#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202267.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_2202267
loop_
_publ_author_name
'Mark A. Rodriguez'
'Scott D. Bunge'
_publ_section_title
;
Diphenylamine
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1123
_journal_page_last               o1125
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C12 H11 N'
_chemical_formula_moiety         'C12 H11 N'
_chemical_formula_sum            'C12 H11 N'
_chemical_formula_weight         169.22
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.845(6)
_cell_angle_beta                 88.531(6)
_cell_angle_gamma                89.856(5)
_cell_formula_units_Z            16
_cell_length_a                   9.853(3)
_cell_length_b                   9.882(3)
_cell_length_c                   37.944(11)
_cell_measurement_temperature    168(2)
_cell_volume                     3672.0(19)
_diffrn_ambient_temperature      168(2)
_exptl_crystal_density_diffrn    1.224
_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               2202267
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
N1 0.13598(19) 0.42686(19) 0.38694(5) 0.0368(5) Uani d . 1 . . N
H101 0.171(2) 0.488(2) 0.3991(6) 0.044 Uiso d . 1 . . H
N2 0.64458(19) 0.3982(2) 0.38724(5) 0.0413(5) Uani d . 1 . . N
H102 0.716(2) 0.412(2) 0.3970(6) 0.050 Uiso d . 1 . . H
N3 0.14295(18) 0.8919(2) 0.38735(5) 0.0378(5) Uani d . 1 . . N
H103 0.067(2) 0.910(2) 0.3961(6) 0.045 Uiso d . 1 . . H
N4 0.64286(18) 0.92633(19) 0.38582(5) 0.0352(5) Uani d . 1 . . N
H104 0.606(2) 0.989(2) 0.3962(6) 0.042 Uiso d . 1 . . H
N5 0.3380(2) 0.33858(19) 0.11404(5) 0.0380(5) Uani d . 1 . . N
H105 0.363(2) 0.269(2) 0.1056(6) 0.046 Uiso d . 1 . . H
N6 0.36809(18) 0.83548(19) 0.11362(5) 0.0351(5) Uani d . 1 . . N
H106 0.935(2) 0.372(2) 0.1030(6) 0.042 Uiso d . 1 . . H
N7 0.87182(18) 0.3299(2) 0.11403(5) 0.0373(5) Uani d . 1 . . N
H107 0.437(2) 0.804(2) 0.1025(6) 0.045 Uiso d . 1 . . H
N8 0.8423(2) 0.83821(19) 0.11053(5) 0.0399(5) Uani d . 1 . . N
H108 0.863(2) 0.914(2) 0.1009(6) 0.048 Uiso d . 1 . . H
C1 0.0695(2) 0.3211(2) 0.40782(6) 0.0309(5) Uani d . 1 . . C
C2 -0.0192(2) 0.2310(2) 0.39418(6) 0.0348(5) Uani d . 1 . . C
H2 -0.0350 0.2387 0.3695 0.042 Uiso calc R 1 . . H
C3 -0.0840(2) 0.1306(2) 0.41660(7) 0.0402(6) Uani d . 1 . . C
H3 -0.1447 0.0705 0.4070 0.048 Uiso calc R 1 . . H
C4 -0.0625(2) 0.1157(2) 0.45261(7) 0.0469(7) Uani d . 1 . . C
H4 -0.1069 0.0458 0.4678 0.056 Uiso calc R 1 . . H
C5 0.0258(2) 0.2057(3) 0.46614(7) 0.0481(7) Uani d . 1 . . C
H5 0.0416 0.1973 0.4909 0.058 Uiso calc R 1 . . H
C6 0.0905(2) 0.3066(2) 0.44423(6) 0.0409(6) Uani d . 1 . . C
H6 0.1501 0.3672 0.4540 0.049 Uiso calc R 1 . . H
C7 0.13700(19) 0.4567(2) 0.34987(6) 0.0293(5) Uani d . 1 . . C
C8 0.1563(2) 0.3571(2) 0.32681(6) 0.0335(5) Uani d . 1 . . C
H8 0.1657 0.2643 0.3360 0.040 Uiso calc R 1 . . H
C9 0.1618(2) 0.3932(2) 0.29065(6) 0.0357(6) Uani d . 1 . . C
H9 0.1731 0.3246 0.2751 0.043 Uiso calc R 1 . . H
C10 0.1511(2) 0.5285(2) 0.27670(6) 0.0386(6) Uani d . 1 . . C
