B-IncStrDB

C₆H₄S₂AsCl: description and interpretation of an incommensurately modulated molecular crystal structure

Authors:

Bakus II, Ronald C.; Atwood, David A.; Parkin, Sean; Brock, Carolyn P.; Petricek, Vaclav

Journal:

Acta Crystallographica, Section B 69 496-508 (2013)

DOI:

https://doi.org/10.1107/S205251921301782X

B-IncStrDB ID: 8082ERT5uS Entry date: 2013-09-20 Last revision: 2021-12-12

ApproxI

Chemical data

Full Name: 2-chloro-benzo-1,3,2-dithiarsole [ Help ]

Formula moiety: C6 H4 As Cl S2 [ Help ]

Structural Formula Sum: C6 H4 As Cl S2 [ Help ]

Formula weight: 250.58 Da [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

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

Space group nb.: 2 [ Help ]

Space group name (Hall): -P 1 [ Help ]

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

Operation code	Operation in algebraic form
1	x, y, z
2	-x, -y, -z

a: 12.3533(2) Å [ Help ]

b: 22.3789(3) Å [ Help ]

c: 26.6255(5) Å [ Help ]

α: 76.7415(7) ° [ Help ]

β: 80.0542(8) ° [ Help ]

γ: 76.8076(7) ° [ Help ]

Volume: 6918.9(2) Å³ [ Help ]

Z: 34 [ Help ]

Cell measurement temperature: 90(2) K [ Help ]

Cell determination reflection Nb.: 25156 [ Help ]

θ(min) for cell determination: 1.00 ° [ Help ]

θ(max) for cell determination: 25.35 ° [ Help ]

μ: 4.931 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Minimum transmission factor: 0.47 [ Help ]

Maximum transmission factor: 0.64 [ Help ]

Absorption correction remarks: Scalepack (Otwinowski & Minor, 2006) [ Help ]

Refinement details

Total nb. of reflections: 24396 [ Help ]

Nb. of observed reflections: 8774 [ Help ]

Intense reflections threshold: >2sigma(I) [ Help ]

Refinement remarks: Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. [ Help ]

Refinement based on: Fsqd [ Help ]

Matrix type used for the least-squares: full [ Help ]

Weighting scheme: calc [ Help ]

Weighting scheme remarks: calc w=1/[σ²(Fo²)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3 [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Extinction method: none [ Help ]

Nb. of reflections: 24396 [ Help ]

Nb. of parameters: 859 [ Help ]

Number of restraints: 3978 [ Help ]

R(all): 0.1476 [ Help ]

R(obs): 0.0415 [ Help ]

wR(all): 0.1070 [ Help ]

wR(obs): 0.0803 [ Help ]

S(all): 1.062 [ Help ]

Restrained S(all): 1.018 [ Help ]

Δ/σ(max): 0.002 [ Help ]

Δ/σ(mean): 0.000 [ Help ]

Δρ(max): 1.740 e_Å^-3 [ Help ]

Δρ(min): -1.572 e_Å^-3 [ Help ]

Δρ(rms): 0.127 e_Å^-3 [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	x	y	z	Uiso/equiv	ADP type	Occupancy	Symmetry multiplicity	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	ADPs constraints or restraints	Disordered cluster	Disordered group
As1A	As	0.12044(16)	-0.07430(8)	-0.02640(6)	0.0181(4)	Uani	1	1	d	D	U	?	?
Cl1A	Cl	0.1360(4)	0.02877(16)	-0.04024(14)	0.0249(10)	Uani	1	1	d	D	U	?	?
S1A	S	0.2957(3)	-0.11772(15)	-0.04967(11)	0.01859(12)	Uani	1	1	d	D	U	?	?
S2A	S	0.1379(3)	-0.10220(14)	0.05749(11)	0.01728(12)	Uani	1	1	d	D	U	?	?
C1A	C	0.3550(6)	-0.1262(5)	0.0081(3)	0.0138(4)	Uani	1	1	d	D	U	?	?
C2A	C	0.4709(6)	-0.1397(4)	0.0074(3)	0.0192(4)	Uani	1	1	d	D	U	?	?
H2A	H	0.5185	-0.1412	-0.0246	0.023	Uiso	1	1	calc	R	?	?	?
C3A	C	0.5169(7)	-0.1509(4)	0.0534(3)	0.0211(5)	Uani	1	1	d	D	U	?	?
H3A	H	0.5960	-0.1606	0.0530	0.025	Uiso	1	1	calc	R	?	?	?
C4A	C	0.4477(7)	-0.1479(4)	0.0998(3)	0.0214(5)	Uani	1	1	d	D	U	?	?
H4A	H	0.4795	-0.1563	0.1314	0.026	Uiso	1	1	calc	R	?	?	?
C5A	C	0.3336(7)	-0.1330(4)	0.1007(3)	0.0177(4)	Uani	1	1	d	D	U	?	?
H5A	H	0.2870	-0.1293	0.1326	0.021	Uiso	1	1	calc	R	?	?	?
C6A	C	0.2852(5)	-0.1233(4)	0.0553(3)	0.0145(4)	Uani	1	1	d	D	U	?	?
As1B	As	0.15585(16)	0.09109(8)	0.06683(6)	0.0272(4)	Uani	1	1	d	D	U	?	?
Cl1B	Cl	0.1969(4)	0.18573(16)	0.02494(13)	0.0301(10)	Uani	1	1	d	D	U	?	?
S1B	S	0.3142(2)	0.02879(11)	0.04549(9)	0.0298(2)	Uani	1	1	d	D	U	?	?
S2B	S	0.1967(2)	0.08889(11)	0.14527(9)	0.0237(2)	Uani	1	1	d	D	U	?	?
C1B	C	0.3907(6)	0.0263(4)	0.0958(3)	0.0195(6)	Uani	1	1	d	D	U	?	?
C2B	C	0.5044(6)	-0.0024(4)	0.0921(3)	0.0267(8)	Uani	1	1	d	D	U	?	?
H2B	H	0.5399	-0.0191	0.0623	0.032	Uiso	1	1	calc	R	?	?	?
C3B	C	0.5639(7)	-0.0060(5)	0.1323(3)	0.0255(7)	Uani	1	1	d	D	U	?	?
H3B	H	0.6410	-0.0254	0.1302	0.031	Uiso	1	1	calc	R	?	?	?
C4B	C	0.5125(7)	0.0183(4)	0.1754(3)	0.0224(7)	Uani	1	1	d	D	U	?	?
H4B	H	0.5541	0.0140	0.2034	0.027	Uiso	1	1	calc	R	?	?	?
C5B	C	0.4019(6)	0.0488(3)	0.1789(3)	0.0208(7)	Uani	1	1	d	D	U	?	?
H5B	H	0.3682	0.0672	0.2080	0.025	Uiso	1	1	calc	R	?	?	?
C6B	C	0.3407(5)	0.0520(4)	0.1388(3)	0.0188(6)	Uani	1	1	d	D	U	?	?
As1C	As	-0.06833(15)	0.26074(7)	0.07793(5)	0.0182(4)	Uani	1	1	d	D	U	?	?
Cl1C	Cl	-0.0844(4)	0.16289(17)	0.12342(14)	0.0280(10)	Uani	1	1	d	D	U	?	?
S1C	S	-0.2463(3)	0.30906(14)	0.08797(10)	0.0298(2)	Uani	1	1	d	D	U	?	?
S2C	S	-0.0748(3)	0.25116(15)	-0.00211(10)	0.0237(2)	Uani	1	1	d	D	U	?	?
C1C	C	-0.2940(6)	0.2972(5)	0.0327(3)	0.0195(6)	Uani	1	1	d	D	U	?	?
C2C	C	-0.4081(7)	0.3120(5)	0.0275(3)	0.0267(8)	Uani	1	1	d	D	U	?	?
H2C	H	-0.4608	0.3259	0.0549	0.032	Uiso	1	1	calc	R	?	?	?
C3C	C	-0.4456(8)	0.3067(5)	-0.0169(3)	0.0255(7)	Uani	1	1	d	D	U	?	?
H3C	H	-0.5235	0.3179	-0.0199	0.031	Uiso	1	1	calc	R	?	?	?
C4C	C	-0.3711(8)	0.2853(5)	-0.0571(3)	0.0224(7)	Uani	1	1	d	D	U	?	?
H4C	H	-0.3969	0.2824	-0.0880	0.027	Uiso	1	1	calc	R	?	?	?
C5C	C	-0.2583(7)	0.2681(5)	-0.0514(3)	0.0208(7)	Uani	1	1	d	D	U	?	?
H5C	H	-0.2063	0.2524	-0.0783	0.025	Uiso	1	1	calc	R	?	?	?
C6C	C	-0.2198(6)	0.2734(5)	-0.0068(3)	0.0188(6)	Uani	1	1	d	D	U	?	?
As1D	As	0.22606(15)	0.26619(7)	0.11763(6)	0.0255(4)	Uani	1	1	d	D	U	?	?
Cl1D	Cl	0.2592(4)	0.35056(17)	0.05423(12)	0.0265(10)	Uani	1	1	d	D	U	?	?
S1D	S	0.3920(2)	0.20400(11)	0.11320(8)	0.02180(17)	Uani	1	1	d	D	U	?	?
S2D	S	0.2526(3)	0.29725(13)	0.18748(9)	0.01949(15)	Uani	1	1	d	D	U	?	?
C1D	C	0.4538(6)	0.2219(4)	0.1608(3)	0.0170(5)	Uani	1	1	d	D	U	?	?
C2D	C	0.5669(6)	0.1961(4)	0.1658(3)	0.0233(6)	Uani	1	1	d	D	U	?	?
H2D	H	0.6100	0.1706	0.1426	0.028	Uiso	1	1	calc	R	?	?	?
C3D	C	0.6152(8)	0.2079(4)	0.2042(3)	0.0248(6)	Uani	1	1	d	D	U	?	?
H3D	H	0.6924	0.1913	0.2070	0.030	Uiso	1	1	calc	R	?	?	?
C4D	C	0.5519(8)	0.2440(5)	0.2392(4)	0.0236(6)	Uani	1	1	d	D	U	?	?
H4D	H	0.5850	0.2501	0.2668	0.028	Uiso	1	1	calc	R	?	?	?
C5D	C	0.4419(7)	0.2708(5)	0.2340(4)	0.0213(6)	Uani	1	1	d	D	U	?	?
H5D	H	0.3994	0.2958	0.2578	0.026	Uiso	1	1	calc	R	?	?	?
C6D	C	0.3926(6)	0.2614(4)	0.1942(3)	0.0155(5)	Uani	1	1	d	D	U	?	?
As1E	As	0.02775(15)	0.44241(7)	0.09907(5)	0.0144(4)	Uani	1	1	d	D	U	?	?
Cl1E	Cl	-0.0206(4)	0.36046(16)	0.16149(12)	0.0229(9)	Uani	1	1	d	D	U	?	?
S1E	S	-0.1242(3)	0.51564(15)	0.10903(12)	0.02180(17)	Uani	1	1	d	D	U	?	?
S2E	S	-0.0231(3)	0.42084(14)	0.03040(10)	0.01949(15)	Uani	1	1	d	D	U	?	?
C1E	C	-0.2064(6)	0.5037(5)	0.0664(3)	0.0170(5)	Uani	1	1	d	D	U	?	?
C2E	C	-0.3165(7)	0.5375(5)	0.0660(4)	0.0233(6)	Uani	1	1	d	D	U	?	?
H2E	H	-0.3462	0.5648	0.0898	0.028	Uiso	1	1	calc	R	?	?	?
C3E	C	-0.3820(8)	0.5315(5)	0.0314(4)	0.0248(6)	Uani	1	1	d	D	U	?	?
H3E	H	-0.4564	0.5549	0.0309	0.030	Uiso	1	1	calc	R	?	?	?
C4E	C	-0.3398(8)	0.4915(4)	-0.0025(4)	0.0236(6)	Uani	1	1	d	D	U	?	?
H4E	H	-0.3855	0.4875	-0.0263	0.028	Uiso	1	1	calc	R	?	?	?
C5E	C	-0.2316(7)	0.4571(4)	-0.0024(3)	0.0213(6)	Uani	1	1	d	D	U	?	?
H5E	H	-0.2034	0.4294	-0.0260	0.026	Uiso	1	1	calc	R	?	?	?
C6E	C	-0.1637(6)	0.4628(4)	0.0324(3)	0.0155(5)	Uani	1	1	d	D	U	?	?
As1F	As	0.30469(15)	0.45688(7)	0.14596(6)	0.0156(4)	Uani	1	1	d	D	U	?	?
Cl1F	Cl	0.3101(4)	0.56129(15)	0.12220(13)	0.0166(9)	Uani	1	1	d	D	U	?	?
S1F	S	0.4851(3)	0.41691(15)	0.12875(10)	0.01859(12)	Uani	1	1	d	D	U	?	?
S2F	S	0.3128(3)	0.44239(14)	0.23056(11)	0.01728(12)	Uani	1	1	d	D	U	?	?
C1F	C	0.5336(6)	0.4137(5)	0.1880(3)	0.0138(4)	Uani	1	1	d	D	U	?	?
C2F	C	0.6484(7)	0.4014(5)	0.1911(3)	0.0192(4)	Uani	1	1	d	D	U	?	?
H2F	H	0.7001	0.3979	0.1606	0.023	Uiso	1	1	calc	R	?	?	?
C3F	C	0.6879(8)	0.3945(5)	0.2377(3)	0.0211(5)	Uani	1	1	d	D	U	?	?
H3F	H	0.7663	0.3846	0.2396	0.025	Uiso	1	1	calc	R	?	?	?
C4F	C	0.6126(7)	0.4020(5)	0.2821(3)	0.0214(5)	Uani	1	1	d	D	U	?	?
H4F	H	0.6401	0.3969	0.3143	0.026	Uiso	1	1	calc	R	?	?	?
C5F	C	0.4994(7)	0.4165(5)	0.2802(3)	0.0177(4)	Uani	1	1	d	D	U	?	?
H5F	H	0.4487	0.4222	0.3106	0.021	Uiso	1	1	calc	R	?	?	?
C6F	C	0.4592(5)	0.4228(5)	0.2330(3)	0.0145(4)	Uani	1	1	d	D	U	?	?
As1G	As	0.06415(15)	0.60633(7)	0.19386(6)	0.0146(4)	Uani	1	1	d	D	U	?	?
Cl1G	Cl	0.0393(4)	0.50447(15)	0.20547(13)	0.0181(10)	Uani	1	1	d	D	U	?	?
S1G	S	-0.1050(3)	0.65364(15)	0.22184(11)	0.01859(12)	Uani	1	1	d	D	U	?	?
S2G	S	0.0379(3)	0.63851(16)	0.11122(11)	0.01728(12)	Uani	1	1	d	D	U	?	?
C1G	C	-0.1720(6)	0.6681(5)	0.1658(3)	0.0138(4)	Uani	1	1	d	D	U	?	?
C2G	C	-0.2886(6)	0.6865(5)	0.1700(3)	0.0192(4)	Uani	1	1	d	D	U	?	?
H2G	H	-0.3311	0.6888	0.2031	0.023	Uiso	1	1	calc	R	?	?	?
C3G	C	-0.3417(8)	0.7014(5)	0.1261(3)	0.0211(5)	Uani	1	1	d	D	U	?	?
H3G	H	-0.4209	0.7144	0.1287	0.025	Uiso	1	1	calc	R	?	?	?
C4G	C	-0.2784(8)	0.6971(5)	0.0780(3)	0.0214(5)	Uani	1	1	d	D	U	?	?
H4G	H	-0.3150	0.7081	0.0476	0.026	Uiso	1	1	calc	R	?	?	?
C5G	C	-0.1636(7)	0.6771(5)	0.0737(3)	0.0177(4)	Uani	1	1	d	D	U	?	?
H5G	H	-0.1221	0.6724	0.0408	0.021	Uiso	1	1	calc	R	?	?	?
C6G	C	-0.1087(6)	0.6639(5)	0.1176(3)	0.0145(4)	Uani	1	1	d	D	U	?	?
