#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008924.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_2008924
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1562
_journal_page_last  1565
_publ_section_title
;
Azole. 42. \"Uber Nitropiperidinoimidazolderivate
;
loop_
_publ_author_name
'Gzella, Andrzej'
'Wrzeciono, Urszula'
'P\"oppel, Wolfram'
_chemical_formula_moiety  'C11 H17 Cl N4 O3'
_chemical_formula_sum  'C11 H17 Cl N4 O3'
_chemical_formula_weight  288.74
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a  10.7630(10)
_cell_length_b  16.052(2)
_cell_length_c  16.634(2)
_cell_angle_alpha  75.870(10)
_cell_angle_beta  82.880(10)
_cell_angle_gamma  89.910(10)
_cell_volume  2764.1(5)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.388
_diffrn_ambient_temperature  293(2)
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
N1A N 0.7194(2) 1.11767(10) 0.34676(10) 0.0532(4) Uani 1 d . .
C2A C 0.7499(2) 1.04189(13) 0.39612(14) 0.0581(5) Uani 1 d . .
H2A H 0.7464(21) 1.0371(15) 0.4523(15) 0.061(6) Uiso 1 d . .
N3A N 0.7795(2) 0.98422(11) 0.35397(12) 0.0598(4) Uani 1 d . .
C4A C 0.7656(2) 1.02595(12) 0.27361(13) 0.0538(4) Uani 1 d . .
C5A C 0.7282(2) 1.10911(12) 0.26623(12) 0.0517(4) Uani 1 d . .
C6A C 0.6843(2) 1.19496(14) 0.37473(15) 0.0558(5) Uani 1 d . .
H6A H 0.6505(22) 1.1787(15) 0.4309(15) 0.061(6) Uiso 1 d . .
H6B H 0.6237(23) 1.2237(16) 0.3426(14) 0.066(7) Uiso 1 d . .
C7A C 0.7971(2) 1.25321(13) 0.37138(12) 0.0489(4) Uani 1 d . .
H7A H 0.8347(20) 1.2743(14) 0.3129(13) 0.055(6) Uiso 1 d . .
C8A C 0.7488(2) 1.32654(13) 0.40651(15) 0.0565(5) Uani 1 d . .
H8A H 0.7246(22) 1.3108(15) 0.4674(15) 0.065(6) Uiso 1 d . .
H8B H 0.6791(23) 1.3521(16) 0.3793(14) 0.062(6) Uiso 1 d . .
Cl9A Cl 0.86071(6) 1.41276(4) 0.39008(5) 0.0770(2) Uani 1 d . .
O10A O 0.88609(15) 1.21041(10) 0.42050(10) 0.0577(4) Uani 1 d . .
H10A H 0.9281(27) 1.1923(19) 0.3923(17) 0.077(10) Uiso 1 d . .
N11A N 0.7847(2) 0.97931(12) 0.21119(13) 0.0658(5) Uani 1 d . .
O12A O 0.8119(2) 0.90363(11) 0.23239(12) 0.0855(5) Uani 1 d . .
O13A O 0.7752(2) 1.01622(13) 0.13915(12) 0.1003(7) Uani 1 d . .
N14A N 0.6936(2) 1.17573(11) 0.20335(11) 0.0548(4) Uani 1 d . .
C15A C 0.7896(2) 1.2160(2) 0.1353(2) 0.0742(6) Uani 1 d . .
H15A H 0.8081 1.1781 0.0982 0.089 Uiso 1 calc . .
H15B H 0.8658 1.2257 0.1577 0.089 Uiso 1 calc . .
C16A C 0.7446(3) 1.3006(2) 0.0870(2) 0.0899(8) Uani 1 d . .
H16A H 0.7360 1.3406 0.1226 0.108 Uiso 1 calc . .
H16B H 0.8065 1.3248 0.0394 0.108 Uiso 1 calc . .
C17A C 0.6207(3) 1.2898(2) 0.0567(2) 0.0962(9) Uani 1 d . .
H17A H 0.6317 1.2567 0.0149 0.115 Uiso 1 calc . .
H17B H 0.5907 1.3458 0.0309 0.115 Uiso 1 calc . .
C18A C 0.5255(3) 1.2446(2) 0.1284(2) 0.0831(7) Uani 1 d . .
