#------------------------------------------------------------------------------
#$Date: 2025-05-14 13:17:04 +0300 (Wed, 14 May 2025) $
#$Revision: 299663 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/16/1571636.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_1571636
loop_
_publ_author_name
'Samadder, Prodipta'
'Naim, Khalid'
'Sahoo, Subash Chandra'
'Neelakandan, Prakash P.'
_publ_section_title
;
 Surface coating induced room-temperature phosphorescence in flexible
 organic single crystals.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              9258
_journal_page_last               9265
_journal_paper_doi               10.1039/d4sc01708k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C15 H14 O3'
_chemical_formula_sum            'C15 H14 O3'
_chemical_formula_weight         242.26
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-01
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_audit_update_record
;
2023-10-05 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                76.429(3)
_cell_angle_beta                 78.195(3)
_cell_angle_gamma                70.242(4)
_cell_formula_units_Z            4
_cell_length_a                   9.5504(4)
_cell_length_b                   9.6216(4)
_cell_length_c                   14.9202(5)
_cell_measurement_reflns_used    6219
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1970
_cell_measurement_theta_min      3.3150
_cell_volume                     1242.47(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  -2.00   0.50    8.00    --   -9.79 -57.00 -90.00  134
  2  ω    -64.00  -1.00   0.50    8.00    --   -9.79 -19.00  60.00  126
  3  ω    -48.00 -22.00   0.50    8.00    --   -9.79 125.00  30.00   52
  4  ω    -80.00  -1.00   0.50    8.00    --   -9.79 -19.00   0.00  158
  5  ω    -43.00   4.00   0.50    8.00    --   -9.79 -38.00-180.00   94
  6  ω    -58.00 -33.00   0.50    8.00    --   -9.79 125.00-150.00   50
  7  ω     14.00  54.00   0.50    8.00    --   -9.79  57.00   0.00   80
  8  ω      7.00  49.00   0.50    8.00    --   -9.79  19.00   0.00   84
  9  ω    -19.00  43.00   0.50    8.00    --   10.07 -99.00-150.00  124
 10  ω     42.00  72.00   0.50    8.00    --   10.07  38.00-120.00   60
 11  ω    -28.00   1.00   0.50    8.00    --   10.07 120.00 -94.67   58
 12  ω     21.00  55.00   0.50    8.00    --   10.07-125.00-180.00   68
 13  ω    -33.00  -4.00   0.50    8.00    --   10.07 127.00  81.44   58
 14  ω     13.00  58.00   0.50    8.00    --   10.07-125.00  60.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0704564000
_diffrn_orient_matrix_UB_12      0.0446411000
_diffrn_orient_matrix_UB_13      0.0192416000
_diffrn_orient_matrix_UB_21      0.0347770000
_diffrn_orient_matrix_UB_22      0.0507573000
_diffrn_orient_matrix_UB_23      0.0064780000
_diffrn_orient_matrix_UB_31      -0.0131526000
_diffrn_orient_matrix_UB_32      0.0420867000
_diffrn_orient_matrix_UB_33      -0.0450020000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14173
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.308
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.021
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0487
_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)+(0.0613P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3200
_reflns_number_total             5034
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01708k5.cif
_cod_data_source_block           scs-inst-jan31
_cod_depositor_comments
;
          Adding full bibliography for 1571636.cif.

2025-05-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C30 H28 O6'
_cod_original_formula_weight         484.52
_cod_original_formula_moiety         '2(C15 H14 O3)'
_cod_original_formula_units_Z            2
_cod_database_code               1571636
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H N O B F'
_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.
;
_diffrn_oxdiff_ac3_digest_frames
;
01aafc86d3c829eee4bd00aa1588798eca01236171b
;
_diffrn_oxdiff_ac3_digest_hkl
;
0147df4e59e7bc99e335943cd38c9ec82f843b
;
_reflns_odcompleteness_completeness 99.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C6(H6), C21(H21), C29(H29), C19(H19), C7(H7), C22(H22), C25(H25),
 C3(H3), C4(H4), C28(H28), C13(H13), C18(H18), C26(H26), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C30(H30A,H30B,H30C), C15(H15A,H15B,H15C)
;
_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 1.287
_oxdiff_exptl_absorpt_empirical_full_min 0.734
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
O1 O 0.21234(11) 0.14702(12) 0.65323(7) 0.0583(3) Uani 1 1 d . . . . .
