#------------------------------------------------------------------------------
#$Date: 2024-11-20 04:47:49 +0200 (Wed, 20 Nov 2024) $
#$Revision: 296004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/31/1573196.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_1573196
loop_
_publ_author_name
'Zhou, Wenju'
'Aslandukov, Andrey'
'Minchenkova, Anastasiia'
'Hanfland, Michael'
'Dubrovinsky, Leonid'
'Dubrovinskaia, Natalia'
_publ_section_title
;
 Structural transformations and stability of benzo[a]pyrene under high
 pressure.
;
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252524010455
_journal_volume                  12
_journal_year                    2025
_chemical_formula_moiety         'C20 H12'
_chemical_formula_sum            'C20 H12'
_chemical_formula_weight         252.30
_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   geom
_audit_creation_date             2024-08-18
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                91.675(15)
_cell_angle_beta                 90.433(7)
_cell_angle_gamma                95.755(6)
_cell_formula_units_Z            4
_cell_length_a                   3.41340(10)
_cell_length_b                   12.5674(19)
_cell_length_c                   21.367(5)
_cell_measurement_reflns_used    523
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.1210
_cell_measurement_theta_min      3.5010
_cell_volume                     911.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.70a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro 1.171.43.70a (Rigaku OD, 2023) (IMPORT)'
_computing_data_reduction        'CrysAlisPro 1.171.43.70a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.272
_diffrn_measured_fraction_theta_max 0.153
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -33.00  33.00   0.50    1.00    --    0.00   0.00   0.00  132
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.272
_diffrn_reflns_Laue_measured_fraction_max 0.153
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2374
_diffrn_reflns_point_group_measured_fraction_full 0.272
_diffrn_reflns_point_group_measured_fraction_max 0.153
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         21.298
_diffrn_reflns_theta_min         3.461
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.048
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.70a (Rigaku Oxford Diffraction, 2023)
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    1.838
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.012
_exptl_crystal_size_mid          0.011
_exptl_crystal_size_min          0.011
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         1617
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0509
_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)+(0.1029P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1036
_reflns_number_total             1617
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lq5058.cif
_cod_data_source_block           benzoapyrene_9.1GPa
_cod_original_cell_volume        911.5(2)
_cod_database_code               1573196
_shelx_shelxl_version_number     2017/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C61) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C79) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
3.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C27(H27), C29(H29), C31(H31), C33(H33), C35(H35), C37(H37),
 C39(H39), C41(H41), C43(H43), C49(H49), C51(H51), C57(H57), C59(H59), C61(H61),
  C63(H63), C65(H65), C67(H67), C69(H69), C71(H71), C73(H73), C75(H75),
 C77(H77), C79(H79)
;
_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
- Detector area scaling
;
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
C1 C -0.0333(9) 0.2330(5) 0.1653(4) 0.019(4) Uani 1 1 d . U . . .
C3 C 0.9800(6) 0.2525(4) 0.6623(3) 0.033(5) Uani 1 1 d . . . . .
C5 C 0.5217(6) 0.2865(4) 0.5063(3) 0.025(5) Uani 1 1 d . . . . .
C7 C 0.4552(10) 0.2230(6) 0.0097(5) 0.020(7) Uani 1 1 d . . . . .
C9 C 0.5973(10) 0.3333(6) 0.0061(5) 0.022(6) Uani 1 1 d . . . . .
C11 C 0.3476(6) 0.1808(4) 0.4937(4) 0.033(5) Uani 1 1 d . . . . .
C13 C -0.1756(9) 0.1236(6) 0.1714(5) 0.025(6) Uani 1 1 d . . . . .
C15 C 1.1440(6) 0.3572(4) 0.6778(4) 0.032(5) Uani 1 1 d . . . . .
C17 C 0.7707(6) 0.2305(4) 0.6073(4) 0.048(5) Uani 1 1 d . . . . .
C19 C 0.1778(8) 0.2645(5) 0.1115(4) 0.017(4) Uani 1 1 d . U . . .
C21 C 0.7300(6) 0.3098(4) 0.5621(3) 0.028(5) Uani 1 1 d . . . . .
C23 C 0.2445(8) 0.1883(5) 0.0634(4) 0.026(6) Uani 1 1 d . . . . .
C25 C 0.3890(6) 0.1016(4) 0.5388(3) 0.031(5) Uani 1 1 d . . . . .
