#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/41/2014147.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_2014147
loop_
_publ_author_name
'S̨engül, Abdurrahman'
'Karadayı, Nevzat'
_publ_section_title
;4-[N,N-Bis(2-hydroxyimino-2-phenylethyl)amino]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
 monohydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o539
_journal_page_last               o541
_journal_paper_doi               10.1107/S0108270104012314
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C27 H27 N5 O3 , H2 O'
_chemical_formula_moiety         'C27 H27 N5 O3 , H2 O'
_chemical_formula_sum            'C27 H29 N5 O4'
_chemical_formula_weight         487.55
_chemical_name_systematic
;
4-[N,N-Bis(2-hydroxyimino-2-phenylethyl)amino]-2,3-dimethyl-2-phenyl-
2,3-dihydropyrazol-3-one monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.05(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.385(6)
_cell_length_b                   18.024(4)
_cell_length_c                   14.229(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.75
_cell_volume                     2604.7(19)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and PLUTON (Spek, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4862
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0636P)²+0.8613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                2956
_reflns_number_total             4592
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fr1488.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2604.6(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014147
_cod_database_fobs_code          2014147
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1 0.79733(16) 0.51577(9) 0.65611(14) 0.0607(5) Uani d . 1 . . O
O2 0.8724(2) 0.62651(11) 0.46281(16) 0.0762(6) Uani d . 1 . . O
H2A 0.9457 0.6203 0.4510 0.114 Uiso calc R 1 . . H
O3 0.37695(18) 0.55068(11) 0.48587(16) 0.0771(6) Uani d . 1 . . O
H3A 0.3248 0.5310 0.4417 0.116 Uiso calc R 1 . . H
O4 0.9227(2) 0.38534(12) 0.62181(18) 0.0665(6) Uani d . 1 . . O
N1 0.95406(19) 0.59910(11) 0.73126(16) 0.0521(5) Uani d . 1 . . N
N2 0.96913(19) 0.67647(11) 0.73522(16) 0.0531(5) Uani d . 1 . . N
N3 0.63728(18) 0.66453(11) 0.59783(14) 0.0460(5) Uani d . 1 . . N
N4 0.8328(2) 0.70004(13) 0.44280(17) 0.0641(6) Uani d . 1 . . N
N5 0.3219(2) 0.61558(12) 0.51331(18) 0.0591(6) Uani d . 1 . . N
C1 0.7660(2) 0.65145(13) 0.65488(17) 0.0437(6) Uani d . 1 . . C
C2 0.8315(2) 0.58191(13) 0.67607(18) 0.0459(6) Uani d . 1 . . C
C3 1.0674(2) 0.55223(13) 0.74864(19) 0.0486(6) Uani d . 1 . . C
C4 1.1043(3) 0.51588(17) 0.8343(2) 0.0728(9) Uani d . 1 . . C
H4A 1.0554 0.5211 0.8817 0.087 Uiso calc R 1 . . H
C5 1.2172(4) 0.47049(19) 0.8501(3) 0.0935(12) Uani d . 1 . . C
H5A 1.2435 0.4451 0.9079 0.112 Uiso calc R 1 . . H
C6 1.2864(3) 0.46445(19) 0.7807(4) 0.0964(14) Uani d . 1 . . C
H6A 1.3611 0.4346 0.7915 0.116 Uiso calc R 1 . . H
C7 1.2513(3) 0.5003(2) 0.6950(4) 0.0928(12) Uani d . 1 . . C
H7A 1.3010 0.4950 0.6481 0.111 Uiso calc R 1 . . H
C8 1.1404(3) 0.54478(17) 0.6789(2) 0.0682(8) Uani d . 1 . . C
H8A 1.1151 0.5697 0.6207 0.082 Uiso calc R 1 . . H