As1H	As	0.34544(15)	0.62622(7)	0.22276(5)	0.0163(4)	Uani	1	1	d	D	U	?	?
Cl1H	Cl	0.3720(4)	0.72783(15)	0.20682(13)	0.0180(9)	Uani	1	1	d	D	U	?	?
S1H	S	0.5134(3)	0.57701(13)	0.19453(10)	0.01859(12)	Uani	1	1	d	D	U	?	?
S2H	S	0.3752(3)	0.59615(14)	0.30409(10)	0.01728(12)	Uani	1	1	d	D	U	?	?
C1H	C	0.5824(6)	0.5636(5)	0.2497(2)	0.0138(4)	Uani	1	1	d	D	U	?	?
C2H	C	0.6986(6)	0.5424(5)	0.2461(3)	0.0192(4)	Uani	1	1	d	D	U	?	?
H2H	H	0.7405	0.5378	0.2133	0.023	Uiso	1	1	calc	R	?	?	?
C3H	C	0.7526(8)	0.5282(5)	0.2895(3)	0.0211(5)	Uani	1	1	d	D	U	?	?
H3H	H	0.8314	0.5131	0.2869	0.025	Uiso	1	1	calc	R	?	?	?
C4H	C	0.6921(8)	0.5358(5)	0.3372(3)	0.0214(5)	Uani	1	1	d	D	U	?	?
H4H	H	0.7296	0.5269	0.3672	0.026	Uiso	1	1	calc	R	?	?	?
C5H	C	0.5772(7)	0.5565(5)	0.3415(3)	0.0177(4)	Uani	1	1	d	D	U	?	?
H5H	H	0.5359	0.5608	0.3744	0.021	Uiso	1	1	calc	R	?	?	?
C6H	C	0.5218(5)	0.5709(5)	0.2977(3)	0.0145(4)	Uani	1	1	d	D	U	?	?
As1I	As	0.10658(15)	0.78063(8)	0.26323(6)	0.0169(4)	Uani	1	1	d	D	U	?	?
Cl1I	Cl	0.1002(4)	0.67640(15)	0.29218(13)	0.0196(9)	Uani	1	1	d	D	U	?	?
S1I	S	-0.0732(3)	0.82251(14)	0.27773(10)	0.01859(12)	Uani	1	1	d	D	U	?	?
S2I	S	0.0997(3)	0.78897(15)	0.17882(11)	0.01728(12)	Uani	1	1	d	D	U	?	?
C1I	C	-0.1218(6)	0.8207(5)	0.2198(3)	0.0138(4)	Uani	1	1	d	D	U	?	?
C2I	C	-0.2366(7)	0.8343(6)	0.2169(3)	0.0192(4)	Uani	1	1	d	D	U	?	?
H2I	H	-0.2884	0.8413	0.2468	0.023	Uiso	1	1	calc	R	?	?	?
C3I	C	-0.2740(8)	0.8375(6)	0.1709(3)	0.0211(5)	Uani	1	1	d	D	U	?	?
H3I	H	-0.3523	0.8465	0.1690	0.025	Uiso	1	1	calc	R	?	?	?
C4I	C	-0.1993(7)	0.8277(5)	0.1267(3)	0.0214(5)	Uani	1	1	d	D	U	?	?
H4I	H	-0.2268	0.8318	0.0946	0.026	Uiso	1	1	calc	R	?	?	?
C5I	C	-0.0856(7)	0.8122(5)	0.1293(3)	0.0177(4)	Uani	1	1	d	D	U	?	?
H5I	H	-0.0346	0.8042	0.0994	0.021	Uiso	1	1	calc	R	?	?	?
C6I	C	-0.0459(6)	0.8084(5)	0.1761(3)	0.0145(4)	Uani	1	1	d	D	U	?	?
As1J	As	0.38660(15)	-0.20640(7)	0.30962(5)	0.0162(4)	Uani	1	1	d	D	U	?	?
Cl1J	Cl	0.4337(4)	-0.12745(16)	0.24435(12)	0.0239(9)	Uani	1	1	d	D	U	?	?
S1J	S	0.5394(3)	-0.27949(15)	0.30325(12)	0.02180(17)	Uani	1	1	d	D	U	?	?
S2J	S	0.4339(3)	-0.17916(14)	0.37705(9)	0.01949(15)	Uani	1	1	d	D	U	?	?
C1J	C	0.6196(6)	-0.2647(4)	0.3458(3)	0.0170(5)	Uani	1	1	d	D	U	?	?
C2J	C	0.7283(7)	-0.2978(5)	0.3482(4)	0.0233(6)	Uani	1	1	d	D	U	?	?
H2J	H	0.7589	-0.3272	0.3263	0.028	Uiso	1	1	calc	R	?	?	?
C3J	C	0.7924(8)	-0.2884(4)	0.3818(4)	0.0248(6)	Uani	1	1	d	D	U	?	?
H3J	H	0.8675	-0.3108	0.3826	0.030	Uiso	1	1	calc	R	?	?	?
C4J	C	0.7485(7)	-0.2464(4)	0.4147(4)	0.0236(6)	Uani	1	1	d	D	U	?	?
H4J	H	0.7923	-0.2413	0.4389	0.028	Uiso	1	1	calc	R	?	?	?
C5J	C	0.6405(7)	-0.2119(4)	0.4121(3)	0.0213(6)	Uani	1	1	d	D	U	?	?
H5J	H	0.6113	-0.1818	0.4336	0.026	Uiso	1	1	calc	R	?	?	?
C6J	C	0.5739(6)	-0.2211(4)	0.3780(3)	0.0155(5)	Uani	1	1	d	D	U	?	?
As1K	As	0.19593(15)	-0.03025(7)	0.28511(5)	0.0206(4)	Uani	1	1	d	D	U	?	?
Cl1K	Cl	0.1541(4)	-0.10972(17)	0.35144(12)	0.0265(10)	Uani	1	1	d	D	U	?	?
S1K	S	0.0414(3)	0.04071(13)	0.28696(10)	0.02180(17)	Uani	1	1	d	D	U	?	?
S2K	S	0.1578(3)	-0.06264(14)	0.21800(9)	0.01949(15)	Uani	1	1	d	D	U	?	?
C1K	C	-0.0350(6)	0.0206(4)	0.2451(3)	0.0170(5)	Uani	1	1	d	D	U	?	?
C2K	C	-0.1446(6)	0.0521(4)	0.2406(3)	0.0233(6)	Uani	1	1	d	D	U	?	?
H2K	H	-0.1797	0.0814	0.2621	0.028	Uiso	1	1	calc	R	?	?	?
C3K	C	-0.2025(8)	0.0411(4)	0.2050(3)	0.0248(6)	Uani	1	1	d	D	U	?	?
H3K	H	-0.2772	0.0630	0.2016	0.030	Uiso	1	1	calc	R	?	?	?
C4K	C	-0.1510(7)	-0.0022(5)	0.1739(4)	0.0236(6)	Uani	1	1	d	D	U	?	?
H4K	H	-0.1915	-0.0107	0.1500	0.028	Uiso	1	1	calc	R	?	?	?
C5K	C	-0.0411(7)	-0.0331(5)	0.1776(4)	0.0213(6)	Uani	1	1	d	D	U	?	?
H5K	H	-0.0062	-0.0614	0.1552	0.026	Uiso	1	1	calc	R	?	?	?
C6K	C	0.0187(6)	-0.0231(4)	0.2134(3)	0.0155(5)	Uani	1	1	d	D	U	?	?
As1L	As	0.48160(15)	-0.02051(7)	0.32854(5)	0.0172(4)	Uani	1	1	d	D	U	?	?
Cl1L	Cl	0.4912(4)	0.08174(16)	0.29245(14)	0.0252(10)	Uani	1	1	d	D	U	?	?
S1L	S	0.6604(3)	-0.06549(15)	0.31631(11)	0.0298(2)	Uani	1	1	d	D	U	?	?
S2L	S	0.4876(3)	-0.02071(16)	0.41164(11)	0.0237(2)	Uani	1	1	d	D	U	?	?
C1L	C	0.7085(6)	-0.0575(5)	0.3727(3)	0.0195(6)	Uani	1	1	d	D	U	?	?
C2L	C	0.8226(7)	-0.0732(6)	0.3766(3)	0.0267(8)	Uani	1	1	d	D	U	?	?
H2L	H	0.8740	-0.0853	0.3481	0.032	Uiso	1	1	calc	R	?	?	?
C3L	C	0.8614(8)	-0.0713(6)	0.4211(3)	0.0255(7)	Uani	1	1	d	D	U	?	?
H3L	H	0.9398	-0.0805	0.4229	0.031	Uiso	1	1	calc	R	?	?	?
C4L	C	0.7865(8)	-0.0557(5)	0.4639(3)	0.0224(7)	Uani	1	1	d	D	U	?	?
H4L	H	0.8136	-0.0550	0.4950	0.027	Uiso	1	1	calc	R	?	?	?
C5L	C	0.6723(7)	-0.0415(5)	0.4609(3)	0.0208(7)	Uani	1	1	d	D	U	?	?
H5L	H	0.6209	-0.0316	0.4902	0.025	Uiso	1	1	calc	R	?	?	?
C6L	C	0.6331(6)	-0.0415(5)	0.4151(3)	0.0188(6)	Uani	1	1	d	D	U	?	?
As1M	As	0.24744(16)	0.14149(8)	0.35676(6)	0.0257(4)	Uani	1	1	d	D	U	?	?
Cl1M	Cl	0.2145(4)	0.04153(15)	0.38307(13)	0.0196(9)	Uani	1	1	d	D	U	?	?
S1M	S	0.0816(2)	0.19533(12)	0.38431(10)	0.0298(2)	Uani	1	1	d	D	U	?	?
S2M	S	0.2140(2)	0.16234(12)	0.27644(9)	0.0237(2)	Uani	1	1	d	D	U	?	?
C1M	C	0.0101(6)	0.2059(4)	0.3300(2)	0.0195(6)	Uani	1	1	d	D	U	?	?
C2M	C	-0.1060(6)	0.2286(5)	0.3352(3)	0.0267(8)	Uani	1	1	d	D	U	?	?
H2M	H	-0.1453	0.2360	0.3679	0.032	Uiso	1	1	calc	R	?	?	?
C3M	C	-0.1623(7)	0.2400(5)	0.2930(3)	0.0255(7)	Uani	1	1	d	D	U	?	?
H3M	H	-0.2411	0.2549	0.2963	0.031	Uiso	1	1	calc	R	?	?	?
C4M	C	-0.1044(7)	0.2299(5)	0.2457(3)	0.0224(7)	Uani	1	1	d	D	U	?	?
H4M	H	-0.1433	0.2400	0.2161	0.027	Uiso	1	1	calc	R	?	?	?
C5M	C	0.0093(7)	0.2053(4)	0.2405(3)	0.0208(7)	Uani	1	1	d	D	U	?	?
H5M	H	0.0473	0.1967	0.2080	0.025	Uiso	1	1	calc	R	?	?	?
C6M	C	0.0679(5)	0.1931(5)	0.2832(3)	0.0188(6)	Uani	1	1	d	D	U	?	?
As1N	As	0.52688(16)	0.16012(8)	0.39010(6)	0.0170(4)	Uani	1	1	d	D	U	?	?
Cl1N	Cl	0.5473(4)	0.26210(15)	0.37908(13)	0.0198(10)	Uani	1	1	d	D	U	?	?
S1N	S	0.6980(3)	0.11469(15)	0.36380(12)	0.01859(12)	Uani	1	1	d	D	U	?	?
S2N	S	0.5505(3)	0.12801(16)	0.47312(11)	0.01728(12)	Uani	1	1	d	D	U	?	?
C1N	C	0.7630(6)	0.1034(5)	0.4201(3)	0.0138(4)	Uani	1	1	d	D	U	?	?
C2N	C	0.8788(6)	0.0859(4)	0.4178(3)	0.0192(4)	Uani	1	1	d	D	U	?	?
H2N	H	0.9238	0.0832	0.3853	0.023	Uiso	1	1	calc	R	?	?	?
C3N	C	0.9282(7)	0.0724(4)	0.4626(3)	0.0211(5)	Uani	1	1	d	D	U	?	?
H3N	H	1.0075	0.0605	0.4609	0.025	Uiso	1	1	calc	R	?	?	?
C4N	C	0.8635(7)	0.0761(4)	0.5103(3)	0.0214(5)	Uani	1	1	d	D	U	?	?
H4N	H	0.8984	0.0667	0.5411	0.026	Uiso	1	1	calc	R	?	?	?
C5N	C	0.7485(7)	0.0935(5)	0.5130(3)	0.0177(4)	Uani	1	1	d	D	U	?	?
H5N	H	0.7041	0.0959	0.5456	0.021	Uiso	1	1	calc	R	?	?	?
C6N	C	0.6972(5)	0.1075(5)	0.4680(3)	0.0145(4)	Uani	1	1	d	D	U	?	?
As1O	As	0.28603(16)	0.30870(8)	0.44169(6)	0.0168(4)	Uani	1	1	d	D	U	?	?
Cl1O	Cl	0.2780(4)	0.20458(16)	0.46041(14)	0.0237(10)	Uani	1	1	d	D	U	?	?
S1O	S	0.1068(3)	0.34932(15)	0.46158(11)	0.01859(12)	Uani	1	1	d	D	U	?	?
S2O	S	0.2743(3)	0.33009(13)	0.35737(11)	0.01728(12)	Uani	1	1	d	D	U	?	?
C1O	C	0.0541(6)	0.3546(5)	0.4027(3)	0.0138(4)	Uani	1	1	d	D	U	?	?
C2O	C	-0.0611(6)	0.3673(5)	0.4009(3)	0.0192(4)	Uani	1	1	d	D	U	?	?
H2O	H	-0.1120	0.3694	0.4319	0.023	Uiso	1	1	calc	R	?	?	?
C3O	C	-0.1011(7)	0.3767(5)	0.3534(3)	0.0211(5)	Uani	1	1	d	D	U	?	?
H3O	H	-0.1796	0.3871	0.3518	0.025	Uiso	1	1	calc	R	?	?	?
C4O	C	-0.0281(7)	0.3711(4)	0.3083(3)	0.0214(5)	Uani	1	1	d	D	U	?	?
H4O	H	-0.0567	0.3767	0.2763	0.026	Uiso	1	1	calc	R	?	?	?
C5O	C	0.0860(7)	0.3575(4)	0.3097(3)	0.0177(4)	Uani	1	1	d	D	U	?	?
H5O	H	0.1363	0.3546	0.2786	0.021	Uiso	1	1	calc	R	?	?	?
C6O	C	0.1269(5)	0.3479(4)	0.3569(3)	0.0145(4)	Uani	1	1	d	D	U	?	?
As1P	As	0.56272(15)	0.32373(7)	0.48669(6)	0.0171(4)	Uani	1	1	d	D	U	?	?
Cl1P	Cl	0.6091(4)	0.41066(16)	0.43140(12)	0.0299(10)	Uani	1	1	d	D	U	?	?
S1P	S	0.7137(3)	0.25233(12)	0.47392(10)	0.02180(17)	Uani	1	1	d	D	U	?	?
S2P	S	0.6100(3)	0.33733(13)	0.55959(10)	0.01949(15)	Uani	1	1	d	D	U	?	?
C1P	C	0.7954(6)	0.2604(4)	0.5188(3)	0.0170(5)	Uani	1	1	d	D	U	?	?
C2P	C	0.9066(6)	0.2275(5)	0.5170(3)	0.0233(6)	Uani	1	1	d	D	U	?	?
H2P	H	0.9381	0.2037	0.4908	0.028	Uiso	1	1	calc	R	?	?	?
C3P	C	0.9696(8)	0.2303(5)	0.5543(3)	0.0248(6)	Uani	1	1	d	D	U	?	?
H3P	H	1.0449	0.2078	0.5539	0.030	Uiso	1	1	calc	R	?	?	?
C4P	C	0.9252(7)	0.2650(4)	0.5918(3)	0.0236(6)	Uani	1	1	d	D	U	?	?
H4P	H	0.9701	0.2658	0.6171	0.028	Uiso	1	1	calc	R	?	?	?
C5P	C	0.8158(7)	0.2992(4)	0.5937(3)	0.0213(6)	Uani	1	1	d	D	U	?	?
H5P	H	0.7865	0.3245	0.6189	0.026	Uiso	1	1	calc	R	?	?	?
C6P	C	0.7508(6)	0.2949(4)	0.5573(3)	0.0155(5)	Uani	1	1	d	D	U	?	?
As1Q	As	0.35065(15)	0.49843(7)	0.48112(6)	0.0245(4)	Uani	1	1	d	D	U	?	?
Cl1Q	Cl	0.3265(4)	0.40710(17)	0.53698(13)	0.0284(11)	Uani	1	1	d	D	U	?	?
S1Q	S	0.1751(2)	0.55200(13)	0.48894(10)	0.0298(2)	Uani	1	1	d	D	U	?	?
S2Q	S	0.3381(3)	0.47622(13)	0.40648(10)	0.0237(2)	Uani	1	1	d	D	U	?	?
C1Q	C	0.1243(6)	0.5350(4)	0.4368(3)	0.0195(6)	Uani	1	1	d	D	U	?	?
C2Q	C	0.0105(7)	0.5571(4)	0.4309(3)	0.0267(8)	Uani	1	1	d	D	U	?	?
H2Q	H	-0.0384	0.5779	0.4559	0.032	Uiso	1	1	calc	R	?	?	?
C3Q	C	-0.0301(8)	0.5483(5)	0.3884(3)	0.0255(7)	Uani	1	1	d	D	U	?	?
H3Q	H	-0.1069	0.5639	0.3842	0.031	Uiso	1	1	calc	R	?	?	?
C4Q	C	0.0396(8)	0.5171(5)	0.3518(4)	0.0224(7)	Uani	1	1	d	D	U	?	?
H4Q	H	0.0106	0.5107	0.3231	0.027	Uiso	1	1	calc	R	?	?	?
C5Q	C	0.1513(7)	0.4956(5)	0.3576(3)	0.0208(7)	Uani	1	1	d	D	U	?	?
H5Q	H	0.1993	0.4739	0.3327	0.025	Uiso	1	1	calc	R	?	?	?
C6Q	C	0.1946(6)	0.5051(5)	0.3992(3)	0.0188(6)	Uani	1	1	d	D	U	?	?

