B-IncStrDB

Deciphering unusually large modulations in two related organic hydroxy channel structures

Authors:

van der Lee, Arie; Stroia, Ioan; Huang, Li-Bo; Licsandru, Erol; Kocsis, Istvan; Deleanu, Mihail; Hubschle, Christian; Barboiu, Mihail; Perez, Olivier

Journal:

Acta Crystallographica Section B 82 375-390 (2026)

DOI:

https://doi.org/10.1107/S2052520626004932

B-IncStrDB ID: wB4rflxhWfA Entry date: 2026-05-29 Last revision: 2026-10-21

1

Chemical data

Structural Formula Sum: C8 O4 N4 H14 [ Help ]

Formula weight: 246.4 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: C2(α0γ)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
3	x1+1/2,x2+1/2,x3,x4
4	-x1+1/2,x2+1/2,-x3,-x4

a: 11.5160(11) Å [ Help ]

b: 4.6189(10) Å [ Help ]

c: 26.775(2) Å [ Help ]

α: 90 ° [ Help ]

β: 91.410(7) ° [ Help ]

γ: 90 ° [ Help ]

Volume: 1423.8(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	0.225300	0.000000	0.504400

Z: 4 [ Help ]

Cell measurement temperature: 176 K [ Help ]

μ: 0.082 mm^-1 [ Help ]

Refinement details

Total nb. of reflections: 18579 [ Help ]

Nb. of observed reflections: 10348 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0530 [ Help ]

wR(obs): 0.0743 [ Help ]

R(all): 0.1012 [ Help ]

wR(all): 0.1015 [ Help ]

S(all): 1.2122 [ Help ]

S(obs): 1.1854 [ Help ]

Nb. of reflections: 18579 [ Help ]

Nb. of parameters: 557 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 36 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: calc w=1/[σ²(Fo)+(0.04P)²+0.0000P] where P=Fo [ Help ]

Refinement of hydrogen atoms: mixed [ Help ]

Δ/σ(max): 0.0103 [ Help ]

Δ/σ(mean): 0.0004 [ Help ]

Δρ(max): 0.27 e_Å^-3 [ Help ]

Δρ(min): -0.23 e_Å^-3 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 5400(1900) [ Help ]

Absolute structure remarks: 7106 of Friedel pairs used in the refinement [ 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
O-2	O	0.37529(8)	0.4856(3)	0.54238(4)	Uani	0.0246(3)	4	1	d	.	.	.
O-1	O	0.43274(7)	1.138389	0.66922(3)	Uani	0.0261(3)	4	1	d	.	.	.
O-3	O	0.10824(9)	0.8957(3)	0.55738(4)	Uani	0.0362(4)	4	1	d	.	.	.
N-2	N	0.35865(9)	0.7167(3)	0.63832(4)	Uani	0.0229(3)	4	1	d	.	.	.
N-1	N	0.47967(9)	0.7107(3)	0.70621(4)	Uani	0.0250(3)	4	1	d	.	.	.
C-9	C	0.42481(10)	0.8716(3)	0.67121(4)	Uani	0.0179(4)	4	1	d	.	.	.
C-4	C	0.38924(15)	0.7143(5)	0.86480(6)	Uani	0.0460(6)	4	1	d	.	.	.
C-6	C	0.53377(12)	0.7251(4)	0.79487(5)	Uani	0.0328(5)	4	1	d	.	.	.
C-5	C	0.41548(14)	0.8180(4)	0.81251(6)	Uani	0.0391(5)	4	1	d	.	.	.
C-12	C	0.17246(11)	0.7397(4)	0.59452(5)	Uani	0.0244(4)	4	1	d	.	.	.
C-10	C	0.29710(11)	0.8484(3)	0.59602(5)	Uani	0.0200(4)	4	1	d	.	.	.
C-3	C	0.27028(15)	0.7982(5)	0.88244(6)	Uani	0.0484(6)	4	1	d	.	.	.
C-7	C	0.56280(12)	0.8274(4)	0.74280(5)	Uani	0.0273(4)	4	1	d	.	.	.
C-8	C	0.68519(13)	0.7465(4)	0.72892(6)	Uani	0.0426(6)	4	1	d	.	.	.
C-2	C	0.24440(17)	0.6991(5)	0.93420(6)	Uani	0.0631(8)	4	1	d	.	.	.
C-1	C	0.12493(18)	0.7803(6)	0.95160(7)	Uani	0.0769(9)	4	1	d	.	.	.
C-11	C	0.36089(11)	0.7906(3)	0.54838(5)	Uani	0.0215(4)	4	1	d	.	.	.
H1o2	H	0.3777(14)	0.451(4)	0.5169(6)	Uiso	0.0296	4	1	d	.	.	.
H1o3	H	0.0507(17)	0.889(5)	0.5558(7)	Uiso	0.0434	4	1	d	.	.	.
H1C-4	H	0.397764	0.507759	0.866435	Uiso	0.0552	4	1	d	.	.	.
H2C-4	H	0.447399	0.786403	0.887897	Uiso	0.0552	4	1	d	.	.	.
H1C-6	H	0.539803	0.517967	0.796434	Uiso	0.0393	4	1	d	.	.	.
H2C-6	H	0.592624	0.79044	0.818251	Uiso	0.0393	4	1	d	.	.	.
H1C-5	H	0.409678	1.025209	0.811194	Uiso	0.047	4	1	d	.	.	.
H2C-5	H	0.356502	0.748997	0.78951	Uiso	0.047	4	1	d	.	.	.
H1C-12	H	0.171501	0.537195	0.586439	Uiso	0.0293	4	1	d	.	.	.
H2C-12	H	0.138495	0.770064	0.626486	Uiso	0.0293	4	1	d	.	.	.
H1C-10	H	0.294477	1.055075	0.599563	Uiso	0.024	4	1	d	.	.	.
H1C-3	H	0.261381	1.004588	0.880389	Uiso	0.0581	4	1	d	.	.	.
H2C-3	H	0.212093	0.724909	0.859471	Uiso	0.0581	4	1	d	.	.	.
H1C-7	H	0.557998	1.03492	0.742781	Uiso	0.0328	4	1	d	.	.	.
H1C-8	H	0.738909	0.821853	0.753428	Uiso	0.0512	4	1	d	.	.	.
H2C-8	H	0.692283	0.539719	0.727571	Uiso	0.0512	4	1	d	.	.	.
H3C-8	H	0.70177	0.82678	0.696966	Uiso	0.0512	4	1	d	.	.	.
H1C-2	H	0.302087	0.774226	0.957221	Uiso	0.0757	4	1	d	.	.	.
H2C-2	H	0.254092	0.492964	0.936347	Uiso	0.0757	4	1	d	.	.	.
H1C-1	H	0.114563	0.708551	0.984722	Uiso	0.0923	4	1	d	.	.	.
H2C-1	H	0.11735	0.986615	0.951464	Uiso	0.0923	4	1	d	.	.	.
H3C-1	H	0.067186	0.697233	0.929656	Uiso	0.0923	4	1	d	.	.	.
H1C-11	H	0.316701	0.866421	0.520462	Uiso	0.0258	4	1	d	.	.	.
H2C-11	H	0.435728	0.882034	0.550217	Uiso	0.0258	4	1	d	.	.	.
H1N-1	H	0.464742	0.526157	0.707087	Uiso	0.03	4	1	d	.	.	.
H1N-2	H	0.352728	0.530649	0.642681	Uiso	0.0275	4	1	d	.	.	.

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

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
O-2	O	0.0261(5)	0.0232(5)	0.0247(5)	0.0024(4)	0.0019(4)	-0.0026(5)
O-1	O	0.0306(5)	0.0132(5)	0.0339(6)	-0.0003(4)	-0.0088(4)	0.0009(4)
O-3	O	0.0198(5)	0.0492(7)	0.0392(7)	0.0052(5)	-0.0076(5)	0.0101(5)
N-2	N	0.0288(6)	0.0125(6)	0.0268(6)	0.0003(4)	-0.0091(5)	0.0021(5)
N-1	N	0.0333(6)	0.0145(6)	0.0265(6)	-0.0025(5)	-0.0100(5)	0.0006(5)
C-9	C	0.0177(6)	0.0171(8)	0.0189(7)	0.0014(5)	0.0020(5)	0.0007(5)
C-4	C	0.0556(11)	0.0488(11)	0.0336(8)	-0.0002(8)	-0.0006(7)	-0.0023(8)
C-6	C	0.0379(9)	0.0306(9)	0.0293(7)	0.0000(6)	-0.0117(6)	-0.0019(6)
C-5	C	0.0447(10)	0.0380(9)	0.0345(8)	-0.0007(7)	-0.0048(7)	-0.0021(7)
C-12	C	0.0211(7)	0.0269(8)	0.0253(7)	0.0033(5)	0.0004(5)	0.0028(6)
C-10	C	0.0234(7)	0.0129(7)	0.0233(7)	0.0017(5)	-0.0053(5)	0.0015(5)
C-3	C	0.0537(12)	0.0522(11)	0.0395(9)	-0.0021(8)	0.0011(8)	-0.0057(8)
C-7	C	0.0313(8)	0.0195(7)	0.0307(8)	-0.0033(6)	-0.0107(6)	-0.0006(6)
C-8	C	0.0330(9)	0.0499(11)	0.0448(10)	-0.0067(7)	-0.0053(7)	0.0030(8)
C-2	C	0.0708(14)	0.0729(15)	0.0462(10)	0.0041(12)	0.0126(10)	0.0008(11)
C-1	C	0.0728(16)	0.0987(19)	0.0601(12)	-0.0054(13)	0.0193(11)	-0.0058(13)
C-11	C	0.0162(6)	0.0197(7)	0.0284(7)	-0.0004(5)	-0.0028(5)	0.0042(5)

