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The low-temperature structure of 4-methylpyridine-N-oxide was previously determined in symmetry P41 [Damay et al. (2006), Acta Cryst. B62, 627-633]. Using a recently published symmetry-determination method it was found that the true symmetry of the structure is P41212. The structure was refined in the new space group using X-ray and neutron data. The previously published structure is close to the newly refined structure, but the new structure is in agreement with the results of rotational tunneling spectroscopy, and, in contrast to the structure in symmetry P41, does not require a twofold degeneracy of the tunneling bands.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768109042608/bk5090sup1.cif
Contains datablocks global, C5H4NOCH3

CCDC reference: 760278

Computing details top

Program(s) used to refine structure: FULLPROF.

4-methylpyridine-N-oxide top
Crystal data top
C5D4NO·(CD3)V = 4670.52 (13) Å3
Mr = 116Z = 32
Tetragonal, P41212Melting point: 463 K
Hall symbol: P 4abw 2nwConstant Wavelength Neutron Diffraction radiation, λ = 1.225300 Å
a = 15.4073 (2) ÅT = 10 K
c = 19.6748 (3) Åcylinder, 8 × 8 mm
Data collection top
3T2
diffractometer
Scan method: step
Specimen mounting: vanadium2θmin = 0.044°, 2θmax = 125.406°, 2θstep = 0.050°
Data collection mode: transmission
Refinement top
Rp = 0.033Profile function: Pseudo-voigt profile corresponding to function number 7 in FullProf Microstrain broadening (strain model = 4) with following coefficients S_400 S_004 S_220 S_202 0.000987 -0.000925 0.029328 0.005759
Rwp = 0.04138 parameters
Rexp = 0.0140 restraints
2510 data pointsBackground function: 20 background points manually selected 8.350 181.436 11.250 176.462 13.350 181.951 15.600 178.406 22.500 195.004 22.700 167.342 26.400 175.102 35.100 181.392 36.350 189.902 44.950 183.420 45.200 188.148 51.100 187.249 54.650 179.516 62.000 202.529 83.350 215.464 87.300 206.855 93.600 201.973 97.850 203.436 97.950 204.573 102.400 203.806 109.900 200.954 112.250 190.145 117.100 170.538 120.250 262.667 122.750 255.667
Special details top

Refinement. The four crystallographically independent molecules are labeled PI, PJ, PK and PL for the rigid part (excluding the H atoms of the methyl groups), and MI, MJ, MK and ML for atoms defining the methyl group. Non-hydrogen atoms within the molecule are labeled from 1 to 8 so that 1 is nitrogen, 2 is oxygen, 3 through 6 are ring carbon atoms with H atoms attached, 7 is the ring carbon with methyl group attached, and 8 is the carbon of the methyl group. Ring H atoms are labeled 9 through 12, H atoms of the methyl group are labeled Mx2 through Mx4, with x=I,J,K or L. The molecules without the methyl groups were refined as rigid bodies. Methyl groups were refined separately to allow for a free rotation around the C—C bond. To keep the axis of the methyl group along the C—C bond, one dummy atom with zero occupancy was defined as part of the methyl group (named MI1 through ML1), and restrained to have the same position as the the ring atoms PI7 through PL7. All atoms were part of rigid bodies. In such case no standard uncertainties for individual parameters of the atoms are available in FullProf.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
