Cimetidine, C10H16N6S, form C: crystal structure and modelling of polytypes using the superspace approach
Authors:Arakcheeva, Alla; Pattison, Philip; Bauer-Brandl, Annette; Birkedale, Henrik; Chapuis, Gervais
Journal:Journal of Applied Crystallography 46 99-107 (2013)
DOI:https://doi.org/10.1107/S0021889812048133
B-IncStrDB ID: xBFrGHx3RoJ Entry date: 2022-01-20 Last revision: 2022-01-20
Supercell
Chemical data
Full Name: N-Cyano-N'-methyl-N''-[2-((4-methyl-5-imidazolyl)-methylthio)ethyl]guanidine [ Help ]
Common Name: Cimetidine [ Help ]
Formula moiety: C10 H16 N6 S1 [ Help ]
Structural Formula Sum: C10 H16 N6 S1 [ Help ]
Formula weight: 252.36 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Space group name (H-M): C 1 2/c 1 [ Help ]
Space group name (Hall): -C 2yc [ Help ]
Space group nb.: 15 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x,y,-z+1/2 |
| 3 | -x,-y,-z |
| 4 | x,-y,z+1/2 |
| 5 | x+1/2,y+1/2,z |
| 6 | -x+1/2,y+1/2,-z+1/2 |
| 7 | -x+1/2,-y+1/2,-z |
| 8 | x+1/2,-y+1/2,z+1/2 |
a: 82.904(10) Å [ Help ]
b: 4.8500(10) Å [ Help ]
c: 18.760(5) Å [ Help ]
α: 90 ° [ Help ]
β: 74.340(10) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 7263(3) Å3 [ Help ]
Z: 24 [ Help ]
Cell determination reflection Nb.: 15754 [ Help ]
θ(min) for cell determination: 2.75 ° [ Help ]
θ(max) for cell determination: 25.46 ° [ Help ]
Cell measurement temperature: 100 K [ Help ]
μ: 0.341 mm-1 [ Help ]
Absorption correction type: empirical [ Help ]
Refinement details
Total nb. of reflections: 4725 [ Help ]
Nb. of observed reflections: 3822 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0457 [ Help ]
wR(obs): 0.0582 [ Help ]
R(all): 0.0608 [ Help ]
wR(all): 0.0713 [ Help ]
S(all): 4.54 [ Help ]
S(obs): 4.15 [ Help ]
Nb. of reflections: 4668 [ Help ]
Nb. of parameters: 460 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 0 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Refinement of hydrogen atoms: constr [ Help ]
Δ/σ(max): 0.0046 [ Help ]
Δ/σ(mean): 0.0001 [ Help ]
Δρ(max): 0.40 e_Å-3 [ Help ]
Δρ(min): -0.41 e_Å-3 [ Help ]
Extinction method: none [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1a | S | 0.503019(10) | 0.05176(19) | 0.61024(5) | Uani | 0.0138(3) | 8 | 1 | d | . | . | . |
| N1a | N | 0.45295(3) | 0.1772(6) | 0.78800(16) | Uani | 0.0142(10) | 8 | 1 | d | . | . | . |
| C3a | C | 0.46708(4) | 0.3119(7) | 0.74755(19) | Uani | 0.0120(12) | 8 | 1 | d | . | . | . |
| N2a | N | 0.45888(4) | -0.0063(6) | 0.67547(16) | Uani | 0.0143(10) | 8 | 1 | d | . | . | . |
| C5a | C | 0.48484(4) | 0.2673(7) | 0.61338(18) | Uani | 0.0140(11) | 8 | 1 | d | . | . | . |
| C2a | C | 0.47058(4) | 0.1973(7) | 0.67842(19) | Uani | 0.0130(12) | 8 | 1 | d | . | . | . |
| C1a | C | 0.44866(4) | -0.0087(8) | 0.74282(20) | Uani | 0.0164(13) | 8 | 1 | d | . | . | . |
| N5a | N | 0.55565(4) | 0.5129(6) | 0.55095(16) | Uani | 0.0156(10) | 8 | 1 | d | . | . | . |
| N3a | N | 0.54751(3) | 0.2528(6) | 0.46456(16) | Uani | 0.0151(10) | 8 | 1 | d | . | . | . |
| C6a | C | 0.51809(4) | 0.2386(8) | 0.53785(18) | Uani | 0.0133(11) | 8 | 1 | d | . | . | . |
| C10a | C | 0.56450(4) | 0.7213(8) | 0.56566(19) | Uani | 0.0151(12) | 8 | 1 | d | . | . | . |
| C7a | C | 0.53519(4) | 0.1049(8) | 0.52267(19) | Uani | 0.0142(12) | 8 | 1 | d | . | . | . |
| C8a | C | 0.55690(4) | 0.4559(7) | 0.47886(19) | Uani | 0.0124(12) | 8 | 1 | d | . | . | . |
| C4a | C | 0.47599(4) | 0.5288(8) | 0.7794(2) | Uani | 0.0164(13) | 8 | 1 | d | . | . | . |
| N6a | N | 0.57153(4) | 0.9033(7) | 0.58504(16) | Uani | 0.0176(11) | 8 | 1 | d | . | . | . |
| N4a | N | 0.56680(3) | 0.5967(6) | 0.42323(16) | Uani | 0.0148(10) | 8 | 1 | d | . | . | . |
| C9a | C | 0.56919(4) | 0.5228(8) | 0.34649(19) | Uani | 0.0167(13) | 8 | 1 | d | . | . | . |
| H1c1a | H | 0.43918 | -0.129551 | 0.758089 | Uani | 0.0197 | 8 | 1 | d | . | . | . |
| H1n1a | H | 0.447748 | 0.206483 | 0.834237 | Uani | 0.017 | 8 | 1 | d | . | . | . |
| H1c4a | H | 0.483689 | 0.442399 | 0.802554 | Uani | 0.0197 | 8 | 1 | d | . | . | . |
| H2c4a | H | 0.482034 | 0.64831 | 0.7405 | Uani | 0.0197 | 8 | 1 | d | . | . | . |
| H3c4a | H | 0.467961 | 0.634615 | 0.815462 | Uani | 0.0197 | 8 | 1 | d | . | . | . |
| H1c5a | H | 0.481477 | 0.242764 | 0.568676 | Uani | 0.0168 | 8 | 1 | d | . | . | . |
