B-IncStrDB

On the Puzzling Case of Sodium Saccharinate 1.875-Hydrate: Structure Description in (3+1)-Dimensional Superspace

Authors:

Rekis, Toms; Schoeneleber, Andreas; van Smaalen, Sander

Journal:

Acta Crystallographica Section B 76 18-27 (2020)

DOI:

https://doi.org/10.1107/S2052520619014938

B-IncStrDB ID: 3ahk2x9QcMo Entry date: 2022-01-17 Last revision: 2024-01-02

superstucture

Chemical data

Full Name: Sodium Saccharinate 1.875-Hydrate [ Help ]

Common Name: Sodium Saccharinate 1.875-Hydrate [ Help ]

Structural Formula Sum: C7 H7.75 O4.875 N S Na [ Help ]

Formula weight: 238.8 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): P 1 21/n 1 [ Help ]

Space group name (Hall): -P 2yabc [ Help ]

Space group nb.: 14 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x+1/2,y+1/2,-z+1/2
3	-x,-y,-z
4	x+1/2,-y+1/2,z+1/2

a: 18.62120(10) Å [ Help ]

b: 28.4622(2) Å [ Help ]

c: 29.1642(2) Å [ Help ]

α: 90 ° [ Help ]

β: 93.4511(6) ° [ Help ]

γ: 90 ° [ Help ]

Volume: 15429.00(17) Å³ [ Help ]

Z: 64 [ Help ]

Cell determination reflection Nb.: 86894 [ Help ]

θ(min) for cell determination: 2.82 ° [ Help ]

θ(max) for cell determination: 29.82 ° [ Help ]

Cell measurement temperature: 95 K [ Help ]

μ: 0.201 mm^-1 [ Help ]

Absorption correction type: empirical [ Help ]

Absorption correction remarks: CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]

Minimum transmission factor: 0.912 [ Help ]

Maximum transmission factor: 1 [ Help ]

Refinement details

Total nb. of reflections: 88532 [ Help ]

Nb. of observed reflections: 59317 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0477 [ Help ]

wR(obs): 0.0509 [ Help ]

R(all): 0.0787 [ Help ]

wR(all): 0.0547 [ Help ]

S(all): 1.57 [ Help ]

S(obs): 1.80 [ Help ]

Nb. of reflections: 88532 [ Help ]

Nb. of parameters: 2010 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 38 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0001F²) [ Help ]

Refinement of hydrogen atoms: mixed [ Help ]

Δ/σ(max): 0.0182 [ Help ]

Δ/σ(mean): 0.0003 [ Help ]

Δρ(max): 1.64 e_Å^-3 [ Help ]

