#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/39/7203919.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7203919
loop_
_publ_author_name
'Pulkkinen, Juha T.'
'Laatikainen, Reino'
'Ahlgrén, Markku J.'
'Peräkylä, Mikael'
'Vepsäläinen, Jouko J.'
_publ_section_title
;
 Conformational flexibility and role of aromatic--aromatic interactions
 in the crystal packing of the coordination compounds of some novel
 quadridentate Schiff bases
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              777
_journal_paper_doi               10.1039/a908101a
_journal_year                    2000
_chemical_formula_sum            'C36 H36 N2 O2'
_chemical_formula_weight         528.67
_chemical_name_systematic
;
N,N'-ethylenebis(1,5-diphenyl-2,4-pentanedione)
;
_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                97.28(3)
_cell_angle_beta                 96.24(3)
_cell_angle_gamma                97.08(3)
_cell_formula_units_Z            2
_cell_length_a                   10.067(2)
_cell_length_b                   10.796(2)
_cell_length_c                   13.606(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     1444.0(5)
_computing_cell_refinement
;
 P3/p4 Diffractometer Program V4.27 (Siemens 1989-1991)
;
_computing_data_collection
;
 P3/P4 Diffractometer Program V4.27 (Siemens 1989-1991)
;
_computing_data_reduction
;
 P3/P4 Diffractometer Program V4.27 (Siemens 1989-1991)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nicolet R3m'
_diffrn_measurement_method       'omega scan'
_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  0.0931
_diffrn_reflns_av_sigmaI/netI    0.2350
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4361
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0049(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.2157
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                1416
_reflns_number_total             4256
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            a908101a.txt
_cod_data_source_block           Structure_2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7203919
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.2698(4) 0.2889(4) 0.0536(3) 0.0606(13) Uani 1 d . . .
O2 O 0.2818(4) 0.2231(4) 0.0510(3) 0.0518(12) Uani 1 d . . .
N1 N -0.1181(5) 0.3342(4) -0.0908(3) 0.0445(15) Uani 1 d . . .
N2 N 0.0731(5) 0.1297(4) -0.0916(3) 0.0352(13) Uani 1 d . . .
C1 C -0.0402(6) 0.2884(5) -0.1700(4) 0.0499(18) Uani 1 d . . .
H1A H 0.0499 0.3355 -0.1585 0.060 Uiso 1 calc R . .
H1B H -0.0829 0.3035 -0.2340 0.060 Uiso 1 calc R . .
C2 C -0.0303(6) 0.1479(5) -0.1737(4) 0.0501(18) Uani 1 d . . .
H2A H -0.1172 0.1026 -0.1661 0.060 Uiso 1 calc R . .
H2B H -0.0052 0.1149 -0.2377 0.060 Uiso 1 calc R . .
C3 C -0.1571(6) 0.4503(5) -0.0777(4) 0.0381(16) Uani 1 d . . .
C31 C -0.1123(6) 0.5383(5) -0.1482(4) 0.0451(17) Uani 1 d . . .
H31A H -0.0159 0.5399 -0.1496 0.054 Uiso 1 calc R . .
H31B H -0.1275 0.6227 -0.1225 0.054 Uiso 1 calc R . .
C32 C -0.1826(5) 0.5047(4) -0.2543(2) 0.0399(16) Uani 1 d G . .
C33 C -0.3165(5) 0.4487(4) -0.2722(3) 0.061(2) Uani 1 d G . .
H33 H -0.3632 0.4316 -0.2191 0.073 Uiso 1 calc R . .
C34 C -0.3805(3) 0.4183(4) -0.3696(4) 0.090(3) Uani 1 d G . .
H34 H -0.4701 0.3808 -0.3817 0.108 Uiso 1 calc R . .
C35 C -0.3107(6) 0.4439(4) -0.4491(3) 0.087(3) Uani 1 d G . .
H35 H -0.3536 0.4235 -0.5143 0.105 Uiso 1 calc R . .
C36 C -0.1768(6) 0.4999(4) -0.4312(3) 0.080(3) Uani 1 d G . .
H36 H -0.1301 0.5170 -0.4843 0.097 Uiso 1 calc R . .
C37 C -0.1127(3) 0.5303(4) -0.3337(4) 0.065(2) Uani 1 d G . .
H37 H -0.0232 0.5678 -0.3217 0.078 Uiso 1 calc R . .
C4 C -0.2407(6) 0.4812(5) -0.0059(4) 0.0386(16) Uani 1 d . . .
H4 H -0.2624 0.5628 0.0019 0.046 Uiso 1 calc R . .
