Crystal structure of the high-pressure phase of the oxonitridosilicate chloride Ce₄[Si₄O_3 + xN_7 − x]Cl_1 − xO_x, x ≃ 0.2

The structural compression mechanism of Ce₄[Si₄O_3 + xN_7 − x]Cl_1 − xO_x, x ≃ 0.2, was investigated by in situ single-crystal synchrotron X-ray diffraction at pressures of 3.0, 8.5 and 8.6 GPa using the diamond–anvil cell technique. On increasing pressure the low-pressure cubic structure first undergoes only minor structural changes. Between 8.5 and 8.6 GPa a first-order phase transition occurs, accompanied by a change of the single-crystal colour from light orange to dark red. The main structural mechanisms, leading to a volume reduction of about 5% at the phase transition, are an increase in and a rearrangement of the Ce coordination, the loss of the Ce2, Ce3 split position, and a bending of some of the inter-polyhedral Si—N—Si angles in the arrangement of the corner-sharing Si tetrahedra. The latter is responsible for the short c axis of the orthorhombic high-pressure structure compared with the cell parameter of the cubic low-pressure structure.

Computing details

For all compounds, data collection: DIF4 (Eichhorn, 1987a); cell refinement: DIF4 (Eichhorn, 1987a); data reduction: REDUCE (Eichhorn, 1987b); AVSORT (Eichhorn, 1978); ABSORB v6.0 (Angel, 2004). Program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a) for 8.6GPa. For all compounds, program(s) used to refine structure: SHELXL97 (Sheldrick, 1997b); molecular graphics: ATOMS (Dowty, 1999).

Figures

(3.0GPa) cerium oxonitridosilicate chloride

Crystal data

Ce4Cl0.92N6.92O3.16Si4	Synchrotron radiation, λ = 0.45000 Å
Mr = 853.05	Cell parameters from 10 reflections
Cubic, P213	θ = 3.7–11.9°
a = 10.347 (4) Å	µ = 4.48 mm^−1
V = 1107.8 (7) Å^3	T = 293 K
Z = 4	Platelike, crystal was described in terms of coordinates of corners on the orthogonal phi-axis coordinate system of Busing and Levy (1967) (ie +Y along beam, +Z up at circles zero, +X to make right-handed set) with origin at the centre of the face of the incident-beam anvil loop is over x, y, z (mm) 0.082426 0.000000 0.127750 0.092000 0.040000 0.119000 0.071655 0.000000 0.132699 0.090000 0.000000 0.102000 0.098116 0.037494 0.096715 0.085334 0.000000 0.056894 0.093706 0.034644 0.060450 0.096619 0.038697 0.079564 0.048000 0.000000 0.014000 0.055975 0.039065 0.016326 -0.010984 0.000000 -0.003204 -0.006257 0.017214 -0.001825 0.045901 0.042720 0.013388 -0.023931 0.000000 0.018882 -0.015251 0.024601 0.017570 0.006709 0.000000 0.144507 0.037000 0.060000 0.124000 0.012334 0.060000 0.077570 0.052282 0.060000 0.121222 0.054000 0.060000 0.088000 0.032569 0.060000 0.053963 0.010000 0.060000 0.068000 0.019084 0.042390 0.131660, orange
F(000) = 1510	0.60 × 0.15 × 0.10 mm
Dx = 5.115 Mg m^−3

Data collection

HUBER diffractometer D3, HASYLAB/DESY	476 independent reflections
Radiation source: synchrotron HASYLAB/DESY	471 reflections with I > 2σ(I)
Si(111) double crystal monochromator	Rint = 0.051
Detector resolution: NaJ point detector pixels mm^-1	θmax = 14.0°, θmin = 1.8°
ω scan, continuous, fixed–phi method	h = −10→10
Absorption correction: gaussian Gaussian integration over a grid of 16 x 16 x 16 points = 4096 total grid points Based upon method of Burnham (1966) Data corrected for diamond-anvil cell absorption Note that exptl_absorpt_correction_tmin and _tmax the total correction factors applied to the intensities The individual factors are: range of dac transmission factors (min-max) 0.469 0.597 thickness of diamond anvil 1: 1.300 mm, mu = 0.0958 mm-1 thickness of platten 1: 4.000 mm, mu = 0.0334 mm-1 thickness of diamond anvil 2: 1.300 mm, mu = 0.0958 mm-1 thickness of platten 2: 4.000 mm, mu = 0.0334 mm-1 No gasket shadowing corrections were made	k = −8→10
Tmin = 0.360, Tmax = 0.482	l = −6→10
1712 measured reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0375P)^2 + 16.083P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.024	(Δ/σ)max = 0.019
wR(F^2) = 0.063	Δρmax = 0.90 e Å^−3
S = 1.02	Δρmin = −0.86 e Å^−3
476 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
37 parameters	Extinction coefficient: 0.0067 (8)
4 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.04 (12)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. 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 > σ(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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Ce1	0.81415 (6)	0.69428 (6)	0.04216 (6)	0.0073 (3)*
Ce2	0.0373 (17)	0.0373 (17)	0.0373 (17)	0.0074 (4)*	0.038 (2)
Ce3	0.10523 (7)	0.10523 (7)	0.10523 (7)	0.0074 (4)*	0.962 (2)
Si1	0.0776 (3)	0.7472 (3)	0.1965 (3)	0.0040 (7)*
Si2	0.4271 (3)	0.4271 (3)	0.4271 (3)	0.0035 (11)*
O1	0.3364 (7)	0.3364 (7)	0.3364 (7)	0.006 (3)*
Cl2	0.9284 (3)	0.9284 (3)	0.9284 (3)	0.0113 (13)*	0.922 (11)
O2	0.9284 (3)	0.9284 (3)	0.9284 (3)	0.0113 (13)*	0.078 (11)
O3	0.9261 (8)	0.7911 (9)	0.2353 (8)	0.010 (2)*	0.693 (4)
N3	0.9261 (8)	0.7911 (9)	0.2353 (8)	0.010 (2)*	0.307 (4)
N1	0.1282 (10)	0.6533 (10)	0.3258 (9)	0.009 (2)*
N2	0.0584 (9)	0.6345 (9)	0.0782 (9)	0.010 (2)*

Geometric parameters (Å, º)

