data_2012406
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m50
_journal_page_last  m52
_publ_section_title
;
A triboluminescent europium(III) complex
;
loop_
_publ_author_name
  'Zheng, Zhiping'
  'Wang, Jiafu'
  'Liu, Hui'
  'Carducci, Michael D.'
  'Peyghambarian, Nasser '
  'Jabbourb, Ghassan E.'
_chemical_formula_moiety  'C36 H24 Eu F9 N2 O6 S3'
_chemical_formula_sum  'C36 H24 Eu F9 N2 O6 S3'
_chemical_formula_iupac  '[Eu (C8 H4 F3 O2 S)3 (C12 H12 N2)]'
_chemical_formula_weight  999.71
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P c a 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  'x+1/2, -y, z'
  '-x+1/2, y, z+1/2'
_cell_length_a  20.781(2)
_cell_length_b  10.7159(12)
_cell_length_c  17.8255(19)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  3969.6(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  170(2)
_exptl_crystal_density_diffrn  1.673
_diffrn_ambient_temperature  170(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
  Eu  .112627(6)  .209028(12)  .08773(4)  .03152(4) Uani d U 1 . . Eu
  S1_1  -.02018(5)  -.05269(10)  -.09221(7)  .0538(3) Uani d DU 1 . . S
  C2_1  -.07264(18)  -.0835(3)  -.1638(2)  .0559(10) Uani d DU 1 . . C
  H2A_1  -.0885  -.1645  -.1751  .067 Uiso calc R 1 . . H
  C3_1  -.08884(18)  .0199(4)  -.20225(19)  .0563(11) Uani d DU 1 . . C
  H3A_1  -.1179  .0203  -.2434  .068 Uiso calc R 1 . . H
  C4_1  -.05799(17)  .1274(3)  -.17471(18)  .0467(9) Uani d DU 1 . . C
  H4A_1  -.0638  .2084  -.1954  .056 Uiso calc R 1 . . H
  C5_1  -.01870(15)  .1029(2)  -.11492(16)  .0399(8) Uani d DU 1 . . C
  C6_1  .02317(16)  .1865(3)  -.07155(18)  .0364(7) Uani d U 1 . . C
  C7_1  .02940(17)  .3118(3)  -.0939(2)  .0400(8) Uani d U 1 . . C
  H7A_1  .0060  .3403  -.1363  .048 Uiso calc R 1 . . H
  C8_1  .06836(16)  .3943(3)  -.05609(19)  .0349(7) Uani d U 1 . . C
  C9_1  .08066(19)  .5242(3)  -.0907(2)  .0470(9) Uani d U 1 . . C
  F1_1  .04129(14)  .5500(2)  -.14797(16)  .0736(7) Uani d U 1 . . F
  F2_1  .07324(13)  .6145(2)  -.04122(16)  .0678(7) Uani d U 1 . . F
  F3_1  .14097(14)  .5315(3)  -.11521(19)  .0794(9) Uani d U 1 . . F
  O1_1  .05298(12)  .1383(2)  -.01716(14)  .0424(6) Uani d U 1 . . O
  O2_1  .09858(12)  .3789(2)  .00433(16)  .0430(6) Uani d U 1 . . O
  S1A_2  .04488(5)  -.24921(9)  .13568(8)  .0481(3) Uani d PDU  .968(4) A 1 S
  C2A_2  -.00621(19)  -.3667(3)  .1609(4)  .0619(13) Uani d PDU  .968(4) A 1 C
  H2AA_2  .0058  -.4522  .1625  .074 Uiso calc PR  .968(4) A 1 H
  C3A_2  -.06534(19)  -.3246(3)  .1781(4)  .0682(14) Uani d PDU  .968(4) A 1 C
