#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/50/2225070.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_2225070
loop_
_publ_author_name
'Sabbaghi, Fahimeh'
'Pourayoubi, Mehrdad'
'Toghraee, Maryam'
'Divjakovic, Vladimir'
_publ_section_title
;
 N,N'-Dicyclohexyl-N''-(4-nitrobenzoyl)phosphoric
 triamide
;
_journal_coeditor_code           NG2716
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o344
_journal_paper_doi               10.1107/S1600536810000851
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C19 H29 N4 O4 P'
_chemical_formula_moiety         'C19 H29 N4 O4 P'
_chemical_formula_sum            'C19 H29 N4 O4 P'
_chemical_formula_weight         408.43
_chemical_name_systematic
;N,N'-Dicyclohexyl-N''-(4-nitrobenzoyl)phosphoric
 triamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.764(7)
_cell_angle_beta                 110.881(7)
_cell_angle_gamma                108.158(7)
_cell_formula_units_Z            2
_cell_length_a                   10.4091(7)
_cell_length_b                   10.8527(9)
_cell_length_c                   11.1116(10)
_cell_measurement_reflns_used    4113
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.1612
_cell_measurement_theta_min      3.2885
_cell_volume                     1057.24(18)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'Mercury (Macrae et al.,  2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.3280
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
with a Sapphire3 (Gemini Mo) detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6746
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorles
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.285
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.370
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0402
_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)+(0.0680P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                2915
_reflns_number_total             3713
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2716.cif
_cod_data_source_block           I
_cod_original_cell_volume        1057.25(18)
_cod_database_code               2225070
_cod_database_fobs_code          2225070
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P 0.69819(5) 0.43097(5) 0.04401(5) 0.03153(17) Uani d . 1 . .
O O1 0.59696(13) 0.43337(14) 0.10845(13) 0.0427(3) Uani d . 1 . .
O O2 0.86256(14) 0.52969(15) -0.11240(13) 0.0494(4) Uani d . 1 . .
O O3 0.6421(2) 0.7685(2) -0.64611(17) 0.0824(6) Uani d . 1 . .
O O4 0.4469(2) 0.7627(2) -0.62270(19) 0.0973(7) Uani d . 1 . .
N N1 0.67651(16) 0.28654(15) -0.04742(16) 0.0416(4) Uani d . 1 . .
H H1 0.6103 0.2583 -0.1305 0.050 Uiso calc R 1 . .
N N2 0.87293(15) 0.49971(15) 0.15558(14) 0.0337(4) Uani d . 1 . .
H H2 0.9336 0.4661 0.1431 0.040 Uiso calc R 1 . .
N N3 0.66090(15) 0.51363(15) -0.07230(14) 0.0329(4) Uani d . 1 . .
H H3 0.5844 0.5345 -0.0898 0.039 Uiso calc R 1 . .
N N4 0.5646(2) 0.74999(18) -0.58613(18) 0.0558(5) Uani d . 1 . .
C C11 0.7533(2) 0.19656(18) -0.00942(18) 0.0385(4) Uani d . 1 . .
H H11 0.8616 0.2500 0.0263 0.046 Uiso calc R 1 . .
C C12 0.7254(3) 0.1419(2) 0.0981(2) 0.0670(7) Uani d . 1 . .
H H12A 0.6181 0.0940 0.0675 0.080 Uiso calc R 1 . .
H H12B 0.7635 0.2172 0.1799 0.080 Uiso calc R 1 . .
C C13 0.8027(4) 0.0438(3) 0.1304(3) 0.0905(10) Uani d . 1 . .
H H13A 0.9108 0.0945 0.1720 0.109 Uiso calc R 1 . .
H H13B 0.7765 0.0044 0.1949 0.109 Uiso calc R 1 . .
C C14 0.7562(3) -0.0698(2) 0.0036(3) 0.0779(8) Uani d . 1 . .
H H14A 0.8118 -0.1262 0.0263 0.093 Uiso calc R 1 . .
H H14B 0.6500 -0.1271 -0.0324 0.093 Uiso calc R 1 . .
C C15 0.7858(3) -0.0128(3) -0.1009(3) 0.0711(7) Uani d . 1 . .
H H15A 0.7513 -0.0870 -0.1825 0.085 Uiso calc R 1 . .
H H15B 0.8931 0.0377 -0.0678 0.085 Uiso calc R 1 . .
