#------------------------------------------------------------------------------
#$Date: 2008-11-20 21:58:43 +0200 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008103.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_2008103
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  64
_journal_page_last  67
_publ_section_title
;
 Bis(terpyridine)ruthenium(II) Bis(hexafluorophosphate) Diacetonitrile
 Solvate
;
loop_
_publ_author_name
  'Kianosh Lashgari'
  'Mikael Kritikos'
  'Rolf Norrestam'
  'Thomas Norrby'
_chemical_name_common  'Ru-bis(terpyridine)(PF~6~)~2~'
_chemical_formula_moiety  'C30 H22 N6 Ru,2(F6 P),2(C2 H3 N1)'
_chemical_formula_sum  'C34 H28 F12 N8 P2 Ru'
_chemical_formula_iupac  '[Ru (C15 H11 N3)2](PF6)2 ,2(C2 H3 N1)'
_chemical_formula_weight  939.65
_symmetry_cell_setting  'tetragonal'
_symmetry_space_group_name_H-M  'P 41'
_symmetry_space_group_name_Hall  'P 41'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-y, x, z+1/4'
  'y, -x, z+3/4'
_cell_length_a  12.3698(5)
_cell_length_b  12.3698(5)
_cell_length_c  49.306(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  7544.5(6)
_cell_formula_units_Z  8
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.655
_diffrn_ambient_temperature  100(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
  Ru1 0.57544(5) 0.93855(5) 0.932260(10)
  0.0163(2) Uani d . 1 . . Ru
  Ru2 0.08274(5) 0.42710(5) 0.951050(10)
  0.0164(2) Uani d . 1 . . Ru
  P1 0.6688(2) 0.65185(19) 0.83637(5) 0.0325(6) Uani d . 1 . . P
  F11 0.5652(4) 0.7284(4) 0.83935(11) 0.0434(13) Uani d . 1 . . F
  F12 0.7719(5) 0.5757(5) 0.83310(13) 0.0597(18) Uani d . 1 . . F
  F13 0.6235(5) 0.6070(5) 0.80771(11) 0.0570(17) Uani d . 1 . . F
  F14 0.7295(5) 0.7476(5) 0.82067(13) 0.0549(16) Uani d . 1 . . F
  F15 0.7139(6) 0.6970(5) 0.86448(12) 0.0644(19) Uani d . 1 . . F
  F16 0.6074(6) 0.5582(5) 0.85215(13) 0.0676(19) Uani d . 1 . . F
  P2 0.20238(19) 0.7737(2) 0.85870(5) 0.0317(6) Uani d . 1 . . P
  F21 0.2055(5) 0.8088(5) 0.88979(14) 0.0673(18) Uiso d . 1 . . F
  F22 0.1988(5) 0.7422(5) 0.82721(14) 0.0675(18) Uiso d . 1 . . F
  F23 0.1536(13) 0.6689(13) 0.8700(3) 0.089(5) Uiso d P 0.50 P2 a F
  F24 0.0851(9) 0.7188(9) 0.8602(2) 0.044(3) Uiso d P 0.50 P2 b F
  F25 0.0712(13) 0.8104(13) 0.8555(3) 0.085(4) Uiso d P 0.50 P2 a F
  F26 0.1387(10) 0.8820(10) 0.8570(3) 0.055(3) Uiso d P 0.50 P2 b F
