#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2007788.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_2007788
loop_
_publ_author_name
'Kooijman, Huub'
'Spek, Anthony L.'
'Bommel, Kjeld J.C. van'
'Verboom, Willem'
'Reinhoudt, David N.'
_publ_section_title
;
A Triclinic Modification of Triphenylphosphine
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1695
_journal_page_last               1698
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C18 H15 P'
_chemical_formula_sum            'C18 H15 P'
_chemical_formula_weight         262.29
_chemical_name_common            triphenylphosphine
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.467(6)
_cell_angle_beta                 80.458(7)
_cell_angle_gamma                86.175(7)
_cell_formula_units_Z            8
_cell_length_a                   10.9350(10)
_cell_length_b                   15.0640(10)
_cell_length_c                   17.5770(10)
_cell_measurement_temperature    150
_cell_volume                     2838.3(4)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.228
_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               2007788
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
P1 0.0190(4) 0.0250(4) 0.0240(4) -0.0005(3) -0.0039(3) -0.0002(3)
C111 0.0199(16) 0.0218(16) 0.0262(17) 0.0067(13) -0.0055(13) -0.0014(13)
C112 0.0314(18) 0.0268(18) 0.0239(17) 0.0020(14) -0.0065(14) -0.0025(14)
C113 0.038(2) 0.0265(19) 0.036(2) -0.0049(15) -0.0069(15) 0.0026(15)
C114 0.041(2) 0.0249(19) 0.045(2) 0.0020(15) -0.0161(17) -0.0089(16)
C115 0.043(2) 0.034(2) 0.0282(18) 0.0063(16) -0.0136(16) -0.0113(15)
C116 0.0278(17) 0.0276(18) 0.0279(18) 0.0044(14) -0.0025(14) 0.0025(14)
C121 0.0238(16) 0.0213(16) 0.0179(15) -0.0007(13) -0.0017(12) -0.0002(12)
C122 0.0229(16) 0.0219(17) 0.0324(18) -0.0019(13) -0.0069(13) -0.0044(14)
C123 0.0260(17) 0.0307(19) 0.0347(19) -0.0012(14) -0.0085(14) -0.0037(15)
C124 0.0326(18) 0.0251(18) 0.0286(18) 0.0046(14) -0.0060(14) 0.0019(14)
C125 0.041(2) 0.0191(17) 0.0341(19) -0.0033(15) -0.0047(15) -0.0013(14)
C126 0.0242(17) 0.0284(18) 0.0259(17) -0.0084(14) -0.0056(13) -0.0015(14)
C131 0.0230(16) 0.0171(16) 0.0275(17) -0.0074(12) -0.0066(13) -0.0008(13)
C132 0.0249(17) 0.0300(18) 0.0257(17) -0.0044(14) -0.0053(13) -0.0043(14)
C133 0.0302(18) 0.0345(19) 0.0298(18) -0.0099(15) -0.0027(15) -0.0070(15)
C134 0.044(2) 0.0318(19) 0.0266(18) -0.0155(16) -0.0120(16) 0.0024(15)
C135 0.042(2) 0.0241(18) 0.035(2) -0.0060(15) -0.0187(16) 0.0010(15)