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

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

Modulation code	Atom site label	Displacement axis	Wave vector code
O-2_x_1	O-2	x	1
O-2_y_1	O-2	y	1
O-2_z_1	O-2	z	1
O-2_x_2	O-2	x	2
O-2_y_2	O-2	y	2
O-2_z_2	O-2	z	2
O-2_x_3	O-2	x	3
O-2_y_3	O-2	y	3
O-2_z_3	O-2	z	3
O-1_x_1	O-1	x	1
O-1_y_1	O-1	y	1
O-1_z_1	O-1	z	1
O-1_x_2	O-1	x	2
O-1_y_2	O-1	y	2
O-1_z_2	O-1	z	2
O-1_x_3	O-1	x	3
O-1_y_3	O-1	y	3
O-1_z_3	O-1	z	3
O-3_x_1	O-3	x	1
O-3_y_1	O-3	y	1
O-3_z_1	O-3	z	1
O-3_x_2	O-3	x	2
O-3_y_2	O-3	y	2
O-3_z_2	O-3	z	2
O-3_x_3	O-3	x	3
O-3_y_3	O-3	y	3
O-3_z_3	O-3	z	3
N-2_x_1	N-2	x	1
N-2_y_1	N-2	y	1
N-2_z_1	N-2	z	1
N-2_x_2	N-2	x	2
N-2_y_2	N-2	y	2
N-2_z_2	N-2	z	2
N-2_x_3	N-2	x	3
N-2_y_3	N-2	y	3
N-2_z_3	N-2	z	3
N-1_x_1	N-1	x	1
N-1_y_1	N-1	y	1
N-1_z_1	N-1	z	1
N-1_x_2	N-1	x	2
N-1_y_2	N-1	y	2
N-1_z_2	N-1	z	2
N-1_x_3	N-1	x	3
N-1_y_3	N-1	y	3
N-1_z_3	N-1	z	3
C-9_x_1	C-9	x	1
C-9_y_1	C-9	y	1
C-9_z_1	C-9	z	1
C-9_x_2	C-9	x	2
C-9_y_2	C-9	y	2
C-9_z_2	C-9	z	2
C-9_x_3	C-9	x	3
C-9_y_3	C-9	y	3
C-9_z_3	C-9	z	3
C-4_x_1	C-4	x	1
C-4_y_1	C-4	y	1
C-4_z_1	C-4	z	1
C-4_x_2	C-4	x	2
C-4_y_2	C-4	y	2
C-4_z_2	C-4	z	2
C-4_x_3	C-4	x	3
C-4_y_3	C-4	y	3
C-4_z_3	C-4	z	3
C-6_x_1	C-6	x	1
C-6_y_1	C-6	y	1
C-6_z_1	C-6	z	1
C-6_x_2	C-6	x	2
C-6_y_2	C-6	y	2
C-6_z_2	C-6	z	2
C-6_x_3	C-6	x	3
C-6_y_3	C-6	y	3
C-6_z_3	C-6	z	3
C-5_x_1	C-5	x	1
C-5_y_1	C-5	y	1
C-5_z_1	C-5	z	1
C-5_x_2	C-5	x	2
C-5_y_2	C-5	y	2
C-5_z_2	C-5	z	2
C-5_x_3	C-5	x	3
C-5_y_3	C-5	y	3
C-5_z_3	C-5	z	3
C-12_x_1	C-12	x	1
C-12_y_1	C-12	y	1
C-12_z_1	C-12	z	1
C-12_x_2	C-12	x	2
C-12_y_2	C-12	y	2
C-12_z_2	C-12	z	2
C-12_x_3	C-12	x	3
C-12_y_3	C-12	y	3
C-12_z_3	C-12	z	3
C-10_x_1	C-10	x	1
C-10_y_1	C-10	y	1
C-10_z_1	C-10	z	1
C-10_x_2	C-10	x	2
C-10_y_2	C-10	y	2
C-10_z_2	C-10	z	2
C-10_x_3	C-10	x	3
C-10_y_3	C-10	y	3
C-10_z_3	C-10	z	3
C-3_x_1	C-3	x	1
C-3_y_1	C-3	y	1
C-3_z_1	C-3	z	1
C-3_x_2	C-3	x	2
C-3_y_2	C-3	y	2
C-3_z_2	C-3	z	2
C-3_x_3	C-3	x	3
C-3_y_3	C-3	y	3
C-3_z_3	C-3	z	3
C-7_x_1	C-7	x	1
C-7_y_1	C-7	y	1
C-7_z_1	C-7	z	1
C-7_x_2	C-7	x	2
C-7_y_2	C-7	y	2
C-7_z_2	C-7	z	2
C-7_x_3	C-7	x	3
C-7_y_3	C-7	y	3
C-7_z_3	C-7	z	3
C-8_x_1	C-8	x	1
C-8_y_1	C-8	y	1
C-8_z_1	C-8	z	1
C-8_x_2	C-8	x	2
C-8_y_2	C-8	y	2
C-8_z_2	C-8	z	2
C-8_x_3	C-8	x	3
C-8_y_3	C-8	y	3
C-8_z_3	C-8	z	3
C-2_x_1	C-2	x	1
C-2_y_1	C-2	y	1
C-2_z_1	C-2	z	1
C-2_x_2	C-2	x	2
C-2_y_2	C-2	y	2
C-2_z_2	C-2	z	2
C-2_x_3	C-2	x	3
C-2_y_3	C-2	y	3
C-2_z_3	C-2	z	3
C-1_x_1	C-1	x	1
C-1_y_1	C-1	y	1
C-1_z_1	C-1	z	1
C-1_x_2	C-1	x	2
C-1_y_2	C-1	y	2
C-1_z_2	C-1	z	2
C-1_x_3	C-1	x	3
C-1_y_3	C-1	y	3
C-1_z_3	C-1	z	3
C-11_x_1	C-11	x	1
C-11_y_1	C-11	y	1
C-11_z_1	C-11	z	1
C-11_x_2	C-11	x	2
C-11_y_2	C-11	y	2
C-11_z_2	C-11	z	2
C-11_x_3	C-11	x	3
C-11_y_3	C-11	y	3
C-11_z_3	C-11	z	3
H1o2_x_1	H1o2	x	1
H1o2_y_1	H1o2	y	1
H1o2_z_1	H1o2	z	1
H1o2_x_2	H1o2	x	2
H1o2_y_2	H1o2	y	2
H1o2_z_2	H1o2	z	2
H1o2_x_3	H1o2	x	3
H1o2_y_3	H1o2	y	3
H1o2_z_3	H1o2	z	3
H1o3_x_1	H1o3	x	1
H1o3_y_1	H1o3	y	1
H1o3_z_1	H1o3	z	1
H1o3_x_2	H1o3	x	2
H1o3_y_2	H1o3	y	2
H1o3_z_2	H1o3	z	2
H1o3_x_3	H1o3	x	3
H1o3_y_3	H1o3	y	3
H1o3_z_3	H1o3	z	3
H1C-4_x_1	H1C-4	x	1
H1C-4_y_1	H1C-4	y	1
H1C-4_z_1	H1C-4	z	1
H1C-4_x_2	H1C-4	x	2
H1C-4_y_2	H1C-4	y	2
H1C-4_z_2	H1C-4	z	2
H2C-4_x_1	H2C-4	x	1
H2C-4_y_1	H2C-4	y	1
H2C-4_z_1	H2C-4	z	1
H2C-4_x_2	H2C-4	x	2
H2C-4_y_2	H2C-4	y	2
H2C-4_z_2	H2C-4	z	2
H1C-6_x_1	H1C-6	x	1
H1C-6_y_1	H1C-6	y	1
H1C-6_z_1	H1C-6	z	1
H1C-6_x_2	H1C-6	x	2
H1C-6_y_2	H1C-6	y	2
H1C-6_z_2	H1C-6	z	2
H2C-6_x_1	H2C-6	x	1
H2C-6_y_1	H2C-6	y	1
H2C-6_z_1	H2C-6	z	1
H2C-6_x_2	H2C-6	x	2
H2C-6_y_2	H2C-6	y	2
H2C-6_z_2	H2C-6	z	2
H1C-5_x_1	H1C-5	x	1
H1C-5_y_1	H1C-5	y	1
H1C-5_z_1	H1C-5	z	1
H1C-5_x_2	H1C-5	x	2
H1C-5_y_2	H1C-5	y	2
H1C-5_z_2	H1C-5	z	2
H2C-5_x_1	H2C-5	x	1
H2C-5_y_1	H2C-5	y	1
H2C-5_z_1	H2C-5	z	1
H2C-5_x_2	H2C-5	x	2
H2C-5_y_2	H2C-5	y	2
H2C-5_z_2	H2C-5	z	2
H1C-12_x_1	H1C-12	x	1
H1C-12_y_1	H1C-12	y	1
H1C-12_z_1	H1C-12	z	1
H1C-12_x_2	H1C-12	x	2
H1C-12_y_2	H1C-12	y	2
H1C-12_z_2	H1C-12	z	2
H2C-12_x_1	H2C-12	x	1
H2C-12_y_1	H2C-12	y	1
H2C-12_z_1	H2C-12	z	1
H2C-12_x_2	H2C-12	x	2
H2C-12_y_2	H2C-12	y	2
H2C-12_z_2	H2C-12	z	2
H1C-10_x_1	H1C-10	x	1
H1C-10_y_1	H1C-10	y	1
H1C-10_z_1	H1C-10	z	1
H1C-10_x_2	H1C-10	x	2
H1C-10_y_2	H1C-10	y	2
H1C-10_z_2	H1C-10	z	2
H1C-3_x_1	H1C-3	x	1
H1C-3_y_1	H1C-3	y	1
H1C-3_z_1	H1C-3	z	1
H1C-3_x_2	H1C-3	x	2
H1C-3_y_2	H1C-3	y	2
H1C-3_z_2	H1C-3	z	2
H2C-3_x_1	H2C-3	x	1
H2C-3_y_1	H2C-3	y	1
H2C-3_z_1	H2C-3	z	1
H2C-3_x_2	H2C-3	x	2
H2C-3_y_2	H2C-3	y	2
H2C-3_z_2	H2C-3	z	2
H1C-7_x_1	H1C-7	x	1
H1C-7_y_1	H1C-7	y	1
H1C-7_z_1	H1C-7	z	1
H1C-7_x_2	H1C-7	x	2
H1C-7_y_2	H1C-7	y	2
H1C-7_z_2	H1C-7	z	2
H1C-8_x_1	H1C-8	x	1
H1C-8_y_1	H1C-8	y	1
H1C-8_z_1	H1C-8	z	1
H1C-8_x_2	H1C-8	x	2
H1C-8_y_2	H1C-8	y	2
H1C-8_z_2	H1C-8	z	2
H2C-8_x_1	H2C-8	x	1
H2C-8_y_1	H2C-8	y	1
H2C-8_z_1	H2C-8	z	1
H2C-8_x_2	H2C-8	x	2
H2C-8_y_2	H2C-8	y	2
H2C-8_z_2	H2C-8	z	2
H3C-8_x_1	H3C-8	x	1
H3C-8_y_1	H3C-8	y	1
H3C-8_z_1	H3C-8	z	1
H3C-8_x_2	H3C-8	x	2
H3C-8_y_2	H3C-8	y	2
H3C-8_z_2	H3C-8	z	2
H1C-2_x_1	H1C-2	x	1
H1C-2_y_1	H1C-2	y	1
H1C-2_z_1	H1C-2	z	1
H1C-2_x_2	H1C-2	x	2
H1C-2_y_2	H1C-2	y	2
H1C-2_z_2	H1C-2	z	2
H2C-2_x_1	H2C-2	x	1
H2C-2_y_1	H2C-2	y	1
H2C-2_z_1	H2C-2	z	1
H2C-2_x_2	H2C-2	x	2
H2C-2_y_2	H2C-2	y	2
H2C-2_z_2	H2C-2	z	2
H1C-1_x_1	H1C-1	x	1
H1C-1_y_1	H1C-1	y	1
H1C-1_z_1	H1C-1	z	1
H1C-1_x_2	H1C-1	x	2
H1C-1_y_2	H1C-1	y	2
H1C-1_z_2	H1C-1	z	2
H2C-1_x_1	H2C-1	x	1
H2C-1_y_1	H2C-1	y	1
H2C-1_z_1	H2C-1	z	1
H2C-1_x_2	H2C-1	x	2
H2C-1_y_2	H2C-1	y	2
H2C-1_z_2	H2C-1	z	2
H3C-1_x_1	H3C-1	x	1
H3C-1_y_1	H3C-1	y	1
H3C-1_z_1	H3C-1	z	1
H3C-1_x_2	H3C-1	x	2
H3C-1_y_2	H3C-1	y	2
H3C-1_z_2	H3C-1	z	2
H1C-11_x_1	H1C-11	x	1
H1C-11_y_1	H1C-11	y	1
H1C-11_z_1	H1C-11	z	1
H1C-11_x_2	H1C-11	x	2
H1C-11_y_2	H1C-11	y	2
H1C-11_z_2	H1C-11	z	2
H2C-11_x_1	H2C-11	x	1
H2C-11_y_1	H2C-11	y	1
H2C-11_z_1	H2C-11	z	1
H2C-11_x_2	H2C-11	x	2
H2C-11_y_2	H2C-11	y	2
H2C-11_z_2	H2C-11	z	2
H1N-1_x_1	H1N-1	x	1
H1N-1_y_1	H1N-1	y	1
H1N-1_z_1	H1N-1	z	1
H1N-1_x_2	H1N-1	x	2
H1N-1_y_2	H1N-1	y	2
H1N-1_z_2	H1N-1	z	2
H1N-2_x_1	H1N-2	x	1
H1N-2_y_1	H1N-2	y	1
H1N-2_z_1	H1N-2	z	1
H1N-2_x_2	H1N-2	x	2
H1N-2_y_2	H1N-2	y	2
H1N-2_z_2	H1N-2	z	2

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

Modulation code	Cosine coefficient	Sine coefficient
O-2_x_1	-0.00383(10)	-0.00293(10)
O-2_y_1	-0.0023(3)	-0.0008(2)
O-2_z_1	-0.00323(5)	0.02695(5)
O-2_x_2	0.00035(9)	-0.00164(9)
O-2_y_2	-0.0006(2)	0
O-2_z_2	-0.00016(4)	0.00098(4)
O-2_x_3	0	0
O-2_y_3	-0.00107(19)	0
O-2_z_3	-0.000022(5)	0
O-1_x_1	-0.02145(10)	-0.01653(10)
O-1_y_1	0.0058(3)	0.0029(3)
O-1_z_1	-0.01298(5)	0.02107(5)
O-1_x_2	0.00052(10)	-0.00178(10)
O-1_y_2	0	-0.0009(2)
O-1_z_2	-0.00088(4)	0.00057(5)
O-1_x_3	0.00034(12)	0
O-1_y_3	-0.0028(3)	0
O-1_z_3	-0.00065(5)	-0.00032(5)
O-3_x_1	-0.00451(10)	-0.00340(11)
O-3_y_1	-0.0027(3)	-0.0035(3)
O-3_z_1	-0.00520(5)	0.02656(5)
O-3_x_2	0.00089(10)	-0.00155(10)
O-3_y_2	0	-0.0011(2)
O-3_z_2	-0.00051(5)	0.00094(5)
O-3_x_3	0	0
O-3_y_3	0	-0.00001(3)
O-3_z_3	0	0
N-2_x_1	-0.01510(12)	-0.01385(12)
N-2_y_1	0.0056(3)	0.0015(3)
N-2_z_1	-0.01191(5)	0.02403(5)
N-2_x_2	0.00108(11)	-0.00183(11)
N-2_y_2	0	0
N-2_z_2	-0.00074(5)	0.00069(5)
N-2_x_3	0	0
N-2_y_3	0	0.0010(3)
N-2_z_3	-0.00048(6)	0
N-1_x_1	-0.03481(13)	-0.01569(12)
N-1_y_1	0.0073(3)	0.0021(3)
N-1_z_1	-0.01168(5)	0.01651(5)
N-1_x_2	0.00066(12)	-0.00363(12)
N-1_y_2	0	0
N-1_z_2	-0.00112(5)	0.00089(5)
N-1_x_3	0.00085(12)	0
N-1_y_3	0	0
N-1_z_3	-0.00051(6)	-0.00044(6)
C-9_x_1	-0.02333(14)	-0.01470(14)
C-9_y_1	0.0067(4)	0.0025(4)
C-9_z_1	-0.01272(6)	0.02037(6)
C-9_x_2	0.00084(14)	-0.00237(14)
C-9_y_2	0	0
C-9_z_2	-0.00088(6)	0.00060(6)
C-9_x_3	0.00079(16)	0
C-9_y_3	0	0.0023(4)
C-9_z_3	-0.00061(7)	0
C-4_x_1	-0.0114(2)	-0.0647(2)
C-4_y_1	-0.0118(5)	0.0044(5)
C-4_z_1	-0.01365(7)	0.00698(7)
C-4_x_2	0.00221(13)	-0.00353(13)
C-4_y_2	0.00124(18)	-0.0012(2)
C-4_z_2	-0.00118(5)	0
C-4_x_3	0	0
C-4_y_3	0	0
C-4_z_3	0	0
C-6_x_1	-0.02281(16)	-0.04858(17)
C-6_y_1	-0.0051(4)	0.0074(4)
C-6_z_1	-0.01709(7)	0.01368(7)
C-6_x_2	0.00198(12)	-0.00263(12)
C-6_y_2	0	-0.00093(19)
C-6_z_2	-0.00114(5)	0
C-6_x_3	0	0
C-6_y_3	0	0
C-6_z_3	0	0
C-5_x_1	-0.02643(18)	-0.04962(19)
C-5_y_1	-0.0065(4)	0.0088(5)
C-5_z_1	-0.01331(7)	0.01016(7)
C-5_x_2	0.00094(12)	-0.00339(12)
C-5_y_2	0	-0.0011(2)
C-5_z_2	-0.00125(5)	0.00025(4)
C-5_x_3	0	0
C-5_y_3	0	0
C-5_z_3	0	0
C-12_x_1	-0.01165(14)	-0.00572(14)
C-12_y_1	0.0054(4)	-0.0031(4)
C-12_z_1	-0.00714(7)	0.02572(6)
C-12_x_2	0	-0.00153(12)
C-12_y_2	0.0005(2)	0
C-12_z_2	-0.00052(5)	0.00088(6)
C-12_x_3	0	0
C-12_y_3	0	0
C-12_z_3	0	0
C-10_x_1	-0.01038(14)	-0.00807(14)
C-10_y_1	0.0042(4)	0
C-10_z_1	-0.00842(6)	0.02548(6)
C-10_x_2	0.00071(11)	-0.00127(11)
C-10_y_2	0	0
C-10_z_2	-0.00058(5)	0.00087(5)
C-10_x_3	0	0
C-10_y_3	0	0.00012(2)
C-10_z_3	0	0
C-3_x_1	-0.01350(19)	-0.06645(19)
C-3_y_1	-0.0098(5)	0.0060(5)
C-3_z_1	-0.00862(8)	0.00396(8)
C-3_x_2	0.00140(13)	-0.00476(13)
C-3_y_2	0.0014(2)	-0.00137(18)
C-3_z_2	-0.00103(5)	0
C-3_x_3	0	0
C-3_y_3	0	0
C-3_z_3	0	0
C-7_x_1	-0.03084(16)	-0.03240(15)
C-7_y_1	0.0050(4)	0.0059(4)
C-7_z_1	-0.01499(7)	0.01680(7)
C-7_x_2	0.00212(11)	-0.00289(7)
C-7_y_2	0	0
C-7_z_2	-0.00112(5)	0.00033(4)
C-7_x_3	0	0
C-7_y_3	0	0
C-7_z_3	0	0
C-8_x_1	-0.02627(16)	-0.03205(17)
C-8_y_1	0.0137(5)	0.0057(5)
C-8_z_1	-0.01860(8)	0.02034(8)
C-8_x_2	0.00324(11)	-0.0022
C-8_y_2	0	0
C-8_z_2	-0.00105(6)	0
C-8_x_3	0	0
C-8_y_3	0	0
C-8_z_3	0	0
C-2_x_1	0.0046(2)	-0.0760(2)
C-2_y_1	-0.0112(5)	0
C-2_z_1	-0.00769(8)	0.00206(8)
C-2_x_2	0.00279(15)	-0.00478(15)
C-2_y_2	0.0024(3)	0
C-2_z_2	-0.00071(5)	-0.00038(5)
C-2_x_3	0	0
C-2_y_3	0	0
C-2_z_3	0	0.000011(2)
C-1_x_1	0.0011(2)	-0.0782(2)
C-1_y_1	-0.0084(6)	0.0032(5)
C-1_z_1	-0.00273(9)	0
C-1_x_2	0.00187(16)	-0.00415(16)
C-1_y_2	0.0031(3)	0
C-1_z_2	-0.00176(6)	0.00087(5)
C-1_x_3	0	-0.000063(7)
C-1_y_3	0.000010(9)	0
C-1_z_3	0	0
C-11_x_1	-0.00338(14)	-0.00489(13)
C-11_y_1	0	0
C-11_z_1	-0.00474(7)	0.02659(7)
C-11_x_2	0.00111(11)	-0.00130(11)
C-11_y_2	0	0
C-11_z_2	-0.00035(6)	0.00106(6)
C-11_x_3	0	0
C-11_y_3	0	0
C-11_z_3	0	0
H1o2_x_1	-0.00383(10)	-0.00293(10)
H1o2_y_1	-0.0023(3)	-0.0008(2)
H1o2_z_1	-0.00323(5)	0.02695(5)
H1o2_x_2	0.00035(9)	-0.00164(9)
H1o2_y_2	-0.0006(2)	0
H1o2_z_2	-0.00016(4)	0.00098(4)
H1o2_x_3	0	0
H1o2_y_3	-0.00107(19)	0
H1o2_z_3	-0.000022(5)	0
H1o3_x_1	-0.00451(10)	-0.00340(11)
H1o3_y_1	-0.0027(3)	-0.0035(3)
H1o3_z_1	-0.00520(5)	0.02656(5)
H1o3_x_2	0.00089(10)	-0.00155(10)
H1o3_y_2	0	-0.0011(2)
H1o3_z_2	-0.00051(5)	0.00094(5)
H1o3_x_3	0	0
H1o3_y_3	0	-0.00001(3)
H1o3_z_3	0	0
H1C-4_x_1	-0.0109	-0.0657
H1C-4_y_1	-0.0123	0.004
H1C-4_z_1	-0.0146	0.0067
H1C-4_x_2	0.0022	-0.0035
H1C-4_y_2	0.0013	-0.0011
H1C-4_z_2	-0.0011	-0.0001
H2C-4_x_1	0.0042	-0.0689
H2C-4_y_1	-0.0179	-0.0039
H2C-4_z_1	-0.0166	0.0069
H2C-4_x_2	0.0035	-0.0027
H2C-4_y_2	0.0015	-0.0004
H2C-4_z_2	-0.0013	-0.0002
H1C-6_x_1	-0.0223	-0.0494
H1C-6_y_1	-0.0055	0.0074
H1C-6_z_1	-0.0185	0.0138
H1C-6_x_2	0.0019	-0.0025
H1C-6_y_2	0.0001	-0.001
H1C-6_z_2	-0.0011	-0.0001
H2C-6_x_1	-0.0118	-0.0562
H2C-6_y_1	-0.0128	0.0046
H2C-6_z_1	-0.0199	0.0132
H2C-6_x_2	0.0027	-0.002
H2C-6_y_2	-0.0002	-0.0017
H2C-6_z_2	-0.001	-0.0002
H1C-5_x_1	-0.0273	-0.0483
H1C-5_y_1	-0.0063	0.009
H1C-5_z_1	-0.0126	0.0104
H1C-5_x_2	0.0009	-0.0035
H1C-5_y_2	-0.0001	-0.0011
H1C-5_z_2	-0.0013	0.0003
H2C-5_x_1	-0.035	-0.0394
H2C-5_y_1	-0.0065	0.0122
H2C-5_z_1	-0.0109	0.0092
H2C-5_x_2	-0.0002	-0.0036
H2C-5_y_2	-0.0013	0
H2C-5_z_2	-0.0012	0.0005
H1C-12_x_1	-0.0107	-0.0045
H1C-12_y_1	0.0035	-0.0033
H1C-12_z_1	-0.0051	0.0259
H1C-12_x_2	-0.0003	-0.0015
H1C-12_y_2	0.0004	-0.0002
H1C-12_z_2	-0.0004	0.0011
H2C-12_x_1	-0.0173	-0.0082
H2C-12_y_1	0.0152	-0.0013
H2C-12_z_1	-0.01	0.0249
H2C-12_x_2	-0.0003	-0.0019
H2C-12_y_2	0.0021	0.0011
H2C-12_z_2	-0.0008	0.0007
H1C-10_x_1	-0.0101	-0.009
H1C-10_y_1	0.0046	-0.0001
H1C-10_z_1	-0.0091	0.0256
H1C-10_x_2	0.0008	-0.0009
H1C-10_y_2	0.0001	0
H1C-10_z_2	-0.0005	0.0011
H1C-3_x_1	-0.0145	-0.0651
H1C-3_y_1	-0.0095	0.0065
H1C-3_z_1	-0.0081	0.0044
H1C-3_x_2	0.0013	-0.0048
H1C-3_y_2	0.0013	-0.0015
H1C-3_z_2	-0.0012	0
H2C-3_x_1	-0.0274	-0.0585
H2C-3_y_1	-0.0053	0.0071
H2C-3_z_1	-0.0065	0.0029
H2C-3_x_2	-0.0003	-0.0047
H2C-3_y_2	0.0007	-0.0022
H2C-3_z_2	-0.001	0.0001
H1C-7_x_1	-0.0333	-0.0323
H1C-7_y_1	0.0048	0.0057
H1C-7_z_1	-0.014	0.0163
H1C-7_x_2	0.0022	-0.0029
H1C-7_y_2	-0.0001	0
H1C-7_z_2	-0.0009	0.0004
H1C-8_x_1	-0.0196	-0.0417
H1C-8_y_1	0.0129	-0.0001
H1C-8_z_1	-0.0221	0.0204
H1C-8_x_2	0.0038	-0.001
H1C-8_y_2	0.0008	-0.0006
H1C-8_z_2	-0.0009	-0.0003
H2C-8_x_1	-0.0242	-0.033
H2C-8_y_1	0.0143	0.0059
H2C-8_z_1	-0.0198	0.0191
H2C-8_x_2	0.0031	-0.0022
H2C-8_y_2	0	0.0001
H2C-8_z_2	-0.0009	-0.0001
H3C-8_x_1	-0.0303	-0.0205
H3C-8_y_1	0.021	0.0113
H3C-8_z_1	-0.0166	0.0232
H3C-8_x_2	0.0031	-0.0028
H3C-8_y_2	-0.0004	0.0007
H3C-8_z_2	-0.0012	0.0002
H1C-2_x_1	0.0219	-0.0758
H1C-2_y_1	-0.0145	-0.0091
H1C-2_z_1	-0.0102	0.0022
H1C-2_x_2	0.0029	-0.003
H1C-2_y_2	0.0074	-0.0019
H1C-2_z_2	-0.0006	-0.0006
H2C-2_x_1	0.0057	-0.0772
H2C-2_y_1	-0.0115	-0.0007
H2C-2_z_1	-0.0081	0.0016
H2C-2_x_2	0.0025	-0.0048
H2C-2_y_2	0.0023	0.0001
H2C-2_z_2	-0.0006	-0.0003
H1C-1_x_1	0.0127	-0.0801
H1C-1_y_1	-0.0234	0.0111
H1C-1_z_1	-0.0034	0.0002
H1C-1_x_2	0.0005	-0.0017
H1C-1_y_2	0.0013	0.0042
H1C-1_z_2	-0.0022	0.001
H2C-1_x_1	0.0034	-0.0793
H2C-1_y_1	-0.0078	0.0032
H2C-1_z_1	0.0003	-0.0021
H2C-1_x_2	0.0025	-0.005
H2C-1_y_2	0.0029	0.0005
H2C-1_z_2	-0.0016	0.0003
H3C-1_x_1	-0.0152	-0.0743
H3C-1_y_1	0.0063	-0.0065
H3C-1_z_1	-0.0021	0.0001
H3C-1_x_2	0.0009	-0.0059
H3C-1_y_2	0.0039	-0.0052
H3C-1_z_2	-0.0016	0.0023
H1C-11_x_1	0.0003	-0.004
H1C-11_y_1	-0.0027	-0.0018
H1C-11_z_1	-0.0022	0.0268
H1C-11_x_2	0.0011	-0.0014
H1C-11_y_2	0.0002	0.0006
H1C-11_z_2	-0.0001	0.0011
H2C-11_x_1	-0.0025	-0.0057
H2C-11_y_1	-0.0025	0.0022
H2C-11_z_1	-0.0056	0.0267
H2C-11_x_2	0.0015	-0.0009
H2C-11_y_2	-0.0011	-0.0007
H2C-11_z_2	-0.0003	0.0011
H1N-1_x_1	-0.0427	-0.0081
H1N-1_y_1	0.0117	-0.002
H1N-1_z_1	-0.0098	0.0144
H1N-1_x_2	-0.0001	-0.005
H1N-1_y_2	0.0002	-0.0013
H1N-1_z_2	-0.0009	0.0014
H1N-2_x_1	-0.0123	-0.0184
H1N-2_y_1	0.0041	0.0038
H1N-2_z_1	-0.0125	0.0251
H1N-2_x_2	0.0016	-0.0021
H1N-2_y_2	-0.0005	-0.0003
H1N-2_z_2	-0.0008	0.0007

