#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:03:29 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/06/2210637.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_2210637
loop_
_publ_author_name
'Yan, Xiao-Chen'
'Wang, Hai-Bo'
'Liu, Zhi-Qian'
_publ_section_title
1-Acetyl-3,3-bis[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-ylmethyl]indolin-2-one
_journal_coeditor_code           HB2149
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4640
_journal_page_last               o4641
_journal_paper_doi               10.1107/S1600536806038207
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C30 H25 N5 O6'
_chemical_formula_moiety         'C30 H25 N5 O6'
_chemical_formula_sum            'C30 H25 N5 O6'
_chemical_formula_weight         551.55
_chemical_name_systematic
;
1-Acetyl-3,3-bis[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-ylmethyl]indolin-2-one
;
_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                108.95(3)
_cell_angle_beta                 99.02(3)
_cell_angle_gamma                101.17(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6300(17)
_cell_length_b                   11.866(2)
_cell_length_c                   14.616(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     1349.3(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5644
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.52
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2h
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.600
_refine_ls_extinction_coef       0.016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1551
_refine_ls_R_factor_gt           0.0896
_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)+(0.06P)²+2P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.2229
_reflns_number_gt                2900
_reflns_number_total             5289
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2149.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2210637
_cod_database_fobs_code          2210637
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
O O1 0.0119(5) -0.3145(4) 0.4303(3) 0.1095(14) Uani d . 1
O O2 0.5030(6) 0.2212(3) 0.4452(3) 0.1050(13) Uani d . 1
O O3 0.5615(5) 0.3922(3) 0.3182(3) 0.1068(14) Uani d . 1
O O4 0.0780(6) 0.3887(4) 0.2863(3) 0.1161(15) Uani d . 1
O O5 0.1912(5) 0.6866(3) 0.0801(3) 0.0838(11) Uani d . 1
O O6 0.4701(4) 0.1580(3) -0.0386(3) 0.0785(10) Uani d . 1
N N1 0.4181(7) 0.1898(4) 0.5122(4) 0.1062(17) Uani d . 1
N N2 0.3857(5) 0.0245(3) 0.3744(3) 0.0680(11) Uani d . 1
N N3 0.2838(4) 0.3007(3) 0.2621(3) 0.0582(9) Uani d . 1
N N4 0.4138(4) 0.3121(3) 0.0691(3) 0.0629(10) Uani d . 1
N N5 0.3938(5) 0.2181(3) -0.0952(3) 0.0787(12) Uani d . 1
C C1 -0.1049(9) -0.3885(6) 0.4599(5) 0.132(3) Uani d . 1
H H1B -0.1394 -0.4711 0.4114 0.197 Uiso calc R 1
H H1C -0.1969 -0.3546 0.4652 0.197 Uiso calc R 1
H H1D -0.0573 -0.3899 0.5234 0.197 Uiso calc R 1
C C2 0.0754(6) -0.1935(5) 0.4913(4) 0.0749(14) Uani d . 1