O6 O 0.16079(12) 0.36489(12) 0.96996(7) 0.0618(3) Uani 1 1 d . . . . .
O4 O 0.78442(13) 0.35308(12) 0.35207(7) 0.0636(3) Uani 1 1 d . . . . .
O3 O 0.81761(13) 0.12502(12) 0.03357(7) 0.0675(3) Uani 1 1 d . . . . .
O5 O 0.77908(13) 0.00388(12) 0.76637(7) 0.0723(4) Uani 1 1 d . . . . .
O2 O 0.21480(14) 0.50477(13) 0.23980(7) 0.0809(4) Uani 1 1 d . . . . .
C24 C 0.54701(17) 0.18764(16) 0.79537(10) 0.0448(4) Uani 1 1 d . . . . .
C14 C 0.51060(17) 0.16536(16) 0.22037(9) 0.0481(4) Uani 1 1 d . . . . .
H14 H 0.470672 0.102192 0.268144 0.058 Uiso 1 1 calc R . . . .
C5 C 0.28170(17) 0.32169(16) 0.37195(10) 0.0454(4) Uani 1 1 d . . . . .
C2 C 0.22687(17) 0.20933(16) 0.56142(10) 0.0448(4) Uani 1 1 d . . . . .
C20 C 0.70597(16) 0.17974(16) 0.63334(10) 0.0443(4) Uani 1 1 d . . . . .
C6 C 0.40030(16) 0.23769(16) 0.42292(10) 0.0474(4) Uani 1 1 d . . . . .
H6 H 0.498731 0.218524 0.393201 0.057 Uiso 1 1 calc R . . . .
C21 C 0.66428(16) 0.33410(16) 0.59819(10) 0.0474(4) Uani 1 1 d . . . . .
H21 H 0.615772 0.401427 0.638654 0.057 Uiso 1 1 calc R . . . .
C27 C 0.29031(17) 0.30088(16) 0.91690(10) 0.0460(4) Uani 1 1 d . . . . .
C29 C 0.41298(17) 0.27733(16) 0.76205(10) 0.0476(4) Uani 1 1 d . . . . .
H29 H 0.409116 0.300351 0.698310 0.057 Uiso 1 1 calc R . . . .
C19 C 0.77824(16) 0.08342(16) 0.57086(10) 0.0496(4) Uani 1 1 d . . . . .
H19 H 0.809352 -0.019457 0.592976 0.060 Uiso 1 1 calc R . . . .
C7 C 0.37287(16) 0.18330(16) 0.51631(10) 0.0477(4) Uani 1 1 d . . . . .
H7 H 0.452778 0.128650 0.549477 0.057 Uiso 1 1 calc R . . . .
C22 C 0.69393(16) 0.38747(16) 0.50498(10) 0.0496(4) Uani 1 1 d . . . . .
H22 H 0.667260 0.490429 0.482977 0.060 Uiso 1 1 calc R . . . .
C9 C 0.44602(17) 0.32071(16) 0.21201(9) 0.0470(4) Uani 1 1 d . . . . .
C17 C 0.76359(16) 0.28855(17) 0.44324(10) 0.0460(4) Uani 1 1 d . . . . .
C25 C 0.54758(17) 0.15501(16) 0.89125(10) 0.0504(4) Uani 1 1 d . . . . .
H25 H 0.635338 0.093833 0.915028 0.061 Uiso 1 1 calc R . . . .
C3 C 0.10751(17) 0.29266(15) 0.51246(10) 0.0502(4) Uani 1 1 d . . . . .
H3 H 0.009171 0.310856 0.542257 0.060 Uiso 1 1 calc R . . . .
C23 C 0.68378(17) 0.11700(16) 0.73443(10) 0.0495(4) Uani 1 1 d . . . . .
C4 C 0.13691(17) 0.34826(16) 0.41870(10) 0.0505(4) Uani 1 1 d . . . . .