Ce1—N3^i	2.279 (9)	Si1—O3^xx	1.681 (9)
Ce1—O3^i	2.279 (9)	Si1—N2	1.702 (10)
Ce1—O1^ii	2.483 (6)	Si1—N1	1.734 (10)
Ce1—O3	2.518 (8)	Si1—Ce3^xxi	3.154 (3)
Ce1—N2^iii	2.561 (9)	Si1—Ce1^xx	3.206 (3)
Ce1—N1^iii	2.580 (10)	Si1—Ce1^xvii	3.230 (3)
Ce1—N2^iv	2.629 (10)	Si1—Ce2^xxii	3.449 (6)
Ce1—O2^v	2.941 (3)	Si2—O1	1.626 (14)
Ce1—Cl2^v	2.941 (3)	Si2—N2^xxiii	1.695 (10)
Ce1—Si2^vi	3.188 (3)	Si2—N2^xxiv	1.695 (10)
Ce1—Si1^iv	3.206 (3)	Si2—N2^xxv	1.695 (10)
Ce2—Ce3	1.22 (3)	Si2—Ce1^xxvi	3.188 (3)
Ce2—O2^vii	1.95 (3)	Si2—Ce1^i	3.188 (3)
Ce2—Cl2^vii	1.95 (3)	Si2—Ce1^xxvii	3.188 (3)
Ce2—N1^viii	2.526 (11)	Si2—Ce1^xviii	3.483 (4)
Ce2—N1^ix	2.526 (11)	Si2—Ce1^xvii	3.483 (4)
Ce2—N1^x	2.526 (11)	Si2—Ce1^xix	3.483 (4)
Ce2—Si1^xi	3.449 (6)	O1—Ce1^xvii	2.483 (6)
Ce2—Si1^xii	3.449 (6)	O1—Ce1^xix	2.483 (6)
Ce2—Si1^xiii	3.449 (6)	O1—Ce1^xviii	2.483 (6)
Ce2—Ce1^xiv	3.824 (2)	Cl2—Ce2^xxviii	1.95 (3)
Ce2—Ce1^xv	3.824 (2)	Cl2—Ce1^xxix	2.941 (3)
Ce2—Ce1^xvi	3.824 (2)	Cl2—Ce1^xxx	2.941 (3)
Ce3—N3^xvii	2.555 (9)	Cl2—Ce1^xxxi	2.941 (3)
Ce3—N3^xviii	2.555 (9)	Cl2—Ce3^xxviii	3.169 (5)
Ce3—N3^xix	2.555 (9)	O3—Si1^iv	1.681 (9)
Ce3—O3^xvii	2.555 (9)	O3—Ce1^xxxii	2.279 (9)
Ce3—O3^xviii	2.555 (9)	O3—Ce3^ii	2.555 (9)
Ce3—O3^xix	2.555 (9)	N1—Si1^xxiii	1.692 (10)
Ce3—N1^viii	2.567 (10)	N1—Ce2^xxi	2.526 (11)
Ce3—N1^ix	2.567 (10)	N1—Ce3^xxi	2.567 (10)
Ce3—N1^x	2.567 (10)	N1—Ce1^xvii	2.580 (10)
Ce3—Si1^x	3.154 (3)	N2—Si2^xxxiii	1.695 (10)
Ce3—Si1^ix	3.154 (3)	N2—Ce1^xvii	2.561 (9)
Si1—N1^xviii	1.692 (10)	N2—Ce1^xx	2.629 (10)
Si1—N3^xx	1.681 (9)
N3^i—Ce1—O3^i	0.0 (6)	O3^xvii—Ce3—N1^ix	115.0 (3)
N3^i—Ce1—O1^ii	73.5 (3)	O3^xviii—Ce3—N1^ix	63.6 (3)
O3^i—Ce1—O1^ii	73.5 (3)	O3^xix—Ce3—N1^ix	128.2 (3)
N3^i—Ce1—O3	77.4 (4)	N1^viii—Ce3—N1^ix	112.96 (19)
O3^i—Ce1—O3	77.4 (4)	Ce2—Ce3—N1^x	74.3 (2)
O1^ii—Ce1—O3	69.6 (3)	N3^xvii—Ce3—N1^x	128.2 (3)
N3^i—Ce1—N2^iii	113.3 (3)	N3^xviii—Ce3—N1^x	115.0 (3)
O3^i—Ce1—N2^iii	113.3 (3)	N3^xix—Ce3—N1^x	63.6 (3)
O1^ii—Ce1—N2^iii	163.5 (3)	O3^xvii—Ce3—N1^x	128.2 (3)
O3—Ce1—N2^iii	125.8 (3)	O3^xviii—Ce3—N1^x	115.0 (3)
N3^i—Ce1—N1^iii	104.3 (3)	O3^xix—Ce3—N1^x	63.6 (3)
O3^i—Ce1—N1^iii	104.3 (3)	N1^viii—Ce3—N1^x	112.96 (19)
O1^ii—Ce1—N1^iii	101.6 (3)	N1^ix—Ce3—N1^x	112.96 (19)
O3—Ce1—N1^iii	170.4 (3)	Ce2—Ce3—Si1^x	107.35 (6)
N2^iii—Ce1—N1^iii	62.5 (3)	N3^xvii—Ce3—Si1^x	103.5 (2)
N3^i—Ce1—N2^iv	96.2 (3)	N3^xviii—Ce3—Si1^x	87.5 (2)
O3^i—Ce1—N2^iv	96.2 (3)	N3^xix—Ce3—Si1^x	32.11 (19)
O1^ii—Ce1—N2^iv	132.1 (3)	O3^xvii—Ce3—Si1^x	103.5 (2)
O3—Ce1—N2^iv	62.5 (3)	O3^xviii—Ce3—Si1^x	87.5 (2)
N2^iii—Ce1—N2^iv	63.5 (4)	O3^xix—Ce3—Si1^x	32.11 (19)
N1^iii—Ce1—N2^iv	126.1 (3)	N1^viii—Ce3—Si1^x	126.8 (2)
N3^i—Ce1—O2^v	153.8 (2)	N1^ix—Ce3—Si1^x	118.6 (2)
O3^i—Ce1—O2^v	153.8 (2)	N1^x—Ce3—Si1^x	33.3 (2)
O1^ii—Ce1—O2^v	88.11 (14)	Ce2—Ce3—Si1^ix	107.35 (6)
O3—Ce1—O2^v	78.8 (2)	N3^xvii—Ce3—Si1^ix	87.5 (2)
N2^iii—Ce1—O2^v	89.5 (2)	N3^xviii—Ce3—Si1^ix	32.11 (19)
N1^iii—Ce1—O2^v	97.5 (2)	N3^xix—Ce3—Si1^ix	103.49 (19)
N2^iv—Ce1—O2^v	82.2 (2)	O3^xvii—Ce3—Si1^ix	87.5 (2)
N3^i—Ce1—Cl2^v	153.8 (2)	O3^xviii—Ce3—Si1^ix	32.11 (19)
O3^i—Ce1—Cl2^v	153.8 (2)	O3^xix—Ce3—Si1^ix	103.49 (19)
O1^ii—Ce1—Cl2^v	88.11 (14)	N1^viii—Ce3—Si1^ix	118.6 (2)
O3—Ce1—Cl2^v	78.8 (2)	N1^ix—Ce3—Si1^ix	33.3 (2)
N2^iii—Ce1—Cl2^v	89.5 (2)	N1^x—Ce3—Si1^ix	126.8 (2)
N1^iii—Ce1—Cl2^v	97.5 (2)	Si1^x—Ce3—Si1^ix	111.51 (5)
N2^iv—Ce1—Cl2^v	82.2 (2)	N1^xviii—Si1—N3^xx	114.1 (5)
O2^v—Ce1—Cl2^v	0.00 (4)	N1^xviii—Si1—O3^xx	114.1 (5)
N3^i—Ce1—Si2^vi	111.6 (2)	N3^xx—Si1—O3^xx	0.0 (2)
O3^i—Ce1—Si2^vi	111.6 (2)	N1^xviii—Si1—N2	113.7 (5)
O1^ii—Ce1—Si2^vi	161.62 (11)	N3^xx—Si1—N2	104.4 (5)
O3—Ce1—Si2^vi	93.82 (19)	O3^xx—Si1—N2	104.4 (5)
N2^iii—Ce1—Si2^vi	32.0 (2)	N1^xviii—Si1—N1	116.9 (6)
N1^iii—Ce1—Si2^vi	94.2 (2)	N3^xx—Si1—N1	104.4 (5)
N2^iv—Ce1—Si2^vi	32.1 (2)	O3^xx—Si1—N1	104.4 (5)
O2^v—Ce1—Si2^vi	80.64 (8)	N2—Si1—N1	101.9 (5)
Cl2^v—Ce1—Si2^vi	80.64 (8)	N1^xviii—Si1—Ce3^xxi	151.8 (4)
N3^i—Ce1—Si1^iv	91.2 (2)	N3^xx—Si1—Ce3^xxi	53.9 (3)
O3^i—Ce1—Si1^iv	91.2 (2)	O3^xx—Si1—Ce3^xxi	53.9 (3)
O1^ii—Ce1—Si1^iv	100.38 (19)	N2—Si1—Ce3^xxi	94.5 (3)
O3—Ce1—Si1^iv	31.3 (2)	N1—Si1—Ce3^xxi	54.4 (3)
N2^iii—Ce1—Si1^iv	94.6 (2)	N1^xviii—Si1—Ce1^xx	120.1 (4)
N1^iii—Ce1—Si1^iv	155.9 (2)	N3^xx—Si1—Ce1^xx	51.1 (3)
N2^iv—Ce1—Si1^iv	32.0 (2)	O3^xx—Si1—Ce1^xx	51.1 (3)
O2^v—Ce1—Si1^iv	73.55 (9)	N2—Si1—Ce1^xx	55.0 (3)
Cl2^v—Ce1—Si1^iv	73.55 (9)	N1—Si1—Ce1^xx	123.0 (3)
Si2^vi—Ce1—Si1^iv	62.56 (6)	Ce3^xxi—Si1—Ce1^xx	74.60 (7)
Ce3—Ce2—O2^vii	180.0 (11)	N1^xviii—Si1—Ce1^xvii	118.5 (4)
Ce3—Ce2—Cl2^vii	180.0 (11)	N3^xx—Si1—Ce1^xvii	127.4 (3)
O2^vii—Ce2—Cl2^vii	0.0 (4)	O3^xx—Si1—Ce1^xvii	127.4 (3)
Ce3—Ce2—N1^viii	78.0 (7)	N2—Si1—Ce1^xvii	52.0 (3)
O2^vii—Ce2—N1^viii	102.0 (7)	N1—Si1—Ce1^xvii	52.7 (3)
Cl2^vii—Ce2—N1^viii	102.0 (7)	Ce3^xxi—Si1—Ce1^xvii	79.32 (7)
Ce3—Ce2—N1^ix	78.0 (7)	Ce1^xx—Si1—Ce1^xvii	98.20 (9)
O2^vii—Ce2—N1^ix	102.0 (7)	N1^xviii—Si1—Ce2^xxii	44.1 (5)
Cl2^vii—Ce2—N1^ix	102.0 (7)	N3^xx—Si1—Ce2^xxii	76.5 (3)
N1^viii—Ce2—N1^ix	115.8 (5)	O3^xx—Si1—Ce2^xxii	76.5 (3)
Ce3—Ce2—N1^x	78.0 (7)	N2—Si1—Ce2^xxii	103.8 (5)
O2^vii—Ce2—N1^x	102.0 (7)	N1—Si1—Ce2^xxii	153.2 (6)
Cl2^vii—Ce2—N1^x	102.0 (7)	Ce3^xxi—Si1—Ce2^xxii	130.05 (13)
N1^viii—Ce2—N1^x	115.8 (5)	Ce1^xx—Si1—Ce2^xxii	78.9 (5)
N1^ix—Ce2—N1^x	115.8 (5)	Ce1^xvii—Si1—Ce2^xxii	146.7 (2)
Ce3—Ce2—Si1^xi	99.0 (5)	O1—Si2—N2^xxiii	111.5 (4)
O2^vii—Ce2—Si1^xi	81.0 (5)	O1—Si2—N2^xxiv	111.5 (4)
Cl2^vii—Ce2—Si1^xi	81.0 (5)	N2^xxiii—Si2—N2^xxiv	107.4 (4)
N1^viii—Ce2—Si1^xi	139.0 (2)	O1—Si2—N2^xxv	111.5 (4)
N1^ix—Ce2—Si1^xi	27.8 (3)	N2^xxiii—Si2—N2^xxv	107.4 (4)
N1^x—Ce2—Si1^xi	103.2 (2)	N2^xxiv—Si2—N2^xxv	107.4 (4)
Ce3—Ce2—Si1^xii	99.0 (5)	O1—Si2—Ce1^xxvi	118.24 (8)
O2^vii—Ce2—Si1^xii	81.0 (5)	N2^xxiii—Si2—Ce1^xxvi	130.2 (4)
Cl2^vii—Ce2—Si1^xii	81.0 (5)	N2^xxiv—Si2—Ce1^xxvi	53.2 (3)
N1^viii—Ce2—Si1^xii	103.2 (2)	N2^xxv—Si2—Ce1^xxvi	55.5 (3)
N1^ix—Ce2—Si1^xii	139.0 (2)	O1—Si2—Ce1^i	118.24 (8)
N1^x—Ce2—Si1^xii	27.8 (3)	N2^xxiii—Si2—Ce1^i	53.2 (3)
Si1^xi—Ce2—Si1^xii	117.6 (3)	N2^xxiv—Si2—Ce1^i	55.5 (3)
Ce3—Ce2—Si1^xiii	99.0 (5)	N2^xxv—Si2—Ce1^i	130.2 (4)
O2^vii—Ce2—Si1^xiii	81.0 (5)	Ce1^xxvi—Si2—Ce1^i	99.45 (10)
Cl2^vii—Ce2—Si1^xiii	81.0 (5)	O1—Si2—Ce1^xxvii	118.24 (8)
N1^viii—Ce2—Si1^xiii	27.8 (3)	N2^xxiii—Si2—Ce1^xxvii	55.5 (3)
N1^ix—Ce2—Si1^xiii	103.2 (2)	N2^xxiv—Si2—Ce1^xxvii	130.2 (4)
N1^x—Ce2—Si1^xiii	139.0 (2)	N2^xxv—Si2—Ce1^xxvii	53.2 (3)
Si1^xi—Ce2—Si1^xiii	117.6 (3)	Ce1^xxvi—Si2—Ce1^xxvii	99.45 (10)
Si1^xii—Ce2—Si1^xiii	117.6 (3)	Ce1^i—Si2—Ce1^xxvii	99.45 (10)
Ce3—Ce2—Ce1^xiv	93.1 (4)	O1—Si2—Ce1^xviii	40.52 (6)
O2^vii—Ce2—Ce1^xiv	86.9 (4)	N2^xxiii—Si2—Ce1^xviii	139.1 (4)
Cl2^vii—Ce2—Ce1^xiv	86.9 (4)	N2^xxiv—Si2—Ce1^xviii	73.7 (3)
N1^viii—Ce2—Ce1^xiv	157.8 (5)	N2^xxv—Si2—Ce1^xviii	111.1 (3)
N1^ix—Ce2—Ce1^xiv	81.4 (2)	Ce1^xxvi—Si2—Ce1^xviii	84.22 (4)
N1^x—Ce2—Ce1^xiv	42.0 (2)	Ce1^i—Si2—Ce1^xviii	107.18 (4)
Si1^xi—Ce2—Ce1^xiv	62.03 (8)	Ce1^xxvii—Si2—Ce1^xviii	152.18 (10)
Si1^xii—Ce2—Ce1^xiv	57.78 (7)	O1—Si2—Ce1^xvii	40.52 (6)
Si1^xiii—Ce2—Ce1^xiv	167.7 (9)	N2^xxiii—Si2—Ce1^xvii	73.7 (3)
Ce3—Ce2—Ce1^xv	93.1 (4)	N2^xxiv—Si2—Ce1^xvii	111.1 (3)
O2^vii—Ce2—Ce1^xv	86.9 (4)	N2^xxv—Si2—Ce1^xvii	139.1 (4)
Cl2^vii—Ce2—Ce1^xv	86.9 (4)	Ce1^xxvi—Si2—Ce1^xvii	152.18 (10)
N1^viii—Ce2—Ce1^xv	81.4 (2)	Ce1^i—Si2—Ce1^xvii	84.22 (4)
N1^ix—Ce2—Ce1^xv	42.0 (2)	Ce1^xxvii—Si2—Ce1^xvii	107.18 (4)
N1^x—Ce2—Ce1^xv	157.8 (5)	Ce1^xviii—Si2—Ce1^xvii	68.48 (9)
Si1^xi—Ce2—Ce1^xv	57.78 (7)	O1—Si2—Ce1^xix	40.52 (6)
Si1^xii—Ce2—Ce1^xv	167.7 (9)	N2^xxiii—Si2—Ce1^xix	111.1 (3)
Si1^xiii—Ce2—Ce1^xv	62.03 (8)	N2^xxiv—Si2—Ce1^xix	139.1 (4)
Ce1^xiv—Ce2—Ce1^xv	119.72 (8)	N2^xxv—Si2—Ce1^xix	73.7 (3)
Ce3—Ce2—Ce1^xvi	93.1 (4)	Ce1^xxvi—Si2—Ce1^xix	107.18 (4)
O2^vii—Ce2—Ce1^xvi	86.9 (4)	Ce1^i—Si2—Ce1^xix	152.18 (10)
Cl2^vii—Ce2—Ce1^xvi	86.9 (4)	Ce1^xxvii—Si2—Ce1^xix	84.22 (4)
N1^viii—Ce2—Ce1^xvi	42.0 (2)	Ce1^xviii—Si2—Ce1^xix	68.48 (9)
N1^ix—Ce2—Ce1^xvi	157.8 (5)	Ce1^xvii—Si2—Ce1^xix	68.48 (9)
N1^x—Ce2—Ce1^xvi	81.4 (2)	Si2—O1—Ce1^xvii	114.3 (3)
Si1^xi—Ce2—Ce1^xvi	167.7 (9)	Si2—O1—Ce1^xix	114.3 (3)
Si1^xii—Ce2—Ce1^xvi	62.03 (8)	Ce1^xvii—O1—Ce1^xix	104.2 (3)
Si1^xiii—Ce2—Ce1^xvi	57.78 (7)	Si2—O1—Ce1^xviii	114.3 (3)
Ce1^xiv—Ce2—Ce1^xvi	119.72 (8)	Ce1^xvii—O1—Ce1^xviii	104.2 (3)
Ce1^xv—Ce2—Ce1^xvi	119.72 (8)	Ce1^xix—O1—Ce1^xviii	104.2 (3)
Ce2—Ce3—N3^xvii	137.24 (18)	Ce2^xxviii—Cl2—Ce1^xxix	118.46 (9)
Ce2—Ce3—N3^xviii	137.24 (18)	Ce2^xxviii—Cl2—Ce1^xxx	118.46 (9)
N3^xvii—Ce3—N3^xviii	72.0 (3)	Ce1^xxix—Cl2—Ce1^xxx	99.17 (11)
Ce2—Ce3—N3^xix	137.24 (18)	Ce2^xxviii—Cl2—Ce1^xxxi	118.46 (9)
N3^xvii—Ce3—N3^xix	72.0 (3)	Ce1^xxix—Cl2—Ce1^xxxi	99.17 (11)
N3^xviii—Ce3—N3^xix	72.0 (3)	Ce1^xxx—Cl2—Ce1^xxxi	99.17 (11)
Ce2—Ce3—O3^xvii	137.24 (18)	Ce2^xxviii—Cl2—Ce3^xxviii	0.0 (4)
N3^xvii—Ce3—O3^xvii	0.0 (5)	Ce1^xxix—Cl2—Ce3^xxviii	118.46 (9)
N3^xviii—Ce3—O3^xvii	72.0 (3)	Ce1^xxx—Cl2—Ce3^xxviii	118.46 (9)
N3^xix—Ce3—O3^xvii	72.0 (3)	Ce1^xxxi—Cl2—Ce3^xxviii	118.46 (9)
Ce2—Ce3—O3^xviii	137.24 (18)	Si1^iv—O3—Ce1^xxxii	143.1 (5)
N3^xvii—Ce3—O3^xviii	72.0 (3)	Si1^iv—O3—Ce1	97.6 (4)
N3^xviii—Ce3—O3^xviii	0.0 (5)	Ce1^xxxii—O3—Ce1	109.5 (3)
N3^xix—Ce3—O3^xviii	72.0 (3)	Si1^iv—O3—Ce3^ii	94.0 (4)
O3^xvii—Ce3—O3^xviii	72.0 (3)	Ce1^xxxii—O3—Ce3^ii	105.6 (3)
Ce2—Ce3—O3^xix	137.24 (18)	Ce1—O3—Ce3^ii	98.9 (3)
N3^xvii—Ce3—O3^xix	72.0 (3)	Si1^xxiii—N1—Si1	122.6 (6)
N3^xviii—Ce3—O3^xix	72.0 (3)	Si1^xxiii—N1—Ce2^xxi	108.1 (7)
N3^xix—Ce3—O3^xix	0.0 (5)	Si1—N1—Ce2^xxi	119.6 (8)
O3^xvii—Ce3—O3^xix	72.0 (3)	Si1^xxiii—N1—Ce3^xxi	127.2 (5)
O3^xviii—Ce3—O3^xix	72.0 (3)	Si1—N1—Ce3^xxi	92.3 (4)
Ce2—Ce3—N1^viii	74.3 (2)	Ce2^xxi—N1—Ce3^xxi	27.7 (7)
N3^xvii—Ce3—N1^viii	63.6 (3)	Si1^xxiii—N1—Ce1^xvii	109.7 (5)
N3^xviii—Ce3—N1^viii	128.2 (3)	Si1—N1—Ce1^xvii	94.9 (4)
N3^xix—Ce3—N1^viii	115.0 (3)	Ce2^xxi—N1—Ce1^xvii	97.0 (4)
O3^xvii—Ce3—N1^viii	63.6 (3)	Ce3^xxi—N1—Ce1^xvii	104.7 (3)
O3^xviii—Ce3—N1^viii	128.2 (3)	Si2^xxxiii—N2—Si1	155.6 (6)
O3^xix—Ce3—N1^viii	115.0 (3)	Si2^xxxiii—N2—Ce1^xvii	94.8 (4)
Ce2—Ce3—N1^ix	74.3 (2)	Si1—N2—Ce1^xvii	96.5 (4)
N3^xvii—Ce3—N1^ix	115.0 (3)	Si2^xxxiii—N2—Ce1^xx	92.4 (4)
N3^xviii—Ce3—N1^ix	63.6 (3)	Si1—N2—Ce1^xx	93.0 (4)
N3^xix—Ce3—N1^ix	128.2 (3)	Ce1^xvii—N2—Ce1^xx	139.2 (4)