C136 0.0269(17) 0.0226(17) 0.0323(18) -0.0024(13) -0.0120(14) -0.0006(14)
P2 0.0189(4) 0.0275(5) 0.0267(4) 0.0008(3) -0.0036(3) -0.0003(4)
C211 0.0228(16) 0.0222(17) 0.0263(17) -0.0048(13) -0.0061(13) -0.0003(13)
C212 0.0237(17) 0.0282(18) 0.0293(18) -0.0041(14) -0.0059(14) -0.0025(14)
C213 0.0326(19) 0.0328(19) 0.0296(19) -0.0111(15) 0.0003(15) -0.0062(15)
C214 0.046(2) 0.045(2) 0.0217(17) -0.0225(18) -0.0096(16) 0.0020(16)
C215 0.043(2) 0.0276(19) 0.039(2) -0.0097(16) -0.0216(17) 0.0095(15)
C216 0.0275(17) 0.0259(18) 0.0347(19) -0.0045(14) -0.0110(14) 0.0042(14)
C221 0.0209(16) 0.0214(16) 0.0202(16) -0.0036(13) -0.0026(12) 0.0012(12)
C222 0.0266(17) 0.0240(17) 0.0288(17) -0.0033(14) -0.0052(14) -0.0036(14)
C223 0.0245(17) 0.0335(19) 0.0266(17) -0.0008(14) -0.0087(14) -0.0030(14)
C224 0.0310(18) 0.0266(18) 0.0261(17) 0.0045(14) -0.0046(14) 0.0023(14)
C225 0.039(2) 0.0234(18) 0.036(2) -0.0039(15) -0.0031(16) 0.0002(15)
C226 0.0257(17) 0.0246(18) 0.0330(18) -0.0061(14) -0.0068(14) 0.0003(14)
C231 0.0189(16) 0.0261(17) 0.0277(17) 0.0086(13) -0.0051(13) -0.0054(14)
C232 0.0251(17) 0.0292(18) 0.0329(19) 0.0008(14) -0.0052(14) -0.0060(15)
C233 0.040(2) 0.0258(19) 0.046(2) -0.0006(15) -0.0105(17) -0.0032(16)
C234 0.043(2) 0.031(2) 0.059(3) 0.0083(17) -0.0226(19) -0.0190(19)
C235 0.042(2) 0.043(2) 0.034(2) 0.0140(18) -0.0158(17) -0.0151(17)
C236 0.0347(19) 0.035(2) 0.0301(19) 0.0078(15) -0.0060(15) -0.0031(15)
P3 0.0318(5) 0.0286(5) 0.0224(4) -0.0018(4) -0.0042(4) -0.0016(4)
C311 0.0312(18) 0.0237(17) 0.0200(16) -0.0035(14) -0.0031(13) 0.0047(13)
C312 0.0352(19) 0.0275(18) 0.0294(18) -0.0048(15) -0.0083(15) -0.0008(14)
C313 0.040(2) 0.0289(19) 0.0324(19) 0.0041(15) -0.0060(16) 0.0027(15)
C314 0.050(2) 0.0273(19) 0.0316(19) -0.0039(16) -0.0057(16) -0.0042(15)
C315 0.043(2) 0.038(2) 0.044(2) -0.0091(17) -0.0147(17) -0.0098(17)
C316 0.0314(19) 0.037(2) 0.0330(19) -0.0031(15) -0.0076(15) -0.0011(16)
C321 0.0356(18) 0.0227(17) 0.0219(16) 0.0015(14) -0.0042(14) -0.0063(13)
C322 0.0326(18) 0.0325(19) 0.0249(17) -0.0021(15) -0.0013(14) -0.0020(14)
C323 0.036(2) 0.032(2) 0.039(2) -0.0022(15) -0.0102(16) -0.0064(16)
C324 0.049(2) 0.033(2) 0.033(2) 0.0022(17) -0.0187(17) -0.0033(16)
C325 0.054(2) 0.040(2) 0.0238(18) -0.0041(18) -0.0105(16) 0.0038(15)
C326 0.041(2) 0.0310(19) 0.0271(18) -0.0090(15) -0.0029(15) -0.0003(15)
C331 0.0273(17) 0.0305(18) 0.0208(16) -0.0010(14) -0.0096(13) -0.0022(13)
C332 0.045(2) 0.0313(19) 0.0242(18) 0.0054(16) -0.0040(15) -0.0008(15)