H4 H 0.056921 0.405244 0.386071 0.061 Uiso 1 1 calc R . . . .
C12 C 0.69611(17) 0.19702(17) 0.08937(10) 0.0488(4) Uani 1 1 d . . . . .
C28 C 0.28671(17) 0.33212(16) 0.82194(10) 0.0494(4) Uani 1 1 d . . . . .
H28 H 0.197935 0.390763 0.798494 0.059 Uiso 1 1 calc R . . . .
C13 C 0.63184(17) 0.10480(16) 0.15923(9) 0.0494(4) Uani 1 1 d . . . . .
H13 H 0.671384 0.001089 0.164572 0.059 Uiso 1 1 calc R . . . .
C18 C 0.80540(16) 0.13564(16) 0.47681(10) 0.0506(4) Uani 1 1 d . . . . .
H18 H 0.851653 0.068404 0.436055 0.061 Uiso 1 1 calc R . . . .
C26 C 0.42181(18) 0.21079(16) 0.95193(10) 0.0506(4) Uani 1 1 d . . . . .
H26 H 0.425083 0.188237 1.015732 0.061 Uiso 1 1 calc R . . . .
C8 C 0.30755(18) 0.39000(17) 0.27233(10) 0.0529(4) Uani 1 1 d . . . . .
C10 C 0.51009(19) 0.41099(17) 0.14074(10) 0.0551(4) Uani 1 1 d . . . . .
H10 H 0.468025 0.514696 0.133559 0.066 Uiso 1 1 calc R . . . .
C11 C 0.63445(19) 0.35135(18) 0.08020(10) 0.0566(4) Uani 1 1 d . . . . .
H11 H 0.676605 0.414257 0.033579 0.068 Uiso 1 1 calc R . . . .
C1 C 0.06537(19) 0.1744(2) 0.70463(11) 0.0741(5) Uani 1 1 d . . . . .
H1A H 0.005093 0.137908 0.677230 0.111 Uiso 1 1 calc GR . . . .
H1B H 0.020296 0.280263 0.703374 0.111 Uiso 1 1 calc GR . . . .
H1C H 0.071732 0.123341 0.767896 0.111 Uiso 1 1 calc GR . . . .
C16 C 0.8528(2) 0.2564(2) 0.28556(10) 0.0767(6) Uani 1 1 d . . . . .
H16A H 0.850935 0.315018 0.223893 0.115 Uiso 1 1 calc GR . . . .
H16B H 0.798515 0.185878 0.292570 0.115 Uiso 1 1 calc GR . . . .
H16C H 0.954941 0.203062 0.295448 0.115 Uiso 1 1 calc GR . . . .
C30 C 0.1551(2) 0.3308(2) 1.06878(10) 0.0825(6) Uani 1 1 d . . . . .
H30A H 0.232121 0.358586 1.086023 0.124 Uiso 1 1 calc GR . . . .
H30B H 0.170781 0.225068 1.089838 0.124 Uiso 1 1 calc GR . . . .
H30C H 0.058621 0.385658 1.096959 0.124 Uiso 1 1 calc GR . . . .
C15 C 0.8869(2) 0.2130(2) -0.04140(12) 0.0908(7) Uani 1 1 d . . . . .
H15A H 0.816283 0.270036 -0.083991 0.136 Uiso 1 1 calc GR . . . .
H15B H 0.972589 0.147951 -0.073305 0.136 Uiso 1 1 calc GR . . . .
H15C H 0.918525 0.280073 -0.017347 0.136 Uiso 1 1 calc GR . . . .
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'
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
C2 O1 C1 118.38(11) . . ?
C27 O6 C30 118.58(12) . . ?
C17 O4 C16 117.85(12) . . ?
C12 O3 C15 118.56(13) . . ?
C29 C24 C23 123.18(13) . . ?
C25 C24 C29 117.67(14) . . ?
C25 C24 C23 118.99(13) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C9 120.91(14) . . ?
C6 C5 C8 122.11(14) . . ?
C4 C5 C6 117.93(13) . . ?
C4 C5 C8 119.84(13) . . ?
O1 C2 C7 115.55(13) . . ?
O1 C2 C3 124.50(13) . . ?