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

Modulation code	Atom site label	Tensor element	Wave vector code
O-2_U11_1	O-2	U11	1
O-2_U22_1	O-2	U22	1
O-2_U33_1	O-2	U33	1
O-2_U12_1	O-2	U12	1
O-2_U13_1	O-2	U13	1
O-2_U23_1	O-2	U23	1
O-1_U11_1	O-1	U11	1
O-1_U22_1	O-1	U22	1
O-1_U33_1	O-1	U33	1
O-1_U12_1	O-1	U12	1
O-1_U13_1	O-1	U13	1
O-1_U23_1	O-1	U23	1
O-3_U11_1	O-3	U11	1
O-3_U22_1	O-3	U22	1
O-3_U33_1	O-3	U33	1
O-3_U12_1	O-3	U12	1
O-3_U13_1	O-3	U13	1
O-3_U23_1	O-3	U23	1
N-2_U11_1	N-2	U11	1
N-2_U22_1	N-2	U22	1
N-2_U33_1	N-2	U33	1
N-2_U12_1	N-2	U12	1
N-2_U13_1	N-2	U13	1
N-2_U23_1	N-2	U23	1
N-1_U11_1	N-1	U11	1
N-1_U22_1	N-1	U22	1
N-1_U33_1	N-1	U33	1
N-1_U12_1	N-1	U12	1
N-1_U13_1	N-1	U13	1
N-1_U23_1	N-1	U23	1
C-9_U11_1	C-9	U11	1
C-9_U22_1	C-9	U22	1
C-9_U33_1	C-9	U33	1
C-9_U12_1	C-9	U12	1
C-9_U13_1	C-9	U13	1
C-9_U23_1	C-9	U23	1
C-4_U11_1	C-4	U11	1
C-4_U22_1	C-4	U22	1
C-4_U33_1	C-4	U33	1
C-4_U12_1	C-4	U12	1
C-4_U13_1	C-4	U13	1
C-4_U23_1	C-4	U23	1
C-6_U11_1	C-6	U11	1
C-6_U22_1	C-6	U22	1
C-6_U33_1	C-6	U33	1
C-6_U12_1	C-6	U12	1
C-6_U13_1	C-6	U13	1
C-6_U23_1	C-6	U23	1
C-5_U11_1	C-5	U11	1
C-5_U22_1	C-5	U22	1
C-5_U33_1	C-5	U33	1
C-5_U12_1	C-5	U12	1
C-5_U13_1	C-5	U13	1
C-5_U23_1	C-5	U23	1
C-12_U11_1	C-12	U11	1
C-12_U22_1	C-12	U22	1
C-12_U33_1	C-12	U33	1
C-12_U12_1	C-12	U12	1
C-12_U13_1	C-12	U13	1
C-12_U23_1	C-12	U23	1
C-10_U11_1	C-10	U11	1
C-10_U22_1	C-10	U22	1
C-10_U33_1	C-10	U33	1
C-10_U12_1	C-10	U12	1
C-10_U13_1	C-10	U13	1
C-10_U23_1	C-10	U23	1
C-3_U11_1	C-3	U11	1
C-3_U22_1	C-3	U22	1
C-3_U33_1	C-3	U33	1
C-3_U12_1	C-3	U12	1
C-3_U13_1	C-3	U13	1
C-3_U23_1	C-3	U23	1
C-7_U11_1	C-7	U11	1
C-7_U22_1	C-7	U22	1
C-7_U33_1	C-7	U33	1
C-7_U12_1	C-7	U12	1
C-7_U13_1	C-7	U13	1
C-7_U23_1	C-7	U23	1
C-8_U11_1	C-8	U11	1
C-8_U22_1	C-8	U22	1
C-8_U33_1	C-8	U33	1
C-8_U12_1	C-8	U12	1
C-8_U13_1	C-8	U13	1
C-8_U23_1	C-8	U23	1
C-2_U11_1	C-2	U11	1
C-2_U22_1	C-2	U22	1
C-2_U33_1	C-2	U33	1
C-2_U12_1	C-2	U12	1
C-2_U13_1	C-2	U13	1
C-2_U23_1	C-2	U23	1
C-1_U11_1	C-1	U11	1
C-1_U22_1	C-1	U22	1
C-1_U33_1	C-1	U33	1
C-1_U12_1	C-1	U12	1
C-1_U13_1	C-1	U13	1
C-1_U23_1	C-1	U23	1
C-11_U11_1	C-11	U11	1
C-11_U22_1	C-11	U22	1
C-11_U33_1	C-11	U33	1
C-11_U12_1	C-11	U12	1
C-11_U13_1	C-11	U13	1
C-11_U23_1	C-11	U23	1

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

Modulation code	Cosine coefficient	Sine coefficient
O-2_U11_1	-0.0003(7)	-0.0001(7)
O-2_U22_1	0.0007(7)	-0.0004(6)
O-2_U33_1	0.0004(7)	0.0018(7)
O-2_U12_1	0.0007(5)	-0.0001(5)
O-2_U13_1	-0.0007(5)	-0.0001(5)
O-2_U23_1	0.0008(6)	0.0013(6)
O-1_U11_1	0.0003(7)	0.0027(7)
O-1_U22_1	-0.0013(6)	0.0001(6)
O-1_U33_1	-0.0022(8)	0.0038(7)
O-1_U12_1	-0.0003(5)	0.0001(5)
O-1_U13_1	0.0005(6)	-0.0028(6)
O-1_U23_1	0.0004(6)	0.0005(6)
O-3_U11_1	0.0019(7)	0.0014(7)
O-3_U22_1	-0.0013(8)	0.0000(9)
O-3_U33_1	-0.0026(9)	-0.0031(8)
O-3_U12_1	-0.0018(6)	-0.0010(6)
O-3_U13_1	-0.0005(6)	0.0017(6)
O-3_U23_1	0.0005(7)	-0.0015(7)
N-2_U11_1	0.0022(8)	-0.0006(8)
N-2_U22_1	-0.0018(7)	0.0022(7)
N-2_U33_1	-0.0007(9)	-0.0011(8)
N-2_U12_1	0.0002(6)	-0.0012(6)
N-2_U13_1	-0.0003(7)	0.0003(6)
N-2_U23_1	-0.0009(7)	0.0001(7)
N-1_U11_1	-0.0019(9)	0.0074(9)
N-1_U22_1	0.0012(8)	-0.0006(7)
N-1_U33_1	-0.0036(8)	0.0023(8)
N-1_U12_1	-0.0035(7)	0.0008(6)
N-1_U13_1	0.0044(7)	-0.0034(7)
N-1_U23_1	0.0021(7)	-0.0016(7)
C-9_U11_1	-0.0011(9)	-0.0002(9)
C-9_U22_1	0.0009(9)	0.0009(9)
C-9_U33_1	0.0009(10)	-0.0005(9)
C-9_U12_1	0.0000(7)	0.0005(7)
C-9_U13_1	-0.0001(7)	-0.0017(7)
C-9_U23_1	0.0005(8)	-0.0007(8)
C-4_U11_1	0.0087(17)	-0.0009(15)
C-4_U22_1	-0.0042(14)	-0.0029(14)
C-4_U33_1	-0.0031(11)	0.0016(11)
C-4_U12_1	0.0003(12)	-0.0001(12)
C-4_U13_1	-0.0011(11)	-0.0039(11)
C-4_U23_1	0.0011(11)	0.0030(11)
C-6_U11_1	0.0079(12)	0.0055(12)
C-6_U22_1	0.0002(11)	0.0008(11)
C-6_U33_1	-0.0035(10)	-0.0002(10)
C-6_U12_1	0.0005(9)	-0.0005(9)
C-6_U13_1	-0.0020(9)	-0.0011(9)
C-6_U23_1	-0.0014(9)	0.0004(9)
C-5_U11_1	0.0090(14)	-0.0018(14)
C-5_U22_1	-0.0018(12)	-0.0010(12)
C-5_U33_1	-0.0064(11)	0.0041(11)
C-5_U12_1	0.0000(10)	-0.0006(10)
C-5_U13_1	-0.0006(10)	-0.0007(10)
C-5_U23_1	0.0001(10)	0.0010(10)
C-12_U11_1	-0.0022(9)	-0.0004(9)
C-12_U22_1	0.0029(10)	-0.0012(10)
C-12_U33_1	0.0012(11)	0.0005(9)
C-12_U12_1	-0.0002(7)	-0.0007(8)
C-12_U13_1	0.0004(8)	0.0010(7)
C-12_U23_1	0.0017(8)	0.0011(9)
C-10_U11_1	0.0019(9)	0.0000(9)
C-10_U22_1	0.0001(8)	0.0002(8)
C-10_U33_1	-0.0018(11)	-0.0015(9)
C-10_U12_1	-0.0023(7)	0.0001(7)
C-10_U13_1	-0.0006(8)	0.0008(7)
C-10_U23_1	0.0005(7)	-0.0009(8)
C-3_U11_1	0.0154(17)	-0.0028(16)
C-3_U22_1	-0.0046(15)	-0.0060(15)
C-3_U33_1	-0.0100(12)	0.0048(12)
C-3_U12_1	-0.0036(12)	0.0016(12)
C-3_U13_1	-0.0015(12)	-0.0043(11)
C-3_U23_1	0.0019(11)	0.0025(11)
C-7_U11_1	0.0007(11)	0.0068(11)
C-7_U22_1	0.0003(9)	-0.0002(9)
C-7_U33_1	-0.0002(11)	-0.0006(11)
C-7_U12_1	0.0003(8)	-0.0004(8)
C-7_U13_1	0.0015(9)	-0.0040(8)
C-7_U23_1	0.0005(8)	0.0011(8)
C-8_U11_1	0.0020(12)	0.0011(12)
C-8_U22_1	0.0000(14)	0.0040(14)
C-8_U33_1	0.0018(14)	0.0012(14)
C-8_U12_1	0.0007(10)	-0.0007(10)
C-8_U13_1	-0.0033(10)	-0.0019(10)
C-8_U23_1	0.0012(11)	-0.0003(11)
C-2_U11_1	0.010(2)	-0.0077(19)
C-2_U22_1	-0.0063(18)	-0.0015(19)
C-2_U33_1	-0.0086(14)	-0.0002(14)
C-2_U12_1	0.0002(17)	0.0029(16)
C-2_U13_1	0.0005(14)	-0.0030(13)
C-2_U23_1	0.0023(14)	0.0042(14)
C-1_U11_1	0.025(2)	-0.003(2)
C-1_U22_1	-0.013(2)	-0.008(2)
C-1_U33_1	-0.0195(17)	0.0029(17)
C-1_U12_1	0.0034(19)	0.0021(19)
C-1_U13_1	-0.0017(16)	-0.0049(15)
C-1_U23_1	0.0080(17)	0.0064(17)
C-11_U11_1	-0.0008(9)	0.0010(9)
C-11_U22_1	0.0006(9)	0.0005(9)
C-11_U33_1	0.0003(11)	0.0005(10)
C-11_U12_1	-0.0017(6)	0.0011(7)
C-11_U13_1	0.0005(7)	0.0006(7)
C-11_U23_1	0.0001(8)	0.0005(8)