  F27 0.2196(11) 0.8910(11) 0.8449(3) 0.064(3) Uiso d P 0.50 P2 a F
  F28 0.3196(9) 0.8295(10) 0.8576(2) 0.047(3) Uiso d P 0.50 P2 b F
  F29 0.3243(10) 0.7509(11) 0.8589(3) 0.057(3) Uiso d P 0.50 P2 a F
  F210 0.2665(12) 0.6602(12) 0.8621(3) 0.079(4) Uiso d P 0.50 P2 b F
  P3 0.7844(2) 0.0950(2) 0.77190(5) 0.0347(6) Uani d . 1 . . P
  F31 0.7907(5) 0.1464(5) 0.80172(13) 0.0577(16) Uiso d . 1 . . F
  F32 0.7786(5) 0.0442(6) 0.74208(14) 0.0689(18) Uiso d . 1 . . F
  F33 0.8246(11) -0.0161(10) 0.7845(2) 0.052(3) Uiso d P 0.50 P3 a F
  F34 0.7564(12) -0.0210(11) 0.7870(3) 0.061(3) Uiso d P 0.50 P3 b F
  F35 0.6650(10) 0.0508(12) 0.7736(3) 0.056(3) Uiso d P 0.50 P3 a F
  F36 0.6560(9) 0.1133(12) 0.7748(3) 0.052(3) Uiso d P 0.50 P3 b F
  F37 0.7582(9) 0.2138(8) 0.7579(2) 0.034(2) Uiso d P 0.50 P3 a F
  F38 0.8217(17) 0.1960(15) 0.7584(4) 0.098(5) Uiso d P 0.50 P3 b F
  F39 0.9062(8) 0.1341(9) 0.7686(2) 0.035(2) Uiso d P 0.50 P3 a F
  F310 0.9134(14) 0.0638(16) 0.7720(4) 0.094(5) Uiso d P 0.50 P3 b F
  P4 0.3122(2) 0.2307(2) 0.80591(6) 0.0467(7) Uani d . 1 . . P
  F41 0.2591(5) 0.1649(5) 0.78133(12) 0.0574(17) Uani d . 1 . . F
  F42 0.3640(5) 0.2948(6) 0.83068(11) 0.0644(18) Uani d . 1 . . F
  F43 0.3614(5) 0.3164(5) 0.78506(11) 0.0519(15) Uani d . 1 . . F
  F44 0.2043(5) 0.3048(5) 0.80848(11) 0.0534(16) Uani d . 1 . . F
  F45 0.2678(5) 0.1406(6) 0.82645(14) 0.073(2) Uani d . 1 . . F
  F46 0.4206(5) 0.1598(5) 0.80241(12) 0.0570(16) Uani d . 1 . . F
  N101 0.7302(5) 0.8863(5) 0.92349(13) 0.0207(16) Uiso d . 1 . . N
  N111 0.5814(5) 0.9679(6) 0.89278(14) 0.0180(15) Uiso d . 1 . . N
  N121 0.4223(5) 1.0018(5) 0.92556(13) 0.0183(15) Uiso d . 1 . . N
  N201 0.5114(5) 0.7844(5) 0.93148(14) 0.0228(16) Uiso d . 1 . . N
  N211 0.5661(5) 0.9091(6) 0.97153(15) 0.0176(17) Uiso d . 1 . . N
  N221 0.6347(5) 1.0816(5) 0.94792(12) 0.0147(14) Uiso d . 1 . . N
  N301 0.0220(5) 0.2747(5) 0.95814(13) 0.0174(15) Uiso d . 1 . . N
  N311 0.0998(5) 0.4144(5) 0.99091(14) 0.0211(17) Uiso d . 1 . . N
  N321 0.1460(5) 0.5776(5) 0.96014(13) 0.0157(15) Uiso d . 1 . . N
  N401 0.2295(5) 0.3625(5) 0.93932(13) 0.0180(15) Uiso d . 1 . . N
  N411 0.0695(5) 0.4354(5) 0.91066(15) 0.0150(19) Uiso d . 1 . . N
  N421 -0.0703(5) 0.4921(5) 0.94711(14) 0.0238(16) Uiso d . 1 . . N
  C102 0.7612(6) 0.9025(6) 0.89704(16) 0.0199(19) Uiso d . 1 . . C
  C103 0.8623(7) 0.8734(7) 0.88836(19) 0.030(2) Uiso d . 1 . . C