  H3AA_2  -.0997  -.3771  .1935  .082 Uiso calc PR  .968(4) A 1 H
  C4A_2  -.0706(2)  -.1942(4)  .1708(6)  .0556(15) Uani d PDU  .968(4) A 1 C
  H4AA_2  -.1089  -.1490  .1812  .067 Uiso calc PR  .968(4) A 1 H
  C5A_2  -.01458(13)  -.1395(2)  .14714(19)  .0396(8) Uani d PDU  .968(4) A 1
  C
  C5B_2  -.01458(13)  -.1395(2)  .14714(19)  .0396(8) Uani d PDU  .032 A 2 C
  C4B_2  .0334(10)  -.227(2)  .151(6)  .043(6) Uani d PDU  .032(4) A 2 C
  H4BB_2  .0778  -.2080  .1446  .052 Uiso calc PR  .032(4) A 2 H
  C3B_2  .010(2)  -.348(3)  .164(10)  .057(7) Uani d PDU  .032(4) A 2 C
  H3BB_2  .0362  -.4204  .1657  .068 Uiso calc PR  .032(4) A 2 H
  C2B_2  -.054(2)  -.350(3)  .175(9)  .064(8) Uani d PDU  .032(4) A 2 C
  H2BB_2  -.0783  -.4236  .1844  .077 Uiso calc PR  .032(4) A 2 H
  S1B_2  -.0876(12)  -.204(3)  .170(5)  .055(7) Uani d PDU  .032(4) A 2 S
  C6_2  .00001(16)  -.0073(3)  .13583(18)  .0355(7) Uani d U 1 . . C
  C7_2  -.05096(16)  .0807(3)  .1372(2)  .0418(8) Uani d U 1 A . C
  H7B_2  -.0939  .0504  .1391  .050 Uiso calc R 1 . . H
  C8_2  -.04145(17)  .2072(3)  .1359(2)  .0396(7) Uani d U 1 . . C
  C9_2  -.09943(19)  .2945(4)  .1419(3)  .0573(11) Uani d U 1 A . C
  F1_2  -.15569(10)  .2379(2)  .1314(2)  .0727(7) Uani d U 1 . . F
  F2_2  -.10184(14)  .3494(3)  .2083(2)  .0974(11) Uani d U 1 . . F
  F3_2  -.09553(11)  .3854(3)  .0921(3)  .1014(11) Uani d U 1 . . F
  O1_2  .05815(10)  .0229(2)  .12620(13)  .0356(5) Uani d U 1 A . O
  O2_2  .01104(11)  .2676(2)  .13139(17)  .0464(6) Uani d U 1 A . O
  S1A_3  .26730(17)  -.0474(2)  .2386(2)  .0559(6) Uani d PDU  .713(4) B 1 S
  C2A_3  .3306(5)  -.0787(5)  .2971(8)  .062(2) Uani d PDU  .713(4) B 1 C
  H2AC_3  .3505  -.1582  .3012  .074 Uiso calc PR  .713(4) B 1 H
  C3A_3  .3491(5)  .0222(6)  .3365(7)  .059(2) Uani d PDU  .713(4) B 1 C
  H3AC_3  .3839  .0221  .3709  .070 Uiso calc PR  .713(4) B 1 H
  C4A_3  .3110(7)  .1277(7)  .3211(8)  .0502(19) Uani d PDU  .713(4) B 1 C
  H4AC_3  .3165  .2060  .3452  .060 Uiso calc PR  .713(4) B 1 H
  C5A_3  .26525(15)  .1052(2)  .26741(17)  .0409(8) Uani d PDU  .713(4) B 1 C
  C5B_3  .26525(15)  .1052(2)  .26741(17)  .0409(8) Uani d PDU  .287 B 2 C
  C4B_3  .2716(12)  -.0191(8)  .2508(13)  .047(4) Uani d PDU  .287(4) B 2 C
  H4BD_3  .2486  -.0596  .2117  .056 Uiso calc PR  .287(4) B 2 H
  C3B_3  .3159(15)  -.0800(9)  .2980(18)  .064(5) Uani d PDU  .287(4) B 2 C
  H3BD_3  .3249  -.1668  .2956  .077 Uiso calc PR  .287(4) B 2 H
  C2B_3  .3441(15)  -.0016(10)  .3469(17)  .065(6) Uani d PDU  .287(4) B 2 C
  H2BD_3  .3740  -.0273  .3842  .079 Uiso calc PR  .287(4) B 2 H
