#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/92/2229277.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_2229277
loop_
_publ_author_name
'Lai, Shu-Ling'
'Chang, Ching-Yao'
_publ_section_title
;
 (4Z)-4-[(2,6-Diisopropylanilino)(phenyl)methylidene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one
;
_journal_coeditor_code           XU5120
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o324
_journal_paper_doi               10.1107/S1600536811000602
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C29 H31 N3 O'
_chemical_formula_moiety         'C29 H31 N3 O'
_chemical_formula_sum            'C29 H31 N3 O'
_chemical_formula_weight         437.57
_chemical_name_systematic
;
(4Z)-4-[(2,6-Diisopropylanilino)(phenyl)methylidene]-3-methyl-
1-phenyl-1H-pyrazol-5(4H)-one
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9094(6)
_cell_length_b                   10.6947(5)
_cell_length_c                   17.9676(8)
_cell_measurement_reflns_used    7431
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      71.5832
_cell_measurement_theta_min      4.1361
_cell_volume                     2480.6(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 16.0690
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Sapphire3 Gemini'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8437
_diffrn_reflns_theta_full        71.63
_diffrn_reflns_theta_max         71.63
_diffrn_reflns_theta_min         4.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.205
_refine_ls_abs_structure_details 'Flack (1983), 1293 Friedel pairs'
_refine_ls_abs_structure_Flack   0.2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         3755
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0360
_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)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                3643
_reflns_number_total             3755
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5120.cif
_cod_data_source_block           I
_cod_database_code               2229277
_cod_database_fobs_code          2229277
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
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
O O 0.91287(8) 0.45238(12) 0.24514(7) 0.0298(3) Uani d . 1 . .
N N1 0.93713(10) 0.44539(12) 0.37452(8) 0.0264(3) Uani d . 1 . .
N N2 0.87895(11) 0.47065(13) 0.43864(8) 0.0277(3) Uani d . 1 . .
N N3 0.72027(10) 0.52807(13) 0.21416(8) 0.0249(3) Uani d . 1 . .
H H3A 0.7776(18) 0.502(2) 0.2066(14) 0.032(5) Uiso d . 1 . .
C C1 0.88237(12) 0.46862(13) 0.31018(10) 0.0252(3) Uani d . 1 . .
C C2 0.78251(11) 0.51329(14) 0.33598(10) 0.0243(3) Uani d . 1 . .
C C3 0.78841(12) 0.50848(14) 0.41567(10) 0.0252(3) Uani d . 1 . .
C C4 0.70441(13) 0.53150(18) 0.47178(11) 0.0333(4) Uani d . 1 . .
H H4A 0.7326 0.5214 0.5221 0.050 Uiso calc R 1 . .
H H4B 0.6481 0.4714 0.4641 0.050 Uiso calc R 1 . .
H H4C 0.6777 0.6167 0.4658 0.050 Uiso calc R 1 . .
C C5 1.04093(11) 0.40332(14) 0.38254(10) 0.0274(3) Uani d . 1 . .
C C6 1.08976(13) 0.34062(15) 0.32476(11) 0.0316(4) Uani d . 1 . .
H H6A 1.0547 0.3269 0.2790 0.038 Uiso calc R 1 . .
C C7 1.19107(14) 0.29789(16) 0.33456(12) 0.0368(4) Uani d . 1 . .
H H7A 1.2252 0.2554 0.2951 0.044 Uiso calc R 1 . .
C C8 1.24239(13) 0.31699(16) 0.40159(11) 0.0361(4) Uani d . 1 . .
H H8A 1.3107 0.2861 0.4084 0.043 Uiso calc R 1 . .
C C9 1.19329(14) 0.38119(17) 0.45825(12) 0.0365(4) Uani d . 1 . .
H H9A 1.2288 0.3956 0.5038 0.044 Uiso calc R 1 . .
C C10 1.09248(13) 0.42494(17) 0.44944(10) 0.0326(4) Uani d . 1 . .