H10 0.1553 0.5526 0.2518 0.046 Uiso calc R 1 . . H
C11 0.1341(2) 0.6280(2) 0.29949(6) 0.0365(6) Uani d . 1 . . C
H11 0.1285 0.7210 0.2903 0.044 Uiso calc R 1 . . H
C12 0.1254(2) 0.5920(2) 0.33560(6) 0.0333(5) Uani d . 1 . . C
H12 0.1112 0.6607 0.3510 0.040 Uiso calc R 1 . . H
C13 0.5614(2) 0.3051(2) 0.40791(6) 0.0332(5) Uani d . 1 . . C
C14 0.4525(2) 0.2365(2) 0.39480(6) 0.0370(6) Uani d . 1 . . C
H14 0.4297 0.2540 0.3706 0.044 Uiso calc R 1 . . H
C15 0.3784(2) 0.1431(2) 0.41722(7) 0.0419(6) Uani d . 1 . . C
H15 0.3038 0.0981 0.4082 0.050 Uiso calc R 1 . . H
C16 0.4102(3) 0.1138(2) 0.45242(7) 0.0494(7) Uani d . 1 . . C
H16 0.3591 0.0487 0.4675 0.059 Uiso calc R 1 . . H
C17 0.5178(3) 0.1813(3) 0.46534(7) 0.0521(7) Uani d . 1 . . C
H17 0.5408 0.1622 0.4895 0.063 Uiso calc R 1 . . H
C18 0.5923(2) 0.2757(2) 0.44359(6) 0.0438(6) Uani d . 1 . . C
H18 0.6656 0.3214 0.4530 0.053 Uiso calc R 1 . . H
C19 0.6374(2) 0.4482(2) 0.35146(6) 0.0302(5) Uani d . 1 . . C
C20 0.5168(2) 0.4794(2) 0.33441(6) 0.0370(6) Uani d . 1 . . C
H20 0.4330 0.4672 0.3473 0.044 Uiso calc R 1 . . H
C21 0.5168(2) 0.5279(2) 0.29897(6) 0.0409(6) Uani d . 1 . . C
H21 0.4330 0.5468 0.2876 0.049 Uiso calc R 1 . . H
C22 0.6376(2) 0.5494(2) 0.27959(7) 0.0418(6) Uani d . 1 . . C
H22 0.6371 0.5815 0.2551 0.050 Uiso calc R 1 . . H
C23 0.7589(2) 0.5233(2) 0.29664(6) 0.0398(6) Uani d . 1 . . C
H23 0.8425 0.5397 0.2839 0.048 Uiso calc R 1 . . H
C24 0.7588(2) 0.4734(2) 0.33206(6) 0.0353(6) Uani d . 1 . . C
H24 0.8428 0.4559 0.3434 0.042 Uiso calc R 1 . . H
C25 0.2180(2) 0.8003(2) 0.40976(6) 0.0331(5) Uani d . 1 . . C
C26 0.3277(2) 0.7244(2) 0.39826(6) 0.0364(6) Uani d . 1 . . C
H26 0.3575 0.7363 0.3741 0.044 Uiso calc R 1 . . H
C27 0.3924(2) 0.6321(2) 0.42225(7) 0.0424(6) Uani d . 1 . . C
H27 0.4680 0.5825 0.4144 0.051 Uiso calc R 1 . . H
C28 0.3498(3) 0.6105(3) 0.45722(7) 0.0528(7) Uani d . 1 . . C
H28 0.3943 0.5457 0.4733 0.063 Uiso calc R 1 . . H
C29 0.2407(3) 0.6849(3) 0.46862(7) 0.0539(7) Uani d . 1 . . C
H29 0.2101 0.6712 0.4927 0.065 Uiso calc R 1 . . H
C30 0.1763(2) 0.7789(2) 0.44510(6) 0.0421(6) Uani d . 1 . . C
H30 0.1022 0.8299 0.4533 0.051 Uiso calc R 1 . . H
C31 0.1664(2) 0.9407(2) 0.35165(6) 0.0294(5) Uani d . 1 . . C
C32 0.2960(2) 0.9664(2) 0.33715(6) 0.0339(5) Uani d . 1 . . C
H32 0.3731 0.9513 0.3516 0.041 Uiso calc R 1 . . H
C33 0.3125(2) 1.0138(2) 0.30175(6) 0.0382(6) Uani d . 1 . . C
H33 0.4015 1.0292 0.2919 0.046 Uiso calc R 1 . . H
C34 0.2022(2) 1.0393(2) 0.28027(6) 0.0395(6) Uani d . 1 . . C
H34 0.2148 1.0704 0.2558 0.047 Uiso calc R 1 . . H
C35 0.0727(2) 1.0186(2) 0.29498(6) 0.0376(6) Uani d . 1 . . C
H35 -0.0041 1.0383 0.2807 0.045 Uiso calc R 1 . . H
C36 0.0548(2) 0.9699(2) 0.33000(6) 0.0334(5) Uani d . 1 . . C
H36 -0.0345 0.9557 0.3397 0.040 Uiso calc R 1 . . H
C37 0.7050(2) 0.8233(2) 0.40769(6) 0.0296(5) Uani d . 1 . . C
C38 0.8036(2) 0.7367(2) 0.39552(6) 0.0322(5) Uani d . 1 . . C
H38 0.8307 0.7456 0.3712 0.039 Uiso calc R 1 . . H
C39 0.8622(2) 0.6375(2) 0.41903(6) 0.0392(6) Uani d . 1 . . C
