109.1(5) . . ?
C27 C26 C12 111.5(5) . . ?
C27 C26 H26 108.0 . . ?
C18 C27 C26 117.4(6) . . ?
C28 C27 C18 119.3(6) . . ?
C28 C27 C26 123.2(6) . . ?
C15 C28 H28 120.1 . . ?
C27 C28 C15 119.9(7) . . ?
C27 C28 H28 120.1 . . ?
C1A O1A H1A 109.5 . . ?
O1A C1A C2A 117.5(9) . . ?
O1A C1A C14A 121.8(9) . . ?
C14A C1A C2A 120.6(7) . . ?
C1A C2A H2A 120.9 . . ?
C1A C2A C3A 118.2(6) . . ?
C3A C2A H2A 120.9 . . ?
C2A C3A C4A 121.3(5) . . ?
C12A C3A C2A 121.7(6) . . ?
C12A C3A C4A 116.9(6) . . ?
C3A C4A H4A 108.0 . . ?
C3A C4A C18A 112.0(5) . . ?
C5A C4A C3A 108.3(5) . . ?
C5A C4A H4A 108.0 . . ?
C5A C4A C18A 112.5(5) . . ?
C18A C4A H4A 108.0 . . ?
C6A C5A C4A 123.4(5) . . ?
C6A C5A C10A 119.0(6) . . ?
C10A C5A C4A 117.5(6) . . ?
C5A C6A H6A 119.4 . . ?
C7A C6A C5A 121.2(5) . . ?
C7A C6A H6A 119.4 . . ?
C6A C7A H7A 120.4 . . ?
C6A C7A C8A 119.1(6) . . ?
C8A C7A H7A 120.4 . . ?
C7A C8A H8A 119.9 . . ?
C7A C8A C9A 120.3(6) . . ?
C9A C8A H8A 119.9 . . ?
C8A C9A H9A 119.9 . . ?
C10A C9A C8A 120.2(5) . . ?
C10A C9A H9A 119.9 . . ?
C5A C10A C11A 115.9(6) . . ?
C9A C10A C5A 120.0(6) . . ?
C9A C10A C11A 124.1(5) . . ?
C10A C11A H11A 108.6 . . ?
C10A C11A C25A 110.8(5) . . ?
C12A C11A C10A 109.3(4) . . ?
C12A C11A H11A 108.6 . . ?
C12A C11A C25A 110.8(5) . . ?
C25A C11A H11A 108.6 . . ?
C3A C12A C11A 117.3(5) . . ?
C3A C12A C13A 118.2(6) . . ?
C13A C12A C11A 124.4(6) . . ?
C12A C13A H13A 119.3 . . ?
C14A C13A C12A 121.5(6) . . ?
C14A C13A H13A 119.3 . . ?
C1A C14A H14A 120.2 . . ?
C13A C14A C1A 119.7(7) . . ?
C13A C14A H14A 120.2 . . ?
C16A C15A H15A 120.9 . . ?
C28A C15A H15A 120.9 . . ?
C28A C15A C16A 118.1(8) . . ?
C15A C16A H16A 119.5 . . ?
C17A C16A C15A 120.9(7) . . ?
C17A C16A H16A 119.5 . . ?
C16A C17A C18A 123.3(5) . . ?
C16A C17A C26A 120.2(6) . . ?
C26A C17A C18A 116.4(6) . . ?
C4A C18A H18A 108.6 . . ?
C17A C18A C4A 112.1(5) . . ?
C17A C18A H18A 108.6 . . ?
C17A C18A C19A 107.8(5) . . ?
C19A C18A C4A 111.0(5) . . ?
C19A C18A H18A 108.6 . . ?
C20A C19A C18A 124.4(5) . . ?
C20A C19A C24A 119.8(6) . . ?
C24A C19A C18A 115.7(5) . . ?
C19A C20A H20A 119.2 . . ?
C19A C20A C21A 121.6(6) . . ?
C21A C20A H20A 119.2 . . ?
C20A C21A H21A 121.0 . . ?
C22A C21A C20A 118.0(7) . . ?
C22A C21A H21A 121.0 . . ?
C21A C22A H22A 119.5 . . ?
C21A C22A C23A 121.1(7) . . ?
C23A C22A H22A 119.5 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A C22A 119.9(5) . . ?
C24A C23A H23A 120.0 . . ?
C19A C24A C25A 117.7(6) . . ?
C23A C24A C19A 119.6(6) . . ?
C23A C24A C25A 122.6(5) . . ?
C11A C25A H25A 108.2 . . ?
C24A C25A C11A 112.0(5) . . ?
C24A C25A H25A 108.2 . . ?
C26A C25A C11A 112.0(5) . . ?
C26A C25A C24A 108.2(5) . . ?
C26A C25A H25A 108.2 . . ?