PI10.906601.091540.931350.00329*
PI20.912601.083790.863340.00750*
PI30.875691.024790.967910.00408*
PI40.931741.165820.961090.00408*
PI50.869331.032621.038690.00408*
PI60.925591.174101.031850.00408*
PI70.894151.107601.072370.00408*
PI80.887561.116111.147070.01141*
PI90.857000.967850.940480.01830*
PI100.955661.215940.928490.01830*
PI110.843820.976571.066060.01830*
PI120.946851.235721.053530.01830*
MI10.894261.106121.072470.00000*0.00000
MI20.868101.060071.171300.03350*
MI30.943981.130511.170480.03350*
MI40.845351.160521.163050.03350*
PJ10.912411.344001.190700.00329*
PJ20.913311.336741.122500.00750*
PJ30.836011.344801.223500.00408*
PJ40.987921.350311.224380.00408*
PJ50.834821.352341.294470.00408*
PJ60.987221.357851.295350.00408*
PJ70.910531.359061.332120.00408*
PJ80.909541.367041.407020.01141*
PJ90.778741.339401.193080.01830*
PJ101.045991.349121.194620.01830*
PJ110.771121.352601.318700.01830*
PJ121.050271.362731.320310.01830*
MJ10.910451.359551.332090.00000*0.00000
MJ20.904341.310411.431990.03350*
MJ30.963181.395351.426930.03350*
MJ40.859991.403601.425550.03350*
PK10.901271.346091.806570.00329*
PK20.901981.340471.874870.00750*
PK30.907541.273271.769430.00408*
PK40.894331.424391.777140.00408*
PK50.906771.278871.698350.00408*
PK60.893451.430471.706080.00408*
PK70.899801.357741.664960.00408*
PK80.899011.363911.589950.01141*
PK90.912871.213421.796640.01830*
PK100.889681.479281.810210.01830*
PK110.911971.217851.670510.01830*
PK120.887691.495541.684680.01830*
MK10.901651.358481.665010.00000*0.00000
MK20.897011.306851.565800.03350*
MK30.850791.399281.570760.03350*
MK40.954131.393051.569790.03350*
PL10.653931.339331.434730.00329*
PL20.653191.342281.366320.00750*
PL30.685381.268581.466020.00408*
PL40.623231.407211.470100.00408*
PL50.686201.265271.537200.00408*
PL60.623911.404371.541290.00408*
PL70.655471.333221.576560.00408*
PL80.656291.329981.651680.01141*
PL90.708651.217261.434300.01830*
PL100.599341.461151.441470.01830*
PL110.712421.206381.560160.01830*
PL120.598231.461141.567650.01830*
ML10.656801.334571.576570.00000*0.00000
ML20.643921.388511.674560.03350*0.00000
ML30.614481.289301.672130.03350*
ML40.715161.313451.672100.03350*
Bond lengths (Å) top
PI1—PI21.3465 (5)PJ5—PJ12.3693 (6)
PI1—PI31.3423 (3)PJ5—PJ23.6011 (11)
PI1—PI3i4.2784 (8)PJ5—PJ31.4012 (5)
PI1—PI41.3424 (3)PJ5—PJ3ii4.0255 (7)
PI1—PI52.3693 (7)PJ5—PJ42.7325 (6)
PI1—PI5i3.9798 (8)PJ5—PJ62.3496 (6)
PI1—PI62.3692 (6)PJ5—PJ71.3856 (3)
PI1—PI72.7921 (10)PJ5—PJ82.5060 (7)
PI1—PI7i4.3411 (8)PJ5—PJ92.1830 (7)
PI1—PI84.2712 (15)PJ5—PJ9ii3.3681 (6)
PI1—PI92.0610 (5)PJ5—PJ103.8010 (8)