Symmetry codes: (i) z+1/2, −x+3/2, −y+1; (ii) −x+1, y+1/2, −z+1/2; (iii) −z+1, x+1/2, −y+1/2; (iv) x+1, y, z; (v) x, y, z−1; (vi) −x+3/2, −y+1, z−1/2; (vii) x−1, y−1, z−1; (viii) y−1/2, −z+1/2, −x; (ix) −z+1/2, −x, y−1/2; (x) −x, y−1/2, −z+1/2; (xi) x, y−1, z; (xii) y−1, z, x; (xiii) z, x, y−1; (xiv) −y+1/2, −z, x−1/2; (xv) x−1/2, −y+1/2, −z; (xvi) −z, x−1/2, −y+1/2; (xvii) y−1/2, −z+1/2, −x+1; (xviii) −z+1/2, −x+1, y−1/2; (xix) −x+1, y−1/2, −z+1/2; (xx) x−1, y, z; (xxi) −x, y+1/2, −z+1/2; (xxii) x, y+1, z; (xxiii) −y+1, z+1/2, −x+1/2; (xxiv) z+1/2, −x+1/2, −y+1; (xxv) −x+1/2, −y+1, z+1/2; (xxvi) −x+3/2, −y+1, z+1/2; (xxvii) −y+1, z+1/2, −x+3/2; (xxviii) x+1, y+1, z+1; (xxix) x, y, z+1; (xxx) z+1, x, y; (xxxi) y, z+1, x; (xxxii) −y+3/2, −z+1, x−1/2; (xxxiii) −x+1/2, −y+1, z−1/2.

(8.5GPa) cerium oxonitridosilicate chloride

Crystal data

Ce4Cl0.93N6.93O3.14Si4	Synchrotron radiation, λ = 0.45000 Å
Mr = 853.28	Cell parameters from 20 reflections
Cubic, P213	θ = 4.4–12.7°
a = 10.223 (3) Å	µ = 4.65 mm^−1
V = 1068.4 (5) Å^3	T = 293 K
Z = 4	Round plate, crystal was described in terms of coordinates of corners on the orthogonal phi-axis coordinate system of Busing and Levy (1967) (ie +Y along beam, +Z up at circles zero, +X to make right-handed set) with origin at the centre of the face of the incident-beam anvil loop is over x, y, z (mm) -0.034000 0.000000 0.020000 -0.034000 0.035000 0.020000 0.080393 0.000000 -0.047290 0.080393 0.035000 -0.047290 -0.048000 0.000000 0.024000 -0.048000 0.035000 0.024000 -0.102000 0.000000 0.007000 -0.102000 0.035000 0.007000 -0.105000 0.000000 -0.034000 -0.105000 0.035000 -0.034000 -0.088000 0.000000 -0.082000 -0.088000 0.035000 -0.082000 -0.048000 0.000000 -0.088000 -0.048000 0.035000 -0.088000, orange
F(000) = 1510	0.11 × 0.11 × 0.04 mm
Dx = 5.305 Mg m^−3

Data collection

HUBER diffractometer D3, HASYLAB/DESY	535 independent reflections
Radiation source: synchrotron HASYLAB/DESY	510 reflections with I > 2σ(I)
Si(111) double crystal monochromator	Rint = 0.042
Detector resolution: NaJ point detector pixels mm^-1	θmax = 15.4°, θmin = 1.8°
ω scan, continuous, fixed–phi method	h = −12→11
Absorption correction: gaussian Gaussian integration over a grid of 16 x 16 x 16 points = 4096 total grid points Based upon method of Burnham (1966) Data corrected for diamond-anvil cell absorption Note that exptl_absorpt_correction_tmin and _tmax the total correction factors applied to the intensities The individual factors are: range of dac transmission factors (min-max) 0.466 0.597 thickness of diamond anvil 1: 1.300 mm, mu = 0.0958 mm-1 thickness of platten 1: 4.000 mm, mu = 0.0334 mm-1 thickness of diamond anvil 2: 1.300 mm, mu = 0.0958 mm-1 thickness of platten 2: 4.000 mm, mu = 0.0334 mm-1 No gasket shadowing corrections were made	k = −12→12
Tmin = 0.377, Tmax = 0.507	l = −8→6
1557 measured reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0449P)^2 + 11.8113P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.028	(Δ/σ)max = 0.074
wR(F^2) = 0.070	Δρmax = 1.35 e Å^−3
S = 1.04	Δρmin = −1.26 e Å^−3
535 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
37 parameters	Extinction coefficient: 0.0030 (8)
4 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.04 (14)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. 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 > σ(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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Ce1	0.81275 (7)	0.69676 (7)	0.03900 (7)	0.0099 (3)*
Ce2	0.0413 (16)	0.0413 (16)	0.0413 (16)	0.0091 (4)*	0.042 (2)
Ce3	0.10602 (7)	0.10602 (7)	0.10602 (7)	0.0091 (4)*	0.958 (2)
Si1	0.0761 (3)	0.7490 (3)	0.1971 (3)	0.0052 (7)*
Si2	0.4275 (3)	0.4275 (3)	0.4275 (3)	0.0062 (11)*
O1	0.3355 (8)	0.3355 (8)	0.3355 (8)	0.009 (3)*
Cl2	0.9317 (3)	0.9317 (3)	0.9317 (3)	0.0124 (12)*	0.927 (11)
O2	0.9317 (3)	0.9317 (3)	0.9317 (3)	0.0124 (12)*	0.073 (11)
O3	0.9248 (9)	0.7947 (9)	0.2349 (9)	0.011 (2)*	0.690 (4)
N3	0.9248 (9)	0.7947 (9)	0.2349 (9)	0.011 (2)*	0.310 (4)
N1	0.1262 (11)	0.6539 (11)	0.3286 (10)	0.013 (2)*
N2	0.0582 (11)	0.6382 (10)	0.0760 (10)	0.015 (3)*

Geometric parameters (Å, º)