C17A C26A C25A 118.4(6) . . ?
C17A C26A C27A 119.4(7) . . ?
C27A C26A C25A 122.2(6) . . ?
C26A C27A H27A 120.8 . . ?
C26A C27A C28A 118.4(7) . . ?
C28A C27A H27A 120.8 . . ?
C15A C28A C27A 122.8(8) . . ?
C15A C28A H28A 118.6 . . ?
C27A C28A H28A 118.6 . . ?
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 H1 0.8200 . ?
O1 C1 1.294(14) . ?
C1 C2 1.398(10) . ?
C1 C14 1.419(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.407(9) . ?
C4 C5 1.522(9) . ?
C4 C13 1.379(8) . ?
C5 H5 0.9800 . ?
C5 C6 1.527(9) . ?
C5 C19 1.640(8) . ?
C6 C7 1.334(9) . ?
C6 C11 1.423(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.418(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.402(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.367(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(9) . ?
C11 C12 1.502(9) . ?
C12 H12 0.9800 . ?
C12 C13 1.507(9) . ?
C12 C26 1.612(7) . ?
C13 C14 1.366(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.344(12) . ?
C15 C28 1.420(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.415(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(9) . ?
C18 C19 1.518(9) . ?
C18 C27 1.398(8) . ?
C19 H19 0.9800 . ?
C19 C20 1.524(9) . ?
C20 C21 1.388(9) . ?
C20 C25 1.424(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.436(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.371(8) . ?
C25 C26 1.505(8) . ?
C26 H26 0.9800 . ?
C26 C27 1.514(9) . ?
C27 C28 1.381(10) . ?
C28 H28 0.9300 . ?
O1A H1A 0.8200 . ?
O1A C1A 1.349(18) . ?
C1A C2A 1.400(10) . ?
C1A C14A 1.399(10) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.410(9) . ?
C3A C4A 1.515(9) . ?
C3A C12A 1.395(8) . ?
C4A H4A 0.9800 . ?
C4A C5A 1.501(9) . ?
C4A C18A 1.609(7) . ?
C5A C6A 1.402(9) . ?
C5A C10A 1.405(7) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.368(10) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.396(9) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.399(9) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.368(9) . ?
C10A C11A 1.522(9) . ?
C11A H11A 0.9800 . ?
C11A C12A 1.492(9) . ?
C11A C25A 1.623(7) . ?
C12A C13A 1.398(9) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.384(10) . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9300 . ?
C15A C16A 1.430(11) . ?
C15A C28A 1.323(13) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.368(10) . ?
C17A C18A 1.514(9) . ?
C17A C26A 1.385(8) . ?
C18A H18A 0.9800 . ?
C18A C19A 1.539(8) . ?
C19A C20A 1.363(9) . ?
C19A C24A 1.396(7) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.394(10) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.376(9) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.393(9) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.368(8) . ?
C24A C25A 1.520(9) . ?
C25A H25A 0.9800 . ?
C25A C26A 1.490(10) . ?
C26A C27A 1.406(9) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.413(12) . ?
C28A H28A 0.9300 . ?
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
O1 C1 C2 C3 177.2(9) . . . . ?
O1 C1 C14 C13 -177.5(9) . . . . ?
C1 C2 C3 C4 -1.4(9) . . . . ?
C2 C1 C14 C13 -3.4(9) . . . . ?
C2 C3 C4 C5 179.2(6) . . . . ?
C2 C3 C4 C13 -0.3(9) . . . . ?
C3 C4 C5 C6 -137.3(6) . . . . ?
C3 C4 C5 C19 100.2(6) . . . . ?
C3 C4 C13 C12 -177.2(5) . . . . ?
C3 C4 C13 C14 0.1(8) . . . . ?
C4 C5 C6 C7 137.6(6) . . . . ?
C4 C5 C6 C11 -44.6(7) . . . . ?
C4 C5 C19 C18 -0.4(6) . . . . ?
C4 C5 C19 C20 121.7(5) . . . . ?
C4 C13 C14 C1 1.7(9) . . . . ?
C5 C4 C13 C12 3.3(7) . . . . ?
C5 C4 C13 C14 -179.4(5) . . . . ?
C5 C6 C7 C8 178.4(5) . . . . ?
C5 C6 C11 C10 -179.9(5) . . . . ?
C5 C6 C11 C12 2.1(7) . . . . ?
C5 C19 C20 C21 99.1(6) . . . . ?
C5 C19 C20 C25 -79.3(6) . . . . ?
C6 C5 C19 C18 -122.2(5) . . . . ?
C6 C5 C19 C20 0.0(7) . . . . ?
C6 C7 C8 C9 -1.0(9) . . . . ?
C6 C11 C12 C13 42.7(7) . . . . ?