C C3 0.0434(7) -0.1397(6) 0.5813(4) 0.0827(16) Uani d . 1
H H3A -0.0270 -0.1858 0.6059 0.099 Uiso calc R 1
C C4 0.1167(8) -0.0159(6) 0.6361(4) 0.0946(19) Uani d . 1
H H4B 0.0970 0.0206 0.6983 0.114 Uiso calc R 1
C C5 0.2167(8) 0.0527(5) 0.6000(4) 0.0886(17) Uani d . 1
H H5B 0.2641 0.1359 0.6375 0.106 Uiso calc R 1
C C6 0.2492(6) 0.0003(5) 0.5080(4) 0.0671(13) Uani d . 1
C C7 0.1776(6) -0.1243(5) 0.4542(4) 0.0717(13) Uani d . 1
H H7A 0.1986 -0.1616 0.3925 0.086 Uiso calc R 1
C C8 0.3520(6) 0.0715(4) 0.4654(4) 0.0700(13) Uani d . 1
C C9 0.4787(6) 0.1180(4) 0.3653(4) 0.0710(14) Uani d . 1
C C10 0.5549(6) 0.1261(4) 0.2837(4) 0.0754(15) Uani d . 1
H H10A 0.5644 0.0449 0.2458 0.090 Uiso calc R 1
H H10B 0.6639 0.1805 0.3119 0.090 Uiso calc R 1
C C11 0.4613(5) 0.1738(4) 0.2131(4) 0.0600(12) Uani d . 1
C C12 0.4458(5) 0.3035(4) 0.2697(4) 0.0651(12) Uani d . 1
C C13 0.3420(9) 0.5227(5) 0.3626(5) 0.121(2) Uani d . 1
H H13A 0.2865 0.5854 0.3854 0.182 Uiso calc R 1
H H13B 0.4118 0.5455 0.3229 0.182 Uiso calc R 1
H H13C 0.4059 0.5143 0.4188 0.182 Uiso calc R 1
C C14 0.2214(7) 0.4039(5) 0.3019(4) 0.0726(14) Uani d . 1
C C15 0.1858(5) 0.1788(4) 0.2014(3) 0.0513(10) Uani d . 1
C C16 0.0177(5) 0.1356(4) 0.1765(3) 0.049 Uani d . 1
H H16A -0.0489 0.1875 0.1957 0.058 Uiso calc R 1
C C17 -0.0438(6) 0.0129(5) 0.1224(4) 0.0775(14) Uani d . 1
H H17A -0.1562 -0.0183 0.1031 0.093 Uiso calc R 1
C C18 0.0478(6) -0.0657(4) 0.0951(4) 0.0769(14) Uani d . 1
H H18A -0.0010 -0.1495 0.0612 0.092 Uiso calc R 1
C C19 0.2209(6) -0.0203(4) 0.1184(4) 0.0715(14) Uani d . 1
H H19A 0.2862 -0.0726 0.0973 0.086 Uiso calc R 1
C C20 0.2869(5) 0.1024(3) 0.1727(3) 0.0539(10) Uani d . 1
C C21 0.5557(6) 0.1789(4) 0.1333(4) 0.0768(15) Uani d . 1
H H21A 0.6629 0.2348 0.1658 0.092 Uiso calc R 1
H H21B 0.5700 0.0975 0.1009 0.092 Uiso calc R 1
C C22 0.4775(5) 0.2193(4) 0.0562(4) 0.0638(12) Uani d . 1
C C23 0.3641(5) 0.3073(4) -0.0261(4) 0.0571(11) Uani d . 1
C C24 0.2851(5) 0.3973(4) -0.0497(3) 0.0558(11) Uani d . 1
C C25 0.2764(5) 0.4968(4) 0.0293(3) 0.0544(10) Uani d . 1
H H25A 0.3172 0.5051 0.0946 0.065 Uiso calc R 1
C C26 0.2048(5) 0.5848(4) 0.0086(4) 0.0602(11) Uani d . 1
C C27 0.1433(6) 0.5705(5) -0.0869(4) 0.0717(13) Uani d . 1
H H27A 0.0943 0.6290 -0.0993 0.086 Uiso calc R 1
C C28 0.1514(7) 0.4725(6) -0.1651(4) 0.0875(16) Uani d . 1
H H28A 0.1087 0.4645 -0.2300 0.105 Uiso calc R 1
C C29 0.2246(7) 0.3841(5) -0.1467(4) 0.0790(14) Uani d . 1
H H29A 0.2324 0.3173 -0.1993 0.095 Uiso calc R 1
C C30 0.2563(8) 0.7079(5) 0.1802(4) 0.0930(18) Uani d . 1
H H30A 0.2374 0.7827 0.2220 0.140 Uiso calc R 1
H H30B 0.3711 0.7156 0.1907 0.140 Uiso calc R 1
H H30C 0.2049 0.6400 0.1965 0.140 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
_geom_angle_publ_flag
C2 O1 C1 117.5(5) n
C9 O2 N1 107.7(4) n
C26 O5 C30 118.9(4) n
C22 O6 N5 107.3(3) n
C8 N1 O2 102.6(5) n
C9 N2 C8 104.5(4) n
C12 N3 C14 125.7(4) n
C12 N3 C15 109.6(3) n
C14 N3 C15 124.6(4) n
C22 N4 C23 102.7(4) n
C23 N5 O6 101.8(4) n
O1 C1 H1B 109.5 ?
