data_2013251
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  o343
_journal_page_last  o345
_publ_section_title
;
1,4,7-Tris(2-cyanoethyl)-4,7-triaza-1-azoniacyclononane perchlorate
;
loop_
_publ_author_name
  'Qi, Wen-Bin'
  'Li, Yi-Zhi'
  'Ni, Jun'
  'Wang, Zhi-Lin'
_chemical_formula_moiety  'C15 H25 N6 1+, Cl O4 1-'
_chemical_formula_sum  'C15 H25 Cl N6 O4'
_chemical_formula_iupac  'C15 H25 N6 1+, Cl O4 1-'
_chemical_formula_weight  388.86
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  12.973(7)
_cell_length_b  9.708(6)
_cell_length_c  46.04(3)
_cell_angle_alpha  90.00
_cell_angle_beta  92.544(12)
_cell_angle_gamma  90.00
_cell_volume  5793(6)
_cell_formula_units_Z  12
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.338
_diffrn_ambient_temperature  293(2)
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
  C101 0.82597(15) 1.0969(2) 0.24203(4) 0.0555(6) Uani d . 1 . . C
  H101 0.8343 1.1326 0.2617 0.067 Uiso calc R 1 . . H
  H102 0.8300 1.1734 0.2286 0.067 Uiso calc R 1 . . H
  C102 0.91004(15) 0.9938(2) 0.23654(4) 0.0516(6) Uani d . 1 . . C
  H103 0.9735 1.0422 0.2328 0.062 Uiso calc R 1 . . H
  H104 0.9223 0.9370 0.2537 0.062 Uiso calc R 1 . . H
  C103 0.89736(15) 0.7571(2) 0.21622(4) 0.0537(6) Uani d . 1 . . C
  H105 0.9674 0.7419 0.2238 0.064 Uiso calc R 1 . . H
  H106 0.8886 0.7086 0.1979 0.064 Uiso calc R 1 . . H
  C104 0.82281(16) 0.7012(2) 0.23730(4) 0.0562(6) Uani d . 1 . . C
  H107 0.8278 0.6015 0.2379 0.067 Uiso calc R 1 . . H
  H108 0.8403 0.7362 0.2566 0.067 Uiso calc R 1 . . H
  C105 0.65848(16) 0.7995(2) 0.25168(5) 0.0590(6) Uani d . 1 . . C
  H109 0.6576 0.7340 0.2676 0.071 Uiso calc R 1 . . H
  H110 0.5877 0.8145 0.2447 0.071 Uiso calc R 1 . . H
  C106 0.70385(16) 0.9355(2) 0.26293(4) 0.0588(6) Uani d . 1 . . C
  H111 0.6557 0.9799 0.2755 0.071 Uiso calc R 1 . . H
  H112 0.7674 0.9181 0.2742 0.071 Uiso calc R 1 . . H
  C107 0.63914(17) 1.1216(2) 0.23068(5) 0.0624(6) Uani d . 1 . . C
  H113 0.6419 1.1987 0.2441 0.075 Uiso calc R 1 . . H
  H114 0.5744 1.0737 0.2330 0.075 Uiso calc R 1 . . H
  C108 0.64223(19) 1.1746(3) 0.20032(5) 0.0762(7) Uani d . 1 . . C
  H115 0.7094 1.2149 0.1974 0.091 Uiso calc R 1 . . H
  H116 0.6327 1.0986 0.1868 0.091 Uiso calc R 1 . . H
  C109 0.5622(2) 1.2783(3) 0.19419(6) 0.0784(8) Uani d . 1 . . C
  C110 0.91763(14) 0.9560(2) 0.18372(4) 0.0483(6) Uani d . 1 . . C
  H117 0.9000 1.0527 0.1817 0.058 Uiso calc R 1 . . H
