#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/92/2229245.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_2229245
loop_
_publ_author_name
'Baktır, Zeliha'
'Akkurt, Mehmet'
'Samshuddin, S.'
'Narayana, B.'
'Yathirajan, H. S.'
_publ_section_title
;
 3,5-Bis(4-methoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazole
;
_journal_coeditor_code           SU2245
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o328
_journal_page_last               o329
_journal_paper_doi               10.1107/S1600536811000687
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H22 N2 O2'
_chemical_formula_moiety         'C23 H22 N2 O2'
_chemical_formula_sum            'C23 H22 N2 O2'
_chemical_formula_weight         358.43
_chemical_name_systematic
;
3,5-Bis(4-methoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.296(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4788(5)
_cell_length_b                   10.1893(6)
_cell_length_c                   19.9139(10)
_cell_measurement_reflns_used    2377
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.3607
_cell_measurement_theta_min      2.0469
_cell_volume                     1921.79(18)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Rigaku R-AXIS RAPID-S'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2239
_diffrn_reflns_av_sigmaI/netI    0.1032
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33689
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1944
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0524P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1839
_reflns_number_gt                1106
_reflns_number_total             3191
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su2245.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2229245
_cod_database_fobs_code          2229245
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 1/2+x,1/2-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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
O O1 0.0819(4) -0.1272(3) 0.39060(17) 0.1161(16) Uani . . 1.000
O O2 0.0782(3) 0.1990(3) 0.98107(15) 0.0975(12) Uani . . 1.000
N N1 0.4111(4) -0.0467(3) 0.67195(17) 0.0765(16) Uani . . 1.000
N N2 0.4312(4) -0.0442(3) 0.74168(17) 0.0830(16) Uani . . 1.000
C C1 0.2937(5) -0.0382(4) 0.5358(2) 0.0921(19) Uani . . 1.000
C C2 0.2422(5) -0.0461(4) 0.4715(2) 0.099(2) Uani . . 1.000
C C3 0.1238(5) -0.1237(5) 0.4573(2) 0.091(2) Uani . . 1.000
C C4 0.0598(5) -0.1887(5) 0.5072(3) 0.097(2) Uani . . 1.000
C C5 0.1130(5) -0.1780(4) 0.5723(2) 0.091(2) Uani . . 1.000
C C6 0.2324(5) -0.1044(4) 0.5883(2) 0.0772(17) Uani . . 1.000
C C7 -0.0360(6) -0.2097(5) 0.3715(2) 0.129(3) Uani . . 1.000