O1 C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
O1 C1 H1D 109.5 ?
H1B C1 H1D 109.5 ?
H1C C1 H1D 109.5 ?
C3 C2 O1 125.3(6) n
C3 C2 C7 120.1(5) n
O1 C2 C7 114.5(5) n
C2 C3 C4 119.4(6) n
C2 C3 H3A 120.3 ?
C4 C3 H3A 120.3 ?
C5 C4 C3 120.8(5) ?
C5 C4 H4B 119.6 ?
C3 C4 H4B 119.6 ?
C4 C5 C6 120.8(6) ?
C4 C5 H5B 119.6 ?
C6 C5 H5B 119.6 ?
C7 C6 C5 118.2(5) ?
C7 C6 C8 119.3(4) ?
C5 C6 C8 122.4(5) ?
C2 C7 C6 120.7(5) ?
C2 C7 H7A 119.7 ?
C6 C7 H7A 119.7 ?
N1 C8 N2 114.0(5) n
N1 C8 C6 121.4(5) n
N2 C8 C6 124.6(4) n
N2 C9 O2 111.1(5) n
N2 C9 C10 130.4(5) n
O2 C9 C10 118.5(5) n
C9 C10 C11 113.7(4) ?
C9 C10 H10A 108.8 ?
C11 C10 H10A 108.8 ?
C9 C10 H10B 108.8 ?
C11 C10 H10B 108.8 ?
H10A C10 H10B 107.7 ?
C20 C11 C10 112.8(4) ?
C20 C11 C12 101.6(3) ?
C10 C11 C12 110.7(4) ?
C20 C11 C21 114.3(4) ?
C10 C11 C21 107.8(3) ?
C12 C11 C21 109.5(4) ?
O3 C12 N3 126.4(4) n
O3 C12 C11 124.1(4) n
N3 C12 C11 109.4(4) n
C14 C13 H13A 109.5 ?
C14 C13 H13B 109.5 ?
H13A C13 H13B 109.5 ?
C14 C13 H13C 109.5 ?
H13A C13 H13C 109.5 ?
H13B C13 H13C 109.5 ?
O4 C14 N3 118.4(5) n
O4 C14 C13 124.8(5) n
N3 C14 C13 116.7(5) n
C16 C15 C20 122.5(4) ?
C16 C15 N3 128.3(4) n
C20 C15 N3 109.0(3) n
C17 C16 C15 116.1(4) ?
C17 C16 H16A 121.9 ?
C15 C16 H16A 121.9 ?
C18 C17 C16 123.9(5) ?
C18 C17 H17A 118.0 ?
C16 C17 H17A 118.0 ?
C17 C18 C19 119.8(4) ?
C17 C18 H18A 120.1 ?
C19 C18 H18A 120.1 ?
C20 C19 C18 117.8(4) ?
C20 C19 H19A 121.1 ?
C18 C19 H19A 121.1 ?
C19 C20 C15 119.8(4) ?
C19 C20 C11 129.8(4) ?
C15 C20 C11 110.4(3) ?
C22 C21 C11 114.7(3) ?
C22 C21 H21A 108.6 ?
C11 C21 H21A 108.6 ?
C22 C21 H21B 108.6 ?
C11 C21 H21B 108.6 ?
H21A C21 H21B 107.6 ?
N4 C22 O6 113.0(4) n
N4 C22 C21 127.8(5) n
O6 C22 C21 119.2(4) n
N5 C23 N4 115.3(4) n
N5 C23 C24 121.8(5) n
N4 C23 C24 122.9(4) n
C25 C24 C29 121.1(4) ?
C25 C24 C23 117.4(4) ?
C29 C24 C23 121.5(4) ?
C24 C25 C26 118.4(4) ?
C24 C25 H25A 120.8 ?
C26 C25 H25A 120.8 ?
O5 C26 C27 116.3(4) ?
O5 C26 C25 123.4(4) ?
