#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012981.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_2012981
loop_
_publ_author_name
'Huang, Xinjiang'
'Kuhn, Genevieve H.'
'Nesterov, Vladimir N.'
'Averkiev, Boris B.'
'Penn, Benjamin'
'Antipin, Mikhail Yu.'
'Timofeeva, Tatiana V.'
_publ_section_title
;
(E)-(4-Hydroxyphenyl)(4-nitrophenyl)diazene,
(E)-(4-methoxyphenyl)(4-nitrophenyl)diazene and
(E)-[4-(6-bromohexyloxy)phenyl](4-cyanophenyl)diazene
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o624
_journal_page_last               o628
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C12 H9 N3 O3'
_chemical_formula_sum            'C12 H9 N3 O3'
_chemical_formula_weight         243.22
_chemical_melting_point          486
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  -P1
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.685(10)
_cell_angle_beta                 94.922(11)
_cell_angle_gamma                100.811(10)
_cell_formula_units_Z            8
_cell_length_a                   7.290(4)
_cell_length_b                   10.648(6)
_cell_length_c                   28.353(16)
_cell_measurement_temperature    110(2)
_cell_volume                     2147(2)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.505
_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 
;
_cod_database_code               2012981
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
O1A 0.0637(2) 0.49990(12) 0.23558(4) 0.0399(4) Uani d . 1 . . O
H1A -0.0305 0.4579 0.2185 0.060 Uiso calc R 1 . . H
O2A 0.0480(2) 0.23444(12) 0.65306(5) 0.0371(3) Uani d . 1 . . O
O3A 0.2984(2) 0.37848(14) 0.67052(5) 0.0424(4) Uani d . 1 . . O
N1A 0.1713(2) 0.31876(14) 0.64195(5) 0.0288(3) Uani d . 1 . . N
N2A 0.1735(2) 0.44213(13) 0.45204(5) 0.0240(3) Uani d . 1 . . N
N3A 0.0589(2) 0.36998(13) 0.42149(5) 0.0245(3) Uani d . 1 . . N
C1A 0.1656(2) 0.34923(15) 0.59218(6) 0.0228(4) Uani d . 1 . . C
C2A 0.0250(2) 0.27990(15) 0.55950(6) 0.0246(4) Uani d . 1 . . C
H2A -0.0677 0.2139 0.5690 0.029 Uiso calc R 1 . . H
C3A 0.0230(2) 0.30914(16) 0.51268(6) 0.0245(4) Uani d . 1 . . C
H3A -0.0721 0.2631 0.4896 0.029 Uiso calc R 1 . . H
C4A 0.1604(2) 0.40613(15) 0.49923(6) 0.0217(4) Uani d . 1 . . C