H25 H 0.266824 0.032918 0.530969 0.037 Uiso 1 1 calc R U . . .
C27 C 0.5257(10) 0.4041(6) 0.0537(5) 0.031(7) Uani 1 1 d . . . . .
H27 H 0.619991 0.475624 0.049862 0.038 Uiso 1 1 calc R U . . .
C29 C -0.0969(9) 0.0504(6) 0.1243(5) 0.020(6) Uani 1 1 d . . . . .
H29 H -0.184330 -0.021441 0.128749 0.024 Uiso 1 1 calc R U . . .
C31 C 1.0957(6) 0.4394(4) 0.6343(4) 0.023(5) Uani 1 1 d . . . . .
H31 H 1.201958 0.509167 0.643526 0.028 Uiso 1 1 calc R U . . .
C33 C 0.8058(10) 0.3653(6) -0.0483(5) 0.039(7) Uani 1 1 d . . . . .
H33 H 0.898464 0.437063 -0.051703 0.046 Uiso 1 1 calc R U . . .
C35 C 0.1347(6) 0.1573(4) 0.4392(4) 0.031(5) Uani 1 1 d . . . . .
H35 H 0.010060 0.088595 0.432431 0.038 Uiso 1 1 calc R U . . .
C37 C 0.6547(6) 0.0423(4) 0.6372(3) 0.036(5) Uani 1 1 d . . . . .
H37 H 0.530908 -0.026580 0.630778 0.043 Uiso 1 1 calc R U . . .
C39 C 0.2524(10) 0.4473(7) 0.1546(6) 0.048(7) Uani 1 1 d . . . . .
H39 H 0.347405 0.518782 0.151040 0.057 Uiso 1 1 calc R U . . .
C41 C 0.9000(6) 0.4166(4) 0.5808(4) 0.038(5) Uani 1 1 d . . . . .
H41 H 0.870265 0.472168 0.553896 0.046 Uiso 1 1 calc R U . . .
C43 C 0.1032(6) 0.0801(4) 0.0719(3) 0.030(6) Uani 1 1 d . . . . .
H43 H 0.147898 0.028735 0.041301 0.036 Uiso 1 1 calc R U . . .
C45 C 0.5959(6) 0.1216(4) 0.5919(4) 0.034(5) Uani 1 1 d . . . . .
C47 C 0.3233(9) 0.3754(6) 0.1067(5) 0.021(6) Uani 1 1 d . . . . .
C49 C 0.5236(11) 0.1528(6) -0.0409(5) 0.026(7) Uani 1 1 d . . . . .
H49 H 0.428712 0.080993 -0.038824 0.032 Uiso 1 1 calc R U . . .
C51 C 0.4793(6) 0.3626(4) 0.4596(3) 0.032(5) Uani 1 1 d . . . . .
H51 H 0.594558 0.432350 0.465797 0.039 Uiso 1 1 calc R U . . .
C53 C -0.1069(8) 0.3066(6) 0.2120(5) 0.048(7) Uani 1 1 d . . . . .
C55 C 1.0344(6) 0.1697(4) 0.7052(4) 0.041(5) Uani 1 1 d . . . . .
C57 C 1.3515(7) 0.3777(5) 0.7325(4) 0.045(5) Uani 1 1 d . . . . .
H57 H 1.467041 0.446790 0.741295 0.054 Uiso 1 1 calc R U . . .
C59 C -0.3864(9) 0.0935(6) 0.2241(5) 0.031(6) Uani 1 1 d . . . . .
H59 H -0.480097 0.022066 0.228645 0.037 Uiso 1 1 calc R U . . .
C61 C 0.7250(6) 0.1869(4) -0.0931(3) 0.028(4) Uani 1 1 d . U . . .
H61 H 0.761999 0.139390 -0.126211 0.033 Uiso 1 1 calc R U . . .
C63 C 0.2765(7) 0.3356(5) 0.4067(4) 0.034(5) Uani 1 1 d . . . . .
H63 H 0.251267 0.387139 0.376969 0.040 Uiso 1 1 calc R U . . .
C65 C 0.8759(11) 0.2960(7) -0.0955(6) 0.047(7) Uani 1 1 d . . . . .
H65 H 1.023564 0.319935 -0.129659 0.057 Uiso 1 1 calc R U . . .