C333 0.041(2) 0.047(2) 0.0263(19) -0.0043(17) -0.0048(15) 0.0074(16)
C334 0.044(2) 0.040(2) 0.037(2) -0.0166(17) -0.0209(17) 0.0134(17)
C335 0.046(2) 0.0276(19) 0.046(2) -0.0021(16) -0.0177(18) -0.0024(17)
C336 0.0343(19) 0.0284(18) 0.0297(18) 0.0019(15) -0.0069(15) -0.0047(14)
P4 0.0261(4) 0.0378(5) 0.0228(4) -0.0010(4) -0.0025(3) -0.0035(4)
C411 0.0292(17) 0.0244(17) 0.0237(17) -0.0031(14) -0.0042(13) 0.0010(13)
C412 0.0348(19) 0.041(2) 0.0271(18) 0.0008(16) -0.0034(15) -0.0074(15)
C413 0.0316(19) 0.049(2) 0.042(2) 0.0074(17) -0.0105(16) -0.0090(18)
C414 0.049(2) 0.037(2) 0.034(2) -0.0008(17) -0.0209(17) 0.0006(16)
C415 0.050(2) 0.0286(19) 0.0257(18) 0.0007(16) -0.0103(16) -0.0039(14)
C416 0.0366(19) 0.0278(18) 0.0249(17) 0.0011(15) -0.0024(14) -0.0022(14)
C421 0.0228(16) 0.0344(19) 0.0258(17) 0.0050(14) -0.0020(13) -0.0029(14)
C422 0.041(2) 0.034(2) 0.0274(18) 0.0037(16) -0.0092(15) -0.0048(15)
C423 0.049(2) 0.031(2) 0.042(2) -0.0018(17) -0.0084(18) -0.0071(17)
C424 0.049(2) 0.029(2) 0.043(2) 0.0088(17) 0.0010(18) 0.0035(17)
C425 0.037(2) 0.061(3) 0.037(2) 0.0064(19) -0.0086(17) 0.0126(19)
C426 0.034(2) 0.053(2) 0.041(2) -0.0037(17) -0.0146(17) 0.0061(18)
C431 0.0203(16) 0.039(2) 0.0229(17) -0.0002(14) -0.0064(13) -0.0035(14)
C432 0.040(2) 0.049(2) 0.032(2) -0.0070(18) 0.0006(16) -0.0099(17)
C433 0.048(2) 0.077(3) 0.035(2) 0.002(2) 0.0010(18) -0.020(2)
C434 0.054(3) 0.060(3) 0.053(3) 0.014(2) -0.027(2) -0.035(2)
C435 0.051(2) 0.040(2) 0.063(3) 0.0040(19) -0.022(2) -0.011(2)
C436 0.034(2) 0.040(2) 0.041(2) 0.0009(16) -0.0091(16) 0.0013(17)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
P1 -0.04410(7) 0.20925(5) 0.57216(4) 0.0228(2) Uani 1.000
C111 0.0145(3) 0.30935(19) 0.60208(17) 0.0228(9) Uani 1.000
C112 0.0674(3) 0.3779(2) 0.55138(18) 0.0273(10) Uani 1.000
C113 0.1049(3) 0.4530(2) 0.57899(19) 0.0336(11) Uani 1.000
C114 0.0908(3) 0.4607(2) 0.6576(2) 0.0357(11) Uani 1.000
C115 0.0382(3) 0.3934(2) 0.70865(19) 0.0340(11) Uani 1.000
C116 -0.0007(3) 0.3189(2) 0.68129(18) 0.0286(10) Uani 1.000
C121 0.0732(3) 0.12332(19) 0.59586(16) 0.0213(9) Uani 1.000
C122 0.1846(3) 0.1409(2) 0.61811(17) 0.0253(10) Uani 1.000
C123 0.2689(3) 0.0722(2) 0.63487(18) 0.0300(11) Uani 1.000
C124 0.2435(3) -0.0149(2) 0.62932(18) 0.0292(10) Uani 1.000
C125 0.1335(3) -0.0338(2) 0.60708(18) 0.0315(11) Uani 1.000
C126 0.0481(3) 0.0344(2) 0.59146(17) 0.0257(10) Uani 1.000
C131 -0.0070(3) 0.22534(19) 0.46622(17) 0.0220(9) Uani 1.000
C132 0.0975(3) 0.1863(2) 0.42351(17) 0.0265(10) Uani 1.000
C133 0.1172(3) 0.1985(2) 0.34299(18) 0.0311(11) Uani 1.000