H39 0.9296 0.5793 0.4105 0.047 Uiso calc R 1 . . H
C40 0.8247(2) 0.6215(2) 0.45450(7) 0.0446(6) Uani d . 1 . . C
H40 0.8649 0.5525 0.4703 0.053 Uiso calc R 1 . . H
C41 0.7272(2) 0.7080(3) 0.46674(7) 0.0475(6) Uani d . 1 . . C
H41 0.7007 0.6988 0.4911 0.057 Uiso calc R 1 . . H
C42 0.6686(2) 0.8073(2) 0.44362(6) 0.0397(6) Uani d . 1 . . C
H42 0.6021 0.8659 0.4524 0.048 Uiso calc R 1 . . H
C43 0.66403(19) 0.9595(2) 0.34913(6) 0.0282(5) Uani d . 1 . . C
C44 0.6799(2) 1.0962(2) 0.33574(6) 0.0324(5) Uani d . 1 . . C
H44 0.6813 1.1642 0.3516 0.039 Uiso calc R 1 . . H
C45 0.6937(2) 1.1332(2) 0.29975(6) 0.0362(6) Uani d . 1 . . C
H45 0.7016 1.2267 0.2910 0.043 Uiso calc R 1 . . H
C46 0.6960(2) 1.0351(2) 0.27617(6) 0.0355(5) Uani d . 1 . . C
H46 0.7067 1.0604 0.2514 0.043 Uiso calc R 1 . . H
C47 0.6823(2) 0.8995(2) 0.28947(6) 0.0349(5) Uani d . 1 . . C
H47 0.6852 0.8314 0.2736 0.042 Uiso calc R 1 . . H
C48 0.6646(2) 0.8618(2) 0.32526(6) 0.0314(5) Uani d . 1 . . C
H48 0.6528 0.7685 0.3338 0.038 Uiso calc R 1 . . H
C49 0.3680(2) 0.3425(2) 0.14979(6) 0.0300(5) Uani d . 1 . . C
C50 0.3920(2) 0.2195(2) 0.17057(6) 0.0327(5) Uani d . 1 . . C
H50 0.3862 0.1363 0.1603 0.039 Uiso calc R 1 . . H
C51 0.4240(2) 0.2174(2) 0.20575(6) 0.0365(6) Uani d . 1 . . C
H51 0.4413 0.1330 0.2194 0.044 Uiso calc R 1 . . H
C52 0.4312(2) 0.3372(2) 0.22143(6) 0.0410(6) Uani d . 1 . . C
H52 0.4506 0.3357 0.2459 0.049 Uiso calc R 1 . . H
C53 0.4096(2) 0.4591(2) 0.20088(6) 0.0404(6) Uani d . 1 . . C
H53 0.4148 0.5419 0.2114 0.048 Uiso calc R 1 . . H
C54 0.3806(2) 0.4631(2) 0.16525(6) 0.0360(6) Uani d . 1 . . C
H54 0.3692 0.5481 0.1514 0.043 Uiso calc R 1 . . H
C55 0.2557(2) 0.4239(2) 0.09188(6) 0.0325(5) Uani d . 1 . . C
C56 0.2533(2) 0.4005(2) 0.05641(6) 0.0417(6) Uani d . 1 . . C
H56 0.3096 0.3316 0.0482 0.050 Uiso calc R 1 . . H
C57 0.1700(3) 0.4762(3) 0.03292(7) 0.0507(7) Uani d . 1 . . C
H57 0.1686 0.4578 0.0089 0.061 Uiso calc R 1 . . H
C58 0.0892(2) 0.5782(3) 0.04421(7) 0.0503(7) Uani d . 1 . . C
H58 0.0325 0.6306 0.0281 0.060 Uiso calc R 1 . . H
C59 0.0921(2) 0.6029(2) 0.07928(7) 0.0430(6) Uani d . 1 . . C
H59 0.0374 0.6735 0.0872 0.052 Uiso calc R 1 . . H
C60 0.1733(2) 0.5266(2) 0.10324(6) 0.0356(6) Uani d . 1 . . C
H60 0.1729 0.5442 0.1274 0.043 Uiso calc R 1 . . H
C61 0.3818(2) 0.8385(2) 0.15033(6) 0.0284(5) Uani d . 1 . . C
C62 0.2712(2) 0.8254(2) 0.17404(6) 0.0315(5) Uani d . 1 . . C
H62 0.1822 0.8171 0.1655 0.038 Uiso calc R 1 . . H
C63 0.2907(2) 0.8243(2) 0.20993(6) 0.0354(5) Uani d . 1 . . C
H63 0.2143 0.8180 0.2258 0.042 Uiso calc R 1 . . H
C64 0.4198(2) 0.8323(2) 0.22322(6) 0.0370(6) Uani d . 1 . . C
H64 0.4323 0.8300 0.2480 0.044 Uiso calc R 1 . . H
C65 0.5304(2) 0.8436(2) 0.19979(6) 0.0364(6) Uani d . 1 . . C
H65 0.6195 0.8482 0.2086 0.044 Uiso calc R 1 . . H
C66 0.5117(2) 0.8483(2) 0.16369(6) 0.0315(5) Uani d . 1 . . C
H66 0.5880 0.8582 0.1478 0.038 Uiso calc R 1 . . H
C67 0.2761(2) 0.9096(2) 0.09156(6) 0.0305(5) Uani d . 1 . . C
C68 0.2776(2) 0.8898(2) 0.05576(6) 0.0414(6) Uani d . 1 . . C