C C8 0.2877(5) -0.0945(4) 0.6573(2) 0.0762(17) Uani . . 1.000
C C9 0.2094(5) -0.1353(5) 0.7176(2) 0.097(2) Uani . . 1.000
C C10 0.3152(5) -0.1076(5) 0.7766(2) 0.0836(17) Uani . . 1.000
C C11 0.5689(5) -0.0366(4) 0.7691(2) 0.0757(17) Uani . . 1.000
C C12 0.5991(5) -0.0710(4) 0.8356(2) 0.088(2) Uani . . 1.000
C C13 0.7370(6) -0.0628(5) 0.8621(3) 0.099(2) Uani . . 1.000
C C14 0.8423(6) -0.0196(5) 0.8245(3) 0.105(3) Uani . . 1.000
C C15 0.8142(5) 0.0157(5) 0.7582(3) 0.108(2) Uani . . 1.000
C C16 0.6772(5) 0.0088(4) 0.7303(2) 0.0897(19) Uani . . 1.000
C C17 0.2569(4) -0.0218(5) 0.8307(2) 0.0770(17) Uani . . 1.000
C C18 0.2257(4) -0.0745(4) 0.8926(2) 0.0807(17) Uani . . 1.000
C C19 0.1665(4) 0.0022(5) 0.9410(2) 0.0811(17) Uani . . 1.000
C C20 0.1368(4) 0.1318(5) 0.9293(2) 0.0757(17) Uani . . 1.000
C C21 0.1693(4) 0.1872(4) 0.8692(2) 0.0832(17) Uani . . 1.000
C C22 0.2303(4) 0.1093(5) 0.8205(2) 0.0850(19) Uani . . 1.000
C C23 0.0220(5) 0.3240(5) 0.9679(2) 0.112(2) Uani . . 1.000
H H1 0.37300 0.01340 0.54510 0.1110 Uiso calc R 1.000
H H2 0.28530 -0.00050 0.43740 0.1190 Uiso calc R 1.000
H H4 -0.01950 -0.24010 0.49750 0.1160 Uiso calc R 1.000
H H5 0.06760 -0.22140 0.60640 0.1100 Uiso calc R 1.000
H H7A -0.01370 -0.29920 0.38260 0.1920 Uiso calc R 1.000
H H7B -0.05570 -0.20230 0.32400 0.1920 Uiso calc R 1.000
H H7C -0.11730 -0.18260 0.39520 0.1920 Uiso calc R 1.000
H H9A 0.18490 -0.22770 0.71550 0.1170 Uiso calc R 1.000
H H9B 0.12390 -0.08410 0.72160 0.1170 Uiso calc R 1.000
H H10 0.34820 -0.19080 0.79640 0.1000 Uiso calc R 1.000
H H12 0.52710 -0.09970 0.86240 0.1060 Uiso calc R 1.000
H H13 0.75660 -0.08750 0.90650 0.1180 Uiso calc R 1.000
H H14 0.93370 -0.01360 0.84300 0.1260 Uiso calc R 1.000
H H15 0.88730 0.04440 0.73210 0.1300 Uiso calc R 1.000
H H16 0.65840 0.03430 0.68600 0.1080 Uiso calc R 1.000
H H18 0.24480 -0.16240 0.90150 0.0970 Uiso calc R 1.000
H H19 0.14650 -0.03460 0.98230 0.0970 Uiso calc R 1.000
H H21 0.15110 0.27560 0.86100 0.1000 Uiso calc R 1.000
H H22 0.25360 0.14740 0.77990 0.1020 Uiso calc R 1.000
H H23A 0.09740 0.38440 0.96020 0.1680 Uiso calc R 1.000
H H23B -0.02940 0.35290 1.00570 0.1680 Uiso calc R 1.000
H H23C -0.04030 0.32020 0.92870 0.1680 Uiso calc R 1.000
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'
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 O1 C7 . . . 117.6(4) no
C20 O2 C23 . . . 118.4(3) no
N2 N1 C8 . . . 108.6(3) no
N1 N2 C10 . . . 112.8(3) no
N1 N2 C11 . . . 118.6(3) no
C10 N2 C11 . . . 122.9(3) no
C2 C1 C6 . . . 122.4(4) no
C1 C2 C3 . . . 118.9(4) no
O1 C3 C2 . . . 114.3(4) no
O1 C3 C4 . . . 125.2(4) no
C2 C3 C4 . . . 120.6(4) no
C3 C4 C5 . . . 119.6(4) no
C4 C5 C6 . . . 121.7(4) no