  H103 0.8827 0.8860 0.8701 0.039 Uiso calc R 1 . . H
  C104 0.9355(7) 0.8253(7) 0.90615(18) 0.028(2) Uiso d . 1 . . C
  H104 1.0049 0.8038 0.9000 0.037 Uiso calc R 1 . . H
  C105 0.9066(7) 0.8096(7) 0.93233(19) 0.028(2) Uiso d . 1 . . C
  H105 0.9557 0.7781 0.9449 0.037 Uiso calc R 1 . . H
  C106 0.8027(6) 0.8410(6) 0.94052(17) 0.023(2) Uiso d . 1 . . C
  H106 0.7824 0.8299 0.9589 0.030 Uiso calc R 1 . . H
  C112 0.6769(6) 0.9493(6) 0.87921(15) 0.0165(18) Uiso d . 1 . . C
  C113 0.6822(7) 0.9720(7) 0.85180(18) 0.030(2) Uiso d . 1 . . C
  H113 0.7473 0.9597 0.8421 0.039 Uiso calc R 1 . . H
  C114 0.5924(7) 1.0130(7) 0.8386(2) 0.032(2) Uiso d . 1 . . C
  H114 0.5962 1.0282 0.8198 0.042 Uiso calc R 1 . . H
  C115 0.4964(7) 1.0321(7) 0.85262(17) 0.027(2) Uiso d . 1 . . C
  H115 0.4347 1.0606 0.8437 0.035 Uiso calc R 1 . . H
  C116 0.4939(6) 1.0079(6) 0.88018(16) 0.0212(19) Uiso d . 1 . . C
  C122 0.4008(6) 1.0227(6) 0.89935(17) 0.0186(18) Uiso d . 1 . . C
  C123 0.2995(7) 1.0595(7) 0.89023(18) 0.026(2) Uiso d . 1 . . C
  H123 0.2863 1.0742 0.8716 0.034 Uiso calc R 1 . . H
  C124 0.2186(7) 1.0735(7) 0.90995(17) 0.025(2) Uiso d . 1 . . C
  H124 0.1481 1.0949 0.9045 0.033 Uiso calc R 1 . . H
  C125 0.2398(7) 1.0568(7) 0.93685(19) 0.028(2) Uiso d . 1 . . C
  H125 0.1867 1.0702 0.9504 0.037 Uiso calc R 1 . . H
  C126 0.3441(6) 1.0189(6) 0.94368(17) 0.0195(19) Uiso d . 1 . . C
  H126 0.3594 1.0048 0.9622 0.025 Uiso calc R 1 . . H
  C202 0.4955(6) 0.7386(6) 0.95688(17) 0.0220(19) Uiso d . 1 . . C
  C203 0.4564(7) 0.6358(7) 0.95915(19) 0.032(2) Uiso d . 1 . . C
  H203 0.4491 0.6043 0.9766 0.041 Uiso calc R 1 . . H
  C204 0.4275(7) 0.5770(7) 0.93675(19) 0.034(2) Uiso d . 1 . . C
  H204 0.3983 0.5064 0.9386 0.045 Uiso calc R 1 . . H
  C205 0.4414(7) 0.6222(7) 0.91140(19) 0.033(2) Uiso d . 1 . . C
  H205 0.4229 0.5829 0.8955 0.043 Uiso calc R 1 . . H
  C206 0.4832(6) 0.7271(7) 0.90950(18) 0.0225(19) Uiso d . 1 . . C
  H206 0.4918 0.7587 0.8921 0.029 Uiso calc R 1 . . H
  C212 0.5256(7) 0.8103(7) 0.97990(18) 0.027(2) Uiso d . 1 . . C
  C213 0.5122(7) 0.7894(7) 1.00737(18) 0.029(2) Uiso d . 1 . . C
  H213 0.4819 0.7230 1.0134 0.037 Uiso calc R 1 . . H
  C214 0.5443(7) 0.8684(8) 1.0260(2) 0.039(2) Uiso d . 1 . . C
  H214 0.5374 0.8544 1.0449 0.051 Uiso calc R 1 . . H
  C215 0.5868(7) 0.9686(8) 1.0173(2) 0.033(2) Uiso d . 1 . . C
  H215 0.6099 1.0221 1.0299 0.043 Uiso calc R 1 . . H