H68 0.3397 0.8268 0.0471 0.050 Uiso calc R 1 . . H
C69 0.1897(2) 0.9607(2) 0.03259(6) 0.0471(6) Uani d . 1 . . C
H69 0.1917 0.9455 0.0083 0.057 Uiso calc R 1 . . H
C70 0.0987(2) 1.0539(2) 0.04466(7) 0.0465(7) Uani d . 1 . . C
H70 0.0380 1.1023 0.0288 0.056 Uiso calc R 1 . . H
C71 0.0979(2) 1.0750(2) 0.07989(6) 0.0401(6) Uani d . 1 . . C
H71 0.0368 1.1397 0.0882 0.048 Uiso calc R 1 . . H
C72 0.1844(2) 1.0040(2) 0.10359(6) 0.0329(5) Uani d . 1 . . C
H72 0.1815 1.0195 0.1279 0.040 Uiso calc R 1 . . H
C73 0.8827(2) 0.3147(2) 0.15112(6) 0.0293(5) Uani d . 1 . . C
C74 0.7721(2) 0.3263(2) 0.17405(6) 0.0306(5) Uani d . 1 . . C
H74 0.6838 0.3407 0.1649 0.037 Uiso calc R 1 . . H
C75 0.7905(2) 0.3168(2) 0.21023(6) 0.0345(5) Uani d . 1 . . C
H75 0.7141 0.3230 0.2258 0.041 Uiso calc R 1 . . H
C76 0.9189(2) 0.2986(2) 0.22427(6) 0.0368(6) Uani d . 1 . . C
H76 0.9304 0.2927 0.2492 0.044 Uiso calc R 1 . . H
C77 1.0298(2) 0.2890(2) 0.20151(6) 0.0368(6) Uani d . 1 . . C
H77 1.1183 0.2781 0.2108 0.044 Uiso calc R 1 . . H
C78 1.0120(2) 0.2952(2) 0.16530(6) 0.0327(5) Uani d . 1 . . C
H78 1.0883 0.2861 0.1499 0.039 Uiso calc R 1 . . H
C79 0.7745(2) 0.2743(2) 0.09372(6) 0.0301(5) Uani d . 1 . . C
C80 0.7769(2) 0.3127(2) 0.05727(6) 0.0410(6) Uani d . 1 . . C
H80 0.8421 0.3773 0.0472 0.049 Uiso calc R 1 . . H
C81 0.6857(2) 0.2583(2) 0.03556(7) 0.0475(6) Uani d . 1 . . C
H81 0.6881 0.2866 0.0108 0.057 Uiso calc R 1 . . H
C82 0.5907(2) 0.1626(2) 0.04964(7) 0.0454(6) Uani d . 1 . . C
H82 0.5283 0.1245 0.0348 0.055 Uiso calc R 1 . . H
C83 0.5889(2) 0.1243(2) 0.08546(6) 0.0382(6) Uani d . 1 . . C
H83 0.5243 0.0587 0.0953 0.046 Uiso calc R 1 . . H
C84 0.6787(2) 0.1787(2) 0.10787(6) 0.0324(5) Uani d . 1 . . C
H84 0.6748 0.1509 0.1326 0.039 Uiso calc R 1 . . H
C85 0.8699(2) 0.8170(2) 0.14670(6) 0.0307(5) Uani d . 1 . . C
C86 0.8823(2) 0.6884(2) 0.16535(6) 0.0365(6) Uani d . 1 . . C
H86 0.8727 0.6092 0.1535 0.044 Uiso calc R 1 . . H
C87 0.9085(2) 0.6763(2) 0.20100(6) 0.0421(6) Uani d . 1 . . C
H87 0.9143 0.5881 0.2136 0.050 Uiso calc R 1 . . H
C88 0.9267(2) 0.7888(2) 0.21893(6) 0.0415(6) Uani d . 1 . . C
H88 0.9434 0.7785 0.2436 0.050 Uiso calc R 1 . . H
C89 0.9202(2) 0.9169(2) 0.20044(6) 0.0372(6) Uani d . 1 . . C
H89 0.9348 0.9954 0.2123 0.045 Uiso calc R 1 . . H
C90 0.8924(2) 0.9308(2) 0.16474(6) 0.0322(5) Uani d . 1 . . C
H90 0.8885 1.0193 0.1522 0.039 Uiso calc R 1 . . H
C91 0.7586(2) 0.7658(2) 0.08992(6) 0.0330(5) Uani d . 1 . . C
C92 0.7531(2) 0.8125(2) 0.05406(6) 0.0443(6) Uani d . 1 . . C
H92 0.8071 0.8881 0.0447 0.053 Uiso calc R 1 . . H
C93 0.6696(3) 0.7500(3) 0.03204(7) 0.0539(7) Uani d . 1 . . C
H93 0.6662 0.7835 0.0077 0.065 Uiso calc R 1 . . H
C94 0.5907(2) 0.6387(3) 0.04506(7) 0.0513(7) Uani d . 1 . . C
H94 0.5336 0.5956 0.0298 0.062 Uiso calc R 1 . . H
C95 0.5970(2) 0.5925(2) 0.08037(7) 0.0436(6) Uani d . 1 . . C
H95 0.5438 0.5159 0.0895 0.052 Uiso calc R 1 . . H
C96 0.6788(2) 0.6544(2) 0.10315(6) 0.0369(6) Uani d . 1 . . C
H96 0.6805 0.6212 0.1276 0.044 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