  H118 0.8813 0.9069 0.1680 0.058 Uiso calc R 1 . . H
  C111 1.03173(15) 0.9401(2) 0.18020(5) 0.0586(6) Uani d . 1 . . C
  H119 1.0691 0.9901 0.1956 0.070 Uiso calc R 1 . . H
  H120 1.0504 0.8436 0.1819 0.070 Uiso calc R 1 . . H
  C112 1.06091(17) 0.9922(3) 0.15208(6) 0.0603(7) Uani d . 1 . . C
  C113 0.66134(17) 0.6404(2) 0.21077(5) 0.0648(7) Uani d . 1 . . C
  H121 0.6236 0.5802 0.2233 0.078 Uiso calc R 1 . . H
  H122 0.7112 0.5845 0.2010 0.078 Uiso calc R 1 . . H
  C114 0.58685(18) 0.7017(3) 0.18829(5) 0.0719(7) Uani d . 1 . . C
  H123 0.5513 0.6281 0.1777 0.086 Uiso calc R 1 . . H
  H124 0.5356 0.7558 0.1979 0.086 Uiso calc R 1 . . H
  C115 0.6400(2) 0.7887(3) 0.16800(6) 0.0717(8) Uani d . 1 . . C
  N11 0.72487(13) 1.02756(18) 0.23801(4) 0.0538(5) Uani d . 1 . . N
  N12 0.88029(11) 0.90584(17) 0.21145(3) 0.0452(4) Uani d . 1 . . N
  N13 0.71624(13) 0.74190(18) 0.22855(4) 0.0535(5) Uani d . 1 . . N
  H125 0.7245 0.8141 0.2163 0.064 Uiso calc R 1 . . H
  N14 0.50208(19) 1.3593(3) 0.18916(5) 0.0956(8) Uani d . 1 . . N
  N15 1.08328(15) 1.0314(2) 0.13025(5) 0.0731(6) Uani d . 1 . . N
  N16 0.68055(18) 0.8564(3) 0.15315(5) 0.0987(8) Uani d . 1 . . N
  C201 0.74927(17) 0.1787(3) 0.11601(5) 0.0658(7) Uani d . 1 . . C
  H201 0.6827 0.1387 0.1198 0.079 Uiso calc R 1 . . H
  H202 0.7787 0.2151 0.1342 0.079 Uiso calc R 1 . . H
  C202 0.81872(19) 0.0692(3) 0.10493(5) 0.0768(7) Uani d . 1 . . C
  H203 0.8137 -0.0121 0.1170 0.092 Uiso calc R 1 . . H
  H204 0.8895 0.1015 0.1066 0.092 Uiso calc R 1 . . H
  C203 0.6913(2) -0.0393(3) 0.06929(6) 0.0893(8) Uani d . 1 . . C
  H205 0.6524 -0.0333 0.0868 0.107 Uiso calc R 1 . . H
  H206 0.7006 -0.1357 0.0646 0.107 Uiso calc R 1 . . H
  C204 0.6351(2) 0.0343(3) 0.04451(6) 0.0849(8) Uani d . 1 . . C
  H207 0.6679 0.0122 0.0266 0.102 Uiso calc R 1 . . H
  H208 0.5647 0.0006 0.0428 0.102 Uiso calc R 1 . . H
  C205 0.56906(17) 0.2339(3) 0.07070(5) 0.0690(7) Uani d . 1 . . C
  H209 0.5481 0.1581 0.0828 0.083 Uiso calc R 1 . . H
  H210 0.5075 0.2767 0.0621 0.083 Uiso calc R 1 . . H
  C206 0.62963(17) 0.3377(3) 0.08887(5) 0.0671(7) Uani d . 1 . . C
  H211 0.6301 0.4252 0.0787 0.081 Uiso calc R 1 . . H
  H212 0.5964 0.3516 0.1071 0.081 Uiso calc R 1 . . H
  C207 0.80762(16) 0.4073(2) 0.09945(5) 0.0618(6) Uani d . 1 . . C
  H213 0.8110 0.4587 0.0815 0.074 Uiso calc R 1 . . H
  H214 0.8758 0.3701 0.1040 0.074 Uiso calc R 1 . . H
  C208 0.77976(17) 0.5062(3) 0.12361(5) 0.0676(7) Uani d . 1 . . C
