#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/87/2008713.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_2008713
loop_
_publ_author_name
'K. Vyas'
'K. Shashi Rekha'
'P. Rajender Kumar'
'S. Raju'
'M. R. Sarma'
'G. Om Reddy'
_publ_section_title
;
 A diketopiperazine derivative of quinapril
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900077
_journal_paper_doi               10.1107/S0108270199099187
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C25 H28 N2 O4'
_chemical_formula_sum            'C25 H28 N2 O4'
_chemical_formula_weight         420.51
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.938(8)
_cell_length_b                   24.421(5)
_cell_length_c                   7.8395(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      25.2
_cell_volume                     2285.5(16)
_computing_cell_refinement       'MSC/AFC diffractometer control software'
_computing_data_collection       'MSC/AFC diffractometer control software'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992-1997)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2476
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         70.10
_diffrn_reflns_theta_min         3.62
_diffrn_standards_decay_%        2.62
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             896.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       3.2E-6(9)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.834
_refine_ls_goodness_of_fit_ref   1.847
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          0.0030
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00090|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.077
_refine_ls_wR_factor_ref         0.076
_reflns_number_gt                2356
_reflns_number_total             2476
_reflns_threshold_expression     I>0.2σ(I)
_cod_data_source_file            qa0134.cif
_cod_data_source_block           IUC9900077
_cod_database_code               2008713
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'1/2-x,  -y,1/2+z'
'1/2+x,1/2-y,  -z'
'  -x,1/2+y,1/2-z'
loop_
_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_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
O(1) 0.0715(2) 0.13397(9) 1.0502(3) 0.0629(7) Uani d ? . 1.000
O(2) 0.1854(2) 0.08474(9) 0.7441(4) 0.0716(8) Uani d ? . 1.000
O(3) 0.4815(2) 0.23851(8) 0.9060(4) 0.0617(7) Uani d ? . 1.000
O(4) -0.0720(2) 0.13887(11) 0.8685(4) 0.0762(8) Uani d ? . 1.000
N(1) 0.2175(2) 0.17199(9) 0.8212(3) 0.0426(6) Uani d ? . 1.000
N(2) 0.4453(2) 0.14879(10) 0.8674(4) 0.0473(6) Uani d ? . 1.000
C(1) 0.2489(3) 0.11988(11) 0.7951(4) 0.0488(8) Uani d ? . 1.000