  S1B_3  .3199(5)  .1495(7)  .3345(6)  .0566(15) Uani d PDU  .287(4) B 2 S
  C6_3  .21914(17)  .1881(3)  .2319(2)  .0405(8) Uani d U 1 . . C
  C7_3  .2191(2)  .3166(4)  .2504(2)  .0560(11) Uani d U 1 B . C
  H7C_3  .2492  .3461  .2864  .067 Uiso calc R 1 . . H
  C8_3  .1778(2)  .3993(4)  .2185(3)  .0570(11) Uani d U 1 . . C
  C9_3  .1820(3)  .5367(5)  .2427(4)  .0941(19) Uani d U 1 B . C
  F1_3  .2318(2)  .5613(3)  .2867(3)  .162(2) Uani d U 1 . . F
  F2_3  .1293(2)  .5705(4)  .2783(3)  .1294(16) Uani d U 1 . . F
  F3_3  .1868(2)  .6129(3)  .1854(3)  .1242(14) Uani d U 1 . . F
  O1_3  .18061(10)  .1394(2)  .18551(13)  .0365(5) Uani d U 1 B . O
  O2_3  .13579(14)  .3809(3)  .16853(16)  .0492(6) Uani d U 1 B . O
  N1_4  .22399(13)  .2751(3)  .03832(17)  .0371(6) Uani d U 1 . . N
  C2_4  .24148(18)  .3959(3)  .0419(2)  .0474(9) Uani d U 1 . . C
  H2_4  .2113  .4550  .0603  .057 Uiso calc R 1 . . H
  C3_4  .30138(19)  .4374(4)  .0200(2)  .0528(10) Uani d U 1 . . C
  H3_4  .3114  .5238  .0225  .063 Uiso calc R 1 . . H
  C4_4  .34688(19)  .3539(4)  -.0056(2)  .0531(10) Uani d U 1 . . C
  C5_4  .32873(19)  .2297(4)  -.0092(2)  .0546(10) Uani d U 1 . . C
  H5_4  .3586  .1690  -.0264  .066 Uiso calc R 1 . . H
  C6_4  .26744(16)  .1929(3)  .0120(2)  .0366(7) Uani d U 1 . . C
  C7_4  .24603(16)  .0606(3)  .00579(19)  .0373(7) Uani d U 1 . . C
  C8_4  .2839(2)  -.0305(4)  -.0258(2)  .0487(9) Uani d U 1 . . C
  H8_4  .3261  -.0104  -.0425  .058 Uiso calc R 1 . . H
  C9_4  .2612(2)  -.1509(4)  -.0333(2)  .0527(9) Uani d U 1 . . C
  C10_4  .2000(2)  -.1761(4)  -.0067(2)  .0547(10) Uani d U 1 . . C
  H10_4  .1829  -.2582  -.0094  .066 Uiso calc R 1 . . H
  C11_4  .1646(2)  -.0812(3)  .0236(2)  .0498(9) Uani d U 1 . . C
  H11_4  .1226  -.1003  .0412  .060 Uiso calc R 1 . . H
  N12_4  .18505(14)  .0375(3)  .03029(16)  .0380(6) Uani d U 1 . . N
  C13_4  .3020(3)  -.2488(4)  -.0718(3)  .0745(15) Uani d U 1 . . C
  H13A_4  .2787  -.3283  -.0729  .112 Uiso calc R 1 . . H
  H13B_4  .3424  -.2595  -.0443  .112 Uiso calc R 1 . . H
  H13C_4  .3114  -.2221  -.1233  .112 Uiso calc R 1 . . H
  C14_4  .4134(2)  .3934(5)  -.0298(3)  .0854(18) Uani d U 1 . . C
  H14A_4  .4377  .3200  -.0462  .128 Uiso calc R 1 . . H
  H14B_4  .4356  .4330  .0125  .128 Uiso calc R 1 . . H
  H14C_4  .4100  .4529  -.0713  .128 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
  Eu  .02751(7)  .03397(7)  .03309(7)  -.00574(5)  -.00421(9)  .00092(10)
  S1_1  .0554(6)  .0535(6)  .0526(6)  -.0235(5)  -.0092(5)  .0050(5)
  C2_1  .053(2)  .067(3)  .048(2)  -.027(2)  .0040(19)  -.0110(19)