| H2c5a | H | 0.487794 | 0.457715 | 0.616048 | Uani | 0.0168 | 8 | 1 | d | . | . | . |
| H1c6a | H | 0.514449 | 0.238117 | 0.493416 | Uani | 0.016 | 8 | 1 | d | . | . | . |
| H2c6a | H | 0.518782 | 0.426166 | 0.553137 | Uani | 0.016 | 8 | 1 | d | . | . | . |
| H1c7a | H | 0.53448 | -0.083029 | 0.507754 | Uani | 0.0171 | 8 | 1 | d | . | . | . |
| H2c7a | H | 0.538781 | 0.103749 | 0.567232 | Uani | 0.0171 | 8 | 1 | d | . | . | . |
| H1n3a | H | 0.548721 | 0.205472 | 0.418681 | Uani | 0.0182 | 8 | 1 | d | . | . | . |
| H1n4a | H | 0.572091 | 0.739837 | 0.433514 | Uani | 0.0178 | 8 | 1 | d | . | . | . |
| H2c9a | H | 0.573574 | 0.338888 | 0.338335 | Uani | 0.02 | 8 | 1 | d | . | . | . |
| H1c9a | H | 0.576925 | 0.649002 | 0.315576 | Uani | 0.02 | 8 | 1 | d | . | . | . |
| H3c9a | H | 0.558641 | 0.531512 | 0.334567 | Uani | 0.02 | 8 | 1 | d | . | . | . |
| S1b | S | 0.338982(11) | 0.09204(19) | 0.61518(5) | Uani | 0.0163(3) | 8 | 1 | d | . | . | . |
| N1b | N | 0.29041(4) | 0.1555(6) | 0.79823(16) | Uani | 0.0168(11) | 8 | 1 | d | . | . | . |
| C3b | C | 0.30389(4) | 0.3079(7) | 0.75956(19) | Uani | 0.0152(12) | 8 | 1 | d | . | . | . |
| N2b | N | 0.29538(4) | 0.0224(6) | 0.68163(16) | Uani | 0.0169(11) | 8 | 1 | d | . | . | . |
| C5b | C | 0.32082(4) | 0.3171(7) | 0.62429(19) | Uani | 0.0155(12) | 8 | 1 | d | . | . | . |
| C2b | C | 0.30688(4) | 0.2243(7) | 0.68787(19) | Uani | 0.0140(12) | 8 | 1 | d | . | . | . |
| C1b | C | 0.28580(5) | -0.0114(8) | 0.7498(2) | Uani | 0.0195(13) | 8 | 1 | d | . | . | . |
| N5b | N | 0.39189(4) | 0.5630(6) | 0.56047(16) | Uani | 0.0160(11) | 8 | 1 | d | . | . | . |
| N3b | N | 0.38369(4) | 0.3006(6) | 0.47484(16) | Uani | 0.0154(10) | 8 | 1 | d | . | . | . |
| C6b | C | 0.35421(4) | 0.2883(8) | 0.54696(19) | Uani | 0.0159(12) | 8 | 1 | d | . | . | . |
| C10b | C | 0.40095(4) | 0.7682(8) | 0.57503(19) | Uani | 0.0150(12) | 8 | 1 | d | . | . | . |
| C7b | C | 0.37128(4) | 0.1538(8) | 0.53229(19) | Uani | 0.0161(12) | 8 | 1 | d | . | . | . |
| C8b | C | 0.39318(4) | 0.5036(7) | 0.4890(2) | Uani | 0.0144(13) | 8 | 1 | d | . | . | . |
| C4b | C | 0.31248(5) | 0.5144(8) | 0.7953(2) | Uani | 0.0193(14) | 8 | 1 | d | . | . | . |
| N6b | N | 0.40831(4) | 0.9462(7) | 0.59387(16) | Uani | 0.0183(11) | 8 | 1 | d | . | . | . |
| N4b | N | 0.40329(3) | 0.6413(7) | 0.43255(15) | Uani | 0.0156(11) | 8 | 1 | d | . | . | . |
| C9b | C | 0.40568(4) | 0.5657(8) | 0.3558(2) | Uani | 0.0206(14) | 8 | 1 | d | . | . | . |
| H1c1b | H | 0.276653 | -0.139546 | 0.763192 | Uani | 0.0234 | 8 | 1 | d | . | . | . |
| H1n1b | H | 0.285693 | 0.164873 | 0.845589 | Uani | 0.0202 | 8 | 1 | d | . | . | . |
| H1c4b | H | 0.304474 | 0.597884 | 0.836381 | Uani | 0.0231 | 8 | 1 | d | . | . | . |
| H2c4b | H | 0.321019 | 0.424433 | 0.812688 | Uani | 0.0231 | 8 | 1 | d | . | . | . |
| H3c4b | H | 0.317495 | 0.653968 | 0.759998 | Uani | 0.0231 | 8 | 1 | d | . | . | . |
| H1c5b | H | 0.323818 | 0.503202 | 0.632574 | Uani | 0.0186 | 8 | 1 | d | . | . | . |
| H2c5b | H | 0.317279 | 0.309519 | 0.579642 | Uani | 0.0186 | 8 | 1 | d | . | . | . |
| H1c6b | H | 0.350883 | 0.295957 | 0.501798 | Uani | 0.0191 | 8 | 1 | d | . | . | . |
| H2c6b | H | 0.354772 | 0.472504 | 0.564841 | Uani | 0.0191 | 8 | 1 | d | . | . | . |
| H1c7b | H | 0.374764 | 0.15146 | 0.577104 | Uani | 0.0194 | 8 | 1 | d | . | . | . |
| H2c7b | H | 0.370563 | -0.03403 | 0.517267 | Uani | 0.0194 | 8 | 1 | d | . | . | . |
| H1n3b | H | 0.384959 | 0.252935 | 0.428952 | Uani | 0.0185 | 8 | 1 | d | . | . | . |
| H1n4b | H | 0.4087 | 0.783463 | 0.442517 | Uani | 0.0187 | 8 | 1 | d | . | . | . |
| H2c9b | H | 0.413219 | 0.693851 | 0.324606 | Uani | 0.0247 | 8 | 1 | d | . | . | . |
| H1c9b | H | 0.410303 | 0.383253 | 0.347611 | Uani | 0.0247 | 8 | 1 | d | . | . | . |
| H3c9b | H | 0.395092 | 0.569772 | 0.344113 | Uani | 0.0247 | 8 | 1 | d | . | . | . |
| S1c | S | 0.667026(11) | -0.01787(19) | 0.60291(5) | Uani | 0.0166(3) | 8 | 1 | d | . | . | . |
| N1c | N | 0.61657(4) | 0.1521(6) | 0.77287(17) | Uani | 0.0191(11) | 8 | 1 | d | . | . | . |
| C3c | C | 0.63107(4) | 0.2794(7) | 0.73266(19) | Uani | 0.0153(12) | 8 | 1 | d | . | . | . |