C(2) 0.2906(2) 0.21407(11) 0.8960(4) 0.0433(7) Uani d ? . 1.000
C(3) 0.4144(2) 0.20112(10) 0.8858(4) 0.0446(7) Uani d ? . 1.000
C(4) 0.5636(3) 0.13359(13) 0.8776(5) 0.0561(9) Uani d ? . 1.000
C(5) 0.5813(2) 0.07825(12) 0.9556(4) 0.0487(8) Uani d ? . 1.000
C(6) 0.6902(3) 0.05995(13) 0.9804(5) 0.0607(9) Uani d ? . 1.000
C(7) 0.7111(3) 0.0099(2) 1.0537(7) 0.0726(11) Uani d ? . 1.000
C(8) 0.6240(3) -0.02235(14) 1.1090(6) 0.0738(11) Uani d ? . 1.000
C(9) 0.5146(3) -0.00543(13) 1.0833(5) 0.0611(9) Uani d ? . 1.000
C(10) 0.4920(2) 0.04485(12) 1.0069(4) 0.0470(7) Uani d ? . 1.000
C(11) 0.3735(2) 0.06271(12) 0.9768(5) 0.0547(8) Uani d ? . 1.000
C(12) 0.3685(2) 0.10369(11) 0.8320(4) 0.0472(7) Uani d ? . 1.000
C(13) 0.0981(2) 0.18518(12) 0.7977(4) 0.0467(7) Uani d ? . 1.000
C(14) 0.0597(3) 0.18332(14) 0.6128(5) 0.0611(9) Uani d ? . 1.000
C(15) 0.1191(3) 0.2235(2) 0.4977(5) 0.0700(11) Uani d ? . 1.000
C(16) 0.1022(4) 0.2822(2) 0.5382(5) 0.0681(10) Uani d ? . 1.000
C(17) 0.1937(5) 0.3162(2) 0.5550(7) 0.106(2) Uani d ? . 1.000
C(18) 0.1835(9) 0.3698(3) 0.5890(11) 0.135(3) Uani d ? . 1.000
C(19) 0.0788(12) 0.3930(2) 0.6097(7) 0.140(3) Uani d ? . 1.000
C(20) -0.0163(7) 0.3597(3) 0.5938(7) 0.125(2) Uani d ? . 1.000
C(21) -0.0024(5) 0.3050(2) 0.5605(6) 0.0855(14) Uani d ? . 1.000
C(22) 0.0227(3) 0.14962(13) 0.9074(5) 0.0545(8) Uani d ? . 1.000
C(23) 0.0076(4) 0.0976(2) 1.1612(6) 0.0879(14) Uani d ? . 1.000
C(24) 0.0260(6) 0.0398(2) 1.1132(9) 0.116(2) Uani d ? . 1.000
C(25) 0.2626(3) 0.22601(14) 1.0819(5) 0.0590(9) Uani d ? . 1.000
H(1) 0.2772 0.2467 0.8270 0.050 Uiso c ? . 1.000
H(2) 0.6047 0.1583 0.9632 0.088 Uiso c ? . 1.000
H(3) 0.5913 0.1332 0.7547 0.048 Uiso c ? . 1.000
H(4) 0.7580 0.0846 0.9337 0.071 Uiso c ? . 1.000
H(5) 0.7811 -0.0100 1.0849 0.153 Uiso c ? . 1.000
H(6) 0.6357 -0.0558 1.1487 0.086 Uiso c ? . 1.000
H(7) 0.4502 -0.0274 1.1355 0.121 Uiso c ? . 1.000
H(8) 0.3194 0.0314 0.9367 0.062 Uiso c ? . 1.000
H(9) 0.3381 0.0761 1.0819 0.045 Uiso c ? . 1.000
H(10) 0.3930 0.0870 0.7304 0.048 Uiso c ? . 1.000
H(11) 0.0876 0.2236 0.8426 0.035 Uiso c ? . 1.000
H(12) 0.0642 0.1476 0.5679 0.127 Uiso c ? . 1.000
H(13) -0.0292 0.2025 0.5917 0.127 Uiso c ? . 1.000
H(14) 0.1000 0.2192 0.3708 0.087 Uiso c ? . 1.000
H(15) 0.2096 0.2029 0.4742 0.156 Uiso c ? . 1.000
H(16) 0.2715 0.2918 0.5223 0.147 Uiso c ? . 1.000
H(17) 0.2477 0.3923 0.6005 0.169 Uiso c ? . 1.000
H(18) 0.0731 0.4342 0.6362 0.113 Uiso c ? . 1.000
H(19) -0.1008 0.3770 0.6063 0.152 Uiso c ? . 1.000
H(20) -0.0611 0.2835 0.5403 0.100 Uiso c ? . 1.000
H(21) 0.0339 0.1038 1.2919 0.107 Uiso c ? . 1.000
H(22) -0.0803 0.1069 1.1496 0.107 Uiso c ? . 1.000
H(23) 0.0040 0.0345 0.9990 0.145 Uiso c ? . 1.000