Δρ(min): -1.30 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
Na1	Na	0.00451(3)	0.880502(19)	0.252679(18)	Uani	0.01584(13)	4	1	d	.	.	.
Na2	Na	-0.00116(2)	1.002808(18)	0.250815(18)	Uani	0.01529(13)	4	1	d	.	.	.
Na3	Na	-0.00472(3)	1.126766(19)	0.248782(18)	Uani	0.01521(13)	4	1	d	.	.	.
Na4	Na	0.16309(3)	1.210473(19)	0.197136(18)	Uani	0.01539(13)	4	1	d	.	.	.
Na5	Na	0.17686(3)	0.943185(18)	0.189307(18)	Uani	0.01553(13)	4	1	d	.	.	.
Na6	Na	-0.18552(3)	1.068630(18)	0.306019(18)	Uani	0.01553(13)	4	1	d	.	.	.
Na7	Na	0.08906(3)	0.387281(19)	0.158035(18)	Uani	0.01576(13)	4	1	d	.	.	.
Na8	Na	0.20383(3)	0.68451(2)	0.209047(19)	Uani	0.01786(14)	4	1	d	.	.	.
Na9	Na	-0.16671(3)	0.804005(18)	0.297547(18)	Uani	0.01558(13)	4	1	d	.	.	.
Na10	Na	-0.19199(3)	0.332876(19)	0.294712(18)	Uani	0.01684(14)	4	1	d	.	.	.
Na11	Na	-0.02390(3)	0.30127(2)	0.249668(18)	Uani	0.01697(14)	4	1	d	.	.	.
Na12	Na	0.02330(3)	0.76275(2)	0.23912(2)	Uani	0.02402(17)	4	1	d	.	.	.
Na13	Na	0.15305(3)	0.440255(19)	0.277503(18)	Uani	0.01688(14)	4	1	d	.	.	.
Na14	Na	-0.09262(3)	0.61998(2)	0.34954(2)	Uani	0.01582(15)	4	0.8763(8)	d	.	.	.
Na16	Na	-0.13587(3)	0.54676(3)	0.23679(2)	Uani	0.02122(19)	4	0.8763(8)	d	.	.	.
Na18	Na	0.10392(3)	0.56521(2)	0.21843(2)	Uani	0.01753(16)	4	0.8763(8)	d	.	.	.
O10w	O	-0.21855(5)	0.33883(4)	0.21325(3)	Uani	0.0173(2)	4	1	d	.	.	.
O11w	O	-0.07988(5)	0.37399(4)	0.27368(3)	Uani	0.0182(2)	4	1	d	.	.	.
O12w	O	-0.14237(6)	0.82058(4)	0.37669(4)	Uani	0.0260(3)	4	1	d	.	.	.
O13w	O	-0.18801(5)	0.80072(3)	0.21373(3)	Uani	0.0170(2)	4	1	d	.	.	.
O14w	O	0.11443(5)	0.87684(3)	0.21546(3)	Uani	0.0160(2)	4	1	d	.	.	.
O15w	O	-0.11104(5)	0.87685(3)	0.28277(3)	Uani	0.0161(2)	4	1	d	.	.	.
O16w	O	0.14098(6)	1.19907(4)	0.11726(4)	Uani	0.0232(3)	4	1	d	.	.	.
O17w	O	0.17018(6)	0.69835(4)	0.13099(4)	Uani	0.0237(3)	4	1	d	.	.	.
O18w	O	-0.11556(5)	1.13122(3)	0.28255(3)	Uani	0.0158(2)	4	1	d	.	.	.
O19w	O	0.13818(6)	0.45529(4)	0.12754(5)	Uani	0.0311(3)	4	1	d	.	.	.
O20w	O	0.10939(5)	1.13274(3)	0.21260(3)	Uani	0.0170(2)	4	1	d	.	.	.
O21w	O	0.22320(5)	0.67499(4)	0.29128(4)	Uani	0.0181(2)	4	1	d	.	.	.
O22w	O	-0.17108(6)	0.31430(4)	0.37248(4)	Uani	0.0267(3)	4	1	d	.	.	.
O23w	O	-0.25352(5)	1.07212(4)	0.23276(3)	Uani	0.0179(2)	4	1	d	.	.	.
O24w	O	-0.15314(7)	1.06881(4)	0.38463(4)	Uani	0.0285(3)	4	1	d	.	.	.
O25w	O	0.08130(5)	0.37096(4)	0.23721(3)	Uani	0.0192(2)	4	1	d	.	.	.
O26w	O	0.14408(5)	0.75469(3)	0.22490(3)	Uani	0.0174(2)	4	1	d	.	.	.
O27w	O	0.14427(6)	0.95134(4)	0.11131(4)	Uani	0.0281(3)	4	1	d	.	.	.
O28w	O	-0.11526(5)	1.00142(3)	0.28594(3)	Uani	0.0164(2)	4	1	d	.	.	.
O29w	O	0.24345(5)	0.94233(4)	0.26423(3)	Uani	0.0170(2)	4	1	d	.	.	.
O30w	O	0.11013(5)	1.00717(3)	0.21267(3)	Uani	0.0157(2)	4	1	d	.	.	.
O31w	O	-0.12113(5)	0.26057(4)	0.27661(4)	Uani	0.0231(3)	4	1	d	.	.	.
O32w	O	0.17771(5)	1.21697(3)	0.28022(3)	Uani	0.0166(2)	4	1	d	.	.	.
O33w	O	0.05090(5)	1.24794(4)	0.20764(3)	Uani	0.0171(2)	4	1	d	.	.	.
O34w	O	-0.07701(5)	0.74664(4)	0.27954(4)	Uani	0.0196(3)	4	1	d	.	.	.
O35w	O	-0.05536(6)	0.50591(4)	0.28687(4)	Uani	0.0250(3)	4	1	d	.	.	.
O36w	O	-0.08404(6)	0.61792(4)	0.27021(4)	Uani	0.0174(3)	4	0.8763(8)	d	.	.	.
O38w	O	0.06773(6)	0.48669(4)	0.23320(4)	Uani	0.0179(3)	4	0.8763(8)	d	.	.	.
O40w	O	0.07341(8)	0.64227(5)	0.23614(5)	Uani	0.0294(4)	4	0.8763(8)	d	.	.	.
O42w	O	-0.14421(6)	0.55235(5)	0.37499(5)	Uani	0.0232(3)	4	0.8763(8)	d	.	.	.
S11	S	0.045182(15)	1.072762(11)	0.086128(10)	Uani	0.01354(7)	4	1	d	.	.	.
O11	O	0.08209(5)	1.11584(3)	0.07538(3)	Uani	0.0194(2)	4	1	d	.	.	.
O21	O	0.07345(5)	1.03122(3)	0.06462(3)	Uani	0.0181(2)	4	1	d	.	.	.
O31	O	-0.04490(5)	1.06062(3)	0.19383(3)	Uani	0.0175(2)	4	1	d	.	.	.
N11	N	0.04176(5)	1.06582(4)	0.14090(4)	Uani	0.0155(3)	4	1	d	.	.	.
C71	C	-0.02777(6)	1.06607(4)	0.15369(4)	Uani	0.0138(3)	4	1	d	.	.	.
S12	S	-0.241859(15)	1.192015(11)	0.170777(11)	Uani	0.01519(7)	4	1	d	.	.	.
O12	O	-0.28754(5)	1.15041(4)	0.16908(4)	Uani	0.0208(3)	4	1	d	.	.	.
O22	O	-0.27643(6)	1.23374(4)	0.18638(4)	Uani	0.0273(3)	4	1	d	.	.	.
O32	O	-0.04729(5)	1.17487(4)	0.18718(3)	Uani	0.0200(2)	4	1	d	.	.	.
N12	N	-0.16778(6)	1.18136(4)	0.20027(4)	Uani	0.0177(3)	4	1	d	.	.	.
C72	C	-0.11067(6)	1.18307(4)	0.17319(4)	Uani	0.0153(3)	4	1	d	.	.	.
S13	S	0.028375(15)	0.314600(11)	0.082681(10)	Uani	0.01354(7)	4	1	d	.	.	.
O13	O	0.07362(5)	0.35555(3)	0.07722(3)	Uani	0.0188(2)	4	1	d	.	.	.
O23	O	0.05653(5)	0.27116(3)	0.06503(3)	Uani	0.0187(2)	4	1	d	.	.	.
O33	O	-0.08938(4)	0.31214(4)	0.17875(3)	Uani	0.0179(2)	4	1	d	.	.	.
N13	N	0.00987(5)	0.31018(4)	0.13578(4)	Uani	0.0149(2)	4	1	d	.	.	.
C73	C	-0.06205(6)	0.31510(4)	0.14102(4)	Uani	0.0139(3)	4	1	d	.	.	.
S14	S	-0.204993(15)	0.461061(11)	0.173827(11)	Uani	0.01682(8)	4	1	d	.	.	.
O14	O	-0.26210(5)	0.42786(4)	0.18131(4)	Uani	0.0245(3)	4	1	d	.	.	.
O24	O	-0.22080(5)	0.50895(3)	0.18762(3)	Uani	0.0200(3)	4	1	d	.	.	.
O34	O	-0.01527(5)	0.42779(4)	0.17437(3)	Uani	0.0211(3)	4	1	d	.	.	.
N14	N	-0.12878(6)	0.44396(4)	0.19766(4)	Uani	0.0186(3)	4	1	d	.	.	.
C74	C	-0.07900(6)	0.43981(4)	0.16552(4)	Uani	0.0159(3)	4	1	d	.	.	.
S15	S	0.062210(15)	0.576045(12)	0.090321(10)	Uani	0.01549(7)	4	1	d	.	.	.
O15	O	0.10001(5)	0.61996(4)	0.08404(3)	Uani	0.0226(3)	4	1	d	.	.	.
O25	O	0.09893(5)	0.53538(4)	0.07283(3)	Uani	0.0223(3)	4	1	d	.	.	.
O35	O	-0.05675(5)	0.56150(4)	0.18378(3)	Uani	0.0244(3)	4	1	d	.	.	.
N15	N	0.04337(5)	0.56842(4)	0.14258(4)	Uani	0.0175(3)	4	1	d	.	.	.
C75	C	-0.02926(6)	0.56741(5)	0.14669(4)	Uani	0.0165(3)	4	1	d	.	.	.
S16	S	-0.205343(15)	0.677212(11)	0.175515(11)	Uani	0.01563(7)	4	1	d	.	.	.
O16	O	-0.22795(5)	0.62878(4)	0.17751(4)	Uani	0.0234(3)	4	1	d	.	.	.
O26	O	-0.25605(5)	0.71119(4)	0.19133(4)	Uani	0.0221(3)	4	1	d	.	.	.
O36	O	-0.01184(5)	0.70328(4)	0.18458(4)	Uani	0.0210(3)	4	1	d	.	.	.
N16	N	-0.12712(6)	0.68425(4)	0.20251(4)	Uani	0.0181(3)	4	1	d	.	.	.
C76	C	-0.07632(6)	0.69539(4)	0.17263(4)	Uani	0.0156(3)	4	1	d	.	.	.
S17	S	0.064601(15)	0.819885(11)	0.089907(10)	Uani	0.01372(7)	4	1	d	.	.	.
O17	O	0.10566(5)	0.86084(3)	0.07746(3)	Uani	0.0190(2)	4	1	d	.	.	.
O27	O	0.09344(5)	0.77556(3)	0.07509(3)	Uani	0.0186(2)	4	1	d	.	.	.
O37	O	-0.04426(5)	0.82051(4)	0.19061(3)	Uani	0.0176(2)	4	1	d	.	.	.
N17	N	0.05062(5)	0.81931(4)	0.14421(4)	Uani	0.0160(3)	4	1	d	.	.	.
C77	C	-0.02039(6)	0.82175(4)	0.15131(4)	Uani	0.0149(3)	4	1	d	.	.	.
S18	S	-0.230901(15)	0.946577(11)	0.171368(10)	Uani	0.01363(7)	4	1	d	.	.	.
O18	O	-0.27615(5)	0.90558(3)	0.16997(3)	Uani	0.0196(2)	4	1	d	.	.	.
O28	O	-0.26798(5)	0.99020(3)	0.18099(3)	Uani	0.0200(3)	4	1	d	.	.	.
O38	O	-0.03813(4)	0.93909(3)	0.20347(3)	Uani	0.0168(2)	4	1	d	.	.	.
N18	N	-0.16142(5)	0.94014(4)	0.20685(4)	Uani	0.0161(3)	4	1	d	.	.	.
C78	C	-0.09940(6)	0.94207(4)	0.18412(4)	Uani	0.0142(3)	4	1	d	.	.	.
S19	S	0.232342(14)	1.067542(11)	0.322180(11)	Uani	0.01396(7)	4	1	d	.	.	.
O19	O	0.27044(5)	1.02281(3)	0.32096(3)	Uani	0.0200(2)	4	1	d	.	.	.
O29	O	0.27799(5)	1.10660(4)	0.31111(4)	Uani	0.0211(3)	4	1	d	.	.	.
O39	O	0.03758(4)	1.06496(3)	0.29890(3)	Uani	0.0159(2)	4	1	d	.	.	.
N19	N	0.15941(5)	1.06572(4)	0.28982(4)	Uani	0.0156(3)	4	1	d	.	.	.
C79	C	0.10038(6)	1.06785(4)	0.31558(4)	Uani	0.0134(3)	4	1	d	.	.	.
S110	S	-0.059599(15)	1.192786(11)	0.408533(10)	Uani	0.01465(7)	4	1	d	.	.	.
O110	O	-0.10018(5)	1.23525(4)	0.41621(3)	Uani	0.0208(3)	4	1	d	.	.	.
O210	O	-0.08943(5)	1.15111(4)	0.42896(3)	Uani	0.0215(3)	4	1	d	.	.	.
O310	O	0.04848(5)	1.17794(3)	0.30875(3)	Uani	0.0172(2)	4	1	d	.	.	.
N110	N	-0.04693(5)	1.18506(4)	0.35484(4)	Uani	0.0168(3)	4	1	d	.	.	.
C710	C	0.02449(6)	1.18587(4)	0.34694(4)	Uani	0.0145(3)	4	1	d	.	.	.
S111	S	0.218127(14)	0.337039(10)	0.338598(10)	Uani	0.01254(7)	4	1	d	.	.	.
O111	O	0.28029(4)	0.30681(3)	0.33779(3)	Uani	0.0181(2)	4	1	d	.	.	.
O211	O	0.23091(4)	0.38543(3)	0.32495(3)	Uani	0.0166(2)	4	1	d	.	.	.
O311	O	0.03194(5)	0.29685(3)	0.32185(3)	Uani	0.0179(2)	4	1	d	.	.	.
N111	N	0.14940(5)	0.31570(4)	0.30922(3)	Uani	0.0145(2)	4	1	d	.	.	.
C711	C	0.09193(6)	0.31031(4)	0.33636(4)	Uani	0.0132(3)	4	1	d	.	.	.
S112	S	-0.063195(15)	0.427113(11)	0.412761(11)	Uani	0.01558(7)	4	1	d	.	.	.
O112	O	-0.11225(5)	0.46617(4)	0.41780(3)	Uani	0.0210(3)	4	1	d	.	.	.
O212	O	-0.08903(5)	0.38269(3)	0.42980(3)	Uani	0.0206(3)	4	1	d	.	.	.
O312	O	0.06447(5)	0.42566(4)	0.32282(3)	Uani	0.0208(3)	4	1	d	.	.	.
N112	N	-0.03933(5)	0.42271(4)	0.36075(4)	Uani	0.0167(3)	4	1	d	.	.	.
C712	C	0.03297(6)	0.42907(4)	0.35883(4)	Uani	0.0153(3)	4	1	d	.	.	.
S114	S	-0.030608(15)	0.702137(12)	0.412033(10)	Uani	0.01503(7)	4	1	d	.	.	.
O114	O	-0.07138(5)	0.74344(4)	0.42362(3)	Uani	0.0220(3)	4	1	d	.	.	.
O214	O	-0.06386(5)	0.65805(4)	0.42358(3)	Uani	0.0212(3)	4	1	d	.	.	.
O314	O	0.08785(5)	0.70204(4)	0.31620(3)	Uani	0.0200(3)	4	1	d	.	.	.
N114	N	-0.01213(5)	0.70116(4)	0.35864(4)	Uani	0.0165(3)	4	1	d	.	.	.
C714	C	0.06001(6)	0.70289(4)	0.35410(4)	Uani	0.0146(3)	4	1	d	.	.	.
S115	S	0.247897(14)	0.824999(10)	0.331901(10)	Uani	0.01299(7)	4	1	d	.	.	.
O115	O	0.29161(5)	0.78317(3)	0.33230(3)	Uani	0.0200(3)	4	1	d	.	.	.
O215	O	0.28721(4)	0.86824(3)	0.32408(3)	Uani	0.0179(2)	4	1	d	.	.	.
O315	O	0.05536(4)	0.81863(3)	0.29887(3)	Uani	0.0164(2)	4	1	d	.	.	.
N115	N	0.17863(5)	0.82098(4)	0.29615(4)	Uani	0.0147(2)	4	1	d	.	.	.
C715	C	0.11611(6)	0.82190(4)	0.31870(4)	Uani	0.0133(3)	4	1	d	.	.	.
S116	S	-0.057450(15)	0.943291(11)	0.414126(10)	Uani	0.01476(7)	4	1	d	.	.	.
O116	O	-0.09734(5)	0.98488(4)	0.42638(3)	Uani	0.0206(3)	4	1	d	.	.	.
O216	O	-0.08409(5)	0.89988(4)	0.43266(3)	Uani	0.0208(3)	4	1	d	.	.	.
O316	O	0.03971(5)	0.94154(3)	0.30838(3)	Uani	0.0181(2)	4	1	d	.	.	.
N116	N	-0.05028(5)	0.93974(4)	0.35929(4)	Uani	0.0165(3)	4	1	d	.	.	.
C716	C	0.01976(6)	0.94312(4)	0.34832(4)	Uani	0.0147(3)	4	1	d	.	.	.
Na15	Na	-0.1086(2)	0.51422(16)	0.35054(16)	Uani	0.0191(12)	4	0.1237(8)	d	.	.	.
Na17	Na	-0.1419(3)	0.5805(2)	0.23032(19)	Uani	0.0325(18)	4	0.1237(8)	d	.	.	.
Na19	Na	0.0361(3)	0.5666(2)	0.24605(18)	Uani	0.0345(17)	4	0.1237(8)	d	.	.	.
O37w	O	-0.0514(5)	0.6134(3)	0.2799(4)	Uani	0.037(3)	4	0.1237(8)	d	.	.	.
Hao28	H	-0.1042(8)	0.9856(6)	0.3109(6)	Uiso	0.0196	4	1	d	.	.	.
Hbo28	H	-0.1385(8)	0.9843(6)	0.2664(6)	Uiso	0.0196	4	1	d	.	.	.
Hao24	H	-0.1314(10)	1.0487(7)	0.3954(7)	Uiso	0.0342	4	1	d	.	.	.
Hao27	H	0.1304(10)	0.9255(7)	0.0994(7)	Uiso	0.0337	4	1	d	.	.	.
Hao17	H	0.1512(9)	0.7221(7)	0.1202(6)	Uiso	0.0284	4	1	d	.	.	.
Hao22	H	-0.1485(10)	0.3350(7)	0.3860(7)	Uiso	0.0321	4	1	d	.	.	.
Hao18	H	-0.1020(8)	1.1484(6)	0.3037(6)	Uiso	0.019	4	1	d	.	.	.
Hbo18	H	-0.1388(8)	1.1476(6)	0.2615(6)	Uiso	0.019	4	1	d	.	.	.
Hao33	H	0.0484(8)	1.2649(6)	0.1850(6)	Uiso	0.0206	4	1	d	.	.	.
Hao13	H	-0.1459(9)	0.8048(6)	0.2033(6)	Uiso	0.0203	4	1	d	.	.	.
Hao21	H	0.1863(9)	0.6834(6)	0.3023(6)	Uiso	0.0218	4	1	d	.	.	.
Hao38	H	0.0488(10)	0.4733(7)	0.2108(7)	Uiso	0.0215	4	0.8763(8)	d	.	.	.
O43w	O	-0.1468(4)	0.5847(3)	0.3797(3)	Uani	0.023(2)	4	0.1237(8)	d	.	.	.
Hao23	H	-0.2551(9)	1.0945(6)	0.2164(6)	Uiso	0.0214	4	1	d	.	.	.
Hao15	H	-0.1365(8)	0.8931(6)	0.2635(6)	Uiso	0.0193	4	1	d	.	.	.
Hbo15	H	-0.1034(8)	0.8911(6)	0.3061(6)	Uiso	0.0193	4	1	d	.	.	.
Hao12	H	-0.1204(10)	0.8004(7)	0.3893(7)	Uiso	0.0311	4	1	d	.	.	.
Hao34	H	-0.0649(9)	0.7331(6)	0.3060(6)	Uiso	0.0236	4	1	d	.	.	.
Hao31	H	-0.1085(9)	0.2443(7)	0.3003(6)	Uiso	0.0277	4	1	d	.	.	.
O41w	O	0.0920(4)	0.6335(3)	0.2157(4)	Uani	0.028(3)	4	0.1237(8)	d	.	.	.
Hao32	H	0.1396(9)	1.2063(6)	0.2876(6)	Uiso	0.02	4	1	d	.	.	.
Hao29	H	0.2430(9)	0.9645(6)	0.2797(6)	Uiso	0.0204	4	1	d	.	.	.
Hbo29	H	0.2497(8)	0.9192(6)	0.2842(6)	Uiso	0.0204	4	1	d	.	.	.
Hbo25	H	0.1028(9)	0.3542(6)	0.2553(6)	Uiso	0.0231	4	1	d	.	.	.
Hao25	H	0.0469(9)	0.3810(6)	0.2534(6)	Uiso	0.0231	4	1	d	.	.	.
Hao30	H	0.1339(8)	1.0256(6)	0.2335(6)	Uiso	0.0188	4	1	d	.	.	.
Hao16	H	0.1205(10)	1.2169(7)	0.1050(7)	Uiso	0.0278	4	1	d	.	.	.
Hao20	H	0.1367(9)	1.1168(6)	0.2290(6)	Uiso	0.0204	4	1	d	.	.	.
Hbo20	H	0.0960(8)	1.1162(6)	0.1887(6)	Uiso	0.0204	4	1	d	.	.	.
Hbo14	H	0.1022(8)	0.8570(6)	0.1925(6)	Uiso	0.0191	4	1	d	.	.	.
Hao14	H	0.1423(8)	0.8624(6)	0.2344(6)	Uiso	0.0191	4	1	d	.	.	.
Hao11	H	-0.0681(9)	0.3870(6)	0.2983(6)	Uiso	0.0219	4	1	d	.	.	.
Hbo11	H	-0.0943(9)	0.3946(6)	0.2554(6)	Uiso	0.0219	4	1	d	.	.	.
Hao19	H	0.1680(10)	0.4713(7)	0.1409(7)	Uiso	0.0373	4	1	d	.	.	.
Hao26	H	0.1643(8)	0.7706(6)	0.2481(6)	Uiso	0.0208	4	1	d	.	.	.
Hbo26	H	0.1535(9)	0.7678(6)	0.2044(6)	Uiso	0.0208	4	1	d	.	.	.
Hbo10	H	-0.2280(9)	0.3641(6)	0.2067(6)	Uiso	0.0208	4	1	d	.	.	.
Hbo21	H	0.2279(9)	0.6495(6)	0.2962(6)	Uiso	0.0218	4	1	d	.	.	.
Hbo30	H	0.0952(8)	1.0229(6)	0.1907(6)	Uiso	0.0188	4	1	d	.	.	.
Hbo17	H	0.1457(9)	0.6754(7)	0.1190(6)	Uiso	0.0284	4	1	d	.	.	.
Hbo33	H	0.0232(9)	1.2264(6)	0.2011(6)	Uiso	0.0206	4	1	d	.	.	.
Hao10	H	-0.1836(9)	0.3294(6)	0.2002(6)	Uiso	0.0208	4	1	d	.	.	.
Hbo12	H	-0.1284(10)	0.8439(7)	0.3892(7)	Uiso	0.0311	4	1	d	.	.	.
Hbo13	H	-0.2003(9)	0.7766(6)	0.2058(6)	Uiso	0.0203	4	1	d	.	.	.
Hbo34	H	-0.1016(9)	0.7280(6)	0.2642(6)	Uiso	0.0236	4	1	d	.	.	.
Hbo27	H	0.1260(10)	0.9712(7)	0.0982(7)	Uiso	0.0337	4	1	d	.	.	.
Hbo23	H	-0.2459(9)	1.0493(6)	0.2152(6)	Uiso	0.0214	4	1	d	.	.	.
Hbo22	H	-0.1495(10)	0.2906(7)	0.3813(7)	Uiso	0.0321	4	1	d	.	.	.
Hbo19	H	0.1175(10)	0.4745(7)	0.1101(7)	Uiso	0.0373	4	1	d	.	.	.
Hbo32	H	0.1719(8)	1.2446(6)	0.2838(6)	Uiso	0.02	4	1	d	.	.	.
Hao35	H	-0.0358(9)	0.5250(7)	0.3046(6)	Uiso	0.03	4	1	d	.	.	.
Hbo38	H	0.0365(10)	0.4884(7)	0.2502(7)	Uiso	0.0215	4	0.8763(8)	d	.	.	.
Hbo24	H	-0.1358(10)	1.0907(7)	0.3950(7)	Uiso	0.0342	4	1	d	.	.	.
Hbo31	H	-0.1461(10)	0.2448(7)	0.2617(6)	Uiso	0.0277	4	1	d	.	.	.
Hbo16	H	0.1209(9)	1.1748(7)	0.1085(6)	Uiso	0.0278	4	1	d	.	.	.
Hbo35	H	-0.0659(9)	0.4835(7)	0.3057(6)	Uiso	0.03	4	1	d	.	.	.
Hbo40	H	0.0729(12)	0.6551(8)	0.2585(8)	Uiso	0.0353	4	0.8763(8)	d	.	.	.
O39w	O	0.0966(4)	0.4964(3)	0.2199(3)	Uani	0.022(2)	4	0.1237(8)	d	.	.	.
Hao40	H	0.0496(12)	0.6572(8)	0.2185(8)	Uiso	0.0353	4	0.8763(8)	d	.	.	.
Hao42	H	-0.1211(11)	0.5330(8)	0.3883(7)	Uiso	0.0278	4	0.8763(8)	d	.	.	.
Hbo42	H	-0.1729(11)	0.5366(8)	0.3614(7)	Uiso	0.0278	4	0.8763(8)	d	.	.	.
S1dia	S	0.20429(2)	0.54741(2)	0.32592(2)	Uani	0.01310(10)	4	0.8763(8)	d	.	.	.
O1dia	O	0.25412(6)	0.57836(4)	0.30419(4)	Uani	0.0225(3)	4	0.8763(8)	d	.	.	.
O2dia	O	0.22222(19)	0.49839(12)	0.32227(14)	Uani	0.0146(4)	4	0.8763(8)	d	.	.	.
O3dia	O	0.01560(5)	0.57816(4)	0.33654(4)	Uani	0.0237(3)	4	0.8763(8)	d	.	.	.
N1dia	N	0.12260(7)	0.55647(5)	0.30681(5)	Uani	0.0180(3)	4	0.8763(8)	d	.	.	.
C7dia	C	0.08158(7)	0.57008(5)	0.34128(5)	Uani	0.0154(3)	4	0.8763(8)	d	.	.	.
S1dib	S	0.1802(3)	0.54443(18)	0.32182(18)	Uani	0.0252(11)	4	0.1237(8)	d	.	.	.
O1dib	O	0.2141(5)	0.5787(3)	0.2918(3)	Uani	0.0225(3)	4	0.1237(8)	d	.	.	.
O2dib	O	0.2126(15)	0.4934(11)	0.3188(12)	Uani	0.028(5)	4	0.1237(8)	d	.	.	.
O3dib	O	0.0029(4)	0.5538(3)	0.3655(3)	Uani	0.0237(3)	4	0.1237(8)	d	.	.	.
N1dib	N	0.0966(5)	0.5427(4)	0.3196(3)	Uani	0.025(3)	4	0.1237(8)	d	.	.	.
C7dib	C	0.0681(5)	0.5551(5)	0.3594(4)	Uani	0.021(3)	4	0.1237(8)	d	.	.	.
C1a	C	-0.04797(3)	1.078592(18)	0.07310(2)	Uani	0.0140(12)	4	1	d	.	.	.
C2a	C	-0.08242(3)	1.073767(18)	0.11383(2)	Uani	0.0140(12)	4	1	d	.	.	.
C3a	C	-0.15674(4)	1.077304(18)	0.11412(3)	Uani	0.0175(13)	4	1	d	.	.	.
C4a	C	-0.19512(4)	1.085804(18)	0.07236(3)	Uani	0.0203(12)	4	1	d	.	.	.
C5a	C	-0.15998(4)	1.090617(18)	0.03149(3)	Uani	0.0204(12)	4	1	d	.	.	.
C6a	C	-0.08497(4)	1.087048(18)	0.03119(3)	Uani	0.0176(13)	4	1	d	.	.	.
H1c3a	H	-0.180917	1.074016	0.142099	Uani	0.020(3)	4	1	d	.	.	.
H1c4a	H	-0.246577	1.088401	0.071635	Uani	0.024(2)	4	1	d	.	.	.
H1c5a	H	-0.187717	1.096451	0.003249	Uani	0.024(2)	4	1	d	.	.	.
H1c6a	H	-0.060379	1.090293	0.003362	Uani	0.020(3)	4	1	d	.	.	.
C1b	C	-0.20518(5)	1.20152(7)	0.11717(2)	Uani	0.0139(13)	4	1	d	.	.	.
C2b	C	-0.13116(5)	1.19578(7)	0.12406(2)	Uani	0.0138(13)	4	1	d	.	.	.
C3b	C	-0.08666(5)	1.20112(12)	0.08791(3)	Uani	0.0166(14)	4	1	d	.	.	.
C4b	C	-0.11878(6)	1.21237(6)	0.04483(3)	Uani	0.0183(13)	4	1	d	.	.	.
C5b	C	-0.19338(6)	1.21808(7)	0.03821(3)	Uani	0.0187(13)	4	1	d	.	.	.
C6b	C	-0.23832(5)	1.21269(13)	0.07469(3)	Uani	0.0171(14)	4	1	d	.	.	.
H1c3b	H	-0.035508	1.19722	0.092385	Uani	0.022(3)	4	1	d	.	.	.
H1c4b	H	-0.089176	1.216254	0.019265	Uani	0.024(2)	4	1	d	.	.	.
H1c5b	H	-0.214047	1.225815	0.008205	Uani	0.025(2)	4	1	d	.	.	.
H1c6b	H	-0.28951	1.216534	0.070499	Uani	0.023(3)	4	1	d	.	.	.
C1c	C	-0.06068(4)	0.32456(3)	0.05970(3)	Uani	0.0140(13)	4	1	d	.	.	.
C2c	C	-0.10462(4)	0.32457(3)	0.09660(3)	Uani	0.0141(13)	4	1	d	.	.	.
C3c	C	-0.17811(5)	0.33221(4)	0.08974(3)	Uani	0.0170(14)	4	1	d	.	.	.
C4c	C	-0.20587(5)	0.33979(3)	0.04482(3)	Uani	0.0194(13)	4	1	d	.	.	.
C5c	C	-0.16121(5)	0.33972(3)	0.00786(3)	Uani	0.0194(13)	4	1	d	.	.	.
C6c	C	-0.08703(5)	0.33202(4)	0.01478(3)	Uani	0.0169(14)	4	1	d	.	.	.
H1c3c	H	-0.208806	0.332267	0.115029	Uani	0.022(3)	4	1	d	.	.	.
H1c4c	H	-0.25652	0.345157	0.03916	Uani	0.026(3)	4	1	d	.	.	.
H1c5c	H	-0.181735	0.345034	-0.022682	Uani	0.026(3)	4	1	d	.	.	.
H1c6c	H	-0.055971	0.331902	-0.010324	Uani	0.022(3)	4	1	d	.	.	.
C1d	C	-0.18102(6)	0.46019(13)	0.11645(2)	Uani	0.0161(14)	4	1	d	.	.	.
C2d	C	-0.10769(6)	0.45066(13)	0.11780(2)	Uani	0.0152(14)	4	1	d	.	.	.
C3d	C	-0.07094(9)	0.4506(3)	0.07778(3)	Uani	0.0188(15)	4	1	d	.	.	.
C4d	C	-0.11008(7)	0.46039(12)	0.03657(3)	Uani	0.0230(14)	4	1	d	.	.	.
C5d	C	-0.18394(7)	0.46995(13)	0.03552(3)	Uani	0.0235(14)	4	1	d	.	.	.
C6d	C	-0.22104(9)	0.4700(3)	0.07592(4)	Uani	0.0202(15)	4	1	d	.	.	.
H1c3d	H	-0.020317	0.444069	0.078424	Uani	0.025(3)	4	1	d	.	.	.
H1c4d	H	-0.085921	0.460574	0.008401	Uani	0.032(3)	4	1	d	.	.	.
H1c5d	H	-0.209539	0.476565	0.006691	Uani	0.033(3)	4	1	d	.	.	.
H1c6d	H	-0.271658	0.47651	0.075563	Uani	0.027(3)	4	1	d	.	.	.
C1e	C	-0.02684(4)	0.57960(4)	0.06572(3)	Uani	0.0147(15)	4	1	d	.	.	.
C2e	C	-0.07210(4)	0.57443(4)	0.10160(3)	Uani	0.0150(15)	4	1	d	.	.	.
C3e	C	-0.14626(5)	0.57655(5)	0.09351(3)	Uani	0.0180(17)	4	1	d	.	.	.
C4e	C	-0.17331(5)	0.58398(4)	0.04842(3)	Uani	0.0203(15)	4	1	d	.	.	.
C5e	C	-0.12732(5)	0.58914(4)	0.01249(3)	Uani	0.0201(15)	4	1	d	.	.	.
C6e	C	-0.05247(5)	0.58701(5)	0.02064(3)	Uani	0.0176(17)	4	1	d	.	.	.
H1c3e	H	-0.177865	0.573014	0.118099	Uani	0.029(3)	4	1	d	.	.	.
H1c4e	H	-0.224409	0.585583	0.041921	Uani	0.033(3)	4	1	d	.	.	.
H1c5e	H	-0.147395	0.594223	-0.018205	Uani	0.033(3)	4	1	d	.	.	.
H1c6e	H	-0.020501	0.590508	-0.003754	Uani	0.028(4)	4	1	d	.	.	.
C1f	C	-0.17907(5)	0.69250(8)	0.12021(2)	Uani	0.0153(15)	4	1	d	.	.	.
C2f	C	-0.10489(5)	0.69877(8)	0.12388(2)	Uani	0.0147(15)	4	1	d	.	.	.
C3f	C	-0.06772(5)	0.71017(16)	0.08555(4)	Uani	0.0189(16)	4	1	d	.	.	.
C4f	C	-0.10730(6)	0.71505(8)	0.04365(3)	Uani	0.0225(15)	4	1	d	.	.	.
C5f	C	-0.18201(6)	0.70867(9)	0.04027(3)	Uani	0.0237(15)	4	1	d	.	.	.
C6f	C	-0.21954(5)	0.69716(17)	0.07895(4)	Uani	0.0207(16)	4	1	d	.	.	.
H1c3f	H	-0.016512	0.714557	0.0878	Uani	0.029(3)	4	1	d	.	.	.
H1c4f	H	-0.08286	0.722923	0.016625	Uani	0.035(3)	4	1	d	.	.	.
H1c5f	H	-0.207899	0.712242	0.011009	Uani	0.037(3)	4	1	d	.	.	.
H1c6f	H	-0.270741	0.692715	0.076991	Uani	0.032(3)	4	1	d	.	.	.
C1g	C	-0.02619(4)	0.82657(4)	0.06962(3)	Uani	0.0145(17)	4	1	d	.	.	.
C2g	C	-0.06769(4)	0.82642(4)	0.10769(3)	Uani	0.0144(17)	4	1	d	.	.	.
C3g	C	-0.14183(5)	0.83176(4)	0.10249(3)	Uani	0.0171(19)	4	1	d	.	.	.
C4g	C	-0.17275(5)	0.83723(3)	0.05802(3)	Uani	0.0206(17)	4	1	d	.	.	.
C5g	C	-0.13053(5)	0.83734(4)	0.01987(3)	Uani	0.0212(17)	4	1	d	.	.	.
C6g	C	-0.05570(5)	0.83195(4)	0.02511(3)	Uani	0.0179(19)	4	1	d	.	.	.
H1c3g	H	-0.170859	0.831696	0.128597	Uani	0.032(4)	4	1	d	.	.	.
H1c4g	H	-0.223917	0.840996	0.053494	Uani	0.038(3)	4	1	d	.	.	.
H1c5g	H	-0.15321	0.841174	-0.010341	Uani	0.039(3)	4	1	d	.	.	.
H1c6g	H	-0.02629	0.831977	-0.000825	Uani	0.033(4)	4	1	d	.	.	.
C1h	C	-0.18413(4)	0.95305(6)	0.12044(2)	Uani	0.0141(14)	4	1	d	.	.	.
C2h	C	-0.11141(5)	0.94886(6)	0.13364(2)	Uani	0.0139(14)	4	1	d	.	.	.
C3h	C	-0.05968(4)	0.95337(11)	0.10158(3)	Uani	0.0171(15)	4	1	d	.	.	.
C4h	C	-0.08328(6)	0.96217(6)	0.05607(3)	Uani	0.0193(14)	4	1	d	.	.	.
C5h	C	-0.15664(6)	0.96633(6)	0.04307(3)	Uani	0.0193(14)	4	1	d	.	.	.
C6h	C	-0.20886(5)	0.96178(11)	0.07542(3)	Uani	0.0174(15)	4	1	d	.	.	.
H1c3h	H	-0.00937	0.950527	0.110425	Uani	0.024(3)	4	1	d	.	.	.
H1c4h	H	-0.04857	0.965427	0.033231	Uani	0.027(3)	4	1	d	.	.	.
H1c5h	H	-0.171367	0.972386	0.011516	Uani	0.027(3)	4	1	d	.	.	.
H1c6h	H	-0.259274	0.964576	0.066861	Uani	0.024(3)	4	1	d	.	.	.
C1i	C	0.19282(5)	1.07538(8)	0.37540(2)	Uani	0.0149(15)	4	1	d	.	.	.
C2i	C	0.11878(5)	1.07404(8)	0.36586(2)	Uani	0.0141(15)	4	1	d	.	.	.
C3i	C	0.07196(4)	1.07885(15)	0.40084(3)	Uani	0.0170(17)	4	1	d	.	.	.
C4i	C	0.10180(6)	1.08503(8)	0.44549(3)	Uani	0.0200(15)	4	1	d	.	.	.
C5i	C	0.17644(6)	1.08634(8)	0.45478(3)	Uani	0.0206(16)	4	1	d	.	.	.
C6i	C	0.22371(4)	1.08149(15)	0.41948(4)	Uani	0.0186(17)	4	1	d	.	.	.
H1c3i	H	0.020782	1.07796	0.394536	Uani	0.027(3)	4	1	d	.	.	.
H1c4i	H	0.070569	1.088443	0.470291	Uani	0.032(3)	4	1	d	.	.	.
H1c5i	H	0.195506	1.090637	0.485816	Uani	0.033(3)	4	1	d	.	.	.
H1c6i	H	0.274953	1.082337	0.425497	Uani	0.030(4)	4	1	d	.	.	.
C1j	C	0.03124(4)	1.20016(3)	0.42788(3)	Uani	0.0142(15)	4	1	d	.	.	.
C2j	C	0.07216(4)	1.19644(3)	0.38971(3)	Uani	0.0140(15)	4	1	d	.	.	.
C3j	C	0.14635(5)	1.20184(4)	0.39403(3)	Uani	0.0165(17)	4	1	d	.	.	.
C4j	C	0.17791(5)	1.21105(3)	0.43772(3)	Uani	0.0186(15)	4	1	d	.	.	.
C5j	C	0.13628(5)	1.21474(3)	0.47598(3)	Uani	0.0185(15)	4	1	d	.	.	.
C6j	C	0.06140(5)	1.20930(4)	0.47164(3)	Uani	0.0168(17)	4	1	d	.	.	.
H1c3j	H	0.174973	1.199319	0.367838	Uani	0.029(3)	4	1	d	.	.	.
H1c4j	H	0.22913	1.214926	0.441619	Uani	0.033(3)	4	1	d	.	.	.
H1c5j	H	0.159404	1.2211	0.505639	Uani	0.032(3)	4	1	d	.	.	.
H1c6j	H	0.032393	1.211762	0.49765	Uani	0.029(4)	4	1	d	.	.	.
C1k	C	0.18188(5)	0.33507(7)	0.39299(2)	Uani	0.0129(11)	4	1	d	.	.	.
C2k	C	0.10995(6)	0.32247(7)	0.38568(2)	Uani	0.0124(11)	4	1	d	.	.	.
C3k	C	0.06509(7)	0.32098(14)	0.42198(3)	Uani	0.0148(12)	4	1	d	.	.	.
C4k	C	0.09469(6)	0.33251(7)	0.46563(3)	Uani	0.0170(11)	4	1	d	.	.	.
C5k	C	0.16719(6)	0.34516(8)	0.47268(3)	Uani	0.0172(12)	4	1	d	.	.	.
C6k	C	0.21249(7)	0.34666(15)	0.43605(3)	Uani	0.0155(13)	4	1	d	.	.	.
H1c3k	H	0.015374	0.312317	0.417213	Uani	0.018(3)	4	1	d	.	.	.
H1c4k	H	0.064788	0.331752	0.491311	Uani	0.022(2)	4	1	d	.	.	.
H1c5k	H	0.18615	0.352924	0.503073	Uani	0.022(2)	4	1	d	.	.	.
H1c6k	H	0.262262	0.35529	0.440523	Uani	0.019(3)	4	1	d	.	.	.
C1l	C	0.02252(4)	0.44110(4)	0.43912(3)	Uani	0.0160(12)	4	1	d	.	.	.
C2l	C	0.07050(4)	0.44132(4)	0.40438(3)	Uani	0.0147(12)	4	1	d	.	.	.
C3l	C	0.14255(5)	0.45207(5)	0.41401(3)	Uani	0.0173(13)	4	1	d	.	.	.
C4l	C	0.16470(5)	0.46253(4)	0.45943(3)	Uani	0.0210(12)	4	1	d	.	.	.
C5l	C	0.11600(5)	0.46221(4)	0.49420(3)	Uani	0.0230(12)	4	1	d	.	.	.
C6l	C	0.04328(5)	0.45137(5)	0.48450(3)	Uani	0.0207(14)	4	1	d	.	.	.
H1c3l	H	0.176007	0.452303	0.390219	Uani	0.022(3)	4	1	d	.	.	.
H1c4l	H	0.214253	0.470076	0.466982	Uani	0.028(2)	4	1	d	.	.	.
H1c5l	H	0.132708	0.469544	0.525157	Uani	0.031(2)	4	1	d	.	.	.
H1c6l	H	0.009482	0.45106	0.50809	Uani	0.028(3)	4	1	d	.	.	.
C1m	C	0.05857(4)	0.70639(3)	0.43594(3)	Uani	0.0137(12)	4	1	d	.	.	.
C2m	C	0.10334(4)	0.70601(3)	0.39946(3)	Uani	0.0141(12)	4	1	d	.	.	.
C3m	C	0.17738(5)	0.70980(4)	0.40727(3)	Uani	0.0173(13)	4	1	d	.	.	.
C4m	C	0.20484(5)	0.71396(3)	0.45268(3)	Uani	0.0198(12)	4	1	d	.	.	.
C5m	C	0.15934(5)	0.71432(4)	0.48921(3)	Uani	0.0189(12)	4	1	d	.	.	.
C6m	C	0.08460(5)	0.71049(5)	0.48134(3)	Uani	0.0159(14)	4	1	d	.	.	.
H1c3m	H	0.208654	0.709558	0.382278	Uani	0.021(3)	4	1	d	.	.	.
H1c4m	H	0.255866	0.716635	0.459	Uani	0.025(2)	4	1	d	.	.	.
H1c5m	H	0.179675	0.717228	0.520116	Uani	0.023(2)	4	1	d	.	.	.
H1c6m	H	0.052961	0.710703	0.506145	Uani	0.018(3)	4	1	d	.	.	.
C1n	C	0.20130(5)	0.83026(7)	0.38256(2)	Uani	0.0143(14)	4	1	d	.	.	.
C2n	C	0.12831(5)	0.82727(7)	0.36973(2)	Uani	0.0143(14)	4	1	d	.	.	.
C3n	C	0.07729(5)	0.83077(12)	0.40236(3)	Uani	0.0185(16)	4	1	d	.	.	.
C4n	C	0.10188(6)	0.83733(6)	0.44806(3)	Uani	0.0219(14)	4	1	d	.	.	.
C5n	C	0.17550(6)	0.84030(7)	0.46068(3)	Uani	0.0224(14)	4	1	d	.	.	.
C6n	C	0.22701(5)	0.83677(12)	0.42775(3)	Uani	0.0190(16)	4	1	d	.	.	.
H1c3n	H	0.026803	0.828736	0.393776	Uani	0.026(3)	4	1	d	.	.	.
H1c4n	H	0.067676	0.839853	0.471293	Uani	0.031(3)	4	1	d	.	.	.
H1c5n	H	0.190915	0.844825	0.492378	Uani	0.032(3)	4	1	d	.	.	.
H1c6n	H	0.277592	0.838768	0.436053	Uani	0.027(3)	4	1	d	.	.	.
C1o	C	0.03487(4)	0.95116(3)	0.43006(3)	Uani	0.0149(15)	4	1	d	.	.	.
C2o	C	0.07136(4)	0.94934(3)	0.38988(3)	Uani	0.0150(15)	4	1	d	.	.	.
C3o	C	0.14564(5)	0.95409(4)	0.39123(3)	Uani	0.0183(16)	4	1	d	.	.	.
C4o	C	0.18188(4)	0.96070(3)	0.43404(4)	Uani	0.0213(15)	4	1	d	.	.	.
C5o	C	0.14468(4)	0.96249(3)	0.47433(4)	Uani	0.0214(15)	4	1	d	.	.	.