C5A 0.2970(2) 0.47610(16) 0.53331(6) 0.0247(4) Uani d . 1 . . C
H5A 0.3877 0.5444 0.5243 0.030 Uiso calc R 1 . . H
C6A 0.3012(2) 0.44666(16) 0.57998(6) 0.0257(4) Uani d . 1 . . C
H6A 0.3956 0.4927 0.6032 0.031 Uiso calc R 1 . . H
C7A 0.0682(2) 0.40578(16) 0.37445(6) 0.0222(4) Uani d . 1 . . C
C8A -0.0566(2) 0.32882(16) 0.33966(6) 0.0255(4) Uani d . 1 . . C
H8A -0.1390 0.2555 0.3482 0.031 Uiso calc R 1 . . H
C9A -0.0620(3) 0.35770(17) 0.29293(6) 0.0273(4) Uani d . 1 . . C
H9A -0.1479 0.3048 0.2694 0.033 Uiso calc R 1 . . H
C10A 0.0591(3) 0.46460(17) 0.28055(6) 0.0272(4) Uani d . 1 . . C
C11A 0.1864(3) 0.54063(17) 0.31486(6) 0.0298(4) Uani d . 1 . . C
H11A 0.2710 0.6125 0.3060 0.036 Uiso calc R 1 . . H
C12A 0.1909(3) 0.51272(16) 0.36155(6) 0.0262(4) Uani d . 1 . . C
H12A 0.2771 0.5658 0.3850 0.031 Uiso calc R 1 . . H
O1B 0.09328(19) 0.13282(12) 0.74147(4) 0.0350(3) Uani d . 1 . . O
H1B 0.1118 0.1938 0.7240 0.052 Uiso calc R 1 . . H
O2B 0.83062(18) 0.42569(11) 1.15294(4) 0.0314(3) Uani d . 1 . . O
O3B 0.7259(2) 0.23105(12) 1.16776(4) 0.0379(3) Uani d . 1 . . O
N1B 0.7416(2) 0.31699(13) 1.14099(5) 0.0246(3) Uani d . 1 . . N
N2B 0.40260(19) 0.19248(13) 0.95398(5) 0.0235(3) Uani d . 1 . . N
N3B 0.42434(19) 0.27785(13) 0.92494(5) 0.0231(3) Uani d . 1 . . N
C1B 0.6539(2) 0.28942(15) 1.09206(6) 0.0202(3) Uani d . 1 . . C
C2B 0.6722(2) 0.38609(15) 1.06129(6) 0.0224(4) Uani d . 1 . . C
H2B 0.7392 0.4701 1.0716 0.027 Uiso calc R 1 . . H
C3B 0.5903(2) 0.35657(15) 1.01511(6) 0.0222(4) Uani d . 1 . . C
H3B 0.6023 0.4206 0.9931 0.027 Uiso calc R 1 . . H
C4B 0.4901(2) 0.23332(15) 1.00069(6) 0.0201(3) Uani d . 1 . . C
C5B 0.4724(2) 0.13947(15) 1.03265(6) 0.0229(4) Uani d . 1 . . C
H5B 0.4022 0.0560 1.0229 0.027 Uiso calc R 1 . . H
C6B 0.5564(2) 0.16702(15) 1.07855(6) 0.0231(4) Uani d . 1 . . C
H6B 0.5471 0.1027 1.1004 0.028 Uiso calc R 1 . . H
C7B 0.3386(2) 0.23651(15) 0.87840(6) 0.0214(3) Uani d . 1 . . C
C8B 0.3606(2) 0.32641(16) 0.84480(6) 0.0239(4) Uani d . 1 . . C
H8B 0.4313 0.4102 0.8537 0.029 Uiso calc R 1 . . H
C9B 0.2808(2) 0.29516(16) 0.79858(6) 0.0260(4) Uani d . 1 . . C
H9B 0.2957 0.3571 0.7758 0.031 Uiso calc R 1 . . H