C27 C26 C25 120.2(4) ?
C26 C27 C28 121.6(5) ?
C26 C27 H27A 119.2 ?
C28 C27 H27A 119.2 ?
C27 C28 C29 119.4(5) ?
C27 C28 H28A 120.3 ?
C29 C28 H28A 120.3 ?
C24 C29 C28 119.2(5) ?
C24 C29 H29A 120.4 ?
C28 C29 H29A 120.4 ?
O5 C30 H30A 109.5 ?
O5 C30 H30B 109.5 ?
H30A C30 H30B 109.5 ?
O5 C30 H30C 109.5 ?
H30A C30 H30C 109.5 ?
H30B C30 H30C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C2 1.367(6) n
O1 C1 1.420(7) n
O2 C9 1.342(6) n
O2 N1 1.412(6) n
O3 C12 1.222(5) n
O4 C14 1.190(6) n
O5 C26 1.355(5) n
O5 C30 1.403(6) n
O6 C22 1.324(5) n
O6 N5 1.423(5) n
N1 C8 1.307(6) n
N2 C9 1.295(6) n
N2 C8 1.366(6) n
N3 C12 1.378(5) n
N3 C14 1.421(5) n
N3 C15 1.432(5) n
N4 C22 1.297(5) n
N4 C23 1.370(6) n
N5 C23 1.303(5) n
C1 H1B 0.9600 ?
C1 H1C 0.9600 ?
C1 H1D 0.9600 ?
C2 C3 1.360(7) ?
C2 C7 1.380(7) ?
C3 C4 1.385(8) ?
C3 H3A 0.9300 ?
C4 C5 1.354(8) ?
C4 H4B 0.9300 ?
C5 C6 1.385(7) ?
C5 H5B 0.9300 ?
C6 C7 1.387(6) ?
C6 C8 1.454(7) ?
C7 H7A 0.9300 ?
C9 C10 1.470(7) ?
C10 C11 1.527(6) ?
C10 H10A 0.9700 ?
C10 H10B 0.9700 ?
C11 C20 1.495(6) ?
C11 C12 1.535(5) ?
C11 C21 1.533(6) ?
C13 C14 1.479(8) ?
C13 H13A 0.9600 ?
C13 H13B 0.9600 ?
C13 H13C 0.9600 ?
C15 C16 1.387(5) ?
C15 C20 1.391(5) ?
C16 C17 1.359(6) ?
C16 H16A 0.9300 ?
C17 C18 1.340(7) ?
C17 H17A 0.9300 ?
C18 C19 1.431(7) ?
C18 H18A 0.9300 ?
C19 C20 1.363(5) ?
C19 H19A 0.9300 ?
C21 C22 1.482(7) ?
C21 H21A 0.9700 ?
C21 H21B 0.9700 ?
C23 C24 1.472(6) ?
C24 C25 1.381(5) ?
C24 C29 1.378(7) ?
C25 C26 1.401(6) ?
C25 H25A 0.9300 ?
C26 C27 1.355(6) ?
C27 C28 1.363(7) ?
C27 H27A 0.9300 ?
C28 C29 1.400(7) ?
C28 H28A 0.9300 ?
C29 H29A 0.9300 ?
C30 H30A 0.9600 ?
C30 H30B 0.9600 ?