PI1—PI102.0611 (5)PJ5—PJ111.0911 (2)
PI1—PI113.3313 (8)PJ5—PJ11ii4.1127 (7)
PI1—PI11i3.9663 (10)PJ5—PJ123.3620 (9)
PI1—PI123.3313 (7)PJ5—MJ11.3849 (3)
PI1—MI12.7920 (10)PJ5—MJ22.9808 (9)
PI1—MI1i4.3237 (8)PJ5—MJ2viii4.3695 (9)
PI1—MJ2ii4.2910 (9)PJ5—MJ33.3380 (8)
PI1—PK2iii3.9937 (10)PJ5—MJ3viii3.7811 (8)
PI1—PK3iii4.2413 (10)PJ5—MJ42.7249 (9)
PI1—PK5ii3.8312 (8)PJ5—PK8viii3.9596 (10)
PI1—PK8ii4.1913 (11)PJ5—MK2viii3.9084 (10)
PI1—PK9iii3.2496 (8)PJ5—MK4viii3.1534 (7)
PI1—PK11ii2.7741 (6)PJ5—PL13.9272 (9)
PI1—MK2ii3.2939 (9)PJ5—PL23.1390 (7)
PI1—PL2iv4.0592 (9)PJ5—PL2ii4.1786 (10)
PI1—PL4iv4.1419 (9)PJ5—PL34.2847 (10)
PI1—PL5ii4.3728 (8)PJ5—PL93.9597 (8)
PI1—PL6v4.0404 (9)PJ6—PI8ii4.2561 (9)
PI1—PL8v4.2199 (10)PJ6—PI11ii4.1714 (9)
PI1—PL10iv3.1438 (7)PJ6—MI2ii3.6167 (9)
PI1—PL11ii3.4901 (7)PJ6—MI34.3299 (9)
PI1—PL12v3.0277 (7)PJ6—MI4ii3.9564 (7)
PI1—ML2v3.2610 (8)PJ6—PJ12.3692 (7)
PI2—PI11.3465 (5)PJ6—PJ1x3.9556 (9)
PI2—PI32.3200 (7)PJ6—PJ23.6011 (11)
PI2—PI42.3201 (6)PJ6—PJ2x3.2234 (6)
PI2—PI53.6011 (12)PJ6—PJ32.7324 (6)
PI2—PI5i4.2488 (8)PJ6—PJ3x4.3700 (11)
PI2—PI63.6011 (11)PJ6—PJ41.4011 (5)
PI2—PI74.1387 (15)PJ6—PJ52.3496 (6)
PI2—PI7i4.3776 (7)PJ6—PJ71.3855 (3)
PI2—PI8i4.3605 (8)PJ6—PJ82.5059 (7)
PI2—PI92.4956 (5)PJ6—PJ93.8009 (8)
PI2—PI102.4957 (5)PJ6—PJ9x4.1315 (9)
PI2—PI11i4.0707 (9)PJ6—PJ102.1830 (6)
PI2—MI14.1386 (15)PJ6—PJ113.3620 (9)
PI2—MI1i4.3603 (7)PJ6—PJ121.0911 (2)
PI2—MI2i4.0829 (8)PJ6—MJ11.3864 (3)
PI2—MI3i4.0441 (8)PJ6—MJ23.0646 (9)
PI2—PK1iii4.1964 (10)PJ6—MJ32.6782 (9)
PI2—PK2iii3.9646 (10)PJ6—MJ3viii3.8775 (7)
PI2—PK3iii3.4558 (7)PJ6—MJ43.3017 (8)
PI2—PK3ii3.8785 (8)PJ6—PK2v4.3314 (10)
PI2—PK5ii3.1932 (7)PJ6—PK8viii4.2910 (9)
PI2—PK7ii4.2098 (11)PJ6—MK4viii3.2754 (7)
PI2—PK8ii4.3663 (11)PJ6—PL1vii3.9975 (7)
PI2—PK9iii2.3898 (5)PJ6—PL2vii4.3665 (7)
PI2—PK9ii3.6986 (10)PJ6—PL3vii3.6285 (7)
PI2—PK11iii4.3197 (12)PJ6—PL5vii3.9541 (7)
PI2—PK11ii2.1183 (5)PJ6—PL9vii3.6247 (8)
PI2—MK1ii4.2196 (11)PJ6—PL11vii4.1626 (8)
PI2—MK2ii3.6692 (8)PJ7—PI7ii4.3392 (10)
PI2—PL1iv4.0164 (9)PJ7—PI8ii3.8437 (10)
PI2—PL2iv3.8773 (9)PJ7—PI11ii4.0999 (7)
PI2—PL4v4.0024 (9)PJ7—MI1ii4.3385 (10)
PI2—PL4iv3.2251 (7)PJ7—MI2ii3.5297 (9)
PI2—PL6v3.2162 (7)PJ7—MI4ii3.3356 (8)
PI2—PL6iv4.1489 (9)PJ7—PJ12.7922 (10)
PI2—PL7v4.1328 (10)PJ7—PJ24.1387 (15)
PI2—PL8v4.1889 (10)PJ7—PJ2x4.0610 (10)
PI2—PL10v3.9084 (11)PJ7—PJ32.4359 (7)
PI2—PL10iv2.1833 (5)PJ7—PJ42.4358 (7)
PI2—PL11ii3.9350 (7)PJ7—PJ51.3856 (3)
PI2—PL12v2.1545 (5)PJ7—PJ61.3855 (3)
PI2—PL12iv4.0347 (11)PJ7—PJ81.4788 (5)
PI2—ML1v4.1186 (10)PJ7—PJ93.4202 (8)
PI2—ML2v3.4204 (7)PJ7—PJ103.4202 (8)
PI3—PI11.3423 (3)PJ7—PJ112.1663 (6)
PI3—PI1i4.2784 (8)PJ7—PJ122.1662 (6)
PI3—PI22.3200 (7)PJ7—MJ22.1052 (7)
PI3—PI3i3.4855 (6)PJ7—MJ32.1095 (6)
PI3—PI42.3420 (5)PJ7—MJ3viii4.1083 (9)
PI3—PI51.4012 (5)PJ7—MJ42.1110 (6)
PI3—PI5i3.4058 (6)PJ7—PK7viii4.1378 (9)
PI3—PI62.7323 (5)PJ7—PK8viii3.7992 (10)
PI3—PI72.4357 (6)PJ7—MK1viii4.1104 (9)
PI3—PI7i4.1769 (8)PJ7—MK2viii4.0963 (9)