C6o	C	0.06970(5)	0.95770(4)	0.47299(3)	Uani	0.0184(17)	4	1	d	.	.	.
H1c3o	H	0.171234	0.952874	0.363645	Uani	0.028(3)	4	1	d	.	.	.
H1c4o	H	0.233267	0.964088	0.435896	Uani	0.034(3)	4	1	d	.	.	.
H1c5o	H	0.170968	0.96708	0.503323	Uani	0.034(3)	4	1	d	.	.	.
H1c6o	H	0.043718	0.958873	0.500413	Uani	0.028(4)	4	1	d	.	.	.
C1p	C	0.19497(6)	0.56456(8)	0.38341(3)	Uani	0.0120(14)	4	0.8763(8)	d	.	.	.
C2p	C	0.12249(7)	0.57482(8)	0.38687(3)	Uani	0.0122(14)	4	0.8763(8)	d	.	.	.
C3p	C	0.09723(7)	0.58996(15)	0.42818(4)	Uani	0.0163(15)	4	0.8763(8)	d	.	.	.
C4p	C	0.14691(7)	0.59443(8)	0.46571(3)	Uani	0.0194(14)	4	0.8763(8)	d	.	.	.
C5p	C	0.21982(7)	0.58402(8)	0.46191(3)	Uani	0.0213(14)	4	0.8763(8)	d	.	.	.
C6p	C	0.24533(7)	0.56874(15)	0.42022(4)	Uani	0.0179(16)	4	0.8763(8)	d	.	.	.
H1c3p	H	0.047271	0.597111	0.430854	Uani	0.021(3)	4	0.8763(8)	d	.	.	.
H1c4p	H	0.130799	0.604844	0.494671	Uani	0.025(3)	4	0.8763(8)	d	.	.	.
H1c5p	H	0.25282	0.58741	0.488284	Uani	0.029(3)	4	0.8763(8)	d	.	.	.
H1c6p	H	0.295197	0.561513	0.417268	Uani	0.023(3)	4	0.8763(8)	d	.	.	.
C1q	C	0.1895(3)	0.5644(4)	0.37939(17)	Uani	0.03(2)	4	0.1237(8)	d	.	.	.
C2q	C	0.1220(3)	0.5697(4)	0.39667(17)	Uani	0.02(2)	4	0.1237(8)	d	.	.	.
C3q	C	0.11516(17)	0.5860(7)	0.4411(2)	Uani	0.02(2)	4	0.1237(8)	d	.	.	.
C4q	C	0.1781(3)	0.5967(4)	0.46743(16)	Uani	0.02(2)	4	0.1237(8)	d	.	.	.
C5q	C	0.2459(3)	0.5912(4)	0.44974(17)	Uani	0.02(2)	4	0.1237(8)	d	.	.	.
C6q	C	0.25275(17)	0.5749(7)	0.4049(3)	Uani	0.03(2)	4	0.1237(8)	d	.	.	.
H1c3q	H	0.068747	0.589734	0.45326	Uani	0.06(5)	4	0.1237(8)	d	.	.	.
H1c4q	H	0.174854	0.607984	0.498248	Uani	0.06(4)	4	0.1237(8)	d	.	.	.
H1c5q	H	0.288284	0.598875	0.468625	Uani	0.06(4)	4	0.1237(8)	d	.	.	.
H1c6q	H	0.298962	0.571009	0.392488	Uani	0.07(5)	4	0.1237(8)	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
Na1	Na	0.0101(2)	0.0193(2)	0.0183(2)	0.00201(17)	0.00348(17)	0.00084(19)
Na2	Na	0.0111(2)	0.0178(2)	0.0173(2)	-0.00145(17)	0.00312(17)	-0.00012(18)
Na3	Na	0.0113(2)	0.0186(2)	0.0159(2)	0.00063(17)	0.00248(17)	0.00065(18)
Na4	Na	0.0112(2)	0.0173(2)	0.0179(2)	0.00030(17)	0.00275(17)	0.00009(18)
Na5	Na	0.0115(2)	0.0161(2)	0.0192(2)	0.00089(17)	0.00303(17)	-0.00016(18)
Na6	Na	0.0117(2)	0.0152(2)	0.0198(2)	-0.00024(17)	0.00218(17)	-0.00003(18)
Na7	Na	0.0106(2)	0.0186(2)	0.0182(2)	0.00179(17)	0.00176(17)	-0.00061(19)
Na8	Na	0.0145(2)	0.0196(3)	0.0196(2)	0.00294(18)	0.00151(18)	-0.0028(2)
Na9	Na	0.0115(2)	0.0157(2)	0.0198(2)	-0.00040(17)	0.00297(17)	0.00040(19)
Na10	Na	0.0121(2)	0.0193(2)	0.0195(2)	0.00000(18)	0.00378(17)	-0.00065(19)
Na11	Na	0.0114(2)	0.0234(3)	0.0162(2)	0.00050(18)	0.00146(17)	-0.0011(2)
Na12	Na	0.0118(2)	0.0266(3)	0.0337(3)	-0.0001(2)	0.0017(2)	-0.0117(2)
Na13	Na	0.0104(2)	0.0215(3)	0.0191(2)	-0.00122(18)	0.00393(17)	0.0009(2)
Na14	Na	0.0114(2)	0.0184(3)	0.0176(3)	0.0009(2)	0.00116(19)	-0.0016(2)
Na16	Na	0.0120(3)	0.0330(4)	0.0191(3)	-0.0018(2)	0.0044(2)	-0.0060(3)
Na18	Na	0.0178(3)	0.0182(3)	0.0165(3)	0.0009(2)	0.0001(2)	0.0000(2)
O10w	O	0.0121(4)	0.0191(4)	0.0214(4)	0.0007(3)	0.0055(3)	0.0014(3)
O11w	O	0.0189(4)	0.0194(4)	0.0163(4)	0.0006(3)	0.0004(3)	-0.0015(3)
O12w	O	0.0303(5)	0.0223(5)	0.0247(5)	0.0000(4)	-0.0030(4)	-0.0021(4)
O13w	O	0.0112(4)	0.0188(4)	0.0212(4)	0.0003(3)	0.0044(3)	-0.0022(3)
O14w	O	0.0117(3)	0.0185(4)	0.0179(4)	0.0001(3)	0.0027(3)	-0.0004(3)
O15w	O	0.0126(4)	0.0177(4)	0.0181(4)	-0.0001(3)	0.0027(3)	-0.0003(3)
O16w	O	0.0264(5)	0.0191(5)	0.0236(5)	-0.0009(4)	-0.0030(4)	-0.0013(4)
O17w	O	0.0239(5)	0.0221(5)	0.0245(5)	0.0015(4)	-0.0028(4)	0.0006(4)
O18w	O	0.0119(3)	0.0183(4)	0.0172(4)	-0.0010(3)	0.0012(3)	-0.0008(3)
O19w	O	0.0280(5)	0.0229(5)	0.0407(7)	-0.0069(4)	-0.0129(5)	0.0086(5)
O20w	O	0.0134(4)	0.0183(4)	0.0194(4)	0.0000(3)	0.0018(3)	0.0001(3)
O21w	O	0.0132(4)	0.0184(4)	0.0234(5)	-0.0010(3)	0.0062(3)	0.0006(4)
O22w	O	0.0316(5)	0.0213(5)	0.0266(5)	-0.0002(4)	-0.0042(4)	0.0034(4)
O23w	O	0.0170(4)	0.0177(4)	0.0193(4)	0.0000(3)	0.0038(3)	-0.0001(3)
O24w	O	0.0366(6)	0.0200(5)	0.0278(6)	-0.0010(4)	-0.0079(4)	-0.0002(4)
O25w	O	0.0170(4)	0.0233(5)	0.0176(4)	0.0064(3)	0.0028(3)	0.0007(3)
O26w	O	0.0184(4)	0.0178(4)	0.0166(4)	-0.0003(3)	0.0061(3)	0.0004(3)
O27w	O	0.0359(6)	0.0203(5)	0.0268(5)	0.0030(4)	-0.0086(4)	-0.0005(4)
O28w	O	0.0125(4)	0.0183(4)	0.0184(4)	0.0002(3)	0.0028(3)	0.0001(3)
O29w	O	0.0166(4)	0.0176(4)	0.0171(4)	-0.0001(3)	0.0032(3)	-0.0002(3)
O30w	O	0.0120(3)	0.0173(4)	0.0179(4)	0.0012(3)	0.0015(3)	-0.0002(3)
O31w	O	0.0202(5)	0.0199(5)	0.0298(6)	-0.0034(4)	0.0070(4)	0.0000(4)
O32w	O	0.0124(4)	0.0178(4)	0.0202(4)	-0.0009(3)	0.0049(3)	-0.0011(3)
O33w	O	0.0129(4)	0.0187(4)	0.0201(4)	0.0006(3)	0.0029(3)	0.0031(3)
O34w	O	0.0163(4)	0.0221(5)	0.0201(4)	0.0022(3)	-0.0022(3)	-0.0009(4)
O35w	O	0.0215(5)	0.0209(5)	0.0326(6)	-0.0035(4)	0.0017(4)	-0.0009(4)
O36w	O	0.0119(4)	0.0222(5)	0.0184(5)	0.0021(4)	0.0044(4)	0.0007(4)
O38w	O	0.0156(5)	0.0201(5)	0.0182(5)	-0.0003(4)	0.0014(4)	-0.0027(4)
O40w	O	0.0385(7)	0.0240(6)	0.0241(6)	0.0135(5)	-0.0118(6)	-0.0074(5)
O42w	O	0.0216(5)	0.0219(6)	0.0257(6)	-0.0025(4)	-0.0015(4)	0.0024(5)
S11	S	0.01001(10)	0.01620(12)	0.01459(12)	-0.00011(9)	0.00217(9)	0.00057(10)
O11	O	0.0168(4)	0.0202(4)	0.0216(4)	-0.0053(3)	0.0029(3)	0.0016(3)
O21	O	0.0159(4)	0.0197(4)	0.0191(4)	0.0033(3)	0.0045(3)	-0.0016(3)
O31	O	0.0171(4)	0.0213(4)	0.0145(4)	0.0019(3)	0.0047(3)	0.0012(3)
N11	N	0.0112(4)	0.0206(5)	0.0147(4)	0.0012(3)	0.0021(3)	0.0005(4)
C71	C	0.0124(4)	0.0145(5)	0.0147(5)	0.0013(4)	0.0021(3)	0.0001(4)
S12	S	0.01240(11)	0.01587(13)	0.01776(13)	0.00281(9)	0.00463(9)	0.00160(10)
O12	O	0.0132(4)	0.0222(5)	0.0273(5)	-0.0027(3)	0.0035(3)	0.0060(4)
O22	O	0.0310(5)	0.0224(5)	0.0297(6)	0.0122(4)	0.0127(4)	0.0003(4)
O32	O	0.0120(4)	0.0233(5)	0.0241(5)	-0.0013(3)	-0.0030(3)	0.0050(4)
N12	N	0.0153(4)	0.0213(5)	0.0167(5)	-0.0002(4)	0.0021(3)	0.0018(4)
C72	C	0.0132(5)	0.0151(5)	0.0175(5)	-0.0009(4)	0.0003(4)	0.0016(4)
S13	S	0.01084(11)	0.01675(13)	0.01331(12)	0.00032(9)	0.00296(9)	0.00053(9)
O13	O	0.0137(4)	0.0223(5)	0.0206(4)	-0.0046(3)	0.0025(3)	0.0023(3)
O23	O	0.0184(4)	0.0205(4)	0.0177(4)	0.0045(3)	0.0055(3)	-0.0014(3)
O33	O	0.0121(4)	0.0280(5)	0.0139(4)	0.0026(3)	0.0041(3)	0.0005(3)
N13	N	0.0095(4)	0.0206(5)	0.0147(4)	0.0018(3)	0.0022(3)	0.0002(4)
C73	C	0.0104(4)	0.0174(5)	0.0143(5)	0.0011(4)	0.0026(3)	-0.0001(4)
S14	S	0.01073(11)	0.01817(13)	0.02226(14)	0.00328(10)	0.00680(10)	0.00356(11)
O14	O	0.0131(4)	0.0218(5)	0.0397(6)	0.0006(3)	0.0112(4)	0.0077(4)
O24	O	0.0155(4)	0.0202(4)	0.0248(5)	0.0055(3)	0.0071(3)	-0.0003(4)
O34	O	0.0117(4)	0.0286(5)	0.0232(5)	0.0073(3)	0.0023(3)	-0.0001(4)
N14	N	0.0140(4)	0.0229(5)	0.0195(5)	0.0060(4)	0.0067(4)	0.0039(4)
C74	C	0.0117(4)	0.0180(5)	0.0184(5)	0.0032(4)	0.0044(4)	0.0004(4)
S15	S	0.01051(11)	0.02178(14)	0.01436(12)	0.00022(10)	0.00236(9)	0.00256(10)
O15	O	0.0173(4)	0.0286(5)	0.0218(5)	-0.0087(4)	0.0004(3)	0.0047(4)
O25	O	0.0190(4)	0.0297(5)	0.0188(4)	0.0092(4)	0.0057(3)	0.0023(4)
O35	O	0.0206(4)	0.0365(6)	0.0168(4)	0.0022(4)	0.0078(3)	0.0007(4)
N15	N	0.0127(4)	0.0250(5)	0.0149(4)	0.0000(4)	0.0018(3)	0.0017(4)
C75	C	0.0151(5)	0.0191(5)	0.0156(5)	0.0008(4)	0.0041(4)	-0.0013(4)
S16	S	0.01154(11)	0.01673(13)	0.01923(13)	-0.00247(9)	0.00598(9)	-0.00269(10)
O16	O	0.0227(5)	0.0195(5)	0.0293(5)	-0.0082(4)	0.0128(4)	-0.0041(4)
O26	O	0.0142(4)	0.0241(5)	0.0289(5)	0.0007(3)	0.0091(3)	-0.0064(4)
O36	O	0.0110(4)	0.0243(5)	0.0274(5)	0.0005(3)	-0.0018(3)	-0.0039(4)
N16	N	0.0154(4)	0.0200(5)	0.0191(5)	-0.0006(4)	0.0025(4)	-0.0009(4)
C76	C	0.0110(4)	0.0152(5)	0.0207(5)	0.0001(4)	0.0014(4)	-0.0021(4)
S17	S	0.00936(10)	0.01696(13)	0.01515(12)	-0.00045(9)	0.00331(9)	-0.00014(10)
O17	O	0.0141(4)	0.0208(4)	0.0227(4)	-0.0047(3)	0.0051(3)	0.0009(3)
O27	O	0.0165(4)	0.0188(4)	0.0208(4)	0.0035(3)	0.0049(3)	-0.0011(3)
O37	O	0.0127(4)	0.0255(5)	0.0150(4)	-0.0024(3)	0.0048(3)	-0.0018(3)
N17	N	0.0089(4)	0.0232(5)	0.0163(4)	-0.0011(3)	0.0032(3)	-0.0008(4)
C77	C	0.0110(4)	0.0175(5)	0.0165(5)	-0.0019(4)	0.0032(4)	-0.0013(4)
S18	S	0.01005(11)	0.01477(12)	0.01633(12)	-0.00053(9)	0.00287(9)	-0.00001(10)
O18	O	0.0151(4)	0.0186(4)	0.0252(5)	-0.0053(3)	0.0021(3)	0.0021(4)
O28	O	0.0173(4)	0.0196(4)	0.0234(5)	0.0040(3)	0.0036(3)	-0.0033(4)
O38	O	0.0111(3)	0.0189(4)	0.0201(4)	-0.0001(3)	-0.0010(3)	0.0009(3)
N18	N	0.0123(4)	0.0208(5)	0.0154(4)	-0.0012(3)	0.0022(3)	0.0008(4)
C78	C	0.0114(4)	0.0138(5)	0.0174(5)	-0.0003(3)	0.0014(4)	-0.0004(4)
S19	S	0.00909(10)	0.01484(12)	0.01801(13)	0.00014(9)	0.00121(9)	-0.00108(10)
O19	O	0.0149(4)	0.0181(4)	0.0267(5)	0.0052(3)	-0.0005(3)	-0.0039(4)
O29	O	0.0149(4)	0.0208(5)	0.0278(5)	-0.0057(3)	0.0020(3)	0.0022(4)
O39	O	0.0092(3)	0.0189(4)	0.0194(4)	0.0003(3)	-0.0003(3)	-0.0008(3)
N19	N	0.0106(4)	0.0201(5)	0.0162(4)	0.0005(3)	0.0015(3)	-0.0014(4)
C79	C	0.0104(4)	0.0142(5)	0.0157(5)	0.0009(3)	0.0011(3)	-0.0001(4)
S110	S	0.01023(11)	0.01868(13)	0.01535(12)	-0.00157(9)	0.00331(9)	-0.00193(10)
O110	O	0.0151(4)	0.0252(5)	0.0225(5)	0.0055(3)	0.0029(3)	-0.0027(4)
O210	O	0.0201(4)	0.0236(5)	0.0214(5)	-0.0084(4)	0.0073(3)	-0.0013(4)
O310	O	0.0143(4)	0.0225(4)	0.0153(4)	-0.0035(3)	0.0052(3)	-0.0032(3)
N110	N	0.0106(4)	0.0238(5)	0.0163(4)	-0.0031(3)	0.0033(3)	-0.0034(4)
C710	C	0.0110(4)	0.0164(5)	0.0163(5)	-0.0025(4)	0.0034(4)	-0.0012(4)
S111	S	0.00894(10)	0.01438(12)	0.01471(12)	0.00018(9)	0.00407(8)	-0.00019(9)
O111	O	0.0111(3)	0.0210(4)	0.0226(4)	0.0046(3)	0.0052(3)	-0.0017(3)
O211	O	0.0125(3)	0.0163(4)	0.0214(4)	-0.0019(3)	0.0051(3)	0.0024(3)
O311	O	0.0118(4)	0.0224(4)	0.0192(4)	-0.0036(3)	-0.0009(3)	0.0003(3)
N111	N	0.0122(4)	0.0180(5)	0.0136(4)	-0.0007(3)	0.0030(3)	-0.0008(3)
C711	C	0.0113(4)	0.0146(5)	0.0137(5)	-0.0006(3)	0.0016(3)	0.0008(4)
S112	S	0.01244(11)	0.01734(13)	0.01767(13)	0.00102(10)	0.00671(9)	0.00025(10)
O112	O	0.0165(4)	0.0213(5)	0.0259(5)	0.0058(3)	0.0074(3)	-0.0001(4)
O212	O	0.0198(4)	0.0190(4)	0.0239(5)	-0.0022(3)	0.0094(3)	0.0020(4)
O312	O	0.0147(4)	0.0314(5)	0.0172(4)	-0.0020(4)	0.0074(3)	-0.0015(4)
N112	N	0.0104(4)	0.0226(5)	0.0175(5)	-0.0007(3)	0.0045(3)	-0.0007(4)
C712	C	0.0117(4)	0.0173(5)	0.0173(5)	0.0003(4)	0.0047(4)	0.0002(4)
S114	S	0.00924(11)	0.02257(14)	0.01352(12)	0.00042(10)	0.00286(9)	-0.00162(10)
O114	O	0.0153(4)	0.0308(5)	0.0203(4)	0.0088(4)	0.0036(3)	-0.0033(4)
O214	O	0.0179(4)	0.0274(5)	0.0190(4)	-0.0088(4)	0.0056(3)	-0.0034(4)
O314	O	0.0169(4)	0.0278(5)	0.0160(4)	-0.0013(3)	0.0068(3)	-0.0016(4)
N114	N	0.0105(4)	0.0247(5)	0.0146(4)	0.0021(3)	0.0018(3)	-0.0008(4)
C714	C	0.0129(4)	0.0170(5)	0.0144(5)	0.0014(4)	0.0039(4)	-0.0003(4)
S115	S	0.00816(10)	0.01469(12)	0.01629(12)	0.00025(9)	0.00207(9)	0.00021(9)
O115	O	0.0151(4)	0.0191(4)	0.0261(5)	0.0062(3)	0.0027(3)	-0.0012(4)
O215	O	0.0115(3)	0.0191(4)	0.0230(4)	-0.0043(3)	0.0012(3)	0.0035(3)
O315	O	0.0091(3)	0.0190(4)	0.0208(4)	-0.0007(3)	-0.0001(3)	0.0002(3)
N115	N	0.0107(4)	0.0186(5)	0.0149(4)	-0.0009(3)	0.0029(3)	-0.0009(3)
C715	C	0.0098(4)	0.0130(5)	0.0174(5)	-0.0006(3)	0.0026(3)	0.0002(4)
S116	S	0.01177(11)	0.01743(13)	0.01528(12)	-0.00027(9)	0.00256(9)	-0.00085(10)
O116	O	0.0161(4)	0.0233(5)	0.0225(5)	0.0054(3)	0.0034(3)	-0.0025(4)
O216	O	0.0211(4)	0.0219(5)	0.0198(4)	-0.0065(3)	0.0046(3)	0.0011(4)
O316	O	0.0177(4)	0.0216(4)	0.0156(4)	-0.0001(3)	0.0047(3)	0.0005(3)
N116	N	0.0115(4)	0.0221(5)	0.0159(4)	-0.0008(3)	0.0021(3)	-0.0006(4)
C716	C	0.0136(5)	0.0151(5)	0.0156(5)	0.0003(4)	0.0028(4)	0.0005(4)
Na15	Na	0.0131(18)	0.021(2)	0.023(2)	-0.0026(15)	-0.0013(15)	-0.0013(17)
Na17	Na	0.019(2)	0.052(4)	0.028(3)	0.002(2)	0.0078(19)	-0.008(3)
Na19	Na	0.025(2)	0.055(4)	0.023(3)	0.015(2)	0.0008(19)	0.010(2)
O37w	O	0.015(4)	0.021(4)	0.074(8)	0.000(3)	-0.008(5)	-0.015(5)
O43w	O	0.015(3)	0.020(4)	0.035(5)	0.003(3)	-0.002(3)	-0.001(3)
O41w	O	0.012(3)	0.031(5)	0.041(6)	-0.001(3)	-0.001(3)	-0.011(4)
O39w	O	0.020(4)	0.023(4)	0.024(4)	-0.007(3)	0.006(3)	0.004(3)
S1dia	S	0.01156(18)	0.01352(17)	0.01469(19)	0.00112(16)	0.00468(17)	-0.00004(13)
O1dia	O	0.0230(5)	0.0185(5)	0.0277(6)	0.0000(4)	0.0159(5)	0.0028(4)
O2dia	O	0.0125(7)	0.0119(7)	0.0198(9)	0.0012(8)	0.0053(7)	-0.0021(6)
O3dia	O	0.0096(4)	0.0281(6)	0.0328(6)	0.0053(4)	-0.0038(4)	-0.0084(5)
N1dia	N	0.0155(6)	0.0228(6)	0.0156(5)	0.0060(5)	-0.0001(4)	-0.0032(5)
C7dia	C	0.0104(5)	0.0178(6)	0.0180(6)	0.0024(4)	0.0001(4)	-0.0031(5)
S1dib	S	0.043(3)	0.0172(14)	0.0159(14)	-0.002(2)	0.004(2)	-0.0017(10)
O1dib	O	0.0230(5)	0.0185(5)	0.0277(6)	0.0000(4)	0.0159(5)	0.0028(4)
O2dib	O	0.031(10)	0.029(9)	0.025(7)	-0.013(5)	-0.002(6)	-0.008(5)
O3dib	O	0.0096(4)	0.0281(6)	0.0328(6)	0.0053(4)	-0.0038(4)	-0.0084(5)
N1dib	N	0.014(4)	0.042(6)	0.017(4)	0.019(4)	-0.001(3)	-0.003(4)
C7dib	C	0.009(4)	0.033(6)	0.021(5)	0.007(4)	-0.008(3)	-0.006(4)
C1a	C	0.0125(3)	0.015(3)	0.0150(4)	0.0006(6)	0.0013(3)	0.0012(8)
C2a	C	0.0115(3)	0.014(3)	0.0163(4)	0.0005(6)	0.0023(3)	0.0005(8)
C3a	C	0.0115(4)	0.018(4)	0.0230(3)	0.0006(7)	0.0031(3)	0.0006(8)
C4a	C	0.0121(3)	0.020(3)	0.0284(4)	0.0006(6)	-0.0013(3)	0.0024(8)
C5a	C	0.0164(3)	0.021(3)	0.0234(4)	-0.0005(6)	-0.0047(3)	0.0036(8)
C6a	C	0.0169(5)	0.019(4)	0.0166(3)	-0.0005(7)	-0.0012(3)	0.0025(8)
H1c3a	H	0.0132(9)	0.020(8)	0.0263(5)	0.0000(15)	0.0065(6)	-0.0004(16)
H1c4a	H	0.0120(6)	0.022(7)	0.0376(8)	0.0006(12)	-0.0021(5)	0.0029(16)
H1c5a	H	0.0211(6)	0.023(7)	0.0272(8)	-0.0019(12)	-0.0090(5)	0.0054(16)
H1c6a	H	0.0221(10)	0.022(8)	0.0155(6)	-0.0017(15)	-0.0007(6)	0.0029(17)
C1b	C	0.0110(4)	0.014(4)	0.0167(3)	0.0003(6)	0.0022(3)	0.0010(7)
C2b	C	0.0109(4)	0.014(4)	0.0167(3)	-0.0006(6)	0.0019(3)	0.0009(7)
C3b	C	0.0125(3)	0.018(4)	0.0200(5)	-0.0008(5)	0.0046(2)	0.0012(8)
C4b	C	0.0191(4)	0.019(4)	0.0175(3)	-0.0013(6)	0.0057(3)	0.0009(7)
C5b	C	0.0200(4)	0.020(4)	0.0163(3)	-0.0008(6)	0.0007(3)	0.0019(7)
C6b	C	0.0136(3)	0.019(4)	0.0189(5)	0.0007(5)	-0.0002(2)	0.0024(8)
H1c3b	H	0.0123(3)	0.027(9)	0.0270(11)	-0.0003(10)	0.0061(3)	0.0034(17)
H1c4b	H	0.0258(8)	0.027(7)	0.0202(5)	-0.0018(12)	0.0099(5)	0.0018(14)
H1c5b	H	0.0278(8)	0.029(7)	0.0174(5)	-0.0012(12)	-0.0016(5)	0.0042(14)
H1c6b	H	0.0141(3)	0.029(9)	0.0251(11)	0.0021(10)	-0.0020(3)	0.0053(18)
C1c	C	0.0125(4)	0.015(4)	0.0146(4)	-0.0003(9)	0.0017(3)	0.0007(7)
C2c	C	0.0107(4)	0.016(4)	0.0153(4)	0.0003(9)	0.0015(3)	0.0003(7)
C3c	C	0.0107(4)	0.021(4)	0.0195(3)	0.0002(9)	0.0008(3)	0.0009(8)
C4c	C	0.0129(4)	0.023(4)	0.0222(4)	-0.0013(9)	-0.0026(3)	0.0035(7)
C5c	C	0.0172(4)	0.022(4)	0.0185(4)	-0.0036(9)	-0.0032(3)	0.0042(7)
C6c	C	0.0169(5)	0.019(4)	0.0150(4)	-0.0028(10)	0.0005(3)	0.0020(8)
H1c3c	H	0.0108(9)	0.034(9)	0.0224(6)	0.002(2)	0.0026(7)	0.0010(16)
H1c4c	H	0.0134(7)	0.037(8)	0.0284(8)	0.0001(17)	-0.0042(5)	0.0063(14)
H1c5c	H	0.0221(7)	0.036(8)	0.0204(8)	-0.0050(17)	-0.0058(5)	0.0077(14)
H1c6c	H	0.0212(9)	0.031(9)	0.0149(6)	-0.003(2)	0.0022(7)	0.0029(16)
C1d	C	0.0116(4)	0.015(4)	0.0216(3)	0.0009(9)	0.0028(3)	0.0010(5)
C2d	C	0.0118(4)	0.016(4)	0.0179(3)	0.0014(9)	0.0039(3)	0.0000(5)
C3d	C	0.0173(3)	0.021(4)	0.0186(5)	0.0029(9)	0.0062(2)	-0.0009(6)
C4d	C	0.0274(5)	0.025(4)	0.0174(3)	0.0043(9)	0.0042(3)	-0.0016(5)
C5d	C	0.0265(5)	0.023(4)	0.0204(3)	0.0031(9)	-0.0030(3)	-0.0016(5)
C6d	C	0.0160(3)	0.019(5)	0.0255(5)	0.0012(10)	-0.0022(2)	0.0002(6)
H1c3d	H	0.0183(5)	0.035(9)	0.0228(11)	0.0060(19)	0.0097(4)	0.0009(13)
H1c4d	H	0.0389(9)	0.041(8)	0.0181(4)	0.0092(18)	0.0081(5)	-0.0002(10)
H1c5d	H	0.0369(9)	0.038(8)	0.0226(4)	0.0069(18)	-0.0074(5)	-0.0009(10)
H1c6d	H	0.0161(5)	0.030(10)	0.0344(11)	0.003(2)	-0.0043(4)	0.0028(13)
C1e	C	0.0124(3)	0.016(5)	0.0157(4)	-0.0003(6)	0.0025(3)	0.0012(10)
C2e	C	0.0120(3)	0.016(5)	0.0177(4)	-0.0001(6)	0.0039(3)	-0.0008(10)
C3e	C	0.0120(4)	0.019(5)	0.0232(4)	-0.0001(6)	0.0037(3)	-0.0014(11)
C4e	C	0.0128(3)	0.022(5)	0.0260(4)	-0.0004(6)	0.0002(3)	0.0005(10)
C5e	C	0.0150(3)	0.023(5)	0.0221(4)	-0.0009(6)	-0.0017(3)	0.0027(10)
C6e	C	0.0146(4)	0.021(5)	0.0172(4)	-0.0008(6)	0.0004(3)	0.0031(11)
H1c3e	H	0.0124(8)	0.048(10)	0.0268(7)	0.0007(13)	0.0060(6)	0.002(2)
H1c4e	H	0.0130(6)	0.054(9)	0.0323(8)	0.0004(11)	-0.0008(5)	0.0049(19)
H1c5e	H	0.0177(6)	0.056(9)	0.0246(8)	-0.0008(11)	-0.0042(5)	0.0087(19)
H1c6e	H	0.0167(8)	0.052(11)	0.0167(8)	-0.0006(13)	0.0005(7)	0.009(2)
C1f	C	0.0108(4)	0.017(4)	0.0185(3)	-0.0007(7)	0.0028(3)	-0.0018(7)
C2f	C	0.0108(4)	0.015(4)	0.0187(3)	-0.0007(7)	0.0035(3)	-0.0015(7)
C3f	C	0.0161(3)	0.019(5)	0.0227(5)	-0.0024(7)	0.0083(2)	-0.0020(8)
C4f	C	0.0280(4)	0.021(4)	0.0193(3)	-0.0018(7)	0.0083(3)	-0.0003(7)
C5f	C	0.0273(4)	0.025(4)	0.0184(3)	0.0014(7)	-0.0004(3)	-0.0003(7)
C6f	C	0.0153(3)	0.025(5)	0.0216(5)	0.0008(7)	-0.0012(2)	-0.0023(9)
H1c3f	H	0.0167(3)	0.039(10)	0.0319(11)	-0.0065(14)	0.0113(3)	-0.0014(18)
H1c4f	H	0.0416(9)	0.041(9)	0.0226(5)	-0.0062(14)	0.0137(5)	0.0028(14)
H1c5f	H	0.0399(9)	0.049(9)	0.0207(5)	0.0011(14)	-0.0054(5)	0.0031(14)
H1c6f	H	0.0154(3)	0.050(10)	0.0300(11)	-0.0012(15)	-0.0045(4)	-0.0018(18)
C1g	C	0.0110(4)	0.016(5)	0.0163(4)	-0.0008(9)	0.0030(3)	0.0003(7)
C2g	C	0.0102(4)	0.017(5)	0.0167(4)	-0.0007(9)	0.0030(3)	-0.0010(7)
C3g	C	0.0103(4)	0.021(6)	0.0207(3)	0.0001(10)	0.0032(3)	-0.0003(8)
C4g	C	0.0114(4)	0.027(5)	0.0236(4)	-0.0003(9)	0.0002(3)	0.0030(7)
C5g	C	0.0150(4)	0.028(5)	0.0199(4)	-0.0021(9)	-0.0010(3)	0.0037(8)
C6g	C	0.0148(5)	0.022(6)	0.0166(3)	-0.0017(10)	0.0021(3)	0.0017(8)
H1c3g	H	0.0117(9)	0.060(12)	0.0237(5)	0.005(2)	0.0057(6)	0.0019(16)
H1c4g	H	0.0120(7)	0.073(10)	0.0301(8)	0.0042(18)	-0.0006(5)	0.0087(15)
H1c5g	H	0.0196(7)	0.076(10)	0.0220(8)	0.0003(18)	-0.0033(5)	0.0096(15)
H1c6g	H	0.0192(9)	0.063(12)	0.0168(6)	0.001(2)	0.0038(7)	0.0053(17)
C1h	C	0.0112(4)	0.015(4)	0.0163(3)	-0.0003(5)	0.0017(3)	-0.0002(6)
C2h	C	0.0108(4)	0.014(4)	0.0166(3)	-0.0007(5)	0.0024(3)	-0.0004(6)
C3h	C	0.0126(3)	0.020(4)	0.0192(5)	-0.0016(4)	0.0045(2)	-0.0005(7)
C4h	C	0.0182(4)	0.022(4)	0.0179(3)	-0.0030(5)	0.0057(2)	-0.0003(6)
C5h	C	0.0200(4)	0.022(4)	0.0160(3)	-0.0022(5)	0.0021(3)	0.0006(6)
C6h	C	0.0149(3)	0.020(5)	0.0170(5)	-0.0004(4)	0.0001(2)	0.0006(8)
H1c3h	H	0.0121(3)	0.036(9)	0.0238(10)	-0.0011(8)	0.0053(3)	0.0012(16)
H1c4h	H	0.0226(8)	0.039(8)	0.0206(5)	-0.0041(10)	0.0090(5)	0.0012(12)
H1c5h	H	0.0266(8)	0.037(8)	0.0165(5)	-0.0026(10)	0.0012(5)	0.0032(12)
H1c6h	H	0.0158(3)	0.036(10)	0.0201(10)	0.0009(8)	-0.0020(3)	0.0031(16)
C1i	C	0.0121(4)	0.016(5)	0.0168(3)	0.0006(4)	0.0002(2)	-0.0010(6)
C2i	C	0.0117(4)	0.015(5)	0.0157(3)	0.0009(4)	0.0013(2)	-0.0003(6)
C3i	C	0.0148(2)	0.019(5)	0.0180(5)	0.0010(4)	0.0040(2)	0.0003(7)
C4i	C	0.0227(4)	0.021(5)	0.0165(3)	0.0010(4)	0.0046(2)	-0.0001(6)
C5i	C	0.0242(4)	0.022(5)	0.0159(3)	0.0003(4)	-0.0009(3)	-0.0011(6)
C6i	C	0.0166(2)	0.020(5)	0.0186(5)	0.0001(4)	-0.0027(2)	-0.0015(7)
H1c3i	H	0.0142(3)	0.044(10)	0.0232(10)	0.0011(5)	0.0056(3)	-0.0021(14)
H1c4i	H	0.0296(8)	0.049(9)	0.0189(4)	0.0013(9)	0.0088(5)	-0.0030(11)
H1c5i	H	0.0329(8)	0.049(9)	0.0169(5)	-0.0001(9)	-0.0032(5)	-0.0048(11)
H1c6i	H	0.0173(3)	0.047(11)	0.0242(11)	-0.0006(5)	-0.0056(3)	-0.0052(15)
C1j	C	0.0123(4)	0.015(5)	0.0153(4)	-0.0002(8)	0.0023(3)	-0.0006(10)
C2j	C	0.0110(4)	0.015(5)	0.0160(4)	-0.0006(8)	0.0023(3)	-0.0009(10)
C3j	C	0.0108(4)	0.020(5)	0.0190(4)	0.0001(9)	0.0018(3)	-0.0010(11)
C4j	C	0.0123(4)	0.022(5)	0.0208(4)	0.0007(8)	-0.0008(3)	-0.0013(10)
C5j	C	0.0156(4)	0.021(5)	0.0182(4)	0.0015(8)	-0.0016(3)	-0.0018(10)
C6j	C	0.0155(4)	0.019(5)	0.0157(4)	0.0013(9)	0.0011(4)	-0.0013(11)
H1c3j	H	0.0112(9)	0.054(10)	0.0217(7)	-0.0030(19)	0.0037(7)	-0.006(2)
H1c4j	H	0.0127(7)	0.059(9)	0.0259(9)	-0.0026(16)	-0.0016(6)	-0.006(2)
H1c5j	H	0.0194(7)	0.056(9)	0.0203(9)	-0.0009(17)	-0.0033(6)	-0.008(2)
H1c6j	H	0.0190(9)	0.053(11)	0.0162(7)	-0.001(2)	0.0026(7)	-0.006(2)
C1k	C	0.0100(5)	0.014(3)	0.0147(3)	-0.0004(10)	0.0028(3)	-0.0003(5)
C2k	C	0.0097(5)	0.014(3)	0.0137(3)	0.0001(10)	0.0028(3)	0.0007(5)
C3k	C	0.0114(4)	0.018(4)	0.0158(4)	0.0002(10)	0.0047(3)	0.0014(6)
C4k	C	0.0176(5)	0.020(3)	0.0143(3)	0.0004(10)	0.0055(3)	0.0010(5)
C5k	C	0.0188(5)	0.019(3)	0.0138(3)	-0.0001(10)	0.0012(3)	-0.0002(5)
C6k	C	0.0129(4)	0.017(4)	0.0164(4)	-0.0008(10)	0.0004(3)	-0.0009(6)
H1c3k	H	0.0113(6)	0.023(8)	0.0206(9)	-0.001(2)	0.0059(4)	0.0015(13)
H1c4k	H	0.0238(9)	0.026(7)	0.0163(4)	-0.0002(19)	0.0092(5)	0.0010(10)
H1c5k	H	0.0262(9)	0.024(7)	0.0145(4)	-0.0009(19)	-0.0006(5)	-0.0012(10)
H1c6k	H	0.0137(6)	0.022(8)	0.0215(9)	-0.002(2)	-0.0013(4)	-0.0023(14)
C1l	C	0.0161(5)	0.016(4)	0.0166(4)	0.0017(10)	0.0050(3)	0.0004(9)
C2l	C	0.0125(5)	0.015(4)	0.0168(4)	0.0003(10)	0.0035(3)	0.0005(9)
C3l	C	0.0133(5)	0.017(4)	0.0216(4)	-0.0007(11)	0.0014(4)	0.0010(10)
C4l	C	0.0197(5)	0.018(4)	0.0247(4)	-0.0007(10)	-0.0031(3)	-0.0017(9)
C5l	C	0.0274(5)	0.021(4)	0.0203(4)	0.0028(10)	-0.0019(4)	-0.0043(9)
C6l	C	0.0248(5)	0.021(4)	0.0169(4)	0.0044(11)	0.0041(4)	-0.0017(10)
H1c3l	H	0.0121(9)	0.028(8)	0.0254(8)	-0.002(2)	0.0029(8)	0.002(2)
H1c4l	H	0.0217(9)	0.028(7)	0.0323(8)	-0.004(2)	-0.0067(7)	-0.0025(18)
H1c5l	H	0.0370(9)	0.034(7)	0.0225(8)	0.003(2)	-0.0051(7)	-0.0085(18)
H1c6l	H	0.0312(10)	0.035(8)	0.0176(8)	0.006(2)	0.0075(8)	-0.002(2)
C1m	C	0.0103(3)	0.016(4)	0.0153(4)	-0.0001(6)	0.0024(3)	-0.0001(6)
C2m	C	0.0106(3)	0.016(4)	0.0164(4)	-0.0002(6)	0.0032(3)	0.0000(6)
C3m	C	0.0106(4)	0.020(4)	0.0218(3)	-0.0012(6)	0.0040(3)	-0.0017(6)
C4m	C	0.0109(3)	0.024(4)	0.0247(4)	-0.0009(6)	0.0003(3)	-0.0040(6)
C5m	C	0.0141(4)	0.023(4)	0.0196(4)	0.0005(6)	-0.0015(3)	-0.0030(6)
C6m	C	0.0136(4)	0.019(4)	0.0157(3)	0.0002(7)	0.0015(3)	-0.0009(6)
H1c3m	H	0.0123(8)	0.024(8)	0.0257(6)	-0.0020(14)	0.0071(6)	-0.0022(12)
H1c4m	H	0.0111(6)	0.032(7)	0.0321(7)	-0.0013(12)	-0.0009(5)	-0.0070(11)
H1c5m	H	0.0187(7)	0.029(7)	0.0214(7)	0.0018(12)	-0.0044(5)	-0.0048(11)
H1c6m	H	0.0173(8)	0.022(9)	0.0154(6)	0.0005(14)	0.0029(6)	-0.0008(12)
C1n	C	0.0127(4)	0.014(4)	0.0159(3)	-0.0001(5)	0.0016(2)	0.0005(5)
C2n	C	0.0117(4)	0.014(4)	0.0173(3)	0.0004(5)	0.0034(2)	0.0006(5)
C3n	C	0.0159(3)	0.019(5)	0.0214(5)	0.0008(4)	0.0076(2)	0.0010(6)
C4n	C	0.0254(4)	0.022(4)	0.0193(3)	0.0018(5)	0.0094(2)	0.0015(5)
C5n	C	0.0281(4)	0.023(4)	0.0159(3)	0.0018(5)	0.0034(3)	0.0002(5)
C6n	C	0.0195(3)	0.021(5)	0.0166(5)	0.0002(4)	-0.0004(2)	-0.0004(6)
H1c3n	H	0.0148(3)	0.035(10)	0.0282(10)	0.0005(7)	0.0094(3)	-0.0012(13)
H1c4n	H	0.0326(8)	0.039(8)	0.0230(5)	0.0026(10)	0.0148(5)	0.0004(10)
H1c5n	H	0.0383(8)	0.042(8)	0.0161(5)	0.0029(10)	0.0022(5)	-0.0023(10)
H1c6n	H	0.0209(3)	0.038(10)	0.0202(10)	-0.0005(7)	-0.0040(3)	-0.0035(14)
C1o	C	0.0134(4)	0.015(4)	0.0167(4)	0.0003(8)	0.0016(3)	-0.0012(8)
C2o	C	0.0128(4)	0.015(4)	0.0177(4)	0.0001(8)	0.0023(3)	0.0001(8)
C3o	C	0.0130(5)	0.019(5)	0.0232(3)	-0.0009(9)	0.0031(3)	0.0003(8)
C4o	C	0.0134(4)	0.023(4)	0.0272(4)	-0.0008(8)	-0.0007(3)	-0.0015(8)
C5o	C	0.0169(4)	0.024(4)	0.0228(4)	0.0004(8)	-0.0032(3)	-0.0024(8)
C6o	C	0.0172(5)	0.020(5)	0.0177(3)	0.0004(9)	-0.0002(3)	-0.0021(8)
H1c3o	H	0.0148(9)	0.044(10)	0.0265(5)	-0.0039(19)	0.0063(6)	-0.0015(16)
H1c4o	H	0.0137(6)	0.052(9)	0.0352(8)	-0.0038(16)	-0.0011(5)	-0.0052(15)
H1c5o	H	0.0213(7)	0.053(9)	0.0258(8)	-0.0012(16)	-0.0064(5)	-0.0066(15)
H1c6o	H	0.0218(10)	0.046(11)	0.0173(5)	-0.002(2)	0.0009(6)	-0.0055(16)
C1p	C	0.0066(5)	0.014(4)	0.0157(4)	0.0004(9)	0.0019(3)	-0.0001(10)
C2p	C	0.0075(5)	0.014(4)	0.0154(4)	0.0010(9)	0.0042(3)	-0.0007(10)
C3p	C	0.0156(4)	0.018(4)	0.0167(6)	0.0020(9)	0.0077(3)	-0.0005(11)
C4p	C	0.0270(5)	0.017(4)	0.0143(4)	0.0032(9)	0.0042(3)	-0.0001(10)
C5p	C	0.0244(5)	0.021(4)	0.0176(4)	0.0030(9)	-0.0041(3)	-0.0025(10)
C6p	C	0.0120(4)	0.021(5)	0.0203(6)	0.0012(10)	-0.0029(3)	-0.0023(11)
H1c3p	H	0.0171(5)	0.024(9)	0.0223(13)	0.0037(19)	0.0119(6)	-0.002(2)
H1c4p	H	0.0401(10)	0.020(8)	0.0145(7)	0.0062(19)	0.0067(6)	0.0003(19)
H1c5p	H	0.0349(10)	0.029(8)	0.0217(7)	0.0059(19)	-0.0107(7)	-0.0056(19)
H1c6p	H	0.0112(5)	0.030(10)	0.0284(13)	0.0024(19)	-0.0059(6)	-0.005(2)
C1q	C	0.041(4)	0.02(6)	0.024(7)	-0.009(5)	0.001(3)	-0.011(19)
C2q	C	0.027(4)	0.02(6)	0.026(7)	-0.010(5)	-0.014(3)	0.005(19)
C3q	C	0.010(3)	0.02(7)	0.026(8)	0.002(4)	-0.006(3)	0.01(2)
C4q	C	0.011(4)	0.02(6)	0.016(7)	0.002(5)	-0.002(3)	0.000(19)
C5q	C	0.010(4)	0.03(6)	0.025(7)	0.000(5)	-0.002(3)	-0.006(19)
C6q	C	0.024(3)	0.03(7)	0.033(8)	-0.001(4)	0.009(3)	-0.01(2)
H1c3q	H	0.010(4)	0.11(14)	0.054(17)	0.001(8)	0.000(5)	-0.01(4)
H1c4q	H	0.024(9)	0.12(12)	0.027(13)	-0.002(10)	0.004(6)	-0.03(4)
H1c5q	H	0.012(9)	0.13(12)	0.047(13)	-0.008(10)	-0.005(6)	-0.04(4)
H1c6q	H	0.033(4)	0.12(14)	0.065(17)	-0.003(8)	0.025(6)	-0.05(4)