H(24) -0.0153 0.0169 1.1868 0.145 Uiso c ? . 1.000
H(25) 0.1042 0.0318 1.1245 0.145 Uiso c ? . 1.000
H(26) 0.2760 0.1919 1.1501 0.077 Uiso c ? . 1.000
H(27) 0.3077 0.2560 1.1297 0.083 Uiso c ? . 1.000
H(28) 0.2008 0.2359 1.0937 0.057 Uiso c ? . 1.000
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.017 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0.029 0.018
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0.047 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 2 -1
2 -2 -1
1 1 -2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(22) O(1) C(23) 116.8(3) no
C(1) N(1) C(2) 123.9(2) no
C(1) N(1) C(13) 117.3(2) no
C(2) N(1) C(13) 118.1(2) no
C(3) N(2) C(4) 120.1(2) no
C(3) N(2) C(12) 124.7(2) no
C(4) N(2) C(12) 115.1(2) no
O(2) C(1) N(1) 123.2(3) no
O(2) C(1) C(12) 118.0(3) no
N(1) C(1) C(12) 118.9(2) no
N(1) C(2) C(3) 114.4(2) no
N(1) C(2) C(25) 112.6(3) no
N(1) C(2) H(1) 104.6 no
C(3) C(2) C(25) 107.8(3) no
C(3) C(2) H(1) 107.6 no
C(25) C(2) H(1) 109.8 no
O(3) C(3) N(2) 123.1(3) no
O(3) C(3) C(2) 118.4(2) no
N(2) C(3) C(2) 118.3(2) no
N(2) C(4) C(5) 112.8(2) no
N(2) C(4) H(2) 110.3 no
N(2) C(4) H(3) 105.4 no
C(5) C(4) H(2) 101.3 no
C(5) C(4) H(3) 109.4 no
H(2) C(4) H(3) 117.9 no
C(4) C(5) C(6) 118.6(3) no
C(4) C(5) C(10) 122.3(3) no
C(6) C(5) C(10) 119.0(3) no
C(5) C(6) C(7) 121.0(3) no
C(5) C(6) H(4) 118.5 no
C(7) C(6) H(4) 120.4 no
C(6) C(7) C(8) 120.3(3) no
C(6) C(7) H(5) 133.5 no
C(8) C(7) H(5) 106.1 no
C(7) C(8) C(9) 119.8(3) no
C(7) C(8) H(6) 121.4 no
C(9) C(8) H(6) 118.4 no
C(8) C(9) C(10) 120.5(3) no
C(8) C(9) H(7) 119.7 no
C(10) C(9) H(7) 119.2 no
C(5) C(10) C(9) 119.3(3) no
C(5) C(10) C(11) 120.2(3) no
C(9) C(10) C(11) 120.5(3) no
C(10) C(11) C(12) 110.3(2) no
C(10) C(11) H(8) 114.6 no
C(10) C(11) H(9) 111.8 no
C(12) C(11) H(8) 103.5 no
C(12) C(11) H(9) 113.1 no
H(8) C(11) H(9) 103.2 no
N(2) C(12) C(1) 115.6(2) no
N(2) C(12) C(11) 109.4(3) no
N(2) C(12) H(10) 107.1 no
C(1) C(12) C(11) 110.7(2) no
C(1) C(12) H(10) 104.2 no
C(11) C(12) H(10) 109.6 no
N(1) C(13) C(14) 113.8(3) no
N(1) C(13) C(22) 112.2(3) no
N(1) C(13) H(11) 106.3 no
C(14) C(13) C(22) 110.1(3) no
C(14) C(13) H(11) 108.8 no
C(22) C(13) H(11) 105.1 no
C(13) C(14) C(15) 114.1(3) no
C(13) C(14) H(12) 111.5 no
C(13) C(14) H(13) 113.3 no
C(15) C(14) H(12) 110.6 no
C(15) C(14) H(13) 94.6 no
H(12) C(14) H(13) 111.7 no
C(14) C(15) C(16) 115.9(3) no
C(14) C(15) H(14) 114.2 no
C(14) C(15) H(15) 103.9 no
C(16) C(15) H(14) 106.0 no
C(16) C(15) H(15) 124.0 no
H(14) C(15) H(15) 90.5 no
C(15) C(16) C(17) 119.7(5) no
C(15) C(16) C(21) 122.8(4) no
C(17) C(16) C(21) 117.5(4) no
C(16) C(17) C(18) 122.3(7) no