  H215 0.7110 0.5426 0.1195 0.081 Uiso calc R 1 . . H
  H216 0.7794 0.4568 0.1419 0.081 Uiso calc R 1 . . H
  C209 0.8532(2) 0.6194(3) 0.12610(6) 0.0743(8) Uani d . 1 . . C
  C210 0.8727(2) -0.0529(3) 0.06168(6) 0.1062(10) Uani d . 1 . . C
  H217 0.8410 -0.1145 0.0473 0.127 Uiso calc R 1 . . H
  H218 0.9046 -0.1091 0.0770 0.127 Uiso calc R 1 . . H
  C211 0.9528(3) 0.0270(4) 0.04804(8) 0.1292(12) Uani d . 1 . . C
  H219 0.9992 0.0614 0.0635 0.155 Uiso calc R 1 . . H
  H220 0.9922 -0.0365 0.0366 0.155 Uiso calc R 1 . . H
  C212 0.9251(3) 0.1405(4) 0.02982(9) 0.1221(13) Uani d . 1 . . C
  C213 0.62718(17) 0.2677(3) 0.02092(5) 0.0738(7) Uani d . 1 . . C
  H221 0.6347 0.3641 0.0261 0.089 Uiso calc R 1 . . H
  H222 0.6843 0.2432 0.0090 0.089 Uiso calc R 1 . . H
  C214 0.52851(19) 0.2491(3) 0.00344(5) 0.0861(8) Uani d . 1 . . C
  H223 0.5249 0.1556 -0.0040 0.103 Uiso calc R 1 . . H
  H224 0.4709 0.2627 0.0159 0.103 Uiso calc R 1 . . H
  C215 0.5198(2) 0.3446(4) -0.02061(7) 0.0932(10) Uani d . 1 . . C
  N21 0.73515(13) 0.2917(2) 0.09475(4) 0.0577(5) Uani d . 1 . . N
  N22 0.79333(18) 0.0300(2) 0.07382(5) 0.0815(6) Uani d . 1 . . N
  N23 0.63334(14) 0.1829(2) 0.04806(4) 0.0700(6) Uani d . 1 . . N
  H225 0.6982 0.2012 0.0554 0.084 Uiso calc R 1 . . H
  N24 0.91336(18) 0.7030(2) 0.12693(5) 0.0932(7) Uani d . 1 . . N
  N25 0.9094(2) 0.2369(3) 0.01851(8) 0.1342(11) Uani d . 1 . . N
  N26 0.5178(2) 0.4254(3) -0.03876(5) 0.1155(10) Uani d . 1 . . N
  C301 0.18364(17) 0.6636(2) 0.13726(5) 0.0658(7) Uani d . 1 . . C
  H301 0.1100 0.6501 0.1338 0.079 Uiso calc R 1 . . H
  H302 0.1942 0.7337 0.1521 0.079 Uiso calc R 1 . . H
  C302 0.23461(17) 0.5299(3) 0.14700(5) 0.0661(7) Uani d . 1 . . C
  H303 0.3036 0.5483 0.1551 0.079 Uiso calc R 1 . . H
  H304 0.1951 0.4872 0.1620 0.079 Uiso calc R 1 . . H
  C303 0.13751(17) 0.3769(2) 0.11166(5) 0.0669(7) Uani d . 1 . . C
  H305 0.1316 0.2831 0.1186 0.080 Uiso calc R 1 . . H
  H306 0.0820 0.4306 0.1194 0.080 Uiso calc R 1 . . H
  C304 0.12883(18) 0.3787(3) 0.07916(5) 0.0705(7) Uani d . 1 . . C
  H307 0.1697 0.3040 0.0717 0.085 Uiso calc R 1 . . H
  H308 0.0575 0.3631 0.0728 0.085 Uiso calc R 1 . . H
  C305 0.10003(19) 0.6253(3) 0.07286(5) 0.0723(7) Uani d . 1 . . C
  H309 0.0474 0.5983 0.0861 0.087 Uiso calc R 1 . . H
  H310 0.0654 0.6546 0.0548 0.087 Uiso calc R 1 . . H
  C306 0.15841(19) 0.7431(3) 0.08559(5) 0.0720(7) Uani d . 1 . . C