modulated

Chemical data

Full Name: Sodium Saccharinate 1.875-Hydrate [ Help ]

Common Name: Sodium Saccharinate 1.875-Hydrate [ Help ]

Structural Formula Sum: C7 H4 N1 Na1 O4.875 S1 [ Help ]

Formula weight: 235.2 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: C2/c(0β0)s0 [ 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+1/2,-x3+1/2,x4+1/2
3	-x1,-x2,-x3,-x4
4	x1,-x2+1/2,x3+1/2,-x4+1/2
5	x1+1/2,x2+1/2,x3,x4
6	-x1+1/2,x2,-x3+1/2,x4+1/2
7	-x1+1/2,-x2+1/2,-x3,-x4
8	x1+1/2,-x2,x3+1/2,-x4+1/2

a: 18.62120(10) Å [ Help ]

b: 7.11555(5) Å [ Help ]

c: 29.1642(2) Å [ Help ]

α: 90 ° [ Help ]

β: 93.4511(6) ° [ Help ]

γ: 90 ° [ Help ]

Volume: 3857.25(4) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.000000	0.750000	0.000000

Z: 16 [ Help ]

Cell determination reflection Nb.: 86894 [ Help ]

θ(min) for cell determination: 2.82 ° [ Help ]

θ(max) for cell determination: 29.82 ° [ Help ]

Cell measurement temperature: 95 K [ Help ]

μ: 0.200 mm^-1 [ Help ]

Absorption correction type: empirical [ Help ]

Minimum transmission factor: 0.912 [ Help ]

Maximum transmission factor: 1 [ Help ]

Refinement details

Total nb. of reflections: 88532 [ Help ]

Nb. of observed reflections: 59317 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0539 [ Help ]

wR(obs): 0.0618 [ Help ]

R(all): 0.0851 [ Help ]

wR(all): 0.0651 [ Help ]

S(all): 1.87 [ Help ]

S(obs): 2.17 [ Help ]

Nb. of reflections: 88532 [ Help ]

Nb. of parameters: 1734 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 146 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0001F²) [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Δ/σ(max): 0.0064 [ Help ]

Δ/σ(mean): 0.0001 [ Help ]

Δρ(max): 0.48 e_Å^-3 [ Help ]