C9 1.0771(3) 0.70939(17) 0.8032(2) 0.0760(9) Uani d . 1 . . C
H9A 1.1471 0.6739 0.8198 0.114 Uiso calc R 1 . . H
H9B 1.0474 0.7239 0.8600 0.114 Uiso calc R 1 . . H
H9C 1.1086 0.7522 0.7748 0.114 Uiso calc R 1 . . H
C10 0.8519(2) 0.70648(13) 0.69319(17) 0.0475(6) Uani d . 1 . . C
C11 0.8297(3) 0.78829(14) 0.6921(2) 0.0638(8) Uani d . 1 . . C
H11A 0.8475 0.8067 0.7569 0.096 Uiso calc R 1 . . H
H11B 0.7399 0.7988 0.6621 0.096 Uiso calc R 1 . . H
H11C 0.8874 0.8120 0.6568 0.096 Uiso calc R 1 . . H
C12 0.6340(3) 0.65588(16) 0.49395(18) 0.0552(7) Uani d . 1 . . C
H12A 0.5441 0.6606 0.4582 0.066 Uiso calc R 1 . . H
H12B 0.6653 0.6068 0.4820 0.066 Uiso calc R 1 . . H
C13 0.7183(3) 0.71329(15) 0.45984(18) 0.0548(7) Uani d . 1 . . C
C14 0.6711(3) 0.79160(16) 0.44144(18) 0.0588(7) Uani d . 1 . . C
C15 0.5494(3) 0.81370(19) 0.4557(2) 0.0779(9) Uani d . 1 . . C
H15A 0.4959 0.7796 0.4781 0.093 Uiso calc R 1 . . H
C16 0.5054(4) 0.8863(2) 0.4369(3) 0.0940(11) Uani d . 1 . . C
H16A 0.4230 0.9000 0.4471 0.113 Uiso calc R 1 . . H
C17 0.5814(4) 0.9374(2) 0.4038(2) 0.0881(11) Uani d . 1 . . C
H17A 0.5512 0.9856 0.3908 0.106 Uiso calc R 1 . . H
C18 0.7034(4) 0.91686(19) 0.3897(2) 0.0839(10) Uani d . 1 . . C
H18A 0.7563 0.9515 0.3674 0.101 Uiso calc R 1 . . H
C19 0.7477(3) 0.84501(18) 0.4087(2) 0.0707(8) Uani d . 1 . . C
H19A 0.8307 0.8321 0.3992 0.085 Uiso calc R 1 . . H
C20 0.5344(2) 0.62061(15) 0.6297(2) 0.0530(6) Uani d . 1 . . C
H20A 0.5462 0.6238 0.6990 0.064 Uiso calc R 1 . . H
H20B 0.5421 0.5689 0.6126 0.064 Uiso calc R 1 . . H
C21 0.3990(2) 0.64947(14) 0.58272(19) 0.0505(6) Uani d . 1 . . C
C22 0.3499(3) 0.72072(15) 0.61589(19) 0.0531(6) Uani d . 1 . . C
C23 0.2294(4) 0.7503(2) 0.5720(3) 0.0906(11) Uani d . 1 . . C
H23A 0.1772 0.7251 0.5208 0.109 Uiso calc R 1 . . H
C24 0.1851(4) 0.8167(2) 0.6028(3) 0.1092(14) Uani d . 1 . . C
H24A 0.1038 0.8356 0.5722 0.131 Uiso calc R 1 . . H
C25 0.2601(4) 0.8548(2) 0.6781(3) 0.0938(12) Uani d . 1 . . C
H25A 0.2309 0.8996 0.6984 0.113 Uiso calc R 1 . . H
C26 0.3784(4) 0.8257(2) 0.7226(3) 0.0947(11) Uani d . 1 . . C
H26A 0.4296 0.8507 0.7744 0.114 Uiso calc R 1 . . H
C27 0.4228(3) 0.76018(19) 0.6920(2) 0.0811(10) Uani d . 1 . . C
H27A 0.5041 0.7418 0.7233 0.097 Uiso calc R 1 . . H
H4C 0.908(4) 0.427(2) 0.647(3) 0.110(14) Uiso d . 1 . . H
H4B 0.842(4) 0.380(2) 0.571(3) 0.105(12) Uiso d . 1 . . H
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
_geom_angle_publ_flag
N4 O2 H2A 109.5 ?
N5 O3 H3A 109.5 ?
H4C O4 H4B 101(3) ?
C2 N1 N2 109.08(18) ?
C2 N1 C3 126.4(2) ?
N2 N1 C3 120.00(19) ?
C10 N2 N1 107.28(19) ?
C10 N2 C9 129.2(2) ?
N1 N2 C9 119.9(2) yes
C1 N3 C20 112.83(19) ?
C1 N3 C12 111.90(19) yes
C20 N3 C12 112.5(2) ?
C13 N4 O2 112.4(2) yes
C21 N5 O3 112.8(2) yes
C10 C1 C2 108.0(2) ?
C10 C1 N3 124.1(2) ?
C2 C1 N3 127.7(2) ?
O1 C2 N1 121.5(2) yes
O1 C2 C1 133.1(2) ?
N1 C2 C1 105.3(2) ?
C4 C3 C8 120.2(3) ?
C4 C3 N1 120.4(3) ?
C8 C3 N1 119.4(2) ?
C3 C4 C5 119.4(3) ?
C3 C4 H4A 120.3 ?
C5 C4 H4A 120.3 ?
C6 C5 C4 119.0(3) ?
C6 C5 H5A 120.5 ?
C4 C5 H5A 120.5 ?
C5 C6 C7 122.5(4) ?
C5 C6 H6A 118.8 ?
C7 C6 H6A 118.8 ?
C6 C7 C8 118.8(4) ?
C6 C7 H7A 120.6 ?