C1 C6 C5 . . . 116.9(4) no
C1 C6 C8 . . . 122.1(4) no
C5 C6 C8 . . . 121.0(4) no
N1 C8 C6 . . . 122.0(4) no
N1 C8 C9 . . . 113.5(4) no
C6 C8 C9 . . . 124.6(4) no
C8 C9 C10 . . . 103.5(4) no
N2 C10 C9 . . . 101.3(3) no
N2 C10 C17 . . . 112.6(4) no
C9 C10 C17 . . . 113.9(4) no
N2 C11 C12 . . . 120.8(4) no
N2 C11 C16 . . . 120.1(4) no
C12 C11 C16 . . . 119.1(4) no
C11 C12 C13 . . . 120.1(4) no
C12 C13 C14 . . . 121.0(5) no
C13 C14 C15 . . . 119.8(5) no
C14 C15 C16 . . . 120.5(5) no
C11 C16 C15 . . . 119.5(4) no
C10 C17 C18 . . . 120.5(4) no
C10 C17 C22 . . . 121.9(4) no
C18 C17 C22 . . . 117.6(4) no
C17 C18 C19 . . . 120.6(4) no
C18 C19 C20 . . . 121.0(4) no
O2 C20 C19 . . . 116.1(4) no
O2 C20 C21 . . . 124.2(4) no
C19 C20 C21 . . . 119.7(4) no
C20 C21 C22 . . . 119.1(4) no
C17 C22 C21 . . . 121.9(4) no
C2 C1 H1 . . . 119.00 no
C6 C1 H1 . . . 119.00 no
C1 C2 H2 . . . 121.00 no
C3 C2 H2 . . . 121.00 no
C3 C4 H4 . . . 120.00 no
C5 C4 H4 . . . 120.00 no
C4 C5 H5 . . . 119.00 no
C6 C5 H5 . . . 119.00 no
O1 C7 H7A . . . 109.00 no
O1 C7 H7B . . . 109.00 no
O1 C7 H7C . . . 109.00 no
H7A C7 H7B . . . 110.00 no
H7A C7 H7C . . . 109.00 no
H7B C7 H7C . . . 109.00 no
C8 C9 H9A . . . 111.00 no
C8 C9 H9B . . . 111.00 no
C10 C9 H9A . . . 111.00 no
C10 C9 H9B . . . 111.00 no
H9A C9 H9B . . . 109.00 no
N2 C10 H10 . . . 110.00 no
C9 C10 H10 . . . 110.00 no
C17 C10 H10 . . . 109.00 no
C11 C12 H12 . . . 120.00 no
C13 C12 H12 . . . 120.00 no
C12 C13 H13 . . . 119.00 no
C14 C13 H13 . . . 120.00 no
C13 C14 H14 . . . 120.00 no
C15 C14 H14 . . . 120.00 no
C14 C15 H15 . . . 120.00 no
C16 C15 H15 . . . 120.00 no
C11 C16 H16 . . . 120.00 no
C15 C16 H16 . . . 120.00 no
C17 C18 H18 . . . 120.00 no
C19 C18 H18 . . . 120.00 no
C18 C19 H19 . . . 120.00 no
C20 C19 H19 . . . 119.00 no
C20 C21 H21 . . . 120.00 no
C22 C21 H21 . . . 120.00 no
C17 C22 H22 . . . 119.00 no
C21 C22 H22 . . . 119.00 no
O2 C23 H23A . . . 109.00 no
O2 C23 H23B . . . 109.00 no
O2 C23 H23C . . . 109.00 no
H23A C23 H23B . . . 109.00 no
H23A C23 H23C . . . 109.00 no
H23B C23 H23C . . . 110.00 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
O1 C3 . . 1.372(5) no
O1 C7 . . 1.437(6) no
O2 C20 . . 1.373(5) no
O2 C23 . . 1.401(6) no
N1 N2 . . 1.394(5) no
N1 C8 . . 1.290(6) no
N2 C10 . . 1.474(6) no
N2 C11 . . 1.397(6) no
C1 C2 . . 1.354(6) no
C1 C6 . . 1.391(6) no
C2 C3 . . 1.393(7) no
C3 C4 . . 1.357(7) no
C4 C5 . . 1.376(7) no
C5 C6 . . 1.384(6) no
C6 C8 . . 1.454(6) no
C8 C9 . . 1.496(6) no
C9 C10 . . 1.540(6) no
C10 C17 . . 1.509(6) no
C11 C12 . . 1.389(6) no
C11 C16 . . 1.389(6) no
C12 C13 . . 1.392(7) no
C13 C14 . . 1.346(8) no
C14 C15 . . 1.384(8) no
C15 C16 . . 1.394(7) no
