#------------------------------------------------------------------------------
#$Date: 2017-10-13 12:31:46 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/03/2230375.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_2230375
loop_
_publ_author_name
'Fun, Hoong-Kun'
'Hemamalini, Madhukar'
'Vijesh, A. M.'
'Isloor, A. M.'
'Malladi, Shridhar'
_publ_section_title
;
 Diethyl
 4-[2-(4-methoxyphenyl)-1H-pyrazol-3-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
;
_journal_coeditor_code           IS2709
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1417
_journal_page_last               o1418
_journal_paper_doi               10.1107/S1600536811017600
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H27 N3 O5'
_chemical_formula_moiety         'C23 H27 N3 O5'
_chemical_formula_sum            'C23 H27 N3 O5'
_chemical_formula_weight         425.48
_chemical_name_systematic
;
Diethyl 4-[2-(4-methoxyphenyl)-1H-pyrazol-3-yl]-2,6-dimethyl-
1,4-dihydropyridine-3,5-dicarboxylate
;
_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                94.4250(10)
_cell_angle_beta                 99.1910(10)
_cell_angle_gamma                92.9920(10)
_cell_formula_units_Z            2
_cell_length_a                   8.58000(10)
_cell_length_b                   11.12860(10)
_cell_length_c                   11.49960(10)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.92
_cell_measurement_theta_min      2.41
_cell_volume                     1078.368(19)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       'φ and ω'
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28279
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9801
_exptl_absorpt_correction_T_min  0.9648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         7437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0460
_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)+(0.0684P)²+0.3274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                5974
_reflns_number_total             7437
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            is2709.cif
_cod_data_source_block           I
_cod_original_cell_volume        1078.368(18)
_cod_database_code               2230375
_cod_database_fobs_code          2230375
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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.16548(9) 0.44561(8) 0.87653(7) 0.02135(17) Uani d . 1 1 . .
O O2 0.38602(9) 0.35073(8) 0.93477(7) 0.01969(16) Uani d . 1 1 . .
O O3 0.47154(11) 0.01240(8) 0.66212(9) 0.0295(2) Uani d . 1 1 . .
O O4 0.25759(10) -0.00120(7) 0.52149(7) 0.02201(17) Uani d . 1 1 . .
O O5 0.90976(11) 0.04691(9) 1.17677(8) 0.0292(2) Uani d . 1 1 . .
N N1 0.25821(10) 0.36906(8) 0.52613(8) 0.01673(17) Uani d . 1 1 . .
N N2 0.83784(11) 0.41106(8) 0.76648(8) 0.01671(17) Uani d . 1 1 . .
N N3 0.77514(11) 0.47186(9) 0.67396(8) 0.01983(18) Uani d . 1 1 . .
C C1 0.29133(12) 0.24919(10) 0.50498(9) 0.01684(19) Uani d . 1 1 . .
C C2 0.36451(12) 0.19308(9) 0.59735(9) 0.01576(18) Uani d . 1 1 . .
C C3 0.43164(11) 0.26769(9) 0.71308(9) 0.01462(18) Uani d . 1 1 . .
H H3A 0.4394 0.2133 0.7788 0.018 Uiso calc R 1 1 . .
C C4 0.31145(12) 0.36043(9) 0.73257(9) 0.01510(18) Uani d . 1 1 . .
C C5 0.24375(12) 0.41694(9) 0.63803(9) 0.01594(18) Uani d . 1 1 . .
C C6 0.15830(13) 0.53096(10) 0.64023(10) 0.0202(2) Uani d . 1 1 . .
H H6A 0.1846 0.5744 0.7190 0.030 Uiso calc R 1 1 . .
H H6B 0.0439 0.5110 0.6218 0.030 Uiso calc R 1 1 . .
H H6C 0.1905 0.5820 0.5813 0.030 Uiso calc R 1 1 . .
C C7 0.23910(14) 0.19722(11) 0.37946(9) 0.0223(2) Uani d . 1 1 . .
H H7A 0.3043 0.1305 0.3620 0.033 Uiso calc R 1 1 . .
H H7B 0.2510 0.2600 0.3257 0.033 Uiso calc R 1 1 . .
H H7C 0.1279 0.1672 0.3687 0.033 Uiso calc R 1 1 . .
C C8 0.37462(13) 0.06117(10) 0.59670(9) 0.01829(19) Uani d . 1 1 . .
C C9 0.25093(15) -0.13152(10) 0.52548(11) 0.0248(2) Uani d . 1 1 . .
H H9A 0.2395 -0.1533 0.6057 0.030 Uiso calc R 1 1 . .
H H9B 0.3485 -0.1647 0.5043 0.030 Uiso calc R 1 1 . .
