#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/31/7233115.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_7233115
loop_
_publ_author_name
'Satoshi Igawa'
'Masashi Hashimoto'
'Isao Kawata'
'Masataka Yashima'
'Mikio Hoshinoa'
'Masahisa Osawa'
_publ_section_title
;
 Highly efficient green organic light-emitting diodes containing
 luminescent tetrahedral copper(I) complexes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              542
_journal_page_last               551
_journal_paper_doi               10.1039/C2TC00263A
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C48 H32 B Cu F8 N4 P2 '
_chemical_formula_sum            'C48 H32 B Cu F8 N4 P2'
_chemical_formula_weight         953.07
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                89.778(4)
_cell_angle_beta                 70.725(4)
_cell_angle_gamma                78.648(3)
_cell_formula_units_Z            2
_cell_length_a                   12.4467(8)
_cell_length_b                   13.2352(11)
_cell_length_c                   13.7652(9)
_cell_measurement_reflns_used    8990
_cell_measurement_temperature    90
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      1.6
_cell_volume                     2094.0(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29243
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         12050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0458P)²+0.4324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                10392
_reflns_number_total             12050
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            J-Mat-Chem-C-1-542-2.cif
_cod_data_source_block           shelxl2
_cod_database_code               7233115
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.196162(12) 0.237160(10) 0.775378(10) 0.01107(4) Uani 1 1 d . . .
P1 P 0.05107(3) 0.16335(2) 0.76289(2) 0.01072(6) Uani 1 1 d . . .
P2 P 0.15058(3) 0.35280(2) 0.66734(2) 0.01025(6) Uani 1 1 d . . .
F1 F -0.16670(8) 0.09733(7) 1.13549(6) 0.02538(18) Uani 1 1 d . . .
F2 F -0.19767(10) -0.11467(8) 0.87891(8) 0.0416(3) Uani 1 1 d . . .
F3 F 0.31130(7) -0.15936(6) 0.54154(7) 0.02729(18) Uani 1 1 d . . .
F4 F 0.09346(9) 0.07377(7) 0.38550(6) 0.0327(2) Uani 1 1 d . . .
F5 F 0.17516(8) 0.66824(6) 0.86381(6) 0.02534(18) Uani 1 1 d . . .
F6 F 0.13772(9) 0.72186(6) 0.53794(7) 0.0298(2) Uani 1 1 d . . .
F7 F 0.50465(7) 0.22610(7) 0.34783(6) 0.02838(19) Uani 1 1 d . . .
F8 F 0.14418(8) 0.29522(7) 0.29614(6) 0.02795(19) Uani 1 1 d . . .
N1 N 0.18349(8) 0.30284(7) 0.91007(7) 0.01213(18) Uani 1 1 d . . .
N2 N 0.27812(8) 0.30070(7) 0.93948(7) 0.01143(18) Uani 1 1 d . . .
N3 N 0.35489(9) 0.14723(7) 0.74641(8) 0.01289(18) Uani 1 1 d . . .
N4 N 0.42265(8) 0.15861(7) 0.80455(7) 0.01159(18) Uani 1 1 d . . .
C1 C -0.04446(10) 0.09430(9) 0.85766(9) 0.0128(2) Uani 1 1 d . . .
C2 C -0.07201(11) 0.12362(9) 0.96186(9) 0.0142(2) Uani 1 1 d . . .
H2 H -0.0438 0.1787 0.9823 0.017 Uiso 1 1 calc R . .
C3 C -0.14132(11) 0.07022(10) 1.03405(9) 0.0170(2) Uani 1 1 d . . .
C4 C -0.18494(11) -0.01048(10) 1.00999(10) 0.0206(3) Uani 1 1 d . . .
H4 H -0.2321 -0.0460 1.0617 0.025 Uiso 1 1 calc R . .
C5 C -0.15612(12) -0.03674(11) 0.90639(11) 0.0232(3) Uani 1 1 d . . .
C6 C -0.08707(12) 0.01324(10) 0.82943(10) 0.0194(2) Uani 1 1 d . . .
