#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/59/2005940.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_2005940
loop_
_publ_author_name
'Näther, C.'
'Bock, H.'
_publ_section_title
;
 Tetrakis(p-dimethylaminophenyl)ethylene Hemibenzene Solvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              231
_journal_page_last               234
_journal_paper_doi               10.1107/S0108270196012504
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C34 H40 N4 , 0.5C6 H6'
_chemical_formula_sum            'C37 H43 N4'
_chemical_formula_weight         543.75
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.068(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8538(11)
_cell_length_b                   12.0498(8)
_cell_length_c                   19.0800(12)
_cell_measurement_reflns_used    88
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12.5
_cell_volume                     3184.6(4)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1991a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1991b)'
_computing_molecular_graphics    'SHELXL93 XP'
_computing_publication_material  'SHELXL93 CIFTAB'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'STOE AED-II'
_diffrn_measurement_method       'ω/θ 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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6284
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.132
_refine_ls_extinction_coef       0.0095(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.115
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.115
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_obs          0.0427
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0531P)²+0.8189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1200
_refine_ls_wR_factor_obs         0.1098
_reflns_number_observed          4210
_reflns_number_total             5613
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1216.cif
_cod_data_source_block           bock100
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.8189P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.8189P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005940
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
C1 1 0.21286(11) 0.44791(13) 0.49245(8) 0.0372(4) Uani d . C
C2 1 0.17447(11) 0.49174(13) 0.55147(8) 0.0375(4) Uani d . C
N1 1 0.48106(12) 0.6897(2) 0.32555(9) 0.0685(5) Uani d . N
C10 1 0.28324(11) 0.51049(12) 0.44897(8) 0.0360(3) Uani d . C