Ce1—N3^i	2.251 (9)	Si1—O3^xx	1.662 (9)
Ce1—O3^i	2.251 (9)	Si1—N2	1.688 (11)
Ce1—O1^ii	2.440 (6)	Si1—N1	1.736 (11)
Ce1—O3	2.515 (9)	Si1—Ce3^xxi	3.107 (3)
Ce1—N1^iii	2.549 (11)	Si1—Ce1^xx	3.186 (3)
Ce1—N2^iii	2.565 (10)	Si1—Ce1^xvii	3.193 (3)
Ce1—N2^iv	2.608 (11)	Si1—Ce2^xxii	3.405 (6)
Ce1—O2^v	2.907 (3)	Si1—Ce1^xxiii	3.462 (4)
Ce1—Cl2^v	2.907 (3)	Si2—O1	1.630 (15)
Ce1—Si2^vi	3.157 (3)	Si2—N2^xxiv	1.667 (11)
Ce1—Si1^iv	3.186 (3)	Si2—N2^xxv	1.667 (11)
Ce2—Ce3	1.15 (3)	Si2—N2^xxvi	1.667 (11)
Ce2—O2^vii	1.94 (3)	Si2—Ce1^xxvii	3.157 (3)
Ce2—Cl2^vii	1.94 (3)	Si2—Ce1^i	3.156 (3)
Ce2—N1^viii	2.455 (12)	Si2—Ce1^xxviii	3.156 (3)
Ce2—N1^ix	2.455 (12)	Si2—Ce1^xviii	3.423 (4)
Ce2—N1^x	2.455 (12)	Si2—Ce1^xvii	3.423 (4)
Ce2—Si1^xi	3.405 (6)	Si2—Ce1^xix	3.423 (4)
Ce2—Si1^xii	3.405 (6)	O1—Ce1^xvii	2.440 (6)
Ce2—Si1^xiii	3.405 (6)	O1—Ce1^xix	2.440 (6)
Ce2—Ce1^xiv	3.781 (2)	O1—Ce1^xviii	2.440 (6)
Ce2—Ce1^xv	3.781 (2)	Cl2—Ce2^xxix	1.94 (3)
Ce2—Ce1^xvi	3.781 (2)	Cl2—Ce1^xxx	2.907 (3)
Ce3—N1^viii	2.514 (11)	Cl2—Ce1^xxxi	2.907 (3)
Ce3—N1^ix	2.514 (11)	Cl2—Ce1^xxxii	2.907 (3)
Ce3—N1^x	2.514 (11)	Cl2—Ce3^xxix	3.086 (5)
Ce3—N3^xvii	2.542 (9)	O3—Si1^iv	1.662 (9)
Ce3—N3^xviii	2.542 (9)	O3—Ce1^xxxiii	2.251 (9)
Ce3—N3^xix	2.542 (9)	O3—Ce3^ii	2.542 (9)
Ce3—O3^xvii	2.542 (9)	N1—Si1^xxiv	1.665 (11)
Ce3—O3^xviii	2.542 (9)	N1—Ce2^xxi	2.455 (12)
Ce3—O3^xix	2.542 (9)	N1—Ce3^xxi	2.514 (11)
Ce3—Cl2^vii	3.086 (5)	N1—Ce1^xvii	2.549 (11)
Ce3—Si1^x	3.107 (3)	N2—Si2^xxxiv	1.667 (11)
Si1—N1^xviii	1.665 (11)	N2—Ce1^xvii	2.565 (10)
Si1—N3^xx	1.662 (9)	N2—Ce1^xx	2.608 (11)
N3^i—Ce1—O3^i	0.0 (6)	N1^viii—Ce3—O3^xix	115.2 (3)
N3^i—Ce1—O1^ii	72.8 (3)	N1^ix—Ce3—O3^xix	128.7 (3)
O3^i—Ce1—O1^ii	72.8 (3)	N1^x—Ce3—O3^xix	64.2 (3)
N3^i—Ce1—O3	77.2 (5)	N3^xvii—Ce3—O3^xix	71.8 (3)
O3^i—Ce1—O3	77.2 (5)	N3^xviii—Ce3—O3^xix	71.8 (3)
O1^ii—Ce1—O3	68.4 (3)	N3^xix—Ce3—O3^xix	0.0 (5)
N3^i—Ce1—N1^iii	103.2 (3)	O3^xvii—Ce3—O3^xix	71.8 (3)
O3^i—Ce1—N1^iii	103.2 (3)	O3^xviii—Ce3—O3^xix	71.8 (3)
O1^ii—Ce1—N1^iii	102.7 (3)	Ce2—Ce3—Cl2^vii	0.0 (7)
O3—Ce1—N1^iii	170.7 (3)	N1^viii—Ce3—Cl2^vii	73.8 (3)
N3^i—Ce1—N2^iii	112.7 (3)	N1^ix—Ce3—Cl2^vii	73.8 (3)
O3^i—Ce1—N2^iii	112.7 (3)	N1^x—Ce3—Cl2^vii	73.8 (3)
O1^ii—Ce1—N2^iii	165.4 (4)	N3^xvii—Ce3—Cl2^vii	137.4 (2)
O3—Ce1—N2^iii	125.5 (3)	N3^xviii—Ce3—Cl2^vii	137.4 (2)
N1^iii—Ce1—N2^iii	63.2 (3)	N3^xix—Ce3—Cl2^vii	137.4 (2)
N3^i—Ce1—N2^iv	96.0 (3)	O3^xvii—Ce3—Cl2^vii	137.4 (2)
O3^i—Ce1—N2^iv	96.0 (3)	O3^xviii—Ce3—Cl2^vii	137.4 (2)
O1^ii—Ce1—N2^iv	130.9 (3)	O3^xix—Ce3—Cl2^vii	137.4 (2)
O3—Ce1—N2^iv	62.5 (3)	Ce2—Ce3—Si1^x	107.43 (6)
N1^iii—Ce1—N2^iv	126.4 (3)	N1^viii—Ce3—Si1^x	127.1 (3)
N2^iii—Ce1—N2^iv	63.2 (5)	N1^ix—Ce3—Si1^x	118.5 (3)
N3^i—Ce1—O2^v	152.7 (3)	N1^x—Ce3—Si1^x	33.9 (3)
O3^i—Ce1—O2^v	152.7 (3)	N3^xvii—Ce3—Si1^x	103.5 (2)
O1^ii—Ce1—O2^v	88.74 (15)	N3^xviii—Ce3—Si1^x	87.1 (2)
O3—Ce1—O2^v	77.4 (2)	N3^xix—Ce3—Si1^x	32.3 (2)
N1^iii—Ce1—O2^v	100.3 (3)	O3^xvii—Ce3—Si1^x	103.5 (2)
N2^iii—Ce1—O2^v	90.2 (2)	O3^xviii—Ce3—Si1^x	87.1 (2)
N2^iv—Ce1—O2^v	80.9 (2)	O3^xix—Ce3—Si1^x	32.3 (2)
N3^i—Ce1—Cl2^v	152.7 (3)	Cl2^vii—Ce3—Si1^x	107.43 (6)
O3^i—Ce1—Cl2^v	152.7 (3)	N1^xviii—Si1—N3^xx	113.0 (5)
O1^ii—Ce1—Cl2^v	88.74 (15)	N1^xviii—Si1—O3^xx	113.0 (5)
O3—Ce1—Cl2^v	77.4 (2)	N3^xx—Si1—O3^xx	0.0 (2)
N1^iii—Ce1—Cl2^v	100.3 (3)	N1^xviii—Si1—N2	112.5 (6)
N2^iii—Ce1—Cl2^v	90.2 (2)	N3^xx—Si1—N2	105.0 (5)
N2^iv—Ce1—Cl2^v	80.9 (2)	O3^xx—Si1—N2	105.0 (5)
O2^v—Ce1—Cl2^v	0.00 (4)	N1^xviii—Si1—N1	117.5 (7)
N3^i—Ce1—Si2^vi	110.4 (2)	N3^xx—Si1—N1	104.6 (5)
O3^i—Ce1—Si2^vi	110.4 (2)	O3^xx—Si1—N1	104.6 (5)
O1^ii—Ce1—Si2^vi	161.12 (15)	N2—Si1—N1	102.9 (5)
O3—Ce1—Si2^vi	93.7 (2)	N1^xviii—Si1—Ce3^xxi	152.0 (4)
N1^iii—Ce1—Si2^vi	94.8 (3)	N3^xx—Si1—Ce3^xxi	54.8 (3)
N2^iii—Ce1—Si2^vi	31.8 (2)	O3^xx—Si1—Ce3^xxi	54.8 (3)
N2^iv—Ce1—Si2^vi	31.8 (2)	N2—Si1—Ce3^xxi	95.4 (4)
O2^v—Ce1—Si2^vi	81.05 (9)	N1—Si1—Ce3^xxi	54.0 (4)
Cl2^v—Ce1—Si2^vi	81.05 (9)	N1^xviii—Si1—Ce1^xx	119.2 (4)
N3^i—Ce1—Si1^iv	90.5 (2)	N3^xx—Si1—Ce1^xx	51.5 (3)
O3^i—Ce1—Si1^iv	90.5 (2)	O3^xx—Si1—Ce1^xx	51.5 (3)
O1^ii—Ce1—Si1^iv	99.2 (2)	N2—Si1—Ce1^xx	54.8 (4)
O3—Ce1—Si1^iv	31.2 (2)	N1—Si1—Ce1^xx	123.2 (4)
N1^iii—Ce1—Si1^iv	156.8 (3)	Ce3^xxi—Si1—Ce1^xx	75.13 (7)
N2^iii—Ce1—Si1^iv	94.4 (3)	N1^xviii—Si1—Ce1^xvii	118.2 (4)
N2^iv—Ce1—Si1^iv	31.9 (2)	N3^xx—Si1—Ce1^xvii	128.8 (4)
O2^v—Ce1—Si1^iv	72.51 (9)	O3^xx—Si1—Ce1^xvii	128.8 (4)
Cl2^v—Ce1—Si1^iv	72.51 (9)	N2—Si1—Ce1^xvii	53.1 (4)
Si2^vi—Ce1—Si1^iv	62.59 (6)	N1—Si1—Ce1^xvii	52.7 (4)
Ce3—Ce2—O2^vii	180.0 (11)	Ce3^xxi—Si1—Ce1^xvii	79.53 (7)
Ce3—Ce2—Cl2^vii	180.0 (11)	Ce1^xx—Si1—Ce1^xvii	98.97 (9)
O2^vii—Ce2—Cl2^vii	0.0 (4)	N1^xviii—Si1—Ce2^xxii	42.6 (5)
Ce3—Ce2—N1^viii	79.6 (7)	N3^xx—Si1—Ce2^xxii	76.4 (4)
O2^vii—Ce2—N1^viii	100.4 (7)	O3^xx—Si1—Ce2^xxii	76.4 (4)
Cl2^vii—Ce2—N1^viii	100.4 (7)	N2—Si1—Ce2^xxii	103.5 (6)
Ce3—Ce2—N1^ix	79.6 (7)	N1—Si1—Ce2^xxii	152.2 (6)
O2^vii—Ce2—N1^ix	100.4 (7)	Ce3^xxi—Si1—Ce2^xxii	130.78 (13)
Cl2^vii—Ce2—N1^ix	100.4 (7)	Ce1^xx—Si1—Ce2^xxii	79.7 (5)
N1^viii—Ce2—N1^ix	116.8 (4)	Ce1^xvii—Si1—Ce2^xxii	146.6 (2)
Ce3—Ce2—N1^x	79.6 (7)	N1^xviii—Si1—Ce1^xxiii	44.2 (4)
O2^vii—Ce2—N1^x	100.4 (7)	N3^xx—Si1—Ce1^xxiii	140.1 (4)
Cl2^vii—Ce2—N1^x	100.4 (7)	O3^xx—Si1—Ce1^xxiii	140.1 (4)
N1^viii—Ce2—N1^x	116.8 (4)	N2—Si1—Ce1^xxiii	70.8 (4)
N1^ix—Ce2—N1^x	116.8 (4)	N1—Si1—Ce1^xxiii	115.1 (4)
Ce3—Ce2—Si1^xi	100.1 (5)	Ce3^xxi—Si1—Ce1^xxiii	161.04 (11)
O2^vii—Ce2—Si1^xi	79.9 (5)	Ce1^xx—Si1—Ce1^xxiii	105.28 (9)
Cl2^vii—Ce2—Si1^xi	79.9 (5)	Ce1^xvii—Si1—Ce1^xxiii	81.71 (8)
N1^viii—Ce2—Si1^xi	138.8 (3)	Ce2^xxii—Si1—Ce1^xxiii	66.81 (6)
N1^ix—Ce2—Si1^xi	27.4 (3)	O1—Si2—N2^xxiv	110.1 (4)
N1^x—Ce2—Si1^xi	103.3 (3)	O1—Si2—N2^xxv	110.1 (4)
Ce3—Ce2—Si1^xii	100.1 (5)	N2^xxiv—Si2—N2^xxv	108.8 (4)
O2^vii—Ce2—Si1^xii	79.9 (5)	O1—Si2—N2^xxvi	110.1 (4)
Cl2^vii—Ce2—Si1^xii	79.9 (5)	N2^xxiv—Si2—N2^xxvi	108.8 (4)
N1^viii—Ce2—Si1^xii	103.3 (3)	N2^xxv—Si2—N2^xxvi	108.8 (4)
N1^ix—Ce2—Si1^xii	138.8 (3)	O1—Si2—Ce1^xxvii	117.50 (9)
N1^x—Ce2—Si1^xii	27.4 (3)	N2^xxiv—Si2—Ce1^xxvii	132.4 (5)
Si1^xi—Ce2—Si1^xii	117.0 (3)	N2^xxv—Si2—Ce1^xxvii	54.2 (4)
Ce3—Ce2—Si1^xiii	100.1 (5)	N2^xxvi—Si2—Ce1^xxvii	55.6 (4)
O2^vii—Ce2—Si1^xiii	79.9 (5)	O1—Si2—Ce1^i	117.50 (9)
Cl2^vii—Ce2—Si1^xiii	79.9 (5)	N2^xxiv—Si2—Ce1^i	54.2 (4)
N1^viii—Ce2—Si1^xiii	27.4 (3)	N2^xxv—Si2—Ce1^i	55.6 (4)
N1^ix—Ce2—Si1^xiii	103.3 (3)	N2^xxvi—Si2—Ce1^i	132.4 (5)
N1^x—Ce2—Si1^xiii	138.8 (3)	Ce1^xxvii—Si2—Ce1^i	100.38 (11)
Si1^xi—Ce2—Si1^xiii	117.0 (3)	O1—Si2—Ce1^xxviii	117.50 (9)
Si1^xii—Ce2—Si1^xiii	117.0 (3)	N2^xxiv—Si2—Ce1^xxviii	55.6 (4)
Ce3—Ce2—Ce1^xiv	94.2 (4)	N2^xxv—Si2—Ce1^xxviii	132.4 (5)
O2^vii—Ce2—Ce1^xiv	85.8 (4)	N2^xxvi—Si2—Ce1^xxviii	54.2 (4)
Cl2^vii—Ce2—Ce1^xiv	85.8 (4)	Ce1^xxvii—Si2—Ce1^xxviii	100.38 (11)
N1^viii—Ce2—Ce1^xiv	158.6 (4)	Ce1^i—Si2—Ce1^xxviii	100.38 (11)
N1^ix—Ce2—Ce1^xiv	81.6 (3)	O1—Si2—Ce1^xviii	41.02 (6)
N1^x—Ce2—Ce1^xiv	41.9 (3)	N2^xxiv—Si2—Ce1^xviii	139.0 (4)
Si1^xi—Ce2—Ce1^xiv	62.19 (8)	N2^xxv—Si2—Ce1^xviii	72.2 (4)
Si1^xii—Ce2—Ce1^xiv	57.32 (8)	N2^xxvi—Si2—Ce1^xviii	109.3 (4)
Si1^xiii—Ce2—Ce1^xiv	165.5 (9)	Ce1^xxvii—Si2—Ce1^xviii	82.87 (4)
Ce3—Ce2—Ce1^xv	94.2 (4)	Ce1^i—Si2—Ce1^xviii	106.87 (4)
O2^vii—Ce2—Ce1^xv	85.8 (4)	Ce1^xxviii—Si2—Ce1^xviii	151.54 (11)
Cl2^vii—Ce2—Ce1^xv	85.8 (4)	O1—Si2—Ce1^xvii	41.02 (6)
N1^viii—Ce2—Ce1^xv	81.6 (3)	N2^xxiv—Si2—Ce1^xvii	72.2 (4)
N1^ix—Ce2—Ce1^xv	41.8 (3)	N2^xxv—Si2—Ce1^xvii	109.3 (4)
N1^x—Ce2—Ce1^xv	158.6 (4)	N2^xxvi—Si2—Ce1^xvii	139.0 (4)
Si1^xi—Ce2—Ce1^xv	57.32 (8)	Ce1^xxvii—Si2—Ce1^xvii	151.54 (11)
Si1^xii—Ce2—Ce1^xv	165.5 (9)	Ce1^i—Si2—Ce1^xvii	82.87 (4)
Si1^xiii—Ce2—Ce1^xv	62.19 (8)	Ce1^xxviii—Si2—Ce1^xvii	106.87 (4)
Ce1^xiv—Ce2—Ce1^xv	119.47 (11)	Ce1^xviii—Si2—Ce1^xvii	69.28 (10)
Ce3—Ce2—Ce1^xvi	94.2 (4)	O1—Si2—Ce1^xix	41.02 (6)
O2^vii—Ce2—Ce1^xvi	85.8 (4)	N2^xxiv—Si2—Ce1^xix	109.3 (4)
Cl2^vii—Ce2—Ce1^xvi	85.8 (4)	N2^xxv—Si2—Ce1^xix	139.0 (4)
N1^viii—Ce2—Ce1^xvi	41.9 (3)	N2^xxvi—Si2—Ce1^xix	72.2 (4)
N1^ix—Ce2—Ce1^xvi	158.6 (4)	Ce1^xxvii—Si2—Ce1^xix	106.87 (4)
N1^x—Ce2—Ce1^xvi	81.6 (3)	Ce1^i—Si2—Ce1^xix	151.54 (11)
Si1^xi—Ce2—Ce1^xvi	165.5 (9)	Ce1^xxviii—Si2—Ce1^xix	82.87 (4)
Si1^xii—Ce2—Ce1^xvi	62.19 (8)	Ce1^xviii—Si2—Ce1^xix	69.28 (10)
Si1^xiii—Ce2—Ce1^xvi	57.32 (8)	Ce1^xvii—Si2—Ce1^xix	69.28 (10)
Ce1^xiv—Ce2—Ce1^xvi	119.47 (11)	Si2—O1—Ce1^xvii	113.0 (3)
Ce1^xv—Ce2—Ce1^xvi	119.47 (11)	Si2—O1—Ce1^xix	113.0 (3)
Ce2—Ce3—N1^viii	73.8 (3)	Ce1^xvii—O1—Ce1^xix	105.8 (3)
Ce2—Ce3—N1^ix	73.8 (3)	Si2—O1—Ce1^xviii	113.0 (3)
N1^viii—Ce3—N1^ix	112.5 (2)	Ce1^xvii—O1—Ce1^xviii	105.8 (3)
Ce2—Ce3—N1^x	73.8 (3)	Ce1^xix—O1—Ce1^xviii	105.8 (3)
N1^viii—Ce3—N1^x	112.5 (2)	Ce2^xxix—Cl2—Ce1^xxx	120.05 (9)
N1^ix—Ce3—N1^x	112.5 (2)	Ce2^xxix—Cl2—Ce1^xxxi	120.05 (9)
Ce2—Ce3—N3^xvii	137.4 (2)	Ce1^xxx—Cl2—Ce1^xxxi	97.12 (12)
N1^viii—Ce3—N3^xvii	64.2 (3)	Ce2^xxix—Cl2—Ce1^xxxii	120.05 (9)
N1^ix—Ce3—N3^xvii	115.2 (3)	Ce1^xxx—Cl2—Ce1^xxxii	97.12 (12)
N1^x—Ce3—N3^xvii	128.7 (3)	Ce1^xxxi—Cl2—Ce1^xxxii	97.12 (12)
Ce2—Ce3—N3^xviii	137.4 (2)	Ce2^xxix—Cl2—Ce3^xxix	0.0 (4)
N1^viii—Ce3—N3^xviii	128.7 (3)	Ce1^xxx—Cl2—Ce3^xxix	120.05 (9)
N1^ix—Ce3—N3^xviii	64.2 (3)	Ce1^xxxi—Cl2—Ce3^xxix	120.05 (9)
N1^x—Ce3—N3^xviii	115.2 (3)	Ce1^xxxii—Cl2—Ce3^xxix	120.05 (9)
N3^xvii—Ce3—N3^xviii	71.8 (3)	Si1^iv—O3—Ce1^xxxiii	143.9 (5)
Ce2—Ce3—N3^xix	137.4 (2)	Si1^iv—O3—Ce1	97.3 (4)
N1^viii—Ce3—N3^xix	115.2 (3)	Ce1^xxxiii—O3—Ce1	109.3 (3)
N1^ix—Ce3—N3^xix	128.7 (3)	Si1^iv—O3—Ce3^ii	92.9 (4)
N1^x—Ce3—N3^xix	64.2 (3)	Ce1^xxxiii—O3—Ce3^ii	106.2 (3)
N3^xvii—Ce3—N3^xix	71.8 (3)	Ce1—O3—Ce3^ii	98.7 (3)
N3^xviii—Ce3—N3^xix	71.8 (3)	Si1^xxiv—N1—Si1	122.0 (7)
Ce2—Ce3—O3^xvii	137.4 (2)	Si1^xxiv—N1—Ce2^xxi	110.0 (7)
N1^viii—Ce3—O3^xvii	64.2 (3)	Si1—N1—Ce2^xxi	118.5 (8)
N1^ix—Ce3—O3^xvii	115.2 (3)	Si1^xxiv—N1—Ce3^xxi	128.3 (6)
N1^x—Ce3—O3^xvii	128.7 (3)	Si1—N1—Ce3^xxi	92.1 (5)
N3^xvii—Ce3—O3^xvii	0.0 (5)	Ce2^xxi—N1—Ce3^xxi	26.6 (7)
N3^xviii—Ce3—O3^xvii	71.8 (3)	Si1^xxiv—N1—Ce1^xvii	108.7 (5)
N3^xix—Ce3—O3^xvii	71.8 (3)	Si1—N1—Ce1^xvii	94.5 (5)
Ce2—Ce3—O3^xviii	137.4 (2)	Ce2^xxi—N1—Ce1^xvii	98.2 (4)
N1^viii—Ce3—O3^xviii	128.7 (3)	Ce3^xxi—N1—Ce1^xvii	105.5 (4)
N1^ix—Ce3—O3^xviii	64.2 (3)	Si1—N2—Si2^xxxiv	158.3 (7)
N1^x—Ce3—O3^xviii	115.2 (3)	Si1—N2—Ce1^xvii	95.1 (5)
N3^xvii—Ce3—O3^xviii	71.8 (3)	Si2^xxxiv—N2—Ce1^xvii	94.1 (4)
N3^xviii—Ce3—O3^xviii	0.0 (5)	Si1—N2—Ce1^xx	93.3 (4)
N3^xix—Ce3—O3^xviii	71.8 (3)	Si2^xxxiv—N2—Ce1^xx	92.5 (5)
O3^xvii—Ce3—O3^xviii	71.8 (3)	Ce1^xvii—N2—Ce1^xx	139.3 (4)
Ce2—Ce3—O3^xix	137.4 (2)