H6 H -0.0691 -0.0072 0.7588 0.023 Uiso 1 1 calc R . .
C7 C 0.10115(10) 0.07802(9) 0.64513(9) 0.0129(2) Uani 1 1 d . . .
C8 C 0.18295(11) -0.01320(9) 0.63936(9) 0.0147(2) Uani 1 1 d . . .
H8 H 0.2049 -0.0336 0.6975 0.018 Uiso 1 1 calc R . .
C9 C 0.23090(11) -0.07266(10) 0.54736(10) 0.0187(2) Uani 1 1 d . . .
C10 C 0.20253(12) -0.04678(11) 0.46022(10) 0.0223(3) Uani 1 1 d . . .
H10 H 0.2365 -0.0890 0.3977 0.027 Uiso 1 1 calc R . .
C11 C 0.12258(13) 0.04331(11) 0.46908(9) 0.0215(3) Uani 1 1 d . . .
C12 C 0.06961(11) 0.10660(10) 0.55912(9) 0.0168(2) Uani 1 1 d . . .
H12 H 0.0135 0.1677 0.5621 0.020 Uiso 1 1 calc R . .
C13 C -0.04929(10) 0.27134(9) 0.73513(9) 0.0128(2) Uani 1 1 d . . .
C14 C -0.16633(11) 0.27031(10) 0.75280(10) 0.0182(2) Uani 1 1 d . . .
H14 H -0.1966 0.2119 0.7805 0.022 Uiso 1 1 calc R . .
C15 C -0.23874(11) 0.35436(11) 0.73011(10) 0.0206(3) Uani 1 1 d . . .
H15 H -0.3176 0.3523 0.7405 0.025 Uiso 1 1 calc R . .
C16 C -0.19610(11) 0.44104(10) 0.69242(10) 0.0196(2) Uani 1 1 d . . .
H16 H -0.2463 0.4990 0.6787 0.023 Uiso 1 1 calc R . .
C17 C -0.07990(11) 0.44337(9) 0.67458(9) 0.0164(2) Uani 1 1 d . . .
H17 H -0.0512 0.5031 0.6489 0.020 Uiso 1 1 calc R . .
C18 C -0.00495(10) 0.35830(9) 0.69417(8) 0.0118(2) Uani 1 1 d . . .
C19 C 0.15903(10) 0.48860(8) 0.67444(9) 0.0125(2) Uani 1 1 d . . .
C20 C 0.16680(10) 0.52704(9) 0.76568(9) 0.0143(2) Uani 1 1 d . . .
H20 H 0.1723 0.4830 0.8192 0.017 Uiso 1 1 calc R . .
C21 C 0.16620(11) 0.63119(9) 0.77592(10) 0.0172(2) Uani 1 1 d . . .
C22 C 0.15602(12) 0.69935(9) 0.70187(10) 0.0206(3) Uani 1 1 d . . .
H22 H 0.1536 0.7709 0.7117 0.025 Uiso 1 1 calc R . .
C23 C 0.14955(12) 0.65767(9) 0.61255(10) 0.0190(2) Uani 1 1 d . . .
C24 C 0.15268(11) 0.55421(9) 0.59585(10) 0.0165(2) Uani 1 1 d . . .
H24 H 0.1506 0.5282 0.5324 0.020 Uiso 1 1 calc R . .
C25 C 0.21460(10) 0.31743(8) 0.52865(9) 0.0121(2) Uani 1 1 d . . .
C26 C 0.33538(11) 0.28401(9) 0.49009(9) 0.0151(2) Uani 1 1 d . . .
H26 H 0.3804 0.2798 0.5344 0.018 Uiso 1 1 calc R . .
C27 C 0.38768(11) 0.25714(9) 0.38558(10) 0.0184(2) Uani 1 1 d . . .
C28 C 0.32671(12) 0.25940(10) 0.31786(10) 0.0206(3) Uani 1 1 d . . .
H28 H 0.3647 0.2398 0.2465 0.025 Uiso 1 1 calc R . .
C29 C 0.20747(12) 0.29173(9) 0.35951(9) 0.0179(2) Uani 1 1 d . . .