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

Atom site label	U11	U22	U33	U23	U13	U12
As1A	0.0166(10)	0.0182(9)	0.0218(8)	-0.0053(7)	-0.0083(7)	-0.0022(8)
Cl1A	0.021(3)	0.0201(17)	0.0314(18)	-0.0043(14)	-0.0025(17)	-0.0019(17)
S1A	0.0192(3)	0.0209(3)	0.0155(3)	-0.0069(2)	-0.0014(2)	-0.0008(2)
S2A	0.0139(3)	0.0207(3)	0.0162(3)	-0.0039(2)	-0.0005(2)	-0.0023(2)
C1A	0.0170(8)	0.0081(10)	0.0156(9)	-0.0013(8)	-0.0020(7)	-0.0019(8)
C2A	0.0162(9)	0.0183(12)	0.0215(10)	-0.0042(9)	0.0026(8)	-0.0036(9)
C3A	0.0124(10)	0.0215(13)	0.0284(11)	-0.0020(10)	-0.0034(7)	-0.0036(10)
C4A	0.0216(10)	0.0218(13)	0.0211(10)	0.0004(10)	-0.0092(8)	-0.0048(10)
C5A	0.0189(9)	0.0177(12)	0.0160(9)	-0.0021(9)	-0.0011(8)	-0.0046(9)
C6A	0.0143(9)	0.0114(11)	0.0180(9)	-0.0031(8)	-0.0024(7)	-0.0029(8)
As1B	0.0186(10)	0.0195(9)	0.0471(8)	-0.0102(6)	-0.0122(7)	-0.0016(7)
Cl1B	0.027(2)	0.0308(17)	0.0234(16)	0.0080(13)	-0.0048(15)	0.0012(16)
S1B	0.0237(5)	0.0299(5)	0.0417(6)	-0.0237(5)	-0.0109(4)	0.0043(4)
S2B	0.0151(4)	0.0319(5)	0.0177(4)	0.0043(3)	-0.0015(3)	-0.0011(4)
C1B	0.0192(11)	0.0121(14)	0.0299(15)	-0.0079(13)	-0.0058(11)	-0.0026(11)
C2B	0.0190(13)	0.0247(18)	0.0409(19)	-0.0197(16)	-0.0039(13)	0.0000(13)
C3B	0.0157(14)	0.0212(16)	0.0417(19)	-0.0088(14)	-0.0074(11)	-0.0023(13)
C4B	0.0236(14)	0.0189(17)	0.0255(15)	0.0002(12)	-0.0080(12)	-0.0070(13)
C5B	0.0234(13)	0.0161(18)	0.0185(13)	0.0046(12)	-0.0021(11)	-0.0035(13)
C6B	0.0158(12)	0.0172(15)	0.0201(13)	0.0037(11)	-0.0017(9)	-0.0046(11)
As1C	0.0186(9)	0.0168(8)	0.0210(7)	-0.0066(5)	-0.0057(6)	-0.0021(7)
Cl1C	0.030(3)	0.0302(18)	0.0207(16)	0.0050(13)	-0.0070(17)	-0.0060(17)
S1C	0.0237(5)	0.0299(5)	0.0417(6)	-0.0237(5)	-0.0109(4)	0.0043(4)
S2C	0.0151(4)	0.0319(5)	0.0177(4)	0.0043(3)	-0.0015(3)	-0.0011(4)
C1C	0.0192(11)	0.0121(14)	0.0299(15)	-0.0079(13)	-0.0058(11)	-0.0026(11)
C2C	0.0190(13)	0.0247(18)	0.0409(19)	-0.0197(16)	-0.0039(13)	0.0000(13)
C3C	0.0157(14)	0.0212(16)	0.0417(19)	-0.0088(14)	-0.0074(11)	-0.0023(13)
C4C	0.0236(14)	0.0189(17)	0.0255(15)	0.0002(12)	-0.0080(12)	-0.0070(13)
C5C	0.0234(13)	0.0161(18)	0.0185(13)	0.0046(12)	-0.0021(11)	-0.0035(13)
C6C	0.0158(12)	0.0172(15)	0.0201(13)	0.0037(11)	-0.0017(9)	-0.0046(11)
As1D	0.0249(10)	0.0174(8)	0.0372(7)	-0.0026(6)	-0.0164(6)	-0.0034(7)
Cl1D	0.029(3)	0.0270(18)	0.0176(15)	-0.0031(13)	-0.0006(16)	0.0024(17)
S1D	0.0236(4)	0.0202(4)	0.0240(4)	-0.0121(3)	-0.0087(3)	0.0028(3)
S2D	0.0189(3)	0.0215(4)	0.0181(4)	-0.0077(3)	-0.0005(3)	-0.0016(3)
C1D	0.0207(11)	0.0159(13)	0.0145(13)	-0.0012(10)	-0.0035(10)	-0.0046(9)
C2D	0.0217(13)	0.0256(16)	0.0192(14)	-0.0053(12)	-0.0009(10)	0.0019(11)
C3D	0.0178(13)	0.0289(17)	0.0238(15)	0.0022(11)	-0.0036(10)	-0.0038(12)
C4D	0.0232(13)	0.0319(18)	0.0177(14)	0.0000(11)	-0.0068(11)	-0.0112(12)
C5D	0.0269(13)	0.0243(16)	0.0149(13)	-0.0061(11)	-0.0025(10)	-0.0071(11)
C6D	0.0164(11)	0.0159(13)	0.0135(12)	-0.0013(9)	-0.0005(9)	-0.0046(9)
As1E	0.0153(10)	0.0150(8)	0.0138(7)	-0.0040(6)	-0.0026(6)	-0.0028(7)
Cl1E	0.026(2)	0.0206(16)	0.0180(14)	0.0027(12)	-0.0032(14)	-0.0020(16)
S1E	0.0236(4)	0.0202(4)	0.0240(4)	-0.0121(3)	-0.0087(3)	0.0028(3)
S2E	0.0189(3)	0.0215(4)	0.0181(4)	-0.0077(3)	-0.0005(3)	-0.0016(3)
C1E	0.0207(11)	0.0159(13)	0.0145(13)	-0.0012(10)	-0.0035(10)	-0.0046(9)
C2E	0.0217(13)	0.0256(16)	0.0192(14)	-0.0053(12)	-0.0009(10)	0.0019(11)
C3E	0.0178(13)	0.0289(17)	0.0238(15)	0.0022(11)	-0.0036(10)	-0.0038(12)
C4E	0.0232(13)	0.0319(18)	0.0177(14)	0.0000(11)	-0.0068(11)	-0.0112(12)
C5E	0.0269(13)	0.0243(16)	0.0149(13)	-0.0061(11)	-0.0025(10)	-0.0071(11)
C6E	0.0164(11)	0.0159(13)	0.0135(12)	-0.0013(9)	-0.0005(9)	-0.0046(9)
As1F	0.0147(10)	0.0149(9)	0.0177(7)	-0.0049(6)	-0.0045(7)	-0.0005(8)
Cl1F	0.019(3)	0.0157(16)	0.0158(16)	-0.0050(13)	-0.0055(16)	0.0006(16)
S1F	0.0192(3)	0.0209(3)	0.0155(3)	-0.0069(2)	-0.0014(2)	-0.0008(2)
S2F	0.0139(3)	0.0207(3)	0.0162(3)	-0.0039(2)	-0.0005(2)	-0.0023(2)
C1F	0.0170(8)	0.0081(10)	0.0156(9)	-0.0013(8)	-0.0020(7)	-0.0019(8)
C2F	0.0162(9)	0.0183(12)	0.0215(10)	-0.0042(9)	0.0026(8)	-0.0036(9)
C3F	0.0124(10)	0.0215(13)	0.0284(11)	-0.0020(10)	-0.0034(7)	-0.0036(10)
C4F	0.0216(10)	0.0218(13)	0.0211(10)	0.0004(10)	-0.0092(8)	-0.0048(10)
C5F	0.0189(9)	0.0177(12)	0.0160(9)	-0.0021(9)	-0.0011(8)	-0.0046(9)
C6F	0.0143(9)	0.0114(11)	0.0180(9)	-0.0031(8)	-0.0024(7)	-0.0029(8)
As1G	0.0143(10)	0.0169(9)	0.0153(7)	-0.0070(6)	-0.0027(7)	-0.0039(7)
Cl1G	0.022(3)	0.0170(17)	0.0158(17)	-0.0024(13)	-0.0033(17)	-0.0039(17)
S1G	0.0192(3)	0.0209(3)	0.0155(3)	-0.0069(2)	-0.0014(2)	-0.0008(2)
S2G	0.0139(3)	0.0207(3)	0.0162(3)	-0.0039(2)	-0.0005(2)	-0.0023(2)
C1G	0.0170(8)	0.0081(10)	0.0156(9)	-0.0013(8)	-0.0020(7)	-0.0019(8)
C2G	0.0162(9)	0.0183(12)	0.0215(10)	-0.0042(9)	0.0026(8)	-0.0036(9)
C3G	0.0124(10)	0.0215(13)	0.0284(11)	-0.0020(10)	-0.0034(7)	-0.0036(10)
C4G	0.0216(10)	0.0218(13)	0.0211(10)	0.0004(10)	-0.0092(8)	-0.0048(10)
C5G	0.0189(9)	0.0177(12)	0.0160(9)	-0.0021(9)	-0.0011(8)	-0.0046(9)
C6G	0.0143(9)	0.0114(11)	0.0180(9)	-0.0031(8)	-0.0024(7)	-0.0029(8)
As1H	0.0143(9)	0.0193(9)	0.0172(6)	-0.0070(6)	-0.0026(6)	-0.0034(7)
Cl1H	0.020(3)	0.0165(16)	0.0169(17)	-0.0038(13)	-0.0038(17)	-0.0010(17)
S1H	0.0192(3)	0.0209(3)	0.0155(3)	-0.0069(2)	-0.0014(2)	-0.0008(2)
S2H	0.0139(3)	0.0207(3)	0.0162(3)	-0.0039(2)	-0.0005(2)	-0.0023(2)
C1H	0.0170(8)	0.0081(10)	0.0156(9)	-0.0013(8)	-0.0020(7)	-0.0019(8)
C2H	0.0162(9)	0.0183(12)	0.0215(10)	-0.0042(9)	0.0026(8)	-0.0036(9)
C3H	0.0124(10)	0.0215(13)	0.0284(11)	-0.0020(10)	-0.0034(7)	-0.0036(10)
C4H	0.0216(10)	0.0218(13)	0.0211(10)	0.0004(10)	-0.0092(8)	-0.0048(10)
C5H	0.0189(9)	0.0177(12)	0.0160(9)	-0.0021(9)	-0.0011(8)	-0.0046(9)
C6H	0.0143(9)	0.0114(11)	0.0180(9)	-0.0031(8)	-0.0024(7)	-0.0029(8)
As1I	0.0153(10)	0.0190(9)	0.0185(7)	-0.0074(6)	-0.0054(7)	-0.0014(8)
Cl1I	0.023(3)	0.0198(17)	0.0158(16)	-0.0025(13)	-0.0058(17)	-0.0028(16)
S1I	0.0192(3)	0.0209(3)	0.0155(3)	-0.0069(2)	-0.0014(2)	-0.0008(2)
S2I	0.0139(3)	0.0207(3)	0.0162(3)	-0.0039(2)	-0.0005(2)	-0.0023(2)
C1I	0.0170(8)	0.0081(10)	0.0156(9)	-0.0013(8)	-0.0020(7)	-0.0019(8)
C2I	0.0162(9)	0.0183(12)	0.0215(10)	-0.0042(9)	0.0026(8)	-0.0036(9)
C3I	0.0124(10)	0.0215(13)	0.0284(11)	-0.0020(10)	-0.0034(7)	-0.0036(10)
C4I	0.0216(10)	0.0218(13)	0.0211(10)	0.0004(10)	-0.0092(8)	-0.0048(10)
C5I	0.0189(9)	0.0177(12)	0.0160(9)	-0.0021(9)	-0.0011(8)	-0.0046(9)
C6I	0.0143(9)	0.0114(11)	0.0180(9)	-0.0031(8)	-0.0024(7)	-0.0029(8)
As1J	0.0128(9)	0.0198(8)	0.0180(7)	-0.0082(6)	-0.0020(6)	-0.0031(7)
Cl1J	0.027(3)	0.0175(17)	0.0234(15)	-0.0041(12)	-0.0002(15)	0.0000(16)
S1J	0.0236(4)	0.0202(4)	0.0240(4)	-0.0121(3)	-0.0087(3)	0.0028(3)
S2J	0.0189(3)	0.0215(4)	0.0181(4)	-0.0077(3)	-0.0005(3)	-0.0016(3)
C1J	0.0207(11)	0.0159(13)	0.0145(13)	-0.0012(10)	-0.0035(10)	-0.0046(9)
C2J	0.0217(13)	0.0256(16)	0.0192(14)	-0.0053(12)	-0.0009(10)	0.0019(11)
C3J	0.0178(13)	0.0289(17)	0.0238(15)	0.0022(11)	-0.0036(10)	-0.0038(12)
C4J	0.0232(13)	0.0319(18)	0.0177(14)	0.0000(11)	-0.0068(11)	-0.0112(12)
C5J	0.0269(13)	0.0243(16)	0.0149(13)	-0.0061(11)	-0.0025(10)	-0.0071(11)
C6J	0.0164(11)	0.0159(13)	0.0135(12)	-0.0013(9)	-0.0005(9)	-0.0046(9)
As1K	0.0178(9)	0.0192(8)	0.0274(7)	-0.0083(6)	-0.0061(6)	-0.0028(7)
Cl1K	0.024(3)	0.0245(18)	0.0262(16)	-0.0041(13)	0.0016(16)	0.0011(17)
S1K	0.0236(4)	0.0202(4)	0.0240(4)	-0.0121(3)	-0.0087(3)	0.0028(3)
S2K	0.0189(3)	0.0215(4)	0.0181(4)	-0.0077(3)	-0.0005(3)	-0.0016(3)
C1K	0.0207(11)	0.0159(13)	0.0145(13)	-0.0012(10)	-0.0035(10)	-0.0046(9)
C2K	0.0217(13)	0.0256(16)	0.0192(14)	-0.0053(12)	-0.0009(10)	0.0019(11)
C3K	0.0178(13)	0.0289(17)	0.0238(15)	0.0022(11)	-0.0036(10)	-0.0038(12)
C4K	0.0232(13)	0.0319(18)	0.0177(14)	0.0000(11)	-0.0068(11)	-0.0112(12)
C5K	0.0269(13)	0.0243(16)	0.0149(13)	-0.0061(11)	-0.0025(10)	-0.0071(11)
C6K	0.0164(11)	0.0159(13)	0.0135(12)	-0.0013(9)	-0.0005(9)	-0.0046(9)
As1L	0.0159(10)	0.0234(9)	0.0146(7)	-0.0079(6)	-0.0019(6)	-0.0045(8)
Cl1L	0.024(3)	0.0295(17)	0.0205(16)	0.0030(13)	-0.0054(16)	-0.0080(16)
S1L	0.0237(5)	0.0299(5)	0.0417(6)	-0.0237(5)	-0.0109(4)	0.0043(4)
S2L	0.0151(4)	0.0319(5)	0.0177(4)	0.0043(3)	-0.0015(3)	-0.0011(4)
C1L	0.0192(11)	0.0121(14)	0.0299(15)	-0.0079(13)	-0.0058(11)	-0.0026(11)
C2L	0.0190(13)	0.0247(18)	0.0409(19)	-0.0197(16)	-0.0039(13)	0.0000(13)
C3L	0.0157(14)	0.0212(16)	0.0417(19)	-0.0088(14)	-0.0074(11)	-0.0023(13)
C4L	0.0236(14)	0.0189(17)	0.0255(15)	0.0002(12)	-0.0080(12)	-0.0070(13)
C5L	0.0234(13)	0.0161(18)	0.0185(13)	0.0046(12)	-0.0021(11)	-0.0035(13)
C6L	0.0158(12)	0.0172(15)	0.0201(13)	0.0037(11)	-0.0017(9)	-0.0046(11)
As1M	0.0174(9)	0.0178(8)	0.0460(8)	-0.0090(6)	-0.0127(7)	-0.0027(7)
Cl1M	0.020(2)	0.0160(15)	0.0195(16)	0.0001(12)	-0.0006(15)	-0.0010(15)
S1M	0.0237(5)	0.0299(5)	0.0417(6)	-0.0237(5)	-0.0109(4)	0.0043(4)
S2M	0.0151(4)	0.0319(5)	0.0177(4)	0.0043(3)	-0.0015(3)	-0.0011(4)
C1M	0.0192(11)	0.0121(14)	0.0299(15)	-0.0079(13)	-0.0058(11)	-0.0026(11)
C2M	0.0190(13)	0.0247(18)	0.0409(19)	-0.0197(16)	-0.0039(13)	0.0000(13)
C3M	0.0157(14)	0.0212(16)	0.0417(19)	-0.0088(14)	-0.0074(11)	-0.0023(13)
C4M	0.0236(14)	0.0189(17)	0.0255(15)	0.0002(12)	-0.0080(12)	-0.0070(13)
C5M	0.0234(13)	0.0161(18)	0.0185(13)	0.0046(12)	-0.0021(11)	-0.0035(13)
C6M	0.0158(12)	0.0172(15)	0.0201(13)	0.0037(11)	-0.0017(9)	-0.0046(11)
As1N	0.0150(10)	0.0189(9)	0.0188(7)	-0.0056(6)	-0.0048(7)	-0.0032(8)
Cl1N	0.021(3)	0.0165(16)	0.0203(16)	-0.0029(13)	-0.0030(16)	-0.0002(17)
S1N	0.0192(3)	0.0209(3)	0.0155(3)	-0.0069(2)	-0.0014(2)	-0.0008(2)
S2N	0.0139(3)	0.0207(3)	0.0162(3)	-0.0039(2)	-0.0005(2)	-0.0023(2)
C1N	0.0170(8)	0.0081(10)	0.0156(9)	-0.0013(8)	-0.0020(7)	-0.0019(8)
C2N	0.0162(9)	0.0183(12)	0.0215(10)	-0.0042(9)	0.0026(8)	-0.0036(9)
C3N	0.0124(10)	0.0215(13)	0.0284(11)	-0.0020(10)	-0.0034(7)	-0.0036(10)
C4N	0.0216(10)	0.0218(13)	0.0211(10)	0.0004(10)	-0.0092(8)	-0.0048(10)
C5N	0.0189(9)	0.0177(12)	0.0160(9)	-0.0021(9)	-0.0011(8)	-0.0046(9)
C6N	0.0143(9)	0.0114(11)	0.0180(9)	-0.0031(8)	-0.0024(7)	-0.0029(8)
As1O	0.0176(11)	0.0191(9)	0.0155(7)	-0.0071(7)	-0.0045(7)	-0.0020(8)
Cl1O	0.021(3)	0.0187(17)	0.0318(18)	-0.0075(14)	-0.0057(17)	-0.0001(17)
S1O	0.0192(3)	0.0209(3)	0.0155(3)	-0.0069(2)	-0.0014(2)	-0.0008(2)
S2O	0.0139(3)	0.0207(3)	0.0162(3)	-0.0039(2)	-0.0005(2)	-0.0023(2)
C1O	0.0170(8)	0.0081(10)	0.0156(9)	-0.0013(8)	-0.0020(7)	-0.0019(8)
C2O	0.0162(9)	0.0183(12)	0.0215(10)	-0.0042(9)	0.0026(8)	-0.0036(9)
C3O	0.0124(10)	0.0215(13)	0.0284(11)	-0.0020(10)	-0.0034(7)	-0.0036(10)
C4O	0.0216(10)	0.0218(13)	0.0211(10)	0.0004(10)	-0.0092(8)	-0.0048(10)
C5O	0.0189(9)	0.0177(12)	0.0160(9)	-0.0021(9)	-0.0011(8)	-0.0046(9)
C6O	0.0143(9)	0.0114(11)	0.0180(9)	-0.0031(8)	-0.0024(7)	-0.0029(8)
As1P	0.0130(9)	0.0197(9)	0.0216(7)	-0.0088(6)	-0.0047(6)	-0.0025(7)
Cl1P	0.025(2)	0.0335(18)	0.0199(15)	0.0068(13)	0.0010(15)	0.0011(16)
S1P	0.0236(4)	0.0202(4)	0.0240(4)	-0.0121(3)	-0.0087(3)	0.0028(3)
S2P	0.0189(3)	0.0215(4)	0.0181(4)	-0.0077(3)	-0.0005(3)	-0.0016(3)
C1P	0.0207(11)	0.0159(13)	0.0145(13)	-0.0012(10)	-0.0035(10)	-0.0046(9)
C2P	0.0217(13)	0.0256(16)	0.0192(14)	-0.0053(12)	-0.0009(10)	0.0019(11)
C3P	0.0178(13)	0.0289(17)	0.0238(15)	0.0022(11)	-0.0036(10)	-0.0038(12)
C4P	0.0232(13)	0.0319(18)	0.0177(14)	0.0000(11)	-0.0068(11)	-0.0112(12)
C5P	0.0269(13)	0.0243(16)	0.0149(13)	-0.0061(11)	-0.0025(10)	-0.0071(11)
C6P	0.0164(11)	0.0159(13)	0.0135(12)	-0.0013(9)	-0.0005(9)	-0.0046(9)
As1Q	0.0222(9)	0.0172(8)	0.0371(7)	-0.0048(6)	-0.0138(6)	-0.0031(7)
Cl1Q	0.027(3)	0.0340(19)	0.0139(15)	0.0018(13)	0.0011(16)	0.0054(17)
S1Q	0.0237(5)	0.0299(5)	0.0417(6)	-0.0237(5)	-0.0109(4)	0.0043(4)
S2Q	0.0151(4)	0.0319(5)	0.0177(4)	0.0043(3)	-0.0015(3)	-0.0011(4)
C1Q	0.0192(11)	0.0121(14)	0.0299(15)	-0.0079(13)	-0.0058(11)	-0.0026(11)
C2Q	0.0190(13)	0.0247(18)	0.0409(19)	-0.0197(16)	-0.0039(13)	0.0000(13)
C3Q	0.0157(14)	0.0212(16)	0.0417(19)	-0.0088(14)	-0.0074(11)	-0.0023(13)
C4Q	0.0236(14)	0.0189(17)	0.0255(15)	0.0002(12)	-0.0080(12)	-0.0070(13)
C5Q	0.0234(13)	0.0161(18)	0.0185(13)	0.0046(12)	-0.0021(11)	-0.0035(13)
C6Q	0.0158(12)	0.0172(15)	0.0201(13)	0.0037(11)	-0.0017(9)	-0.0046(11)

ApproxII

Chemical data

Full Name: 2-chloro-benzo-1,3,2-dithiarsole [ Help ]

Formula moiety: C6 H4 As Cl S2 [ Help ]

Structural Formula Sum: C6 H4 As Cl S2 [ Help ]

Formula weight: 250.58 Da [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

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

Space group nb.: 2 [ Help ]

Space group name (Hall): -P 1 [ Help ]

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

Operation code	Operation in algebraic form
1	x, y, z
2	-x, -y, -z

a: 12.3533(2) Å [ Help ]

b: 22.3789(3) Å [ Help ]

c: 26.6255(5) Å [ Help ]

α: 76.7415(7) ° [ Help ]

β: 80.0542(8) ° [ Help ]

γ: 76.8076(7) ° [ Help ]

Volume: 6918.9(2) Å³ [ Help ]

Z: 34 [ Help ]

Cell measurement temperature: 90(2) K [ Help ]

Cell determination reflection Nb.: 25156 [ Help ]

θ(min) for cell determination: 1.00 ° [ Help ]

θ(max) for cell determination: 25.35 ° [ Help ]

μ: 4.931 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Minimum transmission factor: 0.47 [ Help ]

Maximum transmission factor: 0.64 [ Help ]

Absorption correction remarks: Scalepack (Otwinowski & Minor, 2006) [ Help ]

Refinement details

Total nb. of reflections: 24396 [ Help ]

Nb. of observed reflections: 8774 [ Help ]

Intense reflections threshold: >2sigma(I) [ Help ]

Refinement based on: Fsqd [ Help ]

Matrix type used for the least-squares: full [ Help ]

Weighting scheme: calc [ Help ]

Weighting scheme remarks: calc w=1/[σ²(Fo²)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3 [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Extinction method: none [ Help ]

Nb. of reflections: 24396 [ Help ]

Nb. of parameters: 859 [ Help ]

Number of restraints: 3978 [ Help ]

R(all): 0.1456 [ Help ]

R(obs): 0.0408 [ Help ]

wR(all): 0.1045 [ Help ]

wR(obs): 0.0785 [ Help ]

S(all): 1.037 [ Help ]

Restrained S(all): 0.994 [ Help ]

Δ/σ(max): 0.002 [ Help ]

Δ/σ(mean): 0.000 [ Help ]

Δρ(max): 1.401 e_Å^-3 [ Help ]

Δρ(min): -1.586 e_Å^-3 [ Help ]