  C3_1  .042(2)  .087(3)  .040(2)  -.014(2)  -.0027(17)  -.014(2)
  C4_1  .042(2)  .064(2)  .0337(18)  -.0025(18)  -.0068(15)  -.0030(17)
  C5_1  .0328(17)  .054(2)  .0325(17)  -.0072(15)  .0001(13)  -.0026(15)
  C6_1  .0341(17)  .0445(18)  .0307(16)  -.0052(14)  .0006(13)  -.0022(14)
  C7_1  .0402(19)  .0447(19)  .0351(17)  -.0009(15)  -.0052(15)  .0054(15)
  C8_1  .0312(16)  .0365(17)  .0372(17)  .0011(13)  .0049(13)  .0030(14)
  C9_1  .043(2)  .042(2)  .056(2)  -.0014(16)  .0028(18)  .0125(17)
  F1_1  .0927(19)  .0586(15)  .0696(16)  -.0042(14)  -.0192(15)  .0268(13)
  F2_1  .0859(18)  .0393(12)  .0783(17)  -.0030(12)  .0011(14)  -.0018(12)
  F3_1  .0553(16)  .0724(18)  .110(3)  -.0050(14)  .0301(16)  .0333(17)
  O1_1  .0479(14)  .0400(13)  .0392(13)  -.0120(11)  -.0144(11)  .0041(10)
  O2_1  .0438(14)  .0362(13)  .0489(15)  -.0083(11)  -.0105(12)  .0057(11)
  S1A_2  .0515(6)  .0372(5)  .0556(7)  .0005(4)  .0076(5)  .0018(4)
  C2A_2  .079(3)  .035(2)  .072(3)  -.010(2)  .018(3)  -.001(2)
  C3A_2  .076(3)  .044(2)  .084(3)  -.019(2)  .024(3)  -.008(3)
  C4A_2  .050(3)  .045(2)  .071(3)  -.014(2)  .018(4)  -.003(3)
  C5A_2  .0422(19)  .0391(17)  .0376(18)  -.0069(14)  .0037(14)  -.0008(15)
  C5B_2  .0422(19)  .0391(17)  .0376(18)  -.0069(14)  .0037(14)  -.0008(15)
  C4B_2  .051(10)  .038(9)  .041(15)  -.006(8)  .016(15)  .009(15)
  C3B_2  .070(12)  .038(8)  .063(14)  -.015(10)  .015(14)  .001(14)
  C2B_2  .072(13)  .047(10)  .074(18)  -.026(11)  .019(17)  -.002(17)
  S1B_2  .044(10)  .053(11)  .069(17)  -.032(8)  .003(15)  -.019(13)
  C6_2  .0356(17)  .0414(16)  .0294(16)  -.0059(13)  .0012(13)  .0015(14)
  C7_2  .0317(16)  .0430(18)  .051(2)  -.0050(14)  -.0013(15)  .0066(16)
  C8_2  .0355(17)  .0434(18)  .0399(19)  .0023(14)  -.0003(15)  .0040(16)
  C9_2  .038(2)  .048(2)  .086(3)  -.0030(16)  .004(2)  .015(2)
  F1_2  .0319(11)  .0591(14)  .127(2)  -.0005(10)  -.0016(13)  .0108(14)
  F2_2  .0705(19)  .082(2)  .140(3)  .0235(16)  .0074(18)  -.044(2)
  F3_2  .0517(12)  .0805(17)  .172(3)  .0088(12)  -.003(3)  .065(3)
  O1_2  .0306(11)  .0389(12)  .0373(12)  -.0036(9)  -.0004(10)  .0033(10)
  O2_2  .0343(13)  .0402(13)  .0648(17)  -.0038(10)  .0028(12)  .0033(12)
  S1A_3  .0574(13)  .0578(11)  .0526(13)  .0199(10)  -.0107(9)  -.0074(9)
  C2A_3  .040(5)  .084(4)  .061(5)  .025(3)  .000(4)  .009(4)
  C3A_3  .038(4)  .097(5)  .041(4)  .000(4)  -.007(3)  .013(4)
  C4A_3  .044(5)  .074(4)  .033(6)  -.007(4)  -.008(3)  -.001(3)
  C5A_3  .0335(17)  .059(2)  .0300(16)  .0010(15)  -.0016(13)  -.0058(15)