C6 C11 C12 C26 -81.3(6) . . . . ?
C7 C6 C11 C10 -2.0(8) . . . . ?
C7 C6 C11 C12 -180.0(5) . . . . ?
C7 C8 C9 C10 2.6(9) . . . . ?
C8 C9 C10 C11 -4.1(9) . . . . ?
C9 C10 C11 C6 3.8(9) . . . . ?
C9 C10 C11 C12 -178.4(5) . . . . ?
C10 C11 C12 C13 -135.1(6) . . . . ?
C10 C11 C12 C26 100.9(6) . . . . ?
C11 C6 C7 C8 0.7(8) . . . . ?
C11 C12 C13 C4 -46.1(6) . . . . ?
C11 C12 C13 C14 136.6(5) . . . . ?
C11 C12 C26 C25 0.1(6) . . . . ?
C11 C12 C26 C27 122.9(6) . . . . ?
C12 C13 C14 C1 178.9(5) . . . . ?
C12 C26 C27 C18 -78.2(6) . . . . ?
C12 C26 C27 C28 101.3(7) . . . . ?
C13 C4 C5 C6 42.2(7) . . . . ?
C13 C4 C5 C19 -80.3(6) . . . . ?
C13 C12 C26 C25 -122.5(5) . . . . ?
C13 C12 C26 C27 0.2(7) . . . . ?
C14 C1 C2 C3 3.2(10) . . . . ?
C15 C16 C17 C18 -2.4(11) . . . . ?
C16 C15 C28 C27 -1.6(12) . . . . ?
C16 C17 C18 C19 179.1(6) . . . . ?
C16 C17 C18 C27 3.6(10) . . . . ?
C17 C18 C19 C5 -97.1(6) . . . . ?
C17 C18 C19 C20 139.2(6) . . . . ?
C17 C18 C27 C26 175.8(5) . . . . ?
C17 C18 C27 C28 -3.8(9) . . . . ?
C18 C19 C20 C21 -136.8(6) . . . . ?
C18 C19 C20 C25 44.8(7) . . . . ?
C18 C27 C28 C15 2.7(10) . . . . ?
C19 C5 C6 C7 -101.0(6) . . . . ?
C19 C5 C6 C11 76.8(6) . . . . ?
C19 C18 C27 C26 0.0(8) . . . . ?
C19 C18 C27 C28 -179.6(6) . . . . ?
C19 C20 C21 C22 -176.9(5) . . . . ?
C19 C20 C25 C24 176.5(5) . . . . ?
C19 C20 C25 C26 0.8(7) . . . . ?
C20 C21 C22 C23 -0.2(8) . . . . ?
C20 C25 C26 C12 78.0(6) . . . . ?
C20 C25 C26 C27 -46.0(6) . . . . ?
C21 C20 C25 C24 -1.9(8) . . . . ?
C21 C20 C25 C26 -177.5(5) . . . . ?
C21 C22 C23 C24 -0.4(8) . . . . ?
C22 C23 C24 C25 -0.2(8) . . . . ?
C23 C24 C25 C20 1.3(8) . . . . ?
C23 C24 C25 C26 176.6(5) . . . . ?
C24 C25 C26 C12 -97.4(6) . . . . ?
C24 C25 C26 C27 138.6(5) . . . . ?
C25 C20 C21 C22 1.3(8) . . . . ?
C25 C26 C27 C18 46.3(7) . . . . ?
C25 C26 C27 C28 -134.2(6) . . . . ?
C26 C12 C13 C4 77.0(6) . . . . ?
C26 C12 C13 C14 -100.2(6) . . . . ?
C26 C27 C28 C15 -176.8(6) . . . . ?
C27 C18 C19 C5 78.5(6) . . . . ?
C27 C18 C19 C20 -45.1(7) . . . . ?
C28 C15 C16 C17 1.3(13) . . . . ?
O1A C1A C2A C3A 178.5(10) . . . . ?
O1A C1A C14A C13A -178.7(10) . . . . ?
C1A C2A C3A C4A -177.7(5) . . . . ?
C1A C2A C3A C12A 0.7(9) . . . . ?
C2A C1A C14A C13A -0.5(10) . . . . ?
C2A C3A C4A C5A -136.3(5) . . . . ?
C2A C3A C4A C18A 99.0(6) . . . . ?
C2A C3A C12A C11A -178.7(5) . . . . ?
C2A C3A C12A C13A -1.4(9) . . . . ?
C3A C4A C5A C6A 138.1(5) . . . . ?
C3A C4A C5A C10A -45.4(6) . . . . ?
C3A C4A C18A C17A 1.1(7) . . . . ?
C3A C4A C18A C19A 121.8(5) . . . . ?
C3A C12A C13A C14A 1.2(9) . . . . ?