PI3—PI83.7997 (12)PJ7—MK4viii2.9009 (7)
PI3—PI91.0695 (2)PJ7—PL24.0299 (10)
PI3—PI9i3.4566 (6)PJ7—PL94.2999 (7)
PI3—PI103.2853 (7)PJ8—PI5ii3.8984 (9)
PI3—PI112.1265 (6)PJ8—PI7ii4.0532 (10)
PI3—PI11i3.2614 (6)PJ8—PI8ii4.0836 (10)
PI3—PI123.8211 (8)PJ8—PI11ii3.7301 (8)
PI3—MI12.4257 (6)PJ8—MI1ii4.0533 (10)
PI3—MI1i4.1569 (8)PJ8—MI2ii3.9647 (9)
PI3—MI24.0401 (14)PJ8—MI4ii3.7113 (8)
PI3—MI44.3968 (12)PJ8—PJ14.2710 (15)
PI3—PJ5iv4.1998 (8)PJ8—PJ1x3.9175 (10)
PI3—PJ9iv4.1093 (7)PJ8—PJ2x4.0312 (10)
PI3—PJ11iv3.5600 (6)PJ8—PJ33.7997 (12)
PI3—MJ2ii3.6458 (7)PJ8—PJ3x4.0330 (9)
PI3—PK5ii4.1813 (10)PJ8—PJ43.7996 (12)
PI3—PK8ii4.0376 (9)PJ8—PJ4x4.3492 (9)
PI3—PK11ii3.2316 (8)PJ8—PJ52.5060 (7)
PI3—MK2ii3.1307 (7)PJ8—PJ62.5059 (7)
PI3—MK4ii4.2190 (11)PJ8—PJ71.4788 (5)
PI3—PL1iv4.1704 (9)PJ8—PJ9x4.1613 (9)
PI3—PL2vi4.0386 (9)PJ8—PJ112.7599 (6)
PI3—PL2iv3.2941 (7)PJ8—PJ122.7597 (6)
PI3—PL4iv4.1189 (12)PJ8—MJ11.4788 (5)
PI3—PL10iv3.3079 (11)PJ8—MJ21.0045 (2)
PI3—PL11ii4.2775 (10)PJ8—MJ31.0132 (1)
PI3—PL12v4.0423 (9)PJ8—MJ41.0164 (1)
PI3—ML2v4.1587 (9)PJ8—PK4viii4.3767 (9)
PI4—PI11.3424 (3)PJ8—PK5viii4.1060 (8)
PI4—PI22.3201 (6)PJ8—PK6viii3.8279 (9)
PI4—PI32.3420 (5)PJ8—PK7viii3.6832 (9)
PI4—PI52.7326 (5)PJ8—PK83.6031 (13)
PI4—PI61.4012 (5)PJ8—PK8viii3.9023 (9)
PI4—PI72.4359 (7)PJ8—PK12viii4.0413 (9)
PI4—PI83.7999 (13)PJ8—MK1viii3.6530 (9)
PI4—PI93.2854 (7)PJ8—MK23.2644 (11)
PI4—PI101.0693 (2)PJ8—MK2viii4.3520 (8)
PI4—PI113.8213 (7)PJ8—MK33.3829 (11)
PI4—PI122.1264 (6)PJ8—MK43.2997 (11)
PI4—MI12.4457 (7)PJ8—MK4viii3.2560 (7)
PI4—MI34.1597 (15)PJ8—PL13.9986 (10)
PI4—MI44.1913 (13)PJ8—PL24.0480 (10)
PI4—PJ24.1353 (10)PJ8—PL33.9467 (8)
PI4—PK1iii4.1445 (9)PJ8—PL93.8979 (7)
PI4—PK2iii3.2138 (7)PJ9—PI3ix4.1093 (7)
PI4—PK3iii4.1351 (12)PJ9—PI5ix3.7677 (7)
PI4—PK4v4.3586 (8)PJ9—PI83.9327 (8)
PI4—PK6v4.1008 (8)PJ9—PI9xi3.8093 (10)
PI4—PK9iii3.3303 (11)PJ9—PI9ix3.6795 (7)
PI4—PK10v4.1927 (8)PJ9—PI11ix2.8398 (5)
PI4—PK11ii3.6677 (8)PJ9—PI124.0986 (8)
PI4—PK12v3.6347 (8)PJ9—MI34.1276 (8)
PI4—MK2ii3.8380 (9)PJ9—MI42.9997 (7)
PI4—PL3ii4.1034 (7)PJ9—MI4ii4.1220 (9)
PI4—PL5ii3.7964 (7)PJ9—PJ12.0612 (5)
PI4—PL6v4.2372 (10)PJ9—PJ22.4957 (5)
PI4—PL8v3.8556 (9)PJ9—PJ31.0694 (2)
PI4—PL8vii4.3890 (9)PJ9—PJ3ii3.6906 (6)
PI4—PL9ii3.6396 (6)PJ9—PJ43.2855 (8)
PI4—PL10iv4.3798 (9)PJ9—PJ52.1830 (7)
PI4—PL11ii2.8675 (5)PJ9—PJ5ii3.3681 (6)
PI4—PL12v3.4311 (9)PJ9—PJ63.8009 (8)
PI4—ML2v2.8810 (7)PJ9—PJ6viii4.1315 (9)
PI4—ML2vii4.0558 (8)PJ9—PJ73.4202 (8)
PI4—ML3vii3.6992 (8)PJ9—PJ8viii4.1613 (9)
PI4—ML4v4.0717 (10)PJ9—PJ9ii3.4122 (6)
PI5—PI12.3693 (7)PJ9—PJ104.1204 (11)
PI5—PI1i3.9798 (8)PJ9—PJ112.4826 (9)
PI5—PI23.6011 (12)PJ9—PJ11ii2.6548 (5)
PI5—PI2i4.2488 (8)PJ9—PJ12viii3.2247 (7)
PI5—PI31.4012 (5)PJ9—MJ13.4197 (8)
PI5—PI3i3.4058 (6)PJ9—MJ2viii3.9843 (10)
PI5—PI42.7326 (5)PJ9—MJ3viii3.5469 (7)
PI5—PI5i3.8700 (6)PJ9—PL1ii3.1053 (8)
PI5—PI62.3497 (5)PJ9—PL23.9193 (11)
PI5—PI71.3856 (3)PJ9—PL2ii2.2035 (5)
PI5—PI82.5061 (7)PJ9—PL3ii3.2366 (11)