| N2c | N | 0.62296(4) | -0.0478(6) | 0.66253(17) | Uani | 0.0176(11) | 8 | 1 | d | . | . | . |
| C5c | C | 0.64958(4) | 0.2117(8) | 0.60153(19) | Uani | 0.0157(12) | 8 | 1 | d | . | . | . |
| C2c | C | 0.63485(4) | 0.1540(8) | 0.66499(19) | Uani | 0.0159(12) | 8 | 1 | d | . | . | . |
| C1c | C | 0.61237(5) | -0.0409(8) | 0.7290(2) | Uani | 0.0190(13) | 8 | 1 | d | . | . | . |
| N5c | N | 0.72165(4) | 0.3496(7) | 0.54827(16) | Uani | 0.0192(11) | 8 | 1 | d | . | . | . |
| N3c | N | 0.71249(4) | 0.1272(6) | 0.45911(16) | Uani | 0.0159(10) | 8 | 1 | d | . | . | . |
| C6c | C | 0.68308(4) | 0.1477(8) | 0.53083(19) | Uani | 0.0155(12) | 8 | 1 | d | . | . | . |
| C10c | C | 0.73124(5) | 0.5373(9) | 0.5676(2) | Uani | 0.0227(14) | 8 | 1 | d | . | . | . |
| C7c | C | 0.69950(4) | -0.0129(8) | 0.51493(19) | Uani | 0.0154(12) | 8 | 1 | d | . | . | . |
| C8c | C | 0.72277(4) | 0.3112(8) | 0.47635(19) | Uani | 0.0142(12) | 8 | 1 | d | . | . | . |
| C4c | C | 0.63974(5) | 0.4965(8) | 0.7645(2) | Uani | 0.0203(14) | 8 | 1 | d | . | . | . |
| N6c | N | 0.73844(5) | 0.6945(9) | 0.59302(19) | Uani | 0.0387(14) | 8 | 1 | d | . | . | . |
| N4c | N | 0.73337(4) | 0.4505(7) | 0.42261(16) | Uani | 0.0208(11) | 8 | 1 | d | . | . | . |
| C9c | C | 0.73508(5) | 0.4086(9) | 0.3445(2) | Uani | 0.0288(15) | 8 | 1 | d | . | . | . |
| H1c1c | H | 0.602783 | -0.159349 | 0.744529 | Uani | 0.0228 | 8 | 1 | d | . | . | . |
| H1n1c | H | 0.611102 | 0.189419 | 0.818334 | Uani | 0.0229 | 8 | 1 | d | . | . | . |
| H1c4c | H | 0.64505 | 0.62468 | 0.726406 | Uani | 0.0243 | 8 | 1 | d | . | . | . |
| H2c4c | H | 0.648052 | 0.412579 | 0.784577 | Uani | 0.0243 | 8 | 1 | d | . | . | . |
| H3c4c | H | 0.631724 | 0.592151 | 0.803104 | Uani | 0.0243 | 8 | 1 | d | . | . | . |
| H1c5c | H | 0.653005 | 0.399902 | 0.603763 | Uani | 0.0188 | 8 | 1 | d | . | . | . |
| H2c5c | H | 0.646548 | 0.186818 | 0.556042 | Uani | 0.0188 | 8 | 1 | d | . | . | . |
| H1c6c | H | 0.67943 | 0.159227 | 0.486504 | Uani | 0.0186 | 8 | 1 | d | . | . | . |
| H2c6c | H | 0.684846 | 0.331887 | 0.545858 | Uani | 0.0186 | 8 | 1 | d | . | . | . |
| H1c7c | H | 0.697843 | -0.194532 | 0.497825 | Uani | 0.0185 | 8 | 1 | d | . | . | . |
| H2c7c | H | 0.702936 | -0.030075 | 0.559655 | Uani | 0.0185 | 8 | 1 | d | . | . | . |
| H1n3c | H | 0.713596 | 0.089634 | 0.41269 | Uani | 0.019 | 8 | 1 | d | . | . | . |
| H1n4c | H | 0.739673 | 0.57452 | 0.435147 | Uani | 0.025 | 8 | 1 | d | . | . | . |
| H2c9c | H | 0.743924 | 0.523382 | 0.316036 | Uani | 0.0346 | 8 | 1 | d | . | . | . |
| H1c9c | H | 0.724757 | 0.456032 | 0.333579 | Uani | 0.0346 | 8 | 1 | d | . | . | . |
| H3c9c | H | 0.737681 | 0.218749 | 0.332141 | Uani | 0.0346 | 8 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| S1a | S | 0.0105(5) | 0.0156(5) | 0.0144(5) | -0.0018(4) | -0.0019(4) | 0.0031(4) |
| N1a | N | 0.0121(16) | 0.0182(17) | 0.0114(16) | 0.0007(13) | -0.0016(14) | 0.0043(14) |
| C3a | C | 0.0078(17) | 0.0133(19) | 0.0156(19) | 0.0046(15) | -0.0043(15) | 0.0012(16) |
| N2a | N | 0.0133(15) | 0.0161(17) | 0.0138(17) | -0.0017(13) | -0.0039(14) | 0.0027(13) |
| C5a | C | 0.0151(18) | 0.0137(19) | 0.0131(18) | -0.0011(16) | -0.0036(15) | 0.0030(17) |
| C2a | C | 0.0123(18) | 0.0130(19) | 0.0150(19) | 0.0038(16) | -0.0059(16) | 0.0034(16) |
| C1a | C | 0.014(2) | 0.018(2) | 0.017(2) | -0.0019(16) | -0.0032(18) | 0.0059(17) |
| N5a | N | 0.0141(15) | 0.0173(17) | 0.0144(17) | -0.0056(14) | -0.0023(14) | 0.0006(13) |
| N3a | N | 0.0113(14) | 0.0214(17) | 0.0128(16) | -0.0035(14) | -0.0033(14) | -0.0017(14) |
| C6a | C | 0.0120(17) | 0.0152(19) | 0.0126(19) | -0.0018(16) | -0.0032(15) | 0.0005(17) |
| C10a | C | 0.0145(18) | 0.020(2) | 0.0096(18) | 0.0047(19) | -0.0005(16) | 0.0041(17) |
| C7a | C | 0.0136(17) | 0.0161(19) | 0.0143(19) | -0.0007(16) | -0.0059(16) | -0.0017(17) |
| C8a | C | 0.0068(17) | 0.016(2) | 0.014(2) | 0.0032(16) | -0.0018(16) | -0.0007(16) |
| C4a | C | 0.016(2) | 0.018(2) | 0.016(2) | 0.0003(16) | -0.0051(17) | -0.0009(16) |
| N6a | N | 0.0174(16) | 0.0182(18) | 0.0170(17) | 0.0015(15) | -0.0043(14) | -0.0023(14) |
| N4a | N | 0.0134(16) | 0.0144(17) | 0.0164(17) | -0.0040(13) | -0.0034(14) | -0.0016(14) |
| C9a | C | 0.014(2) | 0.023(2) | 0.0124(19) | -0.0030(17) | -0.0037(16) | 0.0036(17) |