C67 C 0.1019(7) 0.2313(5) 0.3953(4) 0.031(5) Uani 1 1 d . . . . .
H67 H -0.034771 0.213142 0.358070 0.037 Uiso 1 1 calc R U . . .
C69 C 0.8797(6) 0.0638(4) 0.6878(3) 0.033(5) Uani 1 1 d . . . . .
H69 H 0.937709 0.007804 0.712635 0.040 Uiso 1 1 calc R U . . .
C71 C 0.0487(6) 0.4171(4) 0.2068(4) 0.045(5) Uani 1 1 d . . . . .
H71 H 0.010354 0.466966 0.238628 0.053 Uiso 1 1 calc R U . . .
C73 C 1.2362(7) 0.1966(5) 0.7617(4) 0.038(6) Uani 1 1 d . . . . .
H73 H 1.262479 0.143752 0.790565 0.046 Uiso 1 1 calc R U . . .
C75 C -0.3199(6) 0.2745(5) 0.2643(4) 0.028(5) Uani 1 1 d . . . . .
H75 H -0.369961 0.324052 0.295699 0.034 Uiso 1 1 calc R U . . .
C77 C 1.3955(7) 0.2991(5) 0.7753(4) 0.043(5) Uani 1 1 d . . . . .
H77 H 1.531287 0.315701 0.812778 0.051 Uiso 1 1 calc R U . . .
C79 C -0.4582(9) 0.1668(6) 0.2693(5) 0.024(6) Uani 1 1 d . U . . .
H79 H -0.602185 0.144969 0.304249 0.029 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 -0.0001 0.0005 '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'
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
C19 C1 C13 119.3(9) . . ?
C53 C1 C13 119.6(6) . . ?
C53 C1 C19 121.2(6) . . ?
C15 C3 C55 118.4(6) . . ?
C17 C3 C15 120.8(3) . . ?
C17 C3 C55 120.9(5) . . ?
C11 C5 C51 117.0(6) . . ?
C21 C5 C11 119.3(3) . . ?
C21 C5 C51 123.7(5) . . ?
C23 C7 C9 118.8(10) . . ?
C49 C7 C9 118.8(6) . . ?
C49 C7 C23 122.4(7) . . ?
C27 C9 C7 120.1(6) . . ?
C27 C9 C33 122.5(7) . . ?
C33 C9 C7 117.4(10) . . ?
C5 C11 C25 118.9(6) . . ?
C35 C11 C5 119.8(3) . . ?
C35 C11 C25 121.3(5) . . ?
C29 C13 C1 118.9(6) . . ?
C59 C13 C1 118.9(10) . . ?
C59 C13 C29 122.2(6) . . ?
C3 C15 C31 118.2(7) . . ?
C57 C15 C3 120.0(3) . . ?
C57 C15 C31 121.8(6) . . ?
C3 C17 C21 122.2(5) . . ?
C3 C17 C45 120.4(3) . . ?
C21 C17 C45 117.3(6) . . ?
C1 C19 C23 120.5(6) . . ?
C1 C19 C47 118.3(9) . . ?
C23 C19 C47 121.2(6) . . ?
C5 C21 C17 121.8(5) . . ?
C5 C21 C41 123.4(3) . . ?
C17 C21 C41 114.7(6) . . ?
C7 C23 C19 119.0(6) . . ?
C43 C23 C7 122.7(9) . . ?
C43 C23 C19 118.3(5) . . ?
C11 C25 H25 118.6 . . ?
C45 C25 C11 122.8(5) . . ?
C45 C25 H25 118.6 . . ?
C9 C27 H27 118.2 . . ?
C47 C27 C9 123.7(7) . . ?
C47 C27 H27 118.2 . . ?
C13 C29 H29 118.9 . . ?
C43 C29 C13 122.3(5) . . ?
C43 C29 H29 118.9 . . ?
C15 C31 H31 119.8 . . ?
C41 C31 C15 120.5(5) . . ?
C41 C31 H31 119.8 . . ?
C9 C33 H33 118.6 . . ?
C65 C33 C9 122.7(7) . . ?
C65 C33 H33 118.6 . . ?
C11 C35 H35 119.1 . . ?
C67 C35 C11 121.8(6) . . ?
C67 C35 H35 119.1 . . ?
C45 C37 H37 118.9 . . ?