C C16 0.7059(3) 0.0814(2) -0.1346(2) 0.0537(6) Uani d . 1 . .
H H16A 0.7290 0.1189 -0.2012 0.064 Uiso calc R 1 . .
H H16B 0.5981 0.0292 -0.1739 0.064 Uiso calc R 1 . .
C C21 0.9318(2) 0.61724(18) 0.27734(18) 0.0372(4) Uani d . 1 . .
H H21 0.8543 0.6058 0.3101 0.045 Uiso calc R 1 . .
C C22 0.9661(3) 0.7503(2) 0.2469(2) 0.0772(8) Uani d . 1 . .
H H22A 0.8738 0.7497 0.1823 0.093 Uiso calc R 1 . .
H H22B 1.0344 0.7586 0.2051 0.093 Uiso calc R 1 . .
C C23 1.0354(4) 0.8726(3) 0.3722(3) 0.0995(10) Uani d . 1 . .
H H23A 1.0617 0.9557 0.3479 0.119 Uiso calc R 1 . .
H H23B 0.9625 0.8708 0.4078 0.119 Uiso calc R 1 . .
C C24 1.1732(3) 0.8739(3) 0.4796(3) 0.0952(11) Uani d . 1 . .
H H24A 1.2118 0.9505 0.5605 0.114 Uiso calc R 1 . .
H H24B 1.2503 0.8853 0.4477 0.114 Uiso calc R 1 . .
C C25 1.1371(3) 0.7418(3) 0.5140(2) 0.0760(8) Uani d . 1 . .
H H25A 1.0672 0.7350 0.5540 0.091 Uiso calc R 1 . .
H H25B 1.2284 0.7426 0.5803 0.091 Uiso calc R 1 . .
C C26 1.0679(2) 0.6172(2) 0.3871(2) 0.0556(6) Uani d . 1 . .
H H26A 1.1422 0.6182 0.3533 0.067 Uiso calc R 1 . .
H H26B 1.0395 0.5342 0.4110 0.067 Uiso calc R 1 . .
C C30 0.74698(18) 0.54829(18) -0.13909(17) 0.0333(4) Uani d . 1 . .
C C31 0.69513(18) 0.60806(17) -0.25097(17) 0.0314(4) Uani d . 1 . .
C C32 0.79254(19) 0.65206(19) -0.30874(19) 0.0399(5) Uani d . 1 . .
H H32 0.8865 0.6487 -0.2739 0.048 Uiso calc R 1 . .
C C33 0.7513(2) 0.7005(2) -0.41680(19) 0.0434(5) Uani d . 1 . .
H H33 0.8163 0.7296 -0.4556 0.052 Uiso calc R 1 . .
C C34 0.6122(2) 0.70486(19) -0.46623(17) 0.0396(5) Uani d . 1 . .
C C35 0.5142(2) 0.6639(2) -0.41019(19) 0.0426(5) Uani d . 1 . .
H H35 0.4210 0.6688 -0.4449 0.051 Uiso calc R 1 . .
C C36 0.55611(19) 0.61538(19) -0.30166(18) 0.0387(4) Uani d . 1 . .
H H36 0.4911 0.5876 -0.2625 0.046 Uiso calc R 1 . .
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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 P N1 . . 119.46(8) ?
O1 P N2 . . 111.42(7) ?
N1 P N2 . . 105.05(8) ?
O1 P N3 . . 105.89(7) ?
N1 P N3 . . 101.89(8) ?
N2 P N3 . . 112.93(7) ?
C11 N1 P . . 129.49(13) ?
C11 N1 H1 . . 115.3 ?
P N1 H1 . . 115.3 ?
C21 N2 P . . 122.67(11) ?
C21 N2 H2 . . 118.7 ?
P N2 H2 . . 118.7 ?
C30 N3 P . . 122.74(11) ?
C30 N3 H3 . . 118.6 ?
P N3 H3 . . 118.6 ?
O4 N4 O3 . . 122.9(2) ?
O4 N4 C34 . . 118.1(2) ?
O3 N4 C34 . . 118.90(19) ?
N1 C11 C12 . . 112.89(17) ?
N1 C11 C16 . . 109.24(15) ?
C12 C11 C16 . . 110.75(16) ?
N1 C11 H11 . . 107.9 ?
C12 C11 H11 . . 107.9 ?
C16 C11 H11 . . 107.9 ?
C11 C12 C13 . . 111.0(2) ?