| H1c1a | H | 0.017219 | 0.021162 | 0.02011 | -0.002245 | -0.003893 | 0.007118 |
| H1n1a | H | 0.014503 | 0.021784 | 0.013621 | 0.000809 | -0.001957 | 0.005109 |
| H1c4a | H | 0.019172 | 0.0213 | 0.019159 | 0.000414 | -0.006083 | -0.001079 |
| H2c4a | H | 0.019172 | 0.0213 | 0.019159 | 0.000414 | -0.006083 | -0.001079 |
| H3c4a | H | 0.019172 | 0.0213 | 0.019159 | 0.000414 | -0.006083 | -0.001079 |
| H1c5a | H | 0.01807 | 0.016443 | 0.015703 | -0.001352 | -0.004328 | 0.003608 |
| H2c5a | H | 0.01807 | 0.016443 | 0.015703 | -0.001352 | -0.004328 | 0.003608 |
| H1c6a | H | 0.014429 | 0.018251 | 0.015086 | -0.002204 | -0.003828 | 0.000639 |
| H2c6a | H | 0.014429 | 0.018251 | 0.015086 | -0.002204 | -0.003828 | 0.000639 |
| H1c7a | H | 0.0163 | 0.019297 | 0.017124 | -0.000893 | -0.007109 | -0.002067 |
| H2c7a | H | 0.0163 | 0.019297 | 0.017124 | -0.000893 | -0.007109 | -0.002067 |
| H1n3a | H | 0.013531 | 0.025676 | 0.015311 | -0.004213 | -0.003965 | -0.002052 |
| H1n4a | H | 0.016114 | 0.017274 | 0.019657 | -0.004774 | -0.004137 | -0.001929 |
| H2c9a | H | 0.017119 | 0.027998 | 0.014898 | -0.003639 | -0.004405 | 0.004321 |
| H1c9a | H | 0.017119 | 0.027998 | 0.014898 | -0.003639 | -0.004405 | 0.004321 |
| H3c9a | H | 0.017119 | 0.027998 | 0.014898 | -0.003639 | -0.004405 | 0.004321 |
| S1b | S | 0.0156(5) | 0.0153(5) | 0.0171(5) | -0.0032(4) | -0.0030(4) | 0.0026(4) |
| N1b | N | 0.0171(17) | 0.0244(18) | 0.0084(16) | 0.0015(14) | -0.0024(15) | -0.0012(15) |
| C3b | C | 0.0149(18) | 0.015(2) | 0.016(2) | 0.0013(16) | -0.0057(16) | 0.0018(16) |
| N2b | N | 0.0164(16) | 0.0209(18) | 0.0126(17) | -0.0048(14) | -0.0024(14) | 0.0016(13) |
| C5b | C | 0.0176(18) | 0.014(2) | 0.0153(19) | -0.0019(16) | -0.0049(16) | 0.0008(16) |
| C2b | C | 0.0131(18) | 0.015(2) | 0.0135(19) | 0.0021(16) | -0.0033(15) | -0.0018(16) |
| C1b | C | 0.018(2) | 0.025(2) | 0.017(2) | -0.0031(17) | -0.0064(18) | -0.0009(18) |
| N5b | N | 0.0136(15) | 0.0163(17) | 0.0171(18) | -0.0039(14) | -0.0027(14) | -0.0002(14) |
| N3b | N | 0.0133(15) | 0.0166(17) | 0.0150(16) | -0.0042(14) | -0.0015(14) | -0.0013(14) |
| C6b | C | 0.0163(18) | 0.014(2) | 0.0176(19) | -0.0025(16) | -0.0056(16) | 0.0017(17) |
| C10b | C | 0.0127(18) | 0.019(2) | 0.0108(18) | 0.0056(18) | 0.0013(16) | 0.0006(17) |
| C7b | C | 0.0174(18) | 0.016(2) | 0.017(2) | -0.0043(17) | -0.0064(16) | 0.0017(17) |
| C8b | C | 0.0102(18) | 0.015(2) | 0.018(2) | 0.0031(16) | -0.0039(17) | -0.0005(17) |
| C4b | C | 0.023(2) | 0.021(2) | 0.016(2) | 0.0008(17) | -0.0080(18) | -0.0048(16) |
| N6b | N | 0.0210(17) | 0.0194(18) | 0.0147(17) | 0.0007(15) | -0.0050(14) | -0.0021(14) |
| N4b | N | 0.0139(16) | 0.0171(18) | 0.0163(17) | -0.0017(14) | -0.0049(14) | -0.0020(15) |
| C9b | C | 0.019(2) | 0.026(2) | 0.018(2) | -0.0030(18) | -0.0057(17) | 0.0052(18) |
| H1c1b | H | 0.021803 | 0.029486 | 0.019997 | -0.003678 | -0.007641 | -0.00107 |
| H1n1b | H | 0.020504 | 0.029306 | 0.010115 | 0.001836 | -0.002931 | -0.001401 |
| H1c4b | H | 0.027288 | 0.02518 | 0.018867 | 0.000929 | -0.009561 | -0.005798 |
| H2c4b | H | 0.027288 | 0.02518 | 0.018867 | 0.000929 | -0.009561 | -0.005798 |
| H3c4b | H | 0.027288 | 0.02518 | 0.018867 | 0.000929 | -0.009561 | -0.005798 |
| H1c5b | H | 0.021143 | 0.016548 | 0.018403 | -0.00232 | -0.005833 | 0.000976 |
| H2c5b | H | 0.021143 | 0.016548 | 0.018403 | -0.00232 | -0.005833 | 0.000976 |
| H1c6b | H | 0.019502 | 0.017312 | 0.021117 | -0.002991 | -0.006678 | 0.002031 |
| H2c6b | H | 0.019502 | 0.017312 | 0.021117 | -0.002991 | -0.006678 | 0.002031 |
| H1c7b | H | 0.020893 | 0.018653 | 0.01984 | -0.005207 | -0.007717 | 0.002056 |
| H2c7b | H | 0.020893 | 0.018653 | 0.01984 | -0.005207 | -0.007717 | 0.002056 |
| H1n3b | H | 0.015986 | 0.019906 | 0.017961 | -0.005034 | -0.001845 | -0.001523 |
| H1n4b | H | 0.016738 | 0.020573 | 0.019537 | -0.002038 | -0.005934 | -0.002412 |
| H2c9b | H | 0.022323 | 0.031243 | 0.021038 | -0.003586 | -0.006882 | 0.006198 |
| H1c9b | H | 0.022323 | 0.031243 | 0.021038 | -0.003586 | -0.006882 | 0.006198 |
| H3c9b | H | 0.022323 | 0.031243 | 0.021038 | -0.003586 | -0.006882 | 0.006198 |
| S1c | S | 0.0148(5) | 0.0164(5) | 0.0173(5) | -0.0025(4) | -0.0021(4) | 0.0051(4) |