C69 C37 H37 118.9 . . ?
C69 C37 C45 122.3(5) . . ?
C47 C39 H39 118.8 . . ?
C71 C39 H39 118.8 . . ?
C71 C39 C47 122.4(6) . . ?
C21 C41 H41 118.2 . . ?
C31 C41 C21 123.6(3) . . ?
C31 C41 H41 118.2 . . ?
C23 C43 H43 119.6 . . ?
C29 C43 C23 120.7(8) . . ?
C29 C43 H43 119.6 . . ?
C25 C45 C17 119.8(3) . . ?
C25 C45 C37 124.0(5) . . ?
C37 C45 C17 116.2(6) . . ?
C27 C47 C19 117.2(10) . . ?
C27 C47 C39 123.3(7) . . ?
C39 C47 C19 119.5(6) . . ?
C7 C49 H49 118.9 . . ?
C61 C49 C7 122.2(6) . . ?
C61 C49 H49 118.9 . . ?
C5 C51 H51 119.4 . . ?
C63 C51 C5 121.1(5) . . ?
C63 C51 H51 119.4 . . ?
C1 C53 C71 119.5(6) . . ?
C1 C53 C75 120.4(6) . . ?
C75 C53 C71 120.0(9) . . ?
C69 C55 C3 117.7(6) . . ?
C73 C55 C3 118.9(6) . . ?
C73 C55 C69 123.4(3) . . ?
C15 C57 H57 118.9 . . ?
C15 C57 C77 122.2(6) . . ?
C77 C57 H57 118.9 . . ?
C13 C59 H59 119.6 . . ?
C79 C59 C13 120.8(6) . . ?
C79 C59 H59 119.6 . . ?
C49 C61 H61 120.7 . . ?
C49 C61 C65 118.7(9) . . ?
C65 C61 H61 120.7 . . ?
C51 C63 H63 119.4 . . ?
C51 C63 C67 121.2(3) . . ?
C67 C63 H63 119.4 . . ?
C33 C65 C61 120.2(6) . . ?
C33 C65 H65 119.9 . . ?
C61 C65 H65 119.9 . . ?
C35 C67 C63 119.0(7) . . ?
C35 C67 H67 120.5 . . ?
C63 C67 H67 120.5 . . ?
C37 C69 C55 122.0(3) . . ?
C37 C69 H69 119.0 . . ?
C55 C69 H69 119.0 . . ?
C39 C71 C53 119.0(9) . . ?
C39 C71 H71 120.5 . . ?
C53 C71 H71 120.5 . . ?
C55 C73 H73 119.3 . . ?
C77 C73 C55 121.4(3) . . ?
C77 C73 H73 119.3 . . ?
C53 C75 H75 120.4 . . ?
C53 C75 C79 119.1(8) . . ?
C79 C75 H75 120.4 . . ?
C57 C77 H77 120.5 . . ?
C73 C77 C57 119.1(7) . . ?
C73 C77 H77 120.5 . . ?
C59 C79 C75 121.2(6) . . ?
C59 C79 H79 119.4 . . ?
C75 C79 H79 119.4 . . ?
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
C1 C13 1.422(8) . ?
C1 C19 1.407(8) . ?
C1 C53 1.383(18) . ?
C3 C15 1.407(9) . ?
C3 C17 1.377(10) . ?
C3 C55 1.432(4) . ?
C5 C11 1.417(8) . ?
C5 C21 1.391(10) . ?
C5 C51 1.419(5) . ?
C7 C9 1.426(9) . ?
C7 C23 1.415(9) . ?
C7 C49 1.41(2) . ?
C9 C27 1.37(2) . ?
C9 C33 1.414(9) . ?
C11 C25 1.422(4) . ?
C11 C35 1.376(10) . ?
C13 C29 1.390(18) . ?
C13 C59 1.383(9) . ?
C15 C31 1.430(4) . ?
C15 C57 1.366(10) . ?
C17 C21 1.425(4) . ?
C17 C45 1.464(9) . ?
C19 C23 1.419(16) . ?
C19 C47 1.438(8) . ?
C21 C41 1.452(9) . ?
C23 C43 1.414(7) . ?
C25 H25 0.9300 . ?
C25 C45 1.337(10) . ?
C27 H27 0.9300 . ?
C27 C47 1.369(9) . ?