  C216 0.5930(6) 0.9851(6) 0.98944(17) 0.0201(19) Uiso d . 1 . . C
  C222 0.6336(6) 1.0843(6) 0.97597(17) 0.0202(19) Uiso d . 1 . . C
  C223 0.6704(7) 1.1757(7) 0.98993(18) 0.027(2) Uiso d . 1 . . C
  H223 0.6717 1.1752 1.0092 0.036 Uiso calc R 1 . . H
  C224 0.7045(7) 1.2663(8) 0.9762(2) 0.036(2) Uiso d . 1 . . C
  H224 0.7263 1.3298 0.9856 0.047 Uiso calc R 1 . . H
  C225 0.7059(7) 1.2611(7) 0.94745(18) 0.026(2) Uiso d . 1 . . C
  H225 0.7308 1.3209 0.9371 0.034 Uiso calc R 1 . . H
  C226 0.6707(6) 1.1683(6) 0.93468(18) 0.0201(18) Uiso d . 1 . . C
  H226 0.6721 1.1662 0.9154 0.026 Uiso calc R 1 . . H
  C302 0.0276(6) 0.2408(6) 0.98467(17) 0.0218(19) Uiso d . 1 . . C
  C303 -0.0101(6) 0.1382(7) 0.99268(17) 0.025(2) Uiso d . 1 . . C
  H303 -0.0073 0.1167 1.0112 0.032 Uiso calc R 1 . . H
  C304 -0.0516(7) 0.0690(7) 0.97300(19) 0.032(2) Uiso d . 1 . . C
  H304 -0.0779 -0.0003 0.9780 0.042 Uiso calc R 1 . . H
  C305 -0.0545(7) 0.1008(7) 0.9463(2) 0.032(2) Uiso d . 1 . . C
  H305 -0.0803 0.0529 0.9327 0.041 Uiso calc R 1 . . H
  C306 -0.0189(6) 0.2052(6) 0.93948(17) 0.0205(19) Uiso d . 1 . . C
  H306 -0.0236 0.2280 0.9211 0.027 Uiso calc R 1 . . H
  C312 0.0717(7) 0.3225(6) 1.00363(16) 0.024(2) Uiso d . 1 . . C
  C313 0.0875(7) 0.3118(7) 1.03178(17) 0.026(2) Uiso d . 1 . . C
  H313 0.0685 0.2469 1.0409 0.034 Uiso calc R 1 . . H
  C314 0.1319(7) 0.3988(7) 1.04607(19) 0.031(2) Uiso d . 1 . . C
  H314 0.1440 0.3931 1.0650 0.040 Uiso calc R 1 . . H
  C315 0.1579(7) 0.4927(7) 1.03260(18) 0.027(2) Uiso d . 1 . . C
  H315 0.1877 0.5520 1.0423 0.035 Uiso calc R 1 . . H
  C316 0.1407(6) 0.5011(6) 1.00499(16) 0.0199(19) Uiso d . 1 . . C
  C322 0.1663(7) 0.5935(7) 0.98725(18) 0.028(2) Uiso d . 1 . . C
  C323 0.2056(7) 0.6907(7) 0.99715(18) 0.029(2) Uiso d . 1 . . C
  H323 0.2210 0.6989 1.0159 0.037 Uiso calc R 1 . . H
  C324 0.2227(7) 0.7782(7) 0.97885(18) 0.027(2) Uiso d . 1 . . C
  H324 0.2466 0.8467 0.9852 0.035 Uiso calc R 1 . . H
  C325 0.2036(6) 0.7607(7) 0.95146(19) 0.024(2) Uiso d . 1 . . C
  H325 0.2162 0.8172 0.9388 0.032 Uiso calc R 1 . . H
  C326 0.1662(6) 0.6613(6) 0.94244(17) 0.0210(19) Uiso d . 1 . . C
  H326 0.1542 0.6507 0.9236 0.027 Uiso calc R 1 . . H
  C402 0.2467(7) 0.3637(6) 0.91126(17) 0.022(2) Uiso d . 1 . . C
  C403 0.3431(7) 0.3300(7) 0.89986(18) 0.026(2) Uiso d . 1 . . C
  H403 0.3538 0.3333 0.8808 0.034 Uiso calc R 1 . . H