| N1c | N | 0.0183(17) | 0.0255(18) | 0.0119(17) | 0.0014(15) | -0.0015(14) | 0.0032(15) |
| C3c | C | 0.0143(18) | 0.015(2) | 0.016(2) | 0.0027(16) | -0.0040(16) | 0.0049(17) |
| N2c | N | 0.0163(16) | 0.0177(17) | 0.0185(18) | -0.0012(14) | -0.0041(15) | 0.0057(14) |
| C5c | C | 0.0186(18) | 0.015(2) | 0.0129(18) | -0.0021(16) | -0.0037(15) | 0.0001(17) |
| C2c | C | 0.0182(19) | 0.015(2) | 0.015(2) | -0.0003(16) | -0.0058(17) | 0.0064(16) |
| C1c | C | 0.016(2) | 0.019(2) | 0.022(2) | -0.0015(17) | -0.0043(19) | 0.0095(18) |
| N5c | N | 0.0223(17) | 0.0226(18) | 0.0120(17) | -0.0096(15) | -0.0036(14) | -0.0015(14) |
| N3c | N | 0.0151(15) | 0.0230(18) | 0.0085(16) | -0.0064(14) | -0.0016(14) | -0.0025(14) |
| C6c | C | 0.0177(18) | 0.0140(19) | 0.0141(19) | -0.0048(16) | -0.0029(16) | 0.0008(17) |
| C10c | C | 0.020(2) | 0.034(3) | 0.010(2) | -0.007(2) | 0.0029(18) | -0.0019(19) |
| C7c | C | 0.0166(18) | 0.016(2) | 0.014(2) | -0.0106(16) | -0.0060(16) | 0.0028(17) |
| C8c | C | 0.0109(18) | 0.020(2) | 0.0094(19) | -0.0012(17) | 0.0021(15) | -0.0016(16) |
| C4c | C | 0.019(2) | 0.026(2) | 0.017(2) | 0.0030(17) | -0.0079(18) | 0.0016(17) |
| N6c | N | 0.041(2) | 0.055(3) | 0.0173(18) | -0.030(2) | -0.0021(17) | -0.0047(19) |
| N4c | N | 0.0219(18) | 0.0263(19) | 0.0133(17) | -0.0138(15) | -0.0031(15) | -0.0022(15) |
| C9c | C | 0.028(2) | 0.040(3) | 0.015(2) | -0.021(2) | -0.0021(18) | -0.0027(19) |
| H1c1c | H | 0.01865 | 0.023201 | 0.02613 | -0.001812 | -0.005106 | 0.011348 |
| H1n1c | H | 0.021921 | 0.030654 | 0.014293 | 0.001706 | -0.001772 | 0.003843 |
| H1c4c | H | 0.023323 | 0.03155 | 0.020154 | 0.00365 | -0.009498 | 0.001905 |
| H2c4c | H | 0.023323 | 0.03155 | 0.020154 | 0.00365 | -0.009498 | 0.001905 |
| H3c4c | H | 0.023323 | 0.03155 | 0.020154 | 0.00365 | -0.009498 | 0.001905 |
| H1c5c | H | 0.022328 | 0.018324 | 0.015469 | -0.002469 | -0.004429 | 0.000077 |
| H2c5c | H | 0.022328 | 0.018324 | 0.015469 | -0.002469 | -0.004429 | 0.000077 |
| H1c6c | H | 0.021237 | 0.016756 | 0.016893 | -0.005703 | -0.003456 | 0.001003 |
| H2c6c | H | 0.021237 | 0.016756 | 0.016893 | -0.005703 | -0.003456 | 0.001003 |
| H1c7c | H | 0.019933 | 0.01958 | 0.017128 | -0.012759 | -0.007146 | 0.003412 |
| H2c7c | H | 0.019933 | 0.01958 | 0.017128 | -0.012759 | -0.007146 | 0.003412 |
| H1n3c | H | 0.018155 | 0.027638 | 0.01017 | -0.007644 | -0.001922 | -0.003026 |
| H1n4c | H | 0.026331 | 0.031598 | 0.015901 | -0.016518 | -0.003716 | -0.002622 |
| H2c9c | H | 0.034186 | 0.048428 | 0.018444 | -0.025573 | -0.002507 | -0.003286 |
| H1c9c | H | 0.034186 | 0.048428 | 0.018444 | -0.025573 | -0.002507 | -0.003286 |
| H3c9c | H | 0.034186 | 0.048428 | 0.018444 | -0.025573 | -0.002507 | -0.003286 |
Superspace
Chemical data
Full Name: N-Cyano-N'-methyl-N''-[2-((4-methyl-5-imidazolyl)-methylthio)ethyl]guanidine [ Help ]
Common Name: Cimetidine [ Help ]
Formula moiety: C10 H16 N6 S1 [ Help ]
Structural Formula Sum: C10 H16 N6 S1 [ Help ]
Formula weight: 252.36 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: X2/c(α0γ)00 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1,x2,-x3+1/2,-x4 |
| 3 | -x1,-x2,-x3,-x4 |
| 4 | x1,-x2,x3+1/2,x4 |
| 5 | x1,x2+1/2,x3,x4+1/2 |
| 6 | -x1,x2+1/2,-x3+1/2,-x4+1/2 |
| 7 | -x1,-x2+1/2,-x3,-x4+1/2 |
| 8 | x1,-x2+1/2,x3+1/2,x4+1/2 |
a: 13.817(1) Å [ Help ]
b: 4.850(1) Å [ Help ]
c: 18.760(5) Å [ Help ]
α: 90 ° [ Help ]
β: 74.340(19) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1210.521 Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.166667 | 0.000000 | 0.000000 |
Z: 4 [ Help ]
Cell measurement temperature: 100 K [ Help ]
μ: 0.253 mm-1 [ Help ]
Absorption correction type: empirical [ Help ]
Refinement details
Total nb. of reflections: 4668 [ Help ]
Nb. of observed reflections: 3823 [ Help ]
Intense reflections threshold: I>5σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0458 [ Help ]
wR(obs): 0.0582 [ Help ]
R(all): 0.0609 [ Help ]
wR(all): 0.0712 [ Help ]
S(all): 4.56 [ Help ]
S(obs): 4.16 [ Help ]
Nb. of reflections: 4668 [ Help ]
Nb. of parameters: 460 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 0 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Refinement of hydrogen atoms: constr [ Help ]
Δ/σ(max): 0.0030 [ Help ]
Δ/σ(mean): 0.0009 [ Help ]
