#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/45/7234521.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_7234521
loop_
_publ_author_name
'Shiv Kumar'
'Deepak Kumar'
'Yogesh Patil'
'Satish Patil'
_publ_section_title
;
 Fluoranthene derivatives as blue fluorescent materials for non-doped
 organic light-emitting diodes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              193
_journal_page_last               200
_journal_paper_doi               10.1039/C5TC02926K
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C34 H22'
_chemical_formula_sum            'C34 H22'
_chemical_formula_weight         430.52
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.512(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4175(4)
_cell_length_b                   24.6449(11)
_cell_length_c                   8.6723(4)
_cell_measurement_reflns_used    5600
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      2.8
_cell_volume                     2224.37(17)
_computing_cell_refinement       'Oxford Xcalibur'
_computing_data_collection       'Oxford Xcalibur (Mova) diffractometer '
_computing_data_reduction        'Oxford Xcalibur'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  WinGx1.80.05
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    Shelxs-97
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Oxford Xcalibur (Mova) diffractometer '
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18570
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9964
_exptl_absorpt_correction_T_min  0.9920
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0440P)²+0.7876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                3593
_reflns_number_total             4331
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-193.cif
_cod_data_source_block           dpm1-red
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7234521
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.65927(12) -0.03660(5) 0.74216(15) 0.0197(3) Uani 1 1 d . . .
C2 C 0.54198(12) -0.05716(5) 0.79536(15) 0.0192(3) Uani 1 1 d . . .
C3 C 0.54124(13) -0.10935(6) 0.85226(16) 0.0217(3) Uani 1 1 d . . .
H3 H 0.4655 -0.1241 0.8928 0.026 Uiso 1 1 calc R . .
C4 C 0.65510(13) -0.14063(6) 0.84928(16) 0.0242(3) Uani 1 1 d . . .
H4 H 0.6533 -0.1770 0.8858 0.029 Uiso 1 1 calc R . .
C5 C 0.76772(13) -0.12075(6) 0.79593(16) 0.0243(3) Uani 1 1 d . . .
H5 H 0.8419 -0.1432 0.7961 0.029 Uiso 1 1 calc R . .
C6 C 0.77340(12) -0.06674(6) 0.74059(16) 0.0218(3) Uani 1 1 d . . .
C7 C 0.88198(13) -0.03972(6) 0.68266(17) 0.0241(3) Uani 1 1 d . . .
H7 H 0.9623 -0.0579 0.6805 0.029 Uiso 1 1 calc R . .
C8 C 0.87028(13) 0.01256(6) 0.62999(16) 0.0240(3) Uani 1 1 d . . .
H8 H 0.9432 0.0296 0.5890 0.029 Uiso 1 1 calc R . .
C9 C 0.75369(13) 0.04241(6) 0.63409(16) 0.0220(3) Uani 1 1 d . . .
H9 H 0.7489 0.0786 0.5965 0.026 Uiso 1 1 calc R . .
C10 C 0.64772(12) 0.01793(5) 0.69350(15) 0.0195(3) Uani 1 1 d . . .
C11 C 0.51330(12) 0.03417(5) 0.72109(15) 0.0193(3) Uani 1 1 d . . .
C12 C 0.44758(12) -0.01228(5) 0.77537(15) 0.0189(3) Uani 1 1 d . . .
C13 C 0.31601(12) -0.00960(5) 0.80000(15) 0.0194(3) Uani 1 1 d . . .
C14 C 0.25544(12) 0.04041(5) 0.77692(16) 0.0208(3) Uani 1 1 d . . .
H14 H 0.1661 0.0428 0.7934 0.025 Uiso 1 1 calc R . .
C15 C 0.31928(12) 0.08709(5) 0.73095(15) 0.0198(3) Uani 1 1 d . . .
C16 C 0.45180(12) 0.08421(5) 0.70249(15) 0.0187(3) Uani 1 1 d . . .
C17 C 0.52339(12) 0.13326(5) 0.65366(16) 0.0192(3) Uani 1 1 d . . .
C18 C 0.62654(13) 0.15360(6) 0.74461(16) 0.0219(3) Uani 1 1 d . . .
H18 H 0.6521 0.1359 0.8383 0.026 Uiso 1 1 calc R . .
C19 C 0.69192(13) 0.19955(6) 0.69875(17) 0.0259(3) Uani 1 1 d . . .
H19 H 0.7622 0.2130 0.7609 0.031 Uiso 1 1 calc R . .
C20 C 0.65502(14) 0.22586(6) 0.56239(18) 0.0291(3) Uani 1 1 d . . .