C17 C18 . . 1.387(6) no
C17 C22 . . 1.373(7) no
C18 C19 . . 1.378(6) no
C19 C20 . . 1.368(7) no
C20 C21 . . 1.370(6) no
C21 C22 . . 1.396(6) no
C1 H1 . . 0.9300 no
C2 H2 . . 0.9300 no
C4 H4 . . 0.9300 no
C5 H5 . . 0.9300 no
C7 H7A . . 0.9600 no
C7 H7B . . 0.9600 no
C7 H7C . . 0.9600 no
C9 H9A . . 0.9700 no
C9 H9B . . 0.9700 no
C10 H10 . . 0.9800 no
C12 H12 . . 0.9300 no
C13 H13 . . 0.9300 no
C14 H14 . . 0.9300 no
C15 H15 . . 0.9300 no
C16 H16 . . 0.9300 no
C18 H18 . . 0.9300 no
C19 H19 . . 0.9300 no
C21 H21 . . 0.9300 no
C22 H22 . . 0.9300 no
C23 H23A . . 0.9600 no
C23 H23B . . 0.9600 no
C23 H23C . . 0.9600 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 C15 3.358(7) . 3_656 no
O1 H15 2.6100 . 3_656 no
O2 H13 2.9100 . 3_657 no
O2 H19 2.8300 . 3_557 no
N1 H1 2.6100 . . no
N1 H16 2.4900 . . no
N1 H7A 2.9300 . 2_556 no
N2 H22 2.7100 . . no
C12 C17 3.280(6) . . no
C15 O1 3.358(7) . 3_656 no
C17 C12 3.280(6) . . no
C1 H4 2.9900 . 4_545 no
C4 H7A 2.7900 . . no
C4 H7C 2.7400 . . no
C5 H9A 2.9500 . . no
C7 H15 3.0500 . 3_656 no
C7 H4 2.5300 . . no
C7 H16 3.0600 . 2_546 no
C9 H5 2.6900 . . no
C10 H12 2.5900 . . no
C11 H9A 2.8700 . 4_545 no
C12 H21 3.0900 . 4_555 no
C12 H10 2.7600 . . no
C13 H18 2.9100 . 4_545 no
C13 H23A 3.0100 . 4_555 no
C13 H10 3.0400 . 4_545 no
C13 H21 3.0400 . 4_555 no
C14 H10 3.0000 . 4_545 no
C16 H9A 2.8800 . 4_545 no
C17 H12 2.7300 . . no
C17 H14 3.0800 . 1_455 no
C18 H12 2.9500 . . no
C18 H14 2.9700 . 1_455 no
C19 H14 2.8900 . 1_455 no
C20 H14 2.9300 . 1_455 no
C21 H14 3.0600 . 1_455 no
C21 H23A 2.8100 . . no
C21 H23C 2.7200 . . no
C21 H23C 2.9500 . 4_555 no
C22 H9B 2.9400 . . no
C22 H23C 3.0800 . 4_555 no
C23 H21 2.5500 . . no
H1 N1 2.6100 . . no
H2 H16 2.5600 . 3_656 no
H4 C7 2.5300 . . no
H4 H7A 2.3700 . . no
H4 H7C 2.2800 . . no
H4 C1 2.9900 . 4_445 no
H5 C9 2.6900 . . no
H5 H9A 2.4000 . . no
H7A C4 2.7900 . . no
H7A H4 2.3700 . . no
H7A N1 2.9300 . 2_546 no
H7A H16 2.5400 . 2_546 no
H7B H15 2.5500 . 3_656 no
H7C C4 2.7400 . . no
H7C H4 2.2800 . . no
H9A C5 2.9500 . . no
H9A H5 2.4000 . . no
H9A C11 2.8700 . 4_445 no
H9A C16 2.8800 . 4_445 no
H9B C22 2.9400 . . no
H10 C12 2.7600 . . no
H10 H12 2.3000 . . no
H10 H18 2.3600 . . no
H10 C13 3.0400 . 4_445 no
H10 C14 3.0000 . 4_445 no
H12 C10 2.5900 . . no
H12 C17 2.7300 . . no
H12 C18 2.9500 . . no
H12 H10 2.3000 . . no
H13 O2 2.9100 . 3_657 no
H13 H18 2.5500 . 4_545 no
H14 C17 3.0800 . 1_655 no
H14 C18 2.9700 . 1_655 no
H14 C19 2.8900 . 1_655 no
H14 C20 2.9300 . 1_655 no
H14 C21 3.0600 . 1_655 no
H15 O1 2.6100 . 3_656 no
H15 C7 3.0500 . 3_656 no
H15 H7B 2.5500 . 3_656 no
H16 N1 2.4900 . . no
H16 C7 3.0600 . 2_556 no
H16 H7A 2.5400 . 2_556 no
H16 H2 2.5600 . 3_656 no
