#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/06/4000629.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_4000629
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm051137x
_journal_year                    2005
_chemical_formula_sum            'C26 H40 F30 N7 O20 Pr S10'
_chemical_formula_weight         1802.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.440(9)
_cell_angle_beta                 102.632(8)
_cell_angle_gamma                105.792(8)
_cell_formula_units_Z            2
_cell_length_a                   12.3204(12)
_cell_length_b                   12.4261(14)
_cell_length_c                   22.640(2)
_cell_measurement_temperature    173(2)
_cell_volume                     3219.8(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.859
_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               4000629
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.78375(4) 0.90248(5) 0.73434(3) 0.02855(17) Uani 1 1 d . . .
N3 N 0.5758(7) 0.6405(7) 0.8316(4) 0.039(2) Uani 1 1 d . . .
S31 S 0.6176(2) 0.6148(2) 0.77363(12) 0.0383(6) Uani 1 1 d . . .
S32 S 0.4716(2) 0.5546(2) 0.85066(12) 0.0372(6) Uani 1 1 d . . .
O31 O 0.6873(6) 0.7220(6) 0.7614(4) 0.0445(18) Uani 1 1 d . . .
O32 O 0.5352(7) 0.5409(7) 0.7231(4) 0.062(2) Uani 1 1 d . . .
O33 O 0.4341(6) 0.4416(6) 0.8198(3) 0.0429(17) Uani 1 1 d . . .
O34 O 0.4934(7) 0.5724(7) 0.9164(3) 0.0505(19) Uani 1 1 d . . .
C31 C 0.7277(12) 0.5416(11) 0.7985(7) 0.062(4) Uani 1 1 d . . .
C32 C 0.3485(9) 0.6090(10) 0.8238(6) 0.050(3) Uani 1 1 d . . .
F31 F 0.7795(9) 0.5299(8) 0.7540(5) 0.095(3) Uani 1 1 d . . .
F32 F 0.6786(8) 0.4429(6) 0.8118(5) 0.095(3) Uani 1 1 d . . .
F33 F 0.8070(7) 0.6021(8) 0.8463(4) 0.080(3) Uani 1 1 d . . .
F34 F 0.3252(6) 0.6098(6) 0.7647(3) 0.064(2) Uani 1 1 d . . .
F35 F 0.3712(7) 0.7147(7) 0.8515(4) 0.069(2) Uani 1 1 d . . .
F36 F 0.2559(6) 0.5454(8) 0.8389(5) 0.085(3) Uani 1 1 d . . .
N4 N 0.1376(7) 0.9202(8) 0.7917(4) 0.041(2) Uani 1 1 d . . .
S41 S 0.0577(2) 0.8908(2) 0.83705(12) 0.0387(6) Uani 1 1 d . . .
S42 S 0.0939(2) 0.9247(2) 0.72155(13) 0.0379(6) Uani 1 1 d . . .
O41 O 0.9332(5) 0.8452(6) 0.8068(3) 0.0379(16) Uani 1 1 d . . .
O42 O 0.0915(6) 0.9742(7) 0.8882(4) 0.052(2) Uani 1 1 d . . .
O43 O 0.9762(5) 0.9324(6) 0.7041(3) 0.0359(15) Uani 1 1 d . . .
O44 O 0.1812(6) 0.0025(6) 0.7019(4) 0.052(2) Uani 1 1 d . . .
C41 C 0.0949(10) 0.7692(10) 0.8668(6) 0.050(3) Uani 1 1 d . . .
C42 C 0.0830(10) 0.7855(10) 0.6835(6) 0.048(3) Uani 1 1 d . . .
F41 F 0.0334(6) 0.7341(6) 0.9062(3) 0.0581(18) Uani 1 1 d . . .
F42 F 0.2080(5) 0.8017(7) 0.8959(3) 0.065(2) Uani 1 1 d . . .
F43 F 0.0734(7) 0.6842(6) 0.8222(3) 0.064(2) Uani 1 1 d . . .
F44 F 0.0004(5) 0.7057(5) 0.6975(3) 0.0507(16) Uani 1 1 d . . .