C30 C 0.14939(11) 0.32143(9) 0.46290(9) 0.0153(2) Uani 1 1 d . . .
H30 H 0.0672 0.3440 0.4885 0.018 Uiso 1 1 calc R . .
C31 C 0.24334(11) 0.35054(10) 1.03373(9) 0.0188(2) Uani 1 1 d . . .
H31 H 0.2929 0.3601 1.0711 0.023 Uiso 1 1 calc R . .
C32 C 0.12438(11) 0.38530(11) 1.06683(10) 0.0216(3) Uani 1 1 d . . .
H32 H 0.0762 0.4227 1.1300 0.026 Uiso 1 1 calc R . .
C33 C 0.09054(11) 0.35332(9) 0.98708(9) 0.0162(2) Uani 1 1 d . . .
H33 H 0.0127 0.3655 0.9872 0.019 Uiso 1 1 calc R . .
C34 C 0.52116(11) 0.08474(9) 0.77232(10) 0.0160(2) Uani 1 1 d . . .
H34 H 0.5829 0.0767 0.7997 0.019 Uiso 1 1 calc R . .
C35 C 0.51768(11) 0.02286(9) 0.69333(10) 0.0195(2) Uani 1 1 d . . .
H35 H 0.5745 -0.0353 0.6564 0.023 Uiso 1 1 calc R . .
C36 C 0.41220(11) 0.06498(9) 0.68007(10) 0.0169(2) Uani 1 1 d . . .
H36 H 0.3845 0.0390 0.6307 0.020 Uiso 1 1 calc R . .
C37 C 0.48606(10) 0.24573(9) 0.94009(9) 0.0135(2) Uani 1 1 d . . .
C38 C 0.48102(11) 0.16196(10) 1.00368(10) 0.0182(2) Uani 1 1 d . . .
H38 H 0.4365 0.1131 0.9979 0.022 Uiso 1 1 calc R . .
C39 C 0.53944(12) 0.14876(11) 1.07470(10) 0.0217(3) Uani 1 1 d . . .
H39 H 0.5350 0.0911 1.1161 0.026 Uiso 1 1 calc R . .
C40 C 0.60407(12) 0.21934(11) 1.08531(10) 0.0229(3) Uani 1 1 d . . .
H40 H 0.6433 0.2108 1.1344 0.027 Uiso 1 1 calc R . .
C41 C 0.61122(12) 0.30254(11) 1.02389(10) 0.0221(3) Uani 1 1 d . . .
H41 H 0.6561 0.3509 1.0301 0.027 Uiso 1 1 calc R . .
C42 C 0.55226(11) 0.31530(10) 0.95269(10) 0.0173(2) Uani 1 1 d . . .
H42 H 0.5574 0.3731 0.9116 0.021 Uiso 1 1 calc R . .
C43 C 0.44299(10) 0.34802(8) 0.78010(9) 0.0116(2) Uani 1 1 d . . .
C44 C 0.41973(11) 0.45379(9) 0.80809(10) 0.0166(2) Uani 1 1 d . . .
H44 H 0.3777 0.4773 0.8780 0.020 Uiso 1 1 calc R . .
C45 C 0.45615(12) 0.52574(9) 0.73695(10) 0.0203(3) Uani 1 1 d . . .
H45 H 0.4393 0.5968 0.7589 0.024 Uiso 1 1 calc R . .
C46 C 0.51708(12) 0.49373(10) 0.63393(10) 0.0200(2) Uani 1 1 d . . .
H46 H 0.5422 0.5425 0.5851 0.024 Uiso 1 1 calc R . .
C47 C 0.54074(11) 0.38943(10) 0.60338(9) 0.0174(2) Uani 1 1 d . . .
H47 H 0.5818 0.3666 0.5331 0.021 Uiso 1 1 calc R . .
C48 C 0.50455(10) 0.31831(9) 0.67531(9) 0.0138(2) Uani 1 1 d . . .
H48 H 0.5220 0.2473 0.6529 0.017 Uiso 1 1 calc R . .