PI5—PI92.1830 (6)PJ9—PL4ii4.3413 (10)
PI5—PI9i3.1294 (6)PJ9—PL9ii2.6139 (9)
PI5—PI103.8010 (7)PJ10—PI10x4.0310 (9)
PI5—PI111.0909 (2)PJ10—PI123.6182 (8)
PI5—PI11i3.9292 (7)PJ10—PI12x4.2626 (8)
PI5—PI123.3621 (8)PJ10—MI33.7470 (8)
PI5—MI11.3680 (3)PJ10—MI44.2878 (8)
PI5—MI22.6432 (9)PJ10—PJ12.0610 (5)
PI5—MI33.2126 (8)PJ10—PJ22.4957 (5)
PI5—MI43.1633 (7)PJ10—PJ2x4.0609 (11)
PI5—PJ3iv4.2942 (8)PJ10—PJ33.2854 (8)
PI5—PJ8ii3.8984 (9)PJ10—PJ41.0694 (2)
PI5—PJ9iv3.7677 (7)PJ10—PJ53.8010 (8)
PI5—PJ11iv4.1036 (7)PJ10—PJ62.1830 (6)
PI5—MJ2ii2.9908 (7)PJ10—PJ73.4202 (8)
PI5—MJ3ii4.1342 (10)PJ10—PJ94.1204 (11)
PI5—MK2ii3.5735 (7)PJ10—PJ122.4826 (9)
PI5—PL1vi4.0903 (9)PJ10—PJ12viii4.0444 (8)
PI5—PL2vi3.2714 (7)PJ10—MJ13.4208 (8)
PI5—PL2iv4.2452 (9)PJ10—MJ3viii3.7244 (7)
PI5—PL4vi4.3411 (11)PJ10—PK1v3.2844 (8)
PI5—PL9ii4.2371 (10)PJ10—PK2v2.3678 (4)
PI5—PL10vi3.8949 (9)PJ10—PK4v3.3987 (11)
PI6—PI12.3692 (6)PJ10—PK10v2.7450 (9)
PI6—PI23.6011 (11)PJ10—PL1vii4.1025 (7)
PI6—PI32.7323 (5)PJ10—PL3vii3.3154 (6)
PI6—PI41.4012 (5)PJ10—PL5vii2.8108 (5)
PI6—PI52.3497 (5)PJ10—PL6vii4.0953 (10)
PI6—PI71.3856 (3)PJ10—PL7vii3.3032 (7)
PI6—PI82.5061 (7)PJ10—PL8vii3.7540 (7)
PI6—PI93.8008 (8)PJ10—PL9vii3.6058 (7)
PI6—PI102.1830 (7)PJ10—PL11vii2.7047 (6)
PI6—PI113.3619 (7)PJ10—ML1vii3.3314 (7)
PI6—PI121.0911 (2)PJ10—ML3vii3.3073 (7)
PI6—MI11.4031 (3)PJ10—ML4vii4.2826 (7)
PI6—MI23.3762 (8)PJ11—PI3ix3.5600 (6)
PI6—MI32.8232 (9)PJ11—PI5ix4.1036 (7)
PI6—MI42.8697 (8)PJ11—PI8ii4.1429 (9)
PI6—PJ14.0818 (10)PJ11—PI9ix2.6612 (5)
PI6—PJ23.0815 (6)PJ11—PI11xi3.8190 (10)
PI6—MJ2ii3.8972 (9)PJ11—PI11ix3.7167 (8)
PI6—PK2iii4.0301 (9)PJ11—MI2ii4.2855 (8)
PI6—PK4v4.1066 (8)PJ11—MI4ii3.2465 (7)
PI6—PK6v4.3084 (8)PJ11—PJ13.3314 (8)
PI6—PK10v3.6731 (8)PJ11—PJ32.1265 (6)
PI6—PK12v3.9951 (8)PJ11—PJ3ii3.5105 (7)
PI6—MK2ii4.2091 (9)PJ11—PJ43.8213 (8)
PI6—PL3ii3.6931 (7)PJ11—PJ51.0911 (2)
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MI2—PJ7ii3.5297 (9)PK4—MJ3x3.8399 (8)
MI2—PJ8ii3.9647 (9)PK4—MJ4x3.8304 (8)
MI2—PJ11ii4.2855 (8)PK4—PK11.3424 (3)
MI2—PJ12ii3.9453 (9)PK4—PK22.3201 (6)
MI2—MJ1ii3.5374 (9)PK4—PK2viii4.1013 (9)
MI2—MJ2ii3.4634 (7)PK4—PK32.3421 (6)
MI2—PL1vi3.3373 (8)PK4—PK52.7325 (6)
MI2—PL2vi3.4820 (8)PK4—PK61.4013 (5)
MI2—PL3vi4.1745 (9)PK4—PK72.4357 (7)
MI2—PL4vi3.0431 (7)PK4—PK83.7996 (13)
MI2—PL6vi3.7310 (8)PK4—PK8x3.9439 (9)
MI2—PL6vii4.0467 (10)PK4—PK93.2854 (8)
MI2—PL9ii4.3294 (8)PK4—PK101.0694 (2)
MI2—PL10vi2.8714 (6)PK4—PK113.8212 (8)
MI2—PL12vi4.0366 (8)PK4—PK122.1263 (6)
MI2—PL12vii3.5673 (9)PK4—PK12x3.5785 (10)
MI3—PI2i4.0441 (8)PK4—MK12.4312 (7)
MI3—PI44.1597 (15)PK4—MK34.1337 (14)
MI3—PI53.2126 (8)PK4—MK3x3.4834 (8)
MI3—PI62.8232 (9)PK4—MK44.2101 (14)
MI3—PI72.1071 (6)PK4—MK4x3.4125 (8)
MI3—PI81.0084 (2)PK4—ML24.3891 (9)
MI3—PI8ii3.7176 (12)PK4—ML43.8488 (7)
MI3—PI113.4968 (6)PK5—PI1ii3.8312 (8)
MI3—PI122.8149 (7)PK5—PI2ii3.1932 (7)
MI3—MI12.1086 (6)PK5—PI3ii4.1813 (10)
MI3—MI21.5952 (3)PK5—PI9ii3.9465 (8)