F45 F 0.1829(6) 0.7618(6) 0.7009(4) 0.0631(19) Uani 1 1 d . . .
F46 F 0.0563(8) 0.7839(7) 0.6239(3) 0.073(2) Uani 1 1 d . . .
N5 N 0.9488(9) 0.1880(7) 0.6732(4) 0.047(2) Uani 1 1 d . . .
S51 S 0.9834(2) 0.1956(2) 0.74477(12) 0.0362(5) Uani 1 1 d . . .
S52 S 0.8282(4) 0.1160(3) 0.62949(16) 0.0946(17) Uani 1 1 d . . .
O51 O 0.9148(5) 0.1017(5) 0.7685(3) 0.0323(14) Uani 1 1 d . . .
O52 O 0.1056(6) 0.2258(7) 0.7669(4) 0.054(2) Uani 1 1 d . . .
O53 O 0.7790(6) 0.0091(6) 0.6477(3) 0.0440(18) Uani 1 1 d . . .
O54 O 0.7406(8) 0.1911(8) 0.6163(5) 0.094(4) Uani 1 1 d . . .
C51 C 0.9420(12) 0.3179(11) 0.7717(6) 0.059(3) Uani 1 1 d . . .
C52 C 0.8670(18) 0.0865(15) 0.5634(7) 0.085(5) Uani 1 1 d . . .
F51 F 0.9873(8) 0.4067(6) 0.7480(4) 0.080(2) Uani 1 1 d . . .
F52 F 0.8269(7) 0.2938(7) 0.7577(5) 0.079(2) Uani 1 1 d . . .
F53 F 0.9801(9) 0.3404(7) 0.8322(4) 0.089(3) Uani 1 1 d . . .
F54 F 0.9338(9) 0.0324(11) 0.5728(5) 0.101(3) Uani 1 1 d . . .
F552 F 0.7641(11) 0.0287(12) 0.5197(5) 0.139(5) Uani 1 1 d . . .
F562 F 0.9031(12) 0.1854(12) 0.5412(5) 0.159(7) Uani 1 1 d . . .
N6 N 0.6399(8) 0.0541(9) 0.8600(4) 0.050(2) Uani 1 1 d . . .
S61 S 0.5940(2) 0.0590(2) 0.79048(14) 0.0428(6) Uani 1 1 d . . .
S62 S 0.7253(2) 0.9877(3) 0.88717(13) 0.0464(7) Uani 1 1 d . . .
C62 C 0.4598(9) 0.9382(10) 0.7668(5) 0.044(3) Uani 1 1 d . . .
C61 C 0.8500(10) 0.1014(12) 0.9327(5) 0.054(3) Uani 1 1 d . . .
O61 O 0.7720(7) 0.9376(7) 0.8426(3) 0.0462(18) Uani 1 1 d . . .
O62 O 0.6828(9) 0.9221(9) 0.9304(4) 0.075(3) Uani 1 1 d . . .
O63 O 0.6642(5) 1.0311(6) 0.7512(3) 0.0369(15) Uani 1 1 d . . .
O64 O 0.5571(7) 1.1573(6) 0.7839(5) 0.061(2) Uani 1 1 d . . .
F61 F 0.8189(7) 1.1577(8) 0.9744(3) 0.078(2) Uani 1 1 d . . .
F62 F 0.8952(7) 1.1708(8) 0.8980(4) 0.086(3) Uani 1 1 d . . .
F63 F 0.9313(7) 1.0584(9) 0.9614(4) 0.092(3) Uani 1 1 d . . .
F64 F 0.3887(5) 0.9457(6) 0.8014(3) 0.0583(18) Uani 1 1 d . . .
F65 F 0.4889(5) 0.8431(5) 0.7723(3) 0.0518(16) Uani 1 1 d . . .
F66 F 0.4091(5) 0.9386(6) 0.7088(3) 0.0544(17) Uani 1 1 d . . .
O70 O 0.5842(6) 0.8301(7) 0.6633(3) 0.0483(19) Uani 1 1 d . . .
F70 F 0.3667(9) 0.7374(14) 0.5127(4) 0.140(5) Uani 1 1 d . . .