B1 B 0.40801(11) 0.26417(9) 0.86528(10) 0.0113(2) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
N1 Cu1 N3 97.03(4) . .
N1 Cu1 P2 112.85(3) . .
N3 Cu1 P2 123.72(3) . .
N1 Cu1 P1 120.03(3) . .
N3 Cu1 P1 118.37(3) . .
P2 Cu1 P1 86.932(13) . .
C1 P1 C13 103.96(5) . .
C1 P1 C7 103.22(5) . .
C13 P1 C7 102.69(5) . .
C1 P1 Cu1 129.78(4) . .
C13 P1 Cu1 103.31(4) . .
C7 P1 Cu1 110.78(4) . .
C19 P2 C25 102.54(5) . .
C19 P2 C18 103.24(5) . .
C25 P2 C18 103.36(5) . .
C19 P2 Cu1 123.96(4) . .
C25 P2 Cu1 117.75(4) . .
C18 P2 Cu1 103.33(4) . .
C33 N1 N2 106.95(9) . .
C33 N1 Cu1 130.95(8) . .
N2 N1 Cu1 122.09(7) . .
C31 N2 N1 109.00(9) . .
C31 N2 B1 126.12(10) . .
N1 N2 B1 123.96(9) . .
C36 N3 N4 106.54(10) . .
C36 N3 Cu1 131.76(9) . .
N4 N3 Cu1 121.50(7) . .
C34 N4 N3 109.02(9) . .
C34 N4 B1 125.14(10) . .
N3 N4 B1 121.92(9) . .
C6 C1 C2 119.96(11) . .
C6 C1 P1 122.49(9) . .
C2 C1 P1 117.52(9) . .
C3 C2 C1 118.03(11) . .
F1 C3 C4 117.65(11) . .
F1 C3 C2 118.23(12) . .
C4 C3 C2 124.11(11) . .
C3 C4 C5 116.05(12) . .
F2 C5 C4 118.26(12) . .
F2 C5 C6 118.54(12) . .
C4 C5 C6 123.20(12) . .
C5 C6 C1 118.65(11) . .
C12 C7 C8 119.95(11) . .
C12 C7 P1 121.88(9) . .
C8 C7 P1 117.82(9) . .
C9 C8 C7 118.54(11) . .
F3 C9 C8 118.35(12) . .
F3 C9 C10 118.33(11) . .
C8 C9 C10 123.31(12) . .
C11 C10 C9 116.24(11) . .
F4 C11 C10 118.84(11) . .
F4 C11 C12 117.31(13) . .
C10 C11 C12 123.85(12) . .
C11 C12 C7 118.09(12) . .
C14 C13 C18 119.54(11) . .
C14 C13 P1 122.74(9) . .
C18 C13 P1 117.72(9) . .
C15 C14 C13 120.39(12) . .
C16 C15 C14 120.16(12) . .
C15 C16 C17 120.14(12) . .
C16 C17 C18 120.46(12) . .
C17 C18 C13 119.26(11) . .
C17 C18 P2 123.21(9) . .
C13 C18 P2 117.53(9) . .
C20 C19 C24 120.18(10) . .
C20 C19 P2 116.75(9) . .
C24 C19 P2 123.00(9) . .
C21 C20 C19 118.13(11) . .
F5 C21 C22 118.24(11) . .
F5 C21 C20 118.15(11) . .
C22 C21 C20 123.61(11) . .
C21 C22 C23 116.20(11) . .
F6 C23 C24 118.16(12) . .
F6 C23 C22 118.45(11) . .
C24 C23 C22 123.38(12) . .
C23 C24 C19 118.44(11) . .
C30 C25 C26 120.25(11) . .
C30 C25 P2 123.58(9) . .
C26 C25 P2 116.16(9) . .
C27 C26 C25 118.19(12) . .
F7 C27 C28 118.15(11) . .
F7 C27 C26 118.32(12) . .
C28 C27 C26 123.53(12) . .
C27 C28 C29 116.30(11) . .
F8 C29 C28 118.39(11) . .
F8 C29 C30 118.25(12) . .
C28 C29 C30 123.36(12) . .