N1 0.0443(12) 0.0315(11) 0.0353(13) -0.0093(9) -0.0060(9) -0.0051(9)
N2 0.0309(11) 0.0549(13) 0.0378(13) -0.0117(10) -0.0089(9) -0.0005(10)
N3 0.0304(11) 0.0461(12) 0.0349(13) 0.0092(9) 0.0072(9) 0.0026(10)
N4 0.0401(12) 0.0329(12) 0.0324(13) 0.0076(9) 0.0033(9) -0.0038(9)
N5 0.0482(12) 0.0309(11) 0.0363(13) 0.0116(9) -0.0070(10) -0.0085(9)
N6 0.0309(11) 0.0426(12) 0.0327(12) 0.0077(9) -0.0019(9) -0.0076(9)
N7 0.0314(11) 0.0474(13) 0.0320(13) -0.0126(9) 0.0016(9) 0.0004(9)
N8 0.0538(13) 0.0315(11) 0.0335(13) -0.0107(10) -0.0040(10) 0.0017(9)
C1 0.0283(12) 0.0279(12) 0.0363(14) 0.0062(9) -0.0002(10) -0.0025(10)
C2 0.0321(12) 0.0322(13) 0.0396(14) 0.0019(10) -0.0031(11) -0.0012(11)
C3 0.0352(13) 0.0336(14) 0.0512(17) -0.0019(10) 0.0010(12) -0.0022(12)
C4 0.0432(15) 0.0460(16) 0.0481(18) -0.0003(12) 0.0091(13) 0.0081(13)
C5 0.0477(15) 0.0592(17) 0.0360(16) 0.0026(13) 0.0035(12) -0.0001(13)
C6 0.0406(14) 0.0450(15) 0.0375(15) -0.0013(11) -0.0023(11) -0.0062(12)
C7 0.0236(11) 0.0300(12) 0.0344(14) -0.0009(9) -0.0044(10) -0.0035(10)
C8 0.0291(12) 0.0284(12) 0.0431(15) -0.0006(9) -0.0044(11) -0.0034(11)
C9 0.0320(13) 0.0347(13) 0.0416(16) -0.0013(10) -0.0020(11) -0.0093(11)
C10 0.0356(13) 0.0432(15) 0.0363(15) -0.0040(11) -0.0045(11) -0.0001(12)
C11 0.0377(13) 0.0293(13) 0.0415(16) -0.0012(10) -0.0063(11) 0.0015(11)
C12 0.0308(12) 0.0289(12) 0.0415(15) -0.0003(9) -0.0043(11) -0.0084(11)
C13 0.0308(12) 0.0319(13) 0.0372(15) 0.0030(10) 0.0027(10) -0.0062(11)
C14 0.0336(13) 0.0368(13) 0.0411(15) 0.0007(10) 0.0003(11) -0.0075(11)
C15 0.0345(13) 0.0349(14) 0.0572(18) -0.0006(10) 0.0058(12) -0.0103(12)
C16 0.0499(16) 0.0427(15) 0.0533(19) 0.0001(12) 0.0125(14) 0.0019(13)
C17 0.0572(17) 0.0606(18) 0.0362(16) 0.0039(14) 0.0024(13) 0.0051(13)
C18 0.0433(14) 0.0498(16) 0.0384(16) -0.0022(12) -0.0046(12) -0.0042(12)
C19 0.0318(12) 0.0241(12) 0.0352(14) -0.0010(9) -0.0046(10) -0.0047(10)
C20 0.0262(12) 0.0388(14) 0.0465(16) -0.0008(10) -0.0022(11) -0.0067(12)
C21 0.0376(14) 0.0367(14) 0.0488(17) -0.0021(11) -0.0151(12) -0.0024(12)
C22 0.0513(16) 0.0318(13) 0.0422(16) -0.0043(11) -0.0066(13) -0.0018(11)
C23 0.0417(14) 0.0314(13) 0.0454(16) -0.0022(10) 0.0076(12) -0.0023(11)
C24 0.0264(12) 0.0305(13) 0.0485(16) -0.0024(9) -0.0035(11) -0.0010(11)
C25 0.0298(12) 0.0346(13) 0.0352(14) -0.0054(10) -0.0038(10) -0.0039(11)
C26 0.0375(13) 0.0344(13) 0.0382(15) -0.0015(10) -0.0057(11) -0.0072(11)
C27 0.0391(14) 0.0340(14) 0.0550(18) -0.0007(11) -0.0115(13) -0.0063(12)
C28 0.0546(17) 0.0451(16) 0.057(2) -0.0040(13) -0.0198(15) 0.0074(14)
C29 0.0588(18) 0.0618(18) 0.0388(16) -0.0116(14) -0.0080(14) 0.0077(14)
C30 0.0429(14) 0.0484(15) 0.0347(15) -0.0022(11) 0.0006(12) -0.0030(12)
C31 0.0296(12) 0.0242(12) 0.0345(14) 0.0006(9) -0.0002(10) -0.0038(10)
C32 0.0275(12) 0.0352(13) 0.0387(15) -0.0013(10) -0.0030(10) -0.0027(11)
C33 0.0313(13) 0.0388(14) 0.0434(16) 0.0012(10) 0.0075(11) -0.0020(11)
C34 0.0487(15) 0.0317(13) 0.0366(15) 0.0016(11) 0.0041(12) 0.0013(11)