C10B 0.1785(2) 0.17226(16) 0.78575(6) 0.0253(4) Uani d . 1 . . C
C11B 0.1595(2) 0.08048(16) 0.81882(6) 0.0257(4) Uani d . 1 . . C
H11B 0.0926 -0.0042 0.8095 0.031 Uiso calc R 1 . . H
C12B 0.2372(2) 0.11226(16) 0.86492(6) 0.0235(4) Uani d . 1 . . C
H12B 0.2222 0.0501 0.8876 0.028 Uiso calc R 1 . . H
O1C 0.68874(18) 0.99896(12) 0.34847(4) 0.0330(3) Uani d . 1 . . O
H1C 0.6105 0.9533 0.3278 0.049 Uiso calc R 1 . . H
O2C 0.53167(19) 0.65258(13) 0.75292(5) 0.0404(4) Uani d . 1 . . O
O3C 0.78189(19) 0.79158(12) 0.77738(4) 0.0351(3) Uani d . 1 . . O
N1C 0.6586(2) 0.73978(14) 0.74582(5) 0.0275(3) Uani d . 1 . . N
N2C 0.7027(2) 0.90688(13) 0.56232(5) 0.0226(3) Uani d . 1 . . N
N3C 0.5955(2) 0.84019(13) 0.52913(5) 0.0226(3) Uani d . 1 . . N
C1C 0.6661(2) 0.78405(16) 0.69812(6) 0.0230(4) Uani d . 1 . . C
C2C 0.5330(2) 0.72046(15) 0.66252(6) 0.0230(4) Uani d . 1 . . C
H2C 0.4391 0.6508 0.6691 0.028 Uiso calc R 1 . . H
C3C 0.5396(2) 0.76056(16) 0.61732(6) 0.0240(4) Uani d . 1 . . C
H3C 0.4486 0.7190 0.5924 0.029 Uiso calc R 1 . . H
C4C 0.6794(2) 0.86190(15) 0.60802(6) 0.0213(3) Uani d . 1 . . C
C5C 0.8083(2) 0.92530(16) 0.64476(6) 0.0247(4) Uani d . 1 . . C
H5C 0.9014 0.9959 0.6385 0.030 Uiso calc R 1 . . H
C6C 0.8025(2) 0.88667(16) 0.69025(6) 0.0260(4) Uani d . 1 . . C
H6C 0.8904 0.9298 0.7155 0.031 Uiso calc R 1 . . H
C7C 0.6225(2) 0.88454(15) 0.48366(6) 0.0213(3) Uani d . 1 . . C
C8C 0.5019(2) 0.81909(16) 0.44566(6) 0.0243(4) Uani d . 1 . . C
H8C 0.4071 0.7486 0.4510 0.029 Uiso calc R 1 . . H
C9C 0.5188(2) 0.85594(16) 0.39991(6) 0.0259(4) Uani d . 1 . . C
H9C 0.4346 0.8117 0.3742 0.031 Uiso calc R 1 . . H
C10C 0.6593(3) 0.95760(16) 0.39189(6) 0.0250(4) Uani d . 1 . . C
C11C 0.7805(2) 1.02350(16) 0.43001(6) 0.0252(4) Uani d . 1 . . C
H11C 0.8762 1.0934 0.4246 0.030 Uiso calc R 1 . . H
C12C 0.7622(2) 0.98780(16) 0.47530(6) 0.0247(4) Uani d . 1 . . C
H12C 0.8447 1.0335 0.5011 0.030 Uiso calc R 1 . . H
O1D -0.27924(18) 0.62093(12) -0.14721(4) 0.0319(3) Uani d . 1 . . O
H1D -0.2564 0.6743 -0.1675 0.048 Uiso calc R 1 . . H
O2D 0.52516(18) 1.02984(12) 0.24777(4) 0.0327(3) Uani d . 1 . . O
O3D 0.4248(2) 0.84703(13) 0.27445(4) 0.0374(3) Uani d . 1 . . O
N1D 0.4331(2) 0.92001(14) 0.24240(5) 0.0267(3) Uani d . 1 . . N