Δρ(rms): 0.123 e_Å^-3 [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	x	y	z	Uiso/equiv	ADP type	Occupancy	Symmetry multiplicity	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	ADPs constraints or restraints	Disordered cluster	Disordered group
As5	As	0.59509(14)	0.91191(7)	0.01264(5)	0.0185(4)	Uani	1	1	d	D	U	?	?
Cl5	Cl	0.6398(4)	0.99072(16)	-0.05341(12)	0.0270(10)	Uani	1	1	d	D	U	?	?
S5	S	0.7475(3)	0.83885(13)	0.00927(11)	0.02038(18)	Uani	1	1	d	D	U	?	?
S22	S	0.6381(3)	0.94228(14)	0.07964(9)	0.01895(17)	Uani	1	1	d	D	U	?	?
C39	C	0.8269(6)	0.8569(4)	0.0509(3)	0.0163(6)	Uani	1	1	d	D	U	?	?
C73	C	0.9356(7)	0.8242(4)	0.0542(3)	0.0223(7)	Uani	1	1	d	D	U	?	?
H73	H	0.9676	0.7945	0.0327	0.027	Uiso	1	1	calc	R	?	?	?
C22	C	0.9978(8)	0.8346(4)	0.0883(4)	0.0244(7)	Uani	1	1	d	D	U	?	?
H22	H	1.0731	0.8126	0.0900	0.029	Uiso	1	1	calc	R	?	?	?
C90	C	0.9506(7)	0.8771(4)	0.1205(4)	0.0241(7)	Uani	1	1	d	D	U	?	?
H90	H	0.9929	0.8834	0.1447	0.029	Uiso	1	1	calc	R	?	?	?
C5	C	0.8417(7)	0.9106(4)	0.1173(4)	0.0212(6)	Uani	1	1	d	D	U	?	?
H5	H	0.8107	0.9402	0.1390	0.025	Uiso	1	1	calc	R	?	?	?
C56	C	0.7774(6)	0.9011(4)	0.0827(3)	0.0151(5)	Uani	1	1	d	D	U	?	?
As6	As	0.54967(15)	0.74233(7)	0.93228(6)	0.0203(4)	Uani	1	1	d	D	U	?	?
Cl6	Cl	0.5785(3)	0.84339(14)	0.91215(12)	0.0171(9)	Uani	1	1	d	D	U	?	?
S6	S	0.7169(2)	0.69149(12)	0.90380(9)	0.01900(12)	Uani	1	1	d	D	U	?	?
S23	S	0.5806(2)	0.71480(13)	1.01279(9)	0.01754(11)	Uani	1	1	d	D	U	?	?
C40	C	0.7871(5)	0.6790(4)	0.9587(2)	0.0140(4)	Uani	1	1	d	D	U	?	?
C74	C	0.9031(6)	0.6573(4)	0.9545(3)	0.0193(4)	Uani	1	1	d	D	U	?	?
H74	H	0.9440	0.6516	0.9217	0.023	Uiso	1	1	calc	R	?	?	?
C23	C	0.9580(7)	0.6442(5)	0.9974(3)	0.0211(4)	Uani	1	1	d	D	U	?	?
H23	H	1.0368	0.6293	0.9945	0.025	Uiso	1	1	calc	R	?	?	?
C91	C	0.8983(7)	0.6526(5)	1.0448(3)	0.0215(4)	Uani	1	1	d	D	U	?	?
H91	H	0.9366	0.6437	1.0745	0.026	Uiso	1	1	calc	R	?	?	?
C6	C	0.7836(7)	0.6737(4)	1.0497(3)	0.0176(4)	Uani	1	1	d	D	U	?	?
H6	H	0.7433	0.6786	1.0828	0.021	Uiso	1	1	calc	R	?	?	?
C57	C	0.7271(5)	0.6877(5)	1.0064(3)	0.0148(4)	Uani	1	1	d	D	U	?	?
As16	As	0.95426(15)	0.97473(7)	0.35516(6)	0.0288(4)	Uani	1	1	d	D	U	?	?
Cl16	Cl	0.9915(4)	1.07264(15)	0.32118(12)	0.0253(9)	Uani	1	1	d	D	U	?	?
S16	S	1.1163(2)	0.91650(12)	0.33093(9)	0.0322(3)	Uani	1	1	d	D	U	?	?
S33	S	0.9915(2)	0.96353(11)	0.43515(8)	0.0248(2)	Uani	1	1	d	D	U	?	?
C50	C	1.1905(5)	0.9095(4)	0.3832(2)	0.0210(6)	Uani	1	1	d	D	U	?	?
C84	C	1.3057(6)	0.8841(4)	0.3781(3)	0.0293(8)	Uani	1	1	d	D	U	?	?
H84	H	1.3429	0.8724	0.3464	0.035	Uiso	1	1	calc	R	?	?	?
C33	C	1.3639(7)	0.8764(5)	0.4193(3)	0.0264(7)	Uani	1	1	d	D	U	?	?
H33	H	1.4422	0.8599	0.4161	0.032	Uiso	1	1	calc	R	?	?	?
C101	C	1.3087(7)	0.8925(4)	0.4653(3)	0.0228(6)	Uani	1	1	d	D	U	?	?
H101	H	1.3484	0.8838	0.4945	0.027	Uiso	1	1	calc	R	?	?	?
C16	C	1.1973(6)	0.9209(4)	0.4698(3)	0.0220(7)	Uani	1	1	d	D	U	?	?
H16	H	1.1620	0.9347	0.5009	0.026	Uiso	1	1	calc	R	?	?	?
C67	C	1.1366(5)	0.9294(4)	0.4282(3)	0.0190(6)	Uani	1	1	d	D	U	?	?
As1	As	0.85961(14)	0.62016(7)	0.22000(5)	0.0208(4)	Uani	1	1	d	D	U	?	?
Cl1	Cl	0.8798(4)	0.71498(16)	0.16939(12)	0.0274(10)	Uani	1	1	d	D	U	?	?
S1	S	1.0369(3)	0.56919(13)	0.21137(10)	0.0322(3)	Uani	1	1	d	D	U	?	?
S18	S	0.8679(3)	0.63592(13)	0.29768(10)	0.0248(2)	Uani	1	1	d	D	U	?	?
C35	C	1.0851(6)	0.5841(5)	0.2654(3)	0.0210(6)	Uani	1	1	d	D	U	?	?
C69	C	1.1993(7)	0.5663(5)	0.2710(3)	0.0293(8)	Uani	1	1	d	D	U	?	?
H69	H	1.2509	0.5496	0.2444	0.035	Uiso	1	1	calc	R	?	?	?
C18	C	1.2372(8)	0.5730(5)	0.3149(3)	0.0264(7)	Uani	1	1	d	D	U	?	?
H18	H	1.3145	0.5591	0.3188	0.032	Uiso	1	1	calc	R	?	?	?
C86	C	1.1649(8)	0.5993(5)	0.3533(4)	0.0228(6)	Uani	1	1	d	D	U	?	?
H86	H	1.1917	0.6036	0.3834	0.027	Uiso	1	1	calc	R	?	?	?
C1	C	1.0530(7)	0.6191(5)	0.3469(3)	0.0220(7)	Uani	1	1	d	D	U	?	?
H1	H	1.0029	0.6388	0.3723	0.026	Uiso	1	1	calc	R	?	?	?
C52	C	1.0123(6)	0.6109(5)	0.3040(3)	0.0190(6)	Uani	1	1	d	D	U	?	?
As2	As	0.76733(14)	0.44033(7)	0.19459(5)	0.0145(4)	Uani	1	1	d	D	U	?	?
Cl2	Cl	0.8146(4)	0.52448(15)	0.13493(12)	0.0252(9)	Uani	1	1	d	D	U	?	?
S2	S	0.9185(3)	0.36751(13)	0.18330(10)	0.02038(18)	Uani	1	1	d	D	U	?	?
S19	S	0.8171(3)	0.45820(13)	0.26455(10)	0.01895(17)	Uani	1	1	d	D	U	?	?
C36	C	1.0010(6)	0.3777(5)	0.2266(3)	0.0163(6)	Uani	1	1	d	D	U	?	?
C70	C	1.1118(7)	0.3445(5)	0.2254(3)	0.0223(7)	Uani	1	1	d	D	U	?	?
H70	H	1.1421	0.3191	0.2003	0.027	Uiso	1	1	calc	R	?	?	?
C19	C	1.1766(8)	0.3491(5)	0.2613(4)	0.0244(7)	Uani	1	1	d	D	U	?	?
H19	H	1.2517	0.3264	0.2610	0.029	Uiso	1	1	calc	R	?	?	?
C87	C	1.1333(8)	0.3860(5)	0.2972(4)	0.0241(7)	Uani	1	1	d	D	U	?	?
H87	H	1.1784	0.3878	0.3221	0.029	Uiso	1	1	calc	R	?	?	?
C2	C	1.0248(7)	0.4208(4)	0.2980(3)	0.0212(6)	Uani	1	1	d	D	U	?	?
H2	H	0.9965	0.4473	0.3225	0.025	Uiso	1	1	calc	R	?	?	?
C53	C	0.9580(6)	0.4164(4)	0.2625(3)	0.0151(5)	Uani	1	1	d	D	U	?	?
As3	As	0.73108(15)	0.27698(7)	0.09817(5)	0.0154(4)	Uani	1	1	d	D	U	?	?
Cl3	Cl	0.7539(4)	0.37889(15)	0.08728(12)	0.0175(9)	Uani	1	1	d	D	U	?	?
S3	S	0.9010(3)	0.23054(15)	0.07097(11)	0.01900(12)	Uani	1	1	d	D	U	?	?
S20	S	0.7558(3)	0.24419(16)	0.18081(11)	0.01754(11)	Uani	1	1	d	D	U	?	?
C37	C	0.9672(6)	0.2174(5)	0.1272(3)	0.0140(4)	Uani	1	1	d	D	U	?	?
C71	C	1.0832(6)	0.1998(5)	0.1237(3)	0.0193(4)	Uani	1	1	d	D	U	?	?
H71	H	1.1268	0.1976	0.0909	0.023	Uiso	1	1	calc	R	?	?	?
C20	C	1.1346(7)	0.1854(4)	0.1680(3)	0.0211(4)	Uani	1	1	d	D	U	?	?
H20	H	1.2138	0.1728	0.1658	0.025	Uiso	1	1	calc	R	?	?	?
C88	C	1.0705(7)	0.1894(5)	0.2160(3)	0.0215(4)	Uani	1	1	d	D	U	?	?
H88	H	1.1064	0.1796	0.2466	0.026	Uiso	1	1	calc	R	?	?	?
C3	C	0.9556(7)	0.2075(5)	0.2196(3)	0.0176(4)	Uani	1	1	d	D	U	?	?
H3	H	0.9125	0.2103	0.2525	0.021	Uiso	1	1	calc	R	?	?	?
C54	C	0.9025(5)	0.2215(5)	0.1751(3)	0.0148(4)	Uani	1	1	d	D	U	?	?
As4	As	0.68744(15)	0.09968(7)	0.03255(5)	0.0173(4)	Uani	1	1	d	D	U	?	?
Cl4	Cl	0.6955(4)	0.20303(15)	0.00038(13)	0.0222(9)	Uani	1	1	d	D	U	?	?
S4	S	0.8666(3)	0.05616(13)	0.01932(9)	0.01900(12)	Uani	1	1	d	D	U	?	?
S21	S	0.6939(3)	0.09503(15)	0.11649(11)	0.01754(11)	Uani	1	1	d	D	U	?	?
C38	C	0.9148(6)	0.0613(5)	0.0764(3)	0.0140(4)	Uani	1	1	d	D	U	?	?
C72	C	1.0292(7)	0.0465(5)	0.0796(3)	0.0193(4)	Uani	1	1	d	D	U	?	?
H72	H	1.0808	0.0371	0.0503	0.023	Uiso	1	1	calc	R	?	?	?
C21	C	1.0672(8)	0.0456(5)	0.1249(3)	0.0211(4)	Uani	1	1	d	D	U	?	?
H21	H	1.1456	0.0363	0.1267	0.025	Uiso	1	1	calc	R	?	?	?
C89	C	0.9929(7)	0.0582(5)	0.1687(3)	0.0215(4)	Uani	1	1	d	D	U	?	?
H89	H	1.0204	0.0560	0.2004	0.026	Uiso	1	1	calc	R	?	?	?
C4	C	0.8789(7)	0.0737(5)	0.1657(3)	0.0176(4)	Uani	1	1	d	D	U	?	?
H4	H	0.8278	0.0833	0.1952	0.021	Uiso	1	1	calc	R	?	?	?
C55	C	0.8393(5)	0.0754(5)	0.1195(3)	0.0148(4)	Uani	1	1	d	D	U	?	?
As7	As	0.50981(15)	0.57428(7)	0.85167(5)	0.0157(4)	Uani	1	1	d	D	U	?	?
Cl7	Cl	0.5156(4)	0.67865(15)	0.83021(13)	0.0204(9)	Uani	1	1	d	D	U	?	?
S7	S	0.6894(3)	0.53417(15)	0.83349(11)	0.01900(12)	Uani	1	1	d	D	U	?	?
S24	S	0.5193(3)	0.55660(14)	0.93618(10)	0.01754(11)	Uani	1	1	d	D	U	?	?
C41	C	0.7397(6)	0.5303(5)	0.8924(3)	0.0140(4)	Uani	1	1	d	D	U	?	?
C75	C	0.8545(7)	0.5175(5)	0.8951(3)	0.0193(4)	Uani	1	1	d	D	U	?	?
H75	H	0.9060	0.5147	0.8644	0.023	Uiso	1	1	calc	R	?	?	?
C24	C	0.8939(7)	0.5087(5)	0.9426(3)	0.0211(4)	Uani	1	1	d	D	U	?	?
H24	H	0.9722	0.4978	0.9445	0.025	Uiso	1	1	calc	R	?	?	?
C92	C	0.8196(7)	0.5158(5)	0.9872(3)	0.0215(4)	Uani	1	1	d	D	U	?	?
H92	H	0.8474	0.5104	1.0194	0.026	Uiso	1	1	calc	R	?	?	?
C7	C	0.7059(7)	0.5306(4)	0.9852(3)	0.0176(4)	Uani	1	1	d	D	U	?	?
H7	H	0.6550	0.5355	1.0157	0.021	Uiso	1	1	calc	R	?	?	?
C58	C	0.6663(5)	0.5383(4)	0.9378(3)	0.0148(4)	Uani	1	1	d	D	U	?	?
As10	As	0.32353(15)	0.04302(7)	0.68187(6)	0.0180(4)	Uani	1	1	d	D	U	?	?
Cl10	Cl	0.3418(4)	0.14537(15)	0.66973(13)	0.0238(9)	Uani	1	1	d	D	U	?	?
S10	S	0.4962(3)	-0.00159(15)	0.65695(11)	0.01900(12)	Uani	1	1	d	D	U	?	?
S27	S	0.3447(3)	0.01269(15)	0.76536(11)	0.01754(11)	Uani	1	1	d	D	U	?	?
C44	C	0.5590(6)	-0.0111(4)	0.7136(2)	0.0140(4)	Uani	1	1	d	D	U	?	?