Symmetry codes: (i) z+1/2, −x+3/2, −y+1; (ii) −x+1, y+1/2, −z+1/2; (iii) −z+1, x+1/2, −y+1/2; (iv) x+1, y, z; (v) x, y, z−1; (vi) −x+3/2, −y+1, z−1/2; (vii) x−1, y−1, z−1; (viii) y−1/2, −z+1/2, −x; (ix) −z+1/2, −x, y−1/2; (x) −x, y−1/2, −z+1/2; (xi) x, y−1, z; (xii) y−1, z, x; (xiii) z, x, y−1; (xiv) −y+1/2, −z, x−1/2; (xv) x−1/2, −y+1/2, −z; (xvi) −z, x−1/2, −y+1/2; (xvii) y−1/2, −z+1/2, −x+1; (xviii) −z+1/2, −x+1, y−1/2; (xix) −x+1, y−1/2, −z+1/2; (xx) x−1, y, z; (xxi) −x, y+1/2, −z+1/2; (xxii) x, y+1, z; (xxiii) x−1/2, −y+3/2, −z; (xxiv) −y+1, z+1/2, −x+1/2; (xxv) z+1/2, −x+1/2, −y+1; (xxvi) −x+1/2, −y+1, z+1/2; (xxvii) −x+3/2, −y+1, z+1/2; (xxviii) −y+1, z+1/2, −x+3/2; (xxix) x+1, y+1, z+1; (xxx) x, y, z+1; (xxxi) z+1, x, y; (xxxii) y, z+1, x; (xxxiii) −y+3/2, −z+1, x−1/2; (xxxiv) −x+1/2, −y+1, z−1/2.

(8.6GPa) cerium oxonitridosilicate chloride

Crystal data

Ce4Cl0.93N6.93O3.14Si4	Dx = 5.572 Mg m^−3
Mr = 853.28	Synchrotron radiation, λ = 0.45000 Å
Orthorhombic, P212121	Cell parameters from 16 reflections
a = 10.824 (9) Å	θ = 3.1–9.9°
b = 10.479 (3) Å	µ = 4.89 mm^−1
c = 8.967 (3) Å	T = 293 K
V = 1017.1 (10) Å^3	Round plate, crystal was described in terms of coordinates of corners on the orthogonal phi-axis coordinate system of Busing and Levy (1967) (ie +Y along beam, +Z up at circles zero, +X to make right-handed set) with origin at the centre of the face of the incident-beam anvil loop is over x, y, z (mm) -0.059000 0.000000 0.032000 -0.059000 0.035000 0.032000 0.000000 0.000000 0.000000 0.000000 0.035000 0.000000 -0.095000 0.000000 0.016000 -0.095000 0.035000 0.016000 -0.111000 0.000000 0.000000 -0.111000 0.035000 0.000000 -0.111000 0.000000 -0.044000 -0.111000 0.035000 -0.044000 -0.087000 0.000000 -0.064000 -0.087000 0.035000 -0.064000 -0.019000 0.000000 -0.064000 -0.019000 0.035000 -0.064000 0.000000 0.000000 -0.048000 0.000000 0.035000 -0.048000, red
Z = 4	0.11 × 0.10 × 0.04 mm
F(000) = 1510

Data collection

HUBER diffractometer D3, HASYLAB/DESY	823 independent reflections
Radiation source: synchrotron HASYLAB/DESY	663 reflections with I > 2σ(I)
Si(111) double crystal monochromator	Rint = 0.084
Detector resolution: NaJ point detector pixels mm^-1	θmax = 15.0°, θmin = 1.9°
ω scan, continuous, fixed–phi method	h = −8→4
Absorption correction: gaussian Gaussian integration over a grid of 16 x 16 x 16 points = 4096 total grid points Based upon method of Burnham (1966) Data corrected for diamond-anvil cell absorption Note that exptl_absorpt_correction_tmin and _tmax the total correction factors applied to the intensities The individual factors are: range of dac transmission factors (min-max) 0.492 0.597 thickness of diamond anvil 1: 1.300 mm, mu = 0.0958 mm-1 thickness of platten 1: 4.000 mm, mu = 0.0334 mm-1 thickness of diamond anvil 2: 1.300 mm, mu = 0.0958 mm-1 thickness of platten 2: 4.000 mm, mu = 0.0334 mm-1 No gasket shadowing corrections were made	k = −12→12
Tmin = 0.404, Tmax = 0.503	l = −10→10
1726 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full with fixed elements per cycle	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.054	w = 1/[σ^2(Fo^2) + (0.0676P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.122	(Δ/σ)max < 0.001
S = 1.06	Δρmax = 1.55 e Å^−3
823 reflections	Δρmin = −1.98 e Å^−3
79 parameters	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
0 restraints	Absolute structure parameter: −0.2 (2)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. 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 > σ(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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Ce2	0.0894 (4)	0.03956 (19)	0.0840 (2)	0.0159 (15)
Ce1A	0.8262 (4)	0.69793 (17)	0.07711 (19)	0.0077 (5)*
Ce1B	0.0667 (4)	0.81923 (17)	0.6574 (2)	0.0078 (5)*
Ce1C	0.7035 (4)	0.01999 (17)	0.7533 (2)	0.0098 (5)*
Si1A	0.0935 (18)	0.7660 (8)	0.2331 (9)	0.007 (2)*
Si1B	0.1673 (18)	0.0910 (8)	0.7450 (10)	0.0060 (19)*
Si1C	0.7146 (19)	0.2080 (8)	0.0357 (9)	0.007 (2)*
Si2	0.431 (2)	0.4259 (8)	0.4629 (9)	0.006 (2)*
Cl	0.9075 (17)	0.9163 (7)	0.8989 (8)	0.0078 (19)*	0.93
O2	0.9075 (17)	0.9163 (7)	0.8989 (8)	0.008 (8)*	0.07
O1	0.348 (4)	0.3286 (18)	0.359 (2)	0.005 (5)*
O3A	0.979 (5)	0.865 (2)	0.215 (2)	0.012 (9)*	0.69
N3AA	0.979 (5)	0.865 (2)	0.215 (2)	0.012 (8)*	0.31
O3B	0.198 (5)	0.956 (2)	0.834 (2)	0.010 (8)*	0.69
N3BA	0.198 (5)	0.956 (2)	0.834 (2)	0.010 (7)*	0.31
O3C	0.725 (5)	0.267 (2)	0.862 (3)	0.020 (10)*	0.69
N3CA	0.725 (5)	0.267 (2)	0.862 (3)	0.020 (8)*	0.31
N1C	0.610 (6)	0.305 (3)	0.123 (3)	0.019 (8)*
N1B	0.289 (7)	0.150 (3)	0.645 (3)	0.019*
N1A	0.136 (5)	0.706 (3)	0.406 (3)	0.015 (7)*
N2C	0.071 (6)	0.047 (3)	0.603 (3)	0.021 (8)*
N2B	0.669 (7)	0.051 (3)	0.036 (3)	0.021 (8)*
N2A	0.054 (6)	0.630 (3)	0.144 (3)	0.021 (8)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ce2	0.014 (5)	0.0067 (9)	0.0267 (11)	−0.0017 (13)	0.0054 (16)	0.0072 (8)