  C404 0.4239(7) 0.2913(6) 0.91672(17) 0.0224(19) Uiso d . 1 . . C
  H404 0.4912 0.2687 0.9093 0.029 Uiso calc R 1 . . H
  C405 0.4062(7) 0.2856(7) 0.94462(18) 0.028(2) Uiso d . 1 . . C
  H405 0.4597 0.2568 0.9564 0.037 Uiso calc R 1 . . H
  C406 0.3073(6) 0.3234(6) 0.95492(17) 0.0214(19) Uiso d . 1 . . C
  H406 0.2958 0.3208 0.9740 0.028 Uiso calc R 1 . . H
  C412 0.1529(6) 0.4040(6) 0.89533(17) 0.0224(19) Uiso d . 1 . . C
  C413 0.1473(8) 0.4058(7) 0.86722(19) 0.035(2) Uiso d . 1 . . C
  H413 0.2057 0.3817 0.8562 0.046 Uiso calc R 1 . . H
  C414 0.0498(8) 0.4458(8) 0.8557(2) 0.042(3) Uiso d . 1 . . C
  H414 0.0435 0.4505 0.8365 0.054 Uiso calc R 1 . . H
  C415 -0.0365(8) 0.4781(8) 0.8718(2) 0.040(2) Uiso d . 1 . . C
  H415 -0.1024 0.5025 0.8641 0.052 Uiso calc R 1 . . H
  C416 -0.0228(7) 0.4734(7) 0.89963(17) 0.0237(19) Uiso d . 1 . . C
  C422 -0.1038(7) 0.5050(7) 0.92121(17) 0.025(2) Uiso d . 1 . . C
  C423 -0.2077(7) 0.5446(7) 0.9142(2) 0.034(2) Uiso d . 1 . . C
  H423 -0.2304 0.5521 0.8959 0.044 Uiso calc R 1 . . H
  C424 -0.2744(8) 0.5718(7) 0.93593(19) 0.035(2) Uiso d . 1 . . C
  H424 -0.3454 0.5971 0.9322 0.045 Uiso calc R 1 . . H
  C425 -0.2427(8) 0.5639(8) 0.9621(2) 0.040(2) Uiso d . 1 . . C
  H425 -0.2889 0.5859 0.9765 0.053 Uiso calc R 1 . . H
  C426 -0.1403(7) 0.5226(7) 0.96729(18) 0.028(2) Uiso d . 1 . . C
  H426 -0.1178 0.5151 0.9856 0.036 Uiso calc R 1 . . H
  N1A 0.4426(8) 0.5654(8) 0.7551(2) 0.063(3) Uiso d . 1 . . N
  C1A 0.4073(9) 0.5641(9) 0.7768(2) 0.049(3) Uiso d . 1 . . C
  C2A 0.3625(9) 0.5642(9) 0.8039(2) 0.051(3) Uiso d . 1 . . C
  N1B 0.2888(9) 0.0941(9) 1.0068(2) 0.075(3) Uiso d . 1 . . N
  C1B 0.2666(10) 0.0386(10) 1.0237(3) 0.060(3) Uiso d . 1 . . C
  C2B 0.2410(11) -0.0339(11) 1.0466(3) 0.074(4) Uiso d . 1 . . C
  N1C 0.8519(14) 0.9631(14) 1.1257(4) 0.127(5) Uiso d . 1 . . N
  C1C 0.8800(11) 0.9902(11) 1.1041(3) 0.067(3) Uiso d . 1 . . C
  C2C 0.9180(12) 1.0223(13) 1.0787(3) 0.083(4) Uiso d . 1 . . C
  N1D 0.7088(11) 0.6485(11) 1.1260(3) 0.093(4) Uiso d . 1 . . N
  C1D 0.6963(10) 0.6377(11) 1.1028(3) 0.067(3) Uiso d . 1 . . C
  C2D 0.6733(10) 0.6294(11) 1.0742(3) 0.066(3) Uiso d . 1 . . C
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
  Ru1 0.0175(4) 0.0181(4) 0.0132(4) -0.0003(3) 0.0009(3) 0.0008(3)
  Ru2 0.0173(4) 0.0176(4) 0.0142(4) -0.0002(3) -0.0005(3) 0.0002(3)
  P1 0.0477(15) 0.0311(14) 0.0187(12) 0.0064(11) -0.0095(11) 0.0013(11)