2

Chemical data

Structural Formula Sum: C12 H26 N2 O3 [ Help ]

Formula weight: 246.4 Da [ Help ]

Absolute configuration: . [ 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: 4.6380(4) Å [ Help ]

b: 6.0367(7) Å [ Help ]

c: 25.779(2) Å [ Help ]

α: 89.802(8) ° [ Help ]

β: 88.106(7) ° [ Help ]

γ: 71.190(9) ° [ Help ]

Volume: 682.83(12) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

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

Wave vector id	q_x	q_y	q_z
1	0.008160	0.117200	0.578900

Z: 2 [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 0.08 mm^-1 [ Help ]

Refinement details

Total nb. of reflections: 33499 [ Help ]

Nb. of observed reflections: 10854 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0770 [ Help ]

wR(obs): 0.1100 [ Help ]

R(all): 0.1871 [ Help ]

wR(all): 0.1270 [ Help ]

S(all): 1.3303 [ Help ]

S(obs): 2.0370 [ Help ]

Nb. of reflections: 33499 [ Help ]

Nb. of parameters: 657 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: calc w=1/[σ²(Fo)+(0.03P)²+0.0000P] where P=Fo [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Δ/σ(max): 0.0162 [ Help ]

Δ/σ(mean): 0.0008 [ Help ]

Δρ(max): 0.56 e_Å^-3 [ Help ]

Δρ(min): -0.60 e_Å^-3 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 3700(1600) [ 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
N1	N	0.18513(18)	0.49585(14)	0.29699(3)	Uani	0.0392(3)	2	1	d	.	.	.
O3	O	0.46126(15)	0.25218(11)	0.45916(3)	Uani	0.0413(3)	2	1	d	.	.	.
N2	N	0.30493(17)	0.19453(13)	0.35454(3)	Uani	0.0372(3)	2	1	d	.	.	.
C7	C	0.1290(2)	0.82658(17)	0.23844(4)	Uani	0.0386(4)	2	1	d	.	.	.
O2	O	0.37991(16)	-0.29736(11)	0.44269(3)	Uani	0.0441(3)	2	1	d	.	.	.
C8	C	-0.0274(2)	0.67894(17)	0.26778(4)	Uani	0.0389(4)	2	1	d	.	.	.
O1	O	-0.18232(14)	0.35666(12)	0.32811(3)	Uani	0.0403(3)	2	1	d	.	.	.
C6	C	-0.0932(2)	1.01304(17)	0.20683(4)	Uani	0.0399(4)	2	1	d	.	.	.
C5	C	0.0562(2)	1.15489(18)	0.17375(4)	Uani	0.0405(4)	2	1	d	.	.	.
C10	C	0.2203(2)	0.07202(16)	0.39799(4)	Uani	0.0364(3)	2	1	d	.	.	.
C9	C	0.0873(2)	0.35042(16)	0.32678(4)	Uani	0.0336(3)	2	1	d	.	.	.
C12	C	0.1829(2)	0.21321(16)	0.44761(4)	Uani	0.0391(4)	2	1	d	.	.	.
C11	C	0.4588(2)	-0.16706(16)	0.40206(4)	Uani	0.0383(4)	2	1	d	.	.	.
C4	C	-0.1660(2)	1.33647(18)	0.14084(4)	Uani	0.0419(4)	2	1	d	.	.	.
C3	C	-0.0217(2)	1.47853(18)	0.10712(4)	Uani	0.0420(4)	2	1	d	.	.	.
C2	C	-0.2476(2)	1.65867(19)	0.07510(4)	Uani	0.0461(4)	2	1	d	.	.	.
C1	C	-0.1035(3)	1.8068(2)	0.04245(4)	Uani	0.0527(5)	2	1	d	.	.	.
H1O2	H	0.275774	-0.3631	0.443628	Uiso	0.0529	2	1	d	.	.	.
H1N1	H	0.378343	0.48017	0.295173	Uiso	0.047	2	1	d	.	.	.
H1N2	H	0.496134	0.168028	0.346236	Uiso	0.0447	2	1	d	.	.	.
H1O3	H	0.616639	0.223955	0.47563	Uiso	0.0496	2	1	d	.	.	.
H1C7	H	0.286696	0.728794	0.216006	Uiso	0.0463	2	1	d	.	.	.
H2C7	H	0.225381	0.898718	0.26235	Uiso	0.0463	2	1	d	.	.	.
H1C8	H	-0.181584	0.776133	0.290799	Uiso	0.0467	2	1	d	.	.	.
H2C8	H	-0.128957	0.610708	0.244001	Uiso	0.0467	2	1	d	.	.	.
H1C6	H	-0.203332	0.942087	0.185242	Uiso	0.0479	2	1	d	.	.	.
H2C6	H	-0.245309	1.115187	0.229428	Uiso	0.0479	2	1	d	.	.	.
H1C5	H	0.212635	1.052223	0.151842	Uiso	0.0487	2	1	d	.	.	.
H2C5	H	0.160902	1.230027	0.195469	Uiso	0.0487	2	1	d	.	.	.
H1C10	H	0.026555	0.052111	0.392365	Uiso	0.0437	2	1	d	.	.	.
H1C12	H	0.025295	0.360424	0.443852	Uiso	0.047	2	1	d	.	.	.
H2C12	H	0.12394	0.130704	0.475588	Uiso	0.047	2	1	d	.	.	.
H1C11	H	0.475902	-0.249911	0.369935	Uiso	0.0459	2	1	d	.	.	.
H2C11	H	0.653049	-0.149632	0.408414	Uiso	0.0459	2	1	d	.	.	.
H1C4	H	-0.273652	1.261864	0.119668	Uiso	0.0502	2	1	d	.	.	.
H2C4	H	-0.322384	1.438872	0.162702	Uiso	0.0502	2	1	d	.	.	.
H1C3	H	0.132259	1.376347	0.084797	Uiso	0.0504	2	1	d	.	.	.
H2C3	H	0.085261	1.553934	0.128283	Uiso	0.0504	2	1	d	.	.	.
H1C2	H	-0.349689	1.582623	0.053121	Uiso	0.0554	2	1	d	.	.	.
H2C2	H	-0.405057	1.75791	0.097395	Uiso	0.0554	2	1	d	.	.	.
H1C1	H	-0.25606	1.913141	0.022334	Uiso	0.0633	2	1	d	.	.	.
H2C1	H	-0.015625	1.892416	0.06449	Uiso	0.0633	2	1	d	.	.	.
H3C1	H	0.051893	1.708245	0.019933	Uiso	0.0633	2	1	d	.	.	.