H H10A 1.0592 0.4691 0.4886 0.039 Uiso calc R 1 . .
C C11 0.70334(12) 0.54389(14) 0.28638(9) 0.0227(3) Uani d . 1 . .
C C12 0.59977(12) 0.58874(14) 0.31176(9) 0.0250(3) Uani d . 1 . .
C C13 0.58906(14) 0.70320(16) 0.34759(11) 0.0330(4) Uani d . 1 . .
H H13A 0.6477 0.7557 0.3542 0.040 Uiso calc R 1 . .
C C14 0.49253(15) 0.74109(18) 0.37387(12) 0.0407(4) Uani d . 1 . .
H H14A 0.4854 0.8194 0.3983 0.049 Uiso calc R 1 . .
C C15 0.40749(14) 0.6652(2) 0.36452(13) 0.0447(5) Uani d . 1 . .
H H15A 0.3418 0.6910 0.3827 0.054 Uiso calc R 1 . .
C C16 0.41744(14) 0.5512(2) 0.32857(13) 0.0438(5) Uani d . 1 . .
H H16A 0.3586 0.4989 0.3224 0.053 Uiso calc R 1 . .
C C17 0.51324(13) 0.51316(17) 0.30150(11) 0.0322(4) Uani d . 1 . .
H H17A 0.5196 0.4357 0.2761 0.039 Uiso calc R 1 . .
C C18 0.65579(11) 0.56969(14) 0.15362(9) 0.0234(3) Uani d . 1 . .
C C19 0.65238(11) 0.69774(14) 0.13647(9) 0.0260(3) Uani d . 1 . .
C C20 0.59414(11) 0.73324(15) 0.07474(10) 0.0285(3) Uani d . 1 . .
H H20A 0.5891 0.8193 0.0622 0.034 Uiso calc R 1 . .
C C21 0.54324(11) 0.64521(16) 0.03119(10) 0.0296(3) Uani d . 1 . .
H H21A 0.5043 0.6714 -0.0109 0.035 Uiso calc R 1 . .
C C22 0.54908(12) 0.51948(16) 0.04900(10) 0.0285(3) Uani d . 1 . .
H H22A 0.5144 0.4599 0.0187 0.034 Uiso calc R 1 . .
C C23 0.60517(11) 0.47919(15) 0.11070(9) 0.0253(3) Uani d . 1 . .
C C24 0.71736(13) 0.79226(16) 0.17900(10) 0.0305(4) Uani d . 1 . .
H H24A 0.7239 0.7617 0.2314 0.037 Uiso calc R 1 . .
C C25 0.82671(14) 0.79704(18) 0.14543(12) 0.0387(4) Uani d . 1 . .
H H25A 0.8560 0.7126 0.1442 0.058 Uiso calc R 1 . .
H H25B 0.8708 0.8512 0.1760 0.058 Uiso calc R 1 . .
H H25C 0.8231 0.8304 0.0947 0.058 Uiso calc R 1 . .
C C26 0.66815(17) 0.92275(18) 0.18176(13) 0.0439(5) Uani d . 1 . .
H H26A 0.5986 0.9168 0.2034 0.066 Uiso calc R 1 . .
H H26B 0.6633 0.9567 0.1312 0.066 Uiso calc R 1 . .
H H26C 0.7110 0.9781 0.2124 0.066 Uiso calc R 1 . .
C C27 0.61474(14) 0.34042(16) 0.12972(11) 0.0331(4) Uani d . 1 . .
H H27A 0.6263 0.3337 0.1846 0.040 Uiso calc R 1 . .
C C28 0.7098(2) 0.2853(2) 0.09084(16) 0.0579(6) Uani d . 1 . .
H H28A 0.7712 0.3345 0.1038 0.087 Uiso calc R 1 . .
H H28B 0.6994 0.2874 0.0368 0.087 Uiso calc R 1 . .
H H28C 0.7197 0.1986 0.1070 0.087 Uiso calc R 1 . .