C11 C12 H12A . . 109.4 ?
C13 C12 H12A . . 109.4 ?
C11 C12 H12B . . 109.4 ?
C13 C12 H12B . . 109.4 ?
H12A C12 H12B . . 108.0 ?
C14 C13 C12 . . 111.5(2) ?
C14 C13 H13A . . 109.3 ?
C12 C13 H13A . . 109.3 ?
C14 C13 H13B . . 109.3 ?
C12 C13 H13B . . 109.3 ?
H13A C13 H13B . . 108.0 ?
C15 C14 C13 . . 110.7(2) ?
C15 C14 H14A . . 109.5 ?
C13 C14 H14A . . 109.5 ?
C15 C14 H14B . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 108.1 ?
C14 C15 C16 . . 111.0(2) ?
C14 C15 H15A . . 109.4 ?
C16 C15 H15A . . 109.4 ?
C14 C15 H15B . . 109.4 ?
C16 C15 H15B . . 109.4 ?
H15A C15 H15B . . 108.0 ?
C11 C16 C15 . . 111.21(18) ?
C11 C16 H16A . . 109.4 ?
C15 C16 H16A . . 109.4 ?
C11 C16 H16B . . 109.4 ?
C15 C16 H16B . . 109.4 ?
H16A C16 H16B . . 108.0 ?
N2 C21 C22 . . 112.00(16) ?
N2 C21 C26 . . 109.51(15) ?
C22 C21 C26 . . 111.50(17) ?
N2 C21 H21 . . 107.9 ?
C22 C21 H21 . . 107.9 ?
C26 C21 H21 . . 107.9 ?
C21 C22 C23 . . 112.7(2) ?
C21 C22 H22A . . 109.0 ?
C23 C22 H22A . . 109.0 ?
C21 C22 H22B . . 109.0 ?
C23 C22 H22B . . 109.0 ?
H22A C22 H22B . . 107.8 ?
C24 C23 C22 . . 111.5(3) ?
C24 C23 H23A . . 109.3 ?
C22 C23 H23A . . 109.3 ?
C24 C23 H23B . . 109.3 ?
C22 C23 H23B . . 109.3 ?
H23A C23 H23B . . 108.0 ?
C23 C24 C25 . . 110.5(2) ?
C23 C24 H24A . . 109.6 ?
C25 C24 H24A . . 109.6 ?
C23 C24 H24B . . 109.6 ?
C25 C24 H24B . . 109.6 ?
H24A C24 H24B . . 108.1 ?
C24 C25 C26 . . 111.3(2) ?
C24 C25 H25A . . 109.4 ?
C26 C25 H25A . . 109.4 ?
C24 C25 H25B . . 109.4 ?
C26 C25 H25B . . 109.4 ?
H25A C25 H25B . . 108.0 ?
C21 C26 C25 . . 111.20(18) ?
C21 C26 H26A . . 109.4 ?
C25 C26 H26A . . 109.4 ?
C21 C26 H26B . . 109.4 ?
C25 C26 H26B . . 109.4 ?
H26A C26 H26B . . 108.0 ?
O2 C30 N3 . . 121.79(16) ?
O2 C30 C31 . . 119.65(16) ?
N3 C30 C31 . . 118.55(14) ?
C36 C31 C32 . . 119.53(17) ?
C36 C31 C30 . . 123.97(16) ?
C32 C31 C30 . . 116.44(15) ?
C33 C32 C31 . . 120.64(17) ?
C33 C32 H32 . . 119.7 ?
C31 C32 H32 . . 119.7 ?
C34 C33 C32 . . 118.64(18) ?
C34 C33 H33 . . 120.7 ?
C32 C33 H33 . . 120.7 ?
C33 C34 C35 . . 122.12(17) ?
C33 C34 N4 . . 118.82(18) ?
C35 C34 N4 . . 119.03(17) ?
C34 C35 C36 . . 119.04(17) ?
C34 C35 H35 . . 120.5 ?
C36 C35 H35 . . 120.5 ?
C35 C36 C31 . . 120.01(17) ?
C35 C36 H36 . . 120.0 ?
C31 C36 H36 . . 120.0 ?
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
P O1 . 1.4739(13) ?
P N1 . 1.6174(16) ?
P N2 . 1.6233(14) ?
P N3 . 1.6966(14) ?
O2 C30 . 1.222(2) ?
O3 N4 . 1.210(2) ?