C C10 0.10914(15) -0.18010(11) 0.43720(11) 0.0263(2) Uani d . 1 1 . .
H H10A 0.0967 -0.2680 0.4382 0.039 Uiso calc R 1 1 . .
H H10B 0.1238 -0.1600 0.3580 0.039 Uiso calc R 1 1 . .
H H10C 0.0143 -0.1440 0.4578 0.039 Uiso calc R 1 1 . .
C C11 0.27844(12) 0.39157(9) 0.85152(9) 0.01611(18) Uani d . 1 1 . .
C C12 0.36198(14) 0.37357(12) 1.05686(10) 0.0241(2) Uani d . 1 1 . .
H H12A 0.2559 0.3404 1.0665 0.029 Uiso calc R 1 1 . .
H H12B 0.3706 0.4614 1.0804 0.029 Uiso calc R 1 1 . .
C C13 0.48935(16) 0.31170(14) 1.13135(11) 0.0306(3) Uani d . 1 1 . .
H H13A 0.4835 0.3301 1.2152 0.046 Uiso calc R 1 1 . .
H H13B 0.5933 0.3406 1.1158 0.046 Uiso calc R 1 1 . .
H H13C 0.4741 0.2242 1.1115 0.046 Uiso calc R 1 1 . .
C C14 0.62754(12) 0.42337(10) 0.64436(10) 0.0191(2) Uani d . 1 1 . .
H H14A 0.5534 0.4484 0.5818 0.023 Uiso calc R 1 1 . .
C C15 0.59282(12) 0.33141(9) 0.71527(9) 0.01463(18) Uani d . 1 1 . .
C C16 0.73356(12) 0.32572(9) 0.79400(9) 0.01473(18) Uani d . 1 1 . .
C C17 0.77961(12) 0.25038(9) 0.89185(9) 0.01571(18) Uani d . 1 1 . .
C C18 0.87821(13) 0.29968(10) 0.99559(9) 0.01787(19) Uani d . 1 1 . .
H H18A 0.9163 0.3820 1.0023 0.021 Uiso calc R 1 1 . .
C C19 0.92046(13) 0.22914(11) 1.08843(9) 0.0211(2) Uani d . 1 1 . .
H H19A 0.9872 0.2634 1.1583 0.025 Uiso calc R 1 1 . .
C C20 0.86537(13) 0.10797(11) 1.07957(10) 0.0216(2) Uani d . 1 1 . .
C C21 0.77058(14) 0.05728(11) 0.97597(10) 0.0229(2) Uani d . 1 1 . .
H H21A 0.7349 -0.0256 0.9687 0.027 Uiso calc R 1 1 . .
C C22 0.72820(13) 0.12868(10) 0.88280(10) 0.0202(2) Uani d . 1 1 . .
H H22A 0.6634 0.0938 0.8123 0.024 Uiso calc R 1 1 . .
C C23 0.85276(17) -0.07678(13) 1.16952(13) 0.0332(3) Uani d . 1 1 . .
H H23A 0.8849 -0.1095 1.2458 0.050 Uiso calc R 1 1 . .
H H23B 0.8972 -0.1230 1.1081 0.050 Uiso calc R 1 1 . .
H H23C 0.7371 -0.0827 1.1497 0.050 Uiso calc R 1 1 . .
H H1N2 0.941(2) 0.4250(14) 0.7995(14) 0.027(4) Uiso d . 1 1 . .
H H1N1 0.218(2) 0.4093(15) 0.4667(15) 0.031(4) Uiso d . 1 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
C11 O2 C12 . . 116.61(8) ?
C8 O4 C9 . . 115.93(9) ?
C20 O5 C23 . . 116.58(10) ?
C5 N1 C1 . . 121.27(9) ?
C5 N1 H1N1 . . 116.6(11) ?
C1 N1 H1N1 . . 119.6(11) ?
N3 N2 C16 . . 112.67(8) ?
N3 N2 H1N2 . . 120.6(10) ?
C16 N2 H1N2 . . 126.6(10) ?
C14 N3 N2 . . 103.98(8) ?
C2 C1 N1 . . 117.80(9) ?
C2 C1 C7 . . 127.83(10) ?
N1 C1 C7 . . 114.37(9) ?
C1 C2 C8 . . 124.03(9) ?
C1 C2 C3 . . 119.30(9) ?
C8 C2 C3 . . 116.54(8) ?
C15 C3 C2 . . 114.71(8) ?
C15 C3 C4 . . 109.82(8) ?
C2 C3 C4 . . 106.30(8) ?
C15 C3 H3A . . 108.6 ?
C2 C3 H3A . . 108.6 ?
C4 C3 H3A . . 108.6 ?
C5 C4 C11 . . 121.66(9) ?