C29 C30 C25 118.35(11) . .
N2 C31 C32 109.05(11) . .
C31 C32 C33 104.62(10) . .
N1 C33 C32 110.38(11) . .
N4 C34 C35 109.15(11) . .
C34 C35 C36 104.40(11) . .
N3 C36 C35 110.88(11) . .
C42 C37 C38 116.41(11) . .
C42 C37 B1 122.90(11) . .
C38 C37 B1 120.42(11) . .
C39 C38 C37 121.82(13) . .
C40 C39 C38 120.23(13) . .
C39 C40 C41 119.54(12) . .
C40 C41 C42 119.90(13) . .
C37 C42 C41 122.09(12) . .
C44 C43 C48 116.12(10) . .
C44 C43 B1 121.68(10) . .
C48 C43 B1 122.09(10) . .
C45 C44 C43 122.28(11) . .
C46 C45 C44 120.12(11) . .
C47 C46 C45 119.07(11) . .
C46 C47 C48 120.22(11) . .
C47 C48 C43 122.18(11) . .
N4 B1 N2 110.21(9) . .
N4 B1 C37 108.92(9) . .
N2 B1 C37 105.57(9) . .
N4 B1 C43 107.21(9) . .
N2 B1 C43 110.57(9) . .
C37 B1 C43 114.36(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.9959(10) .
Cu1 N3 2.0091(10) .
Cu1 P2 2.2524(4) .
Cu1 P1 2.2685(3) .
P1 C1 1.8290(12) .
P1 C13 1.8323(12) .
P1 C7 1.8335(11) .
P2 C19 1.8258(11) .
P2 C25 1.8315(11) .
P2 C18 1.8335(12) .
F1 C3 1.3588(14) .
F2 C5 1.3477(15) .
F3 C9 1.3491(15) .
F4 C11 1.3534(16) .
F5 C21 1.3535(14) .
F6 C23 1.3571(15) .
F7 C27 1.3510(15) .
F8 C29 1.3501(15) .
N1 C33 1.3417(15) .
N1 N2 1.3615(14) .
N2 C31 1.3524(14) .
N2 B1 1.5801(16) .
N3 C36 1.3415(14) .
N3 N4 1.3679(14) .
N4 C34 1.3522(15) .
N4 B1 1.5786(15) .
C1 C6 1.3951(16) .
C1 C2 1.3974(16) .
C2 C3 1.3784(17) .
C3 C4 1.3766(19) .
C4 C5 1.3786(19) .
C5 C6 1.3842(18) .
C7 C12 1.3942(17) .
C7 C8 1.4014(17) .
C8 C9 1.3796(16) .
C9 C10 1.382(2) .
C10 C11 1.372(2) .
C11 C12 1.3869(17) .
C13 C14 1.3983(17) .
C13 C18 1.4096(16) .
C14 C15 1.3912(18) .
C15 C16 1.3858(19) .
C16 C17 1.3914(18) .
C17 C18 1.4004(16) .
C19 C20 1.3965(16) .
C19 C24 1.3974(17) .
C20 C21 1.3845(16) .
C21 C22 1.3790(19) .
C22 C23 1.3823(18) .
C23 C24 1.3802(17) .
C25 C30 1.3959(17) .
C25 C26 1.3967(16) .
C26 C27 1.3835(17) .
C27 C28 1.380(2) .
C28 C29 1.3801(19) .
C29 C30 1.3841(17) .
C31 C32 1.3782(18) .
C32 C33 1.3930(17) .
C34 C35 1.3809(18) .
C35 C36 1.3918(19) .
C37 C42 1.3968(17) .
C37 C38 1.4082(17) .
C37 B1 1.6214(17) .
C38 C39 1.3902(18) .
C39 C40 1.384(2) .
C40 C41 1.385(2) .
C41 C42 1.3972(18) .
C43 C44 1.4010(16) .
C43 C48 1.4065(16) .
C43 B1 1.6246(17) .
C44 C45 1.3932(17) .
C45 C46 1.3906(19) .
C46 C47 1.3898(18) .
C47 C48 1.3909(16) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168354665