C C29 0.5179(2) 0.2645(2) 0.11084(16) 0.0581(7) Uani d . 1 . .
H H29A 0.5289 0.1769 0.1247 0.087 Uiso calc R 1 . .
H H29B 0.5042 0.2701 0.0573 0.087 Uiso calc R 1 . .
H H29C 0.4586 0.2980 0.1384 0.087 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'
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
C1 N1 N2 . . 112.33(12) ?
C1 N1 C5 . . 128.77(15) ?
N2 N1 C5 . . 118.88(14) ?
C3 N2 N1 . . 106.26(13) ?
C11 N3 C18 . . 127.16(14) ?
C11 N3 H3A . . 111.2(18) ?
C18 N3 H3A . . 120.9(19) ?
O C1 N1 . . 126.87(14) ?
O C1 C2 . . 128.80(15) ?
N1 C1 C2 . . 104.32(14) ?
C11 C2 C3 . . 133.22(15) ?
C11 C2 C1 . . 121.61(16) ?
C3 C2 C1 . . 105.06(14) ?
N2 C3 C2 . . 112.00(15) ?
N2 C3 C4 . . 119.07(16) ?
C2 C3 C4 . . 128.76(15) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C6 C5 C10 . . 120.58(15) ?
C6 C5 N1 . . 120.37(15) ?
C10 C5 N1 . . 119.05(16) ?
C5 C6 C7 . . 119.29(17) ?
C5 C6 H6A . . 120.4 ?
C7 C6 H6A . . 120.4 ?
C8 C7 C6 . . 120.51(19) ?
C8 C7 H7A . . 119.7 ?
C6 C7 H7A . . 119.7 ?
C9 C8 C7 . . 119.53(16) ?
C9 C8 H8A . . 120.2 ?
C7 C8 H8A . . 120.2 ?
C8 C9 C10 . . 120.80(17) ?
C8 C9 H9A . . 119.6 ?
C10 C9 H9A . . 119.6 ?
C9 C10 C5 . . 119.27(18) ?
C9 C10 H10A . . 120.4 ?
C5 C10 H10A . . 120.4 ?
N3 C11 C2 . . 118.31(14) ?
N3 C11 C12 . . 119.19(14) ?
C2 C11 C12 . . 122.46(15) ?
C13 C12 C17 . . 119.56(15) ?
C13 C12 C11 . . 120.92(14) ?
C17 C12 C11 . . 119.49(15) ?
C12 C13 C14 . . 120.14(17) ?
C12 C13 H13A . . 119.9 ?
C14 C13 H13A . . 119.9 ?
C15 C14 C13 . . 120.07(19) ?
C15 C14 H14A . . 120.0 ?
C13 C14 H14A . . 120.0 ?
C14 C15 C16 . . 120.14(17) ?
C14 C15 H15A . . 119.9 ?
C16 C15 H15A . . 119.9 ?
C15 C16 C17 . . 120.22(18) ?
C15 C16 H16A . . 119.9 ?
C17 C16 H16A . . 119.9 ?
C12 C17 C16 . . 119.86(18) ?
C12 C17 H17A . . 120.1 ?
C16 C17 H17A . . 120.1 ?
C19 C18 C23 . . 122.60(14) ?
C19 C18 N3 . . 119.03(14) ?
C23 C18 N3 . . 118.19(14) ?
C20 C19 C18 . . 117.23(15) ?
C20 C19 C24 . . 121.14(15) ?
C18 C19 C24 . . 121.40(14) ?
C21 C20 C19 . . 121.27(15) ?
C21 C20 H20A . . 119.4 ?
C19 C20 H20A . . 119.4 ?
C22 C21 C20 . . 120.15(15) ?
C22 C21 H21A . . 119.9 ?
C20 C21 H21A . . 119.9 ?
C21 C22 C23 . . 120.86(15) ?
C21 C22 H22A . . 119.6 ?
C23 C22 H22A . . 119.6 ?
C22 C23 C18 . . 117.87(15) ?