C5 C4 C3 . . 118.34(9) ?
C11 C4 C3 . . 119.91(8) ?
C4 C5 N1 . . 118.28(9) ?
C4 C5 C6 . . 127.35(10) ?
N1 C5 C6 . . 114.32(9) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C1 C7 H7A . . 109.5 ?
C1 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C1 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
O3 C8 O4 . . 122.38(10) ?
O3 C8 C2 . . 124.30(10) ?
O4 C8 C2 . . 113.15(9) ?
O4 C9 C10 . . 106.00(9) ?
O4 C9 H9A . . 110.5 ?
C10 C9 H9A . . 110.5 ?
O4 C9 H9B . . 110.5 ?
C10 C9 H9B . . 110.5 ?
H9A C9 H9B . . 108.7 ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
O1 C11 O2 . . 121.98(10) ?
O1 C11 C4 . . 126.11(9) ?
O2 C11 C4 . . 111.89(9) ?
O2 C12 C13 . . 106.44(10) ?
O2 C12 H12A . . 110.4 ?
C13 C12 H12A . . 110.4 ?
O2 C12 H12B . . 110.4 ?
C13 C12 H12B . . 110.4 ?
H12A C12 H12B . . 108.6 ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
N3 C14 C15 . . 113.01(9) ?
N3 C14 H14A . . 123.5 ?
C15 C14 H14A . . 123.5 ?
C16 C15 C14 . . 103.80(9) ?
C16 C15 C3 . . 129.74(9) ?
C14 C15 C3 . . 126.03(9) ?
N2 C16 C15 . . 106.53(9) ?
N2 C16 C17 . . 120.75(9) ?
C15 C16 C17 . . 132.71(9) ?
C22 C17 C18 . . 118.77(9) ?
C22 C17 C16 . . 120.81(9) ?
C18 C17 C16 . . 120.41(9) ?
C19 C18 C17 . . 120.51(10) ?
C19 C18 H18A . . 119.7 ?
C17 C18 H18A . . 119.7 ?
C18 C19 C20 . . 120.28(10) ?
C18 C19 H19A . . 119.9 ?
C20 C19 H19A . . 119.9 ?
O5 C20 C21 . . 124.32(11) ?
O5 C20 C19 . . 115.95(10) ?
C21 C20 C19 . . 119.73(10) ?
C20 C21 C22 . . 119.77(10) ?
C20 C21 H21A . . 120.1 ?
C22 C21 H21A . . 120.1 ?
C17 C22 C21 . . 120.91(10) ?
C17 C22 H22A . . 119.5 ?
C21 C22 H22A . . 119.5 ?
O5 C23 H23A . . 109.5 ?
O5 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
O5 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 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
O1 C11 . 1.2275(13) ?
O2 C11 . 1.3430(12) ?
O2 C12 . 1.4565(13) ?
O3 C8 . 1.2093(13) ?
O4 C8 . 1.3398(13) ?
O4 C9 . 1.4530(14) ?
O5 C20 . 1.3655(13) ?
O5 C23 . 1.4282(17) ?
N1 C5 . 1.3810(14) ?
N1 C1 . 1.3896(14) ?
N1 H1N1 . 0.880(17) ?
N2 N3 . 1.3584(12) ?
N2 C16 . 1.3604(13) ?
N2 H1N2 . 0.906(17) ?
N3 C14 . 1.3317(14) ?
C1 C2 . 1.3574(14) ?
C1 C7 . 1.5021(15) ?
C2 C8 . 1.4746(14) ?
C2 C3 . 1.5254(14) ?
C3 C15 . 1.5165(14) ?
C3 C4 . 1.5258(14) ?
C3 H3A . 1.0000 ?
C4 C5 . 1.3627(13) ?
C4 C11 . 1.4602(14) ?
C5 C6 . 1.4988(15) ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C9 C10 . 1.5017(17) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C12 C13 . 1.5075(17) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C14 C15 . 1.4056(14) ?
C14 H14A . 0.9500 ?
C15 C16 . 1.3963(14) ?
C16 C17 . 1.4708(13) ?
C17 C22 . 1.3931(15) ?
C17 C18 . 1.4029(14) ?
C18 C19 . 1.3867(14) ?
C18 H18A . 0.9500 ?
C19 C20 . 1.3960(17) ?
C19 H19A . 0.9500 ?
C20 C21 . 1.3921(16) ?
C21 C22 . 1.3959(14) ?
C21 H21A . 0.9500 ?