N72 N 0.5877(18) 0.713(3) 0.5686(10) 0.249(19) Uani 1 1 d . . .
S72 S 0.5051(4) 0.7411(4) 0.6148(2) 0.0909(14) Uani 1 1 d . . .
C72 C 0.4361(16) 0.810(3) 0.5631(8) 0.157(13) Uani 1 1 d . . .
F76 F 0.3714(11) 0.8597(18) 0.5884(5) 0.176(8) Uani 1 1 d . . .
F74 F 0.5221(9) 0.9073(10) 0.5513(5) 0.111(4) Uani 1 1 d . . .
S73 S 0.7118(3) 0.7156(3) 0.58541(14) 0.0632(9) Uani 1 1 d . . .
O73 O 0.7722(6) 0.7602(6) 0.6487(3) 0.0383(16) Uani 1 1 d . . .
O72 O 0.7744(19) 0.7546(10) 0.5414(5) 0.149(8) Uani 1 1 d . . .
C76 C 0.6995(13) 0.5693(11) 0.5780(6) 0.066(4) Uani 1 1 d . . .
F71 F 0.6395(8) 0.5157(8) 0.5241(4) 0.095(3) Uani 1 1 d . . .
F77 F 0.8014(11) 0.5550(9) 0.5880(6) 0.124(5) Uani 1 1 d . . .
F75 F 0.6511(17) 0.5230(9) 0.6190(6) 0.190(9) Uani 1 1 d . . .
O74 O 0.4137(9) 0.6472(10) 0.6149(7) 0.140(7) Uani 1 1 d . . .
N1 N 0.3925(7) 0.2129(7) 0.9225(4) 0.040(2) Uani 1 1 d . . .
C1 C 0.5781(10) 0.8936(9) 0.0602(6) 0.048(3) Uani 1 1 d . . .
H1A H 0.6428 0.9446 0.0472 0.058 Uiso 1 1 calc R . .
H1B H 0.5626 0.9347 0.0951 0.058 Uiso 1 1 calc R . .
C2 C 0.4693(10) 0.8514(9) 0.0074(5) 0.047(3) Uani 1 1 d . . .
H2A H 0.4185 0.9007 0.0080 0.056 Uiso 1 1 calc R . .
H2B H 0.4903 0.8495 -0.0324 0.056 Uiso 1 1 calc R . .
C3 C 0.4088(10) 0.7333(10) 0.0177(6) 0.052(3) Uani 1 1 d . . .
H3A H 0.3371 0.7322 0.0310 0.063 Uiso 1 1 calc R . .
H3B H 0.3873 0.6795 -0.0205 0.063 Uiso 1 1 calc R . .
C4 C 0.5069(11) 0.2983(11) 0.9335(7) 0.064(4) Uani 1 1 d . . .
H4A H 0.5011 0.3739 0.9468 0.077 Uiso 1 1 calc R . .
H4B H 0.5340 0.3010 0.8954 0.077 Uiso 1 1 calc R . .
C5 C 0.6825(12) 0.7614(12) 1.0358(6) 0.062(3) Uani 1 1 d . . .
H5A H 0.6347 0.7464 0.9931 0.074 Uiso 1 1 calc R . .
H5B H 0.7478 0.8307 1.0394 0.074 Uiso 1 1 calc R . .
C6 C 0.7328(12) 0.6662(13) 1.0458(7) 0.066(4) Uani 1 1 d . . .
H6A H 0.6695 0.5950 1.0418 0.080 Uiso 1 1 calc R . .
H6B H 0.7844 0.6803 1.0876 0.080 Uiso 1 1 calc R . .
C7 C 0.8019(11) 0.6555(15) 0.9987(7) 0.073(4) Uani 1 1 d . . .
H7A H 0.7512 0.6460 0.9571 0.088 Uiso 1 1 calc R . .
H7B H 0.8676 0.7253 1.0043 0.088 Uiso 1 1 calc R . .
C8 C 0.8479(19) 0.5563(15) 1.0055(10) 0.103(6) Uani 1 1 d . . .
H8A H 0.9091 0.5721 1.0436 0.155 Uiso 1 1 calc R . .
H8B H 0.8801 0.5424 0.9707 0.155 Uiso 1 1 calc R . .