C5 C -0.2934(6) 0.3995(6) 0.0543(4) 0.0413(17) Uani 1 d . . .
C51 C -0.3939(6) 0.4420(5) 0.1256(4) 0.0571(19) Uani 1 d . . .
H51A H -0.4775 0.4511 0.0862 0.069 Uiso 1 calc R . .
H51B H -0.4139 0.3769 0.1669 0.069 Uiso 1 calc R . .
C52 C -0.3416(4) 0.5654(3) 0.1926(3) 0.0372(16) Uani 1 d G . .
C53 C -0.2617(4) 0.5659(3) 0.2827(3) 0.0576(19) Uani 1 d G . .
H53 H -0.2401 0.4905 0.3020 0.069 Uiso 1 calc R . .
C54 C -0.2142(4) 0.6792(5) 0.3441(2) 0.073(2) Uani 1 d G . .
H54 H -0.1608 0.6796 0.4044 0.088 Uiso 1 calc R . .
C55 C -0.2465(4) 0.7920(3) 0.3153(3) 0.069(2) Uani 1 d G . .
H55 H -0.2147 0.8678 0.3564 0.083 Uiso 1 calc R . .
C56 C -0.3264(4) 0.7915(3) 0.2252(3) 0.061(2) Uani 1 d G . .
H56 H -0.3480 0.8669 0.2060 0.073 Uiso 1 calc R . .
C57 C -0.3739(3) 0.6782(4) 0.1639(2) 0.0499(18) Uani 1 d G . .
H57 H -0.4274 0.6778 0.1036 0.060 Uiso 1 calc R . .
C6 C 0.1131(6) 0.0173(5) -0.0824(4) 0.0388(16) Uani 1 d . . .
C61 C 0.0356(5) -0.1030(5) -0.1459(4) 0.0409(16) Uani 1 d . . .
H61A H 0.0535 -0.1754 -0.1135 0.049 Uiso 1 calc R . .
H61B H -0.0605 -0.0987 -0.1496 0.049 Uiso 1 calc R . .
C62 C 0.0745(4) -0.1213(3) -0.2509(2) 0.0377(16) Uani 1 d G . .
C63 C 0.2044(4) -0.1439(4) -0.2655(3) 0.0573(19) Uani 1 d G . .
H63 H 0.2678 -0.1464 -0.2109 0.069 Uiso 1 calc R . .
C64 C 0.2397(3) -0.1628(4) -0.3617(4) 0.080(2) Uani 1 d G . .
H64 H 0.3266 -0.1780 -0.3715 0.097 Uiso 1 calc R . .
C65 C 0.1450(6) -0.1592(4) -0.4433(3) 0.072(2) Uani 1 d G . .
H65 H 0.1686 -0.1718 -0.5076 0.087 Uiso 1 calc R . .
C66 C 0.0151(5) -0.1366(4) -0.4287(3) 0.072(2) Uani 1 d G . .
H66 H -0.0482 -0.1341 -0.4832 0.087 Uiso 1 calc R . .
C67 C -0.0201(3) -0.1177(3) -0.3324(4) 0.057(2) Uani 1 d G . .
H67 H -0.1070 -0.1025 -0.3227 0.069 Uiso 1 calc R . .
C7 C 0.2242(6) 0.0090(5) -0.0145(4) 0.0379(16) Uani 1 d . . .
H7 H 0.2473 -0.0710 -0.0095 0.045 Uiso 1 calc R . .
C8 C 0.3033(6) 0.1097(5) 0.0460(4) 0.0377(16) Uani 1 d . . .
C81 C 0.4272(5) 0.0830(6) 0.1112(4) 0.0549(19) Uani 1 d . . .
H81A H 0.5038 0.1449 0.1063 0.066 Uiso 1 calc R . .
H81B H 0.4488 0.0004 0.0869 0.066 Uiso 1 calc R . .
C82 C 0.4031(3) 0.0875(5) 0.2208(3) 0.0446(17) Uani 1 d G . .
C83 C 0.3956(4) -0.0230(3) 0.2636(4) 0.066(2) Uani 1 d G . .
H83 H 0.4004 -0.0994 0.2248 0.079 Uiso 1 calc R . .
C84 C 0.3807(4) -0.0194(5) 0.3642(4) 0.091(3) Uani 1 d G . .
H84 H 0.3756 -0.0934 0.3929 0.109 Uiso 1 calc R . .
C85 C 0.3734(4) 0.0947(7) 0.4221(3) 0.098(3) Uani 1 d G . .
H85 H 0.3635 0.0971 0.4894 0.117 Uiso 1 calc R . .