C11 1 0.26925(11) 0.52328(15) 0.37710(8) 0.0438(4) Uani d . C
H11 1 0.21398(11) 0.49072(15) 0.35523(8) 0.053 Uiso calc R H
C12 1 0.33305(12) 0.58176(15) 0.33649(8) 0.0462(4) Uani d . C
H12 1 0.31973(12) 0.59051(15) 0.28778(8) 0.055 Uiso calc R H
C13 1 0.41680(11) 0.62827(14) 0.36571(9) 0.0439(4) Uani d . C
C14 1 0.43348(12) 0.61125(14) 0.43731(9) 0.0455(4) Uani d . C
H14 1 0.49114(12) 0.63883(14) 0.45867(9) 0.055 Uiso calc R H
C15 1 0.36764(11) 0.55501(13) 0.47767(8) 0.0409(4) Uani d . C
H15 1 0.38047(11) 0.54655(13) 0.52647(8) 0.049 Uiso calc R H
C16 1 0.4599(2) 0.7110(2) 0.25389(11) 0.0884(8) Uani d . C
H16A 1 0.4615(14) 0.6412(3) 0.2276(2) 0.133 Uiso calc R H
H16B 1 0.5080(8) 0.7623(13) 0.2353(3) 0.133 Uiso calc R H
H16C 1 0.3955(6) 0.7442(15) 0.24922(15) 0.133 Uiso calc R H
C17 1 0.58030(14) 0.6984(2) 0.34856(12) 0.0728(6) Uani d . C
H17A 1 0.6179(3) 0.7346(12) 0.3121(4) 0.109 Uiso calc R H
H17B 1 0.6063(4) 0.6240(2) 0.3576(8) 0.109 Uiso calc R H
H17C 1 0.5842(2) 0.7425(11) 0.3917(5) 0.109 Uiso calc R H
N2 1 0.12902(13) 0.01032(14) 0.39305(10) 0.0719(5) Uani d . N
C20 1 0.18967(11) 0.33456(13) 0.46638(8) 0.0374(4) Uani d . C
C21 1 0.09523(11) 0.29359(15) 0.46190(8) 0.0429(4) Uani d . C
H21 1 0.04355(11) 0.33941(15) 0.47651(8) 0.051 Uiso calc R H
C22 1 0.07509(12) 0.1887(2) 0.43690(9) 0.0478(4) Uani d . C
H22 1 0.00994(12) 0.1642(2) 0.43427(9) 0.057 Uiso calc R H
C23 1 0.14859(13) 0.11733(15) 0.41527(8) 0.0465(4) Uani d . C
C24 1 0.24326(12) 0.15810(14) 0.41901(8) 0.0441(4) Uani d . C
H24 1 0.29506(12) 0.11236(14) 0.40451(8) 0.053 Uiso calc R H
C25 1 0.26232(11) 0.26386(13) 0.44349(8) 0.0403(4) Uani d . C
H25 1 0.32721(11) 0.28937(13) 0.44478(8) 0.048 Uiso calc R H
C26 1 0.0323(2) -0.0331(2) 0.39501(12) 0.0795(7) Uani d . C
H26A 1 0.0328(2) -0.1118(4) 0.3821(9) 0.119 Uiso calc R H
H26B 1 -0.0091(3) 0.0080(10) 0.3618(7) 0.119 Uiso calc R H
H26C 1 0.0073(5) -0.0250(13) 0.4424(3) 0.119 Uiso calc R H
C27 1 0.2028(2) -0.0560(2) 0.36149(11) 0.0702(6) Uani d . C
H27A 1 0.1756(3) -0.1278(5) 0.3473(7) 0.105 Uiso calc R H
H27B 1 0.2557(5) -0.0679(11) 0.3955(3) 0.105 Uiso calc R H
H27C 1 0.2274(8) -0.0175(6) 0.3203(5) 0.105 Uiso calc R H
N3 1 0.23686(13) 0.94534(12) 0.62821(7) 0.0592(4) Uani d . N
C30 1 0.18646(11) 0.61044(13) 0.57094(8) 0.0372(4) Uani d . C
C31 1 0.17482(11) 0.69696(13) 0.52278(8) 0.0391(4) Uani d . C
H31 1 0.15582(11) 0.67997(13) 0.47590(8) 0.047 Uiso calc R H
C32 1 0.19007(12) 0.80637(13) 0.54128(8) 0.0419(4) Uani d . C
H32 1 0.18127(12) 0.86277(13) 0.50696(8) 0.050 Uiso calc R H