  H311 0.1097 0.8108 0.0922 0.086 Uiso calc R 1 . . H
  H312 0.1973 0.7857 0.0705 0.086 Uiso calc R 1 . . H
  C307 0.30984(18) 0.8152(2) 0.11578(5) 0.0698(7) Uani d . 1 . . C
  H313 0.3318 0.8144 0.1362 0.084 Uiso calc R 1 . . H
  H314 0.2793 0.9045 0.1114 0.084 Uiso calc R 1 . . H
  C308 0.40249(19) 0.7955(3) 0.09765(5) 0.0770(7) Uani d . 1 . . C
  H315 0.3800 0.7802 0.0775 0.092 Uiso calc R 1 . . H
  H316 0.4448 0.8779 0.0985 0.092 Uiso calc R 1 . . H
  C309 0.4624(2) 0.6796(3) 0.10810(6) 0.0777(8) Uani d . 1 . . C
  C310 0.32738(18) 0.3346(3) 0.12101(5) 0.0749(7) Uani d . 1 . . C
  H317 0.3264 0.2925 0.1019 0.090 Uiso calc R 1 . . H
  H318 0.3922 0.3837 0.1238 0.090 Uiso calc R 1 . . H
  C311 0.32268(19) 0.2233(3) 0.14347(6) 0.0830(8) Uani d . 1 . . C
  H319 0.3255 0.2623 0.1629 0.100 Uiso calc R 1 . . H
  H332 0.2595 0.1705 0.1408 0.100 Uiso calc R 1 . . H
  C312 0.4144(2) 0.1348(3) 0.13906(6) 0.0824(8) Uani d . 1 . . C
  C313 0.2085(2) 0.4973(3) 0.03850(5) 0.0851(8) Uani d . 1 . . C
  H321 0.2669 0.4350 0.0398 0.102 Uiso calc R 1 . . H
  H322 0.2338 0.5873 0.0330 0.102 Uiso calc R 1 . . H
  C314 0.1328(2) 0.4469(3) 0.01528(6) 0.0983(9) Uani d . 1 . . C
  H323 0.1032 0.3604 0.0214 0.118 Uiso calc R 1 . . H
  H324 0.0773 0.5132 0.0127 0.118 Uiso calc R 1 . . H
  C315 0.1819(3) 0.4269(3) -0.01234(7) 0.1062(11) Uani d . 1 . . C
  N31 0.23100(14) 0.70652(19) 0.11034(4) 0.0617(5) Uani d . 1 . . N
  N32 0.23999(13) 0.4365(2) 0.12196(4) 0.0638(5) Uani d . 1 . . N
  N33 0.16330(15) 0.5074(2) 0.06715(4) 0.0685(5) Uani d . 1 . . N
  H325 0.2202 0.5253 0.0788 0.082 Uiso calc R 1 . . H
  N34 0.50849(19) 0.5914(3) 0.11746(5) 0.1034(8) Uani d . 1 . . N
  N35 0.48413(18) 0.0757(3) 0.13599(5) 0.0939(8) Uani d . 1 . . N
  N36 0.2163(3) 0.4116(3) -0.03344(6) 0.1344(11) Uani d . 1 . . N
  Cl1 0.97209(5) 0.37066(7) 0.186080(14) 0.06566(18) Uani d . 1 . . Cl
  O11 0.87181(17) 0.3970(3) 0.19581(5) 0.1484(9) Uani d . 1 . . O
  O12 0.95953(15) 0.3190(2) 0.15799(4) 0.1155(7) Uani d . 1 . . O
  O13 1.01963(18) 0.2737(2) 0.20408(5) 0.1442(9) Uani d . 1 . . O
  O14 1.02135(15) 0.4965(2) 0.18619(4) 0.1192(7) Uani d . 1 . . O
  Cl2 0.27955(6) 0.05891(8) 0.039000(16) 0.0780(2) Uani d . 1 . . Cl
  O21 0.3214(3) -0.0590(3) 0.03311(5) 0.1945(14) Uani d . 1 . . O
  O22 0.2823(3) 0.1527(3) 0.01694(6) 0.1950(12) Uani d . 1 . . O
  O23 0.1824(2) 0.0423(4) 0.03893(10) 0.2490(19) Uani d . 1 . . O
  O24 0.2988(3) 0.0952(3) 0.06748(6) 0.2225(16) Uani d . 1 . . O