C35 0.0393(14) 0.0310(13) 0.0425(16) 0.0026(10) -0.0083(12) -0.0019(11)
C36 0.0252(12) 0.0284(12) 0.0462(16) 0.0005(9) 0.0016(11) -0.0026(11)
C37 0.0286(12) 0.0293(12) 0.0309(14) -0.0049(9) -0.0016(10) -0.0028(10)
C38 0.0316(12) 0.0324(13) 0.0327(14) -0.0019(10) 0.0000(10) -0.0039(10)
C39 0.0340(13) 0.0355(14) 0.0483(17) 0.0009(10) -0.0043(12) -0.0049(12)
C40 0.0485(15) 0.0398(15) 0.0438(17) -0.0005(12) -0.0108(13) 0.0052(12)
C41 0.0494(16) 0.0579(17) 0.0340(15) -0.0026(13) -0.0015(12) 0.0011(13)
C42 0.0391(14) 0.0428(15) 0.0377(15) -0.0012(11) 0.0005(11) -0.0067(12)
C43 0.0214(11) 0.0309(12) 0.0324(14) 0.0013(9) 0.0005(9) -0.0038(10)
C44 0.0309(12) 0.0264(12) 0.0407(15) 0.0018(9) 0.0018(10) -0.0073(10)
C45 0.0358(13) 0.0285(13) 0.0432(16) -0.0017(10) 0.0016(11) 0.0008(11)
C46 0.0349(13) 0.0380(14) 0.0327(14) 0.0004(10) 0.0011(10) -0.0002(11)
C47 0.0337(13) 0.0307(13) 0.0415(16) 0.0033(10) -0.0046(11) -0.0091(11)
C48 0.0299(12) 0.0277(12) 0.0363(15) -0.0009(9) -0.0054(10) -0.0006(10)
C49 0.0241(11) 0.0308(13) 0.0354(14) 0.0003(9) -0.0008(10) -0.0049(10)
C50 0.0287(12) 0.0260(12) 0.0441(15) -0.0013(9) 0.0002(11) -0.0077(11)
C51 0.0294(12) 0.0369(14) 0.0418(16) -0.0001(10) 0.0007(11) 0.0019(11)
C52 0.0360(13) 0.0511(16) 0.0374(15) 0.0025(11) -0.0059(11) -0.0105(12)
C53 0.0384(14) 0.0372(14) 0.0485(17) 0.0029(11) -0.0049(12) -0.0179(12)
C54 0.0372(13) 0.0264(12) 0.0448(16) -0.0003(10) -0.0021(11) -0.0048(11)
C55 0.0306(12) 0.0305(13) 0.0356(15) -0.0047(10) -0.0014(10) 0.0006(11)
C56 0.0471(15) 0.0402(14) 0.0376(16) -0.0006(11) -0.0010(12) -0.0027(12)
C57 0.0614(17) 0.0509(17) 0.0390(16) -0.0074(14) -0.0091(13) 0.0009(13)
C58 0.0462(15) 0.0487(17) 0.0528(19) -0.0016(13) -0.0132(13) 0.0125(14)
C59 0.0335(13) 0.0381(14) 0.0559(18) 0.0004(11) 0.0000(12) 0.0012(13)
C60 0.0325(13) 0.0348(13) 0.0392(14) -0.0025(10) 0.0019(11) -0.0032(11)
C61 0.0299(12) 0.0227(11) 0.0329(14) 0.0026(9) -0.0030(10) -0.0039(10)
C62 0.0259(12) 0.0304(12) 0.0381(15) -0.0008(9) -0.0018(10) -0.0028(10)
C63 0.0317(13) 0.0368(13) 0.0370(15) 0.0005(10) 0.0044(11) -0.0021(11)
C64 0.0425(14) 0.0377(14) 0.0314(14) 0.0031(11) -0.0041(11) -0.0050(11)
C65 0.0294(12) 0.0394(14) 0.0417(16) 0.0020(10) -0.0073(11) -0.0086(11)
C66 0.0263(12) 0.0325(13) 0.0361(14) 0.0032(9) -0.0001(10) -0.0052(10)
C67 0.0306(12) 0.0273(12) 0.0335(14) -0.0055(9) -0.0015(10) -0.0021(10)
C68 0.0474(15) 0.0420(14) 0.0349(15) 0.0011(11) -0.0012(12) -0.0041(11)
C69 0.0615(17) 0.0489(16) 0.0306(15) -0.0039(13) -0.0079(13) -0.0010(12)
C70 0.0474(15) 0.0447(15) 0.0456(17) -0.0007(12) -0.0126(13) 0.0068(13)
C71 0.0358(13) 0.0349(14) 0.0483(17) 0.0015(10) -0.0035(12) 0.0023(12)
C72 0.0327(12) 0.0321(13) 0.0348(14) -0.0029(10) -0.0026(10) -0.0065(11)
C73 0.0294(12) 0.0216(11) 0.0367(14) -0.0028(9) -0.0010(10) -0.0019(10)
C74 0.0240(12) 0.0283(12) 0.0394(15) -0.0011(9) -0.0023(10) -0.0025(10)
C75 0.0298(12) 0.0338(13) 0.0397(15) -0.0020(10) 0.0033(11) -0.0046(11)
C76 0.0402(14) 0.0362(13) 0.0338(14) -0.0062(10) -0.0040(11) -0.0019(11)
C77 0.0290(13) 0.0389(14) 0.0422(16) -0.0026(10) -0.0055(11) -0.0017(11)