C4A C3A C12A C11A -0.3(8) . . . . ?
C4A C3A C12A C13A 177.0(5) . . . . ?
C4A C5A C6A C7A 177.5(5) . . . . ?
C4A C5A C10A C9A 180.0(5) . . . . ?
C4A C5A C10A C11A 1.2(7) . . . . ?
C4A C18A C19A C20A 97.8(6) . . . . ?
C4A C18A C19A C24A -77.6(6) . . . . ?
C5A C4A C18A C17A -121.2(5) . . . . ?
C5A C4A C18A C19A -0.5(6) . . . . ?
C5A C6A C7A C8A 3.4(8) . . . . ?
C5A C10A C11A C12A 44.1(6) . . . . ?
C5A C10A C11A C25A -78.3(6) . . . . ?
C6A C5A C10A C9A -3.4(8) . . . . ?
C6A C5A C10A C11A 177.8(5) . . . . ?
C6A C7A C8A C9A -5.8(9) . . . . ?
C7A C8A C9A C10A 3.6(8) . . . . ?
C8A C9A C10A C5A 1.1(8) . . . . ?
C8A C9A C10A C11A 179.7(5) . . . . ?
C9A C10A C11A C12A -134.6(6) . . . . ?
C9A C10A C11A C25A 103.0(6) . . . . ?
C10A C5A C6A C7A 1.2(8) . . . . ?
C10A C11A C12A C3A -44.6(7) . . . . ?
C10A C11A C12A C13A 138.2(6) . . . . ?
C10A C11A C25A C24A -0.4(7) . . . . ?
C10A C11A C25A C26A 121.3(6) . . . . ?
C11A C12A C13A C14A 178.3(6) . . . . ?
C11A C25A C26A C17A -80.3(6) . . . . ?
C11A C25A C26A C27A 98.7(6) . . . . ?
C12A C3A C4A C5A 45.3(6) . . . . ?
C12A C3A C4A C18A -79.4(7) . . . . ?
C12A C11A C25A C24A -121.9(6) . . . . ?
C12A C11A C25A C26A -0.2(6) . . . . ?
C12A C13A C14A C1A -0.3(9) . . . . ?
C14A C1A C2A C3A 0.3(9) . . . . ?
C15A C16A C17A C18A 173.9(6) . . . . ?
C15A C16A C17A C26A -2.8(10) . . . . ?
C16A C15A C28A C27A -2.8(12) . . . . ?
C16A C17A C18A C4A -101.6(6) . . . . ?
C16A C17A C18A C19A 135.9(6) . . . . ?
C16A C17A C26A C25A 179.3(6) . . . . ?
C16A C17A C26A C27A 0.3(9) . . . . ?
C17A C18A C19A C20A -139.0(6) . . . . ?
C17A C18A C19A C24A 45.6(6) . . . . ?
C17A C26A C27A C28A 0.8(9) . . . . ?
C18A C4A C5A C6A -97.5(6) . . . . ?
C18A C4A C5A C10A 78.9(6) . . . . ?
C18A C17A C26A C25A 2.4(8) . . . . ?
C18A C17A C26A C27A -176.6(5) . . . . ?
C18A C19A C20A C21A -176.9(5) . . . . ?
C18A C19A C24A C23A 178.7(5) . . . . ?
C18A C19A C24A C25A 0.0(7) . . . . ?
C19A C20A C21A C22A 0.6(9) . . . . ?
C19A C24A C25A C11A 79.3(7) . . . . ?
C19A C24A C25A C26A -44.6(7) . . . . ?
C20A C19A C24A C23A 3.0(8) . . . . ?
C20A C19A C24A C25A -175.7(5) . . . . ?
C20A C21A C22A C23A -1.0(9) . . . . ?
C21A C22A C23A C24A 2.5(8) . . . . ?
C22A C23A C24A C19A -3.4(8) . . . . ?
C22A C23A C24A C25A 175.2(5) . . . . ?
C23A C24A C25A C11A -99.4(6) . . . . ?
C23A C24A C25A C26A 136.7(5) . . . . ?
C24A C19A C20A C21A -1.6(9) . . . . ?
C24A C25A C26A C17A 43.6(7) . . . . ?
C24A C25A C26A C27A -137.4(6) . . . . ?
C25A C11A C12A C3A 77.7(6) . . . . ?
C25A C11A C12A C13A -99.4(7) . . . . ?
C25A C26A C27A C28A -178.1(6) . . . . ?
C26A C17A C18A C4A 75.2(6) . . . . ?
C26A C17A C18A C19A -47.3(6) . . . . ?
C26A C27A C28A C15A 0.5(11) . . . . ?
C28A C15A C16A C17A 4.0(11) . . . . ?
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 -0.016 -0.515 -0.522 481.9 155.2 '4 C4H4O'