C(16) C(17) H(16) 108.2 no
C(18) C(17) H(16) 129.3 no
C(17) C(18) C(19) 120.4(7) no
C(17) C(18) H(17) 120.8 no
C(19) C(18) H(17) 118.8 no
C(18) C(19) C(20) 119.0(5) no
C(18) C(19) H(18) 118.9 no
C(20) C(19) H(18) 122.1 no
C(19) C(20) C(21) 118.9(7) no
C(19) C(20) H(19) 121.0 no
C(21) C(20) H(19) 120.1 no
C(16) C(21) C(20) 121.8(6) no
C(16) C(21) H(20) 116.9 no
C(20) C(21) H(20) 120.9 no
O(1) C(22) O(4) 124.7(3) no
O(1) C(22) C(13) 112.6(3) no
O(4) C(22) C(13) 122.7(3) no
O(1) C(23) C(24) 110.6(4) no
O(1) C(23) H(21) 109.1 no
O(1) C(23) H(22) 109.3 no
C(24) C(23) H(21) 109.4 no
C(24) C(23) H(22) 109.0 no
H(21) C(23) H(22) 109.5 no
C(23) C(24) H(23) 109.3 no
C(23) C(24) H(24) 109.4 no
C(23) C(24) H(25) 108.5 no
H(23) C(24) H(24) 110.8 no
H(23) C(24) H(25) 109.4 no
H(24) C(24) H(25) 109.4 no
C(2) C(25) H(26) 108.5 no
C(2) C(25) H(27) 112.7 no
C(2) C(25) H(28) 112.3 no
H(26) C(25) H(27) 109.2 no
H(26) C(25) H(28) 110.1 no
H(27) C(25) H(28) 104.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(22) . . 1.319(4) no
O(1) C(23) . . 1.459(4) no
O(2) C(1) . . 1.213(4) no
O(3) C(3) . . 1.225(3) no
O(4) C(22) . . 1.200(4) no
N(1) C(1) . . 1.342(3) no
N(1) C(2) . . 1.470(3) no
N(1) C(13) . . 1.474(4) no
N(2) C(3) . . 1.338(4) no
N(2) C(4) . . 1.463(4) no
N(2) C(12) . . 1.459(3) no
C(1) C(12) . . 1.510(4) no
C(2) C(3) . . 1.513(4) no
C(2) C(25) . . 1.524(5) no
C(2) H(1) . . 0.98 no
C(4) C(5) . . 1.498(4) no
C(4) H(2) . . 1.03 no
C(4) H(3) . . 1.02 no
C(5) C(6) . . 1.389(4) no
C(5) C(10) . . 1.401(4) no
C(6) C(7) . . 1.373(5) no
C(6) H(4) . . 1.07 no
C(7) C(8) . . 1.375(5) no
C(7) H(5) . . 1.00 no
C(8) C(9) . . 1.385(5) no
C(8) H(6) . . 0.88 no
C(9) C(10) . . 1.392(4) no
C(9) H(7) . . 1.02 no
C(10) C(11) . . 1.499(4) no
C(11) C(12) . . 1.515(5) no
C(11) H(8) . . 1.05 no
C(11) H(9) . . 0.98 no
C(12) H(10) . . 0.94 no
C(13) C(14) . . 1.521(5) no
C(13) C(22) . . 1.518(4) no
C(13) H(11) . . 1.01 no
C(14) C(15) . . 1.510(5) no
C(14) H(12) . . 0.94 no
C(14) H(13) . . 1.17 no
C(15) C(16) . . 1.482(5) no
C(15) H(14) . . 1.03 no
C(15) H(15) . . 1.21 no
C(16) C(17) . . 1.379(7) no
C(16) C(21) . . 1.378(7) no
C(17) C(18) . . 1.341(10) no
C(17) H(16) . . 1.13 no
C(18) C(19) . . 1.382(12) no
C(18) H(17) . . 0.95 no
C(19) C(20) . . 1.401(12) no
C(19) H(18) . . 1.03 no
C(20) C(21) . . 1.372(8) no
C(20) H(19) . . 1.10 no
C(21) H(20) . . 0.89 no
C(23) C(24) . . 1.478(8) no
C(23) H(21) . . 1.08 no
C(23) H(22) . . 1.08 no
C(24) H(23) . . 0.94 no
C(24) H(24) . . 0.94 no
C(24) H(25) . . 0.96 no
C(25) H(26) . . 1.00 no
C(25) H(27) . . 0.98 no
C(25) H(28) . . 0.78 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(1) O(3) 3.312(3) 3_457 no