H18A H 0.5064 1.2812 0.1665 0.100 Uiso 1 calc . .
H18B H 0.4487 1.2338 0.1071 0.100 Uiso 1 calc . .
C19A C 0.5741(2) 1.1607(2) 0.1746(2) 0.0681(6) Uani 1 d . .
H19A H 0.5135 1.1341 0.2222 0.082 Uiso 1 calc . .
H19B H 0.5858 1.1218 0.1380 0.082 Uiso 1 calc . .
N1B N 1.10939(15) 0.93959(10) 0.34730(9) 0.0480(3) Uani 1 d . .
C2B C 1.0589(2) 0.98254(14) 0.40344(12) 0.0538(4) Uani 1 d . .
H2B H 1.0313(22) 0.9494(15) 0.4599(15) 0.064(6) Uiso 1 d . .
N3B N 1.0487(2) 1.06450(11) 0.37037(10) 0.0542(4) Uani 1 d . .
C4B C 1.0951(2) 1.07396(12) 0.28887(12) 0.0499(4) Uani 1 d . .
C5B C 1.1353(2) 0.99776(12) 0.27120(11) 0.0466(4) Uani 1 d . .
C6B C 1.1310(2) 0.84780(12) 0.36622(13) 0.0510(4) Uani 1 d . .
H6C H 1.1493(20) 0.8333(15) 0.4264(14) 0.058(6) Uiso 1 d . .
H6D H 1.2003(21) 0.8388(14) 0.3250(13) 0.056(6) Uiso 1 d . .
C7B C 1.0149(2) 0.79563(12) 0.36019(12) 0.0490(4) Uani 1 d . .
H7B H 1.0066(22) 0.8031(15) 0.3008(15) 0.064(6) Uiso 1 d . .
C8B C 1.0422(2) 0.70381(13) 0.3996(2) 0.0590(5) Uani 1 d . .
H8C H 1.0365(23) 0.7004(16) 0.4618(16) 0.074(7) Uiso 1 d . .
H8D H 1.1196(22) 0.6897(14) 0.3783(13) 0.053(6) Uiso 1 d . .
Cl9B Cl 0.93458(6) 0.62786(4) 0.38293(5) 0.0846(2) Uani 1 d . .
O10B O 0.90649(14) 0.81748(10) 0.40587(10) 0.0599(4) Uani 1 d . .
H10B H 0.8784(26) 0.8536(19) 0.3801(17) 0.071(9) Uiso 1 d . .
N11B N 1.0973(2) 1.15613(11) 0.23257(12) 0.0628(4) Uani 1 d . .
O12B O 1.0552(2) 1.21637(10) 0.25931(11) 0.0798(5) Uani 1 d . .
O13B O 1.1385(2) 1.16351(12) 0.15979(11) 0.1006(7) Uani 1 d . .
N14B N 1.19485(15) 0.97146(10) 0.20351(9) 0.0500(4) Uani 1 d . .
C15B C 1.3204(2) 1.0083(2) 0.17094(15) 0.0715(6) Uani 1 d . .
H15C H 1.3655 1.0128 0.2168 0.086 Uiso 1 calc . .
H15D H 1.3148 1.0655 0.1353 0.086 Uiso 1 calc . .
C16B C 1.3895(3) 0.9515(2) 0.1216(2) 0.0838(8) Uani 1 d . .
H16C H 1.4001 0.8956 0.1584 0.101 Uiso 1 calc . .
H16D H 1.4719 0.9767 0.0983 0.101 Uiso 1 calc . .
C17B C 1.3180(3) 0.9409(2) 0.0518(2) 0.0856(8) Uani 1 d . .
H17C H 1.3152 0.9959 0.0118 0.103 Uiso 1 calc . .
H17D H 1.3606 0.9012 0.0231 0.103 Uiso 1 calc . .
C18B C 1.1869(3) 0.9075(2) 0.0862(2) 0.0827(8) Uani 1 d . .
H18C H 1.1897 0.8494 0.1205 0.099 Uiso 1 calc . .
H18D H 1.1402 0.9057 0.0403 0.099 Uiso 1 calc . .
C19B C 1.1200(2) 0.9635(2) 0.13826(14) 0.0675(6) Uani 1 d . .