H8C H 0.7845 0.4893 1.0066 0.155 Uiso 1 1 calc R . .
C9 C 0.3243(10) 0.1932(9) 0.8567(5) 0.044(3) Uani 1 1 d . . .
H9A H 0.3077 0.2629 0.8459 0.066 Uiso 1 1 calc R . .
H9B H 0.2509 0.1330 0.8511 0.066 Uiso 1 1 calc R . .
H9C H 0.3700 0.1708 0.8302 0.066 Uiso 1 1 calc R . .
N2 N 0.3232(8) 0.2637(7) 0.6319(4) 0.042(2) Uani 1 1 d D A .
C14 C 0.440(2) 0.1462(17) 0.6047(12) 0.067(6) Uani 0.605(11) 1 d PD A 1
H14A H 0.4716 0.1112 0.6397 0.081 Uiso 0.605(11) 1 calc PR A 1
H14B H 0.4449 0.1067 0.5662 0.081 Uiso 0.605(11) 1 calc PR A 1
C15 C 0.490(3) 0.208(3) 0.6643(18) 0.067(6) Uani 0.395(11) 1 d PD A 2
H15A H 0.5659 0.2310 0.6951 0.081 Uiso 0.395(11) 1 calc PR A 2
H15B H 0.4658 0.1252 0.6519 0.081 Uiso 0.395(11) 1 calc PR A 2
C10 C 0.497(2) 0.2663(15) 0.6125(10) 0.117(8) Uani 1 1 d . . .
H10A H 0.5547 0.2895 0.6527 0.140 Uiso 0.605(11) 1 calc PR A 1
H10B H 0.5404 0.2826 0.5804 0.140 Uiso 0.605(11) 1 calc PR A 1
H10C H 0.5775 0.3166 0.6177 0.140 Uiso 0.395(11) 1 calc PR A 2
H10D H 0.4767 0.2116 0.5747 0.140 Uiso 0.395(11) 1 calc PR A 2
C11 C 0.4196(14) 0.3290(17) 0.6089(9) 0.091(5) Uani 1 1 d . A .
H11A H 0.3911 0.3400 0.5661 0.110 Uiso 1 1 calc R . .
H11B H 0.4573 0.4041 0.6343 0.110 Uiso 1 1 calc R . .
C12 C 0.3474(16) 0.2580(16) 0.6991(8) 0.035(3) Uani 0.605(11) 1 d P . .
H12A H 0.3966 0.3319 0.7217 0.052 Uiso 0.605(11) 1 calc PR . .
H12B H 0.3877 0.2010 0.7083 0.052 Uiso 0.605(11) 1 calc PR . .
H12C H 0.2738 0.2373 0.7114 0.052 Uiso 0.605(11) 1 calc PR . .
C13 C 0.232(2) 0.161(2) 0.5914(11) 0.035(3) Uani 0.395(11) 1 d P . .
H13A H 0.1648 0.1384 0.6090 0.052 Uiso 0.395(11) 1 calc PR . .
H13B H 0.2657 0.0983 0.5887 0.052 Uiso 0.395(11) 1 calc PR . .
H13C H 0.2071 0.1798 0.5504 0.052 Uiso 0.395(11) 1 calc PR . .
C16 C 0.398(4) 0.245(4) 0.689(2) 0.103(11) Uani 0.395(11) 1 d PD . .
H16A H 0.3533 0.1842 0.7086 0.124 Uiso 0.395(11) 1 calc PR A 2
H16B H 0.4325 0.3146 0.7194 0.124 Uiso 0.395(11) 1 calc PR A 2
C17 C 0.318(2) 0.1464(16) 0.6027(11) 0.103(11) Uani 0.605(11) 1 d PD . .
H17A H 0.2813 0.0878 0.6255 0.124 Uiso 0.605(11) 1 calc PR A 1
H17B H 0.2704 0.1303 0.5598 0.124 Uiso 0.605(11) 1 calc PR A 1
C18 C 0.214(2) 0.280(2) 0.6089(16) 0.097(9) Uani 0.605(11) 1 d P . .
