#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/00/2300097.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_2300097
_journal_name_full  'Journal of Applied Crystallography'
_journal_year  2005
_journal_volume  38
_journal_page_first  528
_journal_page_last  536
_publ_section_title
;
Search for a transient Superstructure during the decay of the LIESST state
  in [Fe(pic)3]Cl2.EtOH - the superstructure under continuous radiation
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Kusz, Joachim'
  'Schollmeyer, Dieter'
  'Spiering, Hartmunt'
  'G\"utlich, Philipp'
_chemical_name_common
  'tris(2-Picolylamine)-iron(ii) chloride ethanol solvate'
_chemical_formula_moiety  'C18 H24 Fe N6, C2 H6 O, 2(Cl)'
_chemical_formula_sum  'C40 H60 Cl4 Fe2 N12 O2'
_chemical_formula_weight  994.50
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  21.6080(18)
_cell_length_b  21.6945(14)
_cell_length_c  11.395(4)
_cell_angle_alpha  90.000(5)
_cell_angle_beta  117.33(3)
_cell_angle_gamma  90.000(5)
_cell_volume  4745.4(17)
_cell_formula_units_Z  4
_cell_measurement_temperature  118(2)
_exptl_crystal_density_diffrn  1.392
_diffrn_ambient_temperature  118.0(10)
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
  Fe1 0.23626(5) 0.13797(4) 0.20150(9) 0.0173(2) Uani d . 1 . . Fe
  Fe1A 0.26474(5) -0.12980(4) -0.18916(10) 0.0191(2) Uani d . 1 . . Fe
  Cl2 0.31489(8) 0.07458(7) -0.06222(15) 0.0248(3) Uani d . 1 . . Cl
  Cl1 -0.11672(8) -0.23200(7) -0.41747(16) 0.0268(3) Uani d . 1 . . Cl
  Cl2A 0.17877(8) -0.06458(7) 0.06276(15) 0.0240(3) Uani d . 1 . . Cl
  Cl1A 0.61866(8) 0.21996(7) 0.42182(16) 0.0269(3) Uani d . 1 . . Cl
  N4 0.1384(3) 0.1049(2) 0.1319(6) 0.0253(12) Uani d . 1 . . N
  N1 0.2772(3) 0.0558(2) 0.1841(5) 0.0207(10) Uani d . 1 . . N
  H1A 0.2427 0.0263 0.1535 0.025 Uiso calc R 1 . . H
  H1B 0.2941 0.0596 0.1237 0.025 Uiso calc R 1 . . H
  N5 0.2022(3) 0.2214(2) 0.2341(5) 0.0219(11) Uani d . 1 . . N
  H5A 0.1777 0.2418 0.1552 0.026 Uiso calc R 1 . . H
  H5B 0.1729 0.2154 0.2716 0.026 Uiso calc R 1 . . H
  N2A 0.2224(3) -0.0968(2) -0.3889(5) 0.0222(11) Uani d . 1 . . N
  N2 0.2727(3) 0.1055(2) 0.3898(5) 0.0188(10) Uani d . 1 . . N
  N6A 0.1790(3) -0.1901(2) -0.2254(5) 0.0231(11) Uani d . 1 . . N
  C12A 0.4073(4) -0.0960(3) -0.1837(8) 0.0369(18) Uani d . 1 . . C
  H12A 0.3837 -0.1031 -0.2763 0.044 Uiso calc R 1 . . H
  N1A 0.2149(3) -0.0456(2) -0.1845(5) 0.0245(11) Uani d . 1 . . N