C33 1 0.21832(12) 0.83594(13) 0.60972(8) 0.0415(4) Uani d . C
C34 1 0.22643(13) 0.74998(14) 0.65876(8) 0.0463(4) Uani d . C
H34 1 0.24346(13) 0.76663(14) 0.70607(8) 0.056 Uiso calc R H
C35 1 0.20998(13) 0.64146(14) 0.63922(8) 0.0458(4) Uani d . C
H35 1 0.21496(13) 0.58530(14) 0.67405(8) 0.055 Uiso calc R H
C36 1 0.2388(2) 1.03023(14) 0.57506(9) 0.0546(5) Uani d . C
H36A 1 0.2635(9) 1.0994(3) 0.5956(2) 0.082 Uiso calc R H
H36B 1 0.1733(2) 1.0423(8) 0.5563(5) 0.082 Uiso calc R H
H36C 1 0.2809(8) 1.0067(5) 0.5371(3) 0.082 Uiso calc R H
C37 1 0.2713(2) 0.9721(2) 0.69708(10) 0.0716(6) Uani d . C
H37A 1 0.2809(11) 1.0525(2) 0.7008(3) 0.107 Uiso calc R H
H37B 1 0.3327(6) 0.9341(11) 0.7063(3) 0.107 Uiso calc R H
H37C 1 0.2239(5) 0.9482(12) 0.73145(12) 0.107 Uiso calc R H
N4 1 -0.02759(11) 0.22403(13) 0.74959(8) 0.0551(4) Uani d . N
C40 1 0.12152(11) 0.42219(13) 0.60323(8) 0.0381(4) Uani d . C
C41 1 0.03566(13) 0.4574(2) 0.63282(10) 0.0541(5) Uani d . C
H41 1 0.00946(13) 0.5272(2) 0.61932(10) 0.065 Uiso calc R H
C42 1 -0.01247(13) 0.3940(2) 0.68111(10) 0.0575(5) Uani d . C
H42 1 -0.07117(13) 0.4209(2) 0.69964(10) 0.069 Uiso calc R H
C43 1 0.02285(12) 0.29123(14) 0.70345(8) 0.0423(4) Uani d . C
C44 1 0.11051(11) 0.25722(13) 0.67548(8) 0.0379(4) Uani d . C
H44 1 0.13832(11) 0.18891(13) 0.69037(8) 0.046 Uiso calc R H
C45 1 0.15743(11) 0.32090(12) 0.62666(8) 0.0356(3) Uani d . C
H45 1 0.21648(11) 0.29453(12) 0.60840(8) 0.043 Uiso calc R H
C46 1 -0.1166(2) 0.2650(2) 0.77828(12) 0.0757(7) Uani d . C
H46A 1 -0.1030(2) 0.3299(9) 0.8078(7) 0.114 Uiso calc R H
H46B 1 -0.1463(6) 0.2068(5) 0.8065(7) 0.114 Uiso calc R H
H46C 1 -0.1610(5) 0.2862(13) 0.73994(12) 0.114 Uiso calc R H
C47 1 0.0229(2) 0.1408(2) 0.79007(11) 0.0722(6) Uani d . C
H47A 1 -0.0231(2) 0.1003(9) 0.8190(6) 0.108 Uiso calc R H
H47B 1 0.0716(8) 0.1765(2) 0.8204(6) 0.108 Uiso calc R H
H47C 1 0.0547(10) 0.0888(8) 0.75838(11) 0.108 Uiso calc R H
C51 1 0.4627(3) -0.0841(5) 0.4650(6) 0.150(2) Uani d . C
H51 1 0.4361(3) -0.1446(5) 0.4391(6) 0.180 Uiso calc R H
C52 1 0.4935(5) 0.0037(10) 0.4275(3) 0.183(2) Uani d . C
H52 1 0.4881(5) 0.0046(10) 0.3778(3) 0.219 Uiso calc R H
C53 1 0.5342(4) 0.0948(6) 0.4651(7) 0.186(3) Uani d . C
H53 1 0.5578(4) 0.1590(6) 0.4421(7) 0.223 Uiso calc R H
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'
N N 0.0061 0.0033 '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_site_symmetry_1
_geom_angle
_geom_angle_publ_flag
C2 C1 C20 . 123.24(13) y