  Cl3 0.31824(5) 0.90705(8) 0.208730(15) 0.0739(2) Uani d . 1 . . Cl
  O31 0.28191(16) 1.0002(3) 0.18826(5) 0.1536(9) Uani d . 1 . . O
  O32 0.32113(16) 0.7729(2) 0.19764(4) 0.1244(7) Uani d . 1 . . O
  O33 0.24697(16) 0.9043(2) 0.23099(4) 0.1291(7) Uani d . 1 . . O
  O34 0.41152(16) 0.9381(2) 0.22253(5) 0.1394(8) Uani d . 1 . . O
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
  C101 0.0578(15) 0.0500(16) 0.0590(14) -0.0102(13) 0.0043(11) -0.0113(12)
  C102 0.0521(14) 0.0489(15) 0.0532(14) -0.0084(12) -0.0032(11) -0.0046(12)
  C103 0.0550(14) 0.0418(16) 0.0643(15) 0.0077(11) 0.0033(12) 0.0018(12)
  C104 0.0634(16) 0.0435(15) 0.0618(14) 0.0018(12) 0.0030(12) 0.0070(12)
  C105 0.0609(15) 0.0550(17) 0.0618(15) -0.0060(13) 0.0104(12) 0.0037(13)
  C106 0.0617(15) 0.0570(17) 0.0587(14) -0.0064(12) 0.0119(11) -0.0017(13)
  C107 0.0616(16) 0.0569(17) 0.0688(17) -0.0026(13) 0.0046(12) -0.0050(13)
  C108 0.0787(19) 0.073(2) 0.0772(19) 0.0063(15) 0.0004(14) 0.0014(15)
  C109 0.084(2) 0.066(2) 0.0845(19) 0.0013(17) -0.0064(16) 0.0026(17)
  C110 0.0474(14) 0.0445(15) 0.0535(14) 0.0043(10) 0.0060(10) -0.0021(11)
  C111 0.0498(14) 0.0577(16) 0.0692(16) 0.0027(11) 0.0120(12) -0.0039(13)
  C112 0.0526(15) 0.0558(17) 0.0737(19) -0.0004(12) 0.0179(14) -0.0095(15)
  C113 0.0701(16) 0.0581(18) 0.0658(15) -0.0088(13) -0.0005(13) 0.0014(14)
  C114 0.0703(17) 0.0706(19) 0.0740(17) -0.0115(14) -0.0074(14) -0.0011(15)
  C115 0.0657(19) 0.074(2) 0.0741(19) -0.0074(15) -0.0082(15) 0.0049(16)
  N11 0.0543(12) 0.0488(13) 0.0589(12) -0.0078(10) 0.0084(9) -0.0046(10)
  N12 0.0500(10) 0.0387(12) 0.0469(11) 0.0024(9) 0.0024(8) -0.0003(9)
  N13 0.0597(13) 0.0478(13) 0.0534(11) -0.0047(10) 0.0058(10) 0.0075(10)
  N14 0.102(2) 0.0714(19) 0.1119(19) 0.0078(14) -0.0139(15) 0.0021(15)
  N15 0.0796(15) 0.0562(15) 0.0854(16) -0.0056(11) 0.0272(12) -0.0019(12)
  N16 0.0857(18) 0.107(2) 0.1031(19) -0.0073(14) -0.0049(14) 0.0365(16)
  C201 0.0687(17) 0.0668(19) 0.0617(15) -0.0043(14) -0.0001(13) 0.0042(14)
  C202 0.0855(19) 0.0685(19) 0.0763(19) 0.0093(15) 0.0017(14) 0.0168(15)
  C203 0.109(2) 0.076(2) 0.083(2) 0.0065(19) 0.0042(17) -0.0041(17)
  C204 0.099(2) 0.077(2) 0.0784(19) 0.0005(17) -0.0029(16) -0.0140(17)
  C205 0.0619(16) 0.084(2) 0.0606(15) 0.0014(14) -0.0047(13) -0.0103(14)
  C206 0.0606(17) 0.0763(19) 0.0637(15) 0.0064(14) -0.0054(12) -0.0110(14)
  C207 0.0595(15) 0.0612(17) 0.0650(15) 0.0000(13) 0.0075(12) -0.0042(13)