Δρ(min): -0.21 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	-0.051378(6)	0.774301(19)	0.412309(4)	Uani	0.01458(3)	8	1	d	.	.	.
O1a	O	-0.09281(2)	0.94098(6)	0.421285(15)	Uani	0.02064(11)	8	1	d	.	.	.
O2a	O	-0.08111(2)	0.60253(6)	0.429721(14)	Uani	0.02027(11)	8	1	d	.	.	.
O3a	O	0.05950(2)	0.75096(6)	0.313632(14)	Uani	0.01925(11)	8	1	d	.	.	.
N1a	N	-0.03675(2)	0.75623(7)	0.358753(16)	Uani	0.01640(11)	8	1	d	.	.	.
C7a	C	0.03458(3)	0.76565(7)	0.351979(18)	Uani	0.01482(12)	8	1	d	.	.	.
S1b	S	-0.220778(9)	0.77689(3)	0.172867(7)	Uani	0.01537(4)	8	0.875	d	.	.	.
S1b'	S	-0.20444(3)	0.68935(6)	0.174131(15)	Uani	0.01307(9)	8	0.11045(10)	d	.	.	.
S1b''	S	-0.1799(2)	0.6783(5)	0.17754(13)	Uani	0.01307(9)	8	0.01455(10)	d	.	.	.
O1b	O	-0.26345(3)	0.61265(8)	0.17443(2)	Uani	0.02211(16)	8	0.875	d	.	.	.
O1b'	O	-0.22205(16)	0.4934(4)	0.17836(10)	Uani	0.0156(5)	8	0.11045(10)	d	.	.	.
O1b''	O	-0.2143(5)	0.8168(13)	0.2082(3)	Uani	0.0156(5)	8	0.01455(10)	d	.	.	.
O2b	O	-0.25533(3)	0.94392(8)	0.18655(2)	Uani	0.02233(16)	8	0.875	d	.	.	.
O2b'	O	-0.25410(7)	0.81336(19)	0.19572(5)	Uani	0.0227(4)	8	0.11045(10)	d	.	.	.
O2b''	O	-0.2151(17)	0.477(4)	0.1743(11)	Uani	0.0227(4)	8	0.01455(10)	d	.	.	.
O3b	O	-0.02813(3)	0.74498(8)	0.18734(2)	Uani	0.01982(15)	8	0.875	d	.	.	.
O3b'	O	-0.01547(6)	0.8124(2)	0.16341(5)	Uani	0.0241(4)	8	0.11045(10)	d	.	.	.
O3b''	O	-0.0021(5)	0.7148(16)	0.1345(4)	Uani	0.0241(4)	8	0.01455(10)	d	.	.	.
N1b	N	-0.14630(3)	0.74976(10)	0.20180(2)	Uani	0.01764(16)	8	0.875	d	.	.	.
N1b'	N	-0.12252(8)	0.7257(2)	0.19314(5)	Uani	0.0182(4)	8	0.11045(10)	d	.	.	.
N1b''	N	-0.0968(6)	0.6675(17)	0.1802(4)	Uani	0.0182(4)	8	0.01455(10)	d	.	.	.
C7b	C	-0.09133(4)	0.76035(10)	0.17387(3)	Uani	0.01533(17)	8	0.875	d	.	.	.
C7b'	C	-0.08162(8)	0.7802(2)	0.15869(6)	Uani	0.0159(4)	8	0.11045(10)	d	.	.	.
C7b''	C	-0.0675(6)	0.7180(19)	0.1400(5)	Uani	0.0159(4)	8	0.01455(10)	d	.	.	.
O28w	O	0.09339(2)	0.51822(6)	0.221566(15)	Uani	0.02104(15)	8	0.875	d	.	.	.
O28w'	O	0.09339(2)	0.51822(6)	0.221566(15)	Uani	0.0290(4)	8	0.11045(10)	d	.	.	.
O28w''	O	0.0903(6)	0.5460(17)	0.2184(4)	Uiso	0.025(2)	8	0.01455(10)	d	.	.	.
O18w	O	-0.09530(2)	0.49866(6)	0.278892(14)	Uani	0.0183(8)	8	0.75	d	.	.	.
O18w'	O	-0.09530(2)	0.49866(6)	0.278892(14)	Uani	0.0182(2)	8	0.2209(2)	d	.	.	.
O18w''	O	-0.0988(6)	0.4812(17)	0.2782(5)	Uani	0.026(2)	8	0.0291(2)	d	.	.	.
O24w	O	0.15022(3)	0.78020(7)	0.122161(17)	Uani	0.02629(18)	8	0.875	d	.	.	.
O24w'	O	0.15022(3)	0.78020(7)	0.122161(17)	Uani	0.0236(4)	8	0.11045(10)	d	.	.	.
O24w''	O	0.1474(5)	0.8363(15)	0.1213(4)	Uiso	0.023(2)	8	0.01455(10)	d	.	.	.
O23w	O	0.23860(7)	0.8068(2)	0.27618(5)	Uani	0.0174(3)	8	0.75	d	.	.	.
Na6	Na	0.19724(4)	0.81167(10)	0.19827(3)	Uani	0.01728(18)	8	0.75	d	.	.	.
Na2	Na	0.00275(8)	0.7026(2)	0.25644(6)	Uani	0.0236(4)	8	0.625	d	.	.	.
Na2'	Na	-0.10396(4)	0.76082(10)	0.28157(3)	Uani	0.01800(19)	8	0.11045(10)	d	.	.	.
Na2''	Na	-0.0358(3)	0.7665(11)	0.2537(2)	Uani	0.030(2)	8	0.01455(10)	d	.	.	.
Na16'	Na	0.13582(4)	0.68727(13)	0.26322(3)	Uani	0.0218(2)	8	0.11045(10)	d	.	.	.
Na16''	Na	0.1414(3)	0.8248(11)	0.2697(2)	Uani	0.028(2)	8	0.01455(10)	d	.	.	.
Na16	Na	0.15301(3)	0.76094(9)	0.27748(2)	Uani	0.01699(16)	8	0.125	d	.	.	.
Na14'	Na	0.09263(3)	0.97995(10)	0.15045(2)	Uani	0.01633(18)	8	0.11045(10)	d	.	.	.
Na14''	Na	0.1085(3)	0.5571(8)	0.14943(19)	Uani	0.0163(14)	8	0.01455(10)	d	.	.	.
Na14	Na	0.08910(3)	0.54926(9)	0.15799(2)	Uani	0.01582(16)	8	0.125	d	.	.	.
C1a	C	0.038545(17)	0.80383(3)	0.432924(13)	Uani	0.0146(6)	8	1	d	.	.	.
C2a	C	0.08073(2)	0.79595(3)	0.395629(18)	Uani	0.0145(6)	8	1	d	.	.	.
C3a	C	0.15420(3)	0.81753(3)	0.40100(2)	Uani	0.0174(6)	8	1	d	.	.	.
C4a	C	0.18437(3)	0.84743(3)	0.44511(2)	Uani	0.0202(6)	8	1	d	.	.	.
C5a	C	0.14191(3)	0.85537(3)	0.48268(2)	Uani	0.0204(6)	8	1	d	.	.	.
C6a	C	0.06753(3)	0.83349(3)	0.47718(2)	Uani	0.0178(7)	8	1	d	.	.	.
H1c3a	H	0.183631	0.812103	0.375114	Uani	0.0229(13)	8	1	d	.	.	.
H1c4a	H	0.235503	0.862899	0.449754	Uani	0.0277(11)	8	1	d	.	.	.
H1c5a	H	0.16413	0.876204	0.512811	Uani	0.0280(12)	8	1	d	.	.	.
H1c6a	H	0.037736	0.838739	0.502892	Uani	0.0235(14)	8	1	d	.	.	.
C1b	C	-0.18765(3)	0.8071(2)	0.118756(15)	Uani	0.0149(8)	8	0.875	d	.	.	.
C2b	C	-0.11370(4)	0.79418(19)	0.124733(15)	Uani	0.0145(8)	8	0.875	d	.	.	.
C3b	C	-0.07090(4)	0.8153(4)	0.08822(3)	Uani	0.0178(8)	8	0.875	d	.	.	.
C4b	C	-0.10457(4)	0.84994(19)	0.04526(2)	Uani	0.0207(8)	8	0.875	d	.	.	.
C5b	C	-0.17904(4)	0.8629(2)	0.03922(2)	Uani	0.0213(8)	8	0.875	d	.	.	.
C6b	C	-0.22229(4)	0.8415(4)	0.07623(3)	Uani	0.0190(8)	8	0.875	d	.	.	.
H1c3b	H	-0.019473	0.806386	0.092301	Uani	0.0271(17)	8	0.875	d	.	.	.
H1c4b	H	-0.075889	0.865193	0.019243	Uani	0.0318(15)	8	0.875	d	.	.	.
H1c5b	H	-0.200952	0.886982	0.009156	Uani	0.0328(15)	8	0.875	d	.	.	.
H1c6b	H	-0.27375	0.850233	0.072429	Uani	0.0291(18)	8	0.875	d	.	.	.
C1c	C	-0.19477(6)	0.7565(3)	0.11664(3)	Uani	0.0129(15)	8	0.11045(10)	d	.	.	.
C2c	C	-0.12290(7)	0.7978(3)	0.11296(3)	Uani	0.0127(15)	8	0.11045(10)	d	.	.	.
C3c	C	-0.09788(7)	0.8585(6)	0.07205(4)	Uani	0.0163(16)	8	0.11045(10)	d	.	.	.
C4c	C	-0.14727(7)	0.8767(3)	0.03470(3)	Uani	0.0204(15)	8	0.11045(10)	d	.	.	.
C5c	C	-0.21965(7)	0.8351(3)	0.03839(3)	Uani	0.0226(15)	8	0.11045(10)	d	.	.	.
C6c	C	-0.24489(7)	0.7737(6)	0.07984(4)	Uani	0.0187(16)	8	0.11045(10)	d	.	.	.
H1c3c	H	-0.047928	0.887316	0.069414	Uani	0.019(3)	8	0.11045(10)	d	.	.	.
H1c4c	H	-0.131139	0.918823	0.005781	Uani	0.024(3)	8	0.11045(10)	d	.	.	.
H1c5c	H	-0.252669	0.848932	0.012034	Uani	0.029(3)	8	0.11045(10)	d	.	.	.
H1c6c	H	-0.294756	0.744628	0.082744	Uani	0.023(3)	8	0.11045(10)	d	.	.	.
C1d	C	-0.1910(4)	0.775(2)	0.11637(18)	Uani	0.0129(15)	8	0.01455(10)	d	.	.	.
C2d	C	-0.1234(4)	0.797(2)	0.10003(18)	Uani	0.0127(15)	8	0.01455(10)	d	.	.	.
C3d	C	-0.11505(18)	0.857(4)	0.0558(3)	Uani	0.0163(16)	8	0.01455(10)	d	.	.	.
C4d	C	-0.1768(4)	0.895(2)	0.02828(18)	Uani	0.0204(15)	8	0.01455(10)	d	.	.	.
C5d	C	-0.2448(4)	0.874(2)	0.04473(19)	Uani	0.0226(15)	8	0.01455(10)	d	.	.	.
C6d	C	-0.25321(19)	0.813(4)	0.0895(3)	Uani	0.0187(16)	8	0.01455(10)	d	.	.	.
H1c3d	H	-0.068102	0.871616	0.044385	Uani	0.019(3)	8	0.01455(10)	d	.	.	.
H1c4d	H	-0.172318	0.937386	-0.002687	Uani	0.024(3)	8	0.01455(10)	d	.	.	.
H1c5d	H	-0.286598	0.901459	0.024978	Uani	0.029(3)	8	0.01455(10)	d	.	.	.
H1c6d	H	-0.299964	0.797807	0.101186	Uani	0.023(3)	8	0.01455(10)	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
S1a	S	0.01061(5)	0.01849(6)	0.01494(5)	-0.00004(4)	0.00325(4)	-0.00099(4)
O1a	O	0.01580(16)	0.0241(2)	0.02232(19)	0.00621(14)	0.00358(14)	-0.00237(15)
O2a	O	0.01884(17)	0.02258(19)	0.01997(18)	-0.00584(14)	0.00603(14)	0.00013(15)
O3a	O	0.01588(17)	0.0268(2)	0.01559(17)	-0.00143(14)	0.00564(13)	-0.00074(15)
N1a	N	0.01068(16)	0.0230(2)	0.01574(18)	-0.00058(15)	0.00278(13)	-0.00094(16)
C7a	C	0.01220(19)	0.0169(2)	0.0157(2)	-0.00025(15)	0.00344(15)	0.00023(16)
S1b	S	0.01124(7)	0.01644(8)	0.01893(8)	0.00076(6)	0.00507(6)	0.00065(6)
S1b'	S	0.01004(17)	0.01422(16)	0.01544(16)	-0.00105(15)	0.00474(15)	-0.00016(12)
S1b''	S	0.01004(17)	0.01422(16)	0.01544(16)	-0.00105(15)	0.00474(15)	-0.00016(12)
O1b	O	0.0161(2)	0.0206(3)	0.0303(3)	-0.0042(2)	0.0073(2)	0.0029(2)
O1b'	O	0.0151(9)	0.0132(8)	0.0193(8)	-0.0012(5)	0.0070(5)	0.0004(6)
O1b''	O	0.0151(9)	0.0132(8)	0.0193(8)	-0.0012(5)	0.0070(5)	0.0004(6)
O2b	O	0.0194(3)	0.0216(3)	0.0267(3)	0.0056(2)	0.0078(2)	-0.0025(2)
O2b'	O	0.0231(6)	0.0190(6)	0.0277(7)	0.0003(5)	0.0153(5)	-0.0025(5)
O2b''	O	0.0231(6)	0.0190(6)	0.0277(7)	0.0003(5)	0.0153(5)	-0.0025(5)
O3b	O	0.0113(2)	0.0241(3)	0.0238(3)	0.00150(19)	-0.00094(19)	0.0003(2)
O3b'	O	0.0099(5)	0.0286(7)	0.0332(7)	-0.0057(5)	-0.0041(5)	0.0087(6)
O3b''	O	0.0099(5)	0.0286(7)	0.0332(7)	-0.0057(5)	-0.0041(5)	0.0087(6)
N1b	N	0.0142(3)	0.0214(3)	0.0176(3)	0.0009(2)	0.0034(2)	0.0015(2)
N1b'	N	0.0155(6)	0.0230(7)	0.0161(6)	-0.0059(5)	0.0002(5)	0.0031(5)
N1b''	N	0.0155(6)	0.0230(7)	0.0161(6)	-0.0059(5)	0.0002(5)	0.0031(5)
C7b	C	0.0119(3)	0.0158(3)	0.0184(3)	0.0005(2)	0.0018(2)	-0.0003(2)
C7b'	C	0.0103(6)	0.0182(7)	0.0190(7)	-0.0025(5)	-0.0005(5)	0.0037(6)
C7b''	C	0.0103(6)	0.0182(7)	0.0190(7)	-0.0025(5)	-0.0005(5)	0.0037(6)
O28w	O	0.0165(2)	0.0207(3)	0.0263(3)	0.0002(2)	0.0037(2)	0.0006(2)
O28w'	O	0.0371(8)	0.0239(7)	0.0248(7)	0.0114(6)	-0.0088(6)	-0.0067(6)
O18w	O	0.0175(12)	0.0182(14)	0.0198(14)	-0.0026(10)	0.0051(10)	-0.0001(11)
O18w'	O	0.0146(4)	0.0210(4)	0.0193(4)	0.0014(3)	0.0026(3)	0.0010(3)
O18w''	O	0.019(3)	0.017(3)	0.039(5)	-0.002(3)	-0.014(3)	-0.002(3)
O24w	O	0.0278(3)	0.0224(3)	0.0278(3)	-0.0008(2)	-0.0051(2)	0.0014(2)
O24w'	O	0.0223(6)	0.0227(7)	0.0257(7)	0.0019(5)	0.0009(5)	-0.0018(5)
O23w	O	0.0144(5)	0.0198(6)	0.0185(6)	-0.0004(5)	0.0043(4)	-0.0012(5)
Na6	Na	0.0132(3)	0.0197(3)	0.0192(3)	0.0022(2)	0.0026(2)	-0.0012(3)
Na2	Na	0.0127(7)	0.0274(8)	0.0307(8)	-0.0013(6)	0.0004(6)	0.0095(6)
Na2'	Na	0.0185(3)	0.0184(3)	0.0169(3)	-0.0011(3)	-0.0001(2)	0.0001(3)
Na2''	Na	0.019(3)	0.050(4)	0.021(3)	-0.014(3)	0.003(2)	-0.010(3)
Na16'	Na	0.0124(3)	0.0340(5)	0.0194(4)	0.0020(3)	0.0043(3)	0.0063(3)
Na16''	Na	0.019(3)	0.042(4)	0.024(3)	-0.002(3)	0.006(2)	0.007(3)
Na16	Na	0.0108(2)	0.0214(3)	0.0191(3)	-0.0012(2)	0.0037(2)	0.0008(2)
Na14'	Na	0.0121(3)	0.0190(3)	0.0179(3)	-0.0009(2)	0.0013(2)	0.0017(3)
Na14''	Na	0.010(2)	0.018(2)	0.020(3)	0.0022(17)	-0.0014(17)	0.000(2)
Na14	Na	0.0107(2)	0.0188(3)	0.0181(3)	0.0019(2)	0.0018(2)	-0.0005(2)
C1a	C	0.01275(16)	0.0155(17)	0.01581(18)	0.0003(3)	0.00252(13)	-0.0006(3)
C2a	C	0.01156(16)	0.0153(17)	0.01677(18)	-0.0001(3)	0.00278(13)	0.0001(3)
C3a	C	0.01158(19)	0.0192(19)	0.02163(15)	-0.0004(4)	0.00262(14)	-0.0001(4)
C4a	C	0.01319(16)	0.0224(17)	0.02478(18)	0.0001(3)	-0.00099(12)	-0.0023(3)
C5a	C	0.01720(16)	0.0229(17)	0.02070(18)	0.0017(3)	-0.00236(13)	-0.0033(3)
C6a	C	0.01687(19)	0.0200(19)	0.01652(16)	0.0016(4)	0.00101(14)	-0.0019(4)
H1c3a	H	0.0122(4)	0.032(4)	0.0248(3)	-0.0015(8)	0.0050(3)	-0.0005(8)
H1c4a	H	0.0135(3)	0.037(3)	0.0317(4)	-0.0013(6)	-0.0023(2)	-0.0047(7)
H1c5a	H	0.0219(3)	0.038(3)	0.0230(4)	0.0021(6)	-0.0053(2)	-0.0067(7)
H1c6a	H	0.0211(4)	0.033(4)	0.0162(3)	0.0018(8)	0.0023(3)	-0.0035(8)
C1b	C	0.0116(2)	0.015(2)	0.01814(16)	0.0001(3)	0.00241(14)	0.0002(4)
C2b	C	0.0116(2)	0.015(2)	0.01701(16)	0.0000(3)	0.00269(14)	-0.0001(4)
C3b	C	0.01430(15)	0.020(2)	0.0200(3)	-0.0004(2)	0.00578(12)	-0.0006(4)
C4b	C	0.0232(2)	0.022(2)	0.01758(16)	-0.0006(3)	0.00647(14)	-0.0002(4)
C5b	C	0.0243(2)	0.022(2)	0.01706(17)	0.0005(3)	-0.00023(14)	0.0003(4)
C6b	C	0.01537(15)	0.021(2)	0.0207(3)	0.0007(2)	-0.00128(12)	0.0003(4)
H1c3b	H	0.01404(15)	0.041(5)	0.0275(6)	0.0004(4)	0.00786(17)	0.0017(9)
H1c4b	H	0.0324(4)	0.044(4)	0.0206(2)	-0.0003(6)	0.0116(3)	0.0027(7)
H1c5b	H	0.0347(4)	0.044(4)	0.0187(3)	0.0022(6)	-0.0034(3)	0.0037(7)
H1c6b	H	0.01579(15)	0.042(5)	0.0287(6)	0.0024(4)	-0.00397(17)	0.0032(9)
C1c	C	0.0086(6)	0.013(4)	0.0171(5)	-0.0006(10)	0.0027(4)	0.0010(10)
C2c	C	0.0088(6)	0.016(4)	0.0140(5)	-0.0002(10)	0.0039(4)	0.0032(10)
C3c	C	0.0167(4)	0.019(5)	0.0142(7)	-0.0007(10)	0.0071(4)	0.0018(12)
C4c	C	0.0302(6)	0.018(4)	0.0129(5)	-0.0019(10)	0.0022(4)	0.0012(10)
C5c	C	0.0268(6)	0.020(4)	0.0199(5)	-0.0006(10)	-0.0073(4)	0.0024(10)
C6c	C	0.0130(4)	0.018(5)	0.0246(7)	0.0002(10)	-0.0036(4)	0.0007(12)
H1c3c	H	0.0183(5)	0.020(10)	0.0189(15)	-0.001(2)	0.0125(6)	0.000(2)
H1c4c	H	0.0467(12)	0.015(8)	0.0117(7)	-0.005(2)	0.0048(7)	-0.001(2)
H1c5c	H	0.0392(12)	0.021(9)	0.0258(8)	-0.001(2)	-0.0159(7)	0.003(2)
H1c6c	H	0.0120(6)	0.018(10)	0.0364(15)	0.000(2)	-0.0055(6)	-0.002(3)
C1d	C	0.0104(5)	0.013(4)	0.0156(6)	0.0000(6)	0.0048(3)	0.0006(13)
C2d	C	0.0112(5)	0.015(4)	0.0121(6)	0.0012(6)	0.0051(3)	0.0027(13)
C3d	C	0.0197(4)	0.019(5)	0.0110(7)	-0.0003(5)	0.0057(3)	0.0015(14)
C4d	C	0.0285(5)	0.019(4)	0.0135(6)	-0.0026(6)	-0.0024(3)	0.0022(13)
C5d	C	0.0216(5)	0.020(4)	0.0252(6)	0.0000(6)	-0.0074(3)	0.0035(13)
C6d	C	0.0118(4)	0.018(5)	0.0265(7)	0.0011(5)	0.0004(3)	0.0006(14)
H1c3d	H	0.0239(5)	0.020(10)	0.0127(15)	-0.0020(8)	0.0108(6)	-0.001(3)
H1c4d	H	0.0434(10)	0.017(9)	0.0122(10)	-0.0081(12)	-0.0052(6)	0.001(2)
H1c5d	H	0.0282(10)	0.021(9)	0.0365(10)	-0.0014(12)	-0.0163(7)	0.005(3)
H1c6d	H	0.0107(5)	0.018(10)	0.0386(15)	0.0004(9)	0.0019(6)	-0.002(3)

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
2	2
3	3
4	4

Occupation crenel coefficients: (Show/hide table) [ Help ]

Atom site label	Center (x0)	Width
S1b	0.70767(2)	0.875
S1b'	1.14201(5)	0.125
S1b''	1.1338(4)	0.125
O1b	0.58449(6)	0.875
O1b'	0.9950(3)	0.125
O1b''	1.2376(10)	0.125
O2b	0.83294(6)	0.875
O2b'	1.23502(14)	0.125
O2b''	0.983(3)	0.125
O3b	0.68374(6)	0.875
O3b'	1.23431(15)	0.125
O3b''	1.1611(12)	0.125
N1b	0.68732(7)	0.875
N1b'	1.16928(17)	0.125
N1b''	1.1256(13)	0.125
C7b	0.69526(8)	0.875
C7b'	1.21016(18)	0.125
C7b''	1.1635(14)	0.125
O28w	0.38866(5)	0.875
O28w'	0.88866(5)	0.125
O28w''	0.9095(13)	0.125
O18w	0.43649(4)	0.75
O18w'	0.93649(4)	0.25
O18w''	0.9234(13)	0.25
O24w	0.71015(5)	0.875
O24w'	0.21015(5)	0.125
O24w''	0.2522(12)	0.125
O23w	0.79262(15)	0.75
Na6	0.79625(8)	0.75
Na2	0.65195(18)	0.625
Na2'	0.19561(8)	0.125
Na2''	0.1999(8)	0.125
Na16'	0.14045(10)	0.125
Na16''	0.2436(8)	0.125
Na16	0.32070(7)	0.125
Na14'	0.35996(8)	0.125
Na14''	0.0428(6)	0.125
Na14	0.16194(7)	0.125
C1b	0.7303	0.875
C2b	0.7206	0.875
C3b	0.7365	0.875
C4b	0.7625	0.875
C5b	0.7722	0.875
C6b	0.7561	0.875
H1c3b	0.7298	0.875
H1c4b	0.7739	0.875
H1c5b	0.7902	0.875
H1c6b	0.7627	0.875
C1c	1.1924	0.125
C2c	1.2234	0.125
C3c	1.2689	0.125
C4c	1.2825	0.125
C5c	1.2514	0.125
C6c	1.2053	0.125
H1c3c	1.2905	0.125
H1c4c	1.3141	0.125
H1c5c	1.2617	0.125
H1c6c	1.1835	0.125
C1d	1.2066	0.125
C2d	1.2225	0.125
C3d	1.2676	0.125
C4d	1.2964	0.125
C5d	1.2804	0.125
C6d	1.2348	0.125
H1c3d	1.2787	0.125
H1c4d	1.328	0.125
H1c5d	1.3011	0.125
H1c6d	1.2234	0.125