H19C H 1.1080 1.0200 0.1029 0.081 Uiso 1 calc . .
H19D H 1.0384 0.9380 0.1633 0.081 Uiso 1 calc . .
N1C N 1.61003(15) 0.63196(10) 0.33982(10) 0.0516(4) Uani 1 d . .
C2C C 1.5584(2) 0.55935(14) 0.39461(15) 0.0613(5) Uani 1 d . .
H2C H 1.5281(22) 0.5619(16) 0.4523(15) 0.068(7) Uiso 1 d . .
N3C N 1.5482(2) 0.49585(11) 0.35932(13) 0.0647(5) Uani 1 d . .
C4C C 1.5958(2) 0.52976(13) 0.27816(14) 0.0570(5) Uani 1 d . .
C5C C 1.6359(2) 0.61430(12) 0.26304(12) 0.0506(4) Uani 1 d . .
C6C C 1.6320(2) 0.71254(13) 0.36133(14) 0.0538(4) Uani 1 d . .
H6E H 1.7075(24) 0.7410(16) 0.3248(15) 0.070(7) Uiso 1 d . .
H6F H 1.6508(21) 0.6963(15) 0.4167(15) 0.060(6) Uiso 1 d . .
C7C C 1.5162(2) 0.76769(13) 0.35887(12) 0.0504(4) Uani 1 d . .
H7C H 1.5018(19) 0.7919(14) 0.3009(13) 0.052(5) Uiso 1 d . .
C8C C 1.5449(2) 0.83847(14) 0.3990(2) 0.0593(5) Uani 1 d . .
H8E H 1.6227(24) 0.8669(16) 0.3699(15) 0.070(7) Uiso 1 d . .
H8F H 1.5409(24) 0.8185(17) 0.4605(17) 0.076(7) Uiso 1 d . .
Cl9C Cl 1.43528(7) 0.92240(4) 0.38528(5) 0.0841(2) Uani 1 d . .
O10C O 1.40905(14) 0.72132(10) 0.40611(10) 0.0628(4) Uani 1 d . .
H10C H 1.3767(28) 0.6955(19) 0.3765(17) 0.082(9) Uiso 1 d . .
N11C N 1.5994(2) 0.47747(12) 0.22091(15) 0.0717(5) Uani 1 d . .
O12C O 1.5612(2) 0.40267(11) 0.24701(14) 0.0943(6) Uani 1 d . .
O13C O 1.6392(3) 0.50892(13) 0.14770(14) 0.1038(7) Uani 1 d . .
N14C N 1.6960(2) 0.67655(10) 0.19637(10) 0.0534(4) Uani 1 d . .
C15C C 1.8226(2) 0.6573(2) 0.1643(2) 0.0763(7) Uani 1 d . .
H15E H 1.8187 0.6187 0.1279 0.092 Uiso 1 calc . .
H15F H 1.8673 0.6293 0.2103 0.092 Uiso 1 calc . .
C16C C 1.8906(3) 0.7403(2) 0.1162(2) 0.0935(9) Uani 1 d . .
H16E H 1.9734 0.7279 0.0925 0.112 Uiso 1 calc . .
H16F H 1.9004 0.7766 0.1540 0.112 Uiso 1 calc . .
C17C C 1.8185(4) 0.7875(2) 0.0468(2) 0.1078(12) Uani 1 d . .
H17E H 1.8595 0.8427 0.0199 0.129 Uiso 1 calc . .
H17F H 1.8182 0.7544 0.0051 0.129 Uiso 1 calc . .
C18C C 1.6858(4) 0.8008(2) 0.0807(2) 0.0939(9) Uani 1 d . .
H18E H 1.6394 0.8259 0.0347 0.113 Uiso 1 calc . .
H18F H 1.6859 0.8408 0.1160 0.113 Uiso 1 calc . .
C19C C 1.6213(3) 0.7173(2) 0.1309(2) 0.0788(7) Uani 1 d . .
H19E H 1.5386 0.7284 0.1557 0.095 Uiso 1 calc . .
H19F H 1.6120 0.6793 0.0946 0.095 Uiso 1 calc . .
N1D N 1.2182(2) 0.45283(10) 0.35132(10) 0.0527(4) Uani 1 d . .