C22 C23 C27 . . 121.38(15) ?
C18 C23 C27 . . 120.71(14) ?
C19 C24 C25 . . 109.39(14) ?
C19 C24 C26 . . 113.12(15) ?
C25 C24 C26 . . 111.28(15) ?
C19 C24 H24A . . 107.6 ?
C25 C24 H24A . . 107.6 ?
C26 C24 H24A . . 107.6 ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C24 C26 H26A . . 109.5 ?
C24 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C24 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C28 C27 C23 . . 109.70(16) ?
C28 C27 C29 . . 110.5(2) ?
C23 C27 C29 . . 113.57(16) ?
C28 C27 H27A . . 107.6 ?
C23 C27 H27A . . 107.6 ?
C29 C27 H27A . . 107.6 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C27 C29 H29A . . 109.5 ?
C27 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C27 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
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
O C1 . 1.245(2) ?
N1 C1 . 1.378(2) ?
N1 N2 . 1.402(2) ?
N1 C5 . 1.421(2) ?
N2 C3 . 1.304(2) ?
N3 C11 . 1.327(2) ?
N3 C18 . 1.440(2) ?
N3 H3A . 0.80(2) ?
C1 C2 . 1.451(2) ?
C2 C11 . 1.395(2) ?
C2 C3 . 1.435(2) ?
C3 C4 . 1.501(2) ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C5 C6 . 1.387(3) ?
C5 C10 . 1.393(2) ?
C6 C7 . 1.397(2) ?
C6 H6A . 0.9500 ?
C7 C8 . 1.390(3) ?
C7 H7A . 0.9500 ?
C8 C9 . 1.382(3) ?
C8 H8A . 0.9500 ?
C9 C10 . 1.392(3) ?
C9 H9A . 0.9500 ?
C10 H10A . 0.9500 ?
C11 C12 . 1.492(2) ?
C12 C13 . 1.390(2) ?
C12 C17 . 1.391(2) ?
C13 C14 . 1.393(2) ?
C13 H13A . 0.9500 ?
C14 C15 . 1.375(3) ?
C14 H14A . 0.9500 ?
C15 C16 . 1.386(3) ?
C15 H15A . 0.9500 ?
C16 C17 . 1.390(3) ?
C16 H16A . 0.9500 ?
C17 H17A . 0.9500 ?
C18 C19 . 1.404(2) ?
C18 C23 . 1.400(2) ?
C19 C20 . 1.393(2) ?
C19 C24 . 1.520(2) ?
C20 C21 . 1.389(3) ?
C20 H20A . 0.9500 ?
C21 C22 . 1.384(2) ?
C21 H21A . 0.9500 ?
C22 C23 . 1.392(2) ?
C22 H22A . 0.9500 ?
C23 C27 . 1.528(2) ?
C24 C25 . 1.536(2) ?
C24 C26 . 1.534(2) ?
C24 H24A . 1.0000 ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C27 C28 . 1.531(3) ?
C27 C29 . 1.529(3) ?
C27 H27A . 1.0000 ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
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
N3 H3A O . 0.80(2) 1.95(2) 2.6734(17) 149(3)
C9 H9A Cg1 2_765 0.95 2.73 3.601(2) 153
C14 H14A Cg2 3_465 0.96 2.76 3.467(2) 132
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
C1 N1 N2 C3 . . . . 0.44(16) ?
C5 N1 N2 C3 . . . . 179.29(13) ?
N2 N1 C1 O . . . . -178.34(15) ?
C5 N1 C1 O . . . . 2.9(2) ?
N2 N1 C1 C2 . . . . 0.69(15) ?
C5 N1 C1 C2 . . . . -178.02(13) ?
O C1 C2 C11 . . . . 0.8(2) ?
N1 C1 C2 C11 . . . . -178.21(14) ?
O C1 C2 C3 . . . . 177.56(16) ?
N1 C1 C2 C3 . . . . -1.45(16) ?