  C208 0.0619(16) 0.0630(18) 0.0780(17) -0.0002(14) 0.0045(13) -0.0112(14)
  C209 0.0634(19) 0.063(2) 0.0959(19) 0.0021(16) 0.0010(15) -0.0118(17)
  C210 0.118(3) 0.085(2) 0.117(2) 0.034(2) 0.031(2) 0.0158(19)
  C211 0.113(3) 0.099(3) 0.178(3) 0.035(2) 0.041(2) 0.030(3)
  C212 0.099(3) 0.095(3) 0.175(4) 0.024(2) 0.028(2) 0.036(3)
  C213 0.0697(17) 0.089(2) 0.0622(16) 0.0084(14) -0.0042(13) -0.0104(15)
  C214 0.080(2) 0.105(2) 0.0711(18) 0.0128(16) -0.0115(15) -0.0121(18)
  C215 0.089(2) 0.117(3) 0.072(2) 0.026(2) -0.0087(18) -0.010(2)
  N21 0.0538(13) 0.0619(14) 0.0572(12) 0.0019(11) -0.0012(9) -0.0035(11)
  N22 0.0976(18) 0.0690(17) 0.0785(16) 0.0214(14) 0.0111(13) 0.0073(12)
  N23 0.0693(14) 0.0773(17) 0.0627(14) 0.0052(11) -0.0067(11) -0.0152(13)
  N24 0.0793(17) 0.0677(18) 0.133(2) -0.0077(13) 0.0086(15) -0.0144(15)
  N25 0.109(2) 0.101(3) 0.193(3) -0.0021(19) 0.0037(19) 0.044(2)
  N26 0.122(2) 0.146(3) 0.0774(19) 0.0350(19) -0.0093(16) 0.0058(17)
  C301 0.0626(16) 0.0672(19) 0.0677(16) 0.0055(13) 0.0040(13) -0.0109(14)
  C302 0.0596(15) 0.071(2) 0.0680(16) -0.0039(14) 0.0015(12) 0.0058(15)
  C303 0.0633(16) 0.0553(17) 0.0817(18) -0.0061(13) -0.0035(13) 0.0080(14)
  C304 0.0780(17) 0.0552(19) 0.0778(19) -0.0049(14) -0.0027(13) -0.0011(14)
  C305 0.0815(18) 0.0603(19) 0.0737(17) 0.0121(16) -0.0133(14) 0.0003(14)
  C306 0.0824(18) 0.0557(18) 0.0769(17) 0.0131(14) -0.0086(14) -0.0032(14)
  C307 0.0726(17) 0.0569(18) 0.0801(17) 0.0044(14) 0.0041(14) -0.0073(14)
  C308 0.0782(19) 0.068(2) 0.0851(18) -0.0026(15) 0.0104(15) -0.0090(16)
  C309 0.070(2) 0.081(3) 0.083(2) 0.0036(17) 0.0057(16) -0.0136(18)
  C310 0.0622(17) 0.0669(19) 0.0951(19) 0.0022(14) -0.0010(14) 0.0123(16)
  C311 0.0679(18) 0.070(2) 0.111(2) 0.0019(15) 0.0008(15) 0.0165(17)
  C312 0.064(2) 0.066(2) 0.116(2) 0.0004(17) -0.0125(18) 0.0041(17)
  C313 0.110(2) 0.071(2) 0.0751(19) -0.0075(16) 0.0074(17) -0.0028(15)
  C314 0.131(3) 0.085(2) 0.078(2) -0.0088(19) 0.0030(19) -0.0017(17)
  C315 0.155(3) 0.087(3) 0.077(2) -0.011(2) 0.011(2) -0.005(2)
  N31 0.0652(13) 0.0527(14) 0.0669(13) 0.0072(11) 0.0017(11) -0.0054(11)
  N32 0.0540(13) 0.0553(14) 0.0818(14) -0.0008(10) 0.0001(10) 0.0019(12)
  N33 0.0829(14) 0.0542(15) 0.0681(14) 0.0004(12) -0.0023(11) -0.0024(11)
  N34 0.0929(19) 0.113(2) 0.1036(19) 0.0263(16) -0.0084(14) -0.0082(17)
  N35 0.0695(17) 0.0828(19) 0.1283(19) 0.0127(14) -0.0077(15) -0.0039(15)