C78 0.0260(12) 0.0310(13) 0.0405(15) -0.0007(9) 0.0023(10) -0.0015(10)
C79 0.0270(12) 0.0304(12) 0.0331(14) 0.0037(9) 0.0000(10) -0.0043(10)
C80 0.0443(14) 0.0425(15) 0.0353(15) -0.0021(11) 0.0024(11) -0.0004(11)
C81 0.0582(17) 0.0517(16) 0.0332(15) 0.0048(13) -0.0061(13) -0.0064(12)
C82 0.0480(15) 0.0458(15) 0.0455(17) 0.0014(12) -0.0127(13) -0.0160(13)
C83 0.0325(13) 0.0337(13) 0.0490(17) -0.0021(10) -0.0037(11) -0.0067(12)
C84 0.0295(12) 0.0322(13) 0.0346(14) 0.0015(10) -0.0026(10) 0.0001(10)
C85 0.0257(11) 0.0312(13) 0.0350(14) 0.0003(9) 0.0000(10) -0.0023(10)
C86 0.0381(13) 0.0275(13) 0.0440(16) 0.0009(10) -0.0030(11) -0.0033(11)
C87 0.0398(14) 0.0342(14) 0.0493(17) -0.0032(11) -0.0059(12) 0.0103(12)
C88 0.0330(13) 0.0527(16) 0.0376(15) -0.0044(11) -0.0056(11) 0.0026(12)
C89 0.0290(12) 0.0402(14) 0.0433(16) 0.0003(10) -0.0034(11) -0.0086(12)
C90 0.0294(12) 0.0256(12) 0.0409(15) 0.0022(9) -0.0017(10) -0.0003(10)
C91 0.0320(12) 0.0318(13) 0.0365(15) 0.0022(10) -0.0010(10) -0.0100(11)
C92 0.0503(15) 0.0442(15) 0.0380(16) -0.0010(12) -0.0029(12) -0.0019(12)
C93 0.0635(18) 0.0588(18) 0.0410(17) 0.0092(14) -0.0112(14) -0.0102(14)
C94 0.0475(16) 0.0543(17) 0.0566(19) 0.0023(13) -0.0130(14) -0.0243(14)
C95 0.0340(14) 0.0385(14) 0.0604(19) -0.0007(11) -0.0005(13) -0.0152(13)
C96 0.0350(13) 0.0366(14) 0.0396(15) -0.0009(10) 0.0005(11) -0.0070(11)
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
N1 C1 . 1.396(3) ?
N1 C7 . 1.406(3) ?
N1 H101 . 0.88(2) ?
N2 C13 . 1.396(3) ?
N2 C19 . 1.397(3) ?
N2 H102 . 0.82(2) ?
N3 C25 . 1.398(3) ?
N3 C31 . 1.402(3) ?
N3 H103 . 0.84(2) ?
N4 C37 . 1.393(3) ?
N4 C43 . 1.406(3) ?
N4 H104 . 0.84(2) ?
N5 C55 . 1.398(3) ?
N5 C49 . 1.400(3) ?
N5 H105 . 0.82(2) ?
N6 C67 . 1.401(3) ?
N6 C61 . 1.406(3) ?
N6 H107 . 0.87(2) ?
N7 C79 . 1.395(3) ?
N7 C73 . 1.406(3) ?
N7 H106 . 0.83(2) ?
N8 C85 . 1.400(3) ?
N8 C91 . 1.400(3) ?
N8 H108 . 0.82(2) ?
C1 C6 . 1.394(3) ?
C1 C2 . 1.397(3) ?
C2 C3 . 1.382(3) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.380(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.392(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.375(3) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C12 . 1.393(3) ?
C7 C8 . 1.395(3) ?
C8 C9 . 1.380(3) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.389(3) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.384(3) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.379(3) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C13 C18 . 1.395(3) ?
C13 C14 . 1.400(3) ?
C14 C15 . 1.383(3) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.380(3) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.382(3) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.377(3) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C19 C20 . 1.386(3) ?
C19 C24 . 1.397(3) ?
C20 C21 . 1.378(3) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.388(3) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.383(3) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.381(3) ?