Geometric parameters (Å, º)

Ce2—N1B^i	2.45 (4)	Si1B—N1C^iv	1.73 (4)
Ce2—N3AA^ii	2.48 (3)	Si1B—Ce1A^xxv	3.099 (9)
Ce2—O3A^ii	2.48 (3)	Si1B—Ce1B^xxi	3.148 (11)
Ce2—N1C^iii	2.48 (3)	Si1B—Ce2^xx	3.200 (10)
Ce2—N3CA^iv	2.55 (4)	Si1B—Ce2^xxvi	3.299 (17)
Ce2—O3C^iv	2.55 (4)	Si1C—N3CA^xii	1.68 (2)
Ce2—N3BA^v	2.68 (3)	Si1C—O3C^xii	1.68 (2)
Ce2—O3B^v	2.68 (3)	Si1C—N1A^xxv	1.70 (6)
Ce2—O2^vi	2.881 (15)	Si1C—N1C	1.71 (5)
Ce2—Cl^vi	2.881 (15)	Si1C—N2B	1.71 (3)
Ce2—N1A^vii	3.00 (5)	Si1C—Ce1B^xxv	3.156 (17)
Ce2—Si1C^iii	3.160 (12)	Si1C—Ce2^xxvii	3.160 (12)
Ce1A—N3BA^viii	2.28 (4)	Si1C—Ce1C^xxviii	3.209 (11)
Ce1A—O3B^viii	2.28 (4)	Si1C—Ce1C^xii	3.211 (9)
Ce1A—O1^ix	2.40 (4)	Si1C—Ce1B^xxiii	3.25 (2)
Ce1A—N1B^ix	2.41 (4)	Si2—N2C^xviii	1.65 (7)
Ce1A—N2C^ix	2.52 (4)	Si2—O1	1.65 (3)
Ce1A—N3CA^x	2.64 (2)	Si2—N2B^ix	1.71 (5)
Ce1A—O3C^x	2.64 (2)	Si2—N2A^xiv	1.73 (3)
Ce1A—N2A^xi	2.64 (7)	Si2—Ce1C^xiii	3.095 (13)
Ce1A—O3A	2.71 (4)	Si2—Ce1A^xvii	3.10 (2)
Ce1A—Cl^xii	2.926 (10)	Si2—Ce1C^iv	3.189 (19)
Ce1A—O2^xii	2.926 (10)	Si2—Ce1B^viii	3.232 (13)
Ce1B—N3CA^xiii	2.33 (6)	Cl—Ce1C^xv	2.786 (16)
Ce1B—O3C^xiii	2.33 (6)	Cl—Ce2^xxix	2.881 (15)
Ce1B—N1C^xiv	2.33 (6)	Cl—Ce1A^xx	2.926 (10)
Ce1B—N2C^xv	2.43 (3)	Cl—Ce1B^xi	2.948 (13)
Ce1B—O1^xiv	2.55 (2)	O1—Ce1A^xxv	2.40 (4)
Ce1B—O3B	2.57 (4)	O1—Ce1C^iv	2.45 (3)
Ce1B—N1A	2.66 (3)	O1—Ce1B^xxiii	2.55 (2)
Ce1B—O2^xvi	2.948 (13)	O3A—Si1A^xi	1.63 (5)
Ce1B—Cl^xvi	2.948 (13)	O3A—Ce1C^x	2.33 (5)
Ce1B—Si1B^xv	3.148 (11)	O3A—Ce2^xxx	2.48 (3)
Ce1B—Si1C^ix	3.156 (17)	O3B—Si1B^xv	1.65 (2)
Ce1C—N3AA^xvii	2.33 (5)	O3B—Ce1A^xxxi	2.28 (4)
Ce1C—O3A^xvii	2.33 (5)	O3B—Ce2^xxxii	2.68 (3)
Ce1C—N2A^xviii	2.43 (5)	O3C—Si1C^xx	1.68 (2)
Ce1C—O1^xviii	2.45 (3)	O3C—Ce1B^xxii	2.33 (6)
Ce1C—N2B^xix	2.50 (5)	O3C—Ce2^xviii	2.55 (4)
Ce1C—N2B^xx	2.58 (3)	O3C—Ce1A^xvii	2.64 (2)
Ce1C—O3C	2.77 (2)	N1C—Si1B^xviii	1.73 (4)
Ce1C—O2^xxi	2.786 (16)	N1C—Ce1B^xxiii	2.33 (6)
Ce1C—Cl^xxi	2.786 (16)	N1C—Ce2^xxvii	2.48 (3)
Ce1C—N1A^xviii	2.86 (3)	N1B—Si1A^xiv	1.74 (6)
Ce1C—Si2^xxii	3.095 (13)	N1B—Ce1A^xxv	2.41 (4)
Si1A—N3AA^xvi	1.63 (5)	N1B—Ce2^xxvi	2.45 (4)
Si1A—O3A^xvi	1.63 (5)	N1A—Si1C^ix	1.70 (6)
Si1A—N2A	1.69 (3)	N1A—Ce1C^iv	2.86 (3)
Si1A—N1A	1.73 (3)	N1A—Ce2^xxiv	3.00 (5)
Si1A—N1B^xxiii	1.74 (6)	N2C—Si2^iv	1.65 (7)
Si1A—Ce2^xv	3.163 (9)	N2C—Ce1B^xxi	2.43 (3)
Si1A—Ce1C^iv	3.227 (11)	N2C—Ce1A^xxv	2.52 (4)
Si1A—Ce1A^xvi	3.292 (19)	N2B—Si2^xxv	1.71 (5)
Si1A—Ce2^xxiv	3.500 (14)	N2B—Ce1C^xxviii	2.50 (5)
Si1B—N3BA^xxi	1.65 (2)	N2B—Ce1C^xii	2.58 (3)
Si1B—O3B^xxi	1.65 (2)	N2A—Si2^xxiii	1.73 (3)
Si1B—N1B	1.71 (6)	N2A—Ce1C^iv	2.43 (5)
Si1B—N2C	1.71 (5)	N2A—Ce1A^xvi	2.64 (7)
N1B^i—Ce2—N3AA^ii	63.7 (18)	N2B^xix—Ce1C—Si2^xxii	143.7 (7)
N1B^i—Ce2—O3A^ii	63.7 (18)	N2B^xx—Ce1C—Si2^xxii	33.4 (11)
N3AA^ii—Ce2—O3A^ii	0 (3)	O3C—Ce1C—Si2^xxii	92.8 (8)
N1B^i—Ce2—N1C^iii	130.9 (18)	O2^xxi—Ce1C—Si2^xxii	82.2 (4)
N3AA^ii—Ce2—N1C^iii	151.8 (16)	Cl^xxi—Ce1C—Si2^xxii	82.2 (4)
O3A^ii—Ce2—N1C^iii	151.8 (16)	N1A^xviii—Ce1C—Si2^xxii	91.4 (8)
N1B^i—Ce2—N3CA^iv	107.0 (16)	N3AA^xvi—Si1A—O3A^xvi	0 (3)
N3AA^ii—Ce2—N3CA^iv	140.6 (9)	N3AA^xvi—Si1A—N2A	107 (2)
O3A^ii—Ce2—N3CA^iv	140.6 (9)	O3A^xvi—Si1A—N2A	107 (2)
N1C^iii—Ce2—N3CA^iv	64.4 (12)	N3AA^xvi—Si1A—N1A	121.5 (18)
N1B^i—Ce2—O3C^iv	107.0 (16)	O3A^xvi—Si1A—N1A	121.5 (18)
N3AA^ii—Ce2—O3C^iv	140.6 (9)	N2A—Si1A—N1A	100.6 (15)
O3A^ii—Ce2—O3C^iv	140.6 (9)	N3AA^xvi—Si1A—N1B^xxiii	101 (2)
N1C^iii—Ce2—O3C^iv	64.4 (12)	O3A^xvi—Si1A—N1B^xxiii	101 (2)
N3CA^iv—Ce2—O3C^iv	0.0 (12)	N2A—Si1A—N1B^xxiii	113 (2)
N1B^i—Ce2—N3BA^v	71.8 (11)	N1A—Si1A—N1B^xxiii	113 (3)
N3AA^ii—Ce2—N3BA^v	111.7 (8)	N3AA^xvi—Si1A—Ce2^xv	50.9 (14)
O3A^ii—Ce2—N3BA^v	111.7 (8)	O3A^xvi—Si1A—Ce2^xv	50.9 (14)
N1C^iii—Ce2—N3BA^v	63.1 (10)	N2A—Si1A—Ce2^xv	124.1 (11)
N3CA^iv—Ce2—N3BA^v	99.5 (11)	N1A—Si1A—Ce2^xv	135.3 (11)
O3C^iv—Ce2—N3BA^v	99.5 (11)	N1B^xxiii—Si1A—Ce2^xv	50.1 (16)
N1B^i—Ce2—O3B^v	71.8 (11)	N3AA^xvi—Si1A—Ce1C^iv	151.4 (15)
N3AA^ii—Ce2—O3B^v	111.7 (8)	O3A^xvi—Si1A—Ce1C^iv	151.4 (15)
O3A^ii—Ce2—O3B^v	111.7 (8)	N2A—Si1A—Ce1C^iv	47.7 (19)
N1C^iii—Ce2—O3B^v	63.1 (10)	N1A—Si1A—Ce1C^iv	62.0 (11)
N3CA^iv—Ce2—O3B^v	99.5 (11)	N1B^xxiii—Si1A—Ce1C^iv	102.6 (16)
O3C^iv—Ce2—O3B^v	99.5 (11)	Ce2^xv—Si1A—Ce1C^iv	149.6 (5)
N3BA^v—Ce2—O3B^v	0 (2)	N3AA^xvi—Si1A—Ce1A^xvi	54.9 (13)
N1B^i—Ce2—O2^vi	97.7 (12)	O3A^xvi—Si1A—Ce1A^xvi	54.9 (13)
N3AA^ii—Ce2—O2^vi	67.2 (9)	N2A—Si1A—Ce1A^xvi	53 (2)
O3A^ii—Ce2—O2^vi	67.2 (9)	N1A—Si1A—Ce1A^xvi	122.3 (18)
N1C^iii—Ce2—O2^vi	85.7 (12)	N1B^xxiii—Si1A—Ce1A^xvi	124.2 (17)
N3CA^iv—Ce2—O2^vi	149.3 (7)	Ce2^xv—Si1A—Ce1A^xvi	90.3 (4)
O3C^iv—Ce2—O2^vi	149.3 (7)	Ce1C^iv—Si1A—Ce1A^xvi	98.0 (3)
N3BA^v—Ce2—O2^vi	70.9 (10)	N3AA^xvi—Si1A—Ce2^xxiv	92.7 (15)
O3B^v—Ce2—O2^vi	70.9 (10)	O3A^xvi—Si1A—Ce2^xxiv	92.7 (15)
N1B^i—Ce2—Cl^vi	97.7 (12)	N2A—Si1A—Ce2^xxiv	60.5 (15)
N3AA^ii—Ce2—Cl^vi	67.2 (9)	N1A—Si1A—Ce2^xxiv	59.0 (17)
O3A^ii—Ce2—Cl^vi	67.2 (9)	N1B^xxiii—Si1A—Ce2^xxiv	166.2 (18)
N1C^iii—Ce2—Cl^vi	85.7 (12)	Ce2^xv—Si1A—Ce2^xxiv	143.6 (6)
N3CA^iv—Ce2—Cl^vi	149.3 (7)	Ce1C^iv—Si1A—Ce2^xxiv	63.96 (19)
O3C^iv—Ce2—Cl^vi	149.3 (7)	Ce1A^xvi—Si1A—Ce2^xxiv	63.6 (3)
N3BA^v—Ce2—Cl^vi	70.9 (10)	N3BA^xxi—Si1B—O3B^xxi	0.0 (7)
O3B^v—Ce2—Cl^vi	70.9 (10)	N3BA^xxi—Si1B—N1B	114 (3)
O2^vi—Ce2—Cl^vi	0.0 (7)	O3B^xxi—Si1B—N1B	114 (3)
N1B^i—Ce2—N1A^vii	154.5 (16)	N3BA^xxi—Si1B—N2C	104.5 (17)
N3AA^ii—Ce2—N1A^vii	91.1 (14)	O3B^xxi—Si1B—N2C	104.5 (17)
O3A^ii—Ce2—N1A^vii	91.1 (14)	N1B—Si1B—N2C	100 (2)
N1C^iii—Ce2—N1A^vii	73.4 (16)	N3BA^xxi—Si1B—N1C^iv	106.5 (14)
N3CA^iv—Ce2—N1A^vii	89.9 (13)	O3B^xxi—Si1B—N1C^iv	106.5 (14)