  H1AA 0.1977 -0.0493 -0.1245 0.029 Uiso calc R 1 . . H
  H1AB 0.2474 -0.0145 -0.1561 0.029 Uiso calc R 1 . . H
  C6 0.2548(3) 0.1252(3) 0.4824(6) 0.0252(13) Uani d . 1 . . C
  H6 0.2247 0.1598 0.4633 0.030 Uiso calc R 1 . . H
  C15A 0.1232(3) -0.2855(3) -0.3228(7) 0.0272(14) Uani d . 1 . . C
  H15A 0.1239 -0.3228 -0.3658 0.033 Uiso calc R 1 . . H
  C5A 0.2117(3) -0.0916(3) -0.6091(6) 0.0270(14) Uani d . 1 . . C
  H5A2 0.2247 -0.1070 -0.6728 0.032 Uiso calc R 1 . . H
  C17 0.4298(3) 0.2149(3) 0.2441(7) 0.0274(14) Uani d . 1 . . C
  H17 0.4655 0.2037 0.2213 0.033 Uiso calc R 1 . . H
  N3A 0.3036(3) -0.1335(3) 0.0218(6) 0.0343(14) Uani d . 1 . . N
  H3AA 0.2681 -0.1257 0.0429 0.041 Uiso calc R 1 . . H
  H3AB 0.3212 -0.1720 0.0526 0.041 Uiso calc R 1 . . H
  N5A 0.2979(3) -0.2165(2) -0.2308(5) 0.0220(11) Uani d . 1 . . N
  H5AA 0.3251 -0.2098 -0.2724 0.026 Uiso calc R 1 . . H
  H5AB 0.3246 -0.2369 -0.1529 0.026 Uiso calc R 1 . . H
  C4A 0.1647(4) -0.0442(3) -0.6400(7) 0.0320(15) Uani d . 1 . . C
  H4A 0.1450 -0.0261 -0.7254 0.038 Uiso calc R 1 . . H
  C18A 0.1258(3) -0.1797(3) -0.1958(7) 0.0270(14) Uani d . 1 . . C
  H18A 0.1270 -0.1430 -0.1494 0.032 Uiso calc R 1 . . H
  C16A 0.0688(4) -0.2727(3) -0.2948(7) 0.0302(15) Uani d . 1 . . C
  H16A 0.0308 -0.3006 -0.3206 0.036 Uiso calc R 1 . . H
  N6 0.3226(3) 0.1891(2) 0.2449(5) 0.0219(11) Uani d . 1 . . N
  N4A 0.3705(3) -0.0969(2) -0.1164(6) 0.0295(13) Uani d . 1 . . N
  C1 0.3334(3) 0.0364(3) 0.3116(6) 0.0248(13) Uani d . 1 . . C
  H1A2 0.3779 0.0554 0.3257 0.030 Uiso calc R 1 . . H
  H1B2 0.3387 -0.0090 0.3134 0.030 Uiso calc R 1 . . H
  C2 0.3153(3) 0.0565(3) 0.4192(6) 0.0220(13) Uani d . 1 . . C
  C13A 0.2375(3) -0.2553(3) -0.3160(7) 0.0257(14) Uani d . 1 . . C
  H13A 0.2506 -0.2994 -0.2999 0.031 Uiso calc R 1 . . H
  H13B 0.2235 -0.2463 -0.4100 0.031 Uiso calc R 1 . . H
  C14A 0.1770(3) -0.2429(3) -0.2873(6) 0.0214(13) Uani d . 1 . . C
  C8 0.1042(3) 0.0970(3) 0.0007(7) 0.0259(14) Uani d . 1 . . C
  C13 0.2633(3) 0.2592(3) 0.3242(6) 0.0243(13) Uani d . 1 . . C
  H13Z 0.2748 0.2503 0.4172 0.029 Uiso calc R 1 . . H
  H13X 0.2517 0.3036 0.3077 0.029 Uiso calc R 1 . . H
  C3A 0.1462(4) -0.0228(3) -0.5457(7) 0.0283(14) Uani d . 1 . . C
  H3A 0.1137 0.0099 -0.5652 0.034 Uiso calc R 1 . . H
  C15 0.3792(3) 0.2856(3) 0.3356(7) 0.0262(14) Uani d . 1 . . C
  H15 0.3795 0.3235 0.3776 0.031 Uiso calc R 1 . . H
  C10 -0.0027(4) 0.0756(3) 0.0065(9) 0.0383(18) Uani d . 1 . . C