C7 C2 C3 119.95(13) . . ?
C21 C20 C23 122.82(13) . . ?
C19 C20 C21 117.70(13) . . ?
C19 C20 C23 119.39(13) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.71(14) . . ?
C7 C6 H6 119.6 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.96(13) . . ?
C22 C21 H21 119.5 . . ?
O6 C27 C28 115.95(13) . . ?
O6 C27 C26 124.36(13) . . ?
C28 C27 C26 119.68(14) . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 120.93(13) . . ?
C28 C29 H29 119.5 . . ?
C20 C19 H19 119.1 . . ?
C18 C19 C20 121.83(13) . . ?
C18 C19 H19 119.1 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.39(14) . . ?
C6 C7 H7 119.8 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C17 120.34(13) . . ?
C17 C22 H22 119.8 . . ?
C14 C9 C8 122.35(13) . . ?
C10 C9 C14 117.78(14) . . ?
C10 C9 C8 119.75(14) . . ?
O4 C17 C22 115.60(13) . . ?
O4 C17 C18 124.96(14) . . ?
C18 C17 C22 119.43(13) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.85(14) . . ?
C26 C25 H25 119.1 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.02(14) . . ?
C4 C3 H3 120.5 . . ?
O5 C23 C24 120.38(14) . . ?
O5 C23 C20 118.93(14) . . ?
C24 C23 C20 120.67(13) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 C5 122.00(14) . . ?
C3 C4 H4 119.0 . . ?
O3 C12 C13 115.55(13) . . ?
O3 C12 C11 124.90(14) . . ?
C11 C12 C13 119.55(14) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.54(14) . . ?
C29 C28 H28 119.7 . . ?
C14 C13 C12 120.46(14) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C19 C18 C17 119.71(14) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.31(13) . . ?
C25 C26 H26 120.3 . . ?
O2 C8 C5 119.96(15) . . ?
O2 C8 C9 119.77(14) . . ?
C9 C8 C5 120.27(13) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.81(14) . . ?
C11 C10 H10 119.1 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.46(14) . . ?
C10 C11 H11 120.3 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C30 H30A 109.5 . . ?
O6 C30 H30B 109.5 . . ?
O6 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 C2 1.3594(16) . ?
O1 C1 1.4255(17) . ?
O6 C27 1.3599(17) . ?
O6 C30 1.4272(16) . ?
O4 C17 1.3608(16) . ?
O4 C16 1.4265(18) . ?
O3 C12 1.3606(17) . ?
O3 C15 1.4273(18) . ?
O5 C23 1.2266(16) . ?
O2 C8 1.2258(16) . ?
C24 C29 1.3938(19) . ?
C24 C25 1.3915(18) . ?
C24 C23 1.483(2) . ?
C14 H14 0.9300 . ?
C14 C9 1.3968(19) . ?
C14 C13 1.3688(18) . ?
C5 C6 1.3998(19) . ?
C5 C4 1.3835(19) . ?
C5 C8 1.4843(19) . ?
C2 C7 1.3853(19) . ?
C2 C3 1.3870(19) . ?
C20 C21 1.3997(19) . ?
C20 C19 1.3835(19) . ?
C20 C23 1.4875(19) . ?
C6 H6 0.9300 . ?
C6 C7 1.3731(18) . ?
C21 H21 0.9300 . ?
C21 C22 1.3712(17) . ?
C27 C28 1.3827(17) . ?
C27 C26 1.386(2) . ?
C29 H29 0.9300 . ?
C29 C28 1.3715(19) . ?
C19 H19 0.9300 . ?
C19 C18 1.3774(18) . ?
C7 H7 0.9300 . ?
C22 H22 0.9300 . ?
C22 C17 1.3892(19) . ?
C9 C8 1.484(2) . ?
C9 C10 1.3854(19) . ?
C17 C18 1.3833(19) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.3826(18) . ?
C4 H4 0.9300 . ?
C12 C13 1.3867(18) . ?
C12 C11 1.385(2) . ?
C28 H28 0.9300 . ?
C13 H13 0.9300 . ?
C18 H18 0.9300 . ?
C26 H26 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.378(2) . ?
C11 H11 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