C2D C 1.2492(2) 0.50431(15) 0.39964(15) 0.0589(5) Uani 1 d . .
H2D H 1.2446(27) 0.4835(19) 0.4554(19) 0.089(9) Uiso 1 d . .
N3D N 1.2769(2) 0.58313(11) 0.35740(12) 0.0594(4) Uani 1 d . .
C4D C 1.2620(2) 0.58177(13) 0.27781(13) 0.0558(5) Uani 1 d . .
C5D C 1.2254(2) 0.50230(12) 0.27040(12) 0.0519(4) Uani 1 d . .
C6D C 1.1861(2) 0.36132(13) 0.37971(15) 0.0559(5) Uani 1 d . .
H6G H 1.1276(24) 0.3503(16) 0.3450(16) 0.071(7) Uiso 1 d . .
H6H H 1.1527(21) 0.3477(15) 0.4382(15) 0.059(6) Uiso 1 d . .
C7D C 1.2995(2) 0.30613(12) 0.37277(12) 0.0491(4) Uani 1 d . .
H7D H 1.3328(19) 0.3131(14) 0.3139(13) 0.052(5) Uiso 1 d . .
C8D C 1.2541(2) 0.21405(13) 0.40906(15) 0.0551(5) Uani 1 d . .
H8G H 1.1850(23) 0.1996(16) 0.3836(14) 0.064(6) Uiso 1 d . .
H8H H 1.2399(23) 0.2040(17) 0.4640(17) 0.073(7) Uiso 1 d . .
Cl9D Cl 1.36534(6) 0.13758(4) 0.38889(5) 0.0790(2) Uani 1 d . .
O10D O 1.39268(14) 0.32529(10) 0.41912(10) 0.0602(4) Uani 1 d . .
H10D H 1.4331(28) 0.3620(19) 0.3900(17) 0.080(9) Uiso 1 d . .
N11D N 1.2788(2) 0.65994(12) 0.21489(13) 0.0674(5) Uani 1 d . .
O12D O 1.3115(2) 0.72451(11) 0.23436(13) 0.0938(6) Uani 1 d . .
O13D O 1.2595(3) 0.66008(12) 0.14455(12) 0.1023(7) Uani 1 d . .
N14D N 1.1918(2) 0.46640(11) 0.20816(11) 0.0569(4) Uani 1 d . .
C15D C 1.2887(3) 0.4615(2) 0.1407(2) 0.0759(6) Uani 1 d . .
H15G H 1.3652 0.4413 0.1633 0.091 Uiso 1 calc . .
H15H H 1.3061 0.5181 0.1035 0.091 Uiso 1 calc . .
C16D C 1.2458(3) 0.4005(2) 0.0927(2) 0.0937(9) Uani 1 d . .
H16G H 1.3085 0.4000 0.0455 0.112 Uiso 1 calc . .
H16H H 1.2370 0.3428 0.1286 0.112 Uiso 1 calc . .
C17D C 1.1225(4) 0.4269(2) 0.0616(2) 0.1051(11) Uani 1 d . .
H17G H 1.0941 0.3848 0.0342 0.126 Uiso 1 calc . .
H17H H 1.1334 0.4819 0.0209 0.126 Uiso 1 calc . .
C18D C 1.0255(3) 0.4336(2) 0.1333(2) 0.0888(8) Uani 1 d . .
H18G H 0.9482 0.4541 0.1120 0.107 Uiso 1 calc . .
H18H H 1.0084 0.3773 0.1711 0.107 Uiso 1 calc . .
C19D C 1.0714(2) 0.4943(2) 0.1795(2) 0.0710(6) Uani 1 d . .
H19G H 1.0813 0.5518 0.1431 0.085 Uiso 1 calc . .