C29 H29 0.9300 . ?
C29 C43 1.357(8) . ?
C31 H31 0.9300 . ?
C31 C41 1.329(10) . ?
C33 H33 0.9300 . ?
C33 C65 1.35(2) . ?
C35 H35 0.9300 . ?
C35 C67 1.353(5) . ?
C37 H37 0.9300 . ?
C37 C45 1.436(4) . ?
C37 C69 1.327(9) . ?
C39 H39 0.9300 . ?
C39 C47 1.38(2) . ?
C39 C71 1.361(9) . ?
C41 H41 0.9300 . ?
C43 H43 0.9300 . ?
C49 H49 0.9300 . ?
C49 C61 1.370(8) . ?
C51 H51 0.9300 . ?
C51 C63 1.338(10) . ?
C53 C71 1.444(8) . ?
C53 C75 1.386(8) . ?
C55 C69 1.419(9) . ?
C55 C73 1.402(11) . ?
C57 H57 0.9300 . ?
C57 C77 1.383(5) . ?
C59 H59 0.9300 . ?
C59 C79 1.356(19) . ?
C61 H61 0.9300 . ?
C61 C65 1.419(9) . ?
C63 H63 0.9300 . ?
C63 C67 1.398(9) . ?
C65 H65 0.9300 . ?
C67 H67 0.9300 . ?
C69 H69 0.9300 . ?
C71 H71 0.9300 . ?
C73 H73 0.9300 . ?
C73 C77 1.369(9) . ?
C75 H75 0.9300 . ?
C75 C79 1.395(8) . ?
C77 H77 0.9300 . ?
C79 H79 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
C1 C13 C29 C43 -1.6(9) . . . . ?
C1 C13 C59 C79 0.2(8) . . . . ?
C1 C19 C23 C7 179.5(3) . . . . ?
C1 C19 C23 C43 -1.8(7) . . . . ?
C1 C19 C47 C27 -179.6(4) . . . . ?
C1 C19 C47 C39 0.0(8) . . . . ?
C1 C53 C71 C39 2.5(7) . . . . ?
C1 C53 C75 C79 0.2(7) . . . . ?
C3 C15 C31 C41 0.1(8) . . . . ?
C3 C15 C57 C77 -2.6(8) . . . . ?
C3 C17 C21 C5 179.3(4) . . . . ?
C3 C17 C21 C41 -4.5(7) . . . . ?
C3 C17 C45 C25 179.1(4) . . . . ?
C3 C17 C45 C37 0.4(7) . . . . ?
C3 C55 C69 C37 -7.3(8) . . . . ?
C3 C55 C73 C77 -2.8(8) . . . . ?
C5 C11 C25 C45 -2.1(8) . . . . ?
C5 C11 C35 C67 3.4(8) . . . . ?
C5 C21 C41 C31 179.3(4) . . . . ?
C5 C51 C63 C67 -0.6(8) . . . . ?
C7 C9 C27 C47 0.6(10) . . . . ?
C7 C9 C33 C65 -0.6(9) . . . . ?
C7 C23 C43 C29 179.9(4) . . . . ?
C7 C49 C61 C65 1.3(8) . . . . ?
C9 C7 C23 C19 0.7(8) . . . . ?
C9 C7 C23 C43 -178.0(4) . . . . ?
C9 C7 C49 C61 0.7(10) . . . . ?
C9 C27 C47 C19 -0.4(9) . . . . ?
C9 C27 C47 C39 180.0(7) . . . . ?
C9 C33 C65 C61 2.6(11) . . . . ?
C11 C5 C21 C17 -0.6(8) . . . . ?
C11 C5 C21 C41 -176.5(4) . . . . ?
C11 C5 C51 C63 1.4(7) . . . . ?
C11 C25 C45 C17 3.8(8) . . . . ?
C11 C25 C45 C37 -177.6(5) . . . . ?
C11 C35 C67 C63 -2.5(8) . . . . ?
C13 C1 C19 C23 0.7(7) . . . . ?
C13 C1 C19 C47 -179.2(4) . . . . ?
C13 C1 C53 C71 178.0(3) . . . . ?
C13 C1 C53 C75 -0.4(8) . . . . ?
C13 C29 C43 C23 0.6(7) . . . . ?
C13 C59 C79 C75 -0.5(10) . . . . ?