C86 C 0.3810(4) 0.2052(5) 0.3793(4) 0.084(3) Uani 1 d G . .
H86 H 0.3761 0.2816 0.4180 0.101 Uiso 1 calc R . .
C87 C 0.3958(4) 0.2016(3) 0.2786(4) 0.060(2) Uani 1 d G . .
H87 H 0.4009 0.2756 0.2500 0.071 Uiso 1 calc R . .
H1 H -0.142(6) 0.277(5) -0.045(4) 0.080 Uiso 1 d . . .
H2 H 0.138(5) 0.216(5) -0.049(4) 0.080 Uiso 1 d . . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 N1 C1 125.0(5) . . ?
C3 N1 H1 118(3) . . ?
C1 N1 H1 117(3) . . ?
C6 N2 C2 122.5(5) . . ?
C6 N2 H2 118(3) . . ?
C2 N2 H2 118(3) . . ?
N1 C1 C2 112.0(5) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C1 109.2(5) . . ?
N2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
N1 C3 C4 120.7(5) . . ?
N1 C3 C31 116.3(5) . . ?
C4 C3 C31 122.9(5) . . ?
C3 C31 C32 114.7(5) . . ?
C3 C31 H31A 108.6 . . ?
C32 C31 H31A 108.6 . . ?
C3 C31 H31B 108.6 . . ?
C32 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C33 C32 C37 120.0 . . ?
C33 C32 C31 120.2(4) . . ?
C37 C32 C31 119.8(4) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
C5 C4 C3 124.6(5) . . ?
C5 C4 H4 117.7 . . ?
C3 C4 H4 117.7 . . ?
O1 C5 C4 124.4(6) . . ?
O1 C5 C51 115.8(6) . . ?
C4 C5 C51 119.7(5) . . ?
C52 C51 C5 113.3(5) . . ?
C52 C51 H51A 108.9 . . ?
C5 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C5 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C53 C52 C57 120.0 . . ?
C53 C52 C51 120.2(4) . . ?
C57 C52 C51 119.8(4) . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 C52 120.0 . . ?
C56 C57 H57 120.0 . . ?
C52 C57 H57 120.0 . . ?
N2 C6 C7 120.1(6) . . ?
N2 C6 C61 120.2(5) . . ?
C7 C6 C61 119.7(5) . . ?
C62 C61 C6 112.4(4) . . ?
C62 C61 H61A 109.1 . . ?
C6 C61 H61A 109.1 . . ?
C62 C61 H61B 109.1 . . ?
C6 C61 H61B 109.1 . . ?
H61A C61 H61B 107.9 . . ?
C63 C62 C67 120.0 . . ?
C63 C62 C61 119.9(4) . . ?
C67 C62 C61 120.1(4) . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C62 120.0 . . ?
C66 C67 H67 120.0 . . ?
C62 C67 H67 120.0 . . ?
C8 C7 C6 125.4(5) . . ?
C8 C7 H7 117.3 . . ?
C6 C7 H7 117.3 . . ?
O2 C8 C7 124.9(6) . . ?
O2 C8 C81 117.2(5) . . ?
C7 C8 C81 118.0(5) . . ?
C8 C81 C82 111.5(4) . . ?
C8 C81 H81A 109.3 . . ?
C82 C81 H81A 109.3 . . ?
C8 C81 H81B 109.3 . . ?
C82 C81 H81B 109.3 . . ?
H81A C81 H81B 108.0 . . ?
C83 C82 C87 120.0 . . ?
C83 C82 C81 119.3(4) . . ?
C87 C82 C81 120.6(4) . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C85 C86 120.0 . . ?
C84 C85 H85 120.0 . . ?
C86 C85 H85 120.0 . . ?
C87 C86 C85 120.0 . . ?
C87 C86 H86 120.0 . . ?
C85 C86 H86 120.0 . . ?
C86 C87 C82 120.0 . . ?
C86 C87 H87 120.0 . . ?
C82 C87 H87 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C5 1.245(6) . ?
O2 C8 1.264(6) . ?
N1 C3 1.355(6) . ?
N1 C1 1.472(6) . ?
N1 H1 0.96(5) . ?
N2 C6 1.341(6) . ?
N2 C2 1.492(6) . ?
N2 H2 1.13(5) . ?
C1 C2 1.527(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.392(7) . ?
C3 C31 1.499(7) . ?
C31 C32 1.516(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 C35 1.3900 . ?
C34 H34 0.9300 . ?
C35 C36 1.3900 . ?
C35 H35 0.9300 . ?
C36 C37 1.3900 . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C4 C5 1.376(7) . ?