MI3—MI2ii3.1136 (11)PK5—PJ8x4.1060 (8)
MI3—MI3ii3.5250 (10)PK5—MJ3x4.1877 (8)
MI3—MI41.5951 (4)PK5—MJ4x3.2093 (7)
MI3—MI4ii3.6685 (11)PK5—PK12.3692 (7)
MI3—PJ13.3488 (8)PK5—PK23.6011 (12)
MI3—PJ23.3482 (8)PK5—PK31.4012 (5)
MI3—PJ33.8414 (8)PK5—PK42.7325 (6)
MI3—PJ43.6126 (8)PK5—PK62.3496 (6)
MI3—PJ64.3299 (9)PK5—PK71.3855 (3)
MI3—PJ94.1276 (8)PK5—PK82.5059 (7)
MI3—PJ103.7470 (8)PK5—PK92.1830 (6)
MI3—PL1vii4.3353 (9)PK5—PK103.8009 (8)
MI3—PL4vi4.0691 (10)PK5—PK111.0910 (2)
MI3—PL4vii3.5496 (7)PK5—PK123.3620 (9)
MI3—PL5vii4.1472 (9)PK5—MK11.3932 (3)
MI3—PL6vii2.9223 (7)PK5—MK22.6475 (9)
MI3—PL7vii3.3065 (8)PK5—MK33.2384 (7)
MI3—PL8vii3.6175 (8)PK5—MK3x3.9947 (8)
MI3—PL9ii4.0697 (7)PK5—MK43.1662 (8)
MI3—PL10vi3.5751 (9)PK5—PL1x4.3681 (9)
MI3—PL10vii3.8860 (8)PK5—PL4x3.7613 (7)
MI3—PL12vii2.7742 (6)PK5—PL6x4.1846 (7)
MI3—ML1vii3.3233 (8)PK5—PL84.0443 (10)
MI3—ML2vii3.6155 (8)PK5—PL10x3.4366 (7)
MI3—ML3vii3.4274 (6)PK5—PL114.1959 (8)
MI4—PI34.3968 (12)PK5—PL12x4.1710 (7)
MI4—PI44.1913 (13)PK5—ML43.0440 (7)
MI4—PI53.1633 (7)PK6—PI4xiii4.1008 (8)
MI4—PI62.8697 (8)PK6—PI6xiii4.3084 (8)
MI4—PI72.1007 (5)PK6—PI10xiii3.2943 (6)
MI4—PI80.9949 (2)PK6—PI12xiii3.6269 (6)
MI4—PI8ii3.8546 (13)PK6—PJ2xiii4.1566 (10)
MI4—PI113.4168 (7)PK6—PJ8x3.8279 (9)
MI4—PI122.9036 (6)PK6—MJ3x3.3424 (8)
MI4—MI12.1086 (5)PK6—MJ4x3.3641 (8)
MI4—MI21.5951 (4)PK6—PK12.3693 (6)
MI4—MI2ii3.5972 (11)PK6—PK1viii3.9882 (9)
MI4—MI31.5951 (4)PK6—PK23.6012 (11)
MI4—MI3ii3.6685 (11)PK6—PK2viii3.1437 (6)
MI4—MI4ii3.4238 (12)PK6—PK32.7325 (6)
MI4—PJ13.0586 (7)PK6—PK41.4013 (5)
MI4—PJ1ii4.2489 (9)PK6—PK52.3496 (6)
MI4—PJ23.0173 (6)PK6—PK71.3855 (3)
MI4—PJ33.0816 (7)PK6—PK82.5059 (7)
MI4—PJ3ii3.6835 (8)PK6—PK93.8010 (8)
MI4—PJ43.8512 (7)PK6—PK102.1831 (7)
MI4—PJ4ii4.3845 (7)PK6—PK10viii4.2028 (9)
MI4—PJ53.9302 (8)PK6—PK113.3619 (8)
MI4—PJ5ii3.1592 (8)PK6—PK121.0909 (2)
MI4—PJ6ii3.9564 (7)PK6—MK11.3781 (3)
MI4—PJ7ii3.3356 (8)PK6—MK23.3538 (9)
MI4—PJ8ii3.7113 (8)PK6—MK32.7841 (9)
MI4—PJ92.9997 (7)PK6—MK3x4.0983 (8)
MI4—PJ9ii4.1220 (9)PK6—MK42.8977 (9)
MI4—PJ104.2878 (8)PK6—MK4x3.9948 (8)
MI4—PJ11ii3.2465 (7)PK6—PL84.1103 (9)
MI4—MJ1ii3.3423 (8)PK6—ML23.9475 (10)
MI4—MJ2ii3.2022 (6)PK6—ML43.3531 (6)
MI4—MJ4ii4.2250 (9)PK7—PI2ii4.2098 (11)
MI4—PL2ii4.1145 (7)PK7—PI10xiii4.0449 (7)
MI4—PL3ii3.8945 (7)PK7—PJ7x4.1378 (9)
MI4—PL9ii2.9431 (6)PK7—PJ8x3.6832 (9)
MI4—PL12vii4.3403 (9)PK7—MJ1x4.1310 (9)
PJ1—PI64.0818 (10)PK7—MJ3x3.5575 (8)
PJ1—PI74.3319 (9)PK7—MJ4x3.0364 (8)
PJ1—PI83.6348 (9)PK7—PK12.7920 (10)
PJ1—PI123.2168 (8)PK7—PK1viii4.3610 (9)
PJ1—MI14.3499 (9)PK7—PK24.1386 (15)
PJ1—MI2ii4.2697 (9)PK7—PK2viii3.8939 (9)
PJ1—MI33.3488 (8)PK7—PK32.4357 (6)
PJ1—MI43.0586 (7)PK7—PK42.4357 (7)
PJ1—MI4ii4.2489 (9)PK7—PK51.3855 (3)
PJ1—PJ21.3465 (5)PK7—PK61.3855 (3)
PJ1—PJ31.3424 (3)PK7—PK81.4789 (5)
PJ1—PJ41.3424 (3)PK7—PK93.4201 (8)
PJ1—PJ52.3693 (6)PK7—PK103.4202 (9)
PJ1—PJ62.3692 (7)PK7—PK112.1662 (6)
PJ1—PJ6viii3.9556 (9)PK7—PK122.1663 (5)