H18A H 0.1946 0.2624 0.5637 0.116 Uiso 0.605(11) 1 calc PR A .
H18B H 0.1553 0.2233 0.6230 0.116 Uiso 0.605(11) 1 calc PR . .
C19 C 0.279(4) 0.366(4) 0.627(3) 0.097(9) Uani 0.395(11) 1 d P . .
H19A H 0.3500 0.4293 0.6477 0.116 Uiso 0.395(11) 1 calc PR A .
H19B H 0.2678 0.3728 0.5830 0.116 Uiso 0.395(11) 1 calc PR . .
C20 C 0.199(7) 0.380(5) 0.622(5) 0.11(2) Uani 0.605(11) 1 d P A .
H2OA H 0.2554 0.4236 0.6015 0.136 Uiso 0.605(11) 1 calc PR . .
H20B H 0.2420 0.3947 0.6657 0.136 Uiso 0.605(11) 1 calc PR . .
C21 C 0.191(11) 0.403(10) 0.642(8) 0.11(2) Uani 0.395(11) 1 d P A .
H21A H 0.1378 0.3396 0.6550 0.136 Uiso 0.395(11) 1 calc PR . .
H21B H 0.2261 0.4638 0.6777 0.136 Uiso 0.395(11) 1 calc PR . .
C22 C 0.127(6) 0.470(7) 0.626(2) 0.123(13) Uani 0.605(11) 1 d P . .
H22A H 0.0589 0.4383 0.6430 0.148 Uiso 0.605(11) 1 calc PR A .
H22B H 0.1773 0.5399 0.6539 0.148 Uiso 0.605(11) 1 calc PR . .
C23 C 0.126(6) 0.444(7) 0.596(2) 0.123(13) Uani 0.605(11) 1 d P . .
H23A H 0.0692 0.3780 0.5680 0.148 Uiso 0.395(11) 1 calc PR A .
H23B H 0.1795 0.4846 0.5728 0.148 Uiso 0.395(11) 1 calc PR . .
C24 C 0.071(6) 0.510(6) 0.613(4) 0.134(15) Uani 0.395(11) 1 d P A .
H24A H 0.0122 0.5163 0.5776 0.201 Uiso 0.395(11) 1 calc PR . .
H24B H 0.1256 0.5847 0.6301 0.201 Uiso 0.395(11) 1 calc PR . .
H24C H 0.0322 0.4787 0.6441 0.201 Uiso 0.395(11) 1 calc PR . .
C25 C 0.086(4) 0.499(4) 0.565(2) 0.134(15) Uani 0.605(11) 1 d P A .
H25A H 0.1482 0.5582 0.5556 0.201 Uiso 0.605(11) 1 calc PR . .
H25B H 0.0175 0.5250 0.5631 0.201 Uiso 0.605(11) 1 calc PR . .
H25C H 0.0653 0.4311 0.5341 0.201 Uiso 0.605(11) 1 calc PR . .
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
Pr1 O31 2.429(6) . ?
Pr1 O53 2.450(6) 1_565 ?
Pr1 O73 2.473(7) . ?
Pr1 O41 2.482(6) . ?
Pr1 O61 2.499(7) . ?
Pr1 O70 2.507(6) . ?
Pr1 O63 2.510(7) . ?
Pr1 O51 2.513(6) 1_565 ?
Pr1 O43 2.549(6) . ?
N3 S31 1.553(9) . ?
N3 S32 1.595(8) . ?
S31 O32 1.416(8) . ?
S31 O31 1.458(7) . ?
S31 C31 1.844(14) . ?
S32 O33 1.424(8) . ?
S32 O34 1.442(8) . ?
S32 C32 1.828(11) . ?
C31 F32 1.302(14) . ?
C31 F33 1.305(17) . ?
C31 F31 1.324(16) . ?
C32 F34 1.307(14) . ?
C32 F36 1.329(13) . ?
C32 F35 1.338(15) . ?
N4 S41 1.569(9) . ?
N4 S42 1.573(9) . ?
S41 O42 1.399(8) . ?
S41 O41 1.467(7) 1_455 ?
S41 C41 1.830(12) . ?
S42 O44 1.414(7) 1_565 ?