O4 N4 . 1.206(2) ?
N1 C11 . 1.468(2) ?
N1 H1 . 0.8600 ?
N2 C21 . 1.473(2) ?
N2 H2 . 0.8600 ?
N3 C30 . 1.362(2) ?
N3 H3 . 0.8600 ?
N4 C34 . 1.471(2) ?
C11 C12 . 1.498(3) ?
C11 C16 . 1.509(3) ?
C11 H11 . 0.9800 ?
C12 C13 . 1.538(3) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.514(4) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.485(4) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.521(3) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C21 C22 . 1.502(3) ?
C21 C26 . 1.505(3) ?
C21 H21 . 0.9800 ?
C22 C23 . 1.510(3) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C24 . 1.498(4) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 C25 . 1.514(4) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 C26 . 1.536(3) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C30 C31 . 1.507(2) ?
C31 C36 . 1.387(2) ?
C31 C32 . 1.391(2) ?
C32 C33 . 1.374(3) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.373(3) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.375(3) ?
C35 C36 . 1.380(3) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 O4 2_664 0.86 2.54 3.305(2) 148.1
N2 H2 O2 2_765 0.86 2.25 3.0578(18) 155.5
N3 H3 O1 2_665 0.86 1.97 2.8229(18) 170.4
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 P N1 C11 . . . . -95.68(17) ?
N2 P N1 C11 . . . . 30.22(19) ?
N3 P N1 C11 . . . . 148.19(16) ?
O1 P N2 C21 . . . . -35.25(16) ?
N1 P N2 C21 . . . . -166.00(13) ?
N3 P N2 C21 . . . . 83.79(15) ?
O1 P N3 C30 . . . . 170.69(13) ?
N1 P N3 C30 . . . . -63.67(15) ?
N2 P N3 C30 . . . . 48.50(15) ?
P N1 C11 C12 . . . . 62.5(2) ?
P N1 C11 C16 . . . . -173.78(14) ?
N1 C11 C12 C13 . . . . 177.69(19) ?
C16 C11 C12 C13 . . . . 54.8(3) ?
C11 C12 C13 C14 . . . . -54.6(3) ?
C12 C13 C14 C15 . . . . 55.3(3) ?
C13 C14 C15 C16 . . . . -56.7(3) ?
N1 C11 C16 C15 . . . . 178.52(19) ?
C12 C11 C16 C15 . . . . -56.5(3) ?
C14 C15 C16 C11 . . . . 57.7(3) ?
P N2 C21 C22 . . . . -81.3(2) ?
P N2 C21 C26 . . . . 154.44(15) ?
N2 C21 C22 C23 . . . . -176.5(2) ?
C26 C21 C22 C23 . . . . -53.4(3) ?
C21 C22 C23 C24 . . . . 55.0(4) ?
C22 C23 C24 C25 . . . . -55.9(3) ?
C23 C24 C25 C26 . . . . 56.3(3) ?
N2 C21 C26 C25 . . . . 177.50(18) ?
C22 C21 C26 C25 . . . . 53.0(3) ?
C24 C25 C26 C21 . . . . -55.1(3) ?
P N3 C30 O2 . . . . -4.9(2) ?
P N3 C30 C31 . . . . 173.61(12) ?
O2 C30 C31 C36 . . . . 170.60(17) ?
N3 C30 C31 C36 . . . . -8.0(3) ?
O2 C30 C31 C32 . . . . -6.5(2) ?
N3 C30 C31 C32 . . . . 174.97(15) ?
C36 C31 C32 C33 . . . . -1.1(3) ?
C30 C31 C32 C33 . . . . 176.11(16) ?
C31 C32 C33 C34 . . . . 0.2(3) ?
C32 C33 C34 C35 . . . . 0.7(3) ?
C32 C33 C34 N4 . . . . -176.94(17) ?
O4 N4 C34 C33 . . . . -174.8(2) ?
O3 N4 C34 C33 . . . . 7.5(3) ?
O4 N4 C34 C35 . . . . 7.5(3) ?
O3 N4 C34 C35 . . . . -170.23(19) ?
C33 C34 C35 C36 . . . . -0.7(3) ?
N4 C34 C35 C36 . . . . 176.95(17) ?
C34 C35 C36 C31 . . . . -0.2(3) ?
C32 C31 C36 C35 . . . . 1.1(3) ?
C30 C31 C36 C35 . . . . -175.88(17) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24744272