PJ1—PJ72.7922 (10)PK7—MK10.0307
PJ1—PJ84.2710 (15)PK7—MK22.1030 (6)
PJ1—PJ8viii3.9175 (10)PK7—MK32.1011 (6)
PJ1—PJ92.0612 (5)PK7—MK3x4.3578 (10)
PJ1—PJ102.0610 (5)PK7—MK42.1219 (6)
PJ1—PJ113.3314 (8)PK7—PL54.3794 (8)
PJ1—PJ123.3313 (8)PK7—PL74.1640 (9)
PJ1—PJ12viii2.9749 (7)PK7—PL83.7851 (10)
PJ1—MJ12.7923 (10)PK7—PL114.2455 (7)
PJ1—MJ2viii4.1873 (9)PK7—ML14.1435 (9)
PJ1—MJ3viii2.9947 (8)PK7—ML23.9753 (10)
PJ1—PK2v4.1197 (9)PK7—ML42.9288 (7)
PJ1—PK4v4.1568 (10)PK8—PI1ii4.1913 (11)
PJ1—PK10v3.1419 (8)PK8—PI2ii4.3663 (11)
PJ1—MK4viii4.0266 (8)PK8—PI3ii4.0376 (9)
PJ1—PL2ii4.0815 (10)PK8—PI9ii4.0188 (8)
PJ1—PL3ii4.1819 (9)PK8—PI10xiii4.3265 (7)
PJ1—PL9ii3.2707 (7)PK8—PJ5x3.9596 (10)
PJ1—ML3vii4.3404 (8)PK8—PJ6x4.2910 (9)
PJ2—PI44.1353 (10)PK8—PJ7x3.7992 (10)
PJ2—PI63.0815 (6)PK8—PJ83.6031 (13)
PJ2—PI73.6774 (9)PK8—PJ8x3.9023 (9)
PJ2—PI83.4563 (9)PK8—PJ11x4.1066 (9)
PJ2—PI104.2965 (12)PK8—MJ1x3.7915 (9)
PJ2—PI122.1286 (4)PK8—MJ23.2163 (11)
PJ2—MI13.6987 (9)PK8—MJ33.3911 (11)
PJ2—MI33.3482 (8)PK8—MJ3x3.9123 (7)
PJ2—MI43.0173 (6)PK8—MJ43.3463 (11)
PJ2—PJ11.3465 (5)PK8—MJ4x3.4769 (7)
PJ2—PJ32.3200 (6)PK8—PK14.2709 (15)
PJ2—PJ42.3201 (6)PK8—PK1viii3.7663 (9)
PJ2—PJ4viii4.0906 (9)PK8—PK2viii3.7810 (9)
PJ2—PJ53.6011 (11)PK8—PK33.7996 (12)
PJ2—PJ63.6011 (11)PK8—PK3viii4.2518 (8)
PJ2—PJ6viii3.2234 (6)PK8—PK43.7996 (13)
PJ2—PJ74.1387 (15)PK8—PK4viii3.9439 (9)
PJ2—PJ7viii4.0610 (10)PK8—PK52.5059 (7)
PJ2—PJ8viii4.0312 (10)PK8—PK62.5059 (7)
PJ2—PJ92.4957 (5)PK8—PK71.4789 (5)
PJ2—PJ102.4957 (5)PK8—PK10viii4.0355 (9)
PJ2—PJ10viii4.0609 (11)PK8—PK112.7597 (6)
PJ2—PJ12viii2.1661 (4)PK8—PK122.7599 (6)
PJ2—MJ14.1388 (15)PK8—MK11.4797 (5)
PJ2—MJ1viii4.0608 (10)PK8—MK20.9998 (2)
PJ2—MJ3viii3.2751 (8)PK8—MK30.9957 (2)
PJ2—PK1v4.0513 (9)PK8—MK41.0393 (2)
PJ2—PK2v3.9247 (10)PK8—PL34.3516 (8)
PJ2—PK4v3.2496 (6)PK8—PL53.7600 (8)
PJ2—PK6v4.1566 (10)PK8—PL64.3898 (11)
PJ2—PK10v2.2149 (4)PK8—PL73.7911 (10)
PJ2—PK12v4.0303 (12)PK8—PL83.9665 (9)
PJ2—PL1ii4.0546 (10)PK8—PL113.8077 (7)
PJ2—PL2ii3.9471 (10)PK8—ML13.7683 (10)
PJ2—PL3ii3.3170 (7)PK8—ML24.2850 (10)
PJ2—PL5ii4.1914 (10)PK8—ML43.3527 (7)
PJ2—PL9ii2.4052 (5)PK9—PI1xii3.2496 (8)
PJ2—PL11ii4.1097 (11)PK9—PI2xii2.3898 (5)
PJ2—ML3vii3.7615 (7)PK9—PI2ii3.6986 (10)
PJ3—PI5ix4.2942 (8)PK9—PI4xii3.3303 (11)
PJ3—PI83.9124 (9)PK9—PI10xii2.6768 (9)
PJ3—PI9ix3.9117 (7)PK9—MJ4x4.3326 (7)
PJ3—PI11ix3.5219 (6)PK9—PK12.0611 (5)
PJ3—PI124.1139 (10)PK9—PK22.4958 (5)
PJ3—MI2ii4.1961 (8)PK9—PK31.0694 (2)
PJ3—MI33.8414 (8)PK9—PK43.2854 (8)
PJ3—MI43.0816 (7)PK9—PK52.1830 (6)
PJ3—MI4ii3.6835 (8)PK9—PK63.8010 (8)
PJ3—PJ11.3424 (3)PK9—PK73.4201 (8)
PJ3—PJ22.3200 (6)PK9—PK104.1204 (11)
PJ3—PJ3ii4.0753 (7)PK9—PK112.4825 (9)
PJ3—PJ42.3421 (6)PK9—PK12x4.0714 (8)
PJ3—PJ51.4012 (5)PK9—MK13.4252 (8)
PJ3—PJ5ii4.0255 (7)PK9—MK3x3.6168 (7)
PJ3—PJ62.7324 (6)PK9—PL4x3.4472 (6)
PJ3—PJ6viii4.3700 (11)PK9—PL6x3.1372 (7)
PJ3—PJ72.4359 (7)PK9—PL7x4.0556 (10)
PJ3—PJ83.7997 (12)PK9—PL10x3.3374 (6)