  H10 -0.0507 0.0652 -0.0364 0.046 Uiso calc R 1 . . H
  C30A 0.0031(5) -0.1644(5) -0.5707(9) 0.065(3) Uani d . 1 . . C
  H30A -0.0033 -0.2024 -0.5311 0.098 Uiso calc R 1 . . H
  H30B 0.0529 -0.1574 -0.5408 0.098 Uiso calc R 1 . . H
  H30C -0.0209 -0.1681 -0.6672 0.098 Uiso calc R 1 . . H
  C2A 0.1762(3) -0.0505(3) -0.4224(6) 0.0223(12) Uani d . 1 . . C
  C9A 0.4745(4) -0.0756(3) 0.0802(9) 0.0378(17) Uani d . 1 . . C
  H9A 0.4973 -0.0687 0.1729 0.045 Uiso calc R 1 . . H
  C16 0.4336(3) 0.2706(3) 0.3078(7) 0.0284(15) Uani d . 1 . . C
  H16 0.4722 0.2975 0.3316 0.034 Uiso calc R 1 . . H
  C4 0.3230(4) 0.0466(3) 0.6333(6) 0.0285(14) Uani d . 1 . . C
  H4 0.3406 0.0265 0.7165 0.034 Uiso calc R 1 . . H
  C17A 0.0703(3) -0.2189(3) -0.2285(7) 0.0289(15) Uani d . 1 . . C
  H17A 0.0341 -0.2092 -0.2063 0.035 Uiso calc R 1 . . H
  C14 0.3245(3) 0.2447(3) 0.3014(6) 0.0218(13) Uani d . 1 . . C
  C1A 0.1580(4) -0.0291(3) -0.3136(6) 0.0269(14) Uani d . 1 . . C
  H1AZ 0.1509 0.0161 -0.3190 0.032 Uiso calc R 1 . . H
  H1AX 0.1143 -0.0491 -0.3255 0.032 Uiso calc R 1 . . H
  C7A 0.3581(4) -0.0874(4) 0.0824(7) 0.0338(16) Uani d . 1 . . C
  H7AA 0.3866 -0.0970 0.1773 0.041 Uiso calc R 1 . . H
  H7AB 0.3369 -0.0462 0.0754 0.041 Uiso calc R 1 . . H
  C10A 0.5121(4) -0.0749(3) 0.0093(9) 0.0394(19) Uani d . 1 . . C
  H10A 0.5609 -0.0673 0.0530 0.047 Uiso calc R 1 . . H
  O32A -0.0954(4) -0.1151(3) -0.5604(9) 0.086(3) Uani d . 1 . . O
  H32A -0.1023 -0.1463 -0.5241 0.128 Uiso calc R 1 . . H
  C31 0.5261(4) 0.1025(4) 0.5289(9) 0.0438(19) Uani d . 1 . . C
  H31A 0.5156 0.0639 0.5625 0.053 Uiso calc R 1 . . H
  H31B 0.5009 0.1010 0.4312 0.053 Uiso calc R 1 . . H
  C18 0.3743(3) 0.1764(3) 0.2145(7) 0.0268(14) Uani d . 1 . . C
  H18 0.3723 0.1389 0.1701 0.032 Uiso calc R 1 . . H
  C11A 0.4785(4) -0.0852(3) -0.1243(10) 0.045(2) Uani d . 1 . . C
  H11A 0.5034 -0.0849 -0.1748 0.054 Uiso calc R 1 . . H
  C7 0.1478(4) 0.1066(3) -0.0678(7) 0.0307(15) Uani d . 1 . . C
  H7A 0.1690 0.0670 -0.0736 0.037 Uiso calc R 1 . . H
  H7B 0.1183 0.1217 -0.1587 0.037 Uiso calc R 1 . . H
  C6A 0.2397(3) -0.1164(3) -0.4842(6) 0.0252(13) Uani d . 1 . . C
  H6A 0.2727 -0.1488 -0.4630 0.030 Uiso calc R 1 . . H
  C8A 0.4037(4) -0.0864(3) 0.0153(7) 0.0278(14) Uani d . 1 . . C
  N3 0.2030(3) 0.1520(3) 0.0060(6) 0.0302(13) Uani d . 1 . . N
  H3A1 0.1858 0.1914 -0.0167 0.036 Uiso calc R 1 . . H
  H3B 0.2394 0.1472 -0.0139 0.036 Uiso calc R 1 . . H