  N36 0.209(3) 0.113(2) 0.083(2) -0.016(2) 0.030(2) -0.0047(19)
  Cl1 0.0809(5) 0.0518(4) 0.0638(4) -0.0006(4) -0.0020(3) -0.0024(4)
  O11 0.1226(18) 0.152(2) 0.177(2) -0.0022(15) 0.0718(16) -0.0020(17)
  O12 0.1377(17) 0.1248(18) 0.0819(13) 0.0248(13) -0.0192(11) -0.0270(12)
  O13 0.204(2) 0.0799(16) 0.1398(18) 0.0068(15) -0.0941(17) 0.0033(14)
  O14 0.1395(17) 0.0644(14) 0.1568(18) -0.0216(13) 0.0413(14) -0.0096(13)
  Cl2 0.0866(5) 0.0714(6) 0.0768(5) 0.0156(4) 0.0129(4) 0.0034(4)
  O21 0.346(4) 0.134(2) 0.1063(17) 0.136(3) 0.047(2) 0.0049(16)
  O22 0.291(4) 0.128(2) 0.169(2) 0.045(2) 0.053(2) 0.059(2)
  O23 0.108(2) 0.227(4) 0.412(6) -0.029(2) 0.007(3) 0.033(3)
  O24 0.391(5) 0.148(3) 0.123(2) 0.071(3) -0.043(2) -0.0540(19)
  Cl3 0.0720(5) 0.0763(6) 0.0724(4) 0.0075(4) -0.0072(4) 0.0004(4)
  O31 0.1253(18) 0.164(2) 0.171(2) 0.0157(15) -0.0060(15) 0.0938(19)
  O32 0.1571(19) 0.1055(18) 0.1090(15) -0.0002(14) -0.0109(13) -0.0400(14)
  O33 0.1357(17) 0.129(2) 0.1268(17) 0.0244(14) 0.0477(14) 0.0066(14)
  O34 0.0928(15) 0.125(2) 0.195(2) -0.0090(13) -0.0504(14) -0.0282(16)
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
  C101 N11 . 1.478(2) ?
  C101 C102 . 1.509(3) ?
  C101 H101 . 0.9700 ?
  C101 H102 . 0.9700 ?
  C102 N12 . 1.474(2) ?
  C102 H103 . 0.9700 ?
  C102 H104 . 0.9700 ?
  C103 N12 . 1.476(3) ?
  C103 C104 . 1.502(3) ?
  C103 H105 . 0.9700 ?
  C103 H106 . 0.9700 ?
  C104 N13 . 1.477(3) ?
  C104 H107 . 0.9700 ?
  C104 H108 . 0.9700 ?
  C105 N13 . 1.442(2) ?
  C105 C106 . 1.527(3) ?
  C105 H109 . 0.9700 ?
  C105 H110 . 0.9700 ?
  C106 N11 . 1.489(2) ?
  C106 H111 . 0.9700 ?
  C106 H112 . 0.9700 ?
  C107 N11 . 1.467(3) ?
  C107 C108 . 1.492(3) ?
  C107 H113 . 0.9700 ?
  C107 H114 . 0.9700 ?
  C108 C109 . 1.465(4) ?
  C108 H115 . 0.9700 ?
  C108 H116 . 0.9700 ?
  C109 N14 . 1.124(3) ?
  C110 N12 . 1.468(2) ?
  C110 C111 . 1.504(3) ?
  C110 H117 . 0.9700 ?
  C110 H118 . 0.9700 ?
  C111 C112 . 1.456(3) ?
  C111 H119 . 0.9700 ?
  C111 H120 . 0.9700 ?
  C112 N15 . 1.125(3) ?
  C113 N13 . 1.448(3) ?
  C113 C114 . 1.507(3) ?
  C113 H121 . 0.9700 ?
  C113 H122 . 0.9700 ?
  C114 C115 . 1.455(3) ?
  C114 H123 . 0.9700 ?
  C114 H124 . 0.9700 ?
  C115 N16 . 1.099(3) ?
  N13 H125 . 0.9100 ?
  C201 N21 . 1.477(3) ?
  C201 C202 . 1.497(3) ?
  C201 H201 . 0.9700 ?
  C201 H202 . 0.9700 ?
  C202 N22 . 1.504(3) ?
  C202 H203 . 0.9700 ?
  C202 H204 . 0.9700 ?
  C203 N22 . 1.491(3) ?
  C203 C204 . 1.506(3) ?