  C5B_3  .0335(17)  .059(2)  .0300(16)  .0010(15)  -.0016(13)  -.0058(15)
  C4B_3  .044(8)  .060(6)  .037(9)  .004(7)  -.001(6)  .006(7)
  C3B_3  .052(11)  .081(7)  .059(9)  .019(7)  .006(8)  .013(7)
  C2B_3  .050(10)  .102(8)  .045(10)  .007(9)  -.006(8)  .024(8)
  S1B_3  .037(3)  .095(4)  .038(3)  -.002(3)  -.0173(18)  -.002(2)
  C6_3  .0327(17)  .054(2)  .0344(17)  .0009(15)  .0003(14)  -.0031(15)
  C7_3  .053(2)  .058(2)  .057(3)  .0033(18)  -.023(2)  -.0212(19)
  C8_3  .054(2)  .053(2)  .063(3)  .0076(18)  -.023(2)  -.025(2)
  C9_3  .097(4)  .068(3)  .117(5)  .030(3)  -.055(4)  -.046(3)
  F1_3  .161(4)  .088(2)  .237(5)  .043(2)  -.131(4)  -.098(3)
  F2_3  .140(3)  .106(3)  .142(4)  .057(3)  -.025(3)  -.074(3)
  F3_3  .141(3)  .0477(17)  .184(4)  -.0061(19)  -.050(3)  -.030(2)
  O1_3  .0326(12)  .0421(13)  .0347(12)  -.0033(10)  -.0061(9)  -.0015(10)
  O2_3  .0428(14)  .0488(15)  .0560(16)  .0038(13)  -.0096(14)  -.0126(12)
  N1_4  .0327(14)  .0340(15)  .0447(16)  -.0084(11)  .0026(12)  .0025(12)
  C2_4  .0385(19)  .0375(19)  .066(3)  -.0059(15)  .0004(18)  -.0013(18)
  C3_4  .049(2)  .042(2)  .067(3)  -.0186(17)  .0014(19)  .0024(19)
  C4_4  .046(2)  .057(2)  .056(2)  -.0232(18)  .0082(18)  -.0110(19)
  C5_4  .045(2)  .056(2)  .063(3)  -.0113(17)  .016(2)  -.019(2)
  C6_4  .0352(17)  .0393(17)  .0351(17)  -.0096(13)  .0000(14)  .0007(14)
  C7_4  .0413(18)  .0376(17)  .0332(17)  -.0057(14)  .0024(14)  .0007(14)
  C8_4  .048(2)  .047(2)  .051(2)  -.0018(16)  .0101(19)  .0041(18)
  C9_4  .066(3)  .044(2)  .048(2)  .0023(19)  .0124(19)  -.0001(17)
  C10_4  .073(3)  .038(2)  .052(2)  -.0099(18)  .017(2)  -.0045(17)
  C11_4  .060(2)  .045(2)  .045(2)  -.0155(17)  .0162(18)  -.0037(16)
  N12_4  .0423(16)  .0376(14)  .0343(14)  -.0090(12)  .0045(12)  -.0049(11)
  C13_4  .092(4)  .042(2)  .089(4)  .005(2)  .031(3)  -.002(2)
  C14_4  .063(3)  .086(4)  .107(4)  -.037(3)  .042(3)  -.029(3)
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
  Eu O2_2 . 2.336(2) ?
  Eu O1_3 . 2.364(2) ?
  Eu O1_1 . 2.368(2) ?
  Eu O2_1 . 2.369(3) ?
  Eu O2_3 . 2.387(3) ?
  Eu O1_2 . 2.394(2) ?
  Eu N1_4 . 2.575(3) ?
  Eu N12_4 . 2.587(3) ?
  S1_1 C2_1 . 1.711(3) ?
  S1_1 C5_1 . 1.716(2) ?
  C2_1 C3_1 . 1.346(4) ?
  C2_1 H2A_1 .  .9500 ?
  C3_1 C4_1 . 1.407(4) ?
  C3_1 H3A_1 .  .9500 ?
  C4_1 C5_1 . 1.368(4) ?
  C4_1 H4A_1 .  .9500 ?
  C5_1 C6_1 . 1.469(4) ?
  C6_1 O1_1 . 1.261(4) ?
  C6_1 C7_1 . 1.407(5) ?
  C7_1 C8_1 . 1.375(5) ?
  C7_1 H7A_1 .  .9500 ?
  C8_1 O2_1 . 1.258(4) ?
  C8_1 C9_1 . 1.544(5) ?
  C9_1 F2_1 . 1.318(5) ?
  C9_1 F3_1 . 1.330(5) ?