C23 H23 . 0.9500 ?
C24 H24 . 0.9500 ?
C25 C30 . 1.386(3) ?
C25 C26 . 1.401(3) ?
C26 C27 . 1.384(3) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.376(3) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.387(3) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.382(3) ?
C29 H29 . 0.9500 ?
C30 H30 . 0.9500 ?
C31 C32 . 1.391(3) ?
C31 C36 . 1.400(3) ?
C32 C33 . 1.380(3) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.382(3) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.386(3) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.371(3) ?
C35 H35 . 0.9500 ?
C36 H36 . 0.9500 ?
C37 C42 . 1.393(3) ?
C37 C38 . 1.396(3) ?
C38 C39 . 1.388(3) ?
C38 H38 . 0.9500 ?
C39 C40 . 1.379(3) ?
C39 H39 . 0.9500 ?
C40 C41 . 1.389(3) ?
C40 H40 . 0.9500 ?
C41 C42 . 1.380(3) ?
C41 H41 . 0.9500 ?
C42 H42 . 0.9500 ?
C43 C48 . 1.393(3) ?
C43 C44 . 1.399(3) ?
C44 C45 . 1.379(3) ?
C44 H44 . 0.9500 ?
C45 C46 . 1.388(3) ?
C45 H45 . 0.9500 ?
C46 C47 . 1.386(3) ?
C46 H46 . 0.9500 ?
C47 C48 . 1.376(3) ?
C47 H47 . 0.9500 ?
C48 H48 . 0.9500 ?
C49 C54 . 1.391(3) ?
C49 C50 . 1.400(3) ?
C50 C51 . 1.378(3) ?
C50 H50 . 0.9500 ?
C51 C52 . 1.384(3) ?
C51 H51 . 0.9500 ?
C52 C53 . 1.382(3) ?
C52 H52 . 0.9500 ?
C53 C54 . 1.386(3) ?
C53 H53 . 0.9500 ?
C54 H54 . 0.9500 ?
C55 C56 . 1.390(3) ?
C55 C60 . 1.395(3) ?
C56 C57 . 1.386(3) ?
C56 H56 . 0.9500 ?
C57 C58 . 1.380(3) ?
C57 H57 . 0.9500 ?
C58 C59 . 1.379(3) ?
C58 H58 . 0.9500 ?
C59 C60 . 1.387(3) ?
C59 H59 . 0.9500 ?
C60 H60 . 0.9500 ?
C61 C62 . 1.392(3) ?
C61 C66 . 1.396(3) ?
C62 C63 . 1.379(3) ?
C62 H62 . 0.9500 ?
C63 C64 . 1.387(3) ?
C63 H63 . 0.9500 ?
C64 C65 . 1.386(3) ?
C64 H64 . 0.9500 ?
C65 C66 . 1.383(3) ?
C65 H65 . 0.9500 ?
C66 H66 . 0.9500 ?
C67 C68 . 1.393(3) ?
C67 C72 . 1.400(3) ?
C68 C69 . 1.385(3) ?
C68 H68 . 0.9500 ?
C69 C70 . 1.388(3) ?
C69 H69 . 0.9500 ?
C70 C71 . 1.375(3) ?
C70 H70 . 0.9500 ?
C71 C72 . 1.389(3) ?
C71 H71 . 0.9500 ?
C72 H72 . 0.9500 ?
C73 C74 . 1.390(3) ?
C73 C78 . 1.400(3) ?
C74 C75 . 1.383(3) ?
C74 H74 . 0.9500 ?
C75 C76 . 1.389(3) ?
C75 H75 . 0.9500 ?
C76 C77 . 1.385(3) ?
C76 H76 . 0.9500 ?
C77 C78 . 1.385(3) ?
C77 H77 . 0.9500 ?
C78 H78 . 0.9500 ?
C79 C84 . 1.393(3) ?
C79 C80 . 1.394(3) ?
C80 C81 . 1.382(3) ?
C80 H80 . 0.9500 ?
C81 C82 . 1.388(3) ?
C81 H81 . 0.9500 ?
C82 C83 . 1.371(3) ?
C82 H82 . 0.9500 ?
C83 C84 . 1.391(3) ?
C83 H83 . 0.9500 ?
C84 H84 . 0.9500 ?
C85 C86 . 1.393(3) ?
C85 C90 . 1.399(3) ?
C86 C87 . 1.376(3) ?
C86 H86 . 0.9500 ?
C87 C88 . 1.379(3) ?
C87 H87 . 0.9500 ?
C88 C89 . 1.382(3) ?
C88 H88 . 0.9500 ?
C89 C90 . 1.381(3) ?
C89 H89 . 0.9500 ?
C90 H90 . 0.9500 ?
C91 C92 . 1.392(3) ?
C91 C96 . 1.395(3) ?
C92 C93 . 1.380(3) ?
C92 H92 . 0.9500 ?
C93 C94 . 1.387(3) ?
C93 H93 . 0.9500 ?
C94 C95 . 1.372(3) ?
C94 H94 . 0.9500 ?
C95 C96 . 1.386(3) ?
C95 H95 . 0.9500 ?
C96 H96 . 0.9500 ?