C78	C	0.6749(6)	-0.0274(4)	0.7122(3)	0.0193(4)	Uani	1	1	d	D	U	?	?
H78	H	0.7211	-0.0300	0.6800	0.023	Uiso	1	1	calc	R	?	?	?
C27	C	0.7229(7)	-0.0398(4)	0.7576(3)	0.0211(4)	Uani	1	1	d	D	U	?	?
H27	H	0.8022	-0.0508	0.7565	0.025	Uiso	1	1	calc	R	?	?	?
C95	C	0.6563(7)	-0.0364(4)	0.8046(3)	0.0215(4)	Uani	1	1	d	D	U	?	?
H95	H	0.6899	-0.0456	0.8357	0.026	Uiso	1	1	calc	R	?	?	?
C10	C	0.5417(7)	-0.0198(4)	0.8065(3)	0.0176(4)	Uani	1	1	d	D	U	?	?
H10	H	0.4965	-0.0161	0.8387	0.021	Uiso	1	1	calc	R	?	?	?
C61	C	0.4915(5)	-0.0083(5)	0.7614(3)	0.0148(4)	Uani	1	1	d	D	U	?	?
As17	As	0.91733(15)	0.80841(7)	0.26563(5)	0.0178(4)	Uani	1	1	d	D	U	?	?
Cl17	Cl	0.9292(4)	0.91208(15)	0.24970(14)	0.0247(9)	Uani	1	1	d	D	U	?	?
S17	S	1.0953(3)	0.76652(15)	0.24400(11)	0.01900(12)	Uani	1	1	d	D	U	?	?
S34	S	0.9316(3)	0.78349(13)	0.34983(10)	0.01754(11)	Uani	1	1	d	D	U	?	?
C51	C	1.1510(6)	0.7595(5)	0.3027(3)	0.0140(4)	Uani	1	1	d	D	U	?	?
C85	C	1.2666(6)	0.7474(4)	0.3031(3)	0.0193(4)	Uani	1	1	d	D	U	?	?
H85	H	1.3159	0.7460	0.2716	0.023	Uiso	1	1	calc	R	?	?	?
C34	C	1.3093(7)	0.7374(4)	0.3500(3)	0.0211(4)	Uani	1	1	d	D	U	?	?
H34	H	1.3881	0.7281	0.3506	0.025	Uiso	1	1	calc	R	?	?	?
C102	C	1.2379(7)	0.7408(4)	0.3957(3)	0.0215(4)	Uani	1	1	d	D	U	?	?
H102	H	1.2679	0.7339	0.4276	0.026	Uiso	1	1	calc	R	?	?	?
C17	C	1.1238(7)	0.7542(4)	0.3955(3)	0.0176(4)	Uani	1	1	d	D	U	?	?
H17	H	1.0753	0.7568	0.4271	0.021	Uiso	1	1	calc	R	?	?	?
C68	C	1.0791(5)	0.7642(4)	0.3491(3)	0.0148(4)	Uani	1	1	d	D	U	?	?
As8	As	0.43807(15)	0.38363(7)	0.81828(5)	0.0265(4)	Uani	1	1	d	D	U	?	?
Cl8	Cl	0.4666(4)	0.47135(16)	0.75796(12)	0.0285(10)	Uani	1	1	d	D	U	?	?
S8	S	0.6100(2)	0.32635(12)	0.81167(10)	0.0322(3)	Uani	1	1	d	D	U	?	?
S25	S	0.4570(3)	0.41144(14)	0.89030(10)	0.0248(2)	Uani	1	1	d	D	U	?	?
C42	C	0.6653(6)	0.3441(4)	0.8618(3)	0.0210(6)	Uani	1	1	d	D	U	?	?
C76	C	0.7786(6)	0.3198(4)	0.8675(3)	0.0293(8)	Uani	1	1	d	D	U	?	?
H76	H	0.8244	0.2960	0.8435	0.035	Uiso	1	1	calc	R	?	?	?
C25	C	0.8231(8)	0.3304(5)	0.9077(3)	0.0264(7)	Uani	1	1	d	D	U	?	?
H25	H	0.9003	0.3147	0.9111	0.032	Uiso	1	1	calc	R	?	?	?
C93	C	0.7558(8)	0.3639(5)	0.9437(4)	0.0228(6)	Uani	1	1	d	D	U	?	?
H93	H	0.7868	0.3702	0.9718	0.027	Uiso	1	1	calc	R	?	?	?
C8	C	0.6449(8)	0.3877(5)	0.9385(3)	0.0220(7)	Uani	1	1	d	D	U	?	?
H8	H	0.5994	0.4106	0.9631	0.026	Uiso	1	1	calc	R	?	?	?
C59	C	0.5987(6)	0.3785(5)	0.8976(3)	0.0190(6)	Uani	1	1	d	D	U	?	?
As9	As	0.35859(15)	0.20748(7)	0.77739(6)	0.0224(4)	Uani	1	1	d	D	U	?	?
Cl9	Cl	0.4030(4)	0.29814(16)	0.72830(12)	0.0320(10)	Uani	1	1	d	D	U	?	?
S9	S	0.5126(2)	0.13995(12)	0.76076(10)	0.0322(3)	Uani	1	1	d	D	U	?	?
S26	S	0.4026(3)	0.21430(13)	0.85361(10)	0.0248(2)	Uani	1	1	d	D	U	?	?
C43	C	0.5918(6)	0.1436(5)	0.8083(3)	0.0210(6)	Uani	1	1	d	D	U	?	?
C77	C	0.7039(6)	0.1119(5)	0.8061(3)	0.0293(8)	Uani	1	1	d	D	U	?	?
H77	H	0.7373	0.0908	0.7784	0.035	Uiso	1	1	calc	R	?	?	?
C26	C	0.7648(7)	0.1120(5)	0.8448(3)	0.0264(7)	Uani	1	1	d	D	U	?	?
H26	H	0.8405	0.0901	0.8441	0.032	Uiso	1	1	calc	R	?	?	?
C94	C	0.7178(7)	0.1433(4)	0.8845(3)	0.0228(6)	Uani	1	1	d	D	U	?	?
H94	H	0.7617	0.1428	0.9106	0.027	Uiso	1	1	calc	R	?	?	?
C9	C	0.6074(7)	0.1755(4)	0.8873(3)	0.0220(7)	Uani	1	1	d	D	U	?	?
H9	H	0.5759	0.1980	0.9143	0.026	Uiso	1	1	calc	R	?	?	?
C60	C	0.5445(6)	0.1736(4)	0.8493(3)	0.0190(6)	Uani	1	1	d	D	U	?	?
As11	As	0.27549(14)	0.85911(7)	0.62496(5)	0.0173(4)	Uani	1	1	d	D	U	?	?
Cl11	Cl	0.2876(4)	0.95959(16)	0.58435(13)	0.0282(10)	Uani	1	1	d	D	U	?	?
S11	S	0.4534(3)	0.81239(14)	0.61422(11)	0.0322(3)	Uani	1	1	d	D	U	?	?
S28	S	0.2815(3)	0.86383(15)	0.70685(11)	0.0248(2)	Uani	1	1	d	D	U	?	?
C45	C	0.5019(6)	0.8224(5)	0.6698(3)	0.0210(6)	Uani	1	1	d	D	U	?	?
C79	C	0.6158(7)	0.8074(5)	0.6745(3)	0.0293(8)	Uani	1	1	d	D	U	?	?
H79	H	0.6679	0.7939	0.6467	0.035	Uiso	1	1	calc	R	?	?	?
C28	C	0.6542(8)	0.8116(5)	0.7187(3)	0.0264(7)	Uani	1	1	d	D	U	?	?
H28	H	0.7324	0.8020	0.7209	0.032	Uiso	1	1	calc	R	?	?	?
C96	C	0.5789(7)	0.8298(5)	0.7603(3)	0.0228(6)	Uani	1	1	d	D	U	?	?
H96	H	0.6051	0.8321	0.7912	0.027	Uiso	1	1	calc	R	?	?	?
C11	C	0.4651(7)	0.8445(5)	0.7561(3)	0.0220(7)	Uani	1	1	d	D	U	?	?
H11	H	0.4129	0.8562	0.7846	0.026	Uiso	1	1	calc	R	?	?	?
C62	C	0.4268(6)	0.8423(5)	0.7106(3)	0.0190(6)	Uani	1	1	d	D	U	?	?
As12	As	0.17862(14)	0.67542(7)	0.60580(5)	0.0151(4)	Uani	1	1	d	D	U	?	?
Cl12	Cl	0.2273(4)	0.75542(15)	0.54159(11)	0.0226(9)	Uani	1	1	d	D	U	?	?
S12	S	0.3313(3)	0.60237(15)	0.59727(12)	0.02038(18)	Uani	1	1	d	D	U	?	?
S29	S	0.2287(3)	0.69992(14)	0.67388(10)	0.01895(17)	Uani	1	1	d	D	U	?	?
C46	C	0.4125(6)	0.6154(4)	0.6399(3)	0.0163(6)	Uani	1	1	d	D	U	?	?
C80	C	0.5217(7)	0.5818(5)	0.6417(4)	0.0223(7)	Uani	1	1	d	D	U	?	?
H80	H	0.5517	0.5531	0.6191	0.027	Uiso	1	1	calc	R	?	?	?
C29	C	0.5866(8)	0.5895(5)	0.6757(4)	0.0244(7)	Uani	1	1	d	D	U	?	?
H29	H	0.6609	0.5659	0.6768	0.029	Uiso	1	1	calc	R	?	?	?
C97	C	0.5445(8)	0.6314(4)	0.7086(4)	0.0241(7)	Uani	1	1	d	D	U	?	?
H97	H	0.5898	0.6366	0.7321	0.029	Uiso	1	1	calc	R	?	?	?
C12	C	0.4367(7)	0.6658(4)	0.7071(3)	0.0212(6)	Uani	1	1	d	D	U	?	?
H12	H	0.4083	0.6952	0.7291	0.025	Uiso	1	1	calc	R	?	?	?
C63	C	0.3690(6)	0.6574(4)	0.6731(3)	0.0151(5)	Uani	1	1	d	D	U	?	?
As13	As	0.14066(14)	0.51007(7)	0.51423(5)	0.0148(4)	Uani	1	1	d	D	U	?	?
Cl13	Cl	0.1665(4)	0.61191(15)	0.50098(13)	0.0192(9)	Uani	1	1	d	D	U	?	?
S13	S	0.3093(3)	0.46211(14)	0.48580(10)	0.01900(12)	Uani	1	1	d	D	U	?	?
S30	S	0.1691(3)	0.47906(16)	0.59656(10)	0.01754(11)	Uani	1	1	d	D	U	?	?
C47	C	0.3771(6)	0.4477(5)	0.5416(2)	0.0140(4)	Uani	1	1	d	D	U	?	?
C81	C	0.4939(6)	0.4278(5)	0.5375(3)	0.0193(4)	Uani	1	1	d	D	U	?	?
H81	H	0.5361	0.4247	0.5045	0.023	Uiso	1	1	calc	R	?	?	?
C30	C	0.5476(8)	0.4126(5)	0.5814(3)	0.0211(4)	Uani	1	1	d	D	U	?	?
H30	H	0.6265	0.3982	0.5788	0.025	Uiso	1	1	calc	R	?	?	?
C98	C	0.4858(8)	0.4184(5)	0.6294(3)	0.0215(4)	Uani	1	1	d	D	U	?	?
H98	H	0.5228	0.4076	0.6596	0.026	Uiso	1	1	calc	R	?	?	?
C13	C	0.3711(7)	0.4397(5)	0.6337(3)	0.0176(4)	Uani	1	1	d	D	U	?	?
H13	H	0.3300	0.4450	0.6665	0.021	Uiso	1	1	calc	R	?	?	?
C64	C	0.3157(6)	0.4533(5)	0.5898(3)	0.0148(4)	Uani	1	1	d	D	U	?	?
As14	As	0.09918(15)	0.33857(7)	0.44118(5)	0.0163(4)	Uani	1	1	d	D	U	?	?
Cl14	Cl	0.1046(3)	0.44308(15)	0.41496(12)	0.0168(9)	Uani	1	1	d	D	U	?	?
S14	S	0.2798(3)	0.29827(14)	0.42480(10)	0.01900(12)	Uani	1	1	d	D	U	?	?
S31	S	0.1066(3)	0.32689(15)	0.52564(11)	0.01754(11)	Uani	1	1	d	D	U	?	?
C48	C	0.3282(6)	0.2965(5)	0.4839(3)	0.0140(4)	Uani	1	1	d	D	U	?	?
C82	C	0.4431(7)	0.2840(5)	0.4869(3)	0.0193(4)	Uani	1	1	d	D	U	?	?
H82	H	0.4949	0.2789	0.4566	0.023	Uiso	1	1	calc	R	?	?	?
C31	C	0.4814(8)	0.2793(5)	0.5331(3)	0.0211(4)	Uani	1	1	d	D	U	?	?
H31	H	0.5597	0.2705	0.5350	0.025	Uiso	1	1	calc	R	?	?	?
C99	C	0.4060(7)	0.2872(5)	0.5774(3)	0.0215(4)	Uani	1	1	d	D	U	?	?
H99	H	0.4334	0.2825	0.6096	0.026	Uiso	1	1	calc	R	?	?	?
C14	C	0.2927(7)	0.3017(5)	0.5754(3)	0.0176(4)	Uani	1	1	d	D	U	?	?
H14	H	0.2419	0.3080	0.6057	0.021	Uiso	1	1	calc	R	?	?	?
C65	C	0.2526(5)	0.3070(5)	0.5283(3)	0.0148(4)	Uani	1	1	d	D	U	?	?
As15	As	0.01433(14)	0.14846(7)	0.41655(5)	0.0228(4)	Uani	1	1	d	D	U	?	?
Cl15	Cl	0.0522(4)	0.22985(16)	0.35114(12)	0.0249(9)	Uani	1	1	d	D	U	?	?
S15	S	0.1745(2)	0.08188(11)	0.41346(9)	0.02038(18)	Uani	1	1	d	D	U	?	?
S32	S	0.0475(3)	0.18064(13)	0.48457(9)	0.01895(17)	Uani	1	1	d	D	U	?	?
C49	C	0.2440(6)	0.1007(4)	0.4582(3)	0.0163(6)	Uani	1	1	d	D	U	?	?
C83	C	0.3556(6)	0.0723(4)	0.4629(3)	0.0223(7)	Uani	1	1	d	D	U	?	?
H83	H	0.3953	0.0450	0.4404	0.027	Uiso	1	1	calc	R	?	?	?
C32	C	0.4080(7)	0.0839(4)	0.5003(3)	0.0244(7)	Uani	1	1	d	D	U	?	?
H32	H	0.4836	0.0640	0.5039	0.029	Uiso	1	1	calc	R	?	?	?
C100	C	0.3507(8)	0.1245(5)	0.5328(4)	0.0241(7)	Uani	1	1	d	D	U	?	?
H100	H	0.3876	0.1326	0.5583	0.029	Uiso	1	1	calc	R	?	?	?
C15	C	0.2406(7)	0.1532(5)	0.5282(4)	0.0212(6)	Uani	1	1	d	D	U	?	?
H15	H	0.2014	0.1799	0.5513	0.025	Uiso	1	1	calc	R	?	?	?
C66	C	0.1868(6)	0.1432(4)	0.4902(3)	0.0151(5)	Uani	1	1	d	D	U	?	?