H20 H 0.6997 0.2574 0.5314 0.035 Uiso 1 1 calc R . .
C21 C 0.55237(14) 0.20587(6) 0.47138(17) 0.0280(3) Uani 1 1 d . . .
H21 H 0.5271 0.2237 0.3778 0.034 Uiso 1 1 calc R . .
C22 C 0.48698(13) 0.16003(6) 0.51703(16) 0.0227(3) Uani 1 1 d . . .
H22 H 0.4166 0.1467 0.4546 0.027 Uiso 1 1 calc R . .
C23 C 0.23868(12) -0.05696(5) 0.84846(16) 0.0192(3) Uani 1 1 d . . .
C24 C 0.23885(13) -0.10578(6) 0.76606(16) 0.0226(3) Uani 1 1 d . . .
H24 H 0.2891 -0.1089 0.6777 0.027 Uiso 1 1 calc R . .
C25 C 0.16638(13) -0.14955(6) 0.81225(17) 0.0251(3) Uani 1 1 d . . .
H25 H 0.1672 -0.1825 0.7553 0.030 Uiso 1 1 calc R . .
C26 C 0.09253(13) -0.14556(6) 0.94131(17) 0.0251(3) Uani 1 1 d . . .
H26 H 0.0443 -0.1759 0.9740 0.030 Uiso 1 1 calc R . .
C27 C 0.08974(13) -0.09717(6) 1.02186(17) 0.0253(3) Uani 1 1 d . . .
H27 H 0.0384 -0.0941 1.1093 0.030 Uiso 1 1 calc R . .
C28 C 0.16165(12) -0.05298(6) 0.97561(16) 0.0218(3) Uani 1 1 d . . .
H28 H 0.1583 -0.0198 1.0311 0.026 Uiso 1 1 calc R . .
C29 C 0.24356(12) 0.13847(5) 0.71864(16) 0.0206(3) Uani 1 1 d . . .
C30 C 0.12383(13) 0.13908(6) 0.63921(18) 0.0266(3) Uani 1 1 d . . .
H30 H 0.0949 0.1077 0.5845 0.032 Uiso 1 1 calc R . .
C31 C 0.04673(14) 0.18502(7) 0.6392(2) 0.0337(4) Uani 1 1 d . . .
H31 H -0.0339 0.1851 0.5837 0.040 Uiso 1 1 calc R . .
C32 C 0.08721(15) 0.23083(6) 0.7201(2) 0.0358(4) Uani 1 1 d . . .
H32 H 0.0332 0.2618 0.7232 0.043 Uiso 1 1 calc R . .
C33 C 0.20699(15) 0.23121(6) 0.79675(19) 0.0318(4) Uani 1 1 d . . .
H33 H 0.2355 0.2628 0.8510 0.038 Uiso 1 1 calc R . .
C34 C 0.28503(14) 0.18574(6) 0.79435(16) 0.0241(3) Uani 1 1 d . . .
H34 H 0.3678 0.1867 0.8448 0.029 Uiso 1 1 calc R . .
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'
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
C6 C1 C10 124.21(13) . .
C6 C1 C2 123.83(13) . .
C10 C1 C2 111.95(12) . .
C3 C2 C1 117.93(12) . .
C3 C2 C12 136.31(12) . .
C1 C2 C12 105.75(11) . .
C2 C3 C4 118.95(13) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C5 C4 C3 122.81(13) . .
C5 C4 H4 118.6 . .
C3 C4 H4 118.6 . .
C4 C5 C6 119.95(12) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C1 C6 C5 116.49(12) . .
C1 C6 C7 116.30(13) . .
C5 C6 C7 127.21(12) . .
C8 C7 C6 119.81(12) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C7 C8 C9 122.79(13) . .
C7 C8 H8 118.6 . .
C9 C8 H8 118.6 . .
C10 C9 C8 118.82(13) . .
C10 C9 H9 120.6 . .
C8 C9 H9 120.6 . .
C9 C10 C1 118.00(12) . .
C9 C10 C11 135.94(12) . .
C1 C10 C11 106.06(11) . .
C16 C11 C12 121.56(12) . .
C16 C11 C10 130.57(12) . .
C12 C11 C10 107.87(11) . .
C13 C12 C11 120.07(12) . .
C13 C12 C2 131.76(12) . .
C11 C12 C2 108.16(11) . .
C14 C13 C12 117.41(12) . .
C14 C13 C23 119.08(12) . .
C12 C13 C23 123.51(12) . .
C13 C14 C15 123.43(12) . .