N2D 0.06133(19) 0.73462(13) 0.06276(5) 0.0214(3) Uani d . 1 . . N
N3D 0.07701(19) 0.81176(13) 0.03072(5) 0.0212(3) Uani d . 1 . . N
C1D 0.3314(2) 0.87379(16) 0.19604(6) 0.0218(4) Uani d . 1 . . C
C2D 0.3369(2) 0.95936(16) 0.16096(6) 0.0233(4) Uani d . 1 . . C
H2D 0.4008 1.0459 0.1674 0.028 Uiso calc R 1 . . H
C3D 0.2473(2) 0.91523(15) 0.11663(6) 0.0224(4) Uani d . 1 . . C
H3D 0.2491 0.9716 0.0920 0.027 Uiso calc R 1 . . H
C4D 0.1539(2) 0.78815(15) 0.10784(6) 0.0203(3) Uani d . 1 . . C
C5D 0.1480(2) 0.70543(15) 0.14368(6) 0.0232(4) Uani d . 1 . . C
H5D 0.0821 0.6193 0.1376 0.028 Uiso calc R 1 . . H
C6D 0.2385(2) 0.74848(16) 0.18852(6) 0.0245(4) Uani d . 1 . . C
H6D 0.2362 0.6926 0.2134 0.029 Uiso calc R 1 . . H
C7D -0.0135(2) 0.75893(15) -0.01440(6) 0.0204(3) Uani d . 1 . . C
C8D -0.0038(2) 0.84056(15) -0.05084(6) 0.0225(4) Uani d . 1 . . C
H8D 0.0612 0.9269 -0.0448 0.027 Uiso calc R 1 . . H
C9D -0.0889(2) 0.79619(16) -0.09601(6) 0.0233(4) Uani d . 1 . . C
H9D -0.0802 0.8516 -0.1210 0.028 Uiso calc R 1 . . H
C10D -0.1868(2) 0.67081(16) -0.10459(6) 0.0233(4) Uani d . 1 . . C
C11D -0.1945(2) 0.58811(16) -0.06830(6) 0.0239(4) Uani d . 1 . . C
H11D -0.2590 0.5016 -0.0744 0.029 Uiso calc R 1 . . H
C12D -0.1088(2) 0.63200(15) -0.02368(6) 0.0226(4) Uani d . 1 . . C
H12D -0.1144 0.5756 0.0010 0.027 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1A 0.0514(9) 0.0385(8) 0.0216(7) -0.0093(6) -0.0081(6) 0.0098(6)
O2A 0.0529(9) 0.0296(7) 0.0277(7) 0.0018(6) 0.0056(6) 0.0096(5)
O3A 0.0502(9) 0.0481(9) 0.0235(7) -0.0005(7) -0.0067(6) 0.0050(6)
N1A 0.0396(9) 0.0252(8) 0.0231(8) 0.0090(7) 0.0028(7) 0.0052(6)
N2A 0.0289(8) 0.0247(7) 0.0191(7) 0.0057(6) 0.0033(6) 0.0046(6)
N3A 0.0285(8) 0.0244(7) 0.0216(8) 0.0061(6) 0.0037(6) 0.0043(6)
C1A 0.0309(9) 0.0226(8) 0.0170(8) 0.0101(7) 0.0029(7) 0.0032(6)
C2A 0.0284(9) 0.0214(8) 0.0239(9) 0.0032(7) 0.0028(7) 0.0062(7)
C3A 0.0307(10) 0.0232(8) 0.0183(8) 0.0041(7) -0.0008(7) 0.0007(6)
C4A 0.0289(9) 0.0198(8) 0.0185(8) 0.0080(7) 0.0045(7) 0.0040(6)
C5A 0.0253(9) 0.0230(8) 0.0252(9) 0.0019(7) 0.0037(7) 0.0039(7)
C6A 0.0300(10) 0.0246(9) 0.0215(9) 0.0046(7) -0.0005(7) 0.0001(7)
C7A 0.0253(9) 0.0240(8) 0.0190(8) 0.0074(7) 0.0038(7) 0.0037(6)