C2 C1 C10 . 122.14(14) y
C20 C1 C10 . 114.62(13) y
C1 C2 C30 . 122.46(13) y
C1 C2 C40 . 122.15(14) y
C30 C2 C40 . 115.31(13) y
C13 N1 C16 . 120.2(2) y
C13 N1 C17 . 119.1(2) y
C16 N1 C17 . 117.4(2) y
C15 C10 C11 . 116.54(14) y
C15 C10 C1 . 121.90(14) y
C11 C10 C1 . 121.52(14) y
C12 C11 C10 . 122.12(15) y
C11 C12 C13 . 121.2(2) y
C12 C13 C14 . 116.94(14) y
C12 C13 N1 . 121.8(2) y
C14 C13 N1 . 121.2(2) y
C15 C14 C13 . 121.22(15) y
C14 C15 C10 . 121.92(15) y
C23 N2 C27 . 120.6(2) y
C23 N2 C26 . 120.5(2) y
C27 N2 C26 . 118.6(2) y
C25 C20 C21 . 116.40(15) y
C25 C20 C1 . 120.88(13) y
C21 C20 C1 . 122.71(14) y
C22 C21 C20 . 121.9(2) y
C21 C22 C23 . 121.43(15) y
N2 C23 C22 . 121.5(2) y
N2 C23 C24 . 121.4(2) y
C22 C23 C24 . 117.0(2) y
C25 C24 C23 . 120.9(2) y
C24 C25 C20 . 122.34(15) y
C33 N3 C37 . 120.42(15) y
C33 N3 C36 . 120.08(14) y
C37 N3 C36 . 118.5(2) y
C35 C30 C31 . 116.01(15) y
C35 C30 C2 . 121.12(14) y
C31 C30 C2 . 122.86(14) y
C32 C31 C30 . 121.97(15) y
C31 C32 C33 . 121.31(14) y
N3 C33 C34 . 121.42(15) y
N3 C33 C32 . 121.69(14) y
C34 C33 C32 . 116.89(15) y
C35 C34 C33 . 120.7(2) y
C34 C35 C30 . 122.98(15) y
C43 N4 C47 . 120.0(2) y
C43 N4 C46 . 118.8(2) y
C47 N4 C46 . 116.4(2) y
C45 C40 C41 . 116.16(14) y
C45 C40 C2 . 121.82(13) y
C41 C40 C2 . 121.96(14) y
C42 C41 C40 . 122.0(2) y
C41 C42 C43 . 121.7(2) y
N4 C43 C42 . 122.11(15) y
N4 C43 C44 . 121.4(2) y
C42 C43 C44 . 116.49(14) y
C45 C44 C43 . 121.25(15) y
C44 C45 C40 . 122.41(14) y
C53 C51 C52 3_656 126.6(6) n
C51 C52 C53 . 117.7(6) n
C51 C53 C52 3_656 115.7(7) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.361(2) y
C1 C20 . 1.487(2) y
C1 C10 . 1.496(2) y
C2 C30 . 1.486(2) y
C2 C40 . 1.498(2) y
N1 C13 . 1.397(2) y
N1 C16 . 1.416(3) y
N1 C17 . 1.439(3) y
C10 C15 . 1.390(2) y
C10 C11 . 1.390(2) y
C11 C12 . 1.380(2) y
C12 C13 . 1.395(2) y
C13 C14 . 1.396(2) y
C14 C15 . 1.382(2) y
N2 C23 . 1.383(2) y
N2 C27 . 1.438(3) y
N2 C26 . 1.440(3) y
C20 C25 . 1.395(2) y
C20 C21 . 1.400(2) y
C21 C22 . 1.378(2) y
C22 C23 . 1.401(3) y
C23 C24 . 1.401(2) y
C24 C25 . 1.381(2) y
N3 C33 . 1.387(2) y
N3 C37 . 1.426(2) y
N3 C36 . 1.441(2) y
C30 C35 . 1.388(2) y
C30 C31 . 1.397(2) y
C31 C32 . 1.380(2) y
C32 C33 . 1.402(2) y
C33 C34 . 1.399(2) y
C34 C35 . 1.378(2) y
N4 C43 . 1.393(2) y
N4 C47 . 1.440(3) y
N4 C46 . 1.446(2) y
C40 C45 . 1.389(2) y
C40 C41 . 1.392(2) y
C41 C42 . 1.379(2) y
C42 C43 . 1.395(2) y
C43 C44 . 1.397(2) y
C44 C45 . 1.379(2) y
C51 C53 3_656 1.341(7) n
C51 C52 . 1.351(8) n