H19H H 1.0104 0.4958 0.2272 0.085 Uiso 1 calc . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1A 0.0549(9) 0.0461(9) 0.0596(9) -0.0138(7) -0.0098(7) -0.0008(7)
C2A 0.0644(12) 0.0487(11) 0.0617(12) -0.0106(9) -0.0160(10) -0.0029(9)
N3A 0.0616(10) 0.0454(9) 0.0731(11) -0.0101(8) -0.0197(8) -0.0024(7)
C4A 0.0559(10) 0.0430(10) 0.0643(11) -0.0139(9) -0.0135(9) 0.0004(8)
C5A 0.0516(10) 0.0446(10) 0.0595(10) -0.0125(8) -0.0104(8) -0.0017(8)
C6A 0.0531(11) 0.0524(11) 0.0650(12) -0.0203(10) -0.0078(9) 0.0034(9)
C7A 0.0489(9) 0.0494(10) 0.0479(9) -0.0120(8) -0.0047(7) 0.0032(8)
C8A 0.0553(11) 0.0477(11) 0.0661(12) -0.0153(9) -0.0032(9) 0.0016(9)
Cl9A 0.0707(3) 0.0532(3) 0.1087(5) -0.0236(3) -0.0097(3) -0.0047(2)
O10A 0.0564(8) 0.0608(9) 0.0620(8) -0.0233(7) -0.0144(7) 0.0147(7)
N11A 0.0736(12) 0.0511(10) 0.0769(12) -0.0216(9) -0.0139(9) 0.0040(9)
O12A 0.1075(14) 0.0505(9) 0.1031(13) -0.0278(9) -0.0135(11) 0.0136(9)
O13A 0.158(2) 0.0772(12) 0.0754(12) -0.0313(10) -0.0280(12) 0.0291(13)
N14A 0.0578(9) 0.0449(8) 0.0604(9) -0.0084(7) -0.0118(7) 0.0006(7)
C15A 0.0697(14) 0.0649(14) 0.0782(15) -0.0032(12) -0.0009(11) -0.0014(11)
C16A 0.103(2) 0.0613(15) 0.090(2) 0.0083(13) -0.008(2) -0.0076(14)
C17A 0.121(2) 0.075(2) 0.086(2) 0.0042(14) -0.034(2) 0.013(2)
C18A 0.083(2) 0.077(2) 0.092(2) -0.0145(14) -0.0345(14) 0.0147(14)
C19A 0.0643(13) 0.0659(14) 0.0750(14) -0.0129(11) -0.0216(11) 0.0004(11)
N1B 0.0526(8) 0.0429(8) 0.0471(8) -0.0116(6) 0.0005(6) -0.0032(6)
C2B 0.0588(11) 0.0553(11) 0.0475(10) -0.0176(9) 0.0027(8) -0.0060(9)
N3B 0.0569(9) 0.0489(9) 0.0590(9) -0.0219(7) 0.0015(7) -0.0056(7)
C4B 0.0536(10) 0.0411(9) 0.0546(10) -0.0136(8) -0.0017(8) -0.0009(8)
C5B 0.0485(9) 0.0431(9) 0.0467(9) -0.0105(7) -0.0015(7) -0.0041(7)
C6B 0.0523(10) 0.0421(10) 0.0553(10) -0.0078(8) -0.0029(8) 0.0007(8)
C7B 0.0512(10) 0.0445(10) 0.0493(10) -0.0095(8) -0.0030(8) 0.0019(8)
C8B 0.0541(11) 0.0433(11) 0.0769(14) -0.0113(10) -0.0052(10) 0.0025(9)
Cl9B 0.0805(4) 0.0515(3) 0.1239(5) -0.0250(3) -0.0140(4) -0.0083(3)
O10B 0.0514(8) 0.0488(8) 0.0720(9) -0.0063(7) 0.0033(7) 0.0066(6)
N11B 0.0767(12) 0.0445(9) 0.0659(11) -0.0133(8) -0.0040(9) 0.0043(8)
O12B 0.1020(13) 0.0479(9) 0.0878(11) -0.0187(8) -0.0017(10) 0.0171(9)
O13B 0.166(2) 0.0586(10) 0.0636(10) -0.0028(8) 0.0114(11) 0.0166(12)
N14B 0.0537(8) 0.0503(9) 0.0458(8) -0.0159(7) 0.0022(6) -0.0033(7)
C15B 0.0630(13) 0.081(2) 0.0695(13) -0.0274(12) 0.0135(10) -0.0180(11)
C16B 0.0712(15) 0.094(2) 0.083(2) -0.0312(15) 0.0211(13) -0.0016(13)
C17B 0.104(2) 0.084(2) 0.0679(14) -0.0333(13) 0.0230(14) -0.005(2)
C18B 0.103(2) 0.085(2) 0.0673(14) -0.0381(13) 0.0016(13) -0.0111(15)
C19B 0.0707(13) 0.077(2) 0.0591(12) -0.0254(11) -0.0081(10) 0.0006(11)