C8A 0.0263(9) 0.0261(9) 0.0244(9) 0.0036(7) 0.0032(7) 0.0071(7)
C9A 0.0294(10) 0.0289(9) 0.0222(9) 0.0042(7) -0.0015(8) 0.0023(7)
C10A 0.0334(10) 0.0294(9) 0.0201(9) 0.0078(8) 0.0017(8) 0.0079(7)
C11A 0.0360(11) 0.0252(9) 0.0269(10) 0.0011(8) 0.0033(8) 0.0065(7)
C12A 0.0324(10) 0.0245(9) 0.0212(9) 0.0048(7) 0.0009(8) 0.0029(7)
O1B 0.0466(8) 0.0331(7) 0.0204(7) -0.0016(6) -0.0058(6) 0.0049(5)
O2B 0.0383(8) 0.0249(6) 0.0254(7) -0.0036(5) -0.0050(6) -0.0001(5)
O3B 0.0535(9) 0.0314(7) 0.0231(7) -0.0046(6) -0.0050(6) 0.0099(5)
N1B 0.0242(8) 0.0280(8) 0.0202(7) 0.0024(6) 0.0001(6) 0.0032(6)
N2B 0.0219(7) 0.0272(8) 0.0202(7) 0.0027(6) 0.0003(6) 0.0005(6)
N3B 0.0225(7) 0.0254(7) 0.0206(7) 0.0033(6) 0.0006(6) 0.0021(6)
C1B 0.0195(8) 0.0238(8) 0.0170(8) 0.0035(6) 0.0010(6) 0.0013(6)
C2B 0.0224(9) 0.0215(8) 0.0214(9) 0.0001(6) 0.0013(7) 0.0000(6)
C3B 0.0243(9) 0.0212(8) 0.0210(8) 0.0027(7) 0.0025(7) 0.0048(6)
C4B 0.0174(8) 0.0241(8) 0.0186(8) 0.0040(6) 0.0015(6) 0.0003(6)
C5B 0.0216(9) 0.0214(8) 0.0234(9) -0.0002(6) 0.0002(7) -0.0005(6)
C6B 0.0247(9) 0.0234(8) 0.0213(9) 0.0028(7) 0.0034(7) 0.0058(6)
C7B 0.0212(8) 0.0254(8) 0.0169(8) 0.0041(6) -0.0003(7) 0.0013(6)
C8B 0.0247(9) 0.0227(8) 0.0232(9) 0.0027(7) -0.0006(7) 0.0027(7)
C9B 0.0288(10) 0.0279(9) 0.0218(9) 0.0055(7) 0.0016(7) 0.0076(7)
C10B 0.0248(9) 0.0307(9) 0.0204(9) 0.0069(7) 0.0003(7) 0.0004(7)
C11B 0.0248(9) 0.0270(9) 0.0233(9) 0.0019(7) 0.0000(7) 0.0001(7)
C12B 0.0244(9) 0.0250(8) 0.0201(9) 0.0025(7) 0.0007(7) 0.0043(7)
O1C 0.0415(8) 0.0352(7) 0.0198(6) 0.0019(6) 0.0000(6) 0.0044(5)
O2C 0.0429(8) 0.0451(8) 0.0289(7) -0.0069(7) 0.0026(6) 0.0162(6)
O3C 0.0439(8) 0.0386(8) 0.0194(7) 0.0024(6) -0.0044(6) 0.0033(5)
N1C 0.0355(9) 0.0301(8) 0.0178(7) 0.0088(7) 0.0004(6) 0.0038(6)
N2C 0.0282(8) 0.0226(7) 0.0175(7) 0.0057(6) 0.0016(6) 0.0044(5)
N3C 0.0273(8) 0.0224(7) 0.0189(7) 0.0065(6) 0.0014(6) 0.0033(5)
C1C 0.0285(9) 0.0259(9) 0.0158(8) 0.0078(7) 0.0017(7) 0.0043(6)
C2C 0.0256(9) 0.0219(8) 0.0206(9) 0.0015(7) 0.0012(7) 0.0048(6)
C3C 0.0267(9) 0.0247(8) 0.0184(8) 0.0013(7) -0.0019(7) 0.0020(6)
C4C 0.0267(9) 0.0206(8) 0.0182(8) 0.0080(7) 0.0022(7) 0.0035(6)
C5C 0.0263(9) 0.0220(8) 0.0240(9) -0.0002(7) 0.0010(7) 0.0036(7)