S42 O43 1.449(7) 1_455 ?
S42 C42 1.829(12) . ?
O41 S41 1.467(7) 1_655 ?
O43 S42 1.449(7) 1_655 ?
O44 S42 1.414(7) 1_545 ?
C41 F41 1.317(14) . ?
C41 F43 1.332(15) . ?
C41 F42 1.338(12) . ?
C42 F46 1.314(14) . ?
C42 F44 1.327(13) . ?
C42 F45 1.327(13) . ?
N5 S51 1.570(9) . ?
N5 S52 1.576(10) . ?
S51 O52 1.411(8) 1_655 ?
S51 O51 1.458(6) . ?
S51 C51 1.832(14) . ?
S52 O53 1.434(7) . ?
S52 O54 1.604(11) . ?
S52 C52 1.711(19) . ?
O51 Pr1 2.513(6) 1_545 ?
O52 S51 1.411(8) 1_455 ?
O53 Pr1 2.450(6) 1_545 ?
C51 F51 1.306(14) . ?
C51 F52 1.327(15) . ?
C51 F53 1.326(16) . ?
C52 F54 1.19(2) . ?
C52 F562 1.362(19) . ?
C52 F552 1.396(19) . ?
N6 S62 1.560(10) 1_545 ?
N6 S61 1.564(10) . ?
S61 O64 1.422(8) 1_545 ?
S61 O63 1.454(8) 1_545 ?
S61 C62 1.847(11) 1_545 ?
S62 O62 1.418(9) . ?
S62 O61 1.445(8) . ?
S62 N6 1.560(10) 1_565 ?
S62 C61 1.822(13) 1_565 ?
C62 F64 1.313(13) . ?
C62 F66 1.326(12) . ?
C62 F65 1.332(13) . ?
C62 S61 1.847(11) 1_565 ?
C61 F62 1.307(15) 1_545 ?
C61 F61 1.316(14) 1_545 ?
C61 F63 1.331(14) 1_545 ?
C61 S62 1.822(13) 1_545 ?
O63 S61 1.454(8) 1_565 ?
O64 S61 1.422(8) 1_565 ?
F61 C61 1.316(14) 1_565 ?
F62 C61 1.307(15) 1_565 ?
F63 C61 1.331(14) 1_565 ?
O70 S72 1.461(8) . ?
F70 C72 1.36(2) . ?
N72 S73 1.486(17) . ?
N72 S72 1.69(2) . ?
S72 O74 1.385(10) . ?
S72 C72 1.72(3) . ?
C72 F76 1.32(2) . ?
C72 F74 1.46(3) . ?
S73 O72 1.426(14) . ?
S73 O73 1.448(7) . ?
S73 C76 1.773(15) . ?
C76 F77 1.289(18) . ?
C76 F75 1.297(15) . ?
C76 F71 1.301(15) . ?
N1 C4 1.472(14) . ?
N1 C9 1.506(12) . ?
N1 C1 1.522(13) 2_666 ?
N1 C5 1.530(16) 2_667 ?
C1 N1 1.522(13) 2_666 ?
C1 C2 1.524(16) . ?
C2 C3 1.515(15) . ?
C3 C4 1.496(16) 2_666 ?
C4 C3 1.496(16) 2_666 ?
C5 C6 1.488(19) . ?
C5 N1 1.530(16) 2_667 ?
C6 C7 1.522(19) . ?
C7 C8 1.50(2) . ?
N2 C18 1.41(3) . ?
N2 C11 1.467(17) . ?
N2 C16 1.50(5) . ?
N2 C12 1.496(19) . ?
N2 C19 1.52(5) . ?
N2 C13 1.52(3) . ?
N2 C17 1.531(17) . ?
C14 C10 1.45(3) . ?
C14 C17 1.495(16) . ?
C15 C10 1.43(4) . ?
C15 C16 1.53(3) . ?
C10 C11 1.38(3) . ?
C18 C20 1.32(5) . ?
C19 C21 1.38(9) . ?
C20 C22 1.62(8) . ?
C21 C23 1.38(17) . ?
C22 C25 1.48(7) . ?
C23 C24 1.29(9) . ?