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

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
N1	N	0.0289(4)	0.0407(5)	0.0481(5)	-0.0118(3)	0.0018(4)	0.0136(4)
O3	O	0.0349(4)	0.0366(4)	0.0532(5)	-0.0124(3)	-0.0035(3)	0.0044(3)
N2	N	0.0276(4)	0.0373(4)	0.0458(5)	-0.0097(3)	0.0035(4)	0.0118(4)
C7	C	0.0331(5)	0.0383(6)	0.0422(6)	-0.0090(4)	0.0026(4)	0.0055(4)
O2	O	0.0460(4)	0.0324(3)	0.0563(5)	-0.0162(3)	0.0009(3)	0.0107(3)
C8	C	0.0327(5)	0.0384(6)	0.0432(6)	-0.0084(4)	0.0019(4)	0.0081(5)
O1	O	0.0280(3)	0.0412(4)	0.0510(5)	-0.0109(3)	0.0031(3)	0.0099(3)
C6	C	0.0344(5)	0.0397(6)	0.0426(6)	-0.0081(4)	0.0028(4)	0.0064(5)
C5	C	0.0337(5)	0.0407(6)	0.0431(6)	-0.0068(4)	0.0027(4)	0.0081(5)
C10	C	0.0306(5)	0.0338(5)	0.0464(7)	-0.0130(4)	0.0014(4)	0.0088(4)
C9	C	0.0302(5)	0.0316(5)	0.0383(6)	-0.0097(4)	0.0042(4)	0.0046(4)
C12	C	0.0303(5)	0.0335(5)	0.0523(7)	-0.0095(4)	0.0075(4)	0.0068(4)
C11	C	0.0379(5)	0.0315(5)	0.0454(7)	-0.0115(4)	0.0025(4)	0.0044(4)
C4	C	0.0359(5)	0.0436(7)	0.0428(6)	-0.0086(5)	0.0028(4)	0.0076(5)
C3	C	0.0390(6)	0.0437(7)	0.0410(5)	-0.0107(5)	0.0021(4)	0.0075(5)
C2	C	0.0422(6)	0.0467(7)	0.0467(6)	-0.0107(5)	0.0010(5)	0.0119(5)
C1	C	0.0492(7)	0.0548(9)	0.0516(7)	-0.0131(6)	-0.0035(5)	0.0153(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
N1_x_1	N1	x	1
N1_y_1	N1	y	1
N1_z_1	N1	z	1
N1_x_2	N1	x	2
N1_y_2	N1	y	2
N1_z_2	N1	z	2
N1_x_3	N1	x	3
N1_y_3	N1	y	3
N1_z_3	N1	z	3
N1_x_4	N1	x	4
N1_y_4	N1	y	4
N1_z_4	N1	z	4
O3_x_1	O3	x	1
O3_y_1	O3	y	1
O3_z_1	O3	z	1
O3_x_2	O3	x	2
O3_y_2	O3	y	2
O3_z_2	O3	z	2
O3_x_3	O3	x	3
O3_y_3	O3	y	3
O3_z_3	O3	z	3
O3_x_4	O3	x	4
O3_y_4	O3	y	4
O3_z_4	O3	z	4
N2_x_1	N2	x	1
N2_y_1	N2	y	1
N2_z_1	N2	z	1
N2_x_2	N2	x	2
N2_y_2	N2	y	2
N2_z_2	N2	z	2
N2_x_3	N2	x	3
N2_y_3	N2	y	3
N2_z_3	N2	z	3
N2_x_4	N2	x	4
N2_y_4	N2	y	4
N2_z_4	N2	z	4
C7_x_1	C7	x	1
C7_y_1	C7	y	1
C7_z_1	C7	z	1
C7_x_2	C7	x	2
C7_y_2	C7	y	2
C7_z_2	C7	z	2
C7_x_3	C7	x	3
C7_y_3	C7	y	3
C7_z_3	C7	z	3
C7_x_4	C7	x	4
C7_y_4	C7	y	4
C7_z_4	C7	z	4
O2_x_1	O2	x	1
O2_y_1	O2	y	1
O2_z_1	O2	z	1
O2_x_2	O2	x	2
O2_y_2	O2	y	2
O2_z_2	O2	z	2
O2_x_3	O2	x	3
O2_y_3	O2	y	3
O2_z_3	O2	z	3
O2_x_4	O2	x	4
O2_y_4	O2	y	4
O2_z_4	O2	z	4
C8_x_1	C8	x	1
C8_y_1	C8	y	1
C8_z_1	C8	z	1
C8_x_2	C8	x	2
C8_y_2	C8	y	2
C8_z_2	C8	z	2
C8_x_3	C8	x	3
C8_y_3	C8	y	3
C8_z_3	C8	z	3
C8_x_4	C8	x	4
C8_y_4	C8	y	4
C8_z_4	C8	z	4
O1_x_1	O1	x	1
O1_y_1	O1	y	1
O1_z_1	O1	z	1
O1_x_2	O1	x	2
O1_y_2	O1	y	2
O1_z_2	O1	z	2
O1_x_3	O1	x	3
O1_y_3	O1	y	3
O1_z_3	O1	z	3
O1_x_4	O1	x	4
O1_y_4	O1	y	4
O1_z_4	O1	z	4
C6_x_1	C6	x	1
C6_y_1	C6	y	1
C6_z_1	C6	z	1
C6_x_2	C6	x	2
C6_y_2	C6	y	2
C6_z_2	C6	z	2
C6_x_3	C6	x	3
C6_y_3	C6	y	3
C6_z_3	C6	z	3
C6_x_4	C6	x	4
C6_y_4	C6	y	4
C6_z_4	C6	z	4
C5_x_1	C5	x	1
C5_y_1	C5	y	1
C5_z_1	C5	z	1
C5_x_2	C5	x	2
C5_y_2	C5	y	2
C5_z_2	C5	z	2
C5_x_3	C5	x	3
C5_y_3	C5	y	3
C5_z_3	C5	z	3
C5_x_4	C5	x	4
C5_y_4	C5	y	4
C5_z_4	C5	z	4
C10_x_1	C10	x	1
C10_y_1	C10	y	1
C10_z_1	C10	z	1
C10_x_2	C10	x	2
C10_y_2	C10	y	2
C10_z_2	C10	z	2
C10_x_3	C10	x	3
C10_y_3	C10	y	3
C10_z_3	C10	z	3
C10_x_4	C10	x	4
C10_y_4	C10	y	4
C10_z_4	C10	z	4
C9_x_1	C9	x	1
C9_y_1	C9	y	1
C9_z_1	C9	z	1
C9_x_2	C9	x	2
C9_y_2	C9	y	2
C9_z_2	C9	z	2
C9_x_3	C9	x	3
C9_y_3	C9	y	3
C9_z_3	C9	z	3
C9_x_4	C9	x	4
C9_y_4	C9	y	4
C9_z_4	C9	z	4
C12_x_1	C12	x	1
C12_y_1	C12	y	1
C12_z_1	C12	z	1
C12_x_2	C12	x	2
C12_y_2	C12	y	2
C12_z_2	C12	z	2
C12_x_3	C12	x	3
C12_y_3	C12	y	3
C12_z_3	C12	z	3
C12_x_4	C12	x	4
C12_y_4	C12	y	4
C12_z_4	C12	z	4
C11_x_1	C11	x	1
C11_y_1	C11	y	1
C11_z_1	C11	z	1
C11_x_2	C11	x	2
C11_y_2	C11	y	2
C11_z_2	C11	z	2
C11_x_3	C11	x	3
C11_y_3	C11	y	3
C11_z_3	C11	z	3
C11_x_4	C11	x	4
C11_y_4	C11	y	4
C11_z_4	C11	z	4
C4_x_1	C4	x	1
C4_y_1	C4	y	1
C4_z_1	C4	z	1
C4_x_2	C4	x	2
C4_y_2	C4	y	2
C4_z_2	C4	z	2
C4_x_3	C4	x	3
C4_y_3	C4	y	3
C4_z_3	C4	z	3
C4_x_4	C4	x	4
C4_y_4	C4	y	4
C4_z_4	C4	z	4
C3_x_1	C3	x	1
C3_y_1	C3	y	1
C3_z_1	C3	z	1
C3_x_2	C3	x	2
C3_y_2	C3	y	2
C3_z_2	C3	z	2
C3_x_3	C3	x	3
C3_y_3	C3	y	3
C3_z_3	C3	z	3
C3_x_4	C3	x	4
C3_y_4	C3	y	4
C3_z_4	C3	z	4
C2_x_1	C2	x	1
C2_y_1	C2	y	1
C2_z_1	C2	z	1
C2_x_2	C2	x	2
C2_y_2	C2	y	2
C2_z_2	C2	z	2
C2_x_3	C2	x	3
C2_y_3	C2	y	3
C2_z_3	C2	z	3
C2_x_4	C2	x	4
C2_y_4	C2	y	4
C2_z_4	C2	z	4
C1_x_1	C1	x	1
C1_y_1	C1	y	1
C1_z_1	C1	z	1
C1_x_2	C1	x	2
C1_y_2	C1	y	2
C1_z_2	C1	z	2
C1_x_3	C1	x	3
C1_y_3	C1	y	3
C1_z_3	C1	z	3
C1_x_4	C1	x	4
C1_y_4	C1	y	4
C1_z_4	C1	z	4
H1O2_x_1	H1O2	x	1
H1O2_y_1	H1O2	y	1
H1O2_z_1	H1O2	z	1
H1O2_x_2	H1O2	x	2
H1O2_y_2	H1O2	y	2
H1O2_z_2	H1O2	z	2
H1O2_x_3	H1O2	x	3
H1O2_y_3	H1O2	y	3
H1O2_z_3	H1O2	z	3
H1O2_x_4	H1O2	x	4
H1O2_y_4	H1O2	y	4
H1O2_z_4	H1O2	z	4
H1N1_x_1	H1N1	x	1
H1N1_y_1	H1N1	y	1
H1N1_z_1	H1N1	z	1
H1N1_x_2	H1N1	x	2
H1N1_y_2	H1N1	y	2
H1N1_z_2	H1N1	z	2
H1N1_x_3	H1N1	x	3
H1N1_y_3	H1N1	y	3
H1N1_z_3	H1N1	z	3
H1N1_x_4	H1N1	x	4
H1N1_y_4	H1N1	y	4
H1N1_z_4	H1N1	z	4
H1N2_x_1	H1N2	x	1
H1N2_y_1	H1N2	y	1
H1N2_z_1	H1N2	z	1
H1N2_x_2	H1N2	x	2
H1N2_y_2	H1N2	y	2
H1N2_z_2	H1N2	z	2
H1N2_x_3	H1N2	x	3
H1N2_y_3	H1N2	y	3
H1N2_z_3	H1N2	z	3
H1N2_x_4	H1N2	x	4
H1N2_y_4	H1N2	y	4
H1N2_z_4	H1N2	z	4
H1O3_x_1	H1O3	x	1
H1O3_y_1	H1O3	y	1
H1O3_z_1	H1O3	z	1
H1O3_x_2	H1O3	x	2
H1O3_y_2	H1O3	y	2
H1O3_z_2	H1O3	z	2
H1O3_x_3	H1O3	x	3
H1O3_y_3	H1O3	y	3
H1O3_z_3	H1O3	z	3
H1O3_x_4	H1O3	x	4
H1O3_y_4	H1O3	y	4
H1O3_z_4	H1O3	z	4
H1C7_x_1	H1C7	x	1
H1C7_y_1	H1C7	y	1
H1C7_z_1	H1C7	z	1
H1C7_x_2	H1C7	x	2
H1C7_y_2	H1C7	y	2
H1C7_z_2	H1C7	z	2
H1C7_x_3	H1C7	x	3
H1C7_y_3	H1C7	y	3
H1C7_z_3	H1C7	z	3
H1C7_x_4	H1C7	x	4
H1C7_y_4	H1C7	y	4
H1C7_z_4	H1C7	z	4
H2C7_x_1	H2C7	x	1
H2C7_y_1	H2C7	y	1
H2C7_z_1	H2C7	z	1
H2C7_x_2	H2C7	x	2
H2C7_y_2	H2C7	y	2
H2C7_z_2	H2C7	z	2
H2C7_x_3	H2C7	x	3
H2C7_y_3	H2C7	y	3
H2C7_z_3	H2C7	z	3
H2C7_x_4	H2C7	x	4
H2C7_y_4	H2C7	y	4
H2C7_z_4	H2C7	z	4
H1C8_x_1	H1C8	x	1
H1C8_y_1	H1C8	y	1
H1C8_z_1	H1C8	z	1
H1C8_x_2	H1C8	x	2
H1C8_y_2	H1C8	y	2
H1C8_z_2	H1C8	z	2
H1C8_x_3	H1C8	x	3
H1C8_y_3	H1C8	y	3
H1C8_z_3	H1C8	z	3
H1C8_x_4	H1C8	x	4
H1C8_y_4	H1C8	y	4
H1C8_z_4	H1C8	z	4
H2C8_x_1	H2C8	x	1
H2C8_y_1	H2C8	y	1
H2C8_z_1	H2C8	z	1
H2C8_x_2	H2C8	x	2
H2C8_y_2	H2C8	y	2
H2C8_z_2	H2C8	z	2
H2C8_x_3	H2C8	x	3
H2C8_y_3	H2C8	y	3
H2C8_z_3	H2C8	z	3
H2C8_x_4	H2C8	x	4
H2C8_y_4	H2C8	y	4
H2C8_z_4	H2C8	z	4
H1C6_x_1	H1C6	x	1
H1C6_y_1	H1C6	y	1
H1C6_z_1	H1C6	z	1
H1C6_x_2	H1C6	x	2
H1C6_y_2	H1C6	y	2
H1C6_z_2	H1C6	z	2
H1C6_x_3	H1C6	x	3
H1C6_y_3	H1C6	y	3
H1C6_z_3	H1C6	z	3
H1C6_x_4	H1C6	x	4
H1C6_y_4	H1C6	y	4
H1C6_z_4	H1C6	z	4
H2C6_x_1	H2C6	x	1
H2C6_y_1	H2C6	y	1
H2C6_z_1	H2C6	z	1
H2C6_x_2	H2C6	x	2
H2C6_y_2	H2C6	y	2
H2C6_z_2	H2C6	z	2
H2C6_x_3	H2C6	x	3
H2C6_y_3	H2C6	y	3
H2C6_z_3	H2C6	z	3
H2C6_x_4	H2C6	x	4
H2C6_y_4	H2C6	y	4
H2C6_z_4	H2C6	z	4
H1C5_x_1	H1C5	x	1
H1C5_y_1	H1C5	y	1
H1C5_z_1	H1C5	z	1
H1C5_x_2	H1C5	x	2
H1C5_y_2	H1C5	y	2
H1C5_z_2	H1C5	z	2
H1C5_x_3	H1C5	x	3
H1C5_y_3	H1C5	y	3
H1C5_z_3	H1C5	z	3
H1C5_x_4	H1C5	x	4
H1C5_y_4	H1C5	y	4
H1C5_z_4	H1C5	z	4
H2C5_x_1	H2C5	x	1
H2C5_y_1	H2C5	y	1
H2C5_z_1	H2C5	z	1
H2C5_x_2	H2C5	x	2
H2C5_y_2	H2C5	y	2
H2C5_z_2	H2C5	z	2
H2C5_x_3	H2C5	x	3
H2C5_y_3	H2C5	y	3
H2C5_z_3	H2C5	z	3
H2C5_x_4	H2C5	x	4
H2C5_y_4	H2C5	y	4
H2C5_z_4	H2C5	z	4
H1C10_x_1	H1C10	x	1
H1C10_y_1	H1C10	y	1
H1C10_z_1	H1C10	z	1
H1C10_x_2	H1C10	x	2
H1C10_y_2	H1C10	y	2
H1C10_z_2	H1C10	z	2
H1C10_x_3	H1C10	x	3
H1C10_y_3	H1C10	y	3
H1C10_z_3	H1C10	z	3
H1C10_x_4	H1C10	x	4
H1C10_y_4	H1C10	y	4
H1C10_z_4	H1C10	z	4
H1C12_x_1	H1C12	x	1
H1C12_y_1	H1C12	y	1
H1C12_z_1	H1C12	z	1
H1C12_x_2	H1C12	x	2
H1C12_y_2	H1C12	y	2
H1C12_z_2	H1C12	z	2
H1C12_x_3	H1C12	x	3
H1C12_y_3	H1C12	y	3
H1C12_z_3	H1C12	z	3
H1C12_x_4	H1C12	x	4
H1C12_y_4	H1C12	y	4
H1C12_z_4	H1C12	z	4
H2C12_x_1	H2C12	x	1
H2C12_y_1	H2C12	y	1
H2C12_z_1	H2C12	z	1
H2C12_x_2	H2C12	x	2
H2C12_y_2	H2C12	y	2
H2C12_z_2	H2C12	z	2
H2C12_x_3	H2C12	x	3
H2C12_y_3	H2C12	y	3
H2C12_z_3	H2C12	z	3
H2C12_x_4	H2C12	x	4
H2C12_y_4	H2C12	y	4
H2C12_z_4	H2C12	z	4
H1C11_x_1	H1C11	x	1
H1C11_y_1	H1C11	y	1
H1C11_z_1	H1C11	z	1
H1C11_x_2	H1C11	x	2
H1C11_y_2	H1C11	y	2
H1C11_z_2	H1C11	z	2
H1C11_x_3	H1C11	x	3
H1C11_y_3	H1C11	y	3
H1C11_z_3	H1C11	z	3
H1C11_x_4	H1C11	x	4
H1C11_y_4	H1C11	y	4
H1C11_z_4	H1C11	z	4
H2C11_x_1	H2C11	x	1
H2C11_y_1	H2C11	y	1
H2C11_z_1	H2C11	z	1
H2C11_x_2	H2C11	x	2
H2C11_y_2	H2C11	y	2
H2C11_z_2	H2C11	z	2
H2C11_x_3	H2C11	x	3
H2C11_y_3	H2C11	y	3
H2C11_z_3	H2C11	z	3
H2C11_x_4	H2C11	x	4
H2C11_y_4	H2C11	y	4
H2C11_z_4	H2C11	z	4
H1C4_x_1	H1C4	x	1
H1C4_y_1	H1C4	y	1
H1C4_z_1	H1C4	z	1
H1C4_x_2	H1C4	x	2
H1C4_y_2	H1C4	y	2
H1C4_z_2	H1C4	z	2
H1C4_x_3	H1C4	x	3
H1C4_y_3	H1C4	y	3
H1C4_z_3	H1C4	z	3
H1C4_x_4	H1C4	x	4
H1C4_y_4	H1C4	y	4
H1C4_z_4	H1C4	z	4
H2C4_x_1	H2C4	x	1
H2C4_y_1	H2C4	y	1
H2C4_z_1	H2C4	z	1
H2C4_x_2	H2C4	x	2
H2C4_y_2	H2C4	y	2
H2C4_z_2	H2C4	z	2
H2C4_x_3	H2C4	x	3
H2C4_y_3	H2C4	y	3
H2C4_z_3	H2C4	z	3
H2C4_x_4	H2C4	x	4
H2C4_y_4	H2C4	y	4
H2C4_z_4	H2C4	z	4
H1C3_x_1	H1C3	x	1
H1C3_y_1	H1C3	y	1
H1C3_z_1	H1C3	z	1
H1C3_x_2	H1C3	x	2
H1C3_y_2	H1C3	y	2
H1C3_z_2	H1C3	z	2
H1C3_x_3	H1C3	x	3
H1C3_y_3	H1C3	y	3
H1C3_z_3	H1C3	z	3
H1C3_x_4	H1C3	x	4
H1C3_y_4	H1C3	y	4
H1C3_z_4	H1C3	z	4
H2C3_x_1	H2C3	x	1
H2C3_y_1	H2C3	y	1
H2C3_z_1	H2C3	z	1
H2C3_x_2	H2C3	x	2
H2C3_y_2	H2C3	y	2
H2C3_z_2	H2C3	z	2
H2C3_x_3	H2C3	x	3
H2C3_y_3	H2C3	y	3
H2C3_z_3	H2C3	z	3
H2C3_x_4	H2C3	x	4
H2C3_y_4	H2C3	y	4
H2C3_z_4	H2C3	z	4
H1C2_x_1	H1C2	x	1
H1C2_y_1	H1C2	y	1
H1C2_z_1	H1C2	z	1
H1C2_x_2	H1C2	x	2
H1C2_y_2	H1C2	y	2
H1C2_z_2	H1C2	z	2
H1C2_x_3	H1C2	x	3
H1C2_y_3	H1C2	y	3
H1C2_z_3	H1C2	z	3
H1C2_x_4	H1C2	x	4
H1C2_y_4	H1C2	y	4
H1C2_z_4	H1C2	z	4
H2C2_x_1	H2C2	x	1
H2C2_y_1	H2C2	y	1
H2C2_z_1	H2C2	z	1
H2C2_x_2	H2C2	x	2
H2C2_y_2	H2C2	y	2
H2C2_z_2	H2C2	z	2
H2C2_x_3	H2C2	x	3
H2C2_y_3	H2C2	y	3
H2C2_z_3	H2C2	z	3
H2C2_x_4	H2C2	x	4
H2C2_y_4	H2C2	y	4
H2C2_z_4	H2C2	z	4
H1C1_x_1	H1C1	x	1
H1C1_y_1	H1C1	y	1
H1C1_z_1	H1C1	z	1
H1C1_x_2	H1C1	x	2
H1C1_y_2	H1C1	y	2
H1C1_z_2	H1C1	z	2
H1C1_x_3	H1C1	x	3
H1C1_y_3	H1C1	y	3
H1C1_z_3	H1C1	z	3
H1C1_x_4	H1C1	x	4
H1C1_y_4	H1C1	y	4
H1C1_z_4	H1C1	z	4
H2C1_x_1	H2C1	x	1
H2C1_y_1	H2C1	y	1
H2C1_z_1	H2C1	z	1
H2C1_x_2	H2C1	x	2
H2C1_y_2	H2C1	y	2
H2C1_z_2	H2C1	z	2
H2C1_x_3	H2C1	x	3
H2C1_y_3	H2C1	y	3
H2C1_z_3	H2C1	z	3
H2C1_x_4	H2C1	x	4
H2C1_y_4	H2C1	y	4
H2C1_z_4	H2C1	z	4
H3C1_x_1	H3C1	x	1
H3C1_y_1	H3C1	y	1
H3C1_z_1	H3C1	z	1
H3C1_x_2	H3C1	x	2
H3C1_y_2	H3C1	y	2
H3C1_z_2	H3C1	z	2
H3C1_x_3	H3C1	x	3
H3C1_y_3	H3C1	y	3
H3C1_z_3	H3C1	z	3
H3C1_x_4	H3C1	x	4
H3C1_y_4	H3C1	y	4
H3C1_z_4	H3C1	z	4