C134 0.0326(3) 0.2479(2) 0.30503(19) 0.0331(11) Uani 1.000
C135 -0.0731(3) 0.2864(2) 0.34645(19) 0.0323(11) Uani 1.000
C136 -0.0921(3) 0.2752(2) 0.42660(18) 0.0265(10) Uani 1.000
P2 0.55324(7) 0.29287(5) 0.41215(5) 0.0246(3) Uani 1.000
C211 0.5190(3) 0.2758(2) 0.51811(17) 0.0235(10) Uani 1.000
C212 0.4148(3) 0.3130(2) 0.56227(18) 0.0268(10) Uani 1.000
C213 0.3972(3) 0.2997(2) 0.64210(18) 0.0316(11) Uani 1.000
C214 0.4831(3) 0.2492(2) 0.67940(19) 0.0365(11) Uani 1.000
C215 0.5875(3) 0.2119(2) 0.6362(2) 0.0353(11) Uani 1.000
C216 0.6056(3) 0.2253(2) 0.55619(18) 0.0290(10) Uani 1.000
C221 0.4333(3) 0.37860(19) 0.39233(16) 0.0210(9) Uani 1.000
C222 0.3235(3) 0.3613(2) 0.36868(17) 0.0262(10) Uani 1.000
C223 0.2352(3) 0.4297(2) 0.35693(17) 0.0277(10) Uani 1.000
C224 0.2557(3) 0.5156(2) 0.36923(17) 0.0285(10) Uani 1.000
C225 0.3654(3) 0.5342(2) 0.39226(19) 0.0332(11) Uani 1.000
C226 0.4546(3) 0.4670(2) 0.40272(18) 0.0275(10) Uani 1.000
C231 0.4939(3) 0.1919(2) 0.38412(17) 0.0243(10) Uani 1.000
C232 0.4389(3) 0.1248(2) 0.43607(19) 0.0289(10) Uani 1.000
C233 0.4001(3) 0.0496(2) 0.4102(2) 0.0369(11) Uani 1.000
C234 0.4131(3) 0.0404(2) 0.3318(2) 0.0422(14) Uani 1.000
C235 0.4656(3) 0.1065(2) 0.2792(2) 0.0385(12) Uani 1.000
C236 0.5071(3) 0.1811(2) 0.30508(19) 0.0336(11) Uani 1.000
P3 0.34617(8) 0.14739(6) 0.02930(5) 0.0276(3) Uani 1.000
C311 0.2978(3) 0.2496(2) 0.07724(17) 0.0254(10) Uani 1.000
C312 0.1854(3) 0.2975(2) 0.07427(18) 0.0303(11) Uani 1.000
C313 0.1581(3) 0.3741(2) 0.11219(19) 0.0344(11) Uani 1.000
C314 0.2412(3) 0.4050(2) 0.15313(19) 0.0362(11) Uani 1.000
C315 0.3527(3) 0.3581(2) 0.1564(2) 0.0401(12) Uani 1.000
C316 0.3816(3) 0.2809(2) 0.11893(18) 0.0336(11) Uani 1.000
C321 0.2333(3) 0.1471(2) -0.03744(17) 0.0266(10) Uani 1.000
C322 0.1174(3) 0.1119(2) -0.01866(18) 0.0304(10) Uani 1.000
C323 0.0395(3) 0.1145(2) -0.07408(19) 0.0350(12) Uani 1.000
C324 0.0772(3) 0.1513(2) -0.14832(19) 0.0371(12) Uani 1.000
C325 0.1917(3) 0.1867(2) -0.16718(19) 0.0391(11) Uani 1.000
C326 0.2702(3) 0.1844(2) -0.11266(18) 0.0331(11) Uani 1.000
C331 0.2917(3) 0.0595(2) 0.10470(17) 0.0256(10) Uani 1.000
C332 0.1955(3) 0.0713(2) 0.16549(18) 0.0341(11) Uani 1.000
C333 0.1580(3) 0.0007(2) 0.21899(19) 0.0388(11) Uani 1.000
C334 0.2170(3) -0.0825(2) 0.2126(2) 0.0391(12) Uani 1.000
C335 0.3136(3) -0.0952(2) 0.1531(2) 0.0387(11) Uani 1.000
C336 0.3513(3) -0.0247(2) 0.09965(18) 0.0306(11) Uani 1.000
P4 0.85118(8) 0.33038(6) 0.01680(5) 0.0290(3) Uani 1.000