  F11 0.045(3) 0.051(3) 0.034(3) 0.014(3) 0.000(3) 0.005(3)
  F12 0.062(4) 0.057(4) 0.061(4) 0.033(3) -0.023(3) -0.012(3)
  F13 0.075(4) 0.070(4) 0.027(3) 0.013(3) -0.022(3) -0.011(3)
  F14 0.057(4) 0.046(3) 0.062(4) 0.003(3) 0.021(3) 0.014(3)
  F15 0.107(5) 0.052(4) 0.034(3) 0.014(4) -0.037(3) -0.014(3)
  F16 0.115(6) 0.034(3) 0.053(4) -0.008(3) 0.020(4) 0.004(3)
  P2 0.0338(14) 0.0429(15) 0.0185(12) -0.0002(11) 0.0075(11) -0.0024(11)
  P3 0.0432(15) 0.0423(15) 0.0187(13) -0.0033(12) 0.0054(11) -0.0034(11)
  P4 0.0611(19) 0.0471(16) 0.0319(15) 0.0019(14) -0.0158(14) 0.0081(13)
  F41 0.083(4) 0.041(3) 0.048(4) 0.002(3) -0.025(3) -0.001(3)
  F42 0.071(4) 0.097(5) 0.026(3) 0.010(4) -0.015(3) -0.019(3)
  F43 0.075(4) 0.046(4) 0.034(3) 0.000(3) -0.003(3) 0.007(3)
  F44 0.047(4) 0.088(5) 0.025(3) 0.007(3) -0.009(3) -0.013(3)
  F45 0.060(4) 0.105(5) 0.053(4) -0.004(4) -0.007(3) 0.052(4)
  F46 0.061(4) 0.062(4) 0.048(4) 0.017(3) -0.008(3) 0.011(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
  Ru1 N211 . 1.974(7) yes
  Ru1 N111 . 1.981(7) yes
  Ru1 N201 . 2.065(7) yes
  Ru1 N221 . 2.065(6) yes
  Ru1 N101 . 2.067(7) yes
  Ru1 N121 . 2.076(6) yes
  Ru2 N311 . 1.983(7) yes
  Ru2 N411 . 2.001(7) yes
  Ru2 N301 . 2.059(6) yes
  Ru2 N401 . 2.066(6) yes
  Ru2 N421 . 2.066(7) yes
  Ru2 N321 . 2.069(6) yes
  P1 F16 . 1.589(7) no
  P1 F12 . 1.594(6) no
  P1 F15 . 1.595(6) no
  P1 F11 . 1.600(6) no
  P1 F14 . 1.601(6) no
  P1 F13 . 1.618(6) no
  P2 F29 . 1.534(13) no
  P2 F23 . 1.535(17) no
  P2 F26 . 1.557(12) no
  P2 F21 . 1.594(7) no
  P2 F22 . 1.602(7) no
  P2 F24 . 1.604(11) no
  P2 F28 . 1.607(12) no
  P2 F27 . 1.617(14) no
  P2 F210 . 1.621(15) no
  P2 F25 . 1.692(17) no
  F23 F24 . 1.155(18) no
  F23 F210 . 1.45(2) no
  F24 F25 . 1.170(17) no
  F25 F26 . 1.219(18) no
  F26 F27 . 1.171(16) no
  F27 F28 . 1.582(18) no
  F28 F29 . 0.975(14) no
  F29 F210 . 1.341(19) no
  P3 F38 . 1.488(19) no
  P3 F35 . 1.577(13) no
  P3 F33 . 1.589(12) no
  P3 F39 . 1.591(10) no
  P3 F32 . 1.600(8) no
  P3 F31 . 1.604(7) no
  P3 F36 . 1.611(12) no
  P3 F310 . 1.641(18) no
  P3 F34 . 1.653(14) no
  P3 F37 . 1.656(11) no
  F33 F34 . 0.854(14) no
  F33 F310 . 1.60(2) no
  F34 F35 . 1.583(19) no
  F35 F36 . 0.783(14) no
  F37 F38 . 0.816(18) no
  F38 F39 . 1.39(2) no
  F39 F310 . 0.891(17) no
  P4 F42 . 1.591(7) no
  P4 F43 . 1.596(7) no
  P4 F41 . 1.601(7) no
  P4 F45 . 1.604(7) no