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
S1ax1	S1a	x	1
S1ay1	S1a	y	1
S1az1	S1a	z	1
S1ax2	S1a	x	2
S1ay2	S1a	y	2
S1az2	S1a	z	2
S1ax3	S1a	x	3
S1ay3	S1a	y	3
S1az3	S1a	z	3
S1ax4	S1a	x	4
S1ay4	S1a	y	4
S1az4	S1a	z	4
O1ax1	O1a	x	1
O1ay1	O1a	y	1
O1az1	O1a	z	1
O1ax2	O1a	x	2
O1ay2	O1a	y	2
O1az2	O1a	z	2
O1ax3	O1a	x	3
O1ay3	O1a	y	3
O1az3	O1a	z	3
O1ax4	O1a	x	4
O1ay4	O1a	y	4
O1az4	O1a	z	4
O2ax1	O2a	x	1
O2ay1	O2a	y	1
O2az1	O2a	z	1
O2ax2	O2a	x	2
O2ay2	O2a	y	2
O2az2	O2a	z	2
O2ax3	O2a	x	3
O2ay3	O2a	y	3
O2az3	O2a	z	3
O2ax4	O2a	x	4
O2ay4	O2a	y	4
O2az4	O2a	z	4
O3ax1	O3a	x	1
O3ay1	O3a	y	1
O3az1	O3a	z	1
O3ax2	O3a	x	2
O3ay2	O3a	y	2
O3az2	O3a	z	2
O3ax3	O3a	x	3
O3ay3	O3a	y	3
O3az3	O3a	z	3
O3ax4	O3a	x	4
O3ay4	O3a	y	4
O3az4	O3a	z	4
N1ax1	N1a	x	1
N1ay1	N1a	y	1
N1az1	N1a	z	1
N1ax2	N1a	x	2
N1ay2	N1a	y	2
N1az2	N1a	z	2
N1ax3	N1a	x	3
N1ay3	N1a	y	3
N1az3	N1a	z	3
N1ax4	N1a	x	4
N1ay4	N1a	y	4
N1az4	N1a	z	4
C7ax1	C7a	x	1
C7ay1	C7a	y	1
C7az1	C7a	z	1
C7ax2	C7a	x	2
C7ay2	C7a	y	2
C7az2	C7a	z	2
C7ax3	C7a	x	3
C7ay3	C7a	y	3
C7az3	C7a	z	3
C7ax4	C7a	x	4
C7ay4	C7a	y	4
C7az4	C7a	z	4
S1bx1	S1b	x	1
S1by1	S1b	y	1
S1bz1	S1b	z	1
S1bx2	S1b	x	2
S1by2	S1b	y	2
S1bz2	S1b	z	2
S1bx3	S1b	x	3
S1by3	S1b	y	3
S1bz3	S1b	z	3
O1bx1	O1b	x	1
O1by1	O1b	y	1
O1bz1	O1b	z	1
O1bx2	O1b	x	2
O1by2	O1b	y	2
O1bz2	O1b	z	2
O1bx3	O1b	x	3
O1by3	O1b	y	3
O1bz3	O1b	z	3
O2bx1	O2b	x	1
O2by1	O2b	y	1
O2bz1	O2b	z	1
O2bx2	O2b	x	2
O2by2	O2b	y	2
O2bz2	O2b	z	2
O2bx3	O2b	x	3
O2by3	O2b	y	3
O2bz3	O2b	z	3
O3bx1	O3b	x	1
O3by1	O3b	y	1
O3bz1	O3b	z	1
O3bx2	O3b	x	2
O3by2	O3b	y	2
O3bz2	O3b	z	2
O3bx3	O3b	x	3
O3by3	O3b	y	3
O3bz3	O3b	z	3
N1bx1	N1b	x	1
N1by1	N1b	y	1
N1bz1	N1b	z	1
N1bx2	N1b	x	2
N1by2	N1b	y	2
N1bz2	N1b	z	2
N1bx3	N1b	x	3
N1by3	N1b	y	3
N1bz3	N1b	z	3
C7bx1	C7b	x	1
C7by1	C7b	y	1
C7bz1	C7b	z	1
C7bx2	C7b	x	2
C7by2	C7b	y	2
C7bz2	C7b	z	2
C7bx3	C7b	x	3
C7by3	C7b	y	3
C7bz3	C7b	z	3
O28wx1	O28w	x	1
O28wy1	O28w	y	1
O28wz1	O28w	z	1
O28wx2	O28w	x	2
O28wy2	O28w	y	2
O28wz2	O28w	z	2
O28wx3	O28w	x	3
O28wy3	O28w	y	3
O28wz3	O28w	z	3
O28wx4	O28w	x	4
O28wy4	O28w	y	4
O28wz4	O28w	z	4
O28w'x1	O28w'	x	1
O28w'y1	O28w'	y	1
O28w'z1	O28w'	z	1
O28w'x2	O28w'	x	2
O28w'y2	O28w'	y	2
O28w'z2	O28w'	z	2
O28w'x3	O28w'	x	3
O28w'y3	O28w'	y	3
O28w'z3	O28w'	z	3
O28w'x4	O28w'	x	4
O28w'y4	O28w'	y	4
O28w'z4	O28w'	z	4
O18wx1	O18w	x	1
O18wy1	O18w	y	1
O18wz1	O18w	z	1
O18wx2	O18w	x	2
O18wy2	O18w	y	2
O18wz2	O18w	z	2
O18wx3	O18w	x	3
O18wy3	O18w	y	3
O18wz3	O18w	z	3
O18wx4	O18w	x	4
O18wy4	O18w	y	4
O18wz4	O18w	z	4
O18w'x1	O18w'	x	1
O18w'y1	O18w'	y	1
O18w'z1	O18w'	z	1
O18w'x2	O18w'	x	2
O18w'y2	O18w'	y	2
O18w'z2	O18w'	z	2
O18w'x3	O18w'	x	3
O18w'y3	O18w'	y	3
O18w'z3	O18w'	z	3
O18w'x4	O18w'	x	4
O18w'y4	O18w'	y	4
O18w'z4	O18w'	z	4
O18w''x1	O18w''	x	1
O18w''y1	O18w''	y	1
O18w''z1	O18w''	z	1
O24wx1	O24w	x	1
O24wy1	O24w	y	1
O24wz1	O24w	z	1
O24wx2	O24w	x	2
O24wy2	O24w	y	2
O24wz2	O24w	z	2
O24wx3	O24w	x	3
O24wy3	O24w	y	3
O24wz3	O24w	z	3
O24wx4	O24w	x	4
O24wy4	O24w	y	4
O24wz4	O24w	z	4
O24w'x1	O24w'	x	1
O24w'y1	O24w'	y	1
O24w'z1	O24w'	z	1
O24w'x2	O24w'	x	2
O24w'y2	O24w'	y	2
O24w'z2	O24w'	z	2
O24w'x3	O24w'	x	3
O24w'y3	O24w'	y	3
O24w'z3	O24w'	z	3
O24w'x4	O24w'	x	4
O24w'y4	O24w'	y	4
O24w'z4	O24w'	z	4
O23wx1	O23w	x	1
O23wy1	O23w	y	1
O23wz1	O23w	z	1
O23wx2	O23w	x	2
O23wy2	O23w	y	2
O23wz2	O23w	z	2
O23wx3	O23w	x	3
O23wy3	O23w	y	3
O23wz3	O23w	z	3
Na6x1	Na6	x	1
Na6y1	Na6	y	1
Na6z1	Na6	z	1
Na6x2	Na6	x	2
Na6y2	Na6	y	2
Na6z2	Na6	z	2
Na6x3	Na6	x	3
Na6y3	Na6	y	3
Na6z3	Na6	z	3
Na2x1	Na2	x	1
Na2y1	Na2	y	1
Na2z1	Na2	z	1
Na2x2	Na2	x	2
Na2y2	Na2	y	2
Na2z2	Na2	z	2
C1ax1	C1a	x	1
C1ay1	C1a	y	1
C1az1	C1a	z	1
C1ax2	C1a	x	2
C1ay2	C1a	y	2
C1az2	C1a	z	2
C1ax3	C1a	x	3
C1ay3	C1a	y	3
C1az3	C1a	z	3
C1ax4	C1a	x	4
C1ay4	C1a	y	4
C1az4	C1a	z	4
C2ax1	C2a	x	1
C2ay1	C2a	y	1
C2az1	C2a	z	1
C2ax2	C2a	x	2
C2ay2	C2a	y	2
C2az2	C2a	z	2
C2ax3	C2a	x	3
C2ay3	C2a	y	3
C2az3	C2a	z	3
C2ax4	C2a	x	4
C2ay4	C2a	y	4
C2az4	C2a	z	4
C3ax1	C3a	x	1
C3ay1	C3a	y	1
C3az1	C3a	z	1
C3ax2	C3a	x	2
C3ay2	C3a	y	2
C3az2	C3a	z	2
C3ax3	C3a	x	3
C3ay3	C3a	y	3
C3az3	C3a	z	3
C3ax4	C3a	x	4
C3ay4	C3a	y	4
C3az4	C3a	z	4
C4ax1	C4a	x	1
C4ay1	C4a	y	1
C4az1	C4a	z	1
C4ax2	C4a	x	2
C4ay2	C4a	y	2
C4az2	C4a	z	2
C4ax3	C4a	x	3
C4ay3	C4a	y	3
C4az3	C4a	z	3
C4ax4	C4a	x	4
C4ay4	C4a	y	4
C4az4	C4a	z	4
C5ax1	C5a	x	1
C5ay1	C5a	y	1
C5az1	C5a	z	1
C5ax2	C5a	x	2
C5ay2	C5a	y	2
C5az2	C5a	z	2
C5ax3	C5a	x	3
C5ay3	C5a	y	3
C5az3	C5a	z	3
C5ax4	C5a	x	4
C5ay4	C5a	y	4
C5az4	C5a	z	4
C6ax1	C6a	x	1
C6ay1	C6a	y	1
C6az1	C6a	z	1
C6ax2	C6a	x	2
C6ay2	C6a	y	2
C6az2	C6a	z	2
C6ax3	C6a	x	3
C6ay3	C6a	y	3
C6az3	C6a	z	3
C6ax4	C6a	x	4
C6ay4	C6a	y	4
C6az4	C6a	z	4
H1c3ax1	H1c3a	x	1
H1c3ay1	H1c3a	y	1
H1c3az1	H1c3a	z	1
H1c3ax2	H1c3a	x	2
H1c3ay2	H1c3a	y	2
H1c3az2	H1c3a	z	2
H1c3ax3	H1c3a	x	3
H1c3ay3	H1c3a	y	3
H1c3az3	H1c3a	z	3
H1c3ax4	H1c3a	x	4
H1c3ay4	H1c3a	y	4
H1c3az4	H1c3a	z	4
H1c4ax1	H1c4a	x	1
H1c4ay1	H1c4a	y	1
H1c4az1	H1c4a	z	1
H1c4ax2	H1c4a	x	2
H1c4ay2	H1c4a	y	2
H1c4az2	H1c4a	z	2
H1c4ax3	H1c4a	x	3
H1c4ay3	H1c4a	y	3
H1c4az3	H1c4a	z	3
H1c4ax4	H1c4a	x	4
H1c4ay4	H1c4a	y	4
H1c4az4	H1c4a	z	4
H1c5ax1	H1c5a	x	1
H1c5ay1	H1c5a	y	1
H1c5az1	H1c5a	z	1
H1c5ax2	H1c5a	x	2
H1c5ay2	H1c5a	y	2
H1c5az2	H1c5a	z	2
H1c5ax3	H1c5a	x	3
H1c5ay3	H1c5a	y	3
H1c5az3	H1c5a	z	3
H1c5ax4	H1c5a	x	4
H1c5ay4	H1c5a	y	4
H1c5az4	H1c5a	z	4
H1c6ax1	H1c6a	x	1
H1c6ay1	H1c6a	y	1
H1c6az1	H1c6a	z	1
H1c6ax2	H1c6a	x	2
H1c6ay2	H1c6a	y	2
H1c6az2	H1c6a	z	2
H1c6ax3	H1c6a	x	3
H1c6ay3	H1c6a	y	3
H1c6az3	H1c6a	z	3
H1c6ax4	H1c6a	x	4
H1c6ay4	H1c6a	y	4
H1c6az4	H1c6a	z	4
C1bx1	C1b	x	1
C1by1	C1b	y	1
C1bz1	C1b	z	1
C1bx2	C1b	x	2
C1by2	C1b	y	2
C1bz2	C1b	z	2
C1bx3	C1b	x	3
C1by3	C1b	y	3
C1bz3	C1b	z	3
C2bx1	C2b	x	1
C2by1	C2b	y	1
C2bz1	C2b	z	1
C2bx2	C2b	x	2
C2by2	C2b	y	2
C2bz2	C2b	z	2
C2bx3	C2b	x	3
C2by3	C2b	y	3
C2bz3	C2b	z	3
C3bx1	C3b	x	1
C3by1	C3b	y	1
C3bz1	C3b	z	1
C3bx2	C3b	x	2
C3by2	C3b	y	2
C3bz2	C3b	z	2
C3bx3	C3b	x	3
C3by3	C3b	y	3
C3bz3	C3b	z	3
C4bx1	C4b	x	1
C4by1	C4b	y	1
C4bz1	C4b	z	1
C4bx2	C4b	x	2
C4by2	C4b	y	2
C4bz2	C4b	z	2
C4bx3	C4b	x	3
C4by3	C4b	y	3
C4bz3	C4b	z	3
C5bx1	C5b	x	1
C5by1	C5b	y	1
C5bz1	C5b	z	1
C5bx2	C5b	x	2
C5by2	C5b	y	2
C5bz2	C5b	z	2
C5bx3	C5b	x	3
C5by3	C5b	y	3
C5bz3	C5b	z	3
C6bx1	C6b	x	1
C6by1	C6b	y	1
C6bz1	C6b	z	1
C6bx2	C6b	x	2
C6by2	C6b	y	2
C6bz2	C6b	z	2
C6bx3	C6b	x	3
C6by3	C6b	y	3
C6bz3	C6b	z	3
H1c3bx1	H1c3b	x	1
H1c3by1	H1c3b	y	1
H1c3bz1	H1c3b	z	1
H1c3bx2	H1c3b	x	2
H1c3by2	H1c3b	y	2
H1c3bz2	H1c3b	z	2
H1c3bx3	H1c3b	x	3
H1c3by3	H1c3b	y	3
H1c3bz3	H1c3b	z	3
H1c4bx1	H1c4b	x	1
H1c4by1	H1c4b	y	1
H1c4bz1	H1c4b	z	1
H1c4bx2	H1c4b	x	2
H1c4by2	H1c4b	y	2
H1c4bz2	H1c4b	z	2
H1c4bx3	H1c4b	x	3
H1c4by3	H1c4b	y	3
H1c4bz3	H1c4b	z	3
H1c5bx1	H1c5b	x	1
H1c5by1	H1c5b	y	1
H1c5bz1	H1c5b	z	1
H1c5bx2	H1c5b	x	2
H1c5by2	H1c5b	y	2
H1c5bz2	H1c5b	z	2
H1c5bx3	H1c5b	x	3
H1c5by3	H1c5b	y	3
H1c5bz3	H1c5b	z	3
H1c6bx1	H1c6b	x	1
H1c6by1	H1c6b	y	1
H1c6bz1	H1c6b	z	1
H1c6bx2	H1c6b	x	2
H1c6by2	H1c6b	y	2
H1c6bz2	H1c6b	z	2
H1c6bx3	H1c6b	x	3
H1c6by3	H1c6b	y	3
H1c6bz3	H1c6b	z	3

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
S1ax1	-0.002841(9)	0.000665(9)
S1ay1	0.02199(3)	-0.00789(3)
S1az1	-0.001096(6)	-0.000378(6)
S1ax2	0.007074(9)	0.004552(9)
S1ay2	0.00079(3)	0.02839(3)
S1az2	-0.000017(6)	-0.001856(6)
S1ax3	-0.004001(9)	0.016863(9)
S1ay3	-0.01459(3)	0.00401(3)
S1az3	-0.000729(6)	0.002933(6)
S1ax4	0	-0.001455(7)
S1ay4	0	-0.01002(2)
S1az4	0	-0.000489(5)
O1ax1	0.00074(3)	-0.00189(3)
O1ay1	0.02267(8)	0.00912(9)
O1az1	0.00357(2)	-0.00074(2)
O1ax2	-0.00774(3)	0.00565(3)
O1ay2	-0.03381(8)	-0.00198(8)
O1az2	0.00154(2)	0.00042(2)
O1ax3	-0.00769(3)	-0.01538(3)
O1ay3	0.01087(8)	-0.01427(8)
O1az3	-0.00210(2)	-0.00277(2)
O1ax4	0	0.00278(2)
O1ay4	0	0.01249(7)
O1az4	0	0.000275(15)
O2ax1	-0.00415(3)	0.00213(3)
O2ay1	0.00707(8)	-0.02048(8)
O2az1	-0.004490(19)	0.000992(19)
O2ax2	0.00093(3)	-0.00745(3)
O2ay2	0.03307(8)	0.00119(8)
O2az2	-0.001655(19)	0.001978(19)
O2ax3	0.01331(3)	-0.01171(3)
O2ay3	0.01383(8)	0.00977(8)
O2az3	0.001985(19)	-0.000838(19)
O2ax4	0	0.00054(2)
O2ay4	0	0.01149(6)
O2az4	0	0.000984(14)
O3ax1	-0.00264(3)	0.01650(3)
O3ay1	0.03643(8)	-0.00768(8)
O3az1	-0.001485(18)	0.007454(19)
O3ax2	0.01135(3)	0.00015(3)
O3ay2	0.01641(8)	0.00163(9)
O3az2	0.000405(19)	-0.002561(18)
O3ax3	0.00222(3)	0.01605(3)
O3ay3	-0.00332(9)	0.02020(8)
O3az3	0.000560(18)	0.002139(18)
O3ax4	0	0.000666(19)
O3ay4	0	-0.00376(6)
O3az4	0	0.000400(13)
N1ax1	-0.00285(3)	0.00936(3)
N1ay1	0.03119(10)	-0.00984(9)
N1az1	-0.00139(2)	0.00109(2)
N1ax2	0.00967(3)	0.00160(3)
N1ay2	0.01228(9)	0.02098(10)
N1az2	-0.00042(2)	-0.00181(2)
N1ax3	0.00083(3)	0.01668(3)
N1ay3	-0.00953(9)	0.01121(9)
N1az3	0.00003(2)	0.00283(2)
N1ax4	0	-0.00037(2)
N1ay4	0	-0.00757(7)
N1az4	0	-0.000379(15)
C7ax1	-0.00333(3)	0.01047(4)
C7ay1	0.02820(10)	-0.00575(10)
C7az1	-0.00149(2)	0.00563(3)
C7ax2	0.00983(4)	0.00262(4)
C7ay2	0.01257(10)	0.01127(10)
C7az2	0.00069(3)	-0.00241(2)
C7ax3	-0.00155(4)	0.01647(4)
C7ay3	-0.00821(10)	0.01292(10)
C7az3	0.00000(2)	0.00240(2)
C7ax4	0	-0.00032(3)
C7ay4	0	-0.00492(8)
C7az4	0	0.000121(18)
S1bx1	0.000651(9)	0.023583(15)
S1by1	-0.03699(3)	-0.01112(4)
S1bz1	0.002751(7)	0.002210(11)
S1bx2	-0.011982(14)	0.003763(11)
S1by2	0.02117(4)	-0.05706(3)
S1bz2	-0.006855(10)	0.004352(8)
S1bx3	-0.007121(12)	0.006060(12)
S1by3	0.02037(4)	0.00775(4)
S1bz3	0.000665(9)	-0.001129(9)
O1bx1	0.02658(5)	0.00958(3)
O1by1	-0.04714(13)	0.03580(10)
O1bz1	0.00555(3)	0.00227(3)
O1bx2	0.01592(3)	0.01687(4)
O1by2	-0.08007(10)	-0.03237(13)
O1bz2	0.00362(3)	0.00885(3)
O1bx3	0.01080(3)	0.00196(5)
O1by3	-0.00687(8)	-0.02366(14)
O1bz3	-0.00187(2)	-0.00108(4)
O2bx1	-0.02880(3)	0.01243(4)
O2by1	-0.02745(10)	-0.04520(13)
O2bz1	-0.00324(3)	0.00554(3)
O2bx2	0.00755(4)	-0.00872(4)
O2by2	0.07876(10)	0.02737(12)
O2bz2	-0.00758(3)	-0.00837(3)
O2bx3	0.00117(5)	-0.00936(3)
O2by3	-0.01999(14)	0.01217(8)
O2bz3	0.00234(4)	0.00050(2)
O3bx1	0.00589(3)	0.02235(4)
O3by1	0.05039(10)	-0.00955(13)
O3bz1	0.00403(2)	-0.01665(3)
O3bx2	-0.01151(4)	0.01054(4)
O3by2	-0.00118(11)	0.01814(12)
O3bz2	0.00040(3)	-0.00272(3)
O3bx3	-0.00464(4)	0.00703(3)
O3by3	0.00993(13)	0.00978(9)
O3bz3	0.00261(3)	-0.00025(2)
N1bx1	0.00549(4)	0.02852(5)
N1by1	-0.00110(11)	-0.01440(15)
N1bz1	0.00365(2)	-0.00495(4)
N1bx2	-0.01336(4)	0.01174(4)
N1by2	0.00360(13)	-0.02990(13)
N1bz2	-0.00344(3)	0.00286(3)
N1bx3	-0.00563(5)	0.00712(4)
N1by3	0.02369(15)	0.00337(10)
N1bz3	0.00111(3)	-0.00088(2)
C7bx1	0.00358(4)	0.02049(6)
C7by1	0.02043(11)	-0.00785(17)
C7bz1	0.00448(3)	-0.01006(4)
C7bx2	-0.01114(5)	0.00640(5)
C7by2	0.00112(15)	-0.00515(13)
C7bz2	-0.00167(4)	0.00015(3)
C7bx3	-0.00539(5)	0.00673(4)
C7by3	0.01333(15)	0.00653(12)
C7bz3	0.00164(4)	-0.00043(3)
O28wx1	-0.02839(3)	0.00921(3)
O28wy1	0.00757(9)	0.00339(8)
O28wz1	0.00776(2)	0.00107(2)
O28wx2	-0.00747(3)	0.00215(3)
O28wy2	0.00532(8)	-0.02729(9)
O28wz2	-0.00436(2)	0.00028(2)
O28wx3	0.00015(3)	-0.01075(3)
O28wy3	0.00805(8)	-0.02401(9)
O28wz3	-0.00797(2)	-0.00317(2)
O28wx4	0	-0.00336(6)
O28wy4	0	-0.01326(18)
O28wz4	0	-0.01179(4)
O28w'x1	-0.02839(3)	0.00921(3)
O28w'y1	0.00757(9)	0.00339(8)
O28w'z1	0.00776(2)	0.00107(2)
O28w'x2	-0.00747(3)	0.00215(3)
O28w'y2	0.00532(8)	-0.02729(9)
O28w'z2	-0.00436(2)	0.00028(2)
O28w'x3	0.00015(3)	-0.01075(3)
O28w'y3	0.00805(8)	-0.02401(9)
O28w'z3	-0.00797(2)	-0.00317(2)
O28w'x4	0	-0.00336(6)
O28w'y4	0	-0.01326(18)
O28w'z4	0	-0.01179(4)
O18wx1	0.02208(3)	0.02325(3)
O18wy1	-0.03251(9)	0.00075(8)
O18wz1	-0.00894(2)	0.004996(19)
O18wx2	0.00455(3)	0.00204(3)
O18wy2	-0.00892(8)	0.00218(8)
O18wz2	-0.00342(2)	0.00100(2)
O18wx3	-0.00073(3)	-0.02360(3)
O18wy3	-0.00915(8)	0.01499(8)
O18wz3	-0.00141(2)	-0.003777(19)
O18wx4	0.00235(2)	0
O18wy4	-0.00203(6)	0
O18wz4	0.001581(14)	0
O18w'x1	0.02208(3)	0.02325(3)
O18w'y1	-0.03251(9)	0.00075(8)
O18w'z1	-0.00894(2)	0.004996(19)
O18w'x2	0.00455(3)	0.00204(3)
O18w'y2	-0.00892(8)	0.00218(8)
O18w'z2	-0.00342(2)	0.00100(2)
O18w'x3	-0.00073(3)	-0.02360(3)
O18w'y3	-0.00915(8)	0.01499(8)
O18w'z3	-0.00141(2)	-0.003777(19)
O18w'x4	0.00235(2)	0
O18w'y4	-0.00203(6)	0
O18w'z4	0.001581(14)	0
O18w''x1	0	-0.0620(11)
O18w''y1	0	0.041(3)
O18w''z1	0	-0.0041(9)
O24wx1	-0.00048(3)	0.00225(4)
O24wy1	-0.00090(9)	-0.01471(9)
O24wz1	0.00046(2)	0.00807(2)
O24wx2	0.00672(3)	0.00432(3)
O24wy2	0.00789(9)	-0.01529(9)
O24wz2	0.00332(2)	0.00079(2)
O24wx3	-0.00551(3)	0.01374(3)
O24wy3	0.02079(9)	0.00749(9)
O24wz3	0.00159(2)	0.00248(2)
O24wx4	0	-0.00262(3)
O24wy4	0	0.02913(8)
O24wz4	0	-0.000604(18)
O24w'x1	-0.00048(3)	0.00225(4)
O24w'y1	-0.00090(9)	-0.01471(9)
O24w'z1	0.00046(2)	0.00807(2)
O24w'x2	0.00672(3)	0.00432(3)
O24w'y2	0.00789(9)	-0.01529(9)
O24w'z2	0.00332(2)	0.00079(2)
O24w'x3	-0.00551(3)	0.01374(3)
O24w'y3	0.02079(9)	0.00749(9)
O24w'z3	0.00159(2)	0.00248(2)
O24w'x4	0	-0.00262(3)
O24w'y4	0	0.02913(8)
O24w'z4	0	-0.000604(18)
O23wx1	-0.00759(4)	0.03142(12)
O23wy1	-0.08750(11)	0.0252(4)
O23wz1	0.00137(3)	0.00158(9)
O23wx2	-0.04391(9)	-0.02859(4)
O23wy2	-0.0326(3)	-0.01537(13)
O23wz2	0.01255(6)	0.00678(3)
O23wx3	0	0.01039(6)
O23wy3	0	-0.03423(18)
O23wz3	0	0.00387(4)
Na6x1	-0.00768(2)	0.03501(6)
Na6y1	-0.06413(6)	0.04741(18)
Na6z1	0.000221(15)	0.00293(5)
Na6x2	-0.02032(5)	-0.00990(3)
Na6y2	-0.04155(14)	-0.01359(7)
Na6z2	0.00646(3)	0.003581(18)
Na6x3	0	0.00472(3)
Na6y3	0	-0.03614(9)
Na6z3	0	0.00443(2)
Na2x1	-0.01692(8)	0.01694(11)
Na2y1	0.0908(2)	0.2616(3)
Na2z1	0.00897(6)	0.00354(8)
Na2x2	-0.02092(3)	-0.00476(7)
Na2y2	-0.08323(10)	0.0497(2)
Na2z2	0.00143(2)	0.00137(5)
C1ax1	-0.001891(19)	-0.00239(2)
C1ay1	0.01317(8)	-0.00365(8)
C1az1	-0.001959(13)	0.005095(14)
C1ax2	0.005364(19)	0.00711(2)
C1ay2	-0.00288(8)	0.01573(8)
C1az2	0.001835(13)	-0.001899(14)
C1ax3	-0.01117(2)	0.013444(19)
C1ay3	-0.01015(8)	0.00051(7)
C1az3	-0.001620(13)	0.002054(13)
C1ax4	0.001693(12)	-0.000737(5)
C1ay4	0.00490(5)	-0.00213(2)
C1az4	-0.000057(8)	0.000025(4)
C2ax1	-0.002970(19)	0.00344(2)
C2ay1	0.01434(7)	-0.00089(7)
C2az1	-0.002259(13)	0.007885(14)
C2ax2	0.007275(19)	0.00638(2)
C2ay2	0.00662(7)	0.01012(7)
C2az2	0.002258(13)	-0.002109(13)
C2ax3	-0.00900(2)	0.014176(19)
C2ay3	-0.00885(7)	0.00570(7)
C2az3	-0.001105(13)	0.001968(13)
C2ax4	0.000990(11)	-0.000619(7)
C2ay4	0.00267(5)	-0.00167(3)
C2az4	-0.000306(8)	0.000191(5)
C3ax1	-0.00290(2)	0.00265(2)
C3ay1	0.00689(8)	0.00291(8)
C3az1	-0.003984(12)	0.011952(13)
C3ax2	0.00546(2)	0.00803(2)
C3ay2	0.01069(8)	0.00390(8)
C3az2	0.003825(12)	-0.001519(13)
C3ax3	-0.01305(2)	0.01067(2)
C3ay3	-0.00623(8)	0.00643(8)
C3az3	-0.001230(13)	0.001391(12)
C3ax4	0.001327(14)	-0.000204(2)
C3ay4	0.00007(5)	-0.000011(8)
C3az4	-0.000840(9)	0.0001289(13)
C4ax1	-0.000341(19)	-0.00376(2)
C4ay1	-0.00188(7)	0.00152(7)
C4az1	-0.005996(13)	0.012845(14)
C4ax2	0.001136(19)	0.00904(2)
C4ay2	0.00685(7)	0.00263(7)
C4az2	0.004657(13)	-0.000177(13)
C4ax3	-0.01717(2)	0.004076(19)
C4ay3	-0.00433(7)	0.00431(7)
C4az3	-0.001637(13)	0.000799(13)
C4ax4	0.002037(12)	0.000889(5)
C4ay4	-0.00069(5)	-0.00030(2)
C4az4	-0.000947(8)	-0.000413(4)
C5ax1	0.002364(19)	-0.00907(2)
C5ay1	-0.00231(8)	-0.00207(8)
C5az1	-0.005241(13)	0.010116(14)
C5ax2	-0.000904(19)	0.00861(2)
C5ay2	-0.00355(8)	0.00360(8)
C5az2	0.004129(13)	-0.000065(14)
C5ax3	-0.01825(2)	0.00196(2)
C5ay3	-0.00252(8)	0.00018(7)
C5az3	-0.002092(13)	0.000572(13)
C5ax4	0.002461(11)	0.001546(7)
C5ay4	0.00123(5)	0.00077(3)
C5az4	-0.000621(8)	-0.000390(5)
C6ax1	0.00097(2)	-0.00881(2)
C6ay1	0.00522(8)	-0.00361(8)
C6az1	-0.002898(12)	0.006295(13)
C6ax2	0.00130(2)	0.00836(2)
C6ay2	-0.01011(8)	0.01067(8)
C6az2	0.002854(12)	-0.001181(13)
C6ax3	-0.01662(2)	0.00761(2)
C6ay3	-0.00540(8)	-0.00354(8)
C6az3	-0.002263(13)	0.001240(12)
C6ax4	0.002698(15)	0.000404(2)
C6ay4	0.00452(5)	0.000676(8)
C6az4	-0.000235(9)	-0.0000352(13)
H1c3ax1	-0.00382(3)	0.00666(3)
H1c3ay1	0.00769(11)	0.00506(11)
H1c3az1	-0.004162(15)	0.013916(16)
H1c3ax2	0.00686(3)	0.00767(3)
H1c3ay2	0.01720(11)	0.00025(11)
H1c3az2	0.004144(15)	-0.001707(16)
H1c3ax3	-0.01171(3)	0.01145(3)
H1c3ay3	-0.00556(11)	0.00983(11)
H1c3az3	-0.000892(16)	0.001354(15)
H1c3ax4	0.000844(19)	-0.000220(5)
H1c3ay4	-0.00141(8)	0.00037(2)
H1c3az4	-0.001024(10)	0.000266(3)
H1c4ax1	0.00034(2)	-0.00415(3)
H1c4ay1	-0.00751(11)	0.00180(11)
H1c4az1	-0.008188(17)	0.015183(18)
H1c4ax2	-0.00055(2)	0.00918(3)
H1c4ay2	0.01236(11)	0.00068(11)
H1c4az2	0.005361(17)	0.000903(18)
H1c4ax3	-0.01772(3)	0.00008(2)
H1c4ay3	-0.00442(11)	0.00693(11)
H1c4az3	-0.001478(18)	0.000511(17)
H1c4ax4	0.001802(13)	0.001527(11)
H1c4ay4	-0.00220(6)	-0.00187(5)
H1c4az4	-0.001048(9)	-0.000888(8)
H1c5ax1	0.00576(2)	-0.01256(3)
H1c5ay1	-0.00765(11)	-0.00461(11)
H1c5az1	-0.006652(17)	0.010669(18)
H1c5ax2	-0.00378(2)	0.00780(3)
H1c5ay2	-0.00476(11)	-0.00034(11)
H1c5az2	0.004413(17)	0.001003(18)
H1c5ax3	-0.01851(3)	-0.00386(2)
H1c5ay3	-0.00024(11)	0.00127(11)
H1c5az3	-0.002134(17)	-0.000019(17)
H1c5ax4	0.002030(10)	0.002862(14)
H1c5ay4	0.00047(5)	0.00067(7)
H1c5az4	-0.000503(7)	-0.000709(10)
H1c6ax1	0.00265(3)	-0.01254(3)
H1c6ay1	0.00493(11)	-0.00587(11)
H1c6az1	-0.002332(15)	0.004411(16)
H1c6ax2	-0.00008(3)	0.00823(3)
H1c6ay2	-0.01754(11)	0.01162(11)
H1c6az2	0.002516(15)	-0.001145(16)
H1c6ax3	-0.01765(3)	0.00636(3)
H1c6ay3	-0.00421(11)	-0.00675(11)
H1c6az3	-0.002610(16)	0.001104(15)
H1c6ax4	0.003097(19)	0.000783(5)
H1c6ay4	0.00592(8)	0.00150(2)
H1c6az4	-0.000026(10)	-0.000007(3)
C1bx1	0.00044(2)	0.00966(4)
C1by1	-0.01745(8)	-0.00809(13)
C1bz1	0.003946(12)	-0.00045(2)
C1bx2	-0.00540(4)	-0.00348(2)
C1by2	0.01806(13)	-0.02430(8)
C1bz2	-0.00612(2)	0.001559(13)
C1bx3	-0.00799(2)	0.00337(4)
C1by3	0.00879(8)	0.00477(12)
C1bz3	0.001145(13)	-0.00084(2)
C2bx1	0.00144(2)	0.01047(4)
C2by1	0.00541(8)	-0.00141(13)
C2bz1	0.005674(13)	-0.00738(2)
C2bx2	-0.00642(4)	-0.00206(2)
C2by2	0.00327(12)	-0.00659(8)
C2bz2	-0.00268(2)	0.000009(13)
C2bx3	-0.00734(3)	0.00470(3)
C2by3	0.00712(9)	0.00410(12)
C2bz3	0.001311(14)	-0.000215(19)
C3bx1	0.002505(16)	0.00204(3)
C3by1	0.01895(8)	0.00861(13)
C3bz1	0.007867(16)	-0.01068(3)
C3bx2	-0.00077(3)	-0.005959(16)
C3by2	-0.01032(13)	0.00901(8)
C3bz2	-0.00059(3)	-0.001352(16)
C3bx3	-0.008250(17)	0.00328(3)
C3by3	0.00113(8)	-0.00162(13)
C3bz3	0.001244(16)	0.00040(3)
C4bx1	0.00545(2)	-0.00665(4)
C4by1	0.00721(8)	0.01128(13)
C4bz1	0.008040(12)	-0.00664(2)
C4bx2	0.00789(4)	-0.00712(2)
C4by2	-0.01081(12)	0.00296(8)
C4bz2	-0.00198(2)	-0.001225(13)
C4bx3	-0.00911(2)	0.00004(4)
C4by3	0.00389(8)	-0.00877(12)
C4bz3	0.001100(13)	0.000247(19)
C5bx1	0.00572(2)	-0.00725(4)
C5by1	-0.01395(8)	-0.00113(13)
C5bz1	0.004602(13)	-0.00031(2)
C5bx2	0.00966(4)	-0.00632(2)
C5by2	0.01030(12)	-0.00710(8)
C5bz2	-0.00577(2)	-0.001575(13)
C5bx3	-0.00896(3)	-0.00151(3)
C5by3	0.00762(9)	-0.00650(12)
C5bz3	0.001525(14)	-0.000300(19)
C6bx1	0.001773(16)	0.00051(3)
C6by1	-0.02628(8)	-0.01090(13)
C6bz1	0.002570(16)	0.00295(3)
C6bx2	0.00251(3)	-0.006770(16)
C6by2	0.02688(13)	-0.01989(8)
C6bz2	-0.00818(3)	-0.000076(16)
C6bx3	-0.008799(17)	0.00028(3)
C6by3	0.00674(8)	0.00037(13)
C6bz3	0.001513(16)	-0.00092(3)
H1c3bx1	0.002845(17)	0.00252(3)
H1c3by1	0.03526(12)	0.01264(19)
H1c3bz1	0.00890(2)	-0.01558(4)
H1c3bx2	-0.00175(3)	-0.005416(17)
H1c3by2	-0.01920(19)	0.02254(12)
H1c3bz2	0.00169(3)	-0.00262(2)
H1c3bx3	-0.007830(18)	0.00424(3)
H1c3by3	-0.00084(12)	-0.00137(18)
H1c3bz3	0.00142(2)	0.00084(3)
H1c4bx1	0.00877(3)	-0.01178(5)
H1c4by1	0.01362(12)	0.02023(19)
H1c4bz1	0.010079(15)	-0.00836(2)
H1c4bx2	0.01294(5)	-0.00597(3)
H1c4by2	-0.02477(18)	0.00580(12)
H1c4bz2	-0.00031(2)	-0.001370(16)
H1c4bx3	-0.00926(4)	-0.00132(5)
H1c4by3	0.00683(14)	-0.01388(17)
H1c4bz3	0.000895(17)	0.00054(2)
H1c5bx1	0.00991(3)	-0.01241(5)
H1c5by1	-0.02023(12)	-0.00378(19)
H1c5bz1	0.003384(16)	0.00172(2)
H1c5bx2	0.01554(4)	-0.00318(4)
H1c5by2	0.01286(17)	-0.00556(14)
H1c5bz2	-0.00646(2)	-0.003091(18)
H1c5bx3	-0.00848(4)	-0.00389(4)
H1c5by3	0.01338(16)	-0.00769(15)
H1c5bz3	0.00188(2)	-0.00011(2)
H1c6bx1	0.001596(17)	0.00002(3)
H1c6by1	-0.04045(12)	-0.0200(2)
H1c6bz1	0.00004(2)	0.00723(4)
H1c6bx2	0.00364(3)	-0.006756(17)
H1c6by2	0.04244(19)	-0.02539(12)
H1c6bz2	-0.01087(4)	-0.00050(2)
H1c6bx3	-0.008747(18)	-0.00073(3)
H1c6by3	0.00830(12)	0.00197(19)
H1c6bz3	0.00185(2)	-0.00129(3)