C411 0.7396(3) 0.3508(2) -0.05084(17) 0.0259(10) Uani 1.000
C412 0.6194(3) 0.3866(2) -0.03159(19) 0.0343(11) Uani 1.000
C413 0.5410(3) 0.4008(2) -0.0864(2) 0.0404(11) Uani 1.000
C414 0.5831(3) 0.3798(2) -0.1616(2) 0.0387(12) Uani 1.000
C415 0.7017(3) 0.3439(2) -0.18119(19) 0.0343(11) Uani 1.000
C416 0.7798(3) 0.3299(2) -0.12647(17) 0.0302(10) Uani 1.000
C421 0.8035(3) 0.2248(2) 0.07020(17) 0.0282(10) Uani 1.000
C422 0.7146(3) 0.1725(2) 0.05234(19) 0.0338(11) Uani 1.000
C423 0.6884(3) 0.0915(2) 0.0940(2) 0.0403(12) Uani 1.000
C424 0.7503(3) 0.0615(2) 0.1545(2) 0.0422(12) Uani 1.000
C425 0.8391(3) 0.1127(3) 0.1731(2) 0.0462(14) Uani 1.000
C426 0.8660(3) 0.1930(3) 0.1311(2) 0.0423(12) Uani 1.000
C431 0.7947(3) 0.4110(2) 0.08830(17) 0.0271(10) Uani 1.000
C432 0.7185(3) 0.3915(3) 0.15841(19) 0.0404(12) Uani 1.000
C433 0.6846(4) 0.4578(3) 0.2084(2) 0.0534(14) Uani 1.000
C434 0.7251(4) 0.5419(3) 0.1898(2) 0.0524(17) Uani 1.000
C435 0.7999(4) 0.5621(3) 0.1210(2) 0.0497(14) Uani 1.000
C436 0.8355(3) 0.4971(2) 0.0705(2) 0.0384(12) Uani 1.000
H112 0.07810 0.37320 0.49710 0.0330 Uiso 1.000
H113 0.14050 0.49960 0.54360 0.0400 Uiso 1.000
H114 0.11730 0.51210 0.67630 0.0430 Uiso 1.000
H115 0.02870 0.39820 0.76280 0.0400 Uiso 1.000
H116 -0.03850 0.27350 0.71700 0.0340 Uiso 1.000
H122 0.20320 0.20090 0.62180 0.0300 Uiso 1.000
H123 0.34460 0.08520 0.65030 0.0360 Uiso 1.000
H124 0.30160 -0.06200 0.64080 0.0350 Uiso 1.000
H125 0.11640 -0.09390 0.60250 0.0380 Uiso 1.000
H126 -0.02850 0.02080 0.57760 0.0310 Uiso 1.000
H132 0.15600 0.15110 0.44940 0.0320 Uiso 1.000
H133 0.18970 0.17240 0.31430 0.0370 Uiso 1.000
H134 0.04650 0.25590 0.25010 0.0400 Uiso 1.000
H135 -0.13230 0.32030 0.32010 0.0390 Uiso 1.000
H136 -0.16440 0.30200 0.45500 0.0320 Uiso 1.000
H212 0.35490 0.34800 0.53740 0.0320 Uiso 1.000
H213 0.32520 0.32560 0.67160 0.0380 Uiso 1.000
H214 0.47050 0.24020 0.73430 0.0440 Uiso 1.000
H215 0.64700 0.17700 0.66150 0.0420 Uiso 1.000
H216 0.67790 0.19970 0.52690 0.0350 Uiso 1.000
H222 0.30820 0.30190 0.36040 0.0310 Uiso 1.000
H223 0.16040 0.41690 0.34030 0.0330 Uiso 1.000
H224 0.19470 0.56220 0.36200 0.0340 Uiso 1.000
H225 0.37960 0.59370 0.40090 0.0400 Uiso 1.000
H226 0.53080 0.48060 0.41700 0.0330 Uiso 1.000
H232 0.42790 0.13090 0.49010 0.0350 Uiso 1.000
H233 0.36430 0.00390 0.44640 0.0440 Uiso 1.000
H234 0.38580 -0.01140 0.31420 0.0510 Uiso 1.000
H235 0.47320 0.10080 0.22530 0.0460 Uiso 1.000
H236 0.54510 0.22570 0.26850 0.0400 Uiso 1.000
H312 0.12720 0.27740 0.04600 0.0360 Uiso 1.000