H18 H10 2.3600 . . no
H18 C13 2.9100 . 4_445 no
H18 H13 2.5500 . 4_445 no
H19 O2 2.8300 . 3_557 no
H21 C23 2.5500 . . no
H21 H23A 2.3400 . . no
H21 H23C 2.3500 . . no
H21 C12 3.0900 . 4_455 no
H21 C13 3.0400 . 4_455 no
H22 N2 2.7100 . . no
H23A C21 2.8100 . . no
H23A H21 2.3400 . . no
H23A C13 3.0100 . 4_455 no
H23C C21 2.7200 . . no
H23C H21 2.3500 . . no
H23C C21 2.9500 . 4_455 no
H23C C22 3.0800 . 4_455 no
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
_geom_hbond_publ_flag
C9 H9A Cg3 4_445 0.97 2.97 3.779(5) 141 yes
C14 H14 Cg4 1_655 0.93 2.68 3.588(6) 167 yes
C21 H21 Cg3 4_455 0.93 2.93 3.779(4) 153 yes
C23 H23C Cg4 4_455 0.96 2.92 3.682(5) 138 yes
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
C7 O1 C3 C2 . . . . 177.4(4) no
C7 O1 C3 C4 . . . . -2.3(7) no
C23 O2 C20 C19 . . . . -168.4(4) no
C23 O2 C20 C21 . . . . 13.3(6) no
N2 N1 C8 C9 . . . . -2.0(5) no
C8 N1 N2 C11 . . . . 160.0(3) no
N2 N1 C8 C6 . . . . 177.1(4) no
C8 N1 N2 C10 . . . . 5.8(4) no
C10 N2 C11 C12 . . . . -10.0(6) no
N1 N2 C10 C9 . . . . -6.8(5) no
C11 N2 C10 C9 . . . . -159.6(4) no
N1 N2 C10 C17 . . . . -128.8(3) no
C11 N2 C10 C17 . . . . 78.3(5) no
C10 N2 C11 C16 . . . . 171.6(4) no
N1 N2 C11 C12 . . . . -161.4(4) no
N1 N2 C11 C16 . . . . 20.2(5) no
C2 C1 C6 C8 . . . . -179.5(4) no
C2 C1 C6 C5 . . . . -1.2(7) no
C6 C1 C2 C3 . . . . -0.2(7) no
C1 C2 C3 O1 . . . . -178.7(4) no
C1 C2 C3 C4 . . . . 1.0(7) no
C2 C3 C4 C5 . . . . -0.3(7) no
O1 C3 C4 C5 . . . . 179.5(4) no
C3 C4 C5 C6 . . . . -1.3(7) no
C4 C5 C6 C1 . . . . 2.0(7) no
C4 C5 C6 C8 . . . . -179.7(4) no
C5 C6 C8 N1 . . . . 167.5(4) no
C5 C6 C8 C9 . . . . -13.6(7) no
C1 C6 C8 N1 . . . . -14.4(7) no
C1 C6 C8 C9 . . . . 164.6(4) no
N1 C8 C9 C10 . . . . -2.3(5) no
C6 C8 C9 C10 . . . . 178.7(4) no
C8 C9 C10 C17 . . . . 126.2(4) no
C8 C9 C10 N2 . . . . 5.1(4) no
C9 C10 C17 C22 . . . . -70.6(5) no
N2 C10 C17 C18 . . . . -137.2(4) no
N2 C10 C17 C22 . . . . 44.1(5) no
C9 C10 C17 C18 . . . . 108.2(5) no
N2 C11 C16 C15 . . . . -179.9(4) no
C12 C11 C16 C15 . . . . 1.7(6) no
N2 C11 C12 C13 . . . . -180.0(4) no
C16 C11 C12 C13 . . . . -1.6(6) no
C11 C12 C13 C14 . . . . 1.2(7) no
C12 C13 C14 C15 . . . . -0.9(8) no
C13 C14 C15 C16 . . . . 1.0(8) no
C14 C15 C16 C11 . . . . -1.4(7) no
C10 C17 C22 C21 . . . . 176.5(4) no
C18 C17 C22 C21 . . . . -2.3(6) no
C10 C17 C18 C19 . . . . -177.0(4) no
C22 C17 C18 C19 . . . . 1.8(6) no
C17 C18 C19 C20 . . . . 0.1(6) no
C18 C19 C20 C21 . . . . -1.5(6) no
C18 C19 C20 O2 . . . . -179.9(3) no
O2 C20 C21 C22 . . . . 179.2(4) no
C19 C20 C21 C22 . . . . 1.0(6) no
C20 C21 C22 C17 . . . . 0.9(6) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 2366949