C22 H22A . 0.9500 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 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
_geom_hbond_publ_flag
N2 H1N2 O1 1_655 0.906(17) 1.981(17) 2.8858(12) 176.3(14) yes
N1 H1N1 N3 2_666 0.880(17) 2.173(17) 2.9969(13) 155.7(16) yes
C6 H6B N3 1_455 0.98 2.50 3.4076(15) 154 yes
C7 H7A O3 2_656 0.98 2.59 3.5561(15) 167 yes
C14 H14A N1 . 0.95 2.60 3.2484(14) 126 yes
C18 H18A O1 2_667 0.95 2.48 3.1594(14) 128 yes
C22 H22A O3 . 0.95 2.28 3.2210(15) 170 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
C16 N2 N3 C14 . . . . 0.59(12) ?
C5 N1 C1 C2 . . . . -23.57(14) ?
C5 N1 C1 C7 . . . . 156.10(10) ?
N1 C1 C2 C8 . . . . 165.32(10) ?
C7 C1 C2 C8 . . . . -14.30(17) ?
N1 C1 C2 C3 . . . . -10.26(14) ?
C7 C1 C2 C3 . . . . 170.12(10) ?
C1 C2 C3 C15 . . . . -81.50(12) ?
C8 C2 C3 C15 . . . . 102.59(10) ?
C1 C2 C3 C4 . . . . 40.06(12) ?
C8 C2 C3 C4 . . . . -135.85(9) ?
C15 C3 C4 C5 . . . . 82.46(11) ?
C2 C3 C4 C5 . . . . -42.18(12) ?
C15 C3 C4 C11 . . . . -94.07(11) ?
C2 C3 C4 C11 . . . . 141.30(9) ?
C11 C4 C5 N1 . . . . -168.89(9) ?
C3 C4 C5 N1 . . . . 14.65(14) ?
C11 C4 C5 C6 . . . . 13.84(16) ?
C3 C4 C5 C6 . . . . -162.62(10) ?
C1 N1 C5 C4 . . . . 21.24(14) ?
C1 N1 C5 C6 . . . . -161.14(9) ?
C9 O4 C8 O3 . . . . 1.75(17) ?
C9 O4 C8 C2 . . . . -173.77(9) ?
C1 C2 C8 O3 . . . . 159.34(12) ?
C3 C2 C8 O3 . . . . -24.97(16) ?
C1 C2 C8 O4 . . . . -25.24(15) ?
C3 C2 C8 O4 . . . . 150.45(9) ?
C8 O4 C9 C10 . . . . 178.33(10) ?
C12 O2 C11 O1 . . . . 0.11(15) ?
C12 O2 C11 C4 . . . . -178.22(9) ?
C5 C4 C11 O1 . . . . 18.49(17) ?
C3 C4 C11 O1 . . . . -165.10(10) ?
C5 C4 C11 O2 . . . . -163.27(9) ?
C3 C4 C11 O2 . . . . 13.14(13) ?
C11 O2 C12 C13 . . . . 175.86(10) ?
N2 N3 C14 C15 . . . . -0.41(13) ?
N3 C14 C15 C16 . . . . 0.10(13) ?
N3 C14 C15 C3 . . . . 173.13(10) ?
C2 C3 C15 C16 . . . . -124.23(11) ?
C4 C3 C15 C16 . . . . 116.16(11) ?
C2 C3 C15 C14 . . . . 64.59(14) ?
C4 C3 C15 C14 . . . . -55.03(13) ?
N3 N2 C16 C15 . . . . -0.54(12) ?
N3 N2 C16 C17 . . . . -179.99(9) ?
C14 C15 C16 N2 . . . . 0.26(11) ?
C3 C15 C16 N2 . . . . -172.41(10) ?
C14 C15 C16 C17 . . . . 179.61(11) ?
C3 C15 C16 C17 . . . . 6.94(19) ?
N2 C16 C17 C22 . . . . -141.80(11) ?
C15 C16 C17 C22 . . . . 38.92(17) ?
N2 C16 C17 C18 . . . . 37.31(15) ?
C15 C16 C17 C18 . . . . -141.96(12) ?
C22 C17 C18 C19 . . . . -1.53(16) ?
C16 C17 C18 C19 . . . . 179.34(10) ?
C17 C18 C19 C20 . . . . 0.08(17) ?
C23 O5 C20 C21 . . . . -0.38(18) ?
C23 O5 C20 C19 . . . . 179.30(11) ?
C18 C19 C20 O5 . . . . -178.22(10) ?
C18 C19 C20 C21 . . . . 1.47(18) ?
O5 C20 C21 C22 . . . . 178.13(11) ?
C19 C20 C21 C22 . . . . -1.54(18) ?
C18 C17 C22 C21 . . . . 1.46(17) ?
C16 C17 C22 C21 . . . . -179.41(10) ?
C20 C21 C22 C17 . . . . 0.06(18) ?
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1 ChemSpider 28485094