O3C^iv—Ce2—N1A^vii	89.9 (13)	N1B—Si1B—N1C^iv	114 (2)
N3BA^v—Ce2—N1A^vii	124.9 (10)	N2C—Si1B—N1C^iv	117 (3)
O3B^v—Ce2—N1A^vii	124.9 (10)	N3BA^xxi—Si1B—Ce1A^xxv	138.8 (10)
O2^vi—Ce2—N1A^vii	73.9 (8)	O3B^xxi—Si1B—Ce1A^xxv	138.8 (10)
Cl^vi—Ce2—N1A^vii	73.9 (8)	N1B—Si1B—Ce1A^xxv	50.5 (17)
N1B^i—Ce2—Si1C^iii	121.7 (15)	N2C—Si1B—Ce1A^xxv	54.5 (14)
N3AA^ii—Ce2—Si1C^iii	169.9 (7)	N1C^iv—Si1B—Ce1A^xxv	114.7 (11)
O3A^ii—Ce2—Si1C^iii	169.9 (7)	N3BA^xxi—Si1B—Ce1B^xxi	54.4 (13)
N1C^iii—Ce2—Si1C^iii	32.6 (12)	O3B^xxi—Si1B—Ce1B^xxi	54.4 (13)
N3CA^iv—Ce2—Si1C^iii	32.1 (6)	N1B—Si1B—Ce1B^xxi	117.6 (10)
O3C^iv—Ce2—Si1C^iii	32.1 (6)	N2C—Si1B—Ce1B^xxi	50.0 (10)
N3BA^v—Ce2—Si1C^iii	78.4 (6)	N1C^iv—Si1B—Ce1B^xxi	128.2 (19)
O3B^v—Ce2—Si1C^iii	78.4 (6)	Ce1A^xxv—Si1B—Ce1B^xxi	95.9 (3)
O2^vi—Ce2—Si1C^iii	118.2 (3)	N3BA^xxi—Si1B—Ce2^xx	56.9 (11)
Cl^vi—Ce2—Si1C^iii	118.2 (3)	O3B^xxi—Si1B—Ce2^xx	56.9 (11)
N1A^vii—Ce2—Si1C^iii	82.7 (8)	N1B—Si1B—Ce2^xx	139.6 (17)
N3BA^viii—Ce1A—O3B^viii	0 (2)	N2C—Si1B—Ce2^xx	120.0 (18)
N3BA^viii—Ce1A—O1^ix	81.0 (11)	N1C^iv—Si1B—Ce2^xx	50.3 (10)
O3B^viii—Ce1A—O1^ix	81.0 (11)	Ce1A^xxv—Si1B—Ce2^xx	162.2 (6)
N3BA^viii—Ce1A—N1B^ix	80.1 (13)	Ce1B^xxi—Si1B—Ce2^xx	89.6 (3)
O3B^viii—Ce1A—N1B^ix	80.1 (13)	N3BA^xxi—Si1B—Ce2^xxvi	72.2 (16)
O1^ix—Ce1A—N1B^ix	84.8 (16)	O3B^xxi—Si1B—Ce2^xxvi	72.2 (16)
N3BA^viii—Ce1A—N2C^ix	92.7 (13)	N1B—Si1B—Ce2^xxvi	46.0 (13)
O3B^viii—Ce1A—N2C^ix	92.7 (13)	N2C—Si1B—Ce2^xxvi	92.9 (19)
O1^ix—Ce1A—N2C^ix	149.0 (14)	N1C^iv—Si1B—Ce2^xxvi	148 (2)
N1B^ix—Ce1A—N2C^ix	64.3 (18)	Ce1A^xxv—Si1B—Ce2^xxvi	74.0 (3)
N3BA^viii—Ce1A—N3CA^x	68.4 (10)	Ce1B^xxi—Si1B—Ce2^xxvi	78.0 (2)
O3B^viii—Ce1A—N3CA^x	68.4 (10)	Ce2^xx—Si1B—Ce2^xxvi	123.8 (4)
O1^ix—Ce1A—N3CA^x	61.7 (11)	N3CA^xii—Si1C—O3C^xii	0.0 (16)
N1B^ix—Ce1A—N3CA^x	136 (2)	N3CA^xii—Si1C—N1A^xxv	103 (2)
N2C^ix—Ce1A—N3CA^x	143.2 (10)	O3C^xii—Si1C—N1A^xxv	103 (2)
N3BA^viii—Ce1A—O3C^x	68.4 (10)	N3CA^xii—Si1C—N1C	104.6 (18)
O3B^viii—Ce1A—O3C^x	68.4 (10)	O3C^xii—Si1C—N1C	104.6 (18)
O1^ix—Ce1A—O3C^x	61.7 (11)	N1A^xxv—Si1C—N1C	120 (2)
N1B^ix—Ce1A—O3C^x	136 (2)	N3CA^xii—Si1C—N2B	111.7 (14)
N2C^ix—Ce1A—O3C^x	143.2 (10)	O3C^xii—Si1C—N2B	111.7 (14)
N3CA^x—Ce1A—O3C^x	0 (2)	N1A^xxv—Si1C—N2B	105 (3)
N3BA^viii—Ce1A—N2A^xi	107.3 (12)	N1C—Si1C—N2B	112 (3)
O3B^viii—Ce1A—N2A^xi	107.3 (12)	N3CA^xii—Si1C—Ce1B^xxv	46.0 (19)
O1^ix—Ce1A—N2A^xi	146.8 (9)	O3C^xii—Si1C—Ce1B^xxv	46.0 (19)
N1B^ix—Ce1A—N2A^xi	128.0 (16)	N1A^xxv—Si1C—Ce1B^xxv	57.4 (11)
N2C^ix—Ce1A—N2A^xi	64.0 (15)	N1C—Si1C—Ce1B^xxv	122.0 (14)
N3CA^x—Ce1A—N2A^xi	90.9 (14)	N2B—Si1C—Ce1B^xxv	125 (2)
O3C^x—Ce1A—N2A^xi	90.9 (14)	N3CA^xii—Si1C—Ce2^xxvii	53.6 (13)
N3BA^viii—Ce1A—O3A	132.1 (8)	O3C^xii—Si1C—Ce2^xxvii	53.6 (13)
O3B^viii—Ce1A—O3A	132.1 (8)	N1A^xxv—Si1C—Ce2^xxvii	121.5 (11)
O1^ix—Ce1A—O3A	90.1 (12)	N1C—Si1C—Ce2^xxvii	51.3 (10)
N1B^ix—Ce1A—O3A	146.1 (9)	N2B—Si1C—Ce2^xxvii	133 (2)
N2C^ix—Ce1A—O3A	115.5 (17)	Ce1B^xxv—Si1C—Ce2^xxvii	80.0 (2)
N3CA^x—Ce1A—O3A	66.1 (13)	N3CA^xii—Si1C—Ce1C^xxviii	144.9 (14)
O3C^x—Ce1A—O3A	66.1 (13)	O3C^xii—Si1C—Ce1C^xxviii	144.9 (14)
N2A^xi—Ce1A—O3A	60.2 (11)	N1A^xxv—Si1C—Ce1C^xxviii	62.6 (10)
N3BA^viii—Ce1A—Cl^xii	158.6 (11)	N1C—Si1C—Ce1C^xxviii	110.2 (10)
O3B^viii—Ce1A—Cl^xii	158.6 (11)	N2B—Si1C—Ce1C^xxviii	50.7 (16)
O1^ix—Ce1A—Cl^xii	85.4 (7)	Ce1B^xxv—Si1C—Ce1C^xxviii	113.7 (6)
N1B^ix—Ce1A—Cl^xii	82.3 (9)	Ce2^xxvii—Si1C—Ce1C^xxviii	161.5 (4)
N2C^ix—Ce1A—Cl^xii	90.5 (8)	N3CA^xii—Si1C—Ce1C^xii	59.6 (8)
N3CA^x—Ce1A—Cl^xii	118.8 (6)	O3C^xii—Si1C—Ce1C^xii	59.6 (8)
O3C^x—Ce1A—Cl^xii	118.8 (6)	N1A^xxv—Si1C—Ce1C^xii	105.8 (13)
N2A^xi—Ce1A—Cl^xii	93.1 (9)	N1C—Si1C—Ce1C^xii	134.4 (19)
O3A—Ce1A—Cl^xii	63.9 (5)	N2B—Si1C—Ce1C^xii	53.2 (10)
N3BA^viii—Ce1A—O2^xii	158.6 (11)	Ce1B^xxv—Si1C—Ce1C^xii	79.7 (3)
O3B^viii—Ce1A—O2^xii	158.6 (11)	Ce2^xxvii—Si1C—Ce1C^xii	103.3 (3)
O1^ix—Ce1A—O2^xii	85.4 (7)	Ce1C^xxviii—Si1C—Ce1C^xii	91.9 (2)
N1B^ix—Ce1A—O2^xii	82.3 (9)	N3CA^xii—Si1C—Ce1B^xxiii	114 (2)
N2C^ix—Ce1A—O2^xii	90.5 (8)	O3C^xii—Si1C—Ce1B^xxiii	114 (2)
N3CA^x—Ce1A—O2^xii	118.8 (6)	N1A^xxv—Si1C—Ce1B^xxiii	141.9 (11)
O3C^x—Ce1A—O2^xii	118.8 (6)	N1C—Si1C—Ce1B^xxiii	43.7 (17)
N2A^xi—Ce1A—O2^xii	93.1 (9)	N2B—Si1C—Ce1B^xxiii	69 (2)
O3A—Ce1A—O2^xii	63.9 (5)	Ce1B^xxv—Si1C—Ce1B^xxiii	157.0 (4)
Cl^xii—Ce1A—O2^xii	0.0 (3)	Ce2^xxvii—Si1C—Ce1B^xxiii	77.6 (4)
N3CA^xiii—Ce1B—O3C^xiii	0.0 (16)	Ce1C^xxviii—Si1C—Ce1B^xxiii	89.4 (3)
N3CA^xiii—Ce1B—N1C^xiv	130.8 (13)	Ce1C^xii—Si1C—Ce1B^xxiii	100.1 (5)
O3C^xiii—Ce1B—N1C^xiv	130.8 (13)	N2C^xviii—Si2—O1	113.9 (18)
N3CA^xiii—Ce1B—N2C^xv	101.5 (18)	N2C^xviii—Si2—N2B^ix	117 (2)
O3C^xiii—Ce1B—N2C^xv	101.5 (18)	O1—Si2—N2B^ix	98 (2)
N1C^xiv—Ce1B—N2C^xv	122 (2)	N2C^xviii—Si2—N2A^xiv	108 (3)
N3CA^xiii—Ce1B—O1^xiv	63.9 (11)	O1—Si2—N2A^xiv	111.6 (17)
O3C^xiii—Ce1B—O1^xiv	63.9 (11)	N2B^ix—Si2—N2A^xiv	108 (2)
N1C^xiv—Ce1B—O1^xiv	92.9 (12)	N2C^xviii—Si2—Ce1C^xiii	132.3 (13)
N2C^xv—Ce1B—O1^xiv	136.8 (12)	O1—Si2—Ce1C^xiii	113.8 (17)
N3CA^xiii—Ce1B—O3B	68.9 (12)	N2B^ix—Si2—Ce1C^xiii	56.5 (10)
O3C^xiii—Ce1B—O3B	68.9 (12)	N2A^xiv—Si2—Ce1C^xiii	51.6 (17)
N1C^xiv—Ce1B—O3B	148.0 (11)	N2C^xviii—Si2—Ce1A^xvii	54.3 (15)
N2C^xv—Ce1B—O3B	64.2 (13)	O1—Si2—Ce1A^xvii	112.9 (13)
O1^xiv—Ce1B—O3B	72.8 (8)	N2B^ix—Si2—Ce1A^xvii	149.2 (17)
N3CA^xiii—Ce1B—N1A	63.9 (13)	N2A^xiv—Si2—Ce1A^xvii	58 (2)
O3C^xiii—Ce1B—N1A	63.9 (13)	Ce1C^xiii—Si2—Ce1A^xvii	105.1 (3)
N1C^xiv—Ce1B—N1A	82.5 (14)	N2C^xviii—Si2—Ce1C^iv	117.3 (14)
N2C^xv—Ce1B—N1A	105.2 (11)	O1—Si2—Ce1C^iv	49.0 (11)
O1^xiv—Ce1B—N1A	103.3 (10)	N2B^ix—Si2—Ce1C^iv	51.3 (15)