H313 0.08070 0.40610 0.11010 0.0410 Uiso 1.000
H314 0.22170 0.45800 0.17880 0.0430 Uiso 1.000
H315 0.41050 0.37890 0.18460 0.0480 Uiso 1.000
H316 0.45890 0.24910 0.12160 0.0400 Uiso 1.000
H322 0.09080 0.08590 0.03230 0.0360 Uiso 1.000
H323 -0.04030 0.09060 -0.06050 0.0420 Uiso 1.000
H324 0.02440 0.15220 -0.18620 0.0440 Uiso 1.000
H325 0.21740 0.21310 -0.21820 0.0470 Uiso 1.000
H326 0.34970 0.20850 -0.12670 0.0400 Uiso 1.000
H332 0.15470 0.12860 0.17060 0.0410 Uiso 1.000
H333 0.09140 0.00970 0.26010 0.0460 Uiso 1.000
H334 0.19110 -0.13100 0.24910 0.0470 Uiso 1.000
H335 0.35460 -0.15250 0.14860 0.0470 Uiso 1.000
H336 0.41870 -0.03400 0.05910 0.0370 Uiso 1.000
H412 0.59060 0.40160 0.01980 0.0410 Uiso 1.000
H413 0.45860 0.42480 -0.07250 0.0490 Uiso 1.000
H414 0.53000 0.39010 -0.19950 0.0460 Uiso 1.000
H415 0.73010 0.32870 -0.23260 0.0410 Uiso 1.000
H416 0.86200 0.30570 -0.14070 0.0360 Uiso 1.000
H422 0.67100 0.19250 0.01090 0.0410 Uiso 1.000
H423 0.62730 0.05640 0.08080 0.0480 Uiso 1.000
H424 0.73180 0.00590 0.18310 0.0510 Uiso 1.000
H425 0.88180 0.09260 0.21490 0.0550 Uiso 1.000
H426 0.92820 0.22740 0.14390 0.0500 Uiso 1.000
H432 0.68980 0.33310 0.17210 0.0490 Uiso 1.000
H433 0.63220 0.44440 0.25640 0.0640 Uiso 1.000
H434 0.70120 0.58650 0.22490 0.0630 Uiso 1.000
H435 0.82740 0.62100 0.10790 0.0600 Uiso 1.000
H436 0.88850 0.51130 0.02290 0.0460 Uiso 1.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 C111 . . 1.832(3) no
P1 C121 . . 1.829(3) no
P1 C131 . . 1.835(3) no
P2 C221 . . 1.830(3) no
P2 C231 . . 1.833(3) no
P2 C211 . . 1.834(3) no
P3 C321 . . 1.839(3) no
P3 C331 . . 1.836(3) no
P3 C311 . . 1.831(3) no
P4 C421 . . 1.828(3) no
P4 C431 . . 1.837(3) no
P4 C411 . . 1.832(3) no
C111 C112 . . 1.388(4) no
C111 C116 . . 1.395(4) no
C112 C113 . . 1.385(4) no
C113 C114 . . 1.380(5) no
C114 C115 . . 1.377(5) no
C115 C116 . . 1.381(4) no
C121 C126 . . 1.397(4) no
C121 C122 . . 1.389(5) no
C122 C123 . . 1.383(4) no
C123 C124 . . 1.375(4) no
C124 C125 . . 1.380(5) no
C125 C126 . . 1.380(4) no
C131 C136 . . 1.391(4) no
C131 C132 . . 1.388(4) no
C132 C133 . . 1.392(4) no
C133 C134 . . 1.368(5) no
C134 C135 . . 1.384(5) no
C135 C136 . . 1.385(5) no
C112 H112 . . 0.9507 no
C113 H113 . . 0.9504 no
C114 H114 . . 0.9498 no
C115 H115 . . 0.9494 no
C116 H116 . . 0.9495 no
C122 H122 . . 0.9501 no
C123 H123 . . 0.9505 no
C124 H124 . . 0.9500 no
C125 H125 . . 0.9501 no
C126 H126 . . 0.9503 no
C132 H132 . . 0.9498 no
C133 H133 . . 0.9495 no
C134 H134 . . 0.9493 no
C135 H135 . . 0.9508 no