C8 C7 H7A 120.6 ?
C3 C8 C7 120.2(3) ?
C3 C8 H8A 119.9 ?
C7 C8 H8A 119.9 ?
N2 C9 H9A 109.5 ?
N2 C9 H9B 109.5 ?
H9A C9 H9B 109.5 ?
N2 C9 H9C 109.5 ?
H9A C9 H9C 109.5 ?
H9B C9 H9C 109.5 ?
N2 C10 C1 109.8(2) ?
N2 C10 C11 121.5(2) ?
C1 C10 C11 128.7(2) ?
C10 C11 H11A 109.5 ?
C10 C11 H11B 109.5 ?
H11A C11 H11B 109.5 ?
C10 C11 H11C 109.5 ?
H11A C11 H11C 109.5 ?
H11B C11 H11C 109.5 ?
N3 C12 C13 110.9(2) yes
N3 C12 H12A 109.4 ?
C13 C12 H12A 109.5 ?
N3 C12 H12B 109.5 ?
C13 C12 H12B 109.5 ?
H12A C12 H12B 108.0 ?
N4 C13 C14 115.1(3) ?
N4 C13 C12 124.0(3) ?
C14 C13 C12 121.0(2) ?
C15 C14 C19 117.1(3) ?
C15 C14 C13 121.5(3) ?
C19 C14 C13 121.5(3) ?
C14 C15 C16 121.1(3) ?
C14 C15 H15A 119.4 ?
C16 C15 H15A 119.4 ?
C17 C16 C15 120.7(3) ?
C17 C16 H16A 119.6 ?
C15 C16 H16A 119.6 ?
C16 C17 C18 119.3(3) ?
C16 C17 H17A 120.4 ?
C18 C17 H17A 120.4 ?
C17 C18 C19 120.2(4) ?
C17 C18 H18A 119.9 ?
C19 C18 H18A 119.9 ?
C18 C19 C14 121.6(3) ?
C18 C19 H19A 119.2 ?
C14 C19 H19A 119.2 ?
N3 C20 C21 110.2(2) ?
N3 C20 H20A 109.6 ?
C21 C20 H20A 109.6 ?
N3 C20 H20B 109.6 ?
C21 C20 H20B 109.6 ?
H20A C20 H20B 108.1 ?
N5 C21 C22 116.8(2) ?
N5 C21 C20 123.1(2) ?
C22 C21 C20 120.1(2) ?
C27 C22 C23 116.8(3) ?
C27 C22 C21 121.5(3) ?
C23 C22 C21 121.6(3) ?
C22 C23 C24 121.2(3) ?
C22 C23 H23A 119.4 ?
C24 C23 H23A 119.4 ?
C25 C24 C23 120.6(4) ?
C25 C24 H24A 119.7 ?
C23 C24 H24A 119.7 ?
C26 C25 C24 118.7(3) ?
C26 C25 H25A 120.6 ?
C24 C25 H25A 120.6 ?
C25 C26 C27 120.9(4) ?
C25 C26 H26A 119.6 ?
C27 C26 H26A 119.6 ?
C26 C27 C22 121.8(3) ?
C26 C27 H27A 119.1 ?
C22 C27 H27A 119.1 ?
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 C2 . 1.259(3) yes
O2 N4 . 1.399(3) ?
O2 H2A . 0.8200 ?
O3 N5 . 1.393(3) yes
O3 H3A . 0.8200 ?
O4 H4C . 0.86(4) ?
O4 H4B . 0.99(4) ?
N1 C2 . 1.384(3) yes
N1 N2 . 1.403(3) yes
N1 C3 . 1.428(3) yes
N2 C10 . 1.352(3) ?
N2 C9 . 1.446(3) yes
N3 C1 . 1.431(3) ?
N3 C20 . 1.475(3) yes
N3 C12 . 1.480(3) yes
N4 C13 . 1.285(3) yes
N5 C21 . 1.288(3) yes
C1 C10 . 1.369(3) ?
C1 C2 . 1.428(3) ?
C3 C4 . 1.366(4) ?
C3 C8 . 1.376(4) ?
C4 C5 . 1.409(5) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.342(6) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.361(6) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.382(5) ?
C7 H7A . 0.9300 ?
C8 H8A . 0.9300 ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C10 C11 . 1.492(3) ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C12 C13 . 1.500(4) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.499(4) ?
C14 C15 . 1.380(4) ?
C14 C19 . 1.390(4) ?
C15 C16 . 1.394(5) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.359(5) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.373(5) ?
C17 H17A . 0.9300 ?
C18 C19 . 1.382(4) ?
C18 H18A . 0.9300 ?
C19 H19A . 0.9300 ?
C20 C21 . 1.517(4) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 C22 . 1.494(4) ?
C22 C27 . 1.382(4) ?