N1C 0.0533(8) 0.0423(8) 0.0541(9) -0.0053(7) -0.0009(7) 0.0026(7)
C2C 0.0603(12) 0.0479(11) 0.0644(12) 0.0007(9) 0.0057(9) 0.0055(9)
N3C 0.0555(9) 0.0413(9) 0.0851(12) 0.0007(9) 0.0055(9) 0.0044(7)
C4C 0.0553(11) 0.0390(9) 0.0739(13) -0.0110(9) -0.0032(9) 0.0043(8)
C5C 0.0520(10) 0.0409(9) 0.0553(10) -0.0072(8) -0.0023(8) 0.0047(8)
C6C 0.0537(11) 0.0524(11) 0.0552(11) -0.0147(9) -0.0041(9) -0.0002(9)
C7C 0.0508(10) 0.0492(10) 0.0505(10) -0.0125(8) -0.0032(8) -0.0010(8)
C8C 0.0537(11) 0.0527(11) 0.0753(14) -0.0231(10) -0.0076(10) 0.0009(9)
Cl9C 0.0810(4) 0.0598(3) 0.1184(5) -0.0322(3) -0.0187(4) 0.0154(3)
O10C 0.0531(8) 0.0657(9) 0.0725(9) -0.0285(8) 0.0042(7) -0.0105(7)
N11C 0.0743(12) 0.0482(10) 0.0934(15) -0.0197(10) -0.0089(11) -0.0019(9)
O12C 0.1106(15) 0.0490(9) 0.126(2) -0.0254(10) -0.0195(12) -0.0124(9)
O13C 0.152(2) 0.0705(12) 0.0920(14) -0.0357(11) 0.0036(13) -0.0176(13)
N14C 0.0599(9) 0.0440(8) 0.0520(8) -0.0063(7) -0.0012(7) 0.0011(7)
C15C 0.0754(15) 0.0658(15) 0.0753(14) -0.0080(12) 0.0189(12) 0.0035(12)
C16C 0.092(2) 0.079(2) 0.094(2) -0.0111(15) 0.032(2) -0.0140(15)
C17C 0.164(3) 0.071(2) 0.070(2) -0.0003(14) 0.022(2) -0.022(2)
C18C 0.132(3) 0.062(2) 0.075(2) 0.0088(13) -0.014(2) -0.001(2)
C19C 0.096(2) 0.0607(14) 0.0746(15) 0.0003(11) -0.0244(13) -0.0006(13)
N1D 0.0544(9) 0.0458(9) 0.0582(9) -0.0119(7) -0.0105(7) 0.0061(7)
C2D 0.0622(12) 0.0557(12) 0.0629(12) -0.0194(10) -0.0141(10) 0.0096(9)
N3D 0.0588(9) 0.0523(10) 0.0739(11) -0.0244(8) -0.0163(8) 0.0098(8)
C4D 0.0570(11) 0.0448(10) 0.0665(12) -0.0153(9) -0.0079(9) 0.0053(8)
C5D 0.0525(10) 0.0454(10) 0.0589(10) -0.0141(8) -0.0090(8) 0.0063(8)
C6D 0.0512(10) 0.0478(11) 0.0666(12) -0.0096(9) -0.0082(9) 0.0002(8)
C7D 0.0484(9) 0.0466(10) 0.0500(10) -0.0077(8) -0.0060(8) -0.0024(8)
C8D 0.0528(11) 0.0469(11) 0.0640(12) -0.0124(9) -0.0040(9) -0.0027(8)
Cl9D 0.0671(3) 0.0556(3) 0.1165(5) -0.0278(3) -0.0064(3) 0.0058(3)
O10D 0.0546(8) 0.0510(8) 0.0713(9) -0.0042(7) -0.0157(7) -0.0080(6)
N11D 0.0815(12) 0.0460(10) 0.0723(12) -0.0126(8) -0.0047(10) -0.0008(9)
O12D 0.125(2) 0.0481(9) 0.1077(14) -0.0187(9) -0.0142(12) -0.0125(10)
O13D 0.166(2) 0.0586(10) 0.0755(12) -0.0034(9) -0.0136(12) -0.0123(12)
N14D 0.0637(10) 0.0514(9) 0.0597(9) -0.0180(7) -0.0146(8) 0.0065(8)
C15D 0.078(2) 0.080(2) 0.0744(15) -0.0309(13) -0.0054(12) 0.0096(13)
C16D 0.112(2) 0.097(2) 0.088(2) -0.049(2) -0.023(2) 0.028(2)
C17D 0.142(3) 0.105(2) 0.092(2) -0.051(2) -0.054(2) 0.032(2)
C18D 0.094(2) 0.083(2) 0.102(2) -0.027(2) -0.050(2) 0.0107(15)
C19D 0.0710(14) 0.0708(15) 0.0752(14) -0.0198(12) -0.0216(11) 0.0125(11)
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
N1A C2A 1.356(3) . ?