C4 H4 0.9300 . ?
C5 C51 1.546(7) . ?
C51 C52 1.516(6) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.3900 . ?
C52 C57 1.3900 . ?
C53 C54 1.3900 . ?
C53 H53 0.9300 . ?
C54 C55 1.3900 . ?
C54 H54 0.9300 . ?
C55 C56 1.3900 . ?
C55 H55 0.9300 . ?
C56 C57 1.3900 . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C6 C7 1.390(7) . ?
C6 C61 1.537(7) . ?
C61 C62 1.517(5) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.3900 . ?
C62 C67 1.3900 . ?
C63 C64 1.3900 . ?
C63 H63 0.9300 . ?
C64 C65 1.3900 . ?
C64 H64 0.9300 . ?
C65 C66 1.3900 . ?
C65 H65 0.9300 . ?
C66 C67 1.3900 . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C7 C8 1.383(7) . ?
C7 H7 0.9300 . ?
C8 C81 1.529(6) . ?
C81 C82 1.531(6) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 C83 1.3900 . ?
C82 C87 1.3900 . ?
C83 C84 1.3900 . ?
C83 H83 0.9300 . ?
C84 C85 1.3900 . ?
C84 H84 0.9300 . ?
C85 C86 1.3900 . ?
C85 H85 0.9300 . ?
C86 C87 1.3900 . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
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_site_symmetry_A
N1 H1 O1 0.96(5) 1.96(5) 2.672(6) 130(5) .
N2 H2 O2 1.13(5) 1.86(5) 2.700(6) 127(4) .
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 C2 -171.7(5) . . . . ?
C6 N2 C2 C1 -173.3(5) . . . . ?
N1 C1 C2 N2 -77.8(6) . . . . ?
C1 N1 C3 C4 174.4(5) . . . . ?
C1 N1 C3 C31 -2.1(8) . . . . ?
N1 C3 C31 C32 71.4(6) . . . . ?
C4 C3 C31 C32 -105.0(6) . . . . ?
C3 C31 C32 C33 33.2(6) . . . . ?
C3 C31 C32 C37 -146.9(4) . . . . ?
C37 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 C34 179.9(4) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C32 0.0 . . . . ?
C33 C32 C37 C36 0.0 . . . . ?
C31 C32 C37 C36 -179.9(4) . . . . ?
N1 C3 C4 C5 -2.1(9) . . . . ?
C31 C3 C4 C5 174.1(5) . . . . ?
C3 C4 C5 O1 1.9(10) . . . . ?
C3 C4 C5 C51 -175.2(5) . . . . ?
O1 C5 C51 C52 129.6(6) . . . . ?
C4 C5 C51 C52 -53.0(7) . . . . ?
C5 C51 C52 C53 -86.1(5) . . . . ?
C5 C51 C52 C57 94.1(5) . . . . ?
C57 C52 C53 C54 0.0 . . . . ?
C51 C52 C53 C54 -179.9(4) . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C52 0.0 . . . . ?
C53 C52 C57 C56 0.0 . . . . ?
C51 C52 C57 C56 179.9(4) . . . . ?
C2 N2 C6 C7 169.8(5) . . . . ?
C2 N2 C6 C61 -10.8(8) . . . . ?
N2 C6 C61 C62 80.7(6) . . . . ?
C7 C6 C61 C62 -99.9(6) . . . . ?
C6 C61 C62 C63 65.7(5) . . . . ?
C6 C61 C62 C67 -115.4(4) . . . . ?
C67 C62 C63 C64 0.0 . . . . ?
C61 C62 C63 C64 178.9(4) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C62 0.0 . . . . ?
C63 C62 C67 C66 0.0 . . . . ?
C61 C62 C67 C66 -178.9(4) . . . . ?
N2 C6 C7 C8 -1.4(8) . . . . ?
C61 C6 C7 C8 179.2(5) . . . . ?
C6 C7 C8 O2 3.2(9) . . . . ?
C6 C7 C8 C81 -176.1(5) . . . . ?
O2 C8 C81 C82 76.2(7) . . . . ?
C7 C8 C81 C82 -104.4(6) . . . . ?
C8 C81 C82 C83 112.1(4) . . . . ?
C8 C81 C82 C87 -71.3(5) . . . . ?
C87 C82 C83 C84 0.0 . . . . ?
C81 C82 C83 C84 176.7(4) . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C84 C85 C86 C87 0.0 . . . . ?
C85 C86 C87 C82 0.0 . . . . ?
C83 C82 C87 C86 0.0 . . . . ?
C81 C82 C87 C86 -176.6(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653693