PJ3—PJ8viii4.0330 (9)PK9—PL12x2.6624 (5)
PJ3—PJ91.0694 (2)PK9—ML1x4.0311 (10)
PJ3—PJ9ii3.6906 (6)PK9—ML2x4.1043 (8)
PJ3—PJ103.2854 (8)PK9—ML44.2022 (8)
PJ3—PJ112.1265 (6)PK10—PI4xiii4.1927 (8)
PJ3—PJ11ii3.5105 (7)PK10—PI6xiii3.6731 (8)
PJ3—PJ123.8212 (8)PK10—PI10xiii3.8583 (8)
PJ3—PJ12viii3.4449 (10)PK10—PI12xiii2.6343 (6)
PJ3—MJ12.4355 (7)PK10—PJ1xiii3.1419 (8)
PJ3—MJ24.2679 (14)PK10—PJ2xiii2.2149 (4)
PJ3—MJ2viii3.9700 (10)PK10—PJ3xiii4.3472 (10)
PJ3—MJ3viii3.2292 (7)PK10—PJ4xiii3.3251 (11)
PJ3—MJ44.0939 (14)PK10—PJ10xiii2.7450 (9)
PJ3—PK10v4.3472 (10)PK10—MJ3x4.2317 (9)
PJ3—MK2viii4.3959 (10)PK10—PK12.0611 (5)
PJ3—MK4viii3.7361 (8)PK10—PK22.4956 (5)
PJ3—PL1ii4.1219 (10)PK10—PK2viii4.1495 (12)
PJ3—PL23.9789 (9)PK10—PK33.2854 (8)
PJ3—PL2ii3.2664 (7)PK10—PK41.0694 (2)
PJ3—PL3ii4.0886 (12)PK10—PK53.8009 (8)
PJ3—PL9ii3.3152 (10)PK10—PK62.1831 (7)
PJ4—PI84.2101 (8)PK10—PK6x4.2028 (9)
PJ4—PI123.8492 (11)PK10—PK73.4202 (9)
PJ4—MI2ii4.0104 (8)PK10—PK8x4.0355 (9)
PJ4—MI33.6126 (8)PK10—PK94.1204 (11)
PJ4—MI43.8512 (7)PK10—PK122.4826 (9)
PJ4—MI4ii4.3845 (7)PK10—PK12x3.3340 (7)
PJ4—PJ11.3424 (3)PK10—MK13.4145 (9)
PJ4—PJ22.3201 (6)PK10—MK3x3.8124 (8)
PJ4—PJ2x4.0906 (9)PK10—MK4x3.3751 (9)
PJ4—PJ32.3421 (6)PK11—PI1ii2.7741 (6)
PJ4—PJ52.7325 (6)PK11—PI2xii4.3197 (12)
PJ4—PJ61.4011 (5)PK11—PI2ii2.1183 (5)
PJ4—PJ72.4358 (7)PK11—PI3ii3.2316 (8)
PJ4—PJ83.7996 (12)PK11—PI4ii3.6677 (8)
PJ4—PJ8viii4.3492 (9)PK11—PI9ii3.0866 (6)
PJ4—PJ93.2855 (8)PK11—PI10ii3.8502 (7)
PJ4—PJ101.0694 (2)PK11—PJ11x4.2241 (9)
PJ4—PJ113.8213 (8)PK11—MJ4x3.5889 (7)
PJ4—PJ122.1264 (6)PK11—PK13.3312 (8)
PJ4—PJ12viii3.9058 (9)PK11—PK32.1264 (6)
PJ4—MJ12.4363 (7)PK11—PK43.8212 (8)
PJ4—MJ24.3267 (14)PK11—PK51.0910 (2)
PJ4—MJ34.0630 (14)PK11—PK63.3619 (8)
PJ4—MJ3viii3.3411 (7)PK11—PK72.1662 (6)
PJ4—PK1v4.2494 (10)PK11—PK82.7597 (6)
PJ4—PK2v3.3849 (7)PK11—PK92.4825 (9)
PJ4—PK4v4.1647 (13)PK11—PK124.3038 (11)
PJ4—PK10v3.3251 (11)PK11—MK12.1752 (6)
PJ4—MK4viii3.8391 (7)PK11—MK22.4855 (6)
PJ4—PL1vii4.2751 (7)PK11—MK33.5432 (7)
PJ4—PL3vii3.7398 (7)PK11—MK43.4110 (7)
PJ4—PL5vii3.5434 (7)PK11—PL1x3.9662 (10)
PJ4—PL7vii3.9578 (7)PK11—PL2x4.0578 (9)
PJ4—PL9vii3.9847 (8)PK11—PL4x3.2922 (6)
PJ4—PL11vii3.6316 (9)PK11—PL6x3.9685 (7)
PJ4—ML1vii3.9861 (7)PK11—PL84.3174 (10)
PJ4—ML3vii4.0912 (8)PK11—PL10x2.7065 (5)
PJ5—PI3ix4.1998 (8)PK11—PL113.7680 (8)
PJ5—PI8ii3.9441 (9)PK11—PL12x3.9496 (8)
PJ5—PI9ix3.4626 (7)PK11—ML43.3712 (7)
PJ5—PI11ix3.9960 (7)PK12—PI4xiii3.6346 (8)
PJ5—MI2ii3.8225 (8)PK12—PI6xiii3.9951 (8)
PJ5—MI43.9302 (8)PL8—PL8xiv3.8804 (9)
PJ5—MI4ii3.1592 (8)
Symmetry codes: (i) y, x, z+2; (ii) y+2, x+2, z+5/2; (iii) x, y, z1; (iv) x+3/2, y1/2, z+9/4; (v) y+5/2, x+1/2, z3/4; (vi) y1/2, x+3/2, z1/4; (vii) x+1/2, y+5/2, z+11/4; (viii) y1/2, x+5/2, z1/4; (ix) x+3/2, y+1/2, z+9/4; (x) y+5/2, x+1/2, z+1/4; (xi) y+3/2, x+1/2, z+1/4; (xii) x, y, z+1; (xiii) y1/2, x+5/2, z+3/4; (xiv) y+2, x+2, z+7/2.
 

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