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

Modulation code	Cosine coefficient	Sine coefficient
N1_x_1	-0.0337(2)	-0.0380(2)
N1_y_1	0.0790(2)	-0.0510(2)
N1_z_1	0.02215(5)	0.02464(5)
N1_x_2	-0.0011(3)	0.0036(3)
N1_y_2	-0.0015(2)	0.0016(2)
N1_z_2	-0.00054(5)	-0.00089(5)
N1_x_3	-0.0033(3)	0
N1_y_3	-0.0011(2)	-0.0028(2)
N1_z_3	0.00059(6)	-0.00040(5)
N1_x_4	0.0011(3)	0
N1_y_4	0	-0.00122(19)
N1_z_4	0	0
O3_x_1	-0.0009(2)	-0.0576(2)
O3_y_1	0.00858(16)	0.00241(15)
O3_z_1	0.00565(4)	0.03721(4)
O3_x_2	0	0
O3_y_2	0	-0.00277(15)
O3_z_2	-0.00036(4)	-0.00096(4)
O3_x_3	0	-0.0009(2)
O3_y_3	0	0
O3_z_3	0	0.00068(5)
O3_x_4	0	0
O3_y_4	0	0
O3_z_4	0	-0.00012(4)
N2_x_1	-0.0272(2)	-0.0465(2)
N2_y_1	0.06003(19)	-0.02080(19)
N2_z_1	0.01768(5)	0.03217(4)
N2_x_2	-0.0014(2)	0.0019(2)
N2_y_2	-0.00239(19)	0
N2_z_2	-0.00059(5)	-0.00110(5)
N2_x_3	-0.0025(3)	0
N2_y_3	0	0
N2_z_3	0.00073(6)	0
N2_x_4	0	0
N2_y_4	0	0
N2_z_4	-0.00018(6)	0
C7_x_1	-0.0317(3)	-0.0254(3)
C7_y_1	0.0829(2)	-0.0842(2)
C7_z_1	0.02231(5)	0.01576(5)
C7_x_2	-0.0031(3)	0.0059(3)
C7_y_2	0	0.0026(2)
C7_z_2	-0.00048(5)	-0.00095(5)
C7_x_3	-0.0034(3)	0
C7_y_3	-0.0022(3)	-0.0021(3)
C7_z_3	0	0
C7_x_4	0	0
C7_y_4	0	-0.00178(16)
C7_z_4	0	0
O2_x_1	-0.0064(2)	-0.0536(2)
O2_y_1	0.01673(16)	0
O2_z_1	0.00697(5)	0.03717(4)
O2_x_2	0	0.0014(2)
O2_y_2	0	-0.00317(16)
O2_z_2	-0.00048(4)	-0.00084(4)
O2_x_3	0	-0.0018(3)
O2_y_3	0	0
O2_z_3	0.00056(5)	0.00033(5)
O2_x_4	0	0
O2_y_4	0	0
O2_z_4	0	0.00020(4)
C8_x_1	-0.0368(3)	-0.0346(3)
C8_y_1	0.0889(2)	-0.0628(2)
C8_z_1	0.02424(6)	0.02124(6)
C8_x_2	0	0.0040(3)
C8_y_2	-0.0028(2)	0.0040(2)
C8_z_2	-0.00064(6)	-0.00080(5)
C8_x_3	-0.0042(3)	0
C8_y_3	0	-0.0033(3)
C8_z_3	0.00059(6)	-0.00051(6)
C8_x_4	0.0007(2)	0
C8_y_4	0	-0.00141(17)
C8_z_4	0	0
O1_x_1	-0.02920(19)	-0.04040(19)
O1_y_1	0.06676(16)	-0.04078(16)
O1_z_1	0.01933(4)	0.02798(4)
O1_x_2	-0.0013(2)	0.0020(2)
O1_y_2	-0.00239(17)	0.00197(17)
O1_z_2	-0.00064(4)	-0.00116(4)
O1_x_3	-0.0024(2)	-0.0009(2)
O1_y_3	-0.0007(2)	-0.0017(2)
O1_z_3	0.00075(5)	0
O1_x_4	0	0
O1_y_4	0	-0.0010(2)
O1_z_4	0	0.00024(5)
C6_x_1	-0.0330(3)	-0.0169(3)
C6_y_1	0.0891(2)	-0.0975(2)
C6_z_1	0.02311(5)	0.01192(5)
C6_x_2	-0.0024(3)	0.0072(3)
C6_y_2	0	0.0039(3)
C6_z_2	-0.00062(5)	-0.00087(5)
C6_x_3	-0.0037(3)	0
C6_y_3	-0.0021(3)	-0.0018(3)
C6_z_3	0	0
C6_x_4	0	0
C6_y_4	0	-0.00183(16)
C6_z_4	0	0
C5_x_1	-0.0259(3)	-0.0052(3)
C5_y_1	0.0765(3)	-0.1211(2)
C5_z_1	0.02070(5)	0.00690(5)
C5_x_2	-0.0032(3)	0.0097(3)
C5_y_2	0.0015(3)	0.0031(3)
C5_z_2	-0.00064(5)	-0.00069(5)
C5_x_3	-0.0045(3)	-0.0014(3)
C5_y_3	-0.0039(3)	0
C5_z_3	-0.00035(6)	0.00026(6)
C5_x_4	0	0
C5_y_4	0	-0.00155(16)
C5_z_4	0	0
C10_x_1	-0.0160(3)	-0.0501(3)
C10_y_1	0.0370(2)	-0.0086(2)
C10_z_1	0.01217(6)	0.03429(5)
C10_x_2	-0.0012(3)	0
C10_y_2	-0.0016(2)	-0.0012(2)
C10_z_2	-0.00061(6)	-0.00109(6)
C10_x_3	0	-0.0014(4)
C10_y_3	0	0
C10_z_3	0.00086(7)	0.00043(7)
C10_x_4	0	0
C10_y_4	0	0
C10_z_4	0	0
C9_x_1	-0.0300(3)	-0.0416(3)
C9_y_1	0.0684(2)	-0.0382(2)
C9_z_1	0.01966(6)	0.02822(5)
C9_x_2	0	0.0025(3)
C9_y_2	-0.0020(2)	0.0013(2)
C9_z_2	-0.00065(6)	-0.00089(6)
C9_x_3	-0.0024(3)	0
C9_y_3	0	-0.0017(3)
C9_z_3	0.00065(7)	0
C9_x_4	0	0
C9_y_4	0	0
C9_z_4	0	0
C12_x_1	-0.0038(3)	-0.0570(3)
C12_y_1	0.0131(2)	0.0036(2)
C12_z_1	0.00578(6)	0.03609(6)
C12_x_2	-0.0014(3)	0
C12_y_2	0	-0.0018(2)
C12_z_2	-0.00018(6)	-0.00100(6)
C12_x_3	0	-0.0013(3)
C12_y_3	0	0
C12_z_3	0	0.00069(7)
C12_x_4	0	0
C12_y_4	0	0
C12_z_4	0	0
C11_x_1	-0.0154(3)	-0.0482(3)
C11_y_1	0.0364(2)	-0.0122(2)
C11_z_1	0.01218(6)	0.03509(6)
C11_x_2	-0.0004	0.0021(3)
C11_y_2	-0.0016(2)	-0.0015(2)
C11_z_2	-0.00069(6)	-0.00094(6)
C11_x_3	0	-0.0026(4)
C11_y_3	0	0
C11_z_3	0.00087(7)	0
C11_x_4	0	0
C11_y_4	0	0
C11_z_4	0	0.00018(5)
C4_x_1	-0.0227(3)	0.0028(3)
C4_y_1	0.0747(3)	-0.1332(3)
C4_z_1	0.01964(5)	0.00353(5)
C4_x_2	-0.0031(3)	0.0111(3)
C4_y_2	0.0021(3)	0.0040(3)
C4_z_2	-0.00062(5)	-0.00061(5)
C4_x_3	-0.0035(3)	0
C4_y_3	-0.0042(3)	-0.0018(3)
C4_z_3	-0.00035(6)	0.00031(6)
C4_x_4	0	-0.0009(3)
C4_y_4	0	-0.00116(19)
C4_z_4	0	0
C3_x_1	-0.0118(3)	0.0141(3)
C3_y_1	0.0530(3)	-0.1539(3)
C3_z_1	0.01509(5)	-0.00058(5)
C3_x_2	-0.0015(3)	0.0129(3)
C3_y_2	0.0014(3)	0.0032(3)
C3_z_2	-0.00056(5)	0
C3_x_3	-0.0035(3)	0
C3_y_3	-0.0030(3)	0
C3_z_3	0	0.00059(6)
C3_x_4	0	-0.0016(3)
C3_y_4	0	-0.00044(18)
C3_z_4	0	0
C2_x_1	-0.0080(3)	0.0198(3)
C2_y_1	0.0440(3)	-0.1644(3)
C2_z_1	0.01252(6)	-0.00405(6)
C2_x_2	0	0.0160(3)
C2_y_2	0.0023(3)	0.0021(3)
C2_z_2	-0.00094(5)	-0.00027(5)
C2_x_3	-0.0027(3)	-0.0022(3)
C2_y_3	-0.0024(3)	0
C2_z_3	0	0.00034(5)
C2_x_4	0	-0.0022(2)
C2_y_4	0	-0.00020(11)
C2_z_4	0	0
C1_x_1	-0.0014(3)	0.0287(4)
C1_y_1	0.0237(3)	-0.1766(3)
C1_z_1	0.00744(6)	-0.00667(6)
C1_x_2	0	0.0176(3)
C1_y_2	0.0025(3)	0.0011(3)
C1_z_2	-0.00057(6)	0
C1_x_3	-0.0023(3)	-0.0019(3)
C1_y_3	-0.0026(3)	0.0017(3)
C1_z_3	0.00029(5)	0.00048(5)
C1_x_4	0	-0.0029(3)
C1_y_4	0	0
C1_z_4	0	0
H1O2_x_1	0.0087	-0.0061
H1O2_y_1	-0.0074	-0.055
H1O2_z_1	0.0134	0.0363
H1O2_x_2	0.0121	-0.034
H1O2_y_2	-0.0153	0.035
H1O2_z_2	-0.005	-0.0125
H1O2_x_3	0.0037	-0.0122
H1O2_y_3	0.0071	0.0024
H1O2_z_3	0.002	-0.0007
H1O2_x_4	-0.0004	-0.0026
H1O2_y_4	-0.0059	0.001
H1O2_z_4	-0.0003	-0.002
H1N1_x_1	-0.0345	-0.0375
H1N1_y_1	0.0802	-0.0522
H1N1_z_1	0.0226	0.0244
H1N1_x_2	-0.0012	0.0039
H1N1_y_2	-0.0008	0.0006
H1N1_z_2	-0.0004	-0.001
H1N1_x_3	-0.0032	0.0002
H1N1_y_3	-0.0016	-0.0032
H1N1_z_3	0.0004	-0.0006
H1N1_x_4	0.0011	0.0001
H1N1_y_4	0	-0.0016
H1N1_z_4	0	-0.0001
H1N2_x_1	-0.0298	-0.0443
H1N2_y_1	0.0678	-0.0185
H1N2_z_1	0.0197	0.0331
H1N2_x_2	-0.001	0.0018
H1N2_y_2	-0.0033	-0.0004
H1N2_z_2	-0.0006	-0.001
H1N2_x_3	-0.0026	0.0003
H1N2_y_3	0	0.0005
H1N2_z_3	0.0006	0
H1N2_x_4	0	0
H1N2_y_4	-0.0003	0
H1N2_z_4	-0.0003	0
H1O3_x_1	0.0043	-0.0634
H1O3_y_1	0.0001	0.002
H1O3_z_1	0.0035	0.0391
H1O3_x_2	-0.0031	-0.0027
H1O3_y_2	0.0025	-0.0017
H1O3_z_2	0.0005	-0.0003
H1O3_x_3	0.0006	-0.0023
H1O3_y_3	-0.0009	0.0012
H1O3_z_3	-0.0001	0.001
H1O3_x_4	-0.0008	-0.0001
H1O3_y_4	0.0005	0.0002
H1O3_z_4	0.0002	-0.0001
H1C7_x_1	-0.0436	-0.0217
H1C7_y_1	0.0637	-0.1101
H1C7_z_1	0.0238	0.0144
H1C7_x_2	0.0002	0.0048
H1C7_y_2	0.0015	0.0014
H1C7_z_2	-0.0007	-0.0008
H1C7_x_3	-0.0041	0.0029
H1C7_y_3	-0.0039	0.0003
H1C7_z_3	-0.0001	0
H1C7_x_4	0	-0.0001
H1C7_y_4	-0.0009	-0.0016
H1C7_z_4	0	0
H2C7_x_1	-0.018	-0.0231
H2C7_y_1	0.0889	-0.0624
H2C7_z_1	0.0193	0.0157
H2C7_x_2	-0.0064	0.0062
H2C7_y_2	0.0004	0.0013
H2C7_z_2	0	-0.001
H2C7_x_3	-0.0005	-0.0018
H2C7_y_3	-0.0011	-0.003
H2C7_z_3	-0.0004	0.0001
H2C7_x_4	0	0.0002
H2C7_y_4	0.001	-0.0016
H2C7_z_4	0	0
H1C8_x_1	-0.0181	-0.0334
H1C8_y_1	0.0978	-0.0334
H1C8_z_1	0.0229	0.0232
H1C8_x_2	-0.0035	0.0049
H1C8_y_2	-0.0053	0.0035
H1C8_z_2	-0.0005	-0.0009
H1C8_x_3	-0.0016	-0.0024
H1C8_y_3	0.003	-0.0031
H1C8_z_3	0.0009	-0.0002
H1C8_x_4	0.0006	0.0005
H1C8_y_4	0.0006	-0.0011
H1C8_z_4	0	0
H2C8_x_1	-0.0576	-0.0304
H2C8_y_1	0.0854	-0.0861
H2C8_z_1	0.0285	0.0203
H2C8_x_2	0.0026	0.0012
H2C8_y_2	-0.0023	0.0065
H2C8_z_2	-0.001	-0.0005
H2C8_x_3	-0.0051	0.005
H2C8_y_3	-0.0013	-0.0036
H2C8_z_3	0.0005	-0.0011
H2C8_x_4	0.0007	-0.0006
H2C8_y_4	-0.0008	-0.0012
H2C8_z_4	0	0
H1C6_x_1	-0.0481	-0.0131
H1C6_y_1	0.0785	-0.1174
H1C6_z_1	0.0264	0.011
H1C6_x_2	0.0004	0.0066
H1C6_y_2	0.001	0.0054
H1C6_z_2	-0.001	-0.0008
H1C6_x_3	-0.0048	0.0026
H1C6_y_3	-0.0024	-0.0008
H1C6_z_3	0.0002	-0.0003
H1C6_x_4	0.0001	0
H1C6_y_4	-0.0009	-0.0015
H1C6_z_4	0	0
H2C6_x_1	-0.0181	-0.018
H2C6_y_1	0.1068	-0.0676
H2C6_z_1	0.0223	0.0132
H2C6_x_2	-0.0056	0.0067
H2C6_y_2	-0.0015	0.004
H2C6_z_2	-0.0003	-0.0011
H2C6_x_3	-0.0019	-0.0022
H2C6_y_3	0.0002	-0.0031
H2C6_z_3	0	0
H2C6_x_4	0.0001	-0.0001
H2C6_y_4	0.001	-0.0016
H2C6_z_4	0	0
H1C5_x_1	-0.0316	-0.0042
H1C5_y_1	0.0486	-0.144
H1C5_z_1	0.0222	0.0055
H1C5_x_2	0.0002	0.0094
H1C5_y_2	0.0027	0.0023
H1C5_z_2	-0.0009	-0.0004
H1C5_x_3	-0.0045	0.0025
H1C5_y_3	-0.0039	0.0029
H1C5_z_3	-0.0001	0.0005
H1C5_x_4	-0.0002	-0.0001
H1C5_y_4	-0.0008	-0.0012
H1C5_z_4	0	0
H2C5_x_1	-0.0194	-0.0027
H2C5_y_1	0.0923	-0.1027
H2C5_z_1	0.0185	0.0069
H2C5_x_2	-0.0061	0.009
H2C5_y_2	0.0011	0.0023
H2C5_z_2	-0.0004	-0.0007
H2C5_x_3	-0.0012	-0.0037
H2C5_y_3	-0.0042	-0.0012
H2C5_z_3	-0.0008	0.0001
H2C5_x_4	0.0001	-0.0001
H2C5_y_4	0.0007	-0.0014
H2C5_z_4	0	0
H1C10_x_1	-0.0159	-0.049
H1C10_y_1	0.0347	-0.0113
H1C10_z_1	0.0124	0.0339
H1C10_x_2	-0.001	-0.0001
H1C10_y_2	-0.0018	-0.0006
H1C10_z_2	-0.0008	-0.0011
H1C10_x_3	0.0001	-0.002
H1C10_y_3	-0.0009	0.0009
H1C10_z_3	0.0011	0.0004
H1C10_x_4	-0.0002	0.0001
H1C10_y_4	0.0002	0
H1C10_z_4	0.0001	-0.0001
H1C12_x_1	-0.0004	-0.0552
H1C12_y_1	0.0143	0.0054
H1C12_z_1	0.0056	0.0361
H1C12_x_2	-0.0011	0.0001
H1C12_y_2	0	-0.0014
H1C12_z_2	-0.0002	-0.0009
H1C12_x_3	0.0005	-0.001
H1C12_y_3	0.0001	0
H1C12_z_3	-0.0003	0.0005
H1C12_x_4	0	0
H1C12_y_4	0	0
H1C12_z_4	0	0
H2C12_x_1	-0.0003	-0.0602
H2C12_y_1	-0.0018	0.0048
H2C12_z_1	0.0017	0.0361
H2C12_x_2	-0.0005	-0.0008
H2C12_y_2	0.0006	-0.0017
H2C12_z_2	-0.0001	-0.0011
H2C12_x_3	-0.0006	-0.0015
H2C12_y_3	0.0003	0.0003
H2C12_z_3	-0.0001	0.0007
H2C12_x_4	0.0001	0.0005
H2C12_y_4	-0.0001	-0.0002
H2C12_z_4	0	0
H1C11_x_1	-0.0231	-0.0421
H1C11_y_1	0.0459	-0.0292
H1C11_z_1	0.0165	0.0338
H1C11_x_2	0.0003	0.003
H1C11_y_2	-0.0025	-0.0006
H1C11_z_2	-0.0009	-0.0008
H1C11_x_3	-0.0016	-0.0033
H1C11_y_3	0.0002	-0.0003
H1C11_z_3	0.0007	-0.0004
H1C11_x_4	0.0004	0.0006
H1C11_y_4	-0.0002	-0.0002
H1C11_z_4	0.0001	0.0001
H2C11_x_1	-0.0156	-0.0498
H2C11_y_1	0.0384	-0.0086
H2C11_z_1	0.012	0.0355
H2C11_x_2	-0.0006	0.0014
H2C11_y_2	-0.0014	-0.001
H2C11_z_2	-0.0007	-0.0008
H2C11_x_3	0	-0.002
H2C11_y_3	0.0003	-0.0006
H2C11_z_3	0.0011	-0.0001
H2C11_x_4	0	-0.0001
H2C11_y_4	-0.0001	0.0002
H2C11_z_4	0	0.0002
H1C4_x_1	-0.0357	0.0056
H1C4_y_1	0.0554	-0.1489
H1C4_z_1	0.0228	0.0026
H1C4_x_2	0.0004	0.0114
H1C4_y_2	0.0037	0.0047
H1C4_z_2	-0.0009	-0.0006
H1C4_x_3	-0.0014	0.0027
H1C4_y_3	-0.0049	-0.0006
H1C4_z_3	-0.0005	0.0003
H1C4_x_4	-0.0005	-0.0007
H1C4_y_4	-0.0007	-0.0012
H1C4_z_4	0	0
H2C4_x_1	-0.0122	0.0025
H2C4_y_1	0.1038	-0.1066
H2C4_z_1	0.0189	0.0045
H2C4_x_2	-0.0054	0.01
H2C4_y_2	0.0014	0.0041
H2C4_z_2	-0.0003	-0.0009
H2C4_x_3	-0.0036	-0.0032
H2C4_y_3	-0.0034	-0.0044
H2C4_z_3	-0.0005	0
H2C4_x_4	0.0007	-0.001
H2C4_y_4	0.0008	-0.0012
H2C4_z_4	0	0.0001
H1C3_x_1	-0.0153	0.015
H1C3_y_1	0.0149	-0.1706
H1C3_z_1	0.0163	-0.0012
H1C3_x_2	0.0035	0.0141
H1C3_y_2	0.0019	0.0032
H1C3_z_2	-0.0002	0.0006
H1C3_x_3	-0.002	0.0021
H1C3_y_3	-0.0017	0.0018
H1C3_z_3	0.0003	0.0005
H1C3_x_4	-0.0008	-0.0011
H1C3_y_4	-0.0001	-0.0001
H1C3_z_4	0	0
H2C3_x_1	-0.0085	0.015
H2C3_y_1	0.0781	-0.1377
H2C3_z_1	0.0128	-0.0009
H2C3_x_2	-0.0044	0.0109
H2C3_y_2	0.0002	0.0028
H2C3_z_2	-0.0005	0.0001
H2C3_x_3	-0.0028	-0.0036
H2C3_y_3	-0.0036	-0.0005
H2C3_z_3	-0.0001	0.0008
H2C3_x_4	0.0009	-0.0015
H2C3_y_4	0.0002	-0.0002
H2C3_z_4	0	0
H1C2_x_1	-0.0123	0.0256
H1C2_y_1	0.0138	-0.1758
H1C2_z_1	0.0148	-0.005
H1C2_x_2	0.0049	0.0156
H1C2_y_2	0.0036	0.0016
H1C2_z_2	-0.0011	0
H1C2_x_3	-0.0026	0.001
H1C2_y_3	-0.0021	-0.0001
H1C2_z_3	-0.0001	0.0002
H1C2_x_4	-0.0012	-0.0019
H1C2_y_4	-0.0002	-0.0003
H1C2_z_4	0	0
H2C2_x_1	-0.0054	0.016
H2C2_y_1	0.0788	-0.1459
H2C2_z_1	0.0121	-0.0042
H2C2_x_2	-0.0057	0.0135
H2C2_y_2	0.0013	0.0025
H2C2_z_2	-0.001	-0.001
H2C2_x_3	-0.0014	-0.0039
H2C2_y_3	-0.002	-0.0017
H2C2_z_3	-0.0001	0.0003
H2C2_x_4	0.0013	-0.0019
H2C2_y_4	0.0002	-0.0003
H2C2_z_4	0	0
H1C1_x_1	0.0005	0.035
H1C1_y_1	0.0157	-0.189
H1C1_z_1	0.006	-0.0102
H1C1_x_2	0.0031	0.0191
H1C1_y_2	-0.0052	-0.0021
H1C1_z_2	-0.0027	-0.0006
H1C1_x_3	-0.0023	-0.0016
H1C1_y_3	-0.0025	0.0019
H1C1_z_3	0.0004	0.0008
H1C1_x_4	0.0003	-0.0027
H1C1_y_4	-0.0003	-0.0004
H1C1_z_4	0	0
H2C1_x_1	0.0024	0.0164
H2C1_y_1	0.0547	-0.1561
H2C1_z_1	0.0054	-0.0071
H2C1_x_2	-0.0178	0.0081
H2C1_y_2	0.0099	0.0068
H2C1_z_2	-0.0002	0
H2C1_x_3	-0.0014	-0.0023
H2C1_y_3	-0.0029	-0.0005
H2C1_z_3	0.0002	0.0006
H2C1_x_4	0.0017	-0.0031
H2C1_y_4	-0.0001	0.0004
H2C1_z_4	0	-0.0001
H3C1_x_1	0.0005	0.0408
H3C1_y_1	-0.0162	-0.186
H3C1_z_1	0.0082	-0.0047
H3C1_x_2	0.0174	0.0172
H3C1_y_2	0.0019	0.0007
H3C1_z_2	0.0016	0.0004
H3C1_x_3	-0.0029	-0.0017
H3C1_y_3	-0.0007	0.0039
H3C1_z_3	0.0004	0.0002
H3C1_x_4	-0.0015	-0.0022
H3C1_y_4	0.0002	0.0001
H3C1_z_4	0.0001	0