  C9 0.0339(4) 0.0822(3) -0.0641(8) 0.0331(16) Uani d . 1 . . C
  H9 0.0112 0.0767 -0.1572 0.040 Uiso calc R 1 . . H
  C11 0.0326(4) 0.0846(3) 0.1444(8) 0.0371(17) Uani d . 1 . . C
  H11 0.0089 0.0813 0.1965 0.044 Uiso calc R 1 . . H
  C3 0.3409(3) 0.0267(3) 0.5381(6) 0.0263(14) Uani d . 1 . . C
  H3 0.3711 -0.0077 0.5550 0.032 Uiso calc R 1 . . H
  O32 0.5982(3) 0.1045(3) 0.5686(6) 0.0465(14) Uani d . 1 . . O
  H32 0.6076 0.1366 0.5388 0.070 Uiso calc R 1 . . H
  C5 0.2788(3) 0.0966(3) 0.6046(6) 0.0266(14) Uani d . 1 . . C
  H5 0.2649 0.1112 0.6676 0.032 Uiso calc R 1 . . H
  C30 0.4990(5) 0.1559(4) 0.5755(9) 0.051(2) Uani d . 1 . . C
  H30Z 0.5278 0.1614 0.6708 0.077 Uiso calc R 1 . . H
  H30X 0.4507 0.1477 0.5569 0.077 Uiso calc R 1 . . H
  H30V 0.5007 0.1934 0.5291 0.077 Uiso calc R 1 . . H
  C12 0.1022(4) 0.0984(3) 0.2010(8) 0.0316(16) Uani d . 1 . . C
  H12 0.1263 0.1036 0.2941 0.038 Uiso calc R 1 . . H
  C31A -0.0261(5) -0.1120(4) -0.5302(11) 0.056(2) Uani d . 1 . . C
  H31Z 0.0012 -0.1072 -0.4334 0.067 Uiso calc R 1 . . H
  H31X -0.0191 -0.0742 -0.5713 0.067 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
  Fe1 0.0092(5) 0.0184(4) 0.0256(5) -0.0003(3) 0.0093(4) 0.0004(3)
  Fe1A 0.0121(5) 0.0180(5) 0.0291(5) 0.0004(4) 0.0112(4) 0.0016(4)
  Cl2 0.0225(8) 0.0277(7) 0.0289(8) -0.0052(6) 0.0158(6) -0.0017(6)
  Cl1 0.0150(7) 0.0324(8) 0.0350(8) -0.0024(6) 0.0132(6) -0.0052(6)
  Cl2A 0.0187(7) 0.0287(7) 0.0287(8) -0.0067(6) 0.0144(6) -0.0033(6)
  Cl1A 0.0179(7) 0.0293(8) 0.0362(8) -0.0039(6) 0.0145(7) -0.0059(6)
  N4 0.022(3) 0.021(3) 0.038(3) 0.002(2) 0.018(3) 0.006(2)
  N1 0.015(2) 0.024(3) 0.024(3) -0.004(2) 0.009(2) 0.001(2)
  N5 0.015(3) 0.020(2) 0.034(3) 0.0025(19) 0.014(2) 0.002(2)
  N2A 0.019(3) 0.027(3) 0.024(3) -0.003(2) 0.013(2) 0.000(2)
  N2 0.014(2) 0.025(3) 0.017(2) -0.0023(19) 0.007(2) -0.0020(18)
  N6A 0.013(3) 0.025(3) 0.030(3) 0.000(2) 0.009(2) -0.004(2)
  C12A 0.048(5) 0.028(4) 0.059(5) -0.008(3) 0.045(4) -0.006(3)
  N1A 0.022(3) 0.025(3) 0.027(3) -0.005(2) 0.012(2) -0.002(2)
  C6 0.020(3) 0.028(3) 0.031(3) 0.002(2) 0.015(3) 0.003(3)
  C15A 0.017(3) 0.027(3) 0.036(4) 0.001(3) 0.011(3) -0.002(3)
  C5A 0.022(3) 0.035(4) 0.021(3) -0.002(3) 0.008(3) -0.001(3)
  C17 0.016(3) 0.034(4) 0.033(4) 0.006(3) 0.012(3) -0.004(3)
  N3A 0.022(3) 0.037(3) 0.053(4) 0.011(2) 0.025(3) 0.018(3)
  N5A 0.018(3) 0.026(3) 0.025(3) 0.001(2) 0.013(2) 0.002(2)
  C4A 0.035(4) 0.036(4) 0.024(3) 0.000(3) 0.014(3) 0.006(3)