C15 C3 C17 C21 3.9(8) . . . . ?
C15 C3 C17 C45 -179.1(4) . . . . ?
C15 C3 C55 C69 -177.7(4) . . . . ?
C15 C3 C55 C73 2.2(7) . . . . ?
C15 C31 C41 C21 -1.1(8) . . . . ?
C15 C57 C77 C73 2.0(8) . . . . ?
C17 C3 C15 C31 -1.5(8) . . . . ?
C17 C3 C15 C57 -179.9(4) . . . . ?
C17 C3 C55 C69 2.5(7) . . . . ?
C17 C3 C55 C73 -177.5(4) . . . . ?
C17 C21 C41 C31 3.1(7) . . . . ?
C19 C1 C13 C29 0.9(8) . . . . ?
C19 C1 C13 C59 -179.3(4) . . . . ?
C19 C1 C53 C71 -2.5(8) . . . . ?
C19 C1 C53 C75 179.1(3) . . . . ?
C19 C23 C43 C29 1.1(6) . . . . ?
C21 C5 C11 C25 0.4(8) . . . . ?
C21 C5 C11 C35 178.8(5) . . . . ?
C21 C5 C51 C63 179.8(5) . . . . ?
C21 C17 C45 C25 -3.7(8) . . . . ?
C21 C17 C45 C37 177.6(4) . . . . ?
C23 C7 C9 C27 -0.7(9) . . . . ?
C23 C7 C9 C33 -179.9(4) . . . . ?
C23 C7 C49 C61 179.5(3) . . . . ?
C23 C19 C47 C27 0.4(7) . . . . ?
C23 C19 C47 C39 -180.0(6) . . . . ?
C25 C11 C35 C67 -178.3(5) . . . . ?
C27 C9 C33 C65 -179.8(7) . . . . ?
C29 C13 C59 C79 180.0(6) . . . . ?
C31 C15 C57 C77 179.1(5) . . . . ?
C33 C9 C27 C47 179.7(4) . . . . ?
C35 C11 C25 C45 179.5(5) . . . . ?
C45 C17 C21 C5 2.1(7) . . . . ?
C45 C17 C21 C41 178.4(4) . . . . ?
C45 C37 C69 C55 8.7(9) . . . . ?
C47 C19 C23 C7 -0.6(8) . . . . ?
C47 C19 C23 C43 178.2(3) . . . . ?
C47 C39 C71 C53 -1.3(8) . . . . ?
C49 C7 C9 C27 178.1(7) . . . . ?
C49 C7 C9 C33 -1.0(8) . . . . ?
C49 C7 C23 C19 -178.1(6) . . . . ?
C49 C7 C23 C43 3.2(9) . . . . ?
C49 C61 C65 C33 -2.9(8) . . . . ?
C51 C5 C11 C25 178.9(4) . . . . ?
C51 C5 C11 C35 -2.7(8) . . . . ?
C51 C5 C21 C17 -178.9(5) . . . . ?
C51 C5 C21 C41 5.2(8) . . . . ?
C51 C63 C67 C35 1.1(8) . . . . ?
C53 C1 C13 C29 -179.5(6) . . . . ?
C53 C1 C13 C59 0.2(8) . . . . ?
C53 C1 C19 C23 -178.8(5) . . . . ?
C53 C1 C19 C47 1.2(7) . . . . ?
C53 C75 C79 C59 0.3(8) . . . . ?
C55 C3 C15 C31 178.8(4) . . . . ?
C55 C3 C15 C57 0.4(8) . . . . ?
C55 C3 C17 C21 -176.4(5) . . . . ?
C55 C3 C17 C45 0.6(8) . . . . ?
C55 C73 C77 C57 0.8(8) . . . . ?
C57 C15 C31 C41 178.5(5) . . . . ?
C59 C13 C29 C43 178.7(3) . . . . ?
C69 C37 C45 C17 -5.1(8) . . . . ?
C69 C37 C45 C25 176.3(5) . . . . ?
C69 C55 C73 C77 177.1(4) . . . . ?
C71 C39 C47 C19 0.1(10) . . . . ?
C71 C39 C47 C27 179.7(3) . . . . ?
C71 C53 C75 C79 -178.2(4) . . . . ?
C73 C55 C69 C37 172.8(5) . . . . ?
C75 C53 C71 C39 -179.1(4) . . . . ?