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

Modulation code	Atom site label	Tensor element	Wave vector code
N1_U11_1	N1	U11	1
N1_U22_1	N1	U22	1
N1_U33_1	N1	U33	1
N1_U12_1	N1	U12	1
N1_U13_1	N1	U13	1
N1_U23_1	N1	U23	1
N1_U11_2	N1	U11	2
N1_U22_2	N1	U22	2
N1_U33_2	N1	U33	2
N1_U12_2	N1	U12	2
N1_U13_2	N1	U13	2
N1_U23_2	N1	U23	2
O3_U11_1	O3	U11	1
O3_U22_1	O3	U22	1
O3_U33_1	O3	U33	1
O3_U12_1	O3	U12	1
O3_U13_1	O3	U13	1
O3_U23_1	O3	U23	1
O3_U11_2	O3	U11	2
O3_U22_2	O3	U22	2
O3_U33_2	O3	U33	2
O3_U12_2	O3	U12	2
O3_U13_2	O3	U13	2
O3_U23_2	O3	U23	2
N2_U11_1	N2	U11	1
N2_U22_1	N2	U22	1
N2_U33_1	N2	U33	1
N2_U12_1	N2	U12	1
N2_U13_1	N2	U13	1
N2_U23_1	N2	U23	1
N2_U11_2	N2	U11	2
N2_U22_2	N2	U22	2
N2_U33_2	N2	U33	2
N2_U12_2	N2	U12	2
N2_U13_2	N2	U13	2
N2_U23_2	N2	U23	2
C7_U11_1	C7	U11	1
C7_U22_1	C7	U22	1
C7_U33_1	C7	U33	1
C7_U12_1	C7	U12	1
C7_U13_1	C7	U13	1
C7_U23_1	C7	U23	1
C7_U11_2	C7	U11	2
C7_U22_2	C7	U22	2
C7_U33_2	C7	U33	2
C7_U12_2	C7	U12	2
C7_U13_2	C7	U13	2
C7_U23_2	C7	U23	2
O2_U11_1	O2	U11	1
O2_U22_1	O2	U22	1
O2_U33_1	O2	U33	1
O2_U12_1	O2	U12	1
O2_U13_1	O2	U13	1
O2_U23_1	O2	U23	1
O2_U11_2	O2	U11	2
O2_U22_2	O2	U22	2
O2_U33_2	O2	U33	2
O2_U12_2	O2	U12	2
O2_U13_2	O2	U13	2
O2_U23_2	O2	U23	2
C8_U11_1	C8	U11	1
C8_U22_1	C8	U22	1
C8_U33_1	C8	U33	1
C8_U12_1	C8	U12	1
C8_U13_1	C8	U13	1
C8_U23_1	C8	U23	1
C8_U11_2	C8	U11	2
C8_U22_2	C8	U22	2
C8_U33_2	C8	U33	2
C8_U12_2	C8	U12	2
C8_U13_2	C8	U13	2
C8_U23_2	C8	U23	2
O1_U11_1	O1	U11	1
O1_U22_1	O1	U22	1
O1_U33_1	O1	U33	1
O1_U12_1	O1	U12	1
O1_U13_1	O1	U13	1
O1_U23_1	O1	U23	1
O1_U11_2	O1	U11	2
O1_U22_2	O1	U22	2
O1_U33_2	O1	U33	2
O1_U12_2	O1	U12	2
O1_U13_2	O1	U13	2
O1_U23_2	O1	U23	2
C6_U11_1	C6	U11	1
C6_U22_1	C6	U22	1
C6_U33_1	C6	U33	1
C6_U12_1	C6	U12	1
C6_U13_1	C6	U13	1
C6_U23_1	C6	U23	1
C6_U11_2	C6	U11	2
C6_U22_2	C6	U22	2
C6_U33_2	C6	U33	2
C6_U12_2	C6	U12	2
C6_U13_2	C6	U13	2
C6_U23_2	C6	U23	2
C5_U11_1	C5	U11	1
C5_U22_1	C5	U22	1
C5_U33_1	C5	U33	1
C5_U12_1	C5	U12	1
C5_U13_1	C5	U13	1
C5_U23_1	C5	U23	1
C5_U11_2	C5	U11	2
C5_U22_2	C5	U22	2
C5_U33_2	C5	U33	2
C5_U12_2	C5	U12	2
C5_U13_2	C5	U13	2
C5_U23_2	C5	U23	2
C10_U11_1	C10	U11	1
C10_U22_1	C10	U22	1
C10_U33_1	C10	U33	1
C10_U12_1	C10	U12	1
C10_U13_1	C10	U13	1
C10_U23_1	C10	U23	1
C10_U11_2	C10	U11	2
C10_U22_2	C10	U22	2
C10_U33_2	C10	U33	2
C10_U12_2	C10	U12	2
C10_U13_2	C10	U13	2
C10_U23_2	C10	U23	2
C9_U11_1	C9	U11	1
C9_U22_1	C9	U22	1
C9_U33_1	C9	U33	1
C9_U12_1	C9	U12	1
C9_U13_1	C9	U13	1
C9_U23_1	C9	U23	1
C9_U11_2	C9	U11	2
C9_U22_2	C9	U22	2
C9_U33_2	C9	U33	2
C9_U12_2	C9	U12	2
C9_U13_2	C9	U13	2
C9_U23_2	C9	U23	2
C12_U11_1	C12	U11	1
C12_U22_1	C12	U22	1
C12_U33_1	C12	U33	1
C12_U12_1	C12	U12	1
C12_U13_1	C12	U13	1
C12_U23_1	C12	U23	1
C12_U11_2	C12	U11	2
C12_U22_2	C12	U22	2
C12_U33_2	C12	U33	2
C12_U12_2	C12	U12	2
C12_U13_2	C12	U13	2
C12_U23_2	C12	U23	2
C11_U11_1	C11	U11	1
C11_U22_1	C11	U22	1
C11_U33_1	C11	U33	1
C11_U12_1	C11	U12	1
C11_U13_1	C11	U13	1
C11_U23_1	C11	U23	1
C11_U11_2	C11	U11	2
C11_U22_2	C11	U22	2
C11_U33_2	C11	U33	2
C11_U12_2	C11	U12	2
C11_U13_2	C11	U13	2
C11_U23_2	C11	U23	2
C4_U11_1	C4	U11	1
C4_U22_1	C4	U22	1
C4_U33_1	C4	U33	1
C4_U12_1	C4	U12	1
C4_U13_1	C4	U13	1
C4_U23_1	C4	U23	1
C4_U11_2	C4	U11	2
C4_U22_2	C4	U22	2
C4_U33_2	C4	U33	2
C4_U12_2	C4	U12	2
C4_U13_2	C4	U13	2
C4_U23_2	C4	U23	2
C3_U11_1	C3	U11	1
C3_U22_1	C3	U22	1
C3_U33_1	C3	U33	1
C3_U12_1	C3	U12	1
C3_U13_1	C3	U13	1
C3_U23_1	C3	U23	1
C3_U11_2	C3	U11	2
C3_U22_2	C3	U22	2
C3_U33_2	C3	U33	2
C3_U12_2	C3	U12	2
C3_U13_2	C3	U13	2
C3_U23_2	C3	U23	2
C2_U11_1	C2	U11	1
C2_U22_1	C2	U22	1
C2_U33_1	C2	U33	1
C2_U12_1	C2	U12	1
C2_U13_1	C2	U13	1
C2_U23_1	C2	U23	1
C2_U11_2	C2	U11	2
C2_U22_2	C2	U22	2
C2_U33_2	C2	U33	2
C2_U12_2	C2	U12	2
C2_U13_2	C2	U13	2
C2_U23_2	C2	U23	2
C1_U11_1	C1	U11	1
C1_U22_1	C1	U22	1
C1_U33_1	C1	U33	1
C1_U12_1	C1	U12	1
C1_U13_1	C1	U13	1
C1_U23_1	C1	U23	1
C1_U11_2	C1	U11	2
C1_U22_2	C1	U22	2
C1_U33_2	C1	U33	2
C1_U12_2	C1	U12	2
C1_U13_2	C1	U13	2
C1_U23_2	C1	U23	2