Δρ(max): 0.41 e_Å-3 [ Help ]
Δρ(min): -0.40 e_Å-3 [ Help ]
Extinction method: none [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1a | S | 0.01833(4) | 0.45700(11) | -0.89044(3) | Uani | 0.0155(2) | 8 | 0.5 | d | . | . | . |
| N1a | N | -0.27971(13) | 0.3385(4) | -0.71337(10) | Uani | 0.0166(6) | 8 | 0.5 | d | . | . | . |
| C3a | C | -0.19560(15) | 0.2000(5) | -0.75318(12) | Uani | 0.0143(7) | 8 | 0.5 | d | . | . | . |
| N2a | N | -0.24536(14) | 0.5099(4) | -0.82655(10) | Uani | 0.0165(6) | 8 | 0.5 | d | . | . | . |
| C5a | C | -0.08943(16) | 0.2337(5) | -0.88666(12) | Uani | 0.0153(7) | 8 | 0.5 | d | . | . | . |
| C2a | C | -0.17504(15) | 0.3076(5) | -0.82268(12) | Uani | 0.0144(7) | 8 | 0.5 | d | . | . | . |
| C1a | C | -0.30601(16) | 0.5201(5) | -0.75933(12) | Uani | 0.0182(8) | 8 | 0.5 | d | . | . | . |
| N5a | N | 0.33860(13) | 0.0227(4) | -0.94663(10) | Uani | 0.0172(6) | 8 | 0.5 | d | . | . | . |
| N3a | N | 0.28760(13) | 0.2715(4) | -1.03364(10) | Uani | 0.0155(6) | 8 | 0.5 | d | . | . | . |
| C6a | C | 0.11114(15) | 0.2734(5) | -0.96135(12) | Uani | 0.0149(7) | 8 | 0.5 | d | . | . | . |
| C10a | C | 0.39346(16) | -0.1776(5) | -0.93054(12) | Uani | 0.0172(7) | 8 | 0.5 | d | . | . | . |
| C7a | C | 0.21218(16) | 0.4166(5) | -0.97658(12) | Uani | 0.0156(7) | 8 | 0.5 | d | . | . | . |
| C8a | C | 0.34592(15) | 0.0745(5) | -1.01851(12) | Uani | 0.0138(7) | 8 | 0.5 | d | . | . | . |
| C4a | C | -0.14330(18) | -0.0133(5) | -0.71998(13) | Uani | 0.0188(8) | 8 | 0.5 | d | . | . | . |
| N6a | N | 0.43681(15) | -0.3502(5) | -0.90934(11) | Uani | 0.0247(7) | 8 | 0.5 | d | . | . | . |
| N4a | N | 0.40708(13) | -0.0647(4) | -1.07377(10) | Uani | 0.0170(6) | 8 | 0.5 | d | . | . | . |
| C9a | C | 0.42004(19) | -0.0006(6) | -1.15098(13) | Uani | 0.0219(8) | 8 | 0.5 | d | . | . | . |
| H1c1a | H | -0.362481 | 0.64237 | -0.744587 | Uani | 0.0219 | 8 | 0.5 | d | . | . | . |
| H1n1a | H | -0.31044 | 0.313726 | -0.666966 | Uani | 0.02 | 8 | 0.5 | d | . | . | . |
| H1c4a | H | -0.093781 | 0.073357 | -0.700253 | Uani | 0.0225 | 8 | 0.5 | d | . | . | . |
| H2c4a | H | -0.191373 | -0.106829 | -0.681018 | Uani | 0.0225 | 8 | 0.5 | d | . | . | . |
| H3c4a | H | -0.111137 | -0.143654 | -0.757334 | Uani | 0.0225 | 8 | 0.5 | d | . | . | . |
| H1c5a | H | -0.109338 | 0.252573 | -0.931567 | Uani | 0.0184 | 8 | 0.5 | d | . | . | . |
| H2c5a | H | -0.070743 | 0.045417 | -0.882234 | Uani | 0.0184 | 8 | 0.5 | d | . | . | . |
| H1c6a | H | 0.117259 | 0.088038 | -0.945176 | Uani | 0.0179 | 8 | 0.5 | d | . | . | . |
| H2c6a | H | 0.089886 | 0.267089 | -1.005992 | Uani | 0.0179 | 8 | 0.5 | d | . | . | . |
| H1c7a | H | 0.205916 | 0.602429 | -0.99232 | Uani | 0.0187 | 8 | 0.5 | d | . | . | . |
| H2c7a | H | 0.23328 | 0.423661 | -0.931883 | Uani | 0.0187 | 8 | 0.5 | d | . | . | . |
| H1n3a | H | 0.294774 | 0.31596 | -1.079686 | Uani | 0.0187 | 8 | 0.5 | d | . | . | . |
| H1n4a | H | 0.441083 | -0.201539 | -1.062835 | Uani | 0.0204 | 8 | 0.5 | d | . | . | . |
| H2c9a | H | 0.357128 | -0.020488 | -1.162469 | Uani | 0.0263 | 8 | 0.5 | d | . | . | . |
| H1c9a | H | 0.468232 | -0.123659 | -1.18115 | Uani | 0.0263 | 8 | 0.5 | d | . | . | . |
| H3c9a | H | 0.443372 | 0.184783 | -1.160555 | Uani | 0.0263 | 8 | 0.5 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| S1a | S | 0.0136(3) | 0.0157(3) | 0.0164(3) | 0.0026(2) | -0.0024(2) | -0.0036(2) |
| N1a | N | 0.0153(9) | 0.0230(10) | 0.0106(9) | -0.0011(8) | -0.0017(8) | -0.0022(8) |
| C3a | C | 0.0128(10) | 0.0146(11) | 0.0162(11) | -0.0033(9) | -0.0049(9) | -0.0027(9) |
| N2a | N | 0.0153(9) | 0.0185(10) | 0.0151(10) | 0.0029(8) | -0.0032(8) | -0.0033(8) |
| C5a | C | 0.0170(11) | 0.0150(12) | 0.0142(11) | 0.0020(9) | -0.0044(9) | -0.0014(10) |
| C2a | C | 0.0147(10) | 0.0143(11) | 0.0150(11) | -0.0020(9) | -0.0055(9) | -0.0026(9) |
| C1a | C | 0.0159(12) | 0.0204(13) | 0.0184(12) | 0.0021(9) | -0.0046(10) | -0.0041(10) |
| N5a | N | 0.0166(9) | 0.0192(10) | 0.0149(10) | 0.0065(8) | -0.0028(8) | 0.0000(8) |
| N3a | N | 0.0132(9) | 0.0201(10) | 0.0122(9) | 0.0047(8) | -0.0015(8) | 0.0017(8) |
| C6a | C | 0.0156(10) | 0.0153(11) | 0.0139(11) | 0.0032(9) | -0.0041(9) | -0.0009(10) |
| C10a | C | 0.0154(11) | 0.0236(13) | 0.0101(11) | -0.0011(11) | 0.0009(9) | -0.0004(10) |