N1 N2 C3 C2 . . . . -1.44(17) ?
N1 N2 C3 C4 . . . . 174.25(14) ?
C11 C2 C3 N2 . . . . 178.08(16) ?
C1 C2 C3 N2 . . . . 1.86(18) ?
C11 C2 C3 C4 . . . . 2.9(3) ?
C1 C2 C3 C4 . . . . -173.31(15) ?
C1 N1 C5 C6 . . . . -21.9(2) ?
N2 N1 C5 C6 . . . . 159.49(14) ?
C1 N1 C5 C10 . . . . 158.71(16) ?
N2 N1 C5 C10 . . . . -19.9(2) ?
C10 C5 C6 C7 . . . . 0.7(3) ?
N1 C5 C6 C7 . . . . -178.67(15) ?
C5 C6 C7 C8 . . . . 0.5(3) ?
C6 C7 C8 C9 . . . . -1.4(3) ?
C7 C8 C9 C10 . . . . 1.2(3) ?
C8 C9 C10 C5 . . . . 0.0(3) ?
C6 C5 C10 C9 . . . . -1.0(2) ?
N1 C5 C10 C9 . . . . 178.42(15) ?
C18 N3 C11 C2 . . . . -170.51(14) ?
C18 N3 C11 C12 . . . . 11.8(2) ?
C3 C2 C11 N3 . . . . -173.95(17) ?
C1 C2 C11 N3 . . . . 1.8(2) ?
C3 C2 C11 C12 . . . . 3.7(3) ?
C1 C2 C11 C12 . . . . 179.36(13) ?
N3 C11 C12 C13 . . . . -116.23(18) ?
C2 C11 C12 C13 . . . . 66.2(2) ?
N3 C11 C12 C17 . . . . 65.8(2) ?
C2 C11 C12 C17 . . . . -111.77(19) ?
C17 C12 C13 C14 . . . . 0.8(3) ?
C11 C12 C13 C14 . . . . -177.13(17) ?
C12 C13 C14 C15 . . . . 0.1(3) ?
C13 C14 C15 C16 . . . . -0.4(3) ?
C14 C15 C16 C17 . . . . -0.3(3) ?
C13 C12 C17 C16 . . . . -1.5(3) ?
C11 C12 C17 C16 . . . . 176.53(18) ?
C15 C16 C17 C12 . . . . 1.2(3) ?
C11 N3 C18 C19 . . . . 72.6(2) ?
C11 N3 C18 C23 . . . . -112.15(18) ?
C23 C18 C19 C20 . . . . 1.2(2) ?
N3 C18 C19 C20 . . . . 176.16(14) ?
C23 C18 C19 C24 . . . . -173.31(14) ?
N3 C18 C19 C24 . . . . 1.7(2) ?
C18 C19 C20 C21 . . . . -1.2(2) ?
C24 C19 C20 C21 . . . . 173.28(14) ?
C19 C20 C21 C22 . . . . 0.5(2) ?
C20 C21 C22 C23 . . . . 0.4(2) ?
C21 C22 C23 C18 . . . . -0.4(2) ?
C21 C22 C23 C27 . . . . -178.27(15) ?
C19 C18 C23 C22 . . . . -0.4(2) ?
N3 C18 C23 C22 . . . . -175.40(14) ?
C19 C18 C23 C27 . . . . 177.48(15) ?
N3 C18 C23 C27 . . . . 2.5(2) ?
C20 C19 C24 C25 . . . . -90.19(18) ?
C18 C19 C24 C25 . . . . 84.08(19) ?
C20 C19 C24 C26 . . . . 34.5(2) ?
C18 C19 C24 C26 . . . . -151.26(16) ?
C22 C23 C27 C28 . . . . 89.8(2) ?
C18 C23 C27 C28 . . . . -88.0(2) ?
C22 C23 C27 C29 . . . . -34.4(2) ?
C18 C23 C27 C29 . . . . 147.85(19) ?
loop_
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1 ChemSpider 30656499