O(2) C(9) 3.323(4) 2_554 no
O(3) C(22) 3.138(4) 3_557 no
O(3) C(13) 3.287(4) 3_557 no
O(3) C(25) 3.467(5) 3_557 no
O(3) O(4) 3.535(4) 3_557 no
O(4) C(6) 3.541(4) 1_455 no
O(4) C(8) 3.553(5) 2_554 no
N(2) C(21) 3.594(6) 3_556 no
C(5) C(19) 3.480(6) 3_557 no
C(10) C(19) 3.523(7) 3_557 no
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_publ_flag
O(1) C(22) C(13) N(1) 29.7(4) no
O(1) C(22) C(13) C(14) 157.6(3) no
O(2) C(1) N(1) C(2) 174.9(3) no
O(2) C(1) N(1) C(13) 4.5(5) no
O(2) C(1) C(12) N(2) 170.9(3) no
O(2) C(1) C(12) C(11) -64.1(4) no
O(3) C(3) N(2) C(4) 2.4(5) no
O(3) C(3) N(2) C(12) -175.8(3) no
O(3) C(3) C(2) N(1) 162.6(3) no
O(3) C(3) C(2) C(25) -71.4(4) no
O(4) C(22) O(1) C(23) 4.9(5) no
O(4) C(22) C(13) N(1) -152.6(3) no
O(4) C(22) C(13) C(14) -24.6(4) no
N(1) C(1) C(12) N(2) -9.6(4) no
N(1) C(1) C(12) C(11) 115.5(3) no
N(1) C(2) C(3) N(2) -22.1(4) no
N(1) C(13) C(14) C(15) -61.1(4) no
N(2) C(3) C(2) C(25) 103.9(3) no
N(2) C(4) C(5) C(6) -176.9(3) no
N(2) C(4) C(5) C(10) 1.9(5) no
N(2) C(12) C(11) C(10) -54.2(3) no
C(1) N(1) C(2) C(3) 20.4(4) no
C(1) N(1) C(2) C(25) -103.1(3) no
C(1) N(1) C(13) C(14) -70.3(3) no
C(1) N(1) C(13) C(22) 55.7(4) no
C(1) C(12) N(2) C(3) 7.1(5) no
C(1) C(12) N(2) C(4) -171.2(3) no
C(1) C(12) C(11) C(10) 177.3(3) no
C(2) N(1) C(1) C(12) -4.7(4) no
C(2) N(1) C(13) C(14) 118.8(3) no
C(2) N(1) C(13) C(22) -115.2(3) no
C(2) C(3) N(2) C(4) -172.6(3) no
C(2) C(3) N(2) C(12) 9.2(5) no
C(3) N(2) C(4) C(5) 146.1(3) no
C(3) N(2) C(12) C(11) -118.7(3) no
C(3) C(2) N(1) C(13) -169.4(3) no
C(4) N(2) C(12) C(11) 63.0(4) no
C(4) C(5) C(6) C(7) 179.0(4) no
C(4) C(5) C(10) C(9) -178.0(3) no
C(4) C(5) C(10) C(11) 3.1(5) no
C(5) C(4) N(2) C(12) -35.5(4) no
C(5) C(6) C(7) C(8) -2.1(7) no
C(5) C(10) C(9) C(8) 0.2(6) no
C(5) C(10) C(11) C(12) 23.2(4) no
C(6) C(5) C(10) C(9) 0.8(5) no
C(6) C(5) C(10) C(11) -178.1(3) no
C(6) C(7) C(8) C(9) 3.0(7) no
C(7) C(6) C(5) C(10) 0.1(6) no
C(7) C(8) C(9) C(10) -2.1(7) no
C(8) C(9) C(10) C(11) 179.0(4) no
C(9) C(10) C(11) C(12) -155.7(3) no
C(12) C(1) N(1) C(13) -175.0(3) no
C(13) N(1) C(2) C(25) 67.1(3) no
C(13) C(14) C(15) C(16) -63.2(4) no
C(13) C(22) O(1) C(23) -177.4(3) no
C(14) C(15) C(16) C(17) 128.9(4) no
C(14) C(15) C(16) C(21) -51.1(5) no
C(15) C(14) C(13) C(22) 171.9(3) no
C(15) C(16) C(17) C(18) 179.0(5) no
C(15) C(16) C(21) C(20) -178.4(4) no
C(16) C(17) C(18) C(19) 0.4(11) no
C(16) C(21) C(20) C(19) -1.6(8) no
C(17) C(16) C(21) C(20) 1.6(7) no
C(17) C(18) C(19) C(20) -0.3(11) no
C(18) C(17) C(16) C(21) -1.1(8) no
C(18) C(19) C(20) C(21) 0.9(9) no
C(22) O(1) C(23) C(24) 87.8(5) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21182962