| C7a | C | 0.0168(11) | 0.0162(12) | 0.0152(12) | 0.0040(10) | -0.0065(9) | -0.0010(10) |
| C8a | C | 0.0096(10) | 0.0169(12) | 0.0139(12) | -0.0012(9) | -0.0016(9) | 0.0003(9) |
| C4a | C | 0.0197(13) | 0.0214(14) | 0.0167(13) | -0.0006(10) | -0.0075(11) | 0.0023(10) |
| N6a | N | 0.0261(11) | 0.0304(12) | 0.0160(10) | 0.0088(10) | -0.0032(9) | 0.0029(9) |
| N4a | N | 0.0158(9) | 0.0195(10) | 0.0153(10) | 0.0065(8) | -0.0034(8) | 0.0015(8) |
| C9a | C | 0.0214(13) | 0.0289(15) | 0.0153(12) | 0.0089(11) | -0.0046(10) | -0.0019(11) |
| H1c1a | H | 0.019068 | 0.024535 | 0.022062 | 0.002575 | -0.005557 | -0.004975 |
| H1n1a | H | 0.018385 | 0.027553 | 0.01268 | -0.00135 | -0.001991 | -0.002602 |
| H1c4a | H | 0.023682 | 0.025711 | 0.020007 | -0.000734 | -0.008977 | 0.002739 |
| H2c4a | H | 0.023682 | 0.025711 | 0.020007 | -0.000734 | -0.008977 | 0.002739 |
| H3c4a | H | 0.023682 | 0.025711 | 0.020007 | -0.000734 | -0.008977 | 0.002739 |
| H1c5a | H | 0.02036 | 0.018002 | 0.017031 | 0.002391 | -0.005331 | -0.001707 |
| H2c5a | H | 0.02036 | 0.018002 | 0.017031 | 0.002391 | -0.005331 | -0.001707 |
| H1c6a | H | 0.018752 | 0.018411 | 0.016723 | 0.003874 | -0.004905 | -0.001096 |
| H2c6a | H | 0.018752 | 0.018411 | 0.016723 | 0.003874 | -0.004905 | -0.001096 |
| H1c7a | H | 0.020106 | 0.019428 | 0.018186 | 0.004842 | -0.007821 | -0.001197 |
| H2c7a | H | 0.020106 | 0.019428 | 0.018186 | 0.004842 | -0.007821 | -0.001197 |
| H1n3a | H | 0.015831 | 0.024167 | 0.014651 | 0.005587 | -0.00183 | 0.002027 |
| H1n4a | H | 0.018965 | 0.023421 | 0.018315 | 0.007834 | -0.004115 | 0.001847 |
| H2c9a | H | 0.025685 | 0.034647 | 0.018418 | 0.01067 | -0.005569 | -0.002239 |
| H1c9a | H | 0.025685 | 0.034647 | 0.018418 | 0.01067 | -0.005569 | -0.002239 |
| H3c9a | H | 0.025685 | 0.034647 | 0.018418 | 0.01067 | -0.005569 | -0.002239 |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_1 |
|---|---|
| 1 | 1 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| S1a | 0 | 0.5 |
| N1a | 0 | 0.5 |
| C3a | 0 | 0.5 |
| N2a | 0 | 0.5 |
| C5a | 0 | 0.5 |
| C2a | 0 | 0.5 |
| C1a | 0 | 0.5 |
| N5a | 0 | 0.5 |
| N3a | 0 | 0.5 |
| C6a | 0 | 0.5 |
| C10a | 0 | 0.5 |
| C7a | 0 | 0.5 |
| C8a | 0 | 0.5 |
| C4a | 0 | 0.5 |
| N6a | 0 | 0.5 |
| N4a | 0 | 0.5 |
| C9a | 0 | 0.5 |
| H1c1a | 0 | 0.5 |
| H1n1a | 0 | 0.5 |
| H1c4a | 0 | 0.5 |
| H2c4a | 0 | 0.5 |
| H3c4a | 0 | 0.5 |
| H1c5a | 0 | 0.5 |
| H2c5a | 0 | 0.5 |
| H1c6a | 0 | 0.5 |
| H2c6a | 0 | 0.5 |
| H1c7a | 0 | 0.5 |
| H2c7a | 0 | 0.5 |
| H1n3a | 0 | 0.5 |
| H1n4a | 0 | 0.5 |
| H2c9a | 0 | 0.5 |
| H1c9a | 0 | 0.5 |
| H3c9a | 0 | 0.5 |
Displacive (translational) Legendre coefficients: (Show/hide table) [ Help ]
| Atom site label | Displacement axis | Polynomial order | Polynomial coeff. |
|---|---|---|---|
| S1a | x | 1 | -0.0195 |
| S1a | y | 1 | 0.0668 |
| S1a | z | 1 | -0.0075 |
| S1a | x | 2 | 0 |
| S1a | y | 2 | -0.0097 |
| S1a | z | 2 | 0.0008 |
| N1a | x | 1 | -0.026(7) |
| N1a | y | 1 | 0.001(16) |
| N1a | z | 1 | -0.016(6) |
| N1a | x | 2 | -0.002(7) |
| N1a | y | 2 | -0.016(16) |
| N1a | z | 2 | 0.002(6) |
| C3a | x | 1 | -0.023(5) |
| C3a | y | 1 | 0.017(12) |
| C3a | z | 1 | -0.017(5) |
| C3a | x | 2 | -0.001(5) |
| C3a | y | 2 | -0.012(12) |
| C3a | z | 2 | 0.001(5) |
| N2a | x | 1 | -0.021(3) |
| N2a | y | 1 | 0.043(12) |
| N2a | z | 1 | -0.012(6) |
| N2a | x | 2 | -0.001(3) |
| N2a | y | 2 | -0.004(12) |
| N2a | z | 2 | 0.002(6) |
| C5a | x | 1 | -0.0169(18) |
| C5a | y | 1 | 0.064(5) |
| C5a | z | 1 | -0.014(3) |
| C5a | x | 2 | -0.0014(18) |
| C5a | y | 2 | -0.002(5) |
| C5a | z | 2 | 0.000(3) |
| C2a | x | 1 | -0.020(3) |
| C2a | y | 1 | 0.043(9) |
| C2a | z | 1 | -0.014(4) |
| C2a | x | 2 | -0.001(3) |
| C2a | y | 2 | -0.005(9) |
| C2a | z | 2 | 0.001(4) |
| C1a | x | 1 | -0.025(5) |
| C1a | y | 1 | 0.017(16) |
| C1a | z | 1 | -0.013(7) |
| C1a | x | 2 | -0.002(5) |
| C1a | y | 2 | -0.012(16) |
| C1a | z | 2 | 0.002(7) |
| N5a | x | 1 | -0.013(4) |
| N5a | y | 1 | 0.129(15) |
| N5a | z | 1 | -0.008(8) |
| N5a | x | 2 | -0.005(4) |
| N5a | y | 2 | -0.038(15) |
| N5a | z | 2 | -0.002(8) |
| N3a | x | 1 | -0.017(6) |
| N3a | y | 1 | 0.105(14) |
| N3a | z | 1 | -0.010(6) |
| N3a | x | 2 | -0.002(6) |