Definition of the ADP Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Tensor element	Wave vector code
S1aU111	S1a	U11	1
S1aU221	S1a	U22	1
S1aU331	S1a	U33	1
S1aU121	S1a	U12	1
S1aU131	S1a	U13	1
S1aU231	S1a	U23	1
S1aU112	S1a	U11	2
S1aU222	S1a	U22	2
S1aU332	S1a	U33	2
S1aU122	S1a	U12	2
S1aU132	S1a	U13	2
S1aU232	S1a	U23	2
S1aU113	S1a	U11	3
S1aU223	S1a	U22	3
S1aU333	S1a	U33	3
S1aU123	S1a	U12	3
S1aU133	S1a	U13	3
S1aU233	S1a	U23	3
S1aU114	S1a	U11	4
S1aU224	S1a	U22	4
S1aU334	S1a	U33	4
S1aU124	S1a	U12	4
S1aU134	S1a	U13	4
S1aU234	S1a	U23	4
O1aU111	O1a	U11	1
O1aU221	O1a	U22	1
O1aU331	O1a	U33	1
O1aU121	O1a	U12	1
O1aU131	O1a	U13	1
O1aU231	O1a	U23	1
O1aU112	O1a	U11	2
O1aU222	O1a	U22	2
O1aU332	O1a	U33	2
O1aU122	O1a	U12	2
O1aU132	O1a	U13	2
O1aU232	O1a	U23	2
O1aU113	O1a	U11	3
O1aU223	O1a	U22	3
O1aU333	O1a	U33	3
O1aU123	O1a	U12	3
O1aU133	O1a	U13	3
O1aU233	O1a	U23	3
O1aU114	O1a	U11	4
O1aU224	O1a	U22	4
O1aU334	O1a	U33	4
O1aU124	O1a	U12	4
O1aU134	O1a	U13	4
O1aU234	O1a	U23	4
O2aU111	O2a	U11	1
O2aU221	O2a	U22	1
O2aU331	O2a	U33	1
O2aU121	O2a	U12	1
O2aU131	O2a	U13	1
O2aU231	O2a	U23	1
O2aU112	O2a	U11	2
O2aU222	O2a	U22	2
O2aU332	O2a	U33	2
O2aU122	O2a	U12	2
O2aU132	O2a	U13	2
O2aU232	O2a	U23	2
O2aU113	O2a	U11	3
O2aU223	O2a	U22	3
O2aU333	O2a	U33	3
O2aU123	O2a	U12	3
O2aU133	O2a	U13	3
O2aU233	O2a	U23	3
O2aU114	O2a	U11	4
O2aU224	O2a	U22	4
O2aU334	O2a	U33	4
O2aU124	O2a	U12	4
O2aU134	O2a	U13	4
O2aU234	O2a	U23	4
O3aU111	O3a	U11	1
O3aU221	O3a	U22	1
O3aU331	O3a	U33	1
O3aU121	O3a	U12	1
O3aU131	O3a	U13	1
O3aU231	O3a	U23	1
O3aU112	O3a	U11	2
O3aU222	O3a	U22	2
O3aU332	O3a	U33	2
O3aU122	O3a	U12	2
O3aU132	O3a	U13	2
O3aU232	O3a	U23	2
O3aU113	O3a	U11	3
O3aU223	O3a	U22	3
O3aU333	O3a	U33	3
O3aU123	O3a	U12	3
O3aU133	O3a	U13	3
O3aU233	O3a	U23	3
O3aU114	O3a	U11	4
O3aU224	O3a	U22	4
O3aU334	O3a	U33	4
O3aU124	O3a	U12	4
O3aU134	O3a	U13	4
O3aU234	O3a	U23	4
N1aU111	N1a	U11	1
N1aU221	N1a	U22	1
N1aU331	N1a	U33	1
N1aU121	N1a	U12	1
N1aU131	N1a	U13	1
N1aU231	N1a	U23	1
N1aU112	N1a	U11	2
N1aU222	N1a	U22	2
N1aU332	N1a	U33	2
N1aU122	N1a	U12	2
N1aU132	N1a	U13	2
N1aU232	N1a	U23	2
N1aU113	N1a	U11	3
N1aU223	N1a	U22	3
N1aU333	N1a	U33	3
N1aU123	N1a	U12	3
N1aU133	N1a	U13	3
N1aU233	N1a	U23	3
N1aU114	N1a	U11	4
N1aU224	N1a	U22	4
N1aU334	N1a	U33	4
N1aU124	N1a	U12	4
N1aU134	N1a	U13	4
N1aU234	N1a	U23	4
C7aU111	C7a	U11	1
C7aU221	C7a	U22	1
C7aU331	C7a	U33	1
C7aU121	C7a	U12	1
C7aU131	C7a	U13	1
C7aU231	C7a	U23	1
C7aU112	C7a	U11	2
C7aU222	C7a	U22	2
C7aU332	C7a	U33	2
C7aU122	C7a	U12	2
C7aU132	C7a	U13	2
C7aU232	C7a	U23	2
C7aU113	C7a	U11	3
C7aU223	C7a	U22	3
C7aU333	C7a	U33	3
C7aU123	C7a	U12	3
C7aU133	C7a	U13	3
C7aU233	C7a	U23	3
C7aU114	C7a	U11	4
C7aU224	C7a	U22	4
C7aU334	C7a	U33	4
C7aU124	C7a	U12	4
C7aU134	C7a	U13	4
C7aU234	C7a	U23	4
S1bU111	S1b	U11	1
S1bU221	S1b	U22	1
S1bU331	S1b	U33	1
S1bU121	S1b	U12	1
S1bU131	S1b	U13	1
S1bU231	S1b	U23	1
S1bU112	S1b	U11	2
S1bU222	S1b	U22	2
S1bU332	S1b	U33	2
S1bU122	S1b	U12	2
S1bU132	S1b	U13	2
S1bU232	S1b	U23	2
S1bU113	S1b	U11	3
S1bU223	S1b	U22	3
S1bU333	S1b	U33	3
S1bU123	S1b	U12	3
S1bU133	S1b	U13	3
S1bU233	S1b	U23	3
O1bU111	O1b	U11	1
O1bU221	O1b	U22	1
O1bU331	O1b	U33	1
O1bU121	O1b	U12	1
O1bU131	O1b	U13	1
O1bU231	O1b	U23	1
O1bU112	O1b	U11	2
O1bU222	O1b	U22	2
O1bU332	O1b	U33	2
O1bU122	O1b	U12	2
O1bU132	O1b	U13	2
O1bU232	O1b	U23	2
O1bU113	O1b	U11	3
O1bU223	O1b	U22	3
O1bU333	O1b	U33	3
O1bU123	O1b	U12	3
O1bU133	O1b	U13	3
O1bU233	O1b	U23	3
O2bU111	O2b	U11	1
O2bU221	O2b	U22	1
O2bU331	O2b	U33	1
O2bU121	O2b	U12	1
O2bU131	O2b	U13	1
O2bU231	O2b	U23	1
O2bU112	O2b	U11	2
O2bU222	O2b	U22	2
O2bU332	O2b	U33	2
O2bU122	O2b	U12	2
O2bU132	O2b	U13	2
O2bU232	O2b	U23	2
O2bU113	O2b	U11	3
O2bU223	O2b	U22	3
O2bU333	O2b	U33	3
O2bU123	O2b	U12	3
O2bU133	O2b	U13	3
O2bU233	O2b	U23	3
O3bU111	O3b	U11	1
O3bU221	O3b	U22	1
O3bU331	O3b	U33	1
O3bU121	O3b	U12	1
O3bU131	O3b	U13	1
O3bU231	O3b	U23	1
O3bU112	O3b	U11	2
O3bU222	O3b	U22	2
O3bU332	O3b	U33	2
O3bU122	O3b	U12	2
O3bU132	O3b	U13	2
O3bU232	O3b	U23	2
O3bU113	O3b	U11	3
O3bU223	O3b	U22	3
O3bU333	O3b	U33	3
O3bU123	O3b	U12	3
O3bU133	O3b	U13	3
O3bU233	O3b	U23	3
N1bU111	N1b	U11	1
N1bU221	N1b	U22	1
N1bU331	N1b	U33	1
N1bU121	N1b	U12	1
N1bU131	N1b	U13	1
N1bU231	N1b	U23	1
N1bU112	N1b	U11	2
N1bU222	N1b	U22	2
N1bU332	N1b	U33	2
N1bU122	N1b	U12	2
N1bU132	N1b	U13	2
N1bU232	N1b	U23	2
N1bU113	N1b	U11	3
N1bU223	N1b	U22	3
N1bU333	N1b	U33	3
N1bU123	N1b	U12	3
N1bU133	N1b	U13	3
N1bU233	N1b	U23	3
C7bU111	C7b	U11	1
C7bU221	C7b	U22	1
C7bU331	C7b	U33	1
C7bU121	C7b	U12	1
C7bU131	C7b	U13	1
C7bU231	C7b	U23	1
C7bU112	C7b	U11	2
C7bU222	C7b	U22	2
C7bU332	C7b	U33	2
C7bU122	C7b	U12	2
C7bU132	C7b	U13	2
C7bU232	C7b	U23	2
C7bU113	C7b	U11	3
C7bU223	C7b	U22	3
C7bU333	C7b	U33	3
C7bU123	C7b	U12	3
C7bU133	C7b	U13	3
C7bU233	C7b	U23	3
O28wU111	O28w	U11	1
O28wU221	O28w	U22	1
O28wU331	O28w	U33	1
O28wU121	O28w	U12	1
O28wU131	O28w	U13	1
O28wU231	O28w	U23	1
O28wU112	O28w	U11	2
O28wU222	O28w	U22	2
O28wU332	O28w	U33	2
O28wU122	O28w	U12	2
O28wU132	O28w	U13	2
O28wU232	O28w	U23	2
O28wU113	O28w	U11	3
O28wU223	O28w	U22	3
O28wU333	O28w	U33	3
O28wU123	O28w	U12	3
O28wU133	O28w	U13	3
O28wU233	O28w	U23	3
O18wU111	O18w	U11	1
O18wU221	O18w	U22	1
O18wU331	O18w	U33	1
O18wU121	O18w	U12	1
O18wU131	O18w	U13	1
O18wU231	O18w	U23	1
O18wU112	O18w	U11	2
O18wU222	O18w	U22	2
O18wU332	O18w	U33	2
O18wU122	O18w	U12	2
O18wU132	O18w	U13	2
O18wU232	O18w	U23	2
O18wU113	O18w	U11	3
O18wU223	O18w	U22	3
O18wU333	O18w	U33	3
O18wU123	O18w	U12	3
O18wU133	O18w	U13	3
O18wU233	O18w	U23	3
O24wU111	O24w	U11	1
O24wU221	O24w	U22	1
O24wU331	O24w	U33	1
O24wU121	O24w	U12	1
O24wU131	O24w	U13	1
O24wU231	O24w	U23	1
O24wU112	O24w	U11	2
O24wU222	O24w	U22	2
O24wU332	O24w	U33	2
O24wU122	O24w	U12	2
O24wU132	O24w	U13	2
O24wU232	O24w	U23	2
O24wU113	O24w	U11	3
O24wU223	O24w	U22	3
O24wU333	O24w	U33	3
O24wU123	O24w	U12	3
O24wU133	O24w	U13	3
O24wU233	O24w	U23	3
O23wU111	O23w	U11	1
O23wU221	O23w	U22	1
O23wU331	O23w	U33	1
O23wU121	O23w	U12	1
O23wU131	O23w	U13	1
O23wU231	O23w	U23	1
O23wU112	O23w	U11	2
O23wU222	O23w	U22	2
O23wU332	O23w	U33	2
O23wU122	O23w	U12	2
O23wU132	O23w	U13	2
O23wU232	O23w	U23	2
O23wU113	O23w	U11	3
O23wU223	O23w	U22	3
O23wU333	O23w	U33	3
O23wU123	O23w	U12	3
O23wU133	O23w	U13	3
O23wU233	O23w	U23	3
Na6U111	Na6	U11	1
Na6U221	Na6	U22	1
Na6U331	Na6	U33	1
Na6U121	Na6	U12	1
Na6U131	Na6	U13	1
Na6U231	Na6	U23	1
Na6U112	Na6	U11	2
Na6U222	Na6	U22	2
Na6U332	Na6	U33	2
Na6U122	Na6	U12	2
Na6U132	Na6	U13	2
Na6U232	Na6	U23	2
Na6U113	Na6	U11	3
Na6U223	Na6	U22	3
Na6U333	Na6	U33	3
Na6U123	Na6	U12	3
Na6U133	Na6	U13	3
Na6U233	Na6	U23	3
Na2U111	Na2	U11	1
Na2U221	Na2	U22	1
Na2U331	Na2	U33	1
Na2U121	Na2	U12	1
Na2U131	Na2	U13	1
Na2U231	Na2	U23	1
Na2U112	Na2	U11	2
Na2U222	Na2	U22	2
Na2U332	Na2	U33	2
Na2U122	Na2	U12	2
Na2U132	Na2	U13	2
Na2U232	Na2	U23	2
C1aU111	C1a	U11	1
C1aU221	C1a	U22	1
C1aU331	C1a	U33	1
C1aU121	C1a	U12	1
C1aU131	C1a	U13	1
C1aU231	C1a	U23	1
C1aU112	C1a	U11	2
C1aU222	C1a	U22	2
C1aU332	C1a	U33	2
C1aU122	C1a	U12	2
C1aU132	C1a	U13	2
C1aU232	C1a	U23	2
C1aU113	C1a	U11	3
C1aU223	C1a	U22	3
C1aU333	C1a	U33	3
C1aU123	C1a	U12	3
C1aU133	C1a	U13	3
C1aU233	C1a	U23	3
C2aU111	C2a	U11	1
C2aU221	C2a	U22	1
C2aU331	C2a	U33	1
C2aU121	C2a	U12	1
C2aU131	C2a	U13	1
C2aU231	C2a	U23	1
C2aU112	C2a	U11	2
C2aU222	C2a	U22	2
C2aU332	C2a	U33	2
C2aU122	C2a	U12	2
C2aU132	C2a	U13	2
C2aU232	C2a	U23	2
C2aU113	C2a	U11	3
C2aU223	C2a	U22	3
C2aU333	C2a	U33	3
C2aU123	C2a	U12	3
C2aU133	C2a	U13	3
C2aU233	C2a	U23	3
C3aU111	C3a	U11	1
C3aU221	C3a	U22	1
C3aU331	C3a	U33	1
C3aU121	C3a	U12	1
C3aU131	C3a	U13	1
C3aU231	C3a	U23	1
C3aU112	C3a	U11	2
C3aU222	C3a	U22	2
C3aU332	C3a	U33	2
C3aU122	C3a	U12	2
C3aU132	C3a	U13	2
C3aU232	C3a	U23	2
C3aU113	C3a	U11	3
C3aU223	C3a	U22	3
C3aU333	C3a	U33	3
C3aU123	C3a	U12	3
C3aU133	C3a	U13	3
C3aU233	C3a	U23	3
C4aU111	C4a	U11	1
C4aU221	C4a	U22	1
C4aU331	C4a	U33	1
C4aU121	C4a	U12	1
C4aU131	C4a	U13	1
C4aU231	C4a	U23	1
C4aU112	C4a	U11	2
C4aU222	C4a	U22	2
C4aU332	C4a	U33	2
C4aU122	C4a	U12	2
C4aU132	C4a	U13	2
C4aU232	C4a	U23	2
C4aU113	C4a	U11	3
C4aU223	C4a	U22	3
C4aU333	C4a	U33	3
C4aU123	C4a	U12	3
C4aU133	C4a	U13	3
C4aU233	C4a	U23	3
C5aU111	C5a	U11	1
C5aU221	C5a	U22	1
C5aU331	C5a	U33	1
C5aU121	C5a	U12	1
C5aU131	C5a	U13	1
C5aU231	C5a	U23	1
C5aU112	C5a	U11	2
C5aU222	C5a	U22	2
C5aU332	C5a	U33	2
C5aU122	C5a	U12	2
C5aU132	C5a	U13	2
C5aU232	C5a	U23	2
C5aU113	C5a	U11	3
C5aU223	C5a	U22	3
C5aU333	C5a	U33	3
C5aU123	C5a	U12	3
C5aU133	C5a	U13	3
C5aU233	C5a	U23	3
C6aU111	C6a	U11	1
C6aU221	C6a	U22	1
C6aU331	C6a	U33	1
C6aU121	C6a	U12	1
C6aU131	C6a	U13	1
C6aU231	C6a	U23	1
C6aU112	C6a	U11	2
C6aU222	C6a	U22	2
C6aU332	C6a	U33	2
C6aU122	C6a	U12	2
C6aU132	C6a	U13	2
C6aU232	C6a	U23	2
C6aU113	C6a	U11	3
C6aU223	C6a	U22	3
C6aU333	C6a	U33	3
C6aU123	C6a	U12	3
C6aU133	C6a	U13	3
C6aU233	C6a	U23	3
H1c3aU111	H1c3a	U11	1
H1c3aU221	H1c3a	U22	1
H1c3aU331	H1c3a	U33	1
H1c3aU121	H1c3a	U12	1
H1c3aU131	H1c3a	U13	1
H1c3aU231	H1c3a	U23	1
H1c3aU112	H1c3a	U11	2
H1c3aU222	H1c3a	U22	2
H1c3aU332	H1c3a	U33	2
H1c3aU122	H1c3a	U12	2
H1c3aU132	H1c3a	U13	2
H1c3aU232	H1c3a	U23	2
H1c3aU113	H1c3a	U11	3
H1c3aU223	H1c3a	U22	3
H1c3aU333	H1c3a	U33	3
H1c3aU123	H1c3a	U12	3
H1c3aU133	H1c3a	U13	3
H1c3aU233	H1c3a	U23	3
H1c4aU111	H1c4a	U11	1
H1c4aU221	H1c4a	U22	1
H1c4aU331	H1c4a	U33	1
H1c4aU121	H1c4a	U12	1
H1c4aU131	H1c4a	U13	1
H1c4aU231	H1c4a	U23	1
H1c4aU112	H1c4a	U11	2
H1c4aU222	H1c4a	U22	2
H1c4aU332	H1c4a	U33	2
H1c4aU122	H1c4a	U12	2
H1c4aU132	H1c4a	U13	2
H1c4aU232	H1c4a	U23	2
H1c4aU113	H1c4a	U11	3
H1c4aU223	H1c4a	U22	3
H1c4aU333	H1c4a	U33	3
H1c4aU123	H1c4a	U12	3
H1c4aU133	H1c4a	U13	3
H1c4aU233	H1c4a	U23	3
H1c5aU111	H1c5a	U11	1
H1c5aU221	H1c5a	U22	1
H1c5aU331	H1c5a	U33	1
H1c5aU121	H1c5a	U12	1
H1c5aU131	H1c5a	U13	1
H1c5aU231	H1c5a	U23	1
H1c5aU112	H1c5a	U11	2
H1c5aU222	H1c5a	U22	2
H1c5aU332	H1c5a	U33	2
H1c5aU122	H1c5a	U12	2
H1c5aU132	H1c5a	U13	2
H1c5aU232	H1c5a	U23	2
H1c5aU113	H1c5a	U11	3
H1c5aU223	H1c5a	U22	3
H1c5aU333	H1c5a	U33	3
H1c5aU123	H1c5a	U12	3
H1c5aU133	H1c5a	U13	3
H1c5aU233	H1c5a	U23	3
H1c6aU111	H1c6a	U11	1
H1c6aU221	H1c6a	U22	1
H1c6aU331	H1c6a	U33	1
H1c6aU121	H1c6a	U12	1
H1c6aU131	H1c6a	U13	1
H1c6aU231	H1c6a	U23	1
H1c6aU112	H1c6a	U11	2
H1c6aU222	H1c6a	U22	2
H1c6aU332	H1c6a	U33	2
H1c6aU122	H1c6a	U12	2
H1c6aU132	H1c6a	U13	2
H1c6aU232	H1c6a	U23	2
H1c6aU113	H1c6a	U11	3
H1c6aU223	H1c6a	U22	3
H1c6aU333	H1c6a	U33	3
H1c6aU123	H1c6a	U12	3
H1c6aU133	H1c6a	U13	3
H1c6aU233	H1c6a	U23	3
C1bU111	C1b	U11	1
C1bU221	C1b	U22	1
C1bU331	C1b	U33	1
C1bU121	C1b	U12	1
C1bU131	C1b	U13	1
C1bU231	C1b	U23	1
C1bU112	C1b	U11	2
C1bU222	C1b	U22	2
C1bU332	C1b	U33	2
C1bU122	C1b	U12	2
C1bU132	C1b	U13	2
C1bU232	C1b	U23	2
C1bU113	C1b	U11	3
C1bU223	C1b	U22	3
C1bU333	C1b	U33	3
C1bU123	C1b	U12	3
C1bU133	C1b	U13	3
C1bU233	C1b	U23	3
C2bU111	C2b	U11	1
C2bU221	C2b	U22	1
C2bU331	C2b	U33	1
C2bU121	C2b	U12	1
C2bU131	C2b	U13	1
C2bU231	C2b	U23	1
C2bU112	C2b	U11	2
C2bU222	C2b	U22	2
C2bU332	C2b	U33	2
C2bU122	C2b	U12	2
C2bU132	C2b	U13	2
C2bU232	C2b	U23	2
C2bU113	C2b	U11	3
C2bU223	C2b	U22	3
C2bU333	C2b	U33	3
C2bU123	C2b	U12	3
C2bU133	C2b	U13	3
C2bU233	C2b	U23	3
C3bU111	C3b	U11	1
C3bU221	C3b	U22	1
C3bU331	C3b	U33	1
C3bU121	C3b	U12	1
C3bU131	C3b	U13	1
C3bU231	C3b	U23	1
C3bU112	C3b	U11	2
C3bU222	C3b	U22	2
C3bU332	C3b	U33	2
C3bU122	C3b	U12	2
C3bU132	C3b	U13	2
C3bU232	C3b	U23	2
C3bU113	C3b	U11	3
C3bU223	C3b	U22	3
C3bU333	C3b	U33	3
C3bU123	C3b	U12	3
C3bU133	C3b	U13	3
C3bU233	C3b	U23	3
C4bU111	C4b	U11	1
C4bU221	C4b	U22	1
C4bU331	C4b	U33	1
C4bU121	C4b	U12	1
C4bU131	C4b	U13	1
C4bU231	C4b	U23	1
C4bU112	C4b	U11	2
C4bU222	C4b	U22	2
C4bU332	C4b	U33	2
C4bU122	C4b	U12	2
C4bU132	C4b	U13	2
C4bU232	C4b	U23	2
C4bU113	C4b	U11	3
C4bU223	C4b	U22	3
C4bU333	C4b	U33	3
C4bU123	C4b	U12	3
C4bU133	C4b	U13	3
C4bU233	C4b	U23	3
C5bU111	C5b	U11	1
C5bU221	C5b	U22	1
C5bU331	C5b	U33	1
C5bU121	C5b	U12	1
C5bU131	C5b	U13	1
C5bU231	C5b	U23	1
C5bU112	C5b	U11	2
C5bU222	C5b	U22	2
C5bU332	C5b	U33	2
C5bU122	C5b	U12	2
C5bU132	C5b	U13	2
C5bU232	C5b	U23	2
C5bU113	C5b	U11	3
C5bU223	C5b	U22	3
C5bU333	C5b	U33	3
C5bU123	C5b	U12	3
C5bU133	C5b	U13	3
C5bU233	C5b	U23	3
C6bU111	C6b	U11	1
C6bU221	C6b	U22	1
C6bU331	C6b	U33	1
C6bU121	C6b	U12	1
C6bU131	C6b	U13	1
C6bU231	C6b	U23	1
C6bU112	C6b	U11	2
C6bU222	C6b	U22	2
C6bU332	C6b	U33	2
C6bU122	C6b	U12	2
C6bU132	C6b	U13	2
C6bU232	C6b	U23	2
C6bU113	C6b	U11	3
C6bU223	C6b	U22	3
C6bU333	C6b	U33	3
C6bU123	C6b	U12	3
C6bU133	C6b	U13	3
C6bU233	C6b	U23	3
H1c3bU111	H1c3b	U11	1
H1c3bU221	H1c3b	U22	1
H1c3bU331	H1c3b	U33	1
H1c3bU121	H1c3b	U12	1
H1c3bU131	H1c3b	U13	1
H1c3bU231	H1c3b	U23	1
H1c3bU112	H1c3b	U11	2
H1c3bU222	H1c3b	U22	2
H1c3bU332	H1c3b	U33	2
H1c3bU122	H1c3b	U12	2
H1c3bU132	H1c3b	U13	2
H1c3bU232	H1c3b	U23	2
H1c3bU113	H1c3b	U11	3
H1c3bU223	H1c3b	U22	3
H1c3bU333	H1c3b	U33	3
H1c3bU123	H1c3b	U12	3
H1c3bU133	H1c3b	U13	3
H1c3bU233	H1c3b	U23	3
H1c4bU111	H1c4b	U11	1
H1c4bU221	H1c4b	U22	1
H1c4bU331	H1c4b	U33	1
H1c4bU121	H1c4b	U12	1
H1c4bU131	H1c4b	U13	1
H1c4bU231	H1c4b	U23	1
H1c4bU112	H1c4b	U11	2
H1c4bU222	H1c4b	U22	2
H1c4bU332	H1c4b	U33	2
H1c4bU122	H1c4b	U12	2
H1c4bU132	H1c4b	U13	2
H1c4bU232	H1c4b	U23	2
H1c4bU113	H1c4b	U11	3
H1c4bU223	H1c4b	U22	3
H1c4bU333	H1c4b	U33	3
H1c4bU123	H1c4b	U12	3
H1c4bU133	H1c4b	U13	3
H1c4bU233	H1c4b	U23	3
H1c5bU111	H1c5b	U11	1
H1c5bU221	H1c5b	U22	1
H1c5bU331	H1c5b	U33	1
H1c5bU121	H1c5b	U12	1
H1c5bU131	H1c5b	U13	1
H1c5bU231	H1c5b	U23	1
H1c5bU112	H1c5b	U11	2
H1c5bU222	H1c5b	U22	2
H1c5bU332	H1c5b	U33	2
H1c5bU122	H1c5b	U12	2
H1c5bU132	H1c5b	U13	2
H1c5bU232	H1c5b	U23	2
H1c5bU113	H1c5b	U11	3
H1c5bU223	H1c5b	U22	3
H1c5bU333	H1c5b	U33	3
H1c5bU123	H1c5b	U12	3
H1c5bU133	H1c5b	U13	3
H1c5bU233	H1c5b	U23	3
H1c6bU111	H1c6b	U11	1
H1c6bU221	H1c6b	U22	1
H1c6bU331	H1c6b	U33	1
H1c6bU121	H1c6b	U12	1
H1c6bU131	H1c6b	U13	1
H1c6bU231	H1c6b	U23	1
H1c6bU112	H1c6b	U11	2
H1c6bU222	H1c6b	U22	2
H1c6bU332	H1c6b	U33	2
H1c6bU122	H1c6b	U12	2
H1c6bU132	H1c6b	U13	2
H1c6bU232	H1c6b	U23	2
H1c6bU113	H1c6b	U11	3
H1c6bU223	H1c6b	U22	3
H1c6bU333	H1c6b	U33	3
H1c6bU123	H1c6b	U12	3
H1c6bU133	H1c6b	U13	3
H1c6bU233	H1c6b	U23	3