C136 H136 . . 0.9501 no
C211 C216 . . 1.393(5) no
C211 C212 . . 1.386(4) no
C212 C213 . . 1.381(4) no
C213 C214 . . 1.380(5) no
C214 C215 . . 1.380(5) no
C215 C216 . . 1.384(5) no
C221 C226 . . 1.401(4) no
C221 C222 . . 1.382(5) no
C222 C223 . . 1.389(4) no
C223 C224 . . 1.371(4) no
C224 C225 . . 1.382(5) no
C225 C226 . . 1.379(4) no
C231 C236 . . 1.397(4) no
C231 C232 . . 1.392(4) no
C232 C233 . . 1.377(4) no
C233 C234 . . 1.381(5) no
C234 C235 . . 1.378(5) no
C235 C236 . . 1.382(4) no
C212 H212 . . 0.9500 no
C213 H213 . . 0.9506 no
C214 H214 . . 0.9496 no
C215 H215 . . 0.9501 no
C216 H216 . . 0.9495 no
C222 H222 . . 0.9503 no
C223 H223 . . 0.9502 no
C224 H224 . . 0.9499 no
C225 H225 . . 0.9504 no
C226 H226 . . 0.9494 no
C232 H232 . . 0.9499 no
C233 H233 . . 0.9492 no
C234 H234 . . 0.9497 no
C235 H235 . . 0.9489 no
C236 H236 . . 0.9502 no
C311 C312 . . 1.389(5) no
C311 C316 . . 1.395(5) no
C312 C313 . . 1.379(4) no
C313 C314 . . 1.378(5) no
C314 C315 . . 1.375(5) no
C315 C316 . . 1.384(4) no
C321 C326 . . 1.392(4) no
C321 C322 . . 1.383(5) no
C322 C323 . . 1.393(5) no
C323 C324 . . 1.376(5) no
C324 C325 . . 1.371(5) no
C325 C326 . . 1.385(5) no
C331 C336 . . 1.391(4) no
C331 C332 . . 1.385(4) no
C332 C333 . . 1.386(4) no
C333 C334 . . 1.377(4) no
C334 C335 . . 1.375(5) no
C335 C336 . . 1.385(4) no
C312 H312 . . 0.9504 no
C313 H313 . . 0.9500 no
C314 H314 . . 0.9494 no
C315 H315 . . 0.9506 no
C316 H316 . . 0.9492 no
C322 H322 . . 0.9495 no
C323 H323 . . 0.9510 no
C324 H324 . . 0.9495 no
C325 H325 . . 0.9508 no
C326 H326 . . 0.9498 no
C332 H332 . . 0.9500 no
C333 H333 . . 0.9498 no
C334 H334 . . 0.9500 no
C335 H335 . . 0.9498 no
C336 H336 . . 0.9498 no
C411 C412 . . 1.388(5) no
C411 C416 . . 1.389(4) no
C412 C413 . . 1.385(5) no
C413 C414 . . 1.385(5) no
C414 C415 . . 1.374(5) no
C415 C416 . . 1.381(5) no
C421 C422 . . 1.384(5) no
C421 C426 . . 1.394(5) no
C422 C423 . . 1.383(4) no
C423 C424 . . 1.378(5) no
C424 C425 . . 1.378(5) no
C425 C426 . . 1.378(6) no
C431 C432 . . 1.386(4) no
C431 C436 . . 1.390(4) no
C432 C433 . . 1.385(6) no
C433 C434 . . 1.362(6) no
C434 C435 . . 1.363(5) no
C435 C436 . . 1.379(5) no
C412 H412 . . 0.9496 no
C413 H413 . . 0.9502 no
C414 H414 . . 0.9494 no
C415 H415 . . 0.9502 no
C416 H416 . . 0.9501 no
C422 H422 . . 0.9499 no
C423 H423 . . 0.9497 no
C424 H424 . . 0.9502 no
C425 H425 . . 0.9495 no
C426 H426 . . 0.9497 no
C432 H432 . . 0.9494 no
C433 H433 . . 0.9504 no
C434 H434 . . 0.9505 no
C435 H435 . . 0.9508 no
C436 H436 . . 0.9502 no