C13 C14 H14 118.3 . .
C15 C14 H14 118.3 . .
C14 C15 C16 119.29(12) . .
C14 C15 C29 117.55(11) . .
C16 C15 C29 123.14(12) . .
C11 C16 C15 118.08(12) . .
C11 C16 C17 121.08(11) . .
C15 C16 C17 120.85(11) . .
C22 C17 C18 118.92(12) . .
C22 C17 C16 120.27(12) . .
C18 C17 C16 120.80(12) . .
C19 C18 C17 120.36(13) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C20 C19 C18 120.27(13) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C19 C20 C21 119.68(13) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
C22 C21 C20 120.12(14) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C21 C22 C17 120.65(13) . .
C21 C22 H22 119.7 . .
C17 C22 H22 119.7 . .
C28 C23 C24 118.53(12) . .
C28 C23 C13 120.32(12) . .
C24 C23 C13 121.13(12) . .
C25 C24 C23 120.58(13) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C24 C25 C26 120.38(13) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C27 C26 C25 119.51(13) . .
C27 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
C26 C27 C28 120.40(13) . .
C26 C27 H27 119.8 . .
C28 C27 H27 119.8 . .
C27 C28 C23 120.56(13) . .
C27 C28 H28 119.7 . .
C23 C28 H28 119.7 . .
C34 C29 C30 118.26(13) . .
C34 C29 C15 121.48(12) . .
C30 C29 C15 120.10(12) . .
C31 C30 C29 120.83(14) . .
C31 C30 H30 119.6 . .
C29 C30 H30 119.6 . .
C32 C31 C30 120.10(14) . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C31 C32 C33 119.70(14) . .
C31 C32 H32 120.1 . .
C33 C32 H32 120.1 . .
C34 C33 C32 120.22(15) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C33 C34 C29 120.82(14) . .
C33 C34 H34 119.6 . .
C29 C34 H34 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.4024(18) .
C1 C10 1.4122(19) .
C1 C2 1.4185(19) .
C2 C3 1.3777(19) .
C2 C12 1.4851(18) .
C3 C4 1.4158(19) .
C3 H3 0.9500 .
C4 C5 1.370(2) .
C4 H4 0.9500 .
C5 C6 1.417(2) .
C5 H5 0.9500 .
C6 C7 1.423(2) .
C7 C8 1.371(2) .
C7 H7 0.9500 .
C8 C9 1.4217(19) .
C8 H8 0.9500 .
C9 C10 1.3777(19) .
C9 H9 0.9500 .
C10 C11 1.4859(18) .
C11 C16 1.3959(18) .
C11 C12 1.4244(18) .
C12 C13 1.3979(18) .
C13 C14 1.3950(18) .
C13 C23 1.4892(18) .
C14 C15 1.3957(19) .
C14 H14 0.9500 .
C15 C16 1.4148(18) .
C15 C29 1.4930(18) .
C16 C17 1.4914(18) .
C17 C22 1.3942(19) .
C17 C18 1.3978(19) .
C18 C19 1.389(2) .
C18 H18 0.9500 .
C19 C20 1.388(2) .
C19 H19 0.9500 .
C20 C21 1.391(2) .
C20 H20 0.9500 .
C21 C22 1.3860(19) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C28 1.395(2) .
C23 C24 1.3993(19) .
C24 C25 1.3860(19) .
C24 H24 0.9500 .
C25 C26 1.389(2) .
C25 H25 0.9500 .
C26 C27 1.383(2) .
C26 H26 0.9500 .
C27 C28 1.3909(19) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C34 1.397(2) .
C29 C30 1.3983(19) .
C30 C31 1.388(2) .
C30 H30 0.9500 .
C31 C32 1.385(2) .
C31 H31 0.9500 .
C32 C33 1.388(2) .
C32 H32 0.9500 .
C33 C34 1.385(2) .
C33 H33 0.9500 .
C34 H34 0.9500 .
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
C6 C1 C2 C3 1.7(2) . . . .
C10 C1 C2 C3 -177.40(12) . . . .
C6 C1 C2 C12 -179.58(12) . . . .
C10 C1 C2 C12 1.36(15) . . . .
C1 C2 C3 C4 -2.55(19) . . . .
C12 C2 C3 C4 179.18(14) . . . .
C2 C3 C4 C5 1.8(2) . . . .
C3 C4 C5 C6 0.0(2) . . . .
C10 C1 C6 C5 179.05(13) . . . .
C2 C1 C6 C5 0.1(2) . . . .
C10 C1 C6 C7 -1.3(2) . . . .