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

Atom site label	U11	U22	U33	U23	U13	U12
As5	0.0140(9)	0.0213(8)	0.0229(7)	-0.0095(6)	-0.0025(6)	-0.0036(7)
Cl5	0.028(3)	0.0199(17)	0.0277(16)	-0.0030(13)	0.0014(15)	0.0003(16)
S5	0.0230(4)	0.0190(4)	0.0210(4)	-0.0104(3)	-0.0075(3)	0.0021(3)
S22	0.0190(4)	0.0203(4)	0.0187(4)	-0.0095(3)	-0.0001(3)	-0.0022(3)
C39	0.0206(12)	0.0162(15)	0.0118(14)	-0.0003(10)	-0.0025(10)	-0.0052(10)
C73	0.0218(14)	0.0245(18)	0.0160(15)	-0.0025(12)	0.0000(11)	0.0010(12)
C22	0.0182(15)	0.0294(19)	0.0209(16)	0.0047(12)	-0.0027(11)	-0.0045(13)
C90	0.0231(15)	0.033(2)	0.0182(15)	0.0002(13)	-0.0077(12)	-0.0115(14)
C5	0.0265(14)	0.0250(18)	0.0153(15)	-0.0075(13)	-0.0020(12)	-0.0086(13)
C56	0.0161(12)	0.0159(15)	0.0135(14)	-0.0018(11)	-0.0008(10)	-0.0053(10)
As6	0.0159(9)	0.0189(8)	0.0294(7)	-0.0082(6)	-0.0070(6)	-0.0037(7)
Cl6	0.018(2)	0.0158(15)	0.0165(16)	-0.0037(12)	-0.0018(15)	-0.0007(15)
S6	0.0193(3)	0.0214(3)	0.0165(3)	-0.0077(2)	-0.0016(2)	-0.0007(2)
S23	0.0140(2)	0.0211(3)	0.0164(2)	-0.0033(2)	-0.00059(19)	-0.0026(2)
C40	0.0171(7)	0.0080(9)	0.0163(8)	-0.0015(7)	-0.0021(6)	-0.0022(7)
C74	0.0164(8)	0.0178(10)	0.0225(9)	-0.0047(8)	0.0023(7)	-0.0035(8)
C23	0.0129(9)	0.0202(11)	0.0294(10)	-0.0025(9)	-0.0036(7)	-0.0036(9)
C91	0.0217(9)	0.0213(12)	0.0218(9)	0.0003(9)	-0.0093(7)	-0.0048(9)
C6	0.0194(8)	0.0164(10)	0.0164(9)	-0.0017(8)	-0.0013(7)	-0.0045(8)
C57	0.0146(8)	0.0120(10)	0.0182(8)	-0.0029(8)	-0.0025(6)	-0.0032(8)
As16	0.0184(9)	0.0181(8)	0.0538(9)	-0.0095(6)	-0.0150(7)	-0.0015(7)
Cl16	0.024(2)	0.0214(15)	0.0231(16)	0.0052(12)	-0.0028(15)	0.0000(15)
S16	0.0260(5)	0.0301(5)	0.0478(7)	-0.0262(5)	-0.0152(5)	0.0064(4)
S33	0.0158(4)	0.0341(5)	0.0171(4)	0.0043(3)	-0.0014(3)	0.0001(4)
C50	0.0201(12)	0.0141(14)	0.0317(16)	-0.0086(13)	-0.0073(11)	-0.0021(11)
C84	0.0202(14)	0.0289(19)	0.044(2)	-0.0235(17)	-0.0056(13)	0.0024(14)
C33	0.0160(14)	0.0237(17)	0.0413(19)	-0.0092(14)	-0.0077(12)	-0.0018(13)
C101	0.0246(14)	0.0211(17)	0.0232(15)	0.0003(12)	-0.0072(11)	-0.0075(13)
C16	0.0246(13)	0.0195(18)	0.0169(13)	0.0039(12)	-0.0018(10)	-0.0028(13)
C67	0.0162(12)	0.0175(15)	0.0193(13)	0.0039(11)	-0.0010(9)	-0.0038(11)
As1	0.0206(9)	0.0152(7)	0.0289(7)	-0.0060(5)	-0.0098(6)	-0.0018(7)
Cl1	0.026(3)	0.0301(17)	0.0180(15)	0.0026(13)	-0.0024(16)	0.0027(16)
S1	0.0260(5)	0.0301(5)	0.0478(7)	-0.0262(5)	-0.0152(5)	0.0064(4)
S18	0.0158(4)	0.0341(5)	0.0171(4)	0.0043(3)	-0.0014(3)	0.0001(4)
C35	0.0201(12)	0.0141(14)	0.0317(16)	-0.0086(13)	-0.0073(11)	-0.0021(11)
C69	0.0202(14)	0.0289(19)	0.044(2)	-0.0235(17)	-0.0056(13)	0.0024(14)
C18	0.0160(14)	0.0237(17)	0.0413(19)	-0.0092(14)	-0.0077(12)	-0.0018(13)
C86	0.0246(14)	0.0211(17)	0.0232(15)	0.0003(12)	-0.0072(11)	-0.0075(13)
C1	0.0246(13)	0.0195(18)	0.0169(13)	0.0039(12)	-0.0018(10)	-0.0028(13)
C52	0.0162(12)	0.0175(15)	0.0193(13)	0.0039(11)	-0.0010(9)	-0.0038(11)
As2	0.0135(9)	0.0165(8)	0.0152(7)	-0.0054(6)	-0.0036(6)	-0.0028(7)
Cl2	0.026(2)	0.0248(16)	0.0178(14)	0.0041(12)	0.0001(14)	-0.0006(15)
S2	0.0230(4)	0.0190(4)	0.0210(4)	-0.0104(3)	-0.0075(3)	0.0021(3)
S19	0.0190(4)	0.0203(4)	0.0187(4)	-0.0095(3)	-0.0001(3)	-0.0022(3)
C36	0.0206(12)	0.0162(15)	0.0118(14)	-0.0003(10)	-0.0025(10)	-0.0052(10)
C70	0.0218(14)	0.0245(18)	0.0160(15)	-0.0025(12)	0.0000(11)	0.0010(12)
C19	0.0182(15)	0.0294(19)	0.0209(16)	0.0047(12)	-0.0027(11)	-0.0045(13)
C87	0.0231(15)	0.033(2)	0.0182(15)	0.0002(13)	-0.0077(12)	-0.0115(14)
C2	0.0265(14)	0.0250(18)	0.0153(15)	-0.0075(13)	-0.0020(12)	-0.0086(13)
C53	0.0161(12)	0.0159(15)	0.0135(14)	-0.0018(11)	-0.0008(10)	-0.0053(10)
As3	0.0140(10)	0.0179(9)	0.0171(7)	-0.0069(6)	-0.0034(6)	-0.0043(7)
Cl3	0.019(3)	0.0168(16)	0.0154(16)	-0.0026(13)	-0.0031(16)	-0.0020(16)
S3	0.0193(3)	0.0214(3)	0.0165(3)	-0.0077(2)	-0.0016(2)	-0.0007(2)
S20	0.0140(2)	0.0211(3)	0.0164(2)	-0.0033(2)	-0.00059(19)	-0.0026(2)
C37	0.0171(7)	0.0080(9)	0.0163(8)	-0.0015(7)	-0.0021(6)	-0.0022(7)
C71	0.0164(8)	0.0178(10)	0.0225(9)	-0.0047(8)	0.0023(7)	-0.0035(8)
C20	0.0129(9)	0.0202(11)	0.0294(10)	-0.0025(9)	-0.0036(7)	-0.0036(9)
C88	0.0217(9)	0.0213(12)	0.0218(9)	0.0003(9)	-0.0093(7)	-0.0048(9)
C3	0.0194(8)	0.0164(10)	0.0164(9)	-0.0017(8)	-0.0013(7)	-0.0045(8)
C54	0.0146(8)	0.0120(10)	0.0182(8)	-0.0029(8)	-0.0025(6)	-0.0032(8)
As4	0.0151(10)	0.0222(8)	0.0171(7)	-0.0080(6)	-0.0036(6)	-0.0032(7)
Cl4	0.025(3)	0.0228(16)	0.0181(16)	-0.0007(13)	-0.0046(16)	-0.0046(16)
S4	0.0193(3)	0.0214(3)	0.0165(3)	-0.0077(2)	-0.0016(2)	-0.0007(2)
S21	0.0140(2)	0.0211(3)	0.0164(2)	-0.0033(2)	-0.00059(19)	-0.0026(2)
C38	0.0171(7)	0.0080(9)	0.0163(8)	-0.0015(7)	-0.0021(6)	-0.0022(7)
C72	0.0164(8)	0.0178(10)	0.0225(9)	-0.0047(8)	0.0023(7)	-0.0035(8)
C21	0.0129(9)	0.0202(11)	0.0294(10)	-0.0025(9)	-0.0036(7)	-0.0036(9)
C89	0.0217(9)	0.0213(12)	0.0218(9)	0.0003(9)	-0.0093(7)	-0.0048(9)
C4	0.0194(8)	0.0164(10)	0.0164(9)	-0.0017(8)	-0.0013(7)	-0.0045(8)
C55	0.0146(8)	0.0120(10)	0.0182(8)	-0.0029(8)	-0.0025(6)	-0.0032(8)
As7	0.0156(10)	0.0164(9)	0.0162(7)	-0.0059(6)	-0.0045(7)	-0.0006(8)
Cl7	0.023(3)	0.0155(16)	0.0229(16)	-0.0080(13)	-0.0050(16)	0.0008(16)
S7	0.0193(3)	0.0214(3)	0.0165(3)	-0.0077(2)	-0.0016(2)	-0.0007(2)
S24	0.0140(2)	0.0211(3)	0.0164(2)	-0.0033(2)	-0.00059(19)	-0.0026(2)
C41	0.0171(7)	0.0080(9)	0.0163(8)	-0.0015(7)	-0.0021(6)	-0.0022(7)
C75	0.0164(8)	0.0178(10)	0.0225(9)	-0.0047(8)	0.0023(7)	-0.0035(8)
C24	0.0129(9)	0.0202(11)	0.0294(10)	-0.0025(9)	-0.0036(7)	-0.0036(9)
C92	0.0217(9)	0.0213(12)	0.0218(9)	0.0003(9)	-0.0093(7)	-0.0048(9)
C7	0.0194(8)	0.0164(10)	0.0164(9)	-0.0017(8)	-0.0013(7)	-0.0045(8)
C58	0.0146(8)	0.0120(10)	0.0182(8)	-0.0029(8)	-0.0025(6)	-0.0032(8)
As10	0.0163(10)	0.0182(9)	0.0210(7)	-0.0043(6)	-0.0071(7)	-0.0021(8)
Cl10	0.023(3)	0.0177(16)	0.0281(17)	-0.0042(13)	-0.0023(16)	-0.0006(16)
S10	0.0193(3)	0.0214(3)	0.0165(3)	-0.0077(2)	-0.0016(2)	-0.0007(2)
S27	0.0140(2)	0.0211(3)	0.0164(2)	-0.0033(2)	-0.00059(19)	-0.0026(2)
C44	0.0171(7)	0.0080(9)	0.0163(8)	-0.0015(7)	-0.0021(6)	-0.0022(7)
C78	0.0164(8)	0.0178(10)	0.0225(9)	-0.0047(8)	0.0023(7)	-0.0035(8)
C27	0.0129(9)	0.0202(11)	0.0294(10)	-0.0025(9)	-0.0036(7)	-0.0036(9)
C95	0.0217(9)	0.0213(12)	0.0218(9)	0.0003(9)	-0.0093(7)	-0.0048(9)
C10	0.0194(8)	0.0164(10)	0.0164(9)	-0.0017(8)	-0.0013(7)	-0.0045(8)
C61	0.0146(8)	0.0120(10)	0.0182(8)	-0.0029(8)	-0.0025(6)	-0.0032(8)
As17	0.0176(10)	0.0198(9)	0.0189(7)	-0.0072(6)	-0.0067(7)	-0.0026(8)
Cl17	0.018(2)	0.0212(16)	0.0335(17)	-0.0044(13)	-0.0049(16)	-0.0015(16)
S17	0.0193(3)	0.0214(3)	0.0165(3)	-0.0077(2)	-0.0016(2)	-0.0007(2)
S34	0.0140(2)	0.0211(3)	0.0164(2)	-0.0033(2)	-0.00059(19)	-0.0026(2)
C51	0.0171(7)	0.0080(9)	0.0163(8)	-0.0015(7)	-0.0021(6)	-0.0022(7)
C85	0.0164(8)	0.0178(10)	0.0225(9)	-0.0047(8)	0.0023(7)	-0.0035(8)
C34	0.0129(9)	0.0202(11)	0.0294(10)	-0.0025(9)	-0.0036(7)	-0.0036(9)
C102	0.0217(9)	0.0213(12)	0.0218(9)	0.0003(9)	-0.0093(7)	-0.0048(9)
C17	0.0194(8)	0.0164(10)	0.0164(9)	-0.0017(8)	-0.0013(7)	-0.0045(8)
C68	0.0146(8)	0.0120(10)	0.0182(8)	-0.0029(8)	-0.0025(6)	-0.0032(8)
As8	0.0240(9)	0.0188(8)	0.0398(8)	-0.0027(6)	-0.0162(6)	-0.0043(7)
Cl8	0.032(3)	0.0323(19)	0.0131(15)	0.0005(13)	0.0004(16)	0.0027(17)
S8	0.0260(5)	0.0301(5)	0.0478(7)	-0.0262(5)	-0.0152(5)	0.0064(4)
S25	0.0158(4)	0.0341(5)	0.0171(4)	0.0043(3)	-0.0014(3)	0.0001(4)
C42	0.0201(12)	0.0141(14)	0.0317(16)	-0.0086(13)	-0.0073(11)	-0.0021(11)
C76	0.0202(14)	0.0289(19)	0.044(2)	-0.0235(17)	-0.0056(13)	0.0024(14)
C25	0.0160(14)	0.0237(17)	0.0413(19)	-0.0092(14)	-0.0077(12)	-0.0018(13)
C93	0.0246(14)	0.0211(17)	0.0232(15)	0.0003(12)	-0.0072(11)	-0.0075(13)
C8	0.0246(13)	0.0195(18)	0.0169(13)	0.0039(12)	-0.0018(10)	-0.0028(13)
C59	0.0162(12)	0.0175(15)	0.0193(13)	0.0039(11)	-0.0010(9)	-0.0038(11)
As9	0.0162(9)	0.0210(9)	0.0334(7)	-0.0107(6)	-0.0075(6)	-0.0022(7)
Cl9	0.026(2)	0.0370(18)	0.0216(15)	0.0084(13)	-0.0026(15)	0.0014(16)
S9	0.0260(5)	0.0301(5)	0.0478(7)	-0.0262(5)	-0.0152(5)	0.0064(4)
S26	0.0158(4)	0.0341(5)	0.0171(4)	0.0043(3)	-0.0014(3)	0.0001(4)
C43	0.0201(12)	0.0141(14)	0.0317(16)	-0.0086(13)	-0.0073(11)	-0.0021(11)
C77	0.0202(14)	0.0289(19)	0.044(2)	-0.0235(17)	-0.0056(13)	0.0024(14)
C26	0.0160(14)	0.0237(17)	0.0413(19)	-0.0092(14)	-0.0077(12)	-0.0018(13)
C94	0.0246(14)	0.0211(17)	0.0232(15)	0.0003(12)	-0.0072(11)	-0.0075(13)
C9	0.0246(13)	0.0195(18)	0.0169(13)	0.0039(12)	-0.0018(10)	-0.0028(13)
C60	0.0162(12)	0.0175(15)	0.0193(13)	0.0039(11)	-0.0010(9)	-0.0038(11)
As11	0.0170(10)	0.0211(8)	0.0159(6)	-0.0074(5)	-0.0028(6)	-0.0038(7)
Cl11	0.028(3)	0.0331(18)	0.0217(16)	0.0057(13)	-0.0076(16)	-0.0107(17)
S11	0.0260(5)	0.0301(5)	0.0478(7)	-0.0262(5)	-0.0152(5)	0.0064(4)
S28	0.0158(4)	0.0341(5)	0.0171(4)	0.0043(3)	-0.0014(3)	0.0001(4)
C45	0.0201(12)	0.0141(14)	0.0317(16)	-0.0086(13)	-0.0073(11)	-0.0021(11)
C79	0.0202(14)	0.0289(19)	0.044(2)	-0.0235(17)	-0.0056(13)	0.0024(14)
C28	0.0160(14)	0.0237(17)	0.0413(19)	-0.0092(14)	-0.0077(12)	-0.0018(13)
C96	0.0246(14)	0.0211(17)	0.0232(15)	0.0003(12)	-0.0072(11)	-0.0075(13)
C11	0.0246(13)	0.0195(18)	0.0169(13)	0.0039(12)	-0.0018(10)	-0.0028(13)
C62	0.0162(12)	0.0175(15)	0.0193(13)	0.0039(11)	-0.0010(9)	-0.0038(11)
As12	0.0143(10)	0.0168(8)	0.0153(7)	-0.0055(6)	-0.0022(6)	-0.0026(7)
Cl12	0.025(2)	0.0191(16)	0.0203(14)	-0.0012(12)	-0.0032(14)	-0.0013(16)
S12	0.0230(4)	0.0190(4)	0.0210(4)	-0.0104(3)	-0.0075(3)	0.0021(3)
S29	0.0190(4)	0.0203(4)	0.0187(4)	-0.0095(3)	-0.0001(3)	-0.0022(3)
C46	0.0206(12)	0.0162(15)	0.0118(14)	-0.0003(10)	-0.0025(10)	-0.0052(10)
C80	0.0218(14)	0.0245(18)	0.0160(15)	-0.0025(12)	0.0000(11)	0.0010(12)
C29	0.0182(15)	0.0294(19)	0.0209(16)	0.0047(12)	-0.0027(11)	-0.0045(13)
C97	0.0231(15)	0.033(2)	0.0182(15)	0.0002(13)	-0.0077(12)	-0.0115(14)
C12	0.0265(14)	0.0250(18)	0.0153(15)	-0.0075(13)	-0.0020(12)	-0.0086(13)
C63	0.0161(12)	0.0159(15)	0.0135(14)	-0.0018(11)	-0.0008(10)	-0.0053(10)
As13	0.0143(9)	0.0180(9)	0.0137(6)	-0.0065(6)	-0.0017(6)	-0.0031(7)
Cl13	0.023(3)	0.0170(16)	0.0175(17)	-0.0025(13)	-0.0037(17)	-0.0034(17)
S13	0.0193(3)	0.0214(3)	0.0165(3)	-0.0077(2)	-0.0016(2)	-0.0007(2)
S30	0.0140(2)	0.0211(3)	0.0164(2)	-0.0033(2)	-0.00059(19)	-0.0026(2)
C47	0.0171(7)	0.0080(9)	0.0163(8)	-0.0015(7)	-0.0021(6)	-0.0022(7)
C81	0.0164(8)	0.0178(10)	0.0225(9)	-0.0047(8)	0.0023(7)	-0.0035(8)
C30	0.0129(9)	0.0202(11)	0.0294(10)	-0.0025(9)	-0.0036(7)	-0.0036(9)
C98	0.0217(9)	0.0213(12)	0.0218(9)	0.0003(9)	-0.0093(7)	-0.0048(9)
C13	0.0194(8)	0.0164(10)	0.0164(9)	-0.0017(8)	-0.0013(7)	-0.0045(8)
C64	0.0146(8)	0.0120(10)	0.0182(8)	-0.0029(8)	-0.0025(6)	-0.0032(8)
As14	0.0156(10)	0.0163(8)	0.0183(7)	-0.0059(6)	-0.0050(7)	-0.0009(8)
Cl14	0.017(2)	0.0184(16)	0.0144(15)	-0.0026(13)	-0.0066(15)	-0.0008(16)
S14	0.0193(3)	0.0214(3)	0.0165(3)	-0.0077(2)	-0.0016(2)	-0.0007(2)
S31	0.0140(2)	0.0211(3)	0.0164(2)	-0.0033(2)	-0.00059(19)	-0.0026(2)
C48	0.0171(7)	0.0080(9)	0.0163(8)	-0.0015(7)	-0.0021(6)	-0.0022(7)
C82	0.0164(8)	0.0178(10)	0.0225(9)	-0.0047(8)	0.0023(7)	-0.0035(8)
C31	0.0129(9)	0.0202(11)	0.0294(10)	-0.0025(9)	-0.0036(7)	-0.0036(9)
C99	0.0217(9)	0.0213(12)	0.0218(9)	0.0003(9)	-0.0093(7)	-0.0048(9)
C14	0.0194(8)	0.0164(10)	0.0164(9)	-0.0017(8)	-0.0013(7)	-0.0045(8)
C65	0.0146(8)	0.0120(10)	0.0182(8)	-0.0029(8)	-0.0025(6)	-0.0032(8)
As15	0.0224(9)	0.0168(7)	0.0319(7)	-0.0055(5)	-0.0121(6)	-0.0023(6)
Cl15	0.023(2)	0.0256(18)	0.0223(15)	-0.0061(12)	0.0008(15)	0.0025(16)
S15	0.0230(4)	0.0190(4)	0.0210(4)	-0.0104(3)	-0.0075(3)	0.0021(3)
S32	0.0190(4)	0.0203(4)	0.0187(4)	-0.0095(3)	-0.0001(3)	-0.0022(3)
C49	0.0206(12)	0.0162(15)	0.0118(14)	-0.0003(10)	-0.0025(10)	-0.0052(10)
C83	0.0218(14)	0.0245(18)	0.0160(15)	-0.0025(12)	0.0000(11)	0.0010(12)
C32	0.0182(15)	0.0294(19)	0.0209(16)	0.0047(12)	-0.0027(11)	-0.0045(13)
C100	0.0231(15)	0.033(2)	0.0182(15)	0.0002(13)	-0.0077(12)	-0.0115(14)
C15	0.0265(14)	0.0250(18)	0.0153(15)	-0.0075(13)	-0.0020(12)	-0.0086(13)
C66	0.0161(12)	0.0159(15)	0.0135(14)	-0.0018(11)	-0.0008(10)	-0.0053(10)

Basic

Chemical data

Full Name: 2-chloro-benzo-1,3,2-dithiarsole [ Help ]

Formula moiety: C6 H4 As Cl S2 [ Help ]

Structural Formula Sum: C6 H4 As Cl S2 [ Help ]

Formula weight: 250.58 Da [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

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

Space group nb.: 2 [ Help ]

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

Operation code	Operation in algebraic form
1	x, y, z
2	-x, -y, -z

a: 4.8103(2) Å [ Help ]

b: 8.3518(3) Å [ Help ]

c: 11.037(5) Å [ Help ]

α: 70.123(3) ° [ Help ]

β: 81.344(3) ° [ Help ]

γ: 79.003(3) ° [ Help ]

Volume: 407.57(19) Å³ [ Help ]

Z: 2 [ Help ]

Cell measurement temperature: 90(2) K [ Help ]

Cell determination reflection Nb.: 38633 [ Help ]

θ(min) for cell determination: 1.53 ° [ Help ]

θ(max) for cell determination: 27.50 ° [ Help ]

μ: 4.923 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Minimum transmission factor: 0.52 [ Help ]

Maximum transmission factor: 0.61 [ Help ]

Absorption correction remarks: SADABS (Sheldrick, 2008b) [ Help ]

Refinement details

Total nb. of reflections: 1848 [ Help ]

Nb. of observed reflections: 1465 [ Help ]

Intense reflections threshold: >2sigma(I) [ Help ]

Refinement based on: Fsqd [ Help ]

Matrix type used for the least-squares: full [ Help ]

Weighting scheme: calc [ Help ]

Weighting scheme remarks: calc w=1/[σ²(Fo²)+(0.0987P)²+7.5876P] where P=(Fo²+2Fc²)/3 [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Extinction method: none [ Help ]

Nb. of reflections: 1848 [ Help ]

Nb. of parameters: 116 [ Help ]

Number of restraints: 110 [ Help ]

R(all): 0.1259 [ Help ]

R(obs): 0.1033 [ Help ]

wR(all): 0.2647 [ Help ]

wR(obs): 0.2457 [ Help ]

S(all): 1.067 [ Help ]

Restrained S(all): 1.101 [ Help ]

Δ/σ(max): 0.001 [ Help ]

Δ/σ(mean): 0.000 [ Help ]

Δρ(max): 1.815 e_Å^-3 [ Help ]

Δρ(min): -1.549 e_Å^-3 [ Help ]

Δρ(rms): 0.213 e_Å^-3 [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	x	y	z	Uiso/equiv	ADP type	Occupancy	Symmetry multiplicity	Coords from (d)iffraction or (c)alculated	Occ constraints or restraints	Coords restraints or constraints	ADPs constraints or restraints	Disordered cluster	Disordered group
As1	As	0.7782(3)	0.1549(3)	0.8560(2)	0.0292(6)	Uani	0.592(5)	1	d	P	D	U	A	1
Cl1	Cl	0.4247(15)	0.0296(8)	0.8233(5)	0.0695(19)	Uani	0.592(5)	1	d	P	D	U	A	1
S1	S	0.8636(9)	0.3315(6)	0.6614(5)	0.0527(14)	Uani	0.592(5)	1	d	P	D	U	A	1
S2	S	0.5049(12)	0.3543(7)	0.9237(4)	0.0554(14)	Uani	0.592(5)	1	d	P	D	U	A	1
C1	C	0.605(3)	0.510(2)	0.662(2)	0.059(3)	Uiso	0.592(5)	1	d	P	D	U	A	1
C2	C	0.564(4)	0.642(3)	0.542(2)	0.077(4)	Uiso	0.592(5)	1	d	P	D	U	A	1
H2	H	0.6687	0.6347	0.4657	0.093	Uiso	0.592(5)	1	calc	P	R	?	A	1
C3	C	0.361(5)	0.780(3)	0.545(3)	0.087(4)	Uiso	0.592(5)	1	d	P	D	U	A	1
H3	H	0.3305	0.8679	0.4672	0.104	Uiso	0.592(5)	1	calc	P	R	?	A	1
C4	C	0.189(5)	0.798(3)	0.662(2)	0.078(4)	Uiso	0.592(5)	1	d	P	D	U	A	1
H4	H	0.0522	0.8935	0.6615	0.093	Uiso	0.592(5)	1	calc	P	R	?	A	1
C5	C	0.244(4)	0.664(2)	0.774(2)	0.068(4)	Uiso	0.592(5)	1	d	P	D	U	A	1
H5	H	0.1413	0.6686	0.8514	0.081	Uiso	0.592(5)	1	calc	P	R	?	A	1
C6	C	0.448(4)	0.521(2)	0.775(2)	0.058(3)	Uiso	0.592(5)	1	d	P	D	U	A	1
As1'	As	0.7097(6)	0.2047(4)	0.9138(4)	0.0332(10)	Uani	0.408(5)	1	d	P	D	U	A	2
Cl1'	Cl	0.589(2)	0.0349(10)	0.8051(7)	0.059(2)	Uani	0.408(5)	1	d	P	D	U	A	2
S1'	S	0.8655(12)	0.4141(9)	0.7500(8)	0.059(2)	Uani	0.408(5)	1	d	P	D	U	A	2
S2'	S	0.3044(16)	0.3594(10)	0.9419(5)	0.0537(19)	Uani	0.408(5)	1	d	P	D	U	A	2
C1'	C	0.557(5)	0.566(3)	0.721(2)	0.059(3)	Uiso	0.408(5)	1	d	P	D	U	A	2
C2'	C	0.563(6)	0.715(3)	0.609(3)	0.077(4)	Uiso	0.408(5)	1	d	P	D	U	A	2
H2'	H	0.7243	0.7346	0.5510	0.093	Uiso	0.408(5)	1	calc	P	R	?	A	2
C3'	C	0.313(7)	0.828(4)	0.593(3)	0.087(4)	Uiso	0.408(5)	1	d	P	D	U	A	2
H3'	H	0.3087	0.9267	0.5212	0.104	Uiso	0.408(5)	1	calc	P	R	?	A	2
C4'	C	0.050(8)	0.805(3)	0.681(3)	0.078(4)	Uiso	0.408(5)	1	d	P	D	U	A	2
H4'	H	-0.1150	0.8841	0.6667	0.093	Uiso	0.408(5)	1	calc	P	R	?	A	2
C5'	C	0.067(6)	0.658(3)	0.785(2)	0.068(4)	Uiso	0.408(5)	1	d	P	D	U	A	2
H5'	H	-0.0914	0.6363	0.8439	0.081	Uiso	0.408(5)	1	calc	P	R	?	A	2
C6'	C	0.315(6)	0.542(2)	0.8042(19)	0.058(3)	Uiso	0.408(5)	1	d	P	D	U	A	2

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

Atom site label	U11	U22	U33	U23	U13	U12
As1	0.0137(7)	0.0284(9)	0.0334(11)	0.0066(7)	-0.0070(6)	-0.0013(6)
Cl1	0.066(4)	0.088(4)	0.038(3)	0.031(2)	-0.028(3)	-0.053(3)
S1	0.034(2)	0.053(3)	0.050(3)	0.003(2)	0.0249(19)	-0.0144(19)
S2	0.055(3)	0.063(3)	0.0170(18)	0.0086(17)	-0.0028(18)	0.023(2)
As1'	0.0211(12)	0.0287(14)	0.0386(17)	0.0117(12)	-0.0148(11)	-0.0091(10)
Cl1'	0.055(5)	0.062(4)	0.039(4)	0.022(3)	-0.011(3)	-0.026(4)
S1'	0.022(3)	0.040(3)	0.079(4)	0.018(3)	0.017(3)	-0.003(2)
S2'	0.043(4)	0.075(4)	0.017(3)	0.018(3)	-0.003(2)	-0.008(3)

Incommen

Chemical data

Full Name: 2-chloro-benzo-1,3,2-dithiarsole [ Help ]

Formula moiety: C6 H4 As1 Cl1 S2 [ Help ]

Structural Formula Sum: C6 H4 As1 Cl1 S2 [ Help ]