  P4 F46 . 1.611(7) no
  P4 F44 . 1.624(7) no
  N101 C106 . 1.350(11) no
  N101 C102 . 1.374(11) no
  N111 C116 . 1.343(10) no
  N111 C112 . 1.376(10) no
  N121 C126 . 1.334(10) no
  N121 C122 . 1.344(11) no
  N201 C206 . 1.341(11) no
  N201 C202 . 1.388(11) no
  N211 C216 . 1.332(11) no
  N211 C212 . 1.384(12) no
  N221 C226 . 1.333(10) no
  N221 C222 . 1.383(10) no
  N301 C306 . 1.357(11) no
  N301 C302 . 1.375(11) no
  N311 C312 . 1.344(11) no
  N311 C316 . 1.374(11) no
  N321 C322 . 1.375(11) no
  N321 C326 . 1.377(11) no
  N401 C406 . 1.323(10) no
  N401 C402 . 1.400(11) no
  N411 C412 . 1.337(11) no
  N411 C416 . 1.349(11) no
  N421 C422 . 1.352(11) no
  N421 C426 . 1.371(11) no
  C102 C103 . 1.370(12) no
  C102 C112 . 1.482(11) no
  C103 C104 . 1.394(13) no
  C104 C105 . 1.353(13) no
  C105 C106 . 1.402(12) no
  C112 C113 . 1.382(12) no
  C113 C114 . 1.383(13) no
  C114 C115 . 1.394(13) no
  C115 C116 . 1.392(12) no
  C116 C122 . 1.501(12) no
  C122 C123 . 1.408(12) no
  C123 C124 . 1.406(12) no
  C124 C125 . 1.368(13) no
  C125 C126 . 1.414(12) no
  C202 C203 . 1.366(12) no
  C202 C212 . 1.488(12) no
  C203 C204 . 1.370(13) no
  C204 C205 . 1.380(13) no
  C205 C206 . 1.399(13) no
  C212 C213 . 1.389(13) no
  C213 C214 . 1.399(13) no
  C214 C215 . 1.414(14) no
  C215 C216 . 1.391(13) no
  C216 C222 . 1.483(12) no
  C222 C223 . 1.399(12) no
  C223 C224 . 1.375(13) no
  C224 C225 . 1.421(13) no
  C225 C226 . 1.380(12) no
  C302 C303 . 1.408(12) no
  C302 C312 . 1.481(12) no
  C303 C304 . 1.392(12) no
  C304 C305 . 1.373(14) no
  C305 C306 . 1.407(13) no
  C312 C313 . 1.408(12) no
  C313 C314 . 1.398(13) no
  C314 C315 . 1.376(12) no
  C315 C316 . 1.382(12) no
  C316 C322 . 1.474(12) no
  C322 C323 . 1.386(13) no
  C323 C324 . 1.425(12) no
  C324 C325 . 1.388(13) no
  C325 C326 . 1.387(12) no
  C402 C403 . 1.383(12) no
  C402 C412 . 1.487(12) no
  C403 C404 . 1.385(12) no
  C404 C405 . 1.395(13) no
  C405 C406 . 1.405(12) no
  C412 C413 . 1.388(13) no
  C413 C414 . 1.423(14) no
  C414 C415 . 1.391(14) no
  C415 C416 . 1.382(13) no
  C416 C422 . 1.513(12) no
  C422 C423 . 1.418(13) no
  C423 C424 . 1.393(13) no
  C424 C425 . 1.354(14) no
  C425 C426 . 1.389(13) no
  N1A C1A . 1.156(13) no
  C1A C2A . 1.447(16) no
  N1B C1B . 1.112(14) no
  C1B C2B . 1.477(18) no
  N1C C1C . 1.169(19) no
  C1C C2C . 1.392(19) no
  N1D C1D . 1.161(16) no
  C1D C2D . 1.444(18) no