| N3a | y | 2 | -0.026(14) |
| N3a | z | 2 | -0.002(6) |
| C6a | x | 1 | -0.017(3) |
| C6a | y | 1 | 0.086(6) |
| C6a | z | 1 | -0.010(2) |
| C6a | x | 2 | -0.002(3) |
| C6a | y | 2 | -0.014(6) |
| C6a | z | 2 | -0.001(2) |
| C10a | x | 1 | -0.012(5) |
| C10a | y | 1 | 0.140(18) |
| C10a | z | 1 | -0.005(10) |
| C10a | x | 2 | -0.006(5) |
| C10a | y | 2 | -0.046(17) |
| C10a | z | 2 | -0.004(10) |
| C7a | x | 1 | -0.019(3) |
| C7a | y | 1 | 0.101(10) |
| C7a | z | 1 | -0.011(4) |
| C7a | x | 2 | -0.001(3) |
| C7a | y | 2 | -0.023(10) |
| C7a | z | 2 | -0.001(4) |
| C8a | x | 1 | -0.014(6) |
| C8a | y | 1 | 0.116(16) |
| C8a | z | 1 | -0.008(8) |
| C8a | x | 2 | -0.004(6) |
| C8a | y | 2 | -0.032(16) |
| C8a | z | 2 | -0.002(8) |
| C4a | x | 1 | -0.022(7) |
| C4a | y | 1 | 0.010(12) |
| C4a | z | 1 | -0.019(4) |
| C4a | x | 2 | 0.000(7) |
| C4a | y | 2 | -0.016(12) |
| C4a | z | 2 | 0.000(4) |
| N6a | x | 1 | -0.012(6) |
| N6a | y | 1 | 0.15(2) |
| N6a | z | 1 | -0.001(11) |
| N6a | x | 2 | -0.007(6) |
| N6a | y | 2 | -0.06(2) |
| N6a | z | 2 | -0.006(11) |
| N4a | x | 1 | -0.012(8) |
| N4a | y | 1 | 0.12(2) |
| N4a | z | 1 | -0.006(9) |
| N4a | x | 2 | -0.006(8) |
| N4a | y | 2 | -0.034(19) |
| N4a | z | 2 | -0.003(9) |
| C9a | x | 1 | -0.015(11) |
| C9a | y | 1 | 0.10(2) |
| C9a | z | 1 | -0.007(9) |
| C9a | x | 2 | -0.005(11) |
| C9a | y | 2 | -0.03(2) |
| C9a | z | 2 | -0.003(9) |
| H1c1a | x | 1 | -0.02(10) |
| H1c1a | y | 1 | 0.02(10) |
| H1c1a | z | 1 | -0.01(10) |
| H1c1a | x | 2 | 0.00(10) |
| H1c1a | y | 2 | -0.01(10) |
| H1c1a | z | 2 | 0.00(10) |
| H1n1a | x | 1 | -0.03(10) |
| H1n1a | y | 1 | 0.00(10) |
| H1n1a | z | 1 | -0.02(10) |
| H1n1a | x | 2 | -0.01(10) |
| H1n1a | y | 2 | -0.03(10) |
| H1n1a | z | 2 | 0.00(10) |
| H1c4a | x | 1 | -0.02(10) |
| H1c4a | y | 1 | 0.01(10) |
| H1c4a | z | 1 | -0.02(10) |
| H1c4a | x | 2 | 0.00(10) |
| H1c4a | y | 2 | -0.02(10) |
| H1c4a | z | 2 | 0.00(10) |
| H2c4a | x | 1 | -0.02(10) |
| H2c4a | y | 1 | 0.01(10) |
| H2c4a | z | 1 | -0.02(10) |
| H2c4a | x | 2 | 0.00(10) |
| H2c4a | y | 2 | -0.03(10) |
| H2c4a | z | 2 | 0.00(10) |
| H3c4a | x | 1 | -0.02(10) |
| H3c4a | y | 1 | 0.02(10) |
| H3c4a | z | 1 | -0.02(10) |
| H3c4a | x | 2 | 0.00(10) |
| H3c4a | y | 2 | -0.01(10) |
| H3c4a | z | 2 | 0.00(10) |
| H1c5a | x | 1 | -0.02(10) |
| H1c5a | y | 1 | 0.08(10) |
| H1c5a | z | 1 | -0.01(10) |
| H1c5a | x | 2 | 0.00(10) |
| H1c5a | y | 2 | 0.01(10) |
| H1c5a | z | 2 | 0.00(10) |
| H2c5a | x | 1 | -0.02(10) |
| H2c5a | y | 1 | 0.06(10) |
| H2c5a | z | 1 | -0.02(10) |
| H2c5a | x | 2 | 0.00(10) |
| H2c5a | y | 2 | 0.00(10) |
| H2c5a | z | 2 | 0.00(10) |
| H1c6a | x | 1 | -0.01(10) |
| H1c6a | y | 1 | 0.09(10) |
| H1c6a | z | 1 | -0.01(10) |
| H1c6a | x | 2 | 0.00(10) |
| H1c6a | y | 2 | -0.02(10) |
| H1c6a | z | 2 | 0.00(10) |
| H2c6a | x | 1 | -0.02(10) |
| H2c6a | y | 1 | 0.08(10) |
| H2c6a | z | 1 | -0.01(10) |
| H2c6a | x | 2 | 0.00(10) |
| H2c6a | y | 2 | -0.01(10) |
| H2c6a | z | 2 | 0.00(10) |
| H1c7a | x | 1 | -0.02(10) |
| H1c7a | y | 1 | 0.10(10) |
| H1c7a | z | 1 | -0.01(10) |
| H1c7a | x | 2 | 0.00(10) |
| H1c7a | y | 2 | -0.02(10) |
| H1c7a | z | 2 | 0.00(10) |
| H2c7a | x | 1 | -0.02(10) |
| H2c7a | y | 1 | 0.11(10) |
| H2c7a | z | 1 | -0.01(10) |
| H2c7a | x | 2 | 0.00(10) |
| H2c7a | y | 2 | -0.03(10) |
| H2c7a | z | 2 | 0.00(10) |
| H1n3a | x | 1 | -0.02(10) |
| H1n3a | y | 1 | 0.10(10) |
| H1n3a | z | 1 | -0.01(10) |
| H1n3a | x | 2 | 0.00(10) |
| H1n3a | y | 2 | -0.02(10) |
| H1n3a | z | 2 | 0.00(10) |
| H1n4a | x | 1 | -0.01(10) |
| H1n4a | y | 1 | 0.13(10) |
| H1n4a | z | 1 | -0.01(10) |
| H1n4a | x | 2 | -0.01(10) |
| H1n4a | y | 2 | -0.04(10) |
| H1n4a | z | 2 | -0.01(10) |
| H2c9a | x | 1 | -0.01(10) |
| H2c9a | y | 1 | 0.07(10) |
| H2c9a | z | 1 | -0.01(10) |
| H2c9a | x | 2 | 0.00(10) |
| H2c9a | y | 2 | 0.00(10) |
| H2c9a | z | 2 | 0.00(10) |
| H1c9a | x | 1 | -0.01(10) |
| H1c9a | y | 1 | 0.11(10) |
| H1c9a | z | 1 | -0.01(10) |
| H1c9a | x | 2 | -0.01(10) |
| H1c9a | y | 2 | -0.02(10) |
| H1c9a | z | 2 | -0.01(10) |
| H3c9a | x | 1 | -0.02(10) |
| H3c9a | y | 1 | 0.11(10) |
| H3c9a | z | 1 | -0.01(10) |
| H3c9a | x | 2 | 0.00(10) |
| H3c9a | y | 2 | -0.02(10) |
| H3c9a | z | 2 | 0.00(10) |