  C18A 0.012(3) 0.037(4) 0.033(4) 0.002(3) 0.011(3) -0.005(3)
  C16A 0.019(3) 0.031(4) 0.039(4) -0.004(3) 0.012(3) 0.002(3)
  N6 0.009(2) 0.028(3) 0.026(3) 0.000(2) 0.005(2) -0.003(2)
  N4A 0.031(3) 0.017(3) 0.052(4) 0.003(2) 0.030(3) 0.002(2)
  C1 0.019(3) 0.024(3) 0.031(3) 0.003(2) 0.011(3) 0.001(2)
  C2 0.017(3) 0.025(3) 0.026(3) -0.005(2) 0.012(3) -0.003(2)
  C13A 0.026(4) 0.024(3) 0.032(4) -0.006(3) 0.017(3) -0.003(3)
  C14A 0.019(3) 0.022(3) 0.024(3) 0.000(2) 0.010(3) -0.004(2)
  C8 0.015(3) 0.019(3) 0.041(4) 0.006(2) 0.010(3) 0.009(2)
  C13 0.019(3) 0.024(3) 0.030(3) 0.004(2) 0.012(3) 0.000(2)
  C3A 0.024(3) 0.031(3) 0.027(3) 0.006(3) 0.009(3) 0.004(3)
  C15 0.021(3) 0.024(3) 0.032(4) -0.003(3) 0.011(3) -0.001(2)
  C10 0.021(3) 0.026(4) 0.066(5) -0.004(3) 0.018(4) -0.001(3)
  C30A 0.058(6) 0.096(8) 0.045(5) 0.043(6) 0.026(5) 0.018(5)
  C2A 0.016(3) 0.026(3) 0.026(3) 0.000(2) 0.010(3) -0.002(2)
  C9A 0.026(4) 0.031(4) 0.056(5) 0.007(3) 0.018(4) 0.006(3)
  C16 0.017(3) 0.027(3) 0.038(4) -0.008(3) 0.010(3) -0.003(3)
  C4 0.030(4) 0.034(4) 0.018(3) -0.004(3) 0.009(3) 0.003(2)
  C17A 0.018(3) 0.034(4) 0.039(4) 0.000(3) 0.016(3) -0.004(3)
  C14 0.020(3) 0.020(3) 0.026(3) 0.002(2) 0.010(3) -0.002(2)
  C1A 0.026(4) 0.031(3) 0.027(3) 0.011(3) 0.015(3) 0.005(3)
  C7A 0.020(3) 0.053(5) 0.026(3) 0.011(3) 0.008(3) 0.009(3)
  C10A 0.029(4) 0.025(4) 0.073(6) 0.001(3) 0.031(4) 0.004(3)
  O32A 0.073(6) 0.055(5) 0.151(8) 0.015(4) 0.070(6) 0.026(5)
  C31 0.033(4) 0.049(5) 0.046(5) 0.003(4) 0.015(4) 0.002(4)
  C18 0.016(3) 0.032(3) 0.028(3) 0.001(3) 0.006(3) -0.004(3)
  C11A 0.051(5) 0.024(4) 0.086(7) -0.007(3) 0.054(5) -0.008(4)
  C7 0.024(4) 0.041(4) 0.024(3) 0.004(3) 0.008(3) 0.003(3)
  C6A 0.018(3) 0.030(3) 0.028(3) -0.001(3) 0.012(3) 0.000(3)
  C8A 0.031(4) 0.021(3) 0.035(4) 0.011(3) 0.018(3) 0.011(2)
  N3 0.025(3) 0.034(3) 0.040(3) 0.004(2) 0.022(3) 0.012(2)
  C9 0.020(3) 0.032(4) 0.045(4) -0.001(3) 0.013(3) 0.004(3)
  C11 0.031(4) 0.025(3) 0.063(5) -0.001(3) 0.028(4) 0.000(3)
  C3 0.020(3) 0.029(3) 0.027(3) 0.001(3) 0.008(3) 0.002(3)
  O32 0.035(3) 0.044(3) 0.066(4) 0.013(3) 0.027(3) 0.016(3)
  C5 0.028(4) 0.030(3) 0.022(3) -0.003(3) 0.012(3) -0.001(2)
  C30 0.040(5) 0.073(6) 0.045(5) 0.024(4) 0.022(4) 0.014(4)
  C12 0.031(4) 0.020(3) 0.052(5) -0.008(3) 0.027(4) -0.003(3)
  C31A 0.040(5) 0.052(5) 0.079(7) 0.000(4) 0.029(5) 0.013(5)
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
  Fe1 N4 . 2.018(5) ?