ADP Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
S1aU111	-0.00057(6)	0.00022(7)
S1aU221	0.00126(8)	0.00184(8)
S1aU331	-0.00026(7)	0.00013(7)
S1aU121	0.00040(5)	0.00038(6)
S1aU131	-0.00049(5)	0.00088(5)
S1aU231	-0.00005(6)	-0.00026(6)
S1aU112	-0.00069(6)	-0.00098(7)
S1aU222	-0.00009(8)	0.00197(8)
S1aU332	-0.00067(7)	-0.00078(7)
S1aU122	-0.00021(6)	-0.00044(6)
S1aU132	-0.00008(5)	-0.00090(5)
S1aU232	0.00017(6)	-0.00101(6)
S1aU113	-0.00020(7)	-0.00005(6)
S1aU223	-0.00099(8)	-0.00003(8)
S1aU333	0.00092(7)	-0.00076(7)
S1aU123	0.00053(6)	0.00041(6)
S1aU133	0.00105(5)	-0.00023(5)
S1aU233	0.00077(6)	0.00029(6)
S1aU114	0	0.00043(5)
S1aU224	0	0.00061(6)
S1aU334	0	0.00059(6)
S1aU124	0	-0.00005(4)
S1aU134	0	0.00063(4)
S1aU234	0	-0.00008(5)
O1aU111	-0.0001(2)	0.0001(2)
O1aU221	-0.0003(3)	0.0029(3)
O1aU331	-0.0007(3)	0.0002(3)
O1aU121	-0.00014(19)	0.0015(2)
O1aU131	-0.00002(19)	0.00015(19)
O1aU231	0.0002(2)	-0.0005(2)
O1aU112	-0.0003(2)	-0.0019(2)
O1aU222	-0.0032(3)	0.0003(3)
O1aU332	0.0012(3)	-0.0006(3)
O1aU122	-0.0013(2)	-0.0007(2)
O1aU132	0.00157(20)	0.00032(19)
O1aU232	0.0011(2)	0.0001(2)
O1aU113	0.0000(2)	0.0001(2)
O1aU223	0.0014(3)	-0.0019(3)
O1aU333	-0.0002(3)	0.0015(3)
O1aU123	0.0002(2)	-0.0006(2)
O1aU133	-0.0016(2)	0.00139(19)
O1aU233	-0.0011(2)	0.0010(2)
O1aU114	0	-0.00019(18)
O1aU224	0	-0.0012(2)
O1aU334	0	-0.0006(2)
O1aU124	0	-0.00035(16)
O1aU134	0	-0.00082(15)
O1aU234	0	-0.00006(17)
O2aU111	0.0000(2)	0.0005(2)
O2aU221	0.0027(3)	0.0007(3)
O2aU331	0.0000(3)	0.0005(3)
O2aU121	-0.0011(2)	0.0002(2)
O2aU131	0.00013(19)	0.0015(2)
O2aU231	-0.0014(2)	0.0000(2)
O2aU112	-0.0006(2)	0.0005(2)
O2aU222	0.0036(3)	0.0005(3)
O2aU332	-0.0007(3)	0.0004(3)
O2aU122	-0.0024(2)	0.0003(2)
O2aU132	-0.0002(2)	0.00016(19)
O2aU232	-0.0022(2)	0.0003(2)
O2aU113	0.0003(2)	0.0013(2)
O2aU223	0.0020(3)	0.0021(3)
O2aU333	-0.0018(3)	-0.0002(3)
O2aU123	-0.0013(2)	-0.0020(2)
O2aU133	-0.00086(20)	-0.0002(2)
O2aU233	-0.0005(2)	-0.0007(2)
O2aU114	0	-0.00131(18)
O2aU224	0	-0.0002(2)
O2aU334	0	-0.00099(19)
O2aU124	0	0.00073(15)
O2aU134	0	-0.00088(15)
O2aU234	0	0.00050(16)
O3aU111	0.0014(2)	0.0005(2)
O3aU221	0.0012(3)	0.0063(3)
O3aU331	0.0005(2)	0.0008(2)
O3aU121	0.00175(20)	-0.0009(2)
O3aU131	0.00053(18)	0.00153(19)
O3aU231	0.0011(2)	-0.0004(2)
O3aU112	-0.0025(2)	0.0019(2)
O3aU222	-0.0014(3)	0.0003(3)
O3aU332	-0.0007(2)	0.0002(2)
O3aU122	0.0003(2)	-0.0011(2)
O3aU132	-0.00049(18)	0.00065(18)
O3aU232	0.0000(2)	-0.0012(2)
O3aU113	-0.0011(2)	0.0006(2)
O3aU223	-0.0010(3)	-0.0007(3)
O3aU333	0.0001(2)	-0.0004(2)
O3aU123	0.0004(2)	-0.00042(19)
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H1c4aU231	-0.000936	0.000299
H1c4aU112	0.000451	-0.002435
H1c4aU222	0.002115	0.001977
H1c4aU332	-0.001813	-0.002607
H1c4aU122	0.000371	0.000671
H1c4aU132	-0.00065	0.001175
H1c4aU232	-0.001458	-0.000752
H1c4aU113	0.000486	0.001253
H1c4aU223	0.009357	0.004361
H1c4aU333	-0.001561	0.000829
H1c4aU123	-0.00087	-0.001144
H1c4aU133	0.000312	-0.000736
H1c4aU233	0.000286	-0.001695
H1c5aU111	-0.003131	0.000335
H1c5aU221	0.000562	-0.000949
H1c5aU331	0.001079	0.000325
H1c5aU121	-0.001332	0.000211
H1c5aU131	0.000122	0.001009
H1c5aU231	0.000657	-0.000447
H1c5aU112	0.002441	-0.003568
H1c5aU222	0.003138	-0.001308
H1c5aU332	-0.001024	-0.002192
H1c5aU122	0.001539	0.000047
H1c5aU132	0.000096	0.00119
H1c5aU232	-0.00112	0.000862
H1c5aU113	0.000033	0.003591
H1c5aU223	0.009884	0.007481
H1c5aU333	-0.000442	0.000231
H1c5aU123	-0.001065	-0.000361
H1c5aU133	0.001151	-0.000069
H1c5aU233	-0.00044	-0.001889
H1c6aU111	-0.002758	0.00069
H1c6aU221	-0.003068	-0.001728
H1c6aU331	0.000406	0.000312
H1c6aU121	-0.001875	0.00129
H1c6aU131	-0.000287	0.000927
H1c6aU231	0.000041	0.000184
H1c6aU112	0.001012	-0.003898
H1c6aU222	-0.000721	-0.00285
H1c6aU332	0.000137	-0.000675
H1c6aU122	0.001231	-0.001086
H1c6aU132	0.001366	-0.000119
H1c6aU232	0.000795	0.00101
H1c6aU113	0.001593	0.00279
H1c6aU223	0.012137	0.002449
H1c6aU333	0.000639	-0.000223
H1c6aU123	-0.000246	0.000567
H1c6aU133	0.001381	0.00077
H1c6aU233	-0.001289	0.000449
C1bU111	0.000425	0.000319
C1bU221	0.00061	0.001052
C1bU331	0.000028	0.002291
C1bU121	-0.000501	0.000227
C1bU131	0.000014	0.001783
C1bU231	-0.001029	-0.000271
C1bU112	-0.000446	-0.000252
C1bU222	-0.001047	0.00018
C1bU332	-0.002367	0.000368
C1bU122	0.000197	-0.000426
C1bU132	-0.000366	0.000093
C1bU232	-0.000461	0.000149
C1bU113	0.000802	-0.000087
C1bU223	-0.000558	0.000162
C1bU333	0.000917	-0.000662
C1bU123	0.000358	-0.000174
C1bU133	-0.000594	-0.001027
C1bU233	0.000403	-0.00041
C2bU111	0.000422	0.00057
C2bU221	0.000071	0.001293
C2bU331	0.001189	-0.000099
C2bU121	-0.00038	0.000929
C2bU131	0.000412	0.000471
C2bU231	-0.000525	0.000113
C2bU112	-0.000678	-0.000119
C2bU222	-0.001157	0.000089
C2bU332	-0.000358	0.00063
C2bU122	-0.000385	-0.000348
C2bU132	0.000559	-0.000339
C2bU232	-0.000893	0.000116
C2bU113	0.000599	-0.000363
C2bU223	0.000022	-0.000054
C2bU333	0.000724	-0.000681
C2bU123	0.000135	-0.000241
C2bU133	0.000312	0.000063
C2bU233	0.000102	-0.000812
C3bU111	0.001139	-0.000043
C3bU221	0.000266	0.001978
C3bU331	0.002177	0.001291
C3bU121	-0.000988	0.001076
C3bU131	0.001206	0.001194
C3bU231	-0.000378	-0.000407
C3bU112	0.000291	-0.000389
C3bU222	-0.00213	-0.000549
C3bU332	-0.000749	0.001262
C3bU122	-0.000375	-0.000728
C3bU132	0.000757	0.000194
C3bU232	-0.000777	-0.000371
C3bU113	0.001811	0.001294
C3bU223	0.000201	-0.000818
C3bU333	0.000524	-0.001374
C3bU123	0.000759	-0.000165
C3bU133	0.000541	0.000137
C3bU233	0.000426	-0.000913
C4bU111	0.001765	0.003991
C4bU221	0.000188	0.002461
C4bU331	0.001581	0.000427
C4bU121	-0.001725	0.001272
C4bU131	0.00121	0.002001
C4bU231	-0.000102	-0.000186
C4bU112	-0.001172	-0.000096
C4bU222	-0.001427	-0.001939
C4bU332	-0.000704	0.000769
C4bU122	-0.000275	-0.00108
C4bU132	0.000373	0.000834
C4bU232	-0.000924	-0.000005
C4bU113	0.001528	0.002377
C4bU223	0.000626	-0.000022
C4bU333	0.000741	-0.000254
C4bU123	0.000821	0.000762
C4bU133	0.000328	-0.000406
C4bU233	-0.000046	-0.000594
C5bU111	0.001574	0.004654
C5bU221	0.001471	0.002431
C5bU331	0.000136	0.00111
C5bU121	-0.001339	0.001921
C5bU131	0.001129	-0.001421
C5bU231	0.000009	-0.000859
C5bU112	-0.001467	-0.000192
C5bU222	-0.001028	-0.000712
C5bU332	-0.001593	-0.000201
C5bU122	-0.000927	-0.000533
C5bU132	0.001876	0.001151
C5bU232	-0.000524	0.000865
C5bU113	0.001039	0.002535
C5bU223	0.000481	0.000311
C5bU333	0.000788	0.000218
C5bU123	-0.000136	0.00049
C5bU133	-0.000182	-0.000156
C5bU233	0.000023	-0.000459
C6bU111	0.00133	0.00037
C6bU221	0.002176	0.001708
C6bU331	-0.000935	0.004495
C6bU121	-0.000522	0.000959
C6bU131	0.000146	-0.000931
C6bU231	-0.000738	-0.001577
C6bU112	0.000304	-0.000178
C6bU222	-0.001487	0.000559
C6bU332	-0.003851	-0.000513
C6bU122	-0.000312	0.000073
C6bU132	0.001273	0.000356
C6bU232	0.000316	0.000619
C6bU113	0.001219	0.002005
C6bU223	-0.000256	-0.00053
C6bU333	0.001237	-0.000866
C6bU123	0.000014	0.00009
C6bU133	-0.000304	-0.000796
C6bU233	0.000701	-0.000141
H1c3bU111	0.001084	-0.000128
H1c3bU221	0.006056	0.005869
H1c3bU331	0.003712	0.00515
H1c3bU121	-0.000738	0.001439
H1c3bU131	0.001667	0.001471
H1c3bU231	0.000183	-0.000792
H1c3bU112	0.000242	-0.000445
H1c3bU222	-0.004367	0.000347
H1c3bU332	-0.002216	0.002463
H1c3bU122	-0.000662	-0.000858
H1c3bU132	0.000802	0.000086
H1c3bU232	-0.000538	-0.001359
H1c3bU113	0.001915	0.001012
H1c3bU223	-0.00259	0.000571
H1c3bU333	-0.000361	-0.003357
H1c3bU123	0.000726	-0.000268
H1c3bU133	0.001047	0.000404
H1c3bU233	0.000913	-0.001108
H1c4bU111	0.001315	0.00907
H1c4bU221	0.003915	0.008174
H1c4bU331	0.00202	0.002047
H1c4bU121	-0.002422	0.001473
H1c4bU131	0.00116	0.004898
H1c4bU231	0.000627	0.000606
H1c4bU112	-0.003565	-0.000569
H1c4bU222	-0.002445	-0.003907
H1c4bU332	-0.001423	0.000883
H1c4bU122	0.000044	-0.001901
H1c4bU132	-0.001038	0.000886
H1c4bU232	-0.000986	-0.000668
H1c4bU113	0.001637	0.002146
H1c4bU223	-0.002712	-0.000001
H1c4bU333	0.000892	-0.000793
H1c4bU123	0.000801	0.001656
H1c4bU133	0.000821	-0.000909
H1c4bU233	-0.000549	-0.000495
H1c5bU111	0.000281	0.010576
H1c5bU221	0.005873	0.008771
H1c5bU331	-0.000386	0.002142
H1c5bU121	-0.001828	0.003431
H1c5bU131	0.002135	-0.003513
H1c5bU231	0.001151	-0.000507
H1c5bU112	-0.004204	-0.001406
H1c5bU222	-0.001908	-0.001317
H1c5bU332	-0.002125	-0.00089
H1c5bU122	-0.001848	-0.001189
H1c5bU132	0.002786	0.002324
H1c5bU232	-0.000602	0.001278
H1c5bU113	0.000955	0.002226
H1c5bU223	-0.00276	-0.000184
H1c5bU333	0.000768	0.000231
H1c5bU123	-0.001174	0.000228
H1c5bU133	-0.000712	0.000109
H1c5bU233	-0.0004	-0.000566
H1c6bU111	0.001389	0.000551
H1c6bU221	0.008353	0.006648
H1c6bU331	-0.002557	0.010552
H1c6bU121	-0.000026	0.001308
H1c6bU131	-0.000037	-0.00205
H1c6bU231	-0.000279	-0.002654
H1c6bU112	0.000265	-0.000109
H1c6bU222	-0.003618	0.00132
H1c6bU332	-0.007524	-0.001625
H1c6bU122	-0.000583	0.000387
H1c6bU132	0.001665	0.000449
H1c6bU232	0.001529	0.000624
H1c6bU113	0.000938	0.002169
H1c6bU223	-0.00371	-0.00093
H1c6bU333	0.002029	-0.002517
H1c6bU123	-0.000496	-0.000004
H1c6bU133	-0.000414	-0.001098
H1c6bU233	0.001229	0.000552

On the Puzzling Case of Sodium Saccharinate 1.875-Hydrate: Structure Description in (3+1)-Dimensional Superspace

Rekis, Toms; Schoeneleber, Andreas; van Smaalen, Sander

Acta Crystallographica Section B 76 18-27 (2020)

https://doi.org/10.1107/S2052520619014938

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