  C9_1 F1_1 . 1.338(5) ?
  S1A_2 C2A_2 . 1.707(3) ?
  S1A_2 C5A_2 . 1.718(2) ?
  C2A_2 C3A_2 . 1.345(4) ?
  C2A_2 H2AA_2 .  .9500 ?
  C3A_2 C4A_2 . 1.408(4) ?
  C3A_2 H3AA_2 .  .9500 ?
  C4A_2 C5A_2 . 1.370(4) ?
  C4A_2 H4AA_2 .  .9500 ?
  C5A_2 C6_2 . 1.463(4) ?
  C4B_2 C3B_2 . 1.408(5) ?
  C4B_2 H4BB_2 .  .9500 ?
  C3B_2 C2B_2 . 1.345(4) ?
  C3B_2 H3BB_2 .  .9500 ?
  C2B_2 S1B_2 . 1.710(4) ?
  C2B_2 H2BB_2 .  .9500 ?
  C6_2 O1_2 . 1.263(4) ?
  C6_2 C7_2 . 1.418(5) ?
  C7_2 C8_2 . 1.370(5) ?
  C7_2 H7B_2 .  .9500 ?
  C8_2 O2_2 . 1.271(4) ?
  C8_2 C9_2 . 1.529(5) ?
  C9_2 F3_2 . 1.320(5) ?
  C9_2 F2_2 . 1.323(6) ?
  C9_2 F1_2 . 1.330(5) ?
  S1A_3 C2A_3 . 1.711(3) ?
  S1A_3 C5A_3 . 1.714(3) ?
  C2A_3 C3A_3 . 1.345(4) ?
  C2A_3 H2AC_3 .  .9500 ?
  C3A_3 C4A_3 . 1.407(5) ?
  C3A_3 H3AC_3 .  .9500 ?
  C4A_3 C5A_3 . 1.370(4) ?
  C4A_3 H4AC_3 .  .9500 ?
  C5A_3 C6_3 . 1.452(4) ?
  C4B_3 C3B_3 . 1.408(5) ?
  C4B_3 H4BD_3 .  .9500 ?
  C3B_3 C2B_3 . 1.345(4) ?
  C3B_3 H3BD_3 .  .9500 ?
  C2B_3 S1B_3 . 1.710(4) ?
  C2B_3 H2BD_3 .  .9500 ?
  C6_3 O1_3 . 1.264(4) ?
  C6_3 C7_3 . 1.416(5) ?
  C7_3 C8_3 . 1.359(6) ?
  C7_3 H7C_3 .  .9500 ?
  C8_3 O2_3 . 1.263(5) ?
  C8_3 C9_3 . 1.537(6) ?
  C9_3 F3_3 . 1.312(8) ?
  C9_3 F2_3 . 1.318(8) ?
  C9_3 F1_3 . 1.325(6) ?
  N1_4 C2_4 . 1.346(4) ?
  N1_4 C6_4 . 1.346(4) ?
  C2_4 C3_4 . 1.378(5) ?
  C2_4 H2_4 .  .9500 ?
  C3_4 C4_4 . 1.379(6) ?
  C3_4 H3_4 .  .9500 ?
  C4_4 C5_4 . 1.385(6) ?
  C4_4 C14_4 . 1.508(5) ?
  C5_4 C6_4 . 1.386(5) ?
  C5_4 H5_4 .  .9500 ?
  C6_4 C7_4 . 1.490(4) ?
  C7_4 N12_4 . 1.363(4) ?
  C7_4 C8_4 . 1.375(5) ?
  C8_4 C9_4 . 1.381(5) ?
  C8_4 H8_4 .  .9500 ?
  C9_4 C10_4 . 1.383(6) ?
  C9_4 C13_4 . 1.515(6) ?
  C10_4 C11_4 . 1.367(5) ?
  C10_4 H10_4 .  .9500 ?
  C11_4 N12_4 . 1.345(4) ?
  C11_4 H11_4 .  .9500 ?
  C13_4 H13A_4 .  .9800 ?
  C13_4 H13B_4 .  .9800 ?
  C13_4 H13C_4 .  .9800 ?
  C14_4 H14A_4 .  .9800 ?
  C14_4 H14B_4 .  .9800 ?
  C14_4 H14C_4 .  .9800 ?