Formula weight: 250.58 Da [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: P-1(αβγ)0 [ Help ]

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

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,-x3,-x4

a: 4.8103(2) Å [ Help ]

b: 8.3518(3) Å [ Help ]

c: 11.0375(5) Å [ Help ]

α: 70.123(3) ° [ Help ]

β: 81.344(3) ° [ Help ]

γ: 79.003(3) ° [ Help ]

Volume: 407.58(3) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

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

Wave vector id	q_x	q_y	q_z
1	0.29482	-0.18747	-0.4715

Z: 2 [ Help ]

Cell determination reflection Nb.: 38670 [ Help ]

θ(min) for cell determination: 1.53 ° [ Help ]

θ(max) for cell determination: 27.50 ° [ Help ]

Cell measurement temperature: 90(2) K [ Help ]

μ: 4.931 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: SADABS (Sheldrick, 2008b) [ Help ]

Minimum transmission factor: 0.54 [ Help ]

Maximum transmission factor: 0.63 [ Help ]

Refinement details

Total nb. of reflections: 16388 [ Help ]

Nb. of observed reflections: 11119 [ Help ]

Intense reflections threshold: I>2σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.045 [ Help ]

wR(obs): 0.105 [ Help ]

R(all): 0.074 [ Help ]

wR(all): 0.116 [ Help ]

S(all): 1.39 [ Help ]

S(obs): 1.49 [ Help ]

Nb. of reflections: 16388 [ Help ]

Nb. of parameters: 811 [ Help ]

Number of constraints: 112 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(I)+0.0016I²) [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Δ/σ(max): 0.022 [ Help ]

Δ/σ(mean): 0.001 [ Help ]

Δρ(max): 0.91 e_Å^-3 [ Help ]

Δρ(min): -0.79 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
As	As	0.75111(3)	0.67480(2)	0.379008(16)	Uani	0.01956(7)	2	1	d	?	?	?
Cl1	Cl	0.49494(9)	0.53037(5)	0.31486(4)	Uani	0.02418(15)	2	1	d	?	?	?
S1	S	0.86376(9)	0.86516(5)	0.19504(4)	Uani	0.02479(17)	2	1	d	?	?	?
S2	S	0.42095(9)	0.85828(5)	0.43158(4)	Uani	0.02098(15)	2	1	d	?	?	?
C1	C	0.5804(3)	1.0314(2)	0.18336(15)	Uani	0.0178(6)	2	1	d	?	?	?
C2	C	0.5511(3)	1.1684(2)	0.07017(16)	Uani	0.0240(6)	2	1	d	?	?	?
C3	C	0.3408(4)	1.3042(2)	0.06181(16)	Uani	0.0252(6)	2	1	d	?	?	?
C4	C	0.1566(3)	1.3049(2)	0.16578(16)	Uani	0.0245(6)	2	1	d	?	?	?
C5	C	0.1804(3)	1.1688(2)	0.27729(15)	Uani	0.0223(6)	2	1	d	?	?	?
C6	C	0.3927(3)	1.03052(20)	0.28721(15)	Uani	0.0186(6)	2	1	d	?	?	?
H5	H	0.05082	1.169202	0.348321	Uiso	0.0267	2	1	d	?	?	?
H2	H	0.677051	1.167864	-0.001827	Uiso	0.0289	2	1	d	?	?	?
H3	H	0.32147	1.39878	-0.015908	Uiso	0.0302	2	1	d	?	?	?
H4	H	0.012204	1.400561	0.159658	Uiso	0.0295	2	1	d	?	?	?

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

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
As	As	0.01599(10)	0.01774(10)	0.02140(10)	-0.00098(7)	-0.00371(7)	-0.00175(7)
Cl1	Cl	0.0284(2)	0.0197(2)	0.0245(2)	-0.00498(17)	0.00018(17)	-0.00753(16)
S1	S	0.0162(2)	0.0222(2)	0.0283(3)	-0.00205(17)	0.00313(18)	-0.0009(2)
S2	S	0.0265(3)	0.0182(2)	0.01627(19)	-0.00173(17)	-0.00121(17)	-0.00423(16)
C1	C	0.0161(8)	0.0170(8)	0.0210(8)	-0.0042(6)	-0.0020(6)	-0.0057(7)
C2	C	0.0233(9)	0.0256(9)	0.0197(9)	-0.0067(7)	0.0004(7)	-0.0023(7)
C3	C	0.0308(10)	0.0208(8)	0.0212(8)	-0.0045(7)	-0.0086(7)	-0.0002(7)
C4	C	0.0258(10)	0.0195(8)	0.0284(9)	0.0023(7)	-0.0092(8)	-0.0079(7)
C5	C	0.0239(10)	0.0237(8)	0.0217(8)	-0.0033(7)	-0.0016(7)	-0.0107(7)
C6	C	0.0206(9)	0.0155(8)	0.0198(8)	-0.0034(6)	-0.0045(7)	-0.0045(6)

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

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

Modulation code	Atom site label	Displacement axis	Wave vector code
Asx1	As	x	1
Asy1	As	y	1
Asz1	As	z	1
Asx2	As	x	2
Asy2	As	y	2
Asz2	As	z	2
Asx3	As	x	3
Asy3	As	y	3
Asz3	As	z	3
Asx4	As	x	4
Asy4	As	y	4
Asz4	As	z	4
Cl1x1	Cl1	x	1
Cl1y1	Cl1	y	1
Cl1z1	Cl1	z	1
Cl1x2	Cl1	x	2
Cl1y2	Cl1	y	2
Cl1z2	Cl1	z	2
Cl1x3	Cl1	x	3
Cl1y3	Cl1	y	3
Cl1z3	Cl1	z	3
Cl1x4	Cl1	x	4
Cl1y4	Cl1	y	4
Cl1z4	Cl1	z	4
S1x1	S1	x	1
S1y1	S1	y	1
S1z1	S1	z	1
S1x2	S1	x	2
S1y2	S1	y	2
S1z2	S1	z	2
S1x3	S1	x	3
S1y3	S1	y	3
S1z3	S1	z	3
S1x4	S1	x	4
S1y4	S1	y	4
S1z4	S1	z	4
S2x1	S2	x	1
S2y1	S2	y	1
S2z1	S2	z	1
S2x2	S2	x	2
S2y2	S2	y	2
S2z2	S2	z	2
S2x3	S2	x	3
S2y3	S2	y	3
S2z3	S2	z	3
S2x4	S2	x	4
S2y4	S2	y	4
S2z4	S2	z	4
C1x1	C1	x	1
C1y1	C1	y	1
C1z1	C1	z	1
C1x2	C1	x	2
C1y2	C1	y	2
C1z2	C1	z	2
C1x3	C1	x	3
C1y3	C1	y	3
C1z3	C1	z	3
C1x4	C1	x	4
C1y4	C1	y	4
C1z4	C1	z	4
C2x1	C2	x	1
C2y1	C2	y	1
C2z1	C2	z	1
C2x2	C2	x	2
C2y2	C2	y	2
C2z2	C2	z	2
C2x3	C2	x	3
C2y3	C2	y	3
C2z3	C2	z	3
C2x4	C2	x	4
C2y4	C2	y	4
C2z4	C2	z	4
C3x1	C3	x	1
C3y1	C3	y	1
C3z1	C3	z	1
C3x2	C3	x	2
C3y2	C3	y	2
C3z2	C3	z	2
C3x3	C3	x	3
C3y3	C3	y	3
C3z3	C3	z	3
C3x4	C3	x	4
C3y4	C3	y	4
C3z4	C3	z	4
C4x1	C4	x	1
C4y1	C4	y	1
C4z1	C4	z	1
C4x2	C4	x	2
C4y2	C4	y	2
C4z2	C4	z	2
C4x3	C4	x	3
C4y3	C4	y	3
C4z3	C4	z	3
C4x4	C4	x	4
C4y4	C4	y	4
C4z4	C4	z	4
C5x1	C5	x	1
C5y1	C5	y	1
C5z1	C5	z	1
C5x2	C5	x	2
C5y2	C5	y	2
C5z2	C5	z	2
C5x3	C5	x	3
C5y3	C5	y	3
C5z3	C5	z	3
C5x4	C5	x	4
C5y4	C5	y	4
C5z4	C5	z	4
C6x1	C6	x	1
C6y1	C6	y	1
C6z1	C6	z	1
C6x2	C6	x	2
C6y2	C6	y	2
C6z2	C6	z	2
C6x3	C6	x	3
C6y3	C6	y	3
C6z3	C6	z	3
C6x4	C6	x	4
C6y4	C6	y	4
C6z4	C6	z	4
H5x1	H5	x	1
H5y1	H5	y	1
H5z1	H5	z	1
H5x2	H5	x	2
H5y2	H5	y	2
H5z2	H5	z	2
H5x3	H5	x	3
H5y3	H5	y	3
H5z3	H5	z	3
H5x4	H5	x	4
H5y4	H5	y	4
H5z4	H5	z	4
H2x1	H2	x	1
H2y1	H2	y	1
H2z1	H2	z	1
H2x2	H2	x	2
H2y2	H2	y	2
H2z2	H2	z	2
H2x3	H2	x	3
H2y3	H2	y	3
H2z3	H2	z	3
H2x4	H2	x	4
H2y4	H2	y	4
H2z4	H2	z	4
H3x1	H3	x	1
H3y1	H3	y	1
H3z1	H3	z	1
H3x2	H3	x	2
H3y2	H3	y	2
H3z2	H3	z	2
H3x3	H3	x	3
H3y3	H3	y	3
H3z3	H3	z	3
H3x4	H3	x	4
H3y4	H3	y	4
H3z4	H3	z	4
H4x1	H4	x	1
H4y1	H4	y	1
H4z1	H4	z	1
H4x2	H4	x	2
H4y2	H4	y	2
H4z2	H4	z	2
H4x3	H4	x	3
H4y3	H4	y	3
H4z3	H4	z	3
H4x4	H4	x	4
H4y4	H4	y	4
H4z4	H4	z	4

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

Modulation code	Cosine coefficient	Sine coefficient
Asx1	-0.01273(5)	-0.04433(5)
Asy1	0.02156(3)	0.03137(3)
Asz1	0.01112(2)	0.04025(2)
Asx2	0.00870(4)	-0.01135(4)
Asy2	-0.00256(3)	0.00153(3)
Asz2	-0.00274(2)	0.00824(2)
Asx3	0.00141(5)	-0.00118(5)
Asy3	-0.00070(3)	-0.00319(3)
Asz3	-0.00167(3)	-0.00087(3)
Asx4	-0.00526(6)	-0.00384(6)
Asy4	0.00065(4)	-0.00029(4)
Asz4	0.00204(3)	0.00206(3)
Cl1x1	0.11812(12)	0.00611(12)
Cl1y1	-0.01044(7)	0.03550(7)
Cl1z1	-0.01767(5)	0.01026(5)
Cl1x2	0.00951(12)	0.01667(12)
Cl1y2	0.00403(7)	0.00071(7)
Cl1z2	-0.00130(5)	0.00144(5)
Cl1x3	0.00243(14)	-0.00611(14)
Cl1y3	-0.00425(8)	-0.00008(8)
Cl1z3	-0.00102(6)	0.00223(6)
Cl1x4	-0.00055(16)	-0.00508(17)
Cl1y4	-0.00086(9)	0.00093(9)
Cl1z4	0.00087(7)	0.00111(7)
S1x1	-0.03343(12)	0.00782(12)
S1y1	0.02616(8)	0.05354(7)
S1z1	-0.00606(6)	0.05919(6)
S1x2	0.00555(11)	0.00399(12)
S1y2	-0.00727(8)	0.00067(8)
S1z2	-0.01425(6)	0.00312(7)
S1x3	0.00337(13)	-0.00344(13)
S1y3	0.00387(9)	0.00080(9)
S1z3	0.00113(7)	-0.00257(7)
S1x4	0.00270(16)	-0.00292(15)
S1y4	-0.00010(11)	0.00135(11)
S1z4	-0.00312(8)	0.00086(8)
S2x1	-0.12980(12)	0.04392(14)
S2y1	0.01285(7)	0.03347(7)
S2z1	0.01429(5)	0.00377(5)
S2x2	-0.02922(13)	-0.00773(13)
S2y2	-0.00112(7)	0.00604(7)
S2z2	0.00020(5)	0.00247(5)
S2x3	0.00399(16)	-0.00240(15)
S2y3	0.00258(8)	0.00292(8)
S2z3	-0.00046(6)	0.00128(6)
S2x4	0.01209(18)	-0.00405(18)
S2y4	0.00062(10)	-0.00104(10)
S2z4	-0.00144(7)	-0.00020(7)
C1x1	-0.0648(4)	0.0337(4)
C1y1	0.0277(3)	0.0305(3)
C1z1	0.02644(20)	0.0275(2)
C1x2	0.0055(4)	-0.0078(4)
C1y2	-0.0023(3)	0.0056(2)
C1z2	-0.0013(2)	0.00845(19)
C1x3	-0.0053(5)	0.0032(5)
C1y3	-0.0012(3)	-0.0021(3)
C1z3	-0.0014(2)	-0.0009(2)
C1x4	-0.0039(6)	0.0018(6)
C1y4	0.0005(4)	-0.0005(4)
C1z4	0.0026(3)	-0.0001(3)
C2x1	-0.0665(5)	0.0755(5)
C2y1	0.0329(3)	0.0371(3)
C2z1	0.0288(2)	0.0301(2)
C2x2	0.0043(5)	0.0004(5)
C2y2	-0.0036(3)	0.0069(3)
C2z2	-0.0040(2)	0.0097(2)
C2x3	-0.0086(5)	0.0014(5)
C2y3	0.0000(3)	-0.0025(3)
C2z3	-0.0013(2)	-0.0010(2)
C2x4	-0.0017(6)	0.0007(6)
C2y4	0.0019(4)	-0.0005(4)
C2z4	0.0028(3)	0.0012(3)
C3x1	-0.0553(5)	0.1151(5)
C3y1	0.0308(3)	0.0261(3)
C3z1	0.0293(2)	-0.0024(2)
C3x2	-0.0008(5)	-0.0065(4)
C3y2	0.0029(3)	0.0061(3)
C3z2	0.0023(2)	0.0052(2)
C3x3	0.0048(6)	0.0098(6)
C3y3	-0.0017(3)	0.0007(3)
C3z3	-0.0012(2)	-0.0016(2)
C3x4	0.0002(6)	0.0009(6)
C3y4	-0.0018(4)	-0.0006(4)
C3z4	-0.0005(3)	-0.0021(3)
C4x1	-0.0363(5)	0.1413(5)
C4y1	0.0266(3)	0.0278(3)
C4z1	0.0016(2)	-0.0191(2)
C4x2	-0.0173(5)	0.0031(5)
C4y2	0.0027(3)	0.0035(3)
C4z2	-0.00039(19)	0.0026(2)
C4x3	0.0047(6)	-0.0103(6)
C4y3	0.0007(3)	-0.0006(3)
C4z3	-0.0020(2)	0.0030(2)
C4x4	0.0020(6)	-0.0063(6)
C4y4	-0.0015(4)	0.0005(4)
C4z4	0.0005(2)	0.0019(3)
C5x1	-0.0647(5)	0.1322(5)
C5y1	0.0253(3)	0.0334(3)
C5z1	-0.0023(2)	-0.0130(2)
C5x2	-0.0235(5)	0.0109(5)
C5y2	0.0032(3)	0.0047(3)
C5z2	-0.00091(19)	0.0036(2)
C5x3	0.0009(6)	-0.0096(6)
C5y3	0.0020(3)	-0.0010(3)
C5z3	-0.0011(2)	0.0032(2)
C5x4	-0.0015(6)	-0.0094(6)
C5y4	-0.0013(4)	0.0005(4)
C5z4	0.0001(3)	0.0011(3)
C6x1	-0.0938(4)	0.0590(5)
C6y1	0.0181(2)	0.0271(3)
C6z1	0.01894(19)	0.0000(2)
C6x2	-0.0167(4)	-0.0126(4)
C6y2	-0.0005(3)	0.0046(2)
C6z2	0.00115(19)	0.00244(18)
C6x3	0.0067(5)	0.0019(5)
C6y3	-0.0008(3)	0.0030(3)
C6z3	-0.0015(2)	0.0004(2)
C6x4	0.0070(6)	0.0010(6)
C6y4	0.0002(4)	-0.0004(3)
C6z4	-0.0012(3)	-0.0010(2)
H5x1	-0.0309	0.1788
H5y1	0.0402	0.039
H5z1	-0.0193	-0.0028
H5x2	-0.0076	0.0329
H5y2	0.0072	0.003
H5z2	0.0027	0.0078
H5x3	-0.0106	-0.0021
H5y3	-0.0016	-0.0026
H5z3	0.0035	0.0027
H5x4	-0.0117	0.0042
H5y4	0.0003	0.0023
H5z4	0.0005	-0.0001
H2x1	-0.0835	0.0839
H2y1	0.0309	0.058
H2z1	0.0128	0.0531
H2x2	-0.0049	0.0051
H2y2	-0.0098	0.0037
H2z2	-0.0145	0.0051
H2x3	-0.0013	-0.0101
H2y3	0.003	-0.0001
H2z3	0.0002	-0.003
H2x4	-0.0027	0
H2y4	-0.0002	0.0024
H2z4	-0.0019	0.0029
H3x1	-0.0503	0.1404
H3y1	0.0353	0.0281
H3z1	0.0332	-0.0016
H3x2	0.0027	-0.0019
H3y2	0.0037	0.0079
H3z2	0.0021	0.0069
H3x3	0.0025	0.0122
H3y3	-0.0017	-0.0003
H3z3	-0.001	-0.0019
H3x4	-0.0001	-0.0019
H3y4	-0.0026	-0.0016
H3z4	-0.0005	-0.0021
H4x1	0.0119	0.1712
H4y1	0.0342	0.0298
H4z1	-0.018	-0.0175
H4x2	-0.0117	0.0174
H4y2	0.0046	0.0029
H4z2	0.0002	0.006
H4x3	-0.0102	-0.0091
H4y3	-0.0014	-0.0006
H4z3	0.0019	0.0047
H4x4	-0.0069	-0.0028
H4y4	0.0001	0.0024
H4z4	0.0018	-0.001