C52 C53 . 1.421(7) n
C53 C51 3_656 1.341(7) n
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C20 C1 C2 C30 . . -170.49(14) n
C10 C1 C2 C30 . . 10.3(2) n
C20 C1 C2 C40 . . 12.8(2) n
C10 C1 C2 C40 . . -166.48(14) n
C2 C1 C10 C15 . . 54.4(2) n
C20 C1 C10 C15 . . -124.9(2) n
C2 C1 C10 C11 . . -128.1(2) n
C20 C1 C10 C11 . . 52.6(2) n
C15 C10 C11 C12 . . -3.1(2) n
C1 C10 C11 C12 . . 179.3(2) n
C10 C11 C12 C13 . . 2.0(3) n
C11 C12 C13 C14 . . 1.0(3) n
C11 C12 C13 N1 . . -178.6(2) n
C16 N1 C13 C12 . . 3.1(3) n
C17 N1 C13 C12 . . -155.8(2) n
C16 N1 C13 C14 . . -176.5(2) n
C17 N1 C13 C14 . . 24.6(3) n
C12 C13 C14 C15 . . -2.8(3) n
N1 C13 C14 C15 . . 176.9(2) n
C13 C14 C15 C10 . . 1.6(3) n
C11 C10 C15 C14 . . 1.3(2) n
C1 C10 C15 C14 . . 178.90(15) n
C2 C1 C20 C25 . . -135.3(2) n
C10 C1 C20 C25 . . 44.0(2) n
C2 C1 C20 C21 . . 46.1(2) n
C10 C1 C20 C21 . . -134.6(2) n
C25 C20 C21 C22 . . 0.6(2) n
C1 C20 C21 C22 . . 179.31(14) n
C20 C21 C22 C23 . . 0.6(2) n
C27 N2 C23 C22 . . 170.8(2) n
C26 N2 C23 C22 . . -3.3(3) n
C27 N2 C23 C24 . . -11.0(3) n
C26 N2 C23 C24 . . 174.9(2) n
C21 C22 C23 N2 . . 177.1(2) n
C21 C22 C23 C24 . . -1.1(2) n
N2 C23 C24 C25 . . -177.8(2) n
C22 C23 C24 C25 . . 0.4(2) n
C23 C24 C25 C20 . . 0.8(2) n
C21 C20 C25 C24 . . -1.3(2) n
C1 C20 C25 C24 . . 179.96(15) n
C1 C2 C30 C35 . . -135.5(2) n
C40 C2 C30 C35 . . 41.5(2) n
C1 C2 C30 C31 . . 44.7(2) n
C40 C2 C30 C31 . . -138.35(15) n
C35 C30 C31 C32 . . 2.8(2) n
C2 C30 C31 C32 . . -177.34(14) n
C30 C31 C32 C33 . . 0.1(2) n
C37 N3 C33 C34 . . 4.3(3) n
C36 N3 C33 C34 . . 172.9(2) n
C37 N3 C33 C32 . . -176.1(2) n
C36 N3 C33 C32 . . -7.5(3) n
C31 C32 C33 N3 . . 177.9(2) n
C31 C32 C33 C34 . . -2.5(2) n
N3 C33 C34 C35 . . -178.5(2) n
C32 C33 C34 C35 . . 1.9(2) n
C33 C34 C35 C30 . . 1.1(3) n
C31 C30 C35 C34 . . -3.5(2) n
C2 C30 C35 C34 . . 176.7(2) n
C1 C2 C40 C45 . . 46.1(2) n
C30 C2 C40 C45 . . -130.8(2) n
C1 C2 C40 C41 . . -136.6(2) n
C30 C2 C40 C41 . . 46.4(2) n
C45 C40 C41 C42 . . -1.8(3) n
C2 C40 C41 C42 . . -179.2(2) n
C40 C41 C42 C43 . . 0.6(3) n
C47 N4 C43 C42 . . -158.2(2) n
C46 N4 C43 C42 . . -3.6(3) n
C47 N4 C43 C44 . . 23.8(3) n
C46 N4 C43 C44 . . 178.3(2) n
C41 C42 C43 N4 . . -176.8(2) n
C41 C42 C43 C44 . . 1.4(3) n
N4 C43 C44 C45 . . 176.1(2) n
C42 C43 C44 C45 . . -2.0(2) n
C43 C44 C45 C40 . . 0.8(2) n
C41 C40 C45 C44 . . 1.1(2) n
C2 C40 C45 C44 . . 178.51(15) n
C53 C51 C52 C53 3_656 . 0.5(8) n
C51 C52 C53 C51 . 3_656 -0.5(7) n
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139055396