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

Modulation code	Cosine coefficient	Sine coefficient
N1_U11_1	-0.0027(6)	0
N1_U22_1	0	0.0061(6)
N1_U33_1	-0.0068(7)	0.0095(7)
N1_U12_1	0.0022(5)	0
N1_U13_1	0.0010(5)	-0.0019(5)
N1_U23_1	0.0009(6)	0.0071(6)
N1_U11_2	0	0
N1_U22_2	0	0.0028(6)
N1_U33_2	0.0015(8)	-0.0039(8)
N1_U12_2	0	0
N1_U13_2	0	0.0008(6)
N1_U23_2	-0.0027(6)	0.0008(6)
O3_U11_1	0	0.0023(4)
O3_U22_1	-0.0020(5)	0
O3_U33_1	-0.0204(7)	0.0025(6)
O3_U12_1	0.0014(4)	0
O3_U13_1	0.0032(5)	-0.0016(4)
O3_U23_1	-0.0034(5)	0.0017(5)
O3_U11_2	0	0
O3_U22_2	0.0009(5)	0
O3_U33_2	0.0094(7)	-0.0039(6)
O3_U12_2	0	0
O3_U13_2	-0.0031(5)	0
O3_U23_2	0.0013(5)	-0.0002(5)
N2_U11_1	0	0
N2_U22_1	0	0.0054(6)
N2_U33_1	-0.0082(7)	0.0053(7)
N2_U12_1	0	-0.0013(4)
N2_U13_1	0	-0.0024(5)
N2_U23_1	-0.0013(5)	0.0059(5)
N2_U11_2	0	0
N2_U22_2	0	0
N2_U33_2	0.0055(7)	-0.0028(8)
N2_U12_2	0	-0.0011(4)
N2_U13_2	-0.0014(5)	0.0005(6)
N2_U23_2	-0.0004(6)	-0.0011(6)
C7_U11_1	0	0
C7_U22_1	0.0025(7)	0.0052(7)
C7_U33_1	-0.0065(8)	0.0082(8)
C7_U12_1	0	0
C7_U13_1	0.0027(6)	-0.0006(6)
C7_U23_1	0.0023(6)	0.0041(6)
C7_U11_2	0	0
C7_U22_2	0	0
C7_U33_2	0.0011(8)	-0.0019(8)
C7_U12_2	0.0016(6)	-0.0016(5)
C7_U13_2	-0.0012(6)	0
C7_U23_2	-0.0011(7)	-0.0003(7)
O2_U11_1	0.0027(5)	0.0023(6)
O2_U22_1	-0.0032(4)	0
O2_U33_1	-0.0163(7)	0.0045(6)
O2_U12_1	0	-0.0017(4)
O2_U13_1	0.0013(5)	-0.0003(5)
O2_U23_1	-0.0059(5)	0.0020(5)
O2_U11_2	0	0
O2_U22_2	0	0
O2_U33_2	0.0092(7)	-0.0041(7)
O2_U12_2	0	0
O2_U13_2	-0.0014(5)	-0.0020(5)
O2_U23_2	0.0013(5)	-0.0014(5)
C8_U11_1	0	0.000158
C8_U22_1	0	0.0046(7)
C8_U33_1	-0.0068(8)	0.0082(8)
C8_U12_1	0	0
C8_U13_1	0.0026(6)	-0.0008(6)
C8_U23_1	0.0019(6)	0.0072(7)
C8_U11_2	0	0
C8_U22_2	0	0
C8_U33_2	-0.0011(8)	-0.0054(9)
C8_U12_2	0	0
C8_U13_2	-0.0007(7)	0.0007(6)
C8_U23_2	-0.0038(7)	-0.0018(7)
O1_U11_1	-0.0017(5)	0
O1_U22_1	0	0.0044(5)
O1_U33_1	-0.0097(6)	0.0070(6)
O1_U12_1	0.0016(4)	0
O1_U13_1	0.0015(4)	-0.0002(4)
O1_U23_1	0.0006(5)	0.0046(5)
O1_U11_2	0	0
O1_U22_2	0	0
O1_U33_2	0.0017(6)	-0.0053(6)
O1_U12_2	0	0
O1_U13_2	0.0009(5)	0.0003(5)
O1_U23_2	-0.0020(5)	-0.0005(5)
C6_U11_1	0	0
C6_U22_1	0	0.0064(8)
C6_U33_1	-0.0038(7)	0.0066(8)
C6_U12_1	0.0021(5)	0
C6_U13_1	0.0017(6)	0
C6_U23_1	0.0037(7)	0.0040(7)
C6_U11_2	0	0
C6_U22_2	0	0
C6_U33_2	-0.0005(8)	-0.0030(8)
C6_U12_2	0	0
C6_U13_2	-0.0010(6)	0.0027(6)
C6_U23_2	-0.0034(7)	-0.0006(7)
C5_U11_1	0	0
C5_U22_1	0.0049(9)	0.0083(8)
C5_U33_1	-0.0031(8)	0.0049(8)
C5_U12_1	0	0
C5_U13_1	0.0013(6)	0
C5_U23_1	0.0040(7)	0.0065(7)
C5_U11_2	0	0
C5_U22_2	0	0
C5_U33_2	0.0007(8)	-0.0018(8)
C5_U12_2	0	0
C5_U13_2	0	0
C5_U23_2	-0.0036(7)	0.0007(7)
C10_U11_1	0	0
C10_U22_1	0	0.0027(7)
C10_U33_1	-0.0103(9)	0.0073(8)
C10_U12_1	0	-0.0015(5)
C10_U13_1	0.0005(6)	0
C10_U23_1	-0.0017(6)	0.0034(6)
C10_U11_2	0	-0.0031(7)
C10_U22_2	0.0016(6)	0
C10_U33_2	0.0032(10)	-0.0003(10)
C10_U12_2	0	0.0017(5)
C10_U13_2	-0.0016(7)	-0.0016(6)
C10_U23_2	0.0004(7)	-0.0013(7)
C9_U11_1	0	0
C9_U22_1	0	0.0011(6)
C9_U33_1	-0.0091(8)	0.0059(7)
C9_U12_1	0	0
C9_U13_1	0.0025(5)	0
C9_U23_1	0	0.0027(6)
C9_U11_2	0	0
C9_U22_2	0	0
C9_U33_2	0.0028(8)	-0.0060(8)
C9_U12_2	0	0
C9_U13_2	-0.0019(6)	-0.0005(6)
C9_U23_2	0.0005(6)	0
C12_U11_1	0	0
C12_U22_1	-0.0040(7)	0.0022(6)
C12_U33_1	-0.0143(10)	0.0032(8)
C12_U12_1	0.0018(5)	0
C12_U13_1	0.0014(6)	0
C12_U23_1	-0.0046(7)	0.0028(6)
C12_U11_2	0	0
C12_U22_2	0	0
C12_U33_2	0.0058(10)	-0.0030(9)
C12_U12_2	0	0
C12_U13_2	-0.0011(7)	0.0018(6)
C12_U23_2	0	-0.0006(7)
C11_U11_1	0	0
C11_U22_1	0	0
C11_U33_1	-0.0129(9)	0.0044(8)
C11_U12_1	0	0.0016(4)
C11_U13_1	0.0025(7)	-0.0014(6)
C11_U23_1	-0.0039(6)	0.0028(6)
C11_U11_2	0	0
C11_U22_2	0.0020(6)	0
C11_U33_2	0.0043(9)	-0.0021(9)
C11_U12_2	0	0
C11_U13_2	-0.0004(7)	0.0015(7)
C11_U23_2	-0.0028(7)	-0.0021(7)
C4_U11_1	0	0
C4_U22_1	0.0048(9)	0.0065(8)
C4_U33_1	0	0.0057(8)
C4_U12_1	0	0
C4_U13_1	0.0022(6)	-0.0019(6)
C4_U23_1	0.0073(7)	0.0049(7)
C4_U11_2	0.0029(7)	0
C4_U22_2	0	0
C4_U33_2	-0.0035(8)	-0.0005(7)
C4_U12_2	0	0
C4_U13_2	0.0004(6)	0.0014(6)
C4_U23_2	-0.0021(7)	0
C3_U11_1	-0.0026(7)	0
C3_U22_1	0.0084(11)	0.0036(8)
C3_U33_1	-0.0010(8)	0.0050(8)
C3_U12_1	0	0
C3_U13_1	0.0011(6)	0.0005(6)
C3_U23_1	0.0069(7)	0.0036(7)
C3_U11_2	0	0
C3_U22_2	0	0
C3_U33_2	-0.0003(7)	-0.0018(7)
C3_U12_2	0	0
C3_U13_2	0.0003(6)	-0.0009(6)
C3_U23_2	-0.0012(7)	0.0007(7)
C2_U11_1	0	0
C2_U22_1	0.0076(11)	0.0058(8)
C2_U33_1	0.0007(8)	0.0028(8)
C2_U12_1	0	0
C2_U13_1	0.0009(7)	-0.0015(6)
C2_U23_1	0.0086(8)	0.0045(7)
C2_U11_2	0	0
C2_U22_2	0	0
C2_U33_2	0.0003(8)	-0.0011(8)
C2_U12_2	0	-0.0016(7)
C2_U13_2	0.0012(7)	-0.0006(7)
C2_U23_2	-0.0039(8)	0.0014(8)
C1_U11_1	0	0
C1_U22_1	0.0075(13)	0.0036(9)
C1_U33_1	0.0008(9)	0.0028(9)
C1_U12_1	0	0
C1_U13_1	0	0
C1_U23_1	0.0103(8)	0.0029(8)
C1_U11_2	-0.0029(9)	0
C1_U22_2	0.0080(13)	0
C1_U33_2	-0.0014(9)	-0.0012(9)
C1_U12_2	0	0
C1_U13_2	0.0017(7)	-0.0007(7)
C1_U23_2	-0.0024(9)	0.0013(8)

3

Chemical data

Structural Formula Sum: C17 H36 N2 O [ Help ]

Formula weight: 284.5 Da [ Help ]

Absolute configuration: unk [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): C 1 2 1 [ Help ]

Space group name (Hall): C 2y [ Help ]

Space group nb.: 5 [ 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
3	x+1/2,y+1/2,z
4	-x+1/2,y+1/2,-z

a: 12.6611(16) Å [ Help ]

b: 4.5910(4) Å [ Help ]

c: 16.1506(14) Å [ Help ]

α: 90.020(7) ° [ Help ]

β: 93.995(9) ° [ Help ]

γ: 90.015(8) ° [ Help ]

Volume: 936.49(17) Å³ [ Help ]

Cell determination reflection Nb.: 1334 [ Help ]

θ(min) for cell determination: 3.2210 ° [ Help ]

θ(max) for cell determination: 25.8050 ° [ Help ]

Z: 2 [ Help ]

Cell measurement temperature: 175 K [ Help ]

μ: 0.062 mm^-1 [ Help ]

Minimum transmission factor: 0.44950 [ Help ]

Maximum transmission factor: 1.00000 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]

Refinement details

Total nb. of reflections: 1594 [ Help ]

Nb. of observed reflections: 1146 [ Help ]

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

Refinement based on: Fsqd [ Help ]

R(obs): 0.0471 [ Help ]

wR(obs): 0.1122 [ Help ]

R(all): 0.0655 [ Help ]

wR(all): 0.1284 [ Help ]

S(all): 1.1463 [ Help ]

S(obs): 1.1895 [ Help ]

Nb. of reflections: 1594 [ Help ]

Nb. of parameters: 94 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 70 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: calc w=1/[σ²(Fo²)+(0.06P)²+0.0000P] where P=(Fo²+2Fc²)/3 [ Help ]

Refinement of hydrogen atoms: mixed [ Help ]

Δ/σ(max): 0.0033 [ Help ]

Δ/σ(mean): 0.0004 [ Help ]

Δρ(max): 0.11 e_Å^-3 [ Help ]

Δρ(min): -0.12 e_Å^-3 [ Help ]

Extinction method: none [ Help ]

Absolute structure remarks: 626 of Friedel pairs used in the refinement [ 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
O1	O	0.5	0.2868	0.5	Uani	0.0453(8)	2	1	d	.	.	.
C9	C	0.5	0.5587(7)	0.5	Uani	0.0332(11)	2	1	d	.	.	.
N1	N	0.43815(14)	0.7144(6)	0.54824(11)	Uani	0.0375(6)	4	1	d	.	.	.
C7	C	0.38025(17)	0.5935(6)	0.61472(13)	Uani	0.0353(7)	4	1	d	.	.	.
C6	C	0.42993(17)	0.6801(7)	0.69950(13)	Uani	0.0389(8)	4	1	d	.	.	.
C5	C	0.54514(17)	0.5901(7)	0.71630(14)	Uani	0.0432(8)	4	1	d	.	.	.
C4	C	0.59341(18)	0.6834(7)	0.80025(14)	Uani	0.0475(9)	4	1	d	.	.	.
C3	C	0.70883(18)	0.6007(7)	0.81726(14)	Uani	0.0477(9)	4	1	d	.	.	.
C2	C	0.75632(19)	0.6963(7)	0.90121(15)	Uani	0.0593(10)	4	1	d	.	.	.
C1	C	0.8714(2)	0.6128(9)	0.91825(18)	Uani	0.0691(11)	4	1	d	.	.	.
H1C2	H	0.715501	0.617456	0.943867	Uiso	0.0711	4	1	d	.	.	.
H2C2	H	0.748895	0.903526	0.906565	Uiso	0.0711	4	1	d	.	.	.
H1C3	H	0.716498	0.393633	0.81182	Uiso	0.0572	4	1	d	.	.	.
H2C3	H	0.749518	0.680081	0.774595	Uiso	0.0572	4	1	d	.	.	.
H1C4	H	0.552738	0.60426	0.842966	Uiso	0.057	4	1	d	.	.	.
H2C4	H	0.585624	0.890185	0.80629	Uiso	0.057	4	1	d	.	.	.
H1C5	H	0.586317	0.667195	0.673612	Uiso	0.0518	4	1	d	.	.	.
H2C5	H	0.5511	0.382547	0.710891	Uiso	0.0518	4	1	d	.	.	.
H1C6	H	0.388661	0.601832	0.741971	Uiso	0.0467	4	1	d	.	.	.
H2C6	H	0.423634	0.886894	0.706585	Uiso	0.0467	4	1	d	.	.	.
C8	C	0.26431(17)	0.6806(7)	0.60402(14)	Uani	0.0455(8)	4	1	d	.	.	.
H3C8	H	0.258248	0.888129	0.609536	Uiso	0.0682	4	1	d	.	.	.
H2C8	H	0.225951	0.586605	0.645769	Uiso	0.0682	4	1	d	.	.	.
H1C8	H	0.235535	0.622257	0.550012	Uiso	0.0682	4	1	d	.	.	.
H1C7	H	0.38411	0.384886	0.611613	Uiso	0.0424	4	1	d	.	.	.
H1N1	H	0.4427(18)	0.887(6)	0.5429(13)	Uiso	0.045	4	1	d	.	.	.
H2C1	H	0.897339	0.690698	0.970968	Uiso	0.1037	4	1	d	.	.	.
H1C1	H	0.912157	0.690477	0.875366	Uiso	0.1037	4	1	d	.	.	.
H3C1	H	0.877746	0.404414	0.919226	Uiso	0.1037	4	1	d	.	.	.

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

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
O1	O	0.0501(15)	0.0157(10)	0.0721(16)	0	0.0192(11)	0
C9	C	0.0299(18)	0.0246(18)	0.045(2)	0	0.0022(13)	0
N1	N	0.0414(11)	0.0199(10)	0.0528(11)	0.0024(8)	0.0146(9)	0.0019(8)
C7	C	0.0339(13)	0.0240(11)	0.0488(14)	-0.0010(9)	0.0084(10)	0.0012(9)
C6	C	0.0346(13)	0.0342(12)	0.0487(14)	0.0010(10)	0.0083(10)	0.0017(10)
C5	C	0.0337(13)	0.0398(13)	0.0562(16)	0.0010(10)	0.0049(10)	0.0001(10)
C4	C	0.0394(14)	0.0491(15)	0.0540(15)	-0.0002(12)	0.0038(11)	0.0025(11)
C3	C	0.0353(14)	0.0494(15)	0.0580(16)	-0.0008(11)	0.0020(11)	0.0022(11)
C2	C	0.0452(16)	0.068(2)	0.0630(17)	0.0017(15)	-0.0048(12)	-0.0018(14)
C1	C	0.0404(16)	0.090(2)	0.0746(19)	-0.0018(15)	-0.0102(12)	0.0006(16)
C8	C	0.0353(13)	0.0443(14)	0.0570(16)	-0.0043(11)	0.0041(10)	-0.0011(12)

Deciphering unusually large modulations in two related organic hydroxy channel structures

van der Lee, Arie; Stroia, Ioan; Huang, Li-Bo; Licsandru, Erol; Kocsis, Istvan; Deleanu, Mihail; Hubschle, Christian; Barboiu, Mihail; Perez, Olivier

Acta Crystallographica Section B 82 375-390 (2026)

https://doi.org/10.1107/S2052520626004932

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1

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2

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3

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