  Fe1 N3 . 2.025(6) ?
  Fe1 N6 . 2.027(5) ?
  Fe1 N1 . 2.040(5) ?
  Fe1 N2 . 2.042(5) ?
  Fe1 N5 . 2.052(5) ?
  Fe1A N1A . 2.132(5) ?
  Fe1A N5A . 2.142(5) ?
  Fe1A N6A . 2.147(5) ?
  Fe1A N2A . 2.149(5) ?
  Fe1A N3A . 2.153(6) ?
  Fe1A N4A . 2.162(6) ?
  N4 C8 . 1.341(9) ?
  N4 C12 . 1.348(8) ?
  N1 C1 . 1.464(8) ?
  N5 C13 . 1.491(8) ?
  N2A C2A . 1.342(8) ?
  N2A C6A . 1.369(8) ?
  N2 C2 . 1.344(8) ?
  N2 C6 . 1.350(8) ?
  N6A C14A . 1.336(7) ?
  N6A C18A . 1.356(8) ?
  C12A N4A . 1.336(8) ?
  C12A C11A . 1.388(11) ?
  N1A C1A . 1.465(8) ?
  C6 C5 . 1.390(9) ?
  C15A C16A . 1.382(9) ?
  C15A C14A . 1.392(9) ?
  C5A C4A . 1.375(10) ?
  C5A C6A . 1.374(9) ?
  C17 C18 . 1.372(9) ?
  C17 C16 . 1.392(9) ?
  N3A C7A . 1.455(9) ?
  N5A C13A . 1.481(8) ?
  C4A C3A . 1.387(9) ?
  C18A C17A . 1.375(9) ?
  C16A C17A . 1.383(9) ?
  N6 C18 . 1.340(8) ?
  N6 C14 . 1.358(7) ?
  N4A C8A . 1.352(9) ?
  C1 C2 . 1.512(8) ?
  C2 C3 . 1.368(9) ?
  C13A C14A . 1.510(8) ?
  C8 C9 . 1.387(9) ?
  C8 C7 . 1.488(9) ?
  C13 C14 . 1.496(8) ?
  C3A C2A . 1.385(9) ?
  C15 C14 . 1.382(9) ?
  C15 C16 . 1.389(9) ?
  C10 C9 . 1.370(11) ?
  C10 C11 . 1.410(12) ?
  C30A C31A . 1.473(13) ?
  C2A C1A . 1.535(8) ?
  C9A C8A . 1.380(10) ?
  C9A C10A . 1.384(11) ?
  C4 C3 . 1.379(9) ?
  C4 C5 . 1.381(9) ?
  C7A C8A . 1.498(9) ?
  C10A C11A . 1.371(12) ?
  O32A C31A . 1.375(10) ?
  C31 O32 . 1.409(9) ?
  C31 C30 . 1.501(11) ?
  C7 N3 . 1.476(9) ?
  C11 C12 . 1.369(9) ?
_cod_database_code 2300097