C6C 0.0289(10) 0.0257(9) 0.0208(9) 0.0018(7) -0.0008(7) -0.0015(7)
C7C 0.0262(9) 0.0226(8) 0.0161(8) 0.0082(7) 0.0005(7) 0.0014(6)
C8C 0.0266(9) 0.0226(8) 0.0229(9) 0.0046(7) -0.0007(7) 0.0016(7)
C9C 0.0301(10) 0.0255(9) 0.0206(9) 0.0055(7) -0.0042(7) -0.0004(7)
C10C 0.0320(10) 0.0281(9) 0.0175(8) 0.0117(7) 0.0022(7) 0.0040(7)
C11C 0.0278(9) 0.0244(9) 0.0230(9) 0.0029(7) 0.0038(7) 0.0045(7)
C12C 0.0292(9) 0.0240(9) 0.0205(9) 0.0051(7) -0.0004(7) 0.0023(7)
O1D 0.0405(8) 0.0319(7) 0.0187(6) -0.0022(6) -0.0038(6) 0.0035(5)
O2D 0.0359(7) 0.0304(7) 0.0271(7) 0.0002(6) -0.0044(6) -0.0045(5)
O3D 0.0469(8) 0.0423(8) 0.0198(7) 0.0017(6) -0.0033(6) 0.0073(6)
N1D 0.0269(8) 0.0326(8) 0.0203(8) 0.0062(6) 0.0006(6) 0.0014(6)
N2D 0.0220(7) 0.0229(7) 0.0179(7) 0.0018(6) -0.0007(6) 0.0027(5)
N3D 0.0208(7) 0.0231(7) 0.0187(7) 0.0024(5) 0.0008(6) 0.0028(5)
C1D 0.0210(8) 0.0275(9) 0.0162(8) 0.0047(7) -0.0012(7) 0.0000(6)
C2D 0.0245(9) 0.0221(8) 0.0218(9) 0.0018(7) 0.0003(7) 0.0016(6)
C3D 0.0259(9) 0.0214(8) 0.0188(8) 0.0015(7) 0.0003(7) 0.0041(6)
C4D 0.0184(8) 0.0230(8) 0.0188(8) 0.0028(6) 0.0011(6) 0.0015(6)
C5D 0.0251(9) 0.0202(8) 0.0231(9) 0.0011(6) 0.0018(7) 0.0032(6)
C6D 0.0280(9) 0.0250(9) 0.0213(9) 0.0052(7) 0.0040(7) 0.0068(7)
C7D 0.0181(8) 0.0237(8) 0.0191(8) 0.0039(6) 0.0007(6) 0.0021(6)
C8D 0.0239(9) 0.0201(8) 0.0236(9) 0.0033(6) 0.0025(7) 0.0047(6)
C9D 0.0257(9) 0.0247(8) 0.0204(9) 0.0053(7) 0.0025(7) 0.0074(7)
C10D 0.0226(9) 0.0288(9) 0.0186(8) 0.0058(7) 0.0007(7) 0.0015(7)
C11D 0.0256(9) 0.0218(8) 0.0219(9) -0.0004(7) -0.0002(7) 0.0015(6)
C12D 0.0241(9) 0.0230(8) 0.0199(9) 0.0020(7) 0.0018(7) 0.0052(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1A C10A . . 1.354(2) no
O1A H1A . . 0.8400 no
O2A N1A . . 1.223(2) no
O3A N1A . . 1.2258(19) no
N1A C1A . . 1.467(2) no
N2A N3A . . 1.2601(19) yes
N2A C4A . . 1.421(2) yes
N3A C7A . . 1.414(2) yes
C1A C6A . . 1.376(2) no
C1A C2A . . 1.385(2) no
C2A C3A . . 1.383(2) no
C2A H2A . . 0.9500 no
C3A C4A . . 1.394(2) no
C3A H3A . . 0.9500 no
C4A C5A . . 1.394(2) no
C5A C6A . . 1.378(2) no
C5A H5A . . 0.9500 no
C6A H6A . . 0.9500 no
C7A C8A . . 1.391(2) no
C7A C12A . . 1.399(2) no
C8A C9A . . 1.378(2) no