C2 C1 C6 C7 179.75(13) . . . .
C4 C5 C6 C1 -0.9(2) . . . .
C4 C5 C6 C7 179.48(14) . . . .
C1 C6 C7 C8 -1.1(2) . . . .
C5 C6 C7 C8 178.47(14) . . . .
C6 C7 C8 C9 1.8(2) . . . .
C7 C8 C9 C10 0.0(2) . . . .
C8 C9 C10 C1 -2.36(19) . . . .
C8 C9 C10 C11 178.59(14) . . . .
C6 C1 C10 C9 3.1(2) . . . .
C2 C1 C10 C9 -177.86(12) . . . .
C6 C1 C10 C11 -177.61(12) . . . .
C2 C1 C10 C11 1.45(15) . . . .
C9 C10 C11 C16 -5.0(3) . . . .
C1 C10 C11 C16 175.86(14) . . . .
C9 C10 C11 C12 175.32(15) . . . .
C1 C10 C11 C12 -3.81(15) . . . .
C16 C11 C12 C13 5.0(2) . . . .
C10 C11 C12 C13 -175.30(12) . . . .
C16 C11 C12 C2 -175.03(12) . . . .
C10 C11 C12 C2 4.68(14) . . . .
C3 C2 C12 C13 -5.4(3) . . . .
C1 C2 C12 C13 176.21(14) . . . .
C3 C2 C12 C11 174.65(15) . . . .
C1 C2 C12 C11 -3.76(15) . . . .
C11 C12 C13 C14 -3.16(19) . . . .
C2 C12 C13 C14 176.86(13) . . . .
C11 C12 C13 C23 176.62(12) . . . .
C2 C12 C13 C23 -3.4(2) . . . .
C12 C13 C14 C15 0.1(2) . . . .
C23 C13 C14 C15 -179.73(13) . . . .
C13 C14 C15 C16 1.4(2) . . . .
C13 C14 C15 C29 -176.91(12) . . . .
C12 C11 C16 C15 -3.5(2) . . . .
C10 C11 C16 C15 176.90(13) . . . .
C12 C11 C16 C17 176.69(12) . . . .
C10 C11 C16 C17 -2.9(2) . . . .
C14 C15 C16 C11 0.34(19) . . . .
C29 C15 C16 C11 178.53(12) . . . .
C14 C15 C16 C17 -179.81(12) . . . .
C29 C15 C16 C17 -1.6(2) . . . .
C11 C16 C17 C22 119.35(15) . . . .
C15 C16 C17 C22 -60.49(18) . . . .
C11 C16 C17 C18 -61.57(18) . . . .
C15 C16 C17 C18 118.59(14) . . . .
C22 C17 C18 C19 -0.4(2) . . . .
C16 C17 C18 C19 -179.47(12) . . . .
C17 C18 C19 C20 0.3(2) . . . .
C18 C19 C20 C21 -0.2(2) . . . .
C19 C20 C21 C22 0.3(2) . . . .
C20 C21 C22 C17 -0.4(2) . . . .
C18 C17 C22 C21 0.4(2) . . . .
C16 C17 C22 C21 179.52(13) . . . .
C14 C13 C23 C28 -51.83(18) . . . .
C12 C13 C23 C28 128.40(14) . . . .
C14 C13 C23 C24 126.57(14) . . . .
C12 C13 C23 C24 -53.21(18) . . . .
C28 C23 C24 C25 -1.53(19) . . . .
C13 C23 C24 C25 -179.95(12) . . . .
C23 C24 C25 C26 0.0(2) . . . .
C24 C25 C26 C27 1.3(2) . . . .
C25 C26 C27 C28 -0.9(2) . . . .
C26 C27 C28 C23 -0.7(2) . . . .
C24 C23 C28 C27 1.90(19) . . . .
C13 C23 C28 C27 -179.66(12) . . . .
C14 C15 C29 C34 126.84(14) . . . .
C16 C15 C29 C34 -51.38(19) . . . .
C14 C15 C29 C30 -48.51(18) . . . .
C16 C15 C29 C30 133.27(14) . . . .
C34 C29 C30 C31 -1.7(2) . . . .
C15 C29 C30 C31 173.75(13) . . . .
C29 C30 C31 C32 -0.8(2) . . . .
C30 C31 C32 C33 2.2(2) . . . .
C31 C32 C33 C34 -1.0(2) . . . .
C32 C33 C34 C29 -1.7(2) . . . .
C30 C29 C34 C33 3.0(2) . . . .
C15 C29 C34 C33 -172.44(13) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 57668692