  C203 H205 . 0.9700 ?
  C203 H206 . 0.9700 ?
  C204 N23 . 1.453(3) ?
  C204 H207 . 0.9700 ?
  C204 H208 . 0.9700 ?
  C205 N23 . 1.450(3) ?
  C205 C206 . 1.509(3) ?
  C205 H209 . 0.9700 ?
  C205 H210 . 0.9700 ?
  C206 N21 . 1.454(3) ?
  C206 H211 . 0.9700 ?
  C206 H212 . 0.9700 ?
  C207 N21 . 1.473(3) ?
  C207 C208 . 1.525(3) ?
  C207 H213 . 0.9700 ?
  C207 H214 . 0.9700 ?
  C208 C209 . 1.455(4) ?
  C208 H215 . 0.9700 ?
  C208 H216 . 0.9700 ?
  C209 N24 . 1.125(3) ?
  C210 N22 . 1.439(3) ?
  C210 C211 . 1.461(4) ?
  C210 H217 . 0.9700 ?
  C210 H218 . 0.9700 ?
  C211 C212 . 1.422(4) ?
  C211 H219 . 0.9700 ?
  C211 H220 . 0.9700 ?
  C212 N25 . 1.086(4) ?
  C213 C214 . 1.492(3) ?
  C213 N23 . 1.495(3) ?
  C213 H221 . 0.9700 ?
  C213 H222 . 0.9700 ?
  C214 C215 . 1.444(4) ?
  C214 H223 . 0.9700 ?
  C214 H224 . 0.9700 ?
  C215 N26 . 1.146(4) ?
  N23 H225 . 0.9100 ?
  C301 N31 . 1.468(3) ?
  C301 C302 . 1.516(3) ?
  C301 H301 . 0.9700 ?
  C301 H302 . 0.9700 ?
  C302 N32 . 1.471(3) ?
  C302 H303 . 0.9700 ?
  C302 H304 . 0.9700 ?
  C303 C304 . 1.496(3) ?
  C303 N32 . 1.507(3) ?
  C303 H305 . 0.9700 ?
  C303 H306 . 0.9700 ?
  C304 N33 . 1.446(3) ?
  C304 H307 . 0.9700 ?
  C304 H308 . 0.9700 ?
  C305 N33 . 1.439(3) ?
  C305 C306 . 1.478(3) ?
  C305 H309 . 0.9700 ?
  C305 H310 . 0.9700 ?
  C306 N31 . 1.489(3) ?
  C306 H311 . 0.9700 ?
  C306 H312 . 0.9700 ?
  C307 N31 . 1.483(3) ?
  C307 C308 . 1.506(3) ?
  C307 H313 . 0.9700 ?
  C307 H314 . 0.9700 ?
  C308 C309 . 1.438(4) ?
  C308 H315 . 0.9700 ?
  C308 H316 . 0.9700 ?
  C309 N34 . 1.120(3) ?
  C310 C311 . 1.499(3) ?
  C310 N32 . 1.506(3) ?
  C310 H317 . 0.9700 ?
  C310 H318 . 0.9700 ?
  C311 C312 . 1.489(4) ?
  C311 H319 . 0.9700 ?
  C311 H332 . 0.9700 ?
  C312 N35 . 1.086(3) ?
  C313 N33 . 1.470(3) ?
  C313 C314 . 1.501(3) ?
  C313 H321 . 0.9700 ?
  C313 H322 . 0.9700 ?
  C314 C315 . 1.460(4) ?
  C314 H323 . 0.9700 ?
  C314 H324 . 0.9700 ?
  C315 N36 . 1.097(3) ?
  N33 H325 . 0.9100 ?
  Cl1 O14 . 1.3785(19) ?
  Cl1 O13 . 1.381(2) ?
  Cl1 O12 . 1.3899(19) ?
  Cl1 O11 . 1.418(2) ?
  Cl2 O23 . 1.271(3) ?
  Cl2 O21 . 1.301(2) ?
  Cl2 O22 . 1.366(3) ?
  Cl2 O24 . 1.370(3) ?
  Cl3 O31 . 1.374(2) ?
  Cl3 O34 . 1.375(2) ?
  Cl3 O32 . 1.400(2) ?
  Cl3 O33 . 1.411(2) ?