C22 C23 . 1.383(4) ?
C23 C24 . 1.387(5) ?
C23 H23A . 0.9300 ?
C24 C25 . 1.370(5) ?
C24 H24A . 0.9300 ?
C25 C26 . 1.364(5) ?
C25 H25A . 0.9300 ?
C26 C27 . 1.372(5) ?
C26 H26A . 0.9300 ?
C27 H27A . 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
O2 H2A O4 3_766 0.82 1.88 2.663(3) 159
O3 H3A O1 3_666 0.82 1.88 2.695(3) 178
O4 H4C O1 . 0.86(4) 1.99(4) 2.779(3) 152(4)
O4 H4B N5 3_666 0.99(4) 1.87(4) 2.848(4) 170(3)
O4 H4B O3 3_666 0.99(4) 2.57(4) 3.372(3) 138(3)
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
C2 N1 N2 C10 7.3(3) ?
C3 N1 N2 C10 164.9(2) ?
C2 N1 N2 C9 168.0(2) ?
C3 N1 N2 C9 -34.5(4) ?
C20 N3 C1 C10 -131.2(3) ?
C12 N3 C1 C10 100.7(3) ?
C20 N3 C1 C2 53.9(3) ?
C12 N3 C1 C2 -74.2(3) ?
N2 N1 C2 O1 175.2(2) ?
C3 N1 C2 O1 19.4(4) ?
N2 N1 C2 C1 -6.2(3) ?
C3 N1 C2 C1 -161.9(2) ?
C10 C1 C2 O1 -178.7(3) ?
N3 C1 C2 O1 -3.2(5) ?
C10 C1 C2 N1 2.9(3) ?
N3 C1 C2 N1 178.4(2) ?
C2 N1 C3 C4 -102.7(3) ?
N2 N1 C3 C4 103.9(3) ?
C2 N1 C3 C8 78.3(3) ?
N2 N1 C3 C8 -75.1(3) ?
C8 C3 C4 C5 -0.3(4) ?
N1 C3 C4 C5 -179.4(3) ?
C3 C4 C5 C6 0.4(5) ?
C4 C5 C6 C7 -0.3(6) ?
C5 C6 C7 C8 0.2(6) ?
C4 C3 C8 C7 0.2(4) ?
N1 C3 C8 C7 179.2(3) ?
C6 C7 C8 C3 -0.1(5) ?
N1 N2 C10 C1 -5.4(3) ?
C9 N2 C10 C1 -163.7(3) ?
N1 N2 C10 C11 174.9(2) ?
C9 N2 C10 C11 16.6(4) ?
C2 C1 C10 N2 1.6(3) ?
N3 C1 C10 N2 -174.1(2) ?
C2 C1 C10 C11 -178.7(3) ?
N3 C1 C10 C11 5.5(4) ?
C1 N3 C12 C13 -64.3(3) yes
C20 N3 C12 C13 167.4(2) ?
O2 N4 C13 C14 179.0(2) yes
O2 N4 C13 C12 -2.1(4) ?
N3 C12 C13 N4 103.4(3) ?
N3 C12 C13 C14 -77.7(3) ?
N4 C13 C14 C15 179.3(3) ?
C12 C13 C14 C15 0.4(4) ?
N4 C13 C14 C19 -0.2(4) ?
C12 C13 C14 C19 -179.2(2) ?
C19 C14 C15 C16 0.6(5) ?
C13 C14 C15 C16 -178.9(3) ?
C14 C15 C16 C17 0.1(6) ?
C15 C16 C17 C18 -0.6(6) ?
C16 C17 C18 C19 0.3(5) ?
C17 C18 C19 C14 0.5(5) ?
C15 C14 C19 C18 -0.9(4) ?
C13 C14 C19 C18 178.6(3) ?
C1 N3 C20 C21 166.9(2) ?
C12 N3 C20 C21 -65.3(3) ?
O3 N5 C21 C22 178.7(2) yes
O3 N5 C21 C20 -0.7(4) ?
N3 C20 C21 N5 105.1(3) yes
N3 C20 C21 C22 -74.2(3) ?
N5 C21 C22 C27 177.7(3) ?
C20 C21 C22 C27 -2.9(4) ?
N5 C21 C22 C23 -2.2(4) ?
C20 C21 C22 C23 177.1(3) ?
C27 C22 C23 C24 0.5(6) ?
C21 C22 C23 C24 -179.5(3) ?
C22 C23 C24 C25 -0.1(7) ?
C23 C24 C25 C26 -0.7(7) ?
C24 C25 C26 C27 1.0(6) ?
C25 C26 C27 C22 -0.6(6) ?
C23 C22 C27 C26 -0.2(5) ?
C21 C22 C27 C26 179.8(3) ?
loop_
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1 ChemSpider 30652396