C8A H8A . . 0.9500 no
C9A C10A . . 1.388(2) no
C9A H9A . . 0.9500 no
C10A C11A . . 1.387(2) no
C11A C12A . . 1.374(3) no
C11A H11A . . 0.9500 no
C12A H12A . . 0.9500 no
O1B C10B . . 1.356(2) no
O1B H1B . . 0.8400 no
O2B N1B . . 1.2271(18) no
O3B N1B . . 1.2212(18) no
N1B C1B . . 1.465(2) no
N2B N3B . . 1.263(2) yes
N2B C4B . . 1.424(2) yes
N3B C7B . . 1.416(2) yes
C1B C6B . . 1.376(2) no
C1B C2B . . 1.386(2) no
C2B C3B . . 1.383(2) no
C2B H2B . . 0.9500 no
C3B C4B . . 1.394(2) no
C3B H3B . . 0.9500 no
C4B C5B . . 1.387(2) no
C5B C6B . . 1.379(2) no
C5B H5B . . 0.9500 no
C6B H6B . . 0.9500 no
C7B C8B . . 1.391(2) no
C7B C12B . . 1.401(2) no
C8B C9B . . 1.381(2) no
C8B H8B . . 0.9500 no
C9B C10B . . 1.388(2) no
C9B H9B . . 0.9500 no
C10B C11B . . 1.394(2) no
C11B C12B . . 1.374(2) no
C11B H11B . . 0.9500 no
C12B H12B . . 0.9500 no
O1C C10C . . 1.355(2) no
O1C H1C . . 0.8400 no
O2C N1C . . 1.222(2) no
O3C N1C . . 1.2351(18) no
N1C C1C . . 1.463(2) no
N2C N3C . . 1.2571(19) yes
N2C C4C . . 1.423(2) yes
N3C C7C . . 1.418(2) yes
C1C C6C . . 1.376(2) no
C1C C2C . . 1.385(2) no
C2C C3C . . 1.379(2) no
C2C H2C . . 0.9500 no
C3C C4C . . 1.394(2) no
C3C H3C . . 0.9500 no
C4C C5C . . 1.388(2) no
C5C C6C . . 1.380(2) no
C5C H5C . . 0.9500 no
C6C H6C . . 0.9500 no
C7C C8C . . 1.390(2) no
C7C C12C . . 1.399(2) no
C8C C9C . . 1.388(2) no
C8C H8C . . 0.9500 no
C9C C10C . . 1.388(3) no
C9C H9C . . 0.9500 no
C10C C11C . . 1.396(2) no
C11C C12C . . 1.373(2) no
C11C H11C . . 0.9500 no
C12C H12C . . 0.9500 no
O1D C10D . . 1.357(2) no
O1D H1D . . 0.8400 no
O2D N1D . . 1.2274(19) no
O3D N1D . . 1.2311(19) no
N1D C1D . . 1.460(2) no
N2D N3D . . 1.2616(19) yes
N2D C4D . . 1.424(2) yes
N3D C7D . . 1.418(2) yes
C1D C6D . . 1.373(2) no
C1D C2D . . 1.389(2) no
C2D C3D . . 1.377(2) no
C2D H2D . . 0.9500 no
C3D C4D . . 1.392(2) no
C3D H3D . . 0.9500 no
C4D C5D . . 1.385(2) no
C5D C6D . . 1.389(2) no
C5D H5D . . 0.9500 no
C6D H6D . . 0.9500 no
C7D C8D . . 1.390(2) no
C7D C12D . . 1.396(2) no
C8D C9D . . 1.387(2) no
C8D H8D . . 0.9500 no
C9D C10D . . 1.386(2) no
C9D H9D . . 0.9500 no
C10D C11D . . 1.395(2) no
C11D C12D . . 1.374(2) no
C11D H11D . . 0.9500 no
C12D H12D . . 0.9500 no