N1A C5A 1.371(3) . ?
N1A C6A 1.461(3) . ?
C2A N3A 1.308(3) . ?
N3A C4A 1.367(3) . ?
C4A C5A 1.375(3) . ?
C4A N11A 1.417(3) . ?
C5A N14A 1.388(2) . ?
C6A C7A 1.521(3) . ?
C7A O10A 1.405(2) . ?
C7A C8A 1.502(3) . ?
C8A Cl9A 1.783(2) . ?
N11A O13A 1.217(3) . ?
N11A O12A 1.225(2) . ?
N14A C15A 1.456(3) . ?
N14A C19A 1.467(3) . ?
C15A C16A 1.512(4) . ?
C16A C17A 1.507(5) . ?
C17A C18A 1.508(4) . ?
C18A C19A 1.508(3) . ?
N1B C2B 1.353(3) . ?
N1B C5B 1.374(2) . ?
N1B C6B 1.454(2) . ?
C2B N3B 1.306(3) . ?
N3B C4B 1.357(2) . ?
C4B C5B 1.383(3) . ?
C4B N11B 1.417(2) . ?
C5B N14B 1.382(2) . ?
C6B C7B 1.532(3) . ?
C7B O10B 1.404(2) . ?
C7B C8B 1.504(3) . ?
C8B Cl9B 1.776(2) . ?
N11B O13B 1.214(2) . ?
N11B O12B 1.223(2) . ?
N14B C19B 1.459(3) . ?
N14B C15B 1.461(3) . ?
C15B C16B 1.505(4) . ?
C16B C17B 1.512(4) . ?
C17B C18B 1.503(4) . ?
C18B C19B 1.516(4) . ?
N1C C2C 1.362(2) . ?
N1C C5C 1.370(3) . ?
N1C C6C 1.451(3) . ?
C2C N3C 1.305(3) . ?
N3C C4C 1.361(3) . ?
C4C C5C 1.378(3) . ?
C4C N11C 1.412(3) . ?
C5C N14C 1.389(2) . ?
C6C C7C 1.526(3) . ?
C7C O10C 1.412(2) . ?
C7C C8C 1.501(3) . ?
C8C Cl9C 1.781(2) . ?
N11C O13C 1.222(3) . ?
N11C O12C 1.225(3) . ?
N14C C19C 1.458(3) . ?
N14C C15C 1.462(3) . ?
C15C C16C 1.513(4) . ?
C16C C17C 1.518(5) . ?
C17C C18C 1.504(5) . ?
C18C C19C 1.514(4) . ?
N1D C2D 1.354(3) . ?
N1D C5D 1.379(2) . ?
N1D C6D 1.457(3) . ?
C2D N3D 1.303(3) . ?
N3D C4D 1.358(3) . ?
C4D C5D 1.374(3) . ?
C4D N11D 1.419(3) . ?
C5D N14D 1.386(3) . ?
C6D C7D 1.517(3) . ?
C7D O10D 1.415(2) . ?
C7D C8D 1.511(3) . ?
C8D Cl9D 1.775(2) . ?
N11D O13D 1.213(3) . ?
N11D O12D 1.224(3) . ?
N14D C15D 1.452(3) . ?
N14D C19D 1.468(3) . ?
C15D C16D 1.511(4) . ?
C16D C17D 1.507(5) . ?
C17D C18D 1.510(5) . ?
C18D C19D 1.498(4) . ?