O3B—Ce1B—N1A	128.0 (16)	N2A^xiv—Si2—Ce1C^iv	134 (2)
N3CA^xiii—Ce1B—O2^xvi	134.6 (7)	Ce1C^xiii—Si2—Ce1C^iv	94.5 (6)
O3C^xiii—Ce1B—O2^xvi	134.6 (7)	Ce1A^xvii—Si2—Ce1C^iv	158.4 (3)
N1C^xiv—Ce1B—O2^xvi	79.0 (10)	N2C^xviii—Si2—Ce1B^viii	47.2 (12)
N2C^xv—Ce1B—O2^xvi	79.6 (11)	O1—Si2—Ce1B^viii	124.8 (8)
O1^xiv—Ce1B—O2^xvi	84.2 (7)	N2B^ix—Si2—Ce1B^viii	69.8 (19)
O3B—Ce1B—O2^xvi	71.3 (10)	N2A^xiv—Si2—Ce1B^viii	123.4 (16)
N1A—Ce1B—O2^xvi	160.5 (13)	Ce1C^xiii—Si2—Ce1B^viii	103.0 (2)
N3CA^xiii—Ce1B—Cl^xvi	134.6 (7)	Ce1A^xvii—Si2—Ce1B^viii	94.2 (6)
O3C^xiii—Ce1B—Cl^xvi	134.6 (7)	Ce1C^iv—Si2—Ce1B^viii	90.0 (3)
N1C^xiv—Ce1B—Cl^xvi	79.0 (10)	Ce1C^xv—Cl—Ce2^xxix	129.6 (3)
N2C^xv—Ce1B—Cl^xvi	79.6 (11)	Ce1C^xv—Cl—Ce1A^xx	108.8 (6)
O1^xiv—Ce1B—Cl^xvi	84.2 (7)	Ce2^xxix—Cl—Ce1A^xx	104.0 (3)
O3B—Ce1B—Cl^xvi	71.3 (10)	Ce1C^xv—Cl—Ce1B^xi	104.7 (3)
N1A—Ce1B—Cl^xvi	160.5 (13)	Ce2^xxix—Cl—Ce1B^xi	100.3 (6)
O2^xvi—Ce1B—Cl^xvi	0.0 (6)	Ce1A^xx—Cl—Ce1B^xi	107.9 (3)
N3CA^xiii—Ce1B—Si1B^xv	84.1 (7)	Si2—O1—Ce1A^xxv	130.5 (15)
O3C^xiii—Ce1B—Si1B^xv	84.1 (7)	Si2—O1—Ce1C^iv	100.4 (10)
N1C^xiv—Ce1B—Si1B^xv	145.1 (12)	Ce1A^xxv—O1—Ce1C^iv	87.9 (15)
N2C^xv—Ce1B—Si1B^xv	32.6 (11)	Si2—O1—Ce1B^xxiii	125 (2)
O1^xiv—Ce1B—Si1B^xv	104.3 (6)	Ce1A^xxv—O1—Ce1B^xxiii	96.0 (8)
O3B—Ce1B—Si1B^xv	31.6 (6)	Ce1C^iv—O1—Ce1B^xxiii	109.3 (8)
N1A—Ce1B—Si1B^xv	121.2 (9)	Si1A^xi—O3A—Ce1C^x	163.5 (17)
O2^xvi—Ce1B—Si1B^xv	73.0 (4)	Si1A^xi—O3A—Ce2^xxx	98 (2)
Cl^xvi—Ce1B—Si1B^xv	73.0 (4)	Ce1C^x—O3A—Ce2^xxx	95.7 (9)
N3CA^xiii—Ce1B—Si1C^ix	31.3 (6)	Si1A^xi—O3A—Ce1A	95.5 (11)
O3C^xiii—Ce1B—Si1C^ix	31.3 (6)	Ce1C^x—O3A—Ce1A	83.5 (17)
N1C^xiv—Ce1B—Si1C^ix	109.7 (10)	Ce2^xxx—O3A—Ce1A	123.7 (9)
N2C^xv—Ce1B—Si1C^ix	103.8 (13)	Si1B^xv—O3B—Ce1A^xxxi	154 (3)
O1^xiv—Ce1B—Si1C^ix	84.0 (8)	Si1B^xv—O3B—Ce1B	94.0 (16)
O3B—Ce1B—Si1C^ix	97.4 (10)	Ce1A^xxxi—O3B—Ce1B	99.0 (8)
N1A—Ce1B—Si1C^ix	32.6 (12)	Si1B^xv—O3B—Ce2^xxxii	92.1 (14)
O2^xvi—Ce1B—Si1C^ix	165.7 (4)	Ce1A^xxxi—O3B—Ce2^xxxii	101.7 (8)
Cl^xvi—Ce1B—Si1C^ix	165.7 (4)	Ce1B—O3B—Ce2^xxxii	116.9 (19)
Si1B^xv—Ce1B—Si1C^ix	102.2 (4)	Si1C^xx—O3C—Ce1B^xxii	103 (2)
N3AA^xvii—Ce1C—O3A^xvii	0.0 (19)	Si1C^xx—O3C—Ce2^xviii	94.3 (16)
N3AA^xvii—Ce1C—N2A^xviii	80.0 (16)	Ce1B^xxii—O3C—Ce2^xviii	112.5 (12)
O3A^xvii—Ce1C—N2A^xviii	80.0 (16)	Si1C^xx—O3C—Ce1A^xvii	159 (3)
N3AA^xvii—Ce1C—O1^xviii	98.4 (13)	Ce1B^xxii—O3C—Ce1A^xvii	95.7 (13)
O3A^xvii—Ce1C—O1^xviii	98.4 (13)	Ce2^xviii—O3C—Ce1A^xvii	87.3 (11)
N2A^xviii—Ce1C—O1^xviii	177.7 (14)	Si1C^xx—O3C—Ce1C	88.8 (10)
N3AA^xvii—Ce1C—N2B^xix	120.3 (13)	Ce1B^xxii—O3C—Ce1C	106.0 (16)
O3A^xvii—Ce1C—N2B^xix	120.3 (13)	Ce2^xviii—O3C—Ce1C	140 (2)
N2A^xviii—Ce1C—N2B^xix	118.0 (11)	Ce1A^xvii—O3C—Ce1C	77.0 (6)
O1^xviii—Ce1C—N2B^xix	61.2 (10)	Si1C—N1C—Si1B^xviii	117 (4)
N3AA^xvii—Ce1C—N2B^xx	87.5 (14)	Si1C—N1C—Ce1B^xxiii	105.9 (15)
O3A^xvii—Ce1C—N2B^xx	87.5 (14)	Si1B^xviii—N1C—Ce1B^xxiii	124 (2)
N2A^xviii—Ce1C—N2B^xx	67.3 (13)	Si1C—N1C—Ce2^xxvii	96.1 (16)
O1^xviii—Ce1C—N2B^xx	114.5 (12)	Si1B^xviii—N1C—Ce2^xxvii	97.4 (14)
N2B^xix—Ce1C—N2B^xx	151.9 (6)	Ce1B^xxiii—N1C—Ce2^xxvii	113 (2)
N3AA^xvii—Ce1C—O3C	69.0 (14)	Si1B—N1B—Si1A^xiv	120.8 (18)
O3A^xvii—Ce1C—O3C	69.0 (14)	Si1B—N1B—Ce1A^xxv	96 (3)
N2A^xviii—Ce1C—O3C	121.6 (13)	Si1A^xiv—N1B—Ce1A^xxv	130.4 (17)
O1^xviii—Ce1C—O3C	59.1 (10)	Si1B—N1B—Ce2^xxvi	103.9 (13)
N2B^xix—Ce1C—O3C	120.3 (13)	Si1A^xiv—N1B—Ce2^xxvi	97 (3)
N2B^xx—Ce1C—O3C	63.2 (8)	Ce1A^xxv—N1B—Ce2^xxvi	105.2 (10)
N3AA^xvii—Ce1C—O2^xxi	159.9 (6)	Si1C^ix—N1A—Si1A	122 (3)
O3A^xvii—Ce1C—O2^xxi	159.9 (6)	Si1C^ix—N1A—Ce1B	90.0 (12)
N2A^xviii—Ce1C—O2^xxi	95.6 (13)	Si1A—N1A—Ce1B	121 (2)
O1^xviii—Ce1C—O2^xxi	86.5 (10)	Si1C^ix—N1A—Ce1C^iv	85.5 (17)
N2B^xix—Ce1C—O2^xxi	79.2 (13)	Si1A—N1A—Ce1C^iv	85.6 (10)
N2B^xx—Ce1C—O2^xxi	72.8 (14)	Ce1B—N1A—Ce1C^iv	149.9 (11)
O3C—Ce1C—O2^xxi	97.6 (10)	Si1C^ix—N1A—Ce2^xxiv	140.4 (15)
N3AA^xvii—Ce1C—Cl^xxi	159.9 (6)	Si1A—N1A—Ce2^xxiv	91 (2)
O3A^xvii—Ce1C—Cl^xxi	159.9 (6)	Ce1B—N1A—Ce2^xxiv	90.2 (14)
N2A^xviii—Ce1C—Cl^xxi	95.6 (13)	Ce1C^iv—N1A—Ce2^xxiv	75.0 (8)
O1^xviii—Ce1C—Cl^xxi	86.5 (10)	Si2^iv—N2C—Si1B	141 (3)
N2B^xix—Ce1C—Cl^xxi	79.2 (13)	Si2^iv—N2C—Ce1B^xxi	103 (2)
N2B^xx—Ce1C—Cl^xxi	72.8 (14)	Si1B—N2C—Ce1B^xxi	97.4 (16)
O3C—Ce1C—Cl^xxi	97.6 (10)	Si2^iv—N2C—Ce1A^xxv	93.7 (13)
O2^xxi—Ce1C—Cl^xxi	0.0 (4)	Si1B—N2C—Ce1A^xxv	92 (2)
N3AA^xvii—Ce1C—N1A^xviii	97.9 (13)	Ce1B^xxi—N2C—Ce1A^xxv	139 (2)
O3A^xvii—Ce1C—N1A^xviii	97.9 (13)	Si2^xxv—N2B—Si1C	157 (4)
N2A^xviii—Ce1C—N1A^xviii	59.0 (11)	Si2^xxv—N2B—Ce1C^xxviii	96.6 (12)
O1^xviii—Ce1C—N1A^xviii	119.7 (10)	Si1C—N2B—Ce1C^xxviii	97 (2)
N2B^xix—Ce1C—N1A^xviii	60.4 (15)	Si2^xxv—N2B—Ce1C^xii	90.1 (13)
N2B^xx—Ce1C—N1A^xviii	123.9 (11)	Si1C—N2B—Ce1C^xii	94.6 (14)
O3C—Ce1C—N1A^xviii	165.7 (12)	Ce1C^xxviii—N2B—Ce1C^xii	130 (3)
O2^xxi—Ce1C—N1A^xviii	96.5 (10)	Si1A—N2A—Si2^xxiii	135 (2)
Cl^xxi—Ce1C—N1A^xviii	96.5 (10)	Si1A—N2A—Ce1C^iv	101 (3)
N3AA^xvii—Ce1C—Si2^xxii	83.5 (8)	Si2^xxiii—N2A—Ce1C^iv	95 (2)
O3A^xvii—Ce1C—Si2^xxii	83.5 (8)	Si1A—N2A—Ce1A^xvi	97 (2)
N2A^xviii—Ce1C—Si2^xxii	33.8 (7)	Si2^xxiii—N2A—Ce1A^xvi	88 (2)
O1^xviii—Ce1C—Si2^xxii	148.0 (6)	Ce1C^iv—N2A—Ce1A^xvi	152 (2)

Symmetry codes: (i) −x+1/2, −y, z−1/2; (ii) x−1, y−1, z; (iii) x−1/2, −y+1/2, −z; (iv) x−1/2, −y+1/2, −z+1; (v) x, y−1, z−1; (vi) x−1, y−1, z−1; (vii) −x, y−1/2, −z+1/2; (viii) x+1/2, −y+3/2, −z+1; (ix) −x+1, y+1/2, −z+1/2; (x) −x+3/2, −y+1, z−1/2; (xi) x+1, y, z; (xii) x, y, z−1; (xiii) −x+1, y+1/2, −z+3/2; (xiv) −x+1/2, −y+1, z+1/2; (xv) x, y+1, z; (xvi) x−1, y, z; (xvii) −x+3/2