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

Modulation code	Atom site label	Tensor element	Wave vector code
AsU111	As	U11	1
AsU221	As	U22	1
AsU331	As	U33	1
AsU121	As	U12	1
AsU131	As	U13	1
AsU231	As	U23	1
AsU112	As	U11	2
AsU222	As	U22	2
AsU332	As	U33	2
AsU122	As	U12	2
AsU132	As	U13	2
AsU232	As	U23	2
AsU113	As	U11	3
AsU223	As	U22	3
AsU333	As	U33	3
AsU123	As	U12	3
AsU133	As	U13	3
AsU233	As	U23	3
AsU114	As	U11	4
AsU224	As	U22	4
AsU334	As	U33	4
AsU124	As	U12	4
AsU134	As	U13	4
AsU234	As	U23	4
Cl1U111	Cl1	U11	1
Cl1U221	Cl1	U22	1
Cl1U331	Cl1	U33	1
Cl1U121	Cl1	U12	1
Cl1U131	Cl1	U13	1
Cl1U231	Cl1	U23	1
Cl1U112	Cl1	U11	2
Cl1U222	Cl1	U22	2
Cl1U332	Cl1	U33	2
Cl1U122	Cl1	U12	2
Cl1U132	Cl1	U13	2
Cl1U232	Cl1	U23	2
Cl1U113	Cl1	U11	3
Cl1U223	Cl1	U22	3
Cl1U333	Cl1	U33	3
Cl1U123	Cl1	U12	3
Cl1U133	Cl1	U13	3
Cl1U233	Cl1	U23	3
Cl1U114	Cl1	U11	4
Cl1U224	Cl1	U22	4
Cl1U334	Cl1	U33	4
Cl1U124	Cl1	U12	4
Cl1U134	Cl1	U13	4
Cl1U234	Cl1	U23	4
S1U111	S1	U11	1
S1U221	S1	U22	1
S1U331	S1	U33	1
S1U121	S1	U12	1
S1U131	S1	U13	1
S1U231	S1	U23	1
S1U112	S1	U11	2
S1U222	S1	U22	2
S1U332	S1	U33	2
S1U122	S1	U12	2
S1U132	S1	U13	2
S1U232	S1	U23	2
S1U113	S1	U11	3
S1U223	S1	U22	3
S1U333	S1	U33	3
S1U123	S1	U12	3
S1U133	S1	U13	3
S1U233	S1	U23	3
S1U114	S1	U11	4
S1U224	S1	U22	4
S1U334	S1	U33	4
S1U124	S1	U12	4
S1U134	S1	U13	4
S1U234	S1	U23	4
S2U111	S2	U11	1
S2U221	S2	U22	1
S2U331	S2	U33	1
S2U121	S2	U12	1
S2U131	S2	U13	1
S2U231	S2	U23	1
S2U112	S2	U11	2
S2U222	S2	U22	2
S2U332	S2	U33	2
S2U122	S2	U12	2
S2U132	S2	U13	2
S2U232	S2	U23	2
S2U113	S2	U11	3
S2U223	S2	U22	3
S2U333	S2	U33	3
S2U123	S2	U12	3
S2U133	S2	U13	3
S2U233	S2	U23	3
S2U114	S2	U11	4
S2U224	S2	U22	4
S2U334	S2	U33	4
S2U124	S2	U12	4
S2U134	S2	U13	4
S2U234	S2	U23	4
C1U111	C1	U11	1
C1U221	C1	U22	1
C1U331	C1	U33	1
C1U121	C1	U12	1
C1U131	C1	U13	1
C1U231	C1	U23	1
C1U112	C1	U11	2
C1U222	C1	U22	2
C1U332	C1	U33	2
C1U122	C1	U12	2
C1U132	C1	U13	2
C1U232	C1	U23	2
C1U113	C1	U11	3
C1U223	C1	U22	3
C1U333	C1	U33	3
C1U123	C1	U12	3
C1U133	C1	U13	3
C1U233	C1	U23	3
C1U114	C1	U11	4
C1U224	C1	U22	4
C1U334	C1	U33	4
C1U124	C1	U12	4
C1U134	C1	U13	4
C1U234	C1	U23	4
C2U111	C2	U11	1
C2U221	C2	U22	1
C2U331	C2	U33	1
C2U121	C2	U12	1
C2U131	C2	U13	1
C2U231	C2	U23	1
C2U112	C2	U11	2
C2U222	C2	U22	2
C2U332	C2	U33	2
C2U122	C2	U12	2
C2U132	C2	U13	2
C2U232	C2	U23	2
C2U113	C2	U11	3
C2U223	C2	U22	3
C2U333	C2	U33	3
C2U123	C2	U12	3
C2U133	C2	U13	3
C2U233	C2	U23	3
C2U114	C2	U11	4
C2U224	C2	U22	4
C2U334	C2	U33	4
C2U124	C2	U12	4
C2U134	C2	U13	4
C2U234	C2	U23	4
C3U111	C3	U11	1
C3U221	C3	U22	1
C3U331	C3	U33	1
C3U121	C3	U12	1
C3U131	C3	U13	1
C3U231	C3	U23	1
C3U112	C3	U11	2
C3U222	C3	U22	2
C3U332	C3	U33	2
C3U122	C3	U12	2
C3U132	C3	U13	2
C3U232	C3	U23	2
C3U113	C3	U11	3
C3U223	C3	U22	3
C3U333	C3	U33	3
C3U123	C3	U12	3
C3U133	C3	U13	3
C3U233	C3	U23	3
C3U114	C3	U11	4
C3U224	C3	U22	4
C3U334	C3	U33	4
C3U124	C3	U12	4
C3U134	C3	U13	4
C3U234	C3	U23	4
C4U111	C4	U11	1
C4U221	C4	U22	1
C4U331	C4	U33	1
C4U121	C4	U12	1
C4U131	C4	U13	1
C4U231	C4	U23	1
C4U112	C4	U11	2
C4U222	C4	U22	2
C4U332	C4	U33	2
C4U122	C4	U12	2
C4U132	C4	U13	2
C4U232	C4	U23	2
C4U113	C4	U11	3
C4U223	C4	U22	3
C4U333	C4	U33	3
C4U123	C4	U12	3
C4U133	C4	U13	3
C4U233	C4	U23	3
C4U114	C4	U11	4
C4U224	C4	U22	4
C4U334	C4	U33	4
C4U124	C4	U12	4
C4U134	C4	U13	4
C4U234	C4	U23	4
C5U111	C5	U11	1
C5U221	C5	U22	1
C5U331	C5	U33	1
C5U121	C5	U12	1
C5U131	C5	U13	1
C5U231	C5	U23	1
C5U112	C5	U11	2
C5U222	C5	U22	2
C5U332	C5	U33	2
C5U122	C5	U12	2
C5U132	C5	U13	2
C5U232	C5	U23	2
C5U113	C5	U11	3
C5U223	C5	U22	3
C5U333	C5	U33	3
C5U123	C5	U12	3
C5U133	C5	U13	3
C5U233	C5	U23	3
C5U114	C5	U11	4
C5U224	C5	U22	4
C5U334	C5	U33	4
C5U124	C5	U12	4
C5U134	C5	U13	4
C5U234	C5	U23	4
C6U111	C6	U11	1
C6U221	C6	U22	1
C6U331	C6	U33	1
C6U121	C6	U12	1
C6U131	C6	U13	1
C6U231	C6	U23	1
C6U112	C6	U11	2
C6U222	C6	U22	2
C6U332	C6	U33	2
C6U122	C6	U12	2
C6U132	C6	U13	2
C6U232	C6	U23	2
C6U113	C6	U11	3
C6U223	C6	U22	3
C6U333	C6	U33	3
C6U123	C6	U12	3
C6U133	C6	U13	3
C6U233	C6	U23	3
C6U114	C6	U11	4
C6U224	C6	U22	4
C6U334	C6	U33	4
C6U124	C6	U12	4
C6U134	C6	U13	4
C6U234	C6	U23	4

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

Modulation code	Cosine coefficient	Sine coefficient
AsU111	0.00124(11)	0.00062(11)
AsU221	0.00032(11)	0.00147(11)
AsU331	0.00257(12)	0.00033(12)
AsU121	-0.00038(9)	-0.00100(9)
AsU131	-0.00065(9)	-0.00170(9)
AsU231	-0.00070(9)	0.00153(9)
AsU112	0.00096(11)	-0.00059(11)
AsU222	0.00011(11)	-0.00115(12)
AsU332	0.00199(12)	-0.00136(12)
AsU122	-0.00004(9)	0.00054(9)
AsU132	-0.00122(9)	0.00081(9)
AsU232	-0.00063(10)	-0.00038(10)
AsU113	0.00216(12)	-0.00019(12)
AsU223	0.00043(14)	0.00051(14)
AsU333	0.00441(15)	-0.00059(14)
AsU123	-0.00118(11)	-0.00035(10)
AsU133	-0.00227(11)	0.00011(10)
AsU233	0.00128(12)	0.00041(12)
AsU114	0.00029(15)	0.00108(15)
AsU224	-0.00060(17)	0.00132(17)
AsU334	0.00157(17)	0.00211(17)
AsU124	0.00030(13)	-0.00074(13)
AsU134	-0.00054(13)	-0.00153(13)
AsU234	-0.00008(14)	0.00117(15)
Cl1U111	0.0072(3)	0.0048(3)
Cl1U221	0.0019(3)	0.0006(3)
Cl1U331	0.0017(3)	-0.0009(3)
Cl1U121	-0.0009(2)	-0.0017(2)
Cl1U131	0.0028(2)	0.0012(2)
Cl1U231	-0.0028(2)	-0.0009(2)
Cl1U112	-0.0008(4)	-0.0015(3)
Cl1U222	0.0017(3)	0.0016(3)
Cl1U332	-0.0005(3)	-0.0006(3)
Cl1U122	-0.0017(3)	-0.0019(2)
Cl1U132	0.0018(2)	0.0004(2)
Cl1U232	0.0002(2)	0.0012(2)
Cl1U113	0.0016(4)	-0.0061(4)
Cl1U223	0.0004(3)	-0.0010(3)
Cl1U333	-0.0012(3)	-0.0011(3)
Cl1U123	-0.0003(3)	0.0008(3)
Cl1U133	0.0018(3)	-0.0009(3)
Cl1U233	0.0007(3)	0.0009(3)
Cl1U114	0.0037(4)	0.0040(4)
Cl1U224	-0.0012(4)	0.0025(4)
Cl1U334	-0.0012(4)	0.0006(4)
Cl1U124	0.0010(3)	-0.0022(3)
Cl1U134	0.0023(3)	-0.0033(3)
Cl1U234	-0.0005(3)	0.0002(3)
S1U111	0.0001(3)	-0.0031(3)
S1U221	-0.0018(3)	0.0013(3)
S1U331	0.0017(4)	0.0100(4)
S1U121	0.0003(2)	0.0000(2)
S1U131	0.0022(3)	-0.0003(2)
S1U231	-0.0017(3)	0.0046(3)
S1U112	-0.0006(3)	0.0003(3)
S1U222	0.0032(3)	-0.0037(4)
S1U332	0.0035(3)	0.0007(4)
S1U122	-0.0005(2)	0.0002(2)
S1U132	0.0000(2)	0.0019(3)
S1U232	0.0018(3)	-0.0033(3)
S1U113	-0.0005(3)	0.0003(3)
S1U223	0.0013(4)	0.0018(4)
S1U333	0.0030(4)	0.0116(5)
S1U123	-0.0002(3)	0.0004(3)
S1U133	0.0000(3)	0.0010(3)
S1U233	0.0006(3)	0.0047(3)
S1U114	-0.0001(4)	-0.0022(4)
S1U224	-0.0038(5)	-0.0017(5)
S1U334	-0.0090(5)	0.0014(5)
S1U124	-0.0002(3)	0.0008(3)
S1U134	-0.0010(3)	0.0003(3)
S1U234	-0.0035(4)	-0.0005(4)
S2U111	0.0032(3)	0.0067(4)
S2U221	0.0018(3)	-0.0003(3)
S2U331	0.0022(3)	0.0002(3)
S2U121	-0.0016(2)	-0.0005(3)
S2U131	0.0009(2)	-0.0023(3)
S2U231	-0.0011(2)	-0.0002(2)
S2U112	-0.0092(4)	0.0063(4)
S2U222	0.0021(3)	-0.0015(3)
S2U332	0.0004(3)	0.0005(3)
S2U122	0.0000(3)	0.0017(3)
S2U132	0.0020(2)	-0.0019(3)
S2U232	0.0001(2)	-0.0006(2)
S2U113	-0.0085(4)	0.0001(4)
S2U223	-0.0003(3)	-0.0014(3)
S2U333	-0.0012(3)	-0.0007(3)
S2U123	-0.0008(3)	0.0022(3)
S2U133	0.0005(3)	0.0007(3)
S2U233	0.0004(3)	-0.0007(3)
S2U114	-0.0019(5)	-0.0082(5)
S2U224	0.0002(4)	-0.0030(4)
S2U334	-0.0008(4)	-0.0013(3)
S2U124	0.0003(3)	0.0004(3)
S2U134	0.0001(3)	0.0031(3)
S2U234	-0.0002(3)	-0.0006(3)
C1U111	0.0000(11)	0.0026(11)
C1U221	0.0010(10)	-0.0010(11)
C1U331	0.0013(11)	0.0023(12)
C1U121	0.0010(9)	0.0010(9)
C1U131	0.0016(9)	-0.0033(9)
C1U231	-0.0009(9)	0.0016(9)
C1U112	0.0013(11)	0.0016(11)
C1U222	-0.0002(11)	-0.0010(11)
C1U332	-0.0032(12)	-0.0027(11)
C1U122	0.0022(9)	0.0008(9)
C1U132	0.0017(9)	0.0016(9)
C1U232	0.0004(10)	-0.0010(9)
C1U113	-0.0016(12)	-0.0009(13)
C1U223	0.0010(13)	-0.0004(13)
C1U333	0.0031(14)	-0.0019(13)
C1U123	-0.0001(10)	0.0004(10)
C1U133	-0.0010(10)	0.0016(10)
C1U233	0.0018(11)	0.0000(11)
C1U114	-0.0012(15)	0.0017(15)
C1U224	0.0015(16)	0.0009(16)
C1U334	0.0041(16)	0.0019(16)
C1U124	0.0005(12)	0.0001(13)
C1U134	-0.0019(12)	-0.0004(13)
C1U234	-0.0007(13)	0.0014(14)
C2U111	0.0006(13)	0.0036(13)
C2U221	0.0011(12)	-0.0011(13)
C2U331	0.0021(12)	0.0035(13)
C2U121	0.0020(10)	-0.0014(10)
C2U131	0.0028(10)	0.0009(10)
C2U231	0.0010(10)	0.0005(10)
C2U112	0.0016(13)	0.0025(14)
C2U222	-0.0011(13)	-0.0042(13)
C2U332	-0.0004(13)	-0.0022(12)
C2U122	0.0027(11)	0.0016(11)
C2U132	0.0029(11)	0.0020(10)
C2U232	0.0001(10)	-0.0033(10)
C2U113	0.0010(15)	0.0008(15)
C2U223	-0.0010(16)	-0.0018(16)
C2U333	0.0050(15)	-0.0016(14)
C2U123	0.0023(12)	-0.0018(12)
C2U133	-0.0002(12)	0.0015(11)
C2U233	0.0025(12)	-0.0016(12)
C2U114	-0.0008(17)	0.0031(17)
C2U224	0.0002(18)	0.0008(19)
C2U334	0.0000(16)	0.0047(16)
C2U124	0.0011(14)	-0.0023(14)
C2U134	0.0033(13)	-0.0004(14)
C2U234	0.0011(15)	0.0004(15)
C3U111	0.0043(15)	0.0043(13)
C3U221	0.0011(12)	0.0012(12)
C3U331	0.0027(11)	-0.0024(12)
C3U121	0.0013(10)	-0.0034(10)
C3U131	-0.0011(10)	-0.0014(10)
C3U231	-0.0033(9)	-0.0010(10)
C3U112	0.0041(17)	-0.0020(14)
C3U222	-0.0012(13)	-0.0013(12)
C3U332	-0.0049(13)	0.0005(11)
C3U122	0.0028(12)	-0.0010(10)
C3U132	0.0035(12)	0.0007(10)
C3U232	-0.0033(10)	-0.0008(10)
C3U113	-0.0009(18)	-0.0021(17)
C3U223	-0.0004(15)	-0.0013(14)
C3U333	-0.0012(14)	-0.0001(14)
C3U123	0.0009(13)	-0.0009(13)
C3U133	0.0005(13)	0.0000(12)
C3U233	-0.0021(12)	-0.0009(12)
C3U114	0.0095(19)	-0.0026(19)
C3U224	-0.0012(18)	0.0012(18)
C3U334	0.0042(16)	-0.0013(16)
C3U124	-0.0007(15)	-0.0018(15)
C3U134	-0.0063(15)	0.0024(14)
C3U234	0.0029(15)	-0.0005(14)
C4U111	0.0014(14)	0.0060(14)
C4U221	0.0028(12)	-0.0024(12)
C4U331	-0.0001(12)	-0.0021(13)
C4U121	0.0014(10)	-0.0012(10)
C4U131	-0.0015(10)	-0.0008(11)
C4U231	-0.0020(10)	0.0003(10)
C4U112	0.0010(14)	0.0025(17)
C4U222	0.0009(12)	-0.0023(13)
C4U332	0.0001(12)	0.0000(13)
C4U122	0.0022(10)	-0.0022(11)
C4U132	0.0007(10)	-0.0016(12)
C4U232	-0.0017(10)	0.0023(11)
C4U113	-0.0016(17)	0.0072(18)
C4U223	-0.0012(14)	-0.0031(14)
C4U333	-0.0024(14)	0.0002(14)
C4U123	-0.0005(12)	0.0000(12)
C4U133	0.0011(13)	-0.0013(13)
C4U233	0.0016(12)	-0.0014(12)
C4U114	-0.0106(19)	-0.0057(18)
C4U224	-0.0010(17)	-0.0025(17)
C4U334	-0.0034(17)	-0.0026(16)
C4U124	0.0011(14)	-0.0021(14)
C4U134	0.0051(14)	0.0031(14)
C4U234	0.0010(15)	0.0027(14)
C5U111	0.0037(14)	0.0048(14)
C5U221	0.0022(12)	-0.0014(12)
C5U331	0.0035(12)	-0.0029(11)
C5U121	-0.0001(10)	0.0018(10)
C5U131	0.0012(10)	-0.0015(10)
C5U231	-0.0020(10)	0.0028(10)
C5U112	0.0011(14)	0.0090(17)
C5U222	-0.0011(12)	-0.0034(13)
C5U332	0.0012(11)	0.0001(12)
C5U122	0.0025(10)	-0.0012(12)
C5U132	0.0004(10)	-0.0028(11)
C5U232	-0.0008(10)	0.0029(11)
C5U113	0.0009(16)	0.0059(17)
C5U223	-0.0040(14)	-0.0011(15)
C5U333	-0.0016(12)	0.0018(13)
C5U123	-0.0010(12)	0.0007(13)
C5U133	0.0014(12)	0.0001(12)
C5U233	0.0023(12)	-0.0012(12)
C5U114	-0.0083(18)	-0.0016(18)
C5U224	-0.0040(17)	0.0005(17)
C5U334	-0.0021(15)	0.0001(15)
C5U124	-0.0037(14)	0.0025(14)
C5U134	0.0023(14)	0.0000(13)
C5U234	0.0044(14)	0.0000(14)
C6U111	0.0032(11)	0.0051(13)
C6U221	0.0011(10)	-0.0008(11)
C6U331	-0.0006(10)	0.0040(11)
C6U121	0.0005(9)	0.0008(9)
C6U131	-0.0009(9)	-0.0024(10)
C6U231	-0.0014(9)	-0.0014(9)
C6U112	-0.0035(13)	0.0027(13)
C6U222	0.0004(11)	-0.0015(11)
C6U332	-0.0031(11)	0.0014(11)
C6U122	0.0009(10)	-0.0007(9)
C6U132	0.0030(10)	-0.0011(9)
C6U232	0.0003(9)	0.0001(9)
C6U113	-0.0061(15)	-0.0033(14)
C6U223	0.0009(13)	-0.0004(13)
C6U333	-0.0001(12)	-0.0012(12)
C6U123	0.0021(11)	0.0014(11)
C6U133	0.0001(11)	0.0010(11)
C6U233	-0.0010(11)	0.0010(11)
C6U114	-0.0003(17)	-0.0076(17)
C6U224	0.0011(16)	-0.0002(16)
C6U334	0.0031(15)	-0.0006(15)
C6U124	0.0019(13)	0.0006(13)
C6U134	-0.0007(13)	0.0031(13)
C6U234	-0.0013(13)	-0.0024(13)

C₆H₄S₂AsCl: description and interpretation of an incommensurately modulated molecular crystal structure

Bakus II, Ronald C.; Atwood, David A.; Parkin, Sean; Brock, Carolyn P.; Petricek, Vaclav

Acta Crystallographica, Section B 69 496-508 (2013)

https://doi.org/10.1107/S205251921301782X

Download CIF

Open in JSmol

ApproxI

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

ApproxII

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

Basic

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

Incommen

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

C6H4S2AsCl: description and interpretation of an incommensurately modulated molecular crystal structure

Bakus II, Ronald C.; Atwood, David A.; Parkin, Sean; Brock, Carolyn P.; Petricek, Vaclav

Acta Crystallographica, Section B 69 496-508 (2013)

https://doi.org/10.1107/S205251921301782X

Download CIF

Open in JSmol

ApproxI

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

ApproxII

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

Basic

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

Incommen

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

C₆H₄S₂AsCl: description and interpretation of an incommensurately modulated molecular crystal structure