C30 H30C 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C7 H7A N2 0.93 2.59 2.910(7) 101 yes
C16 H16A O4 0.93 2.27 2.805(7) 116 yes
C25 H25A N4 0.93 2.52 2.858(6) 102 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
C9 O2 N1 C8 -0.1(6)
C22 O6 N5 C23 -0.6(4)
C1 O1 C2 C3 4.3(8)
C1 O1 C2 C7 -174.8(5)
O1 C2 C3 C4 179.7(5)
C7 C2 C3 C4 -1.2(8)
C2 C3 C4 C5 1.5(8)
C3 C4 C5 C6 -0.6(8)
C4 C5 C6 C7 -0.4(7)
C4 C5 C6 C8 178.1(5)
C3 C2 C7 C6 0.2(7)
O1 C2 C7 C6 179.4(4)
C5 C6 C7 C2 0.7(7)
C8 C6 C7 C2 -178.0(4)
O2 N1 C8 N2 -0.4(6)
O2 N1 C8 C6 -179.1(4)
C9 N2 C8 N1 0.8(5)
C9 N2 C8 C6 179.4(4)
C7 C6 C8 N1 178.0(5)
C5 C6 C8 N1 -0.5(7)
C7 C6 C8 N2 -0.4(7)
C5 C6 C8 N2 -179.0(4)
C8 N2 C9 O2 -0.8(5)
C8 N2 C9 C10 180.0(4)
N1 O2 C9 N2 0.6(6)
N1 O2 C9 C10 179.9(4)
N2 C9 C10 C11 98.1(6)
O2 C9 C10 C11 -81.0(5)
C9 C10 C11 C20 -53.5(5)
C9 C10 C11 C12 59.5(5)
C9 C10 C11 C21 179.3(4)
C14 N3 C12 O3 6.3(8)
C15 N3 C12 O3 -177.8(5)
C14 N3 C12 C11 -177.8(4)
C15 N3 C12 C11 -1.9(5)
C20 C11 C12 O3 177.2(5)
C10 C11 C12 O3 57.2(6)
C21 C11 C12 O3 -61.5(6)
C20 C11 C12 N3 1.2(5)
C10 C11 C12 N3 -118.8(4)
C21 C11 C12 N3 122.4(4)
C12 N3 C14 O4 177.1(5)
C15 N3 C14 O4 1.8(7)
C12 N3 C14 C13 -4.4(7)
C15 N3 C14 C13 -179.7(5)
C12 N3 C15 C16 178.6(4)
C14 N3 C15 C16 -5.4(7)
C12 N3 C15 C20 1.9(5)
C14 N3 C15 C20 177.8(4)
C20 C15 C16 C17 0.4(6)
N3 C15 C16 C17 -176.0(4)
C15 C16 C17 C18 1.7(7)
C16 C17 C18 C19 -3.5(8)
C17 C18 C19 C20 3.2(7)
C18 C19 C20 C15 -1.4(7)
C18 C19 C20 C11 175.8(5)
C16 C15 C20 C19 -0.4(7)
N3 C15 C20 C19 176.6(4)
C16 C15 C20 C11 -178.1(4)
N3 C15 C20 C11 -1.1(5)
C10 C11 C20 C19 -58.9(7)
C12 C11 C20 C19 -177.4(5)
C21 C11 C20 C19 64.8(6)
C10 C11 C20 C15 118.5(4)
C12 C11 C20 C15 -0.1(5)
C21 C11 C20 C15 -117.8(4)
C20 C11 C21 C22 51.6(5)
C10 C11 C21 C22 177.9(4)
C12 C11 C21 C22 -61.6(5)
C23 N4 C22 O6 -0.4(5)
C23 N4 C22 C21 178.7(4)
N5 O6 C22 N4 0.7(5)
N5 O6 C22 C21 -178.5(4)
C11 C21 C22 N4 46.0(6)
C11 C21 C22 O6 -135.0(4)
O6 N5 C23 N4 0.5(5)
O6 N5 C23 C24 179.4(4)
C22 N4 C23 N5 -0.1(5)
C22 N4 C23 C24 -179.0(4)
N5 C23 C24 C25 -172.4(4)
N4 C23 C24 C25 6.5(6)
N5 C23 C24 C29 6.5(6)
N4 C23 C24 C29 -174.7(4)
C29 C24 C25 C26 -0.2(6)
C23 C24 C25 C26 178.7(4)
C30 O5 C26 C27 -178.4(4)
C30 O5 C26 C25 2.1(7)
C24 C25 C26 O5 -179.4(4)
C24 C25 C26 C27 1.2(6)
O5 C26 C27 C28 179.3(4)
C25 C26 C27 C28 -1.2(7)
C26 C27 C28 C29 0.2(8)
C25 C24 C29 C28 -0.8(7)
C23 C24 C29 C28 -179.7(4)
C27 C28 C29 C24 0.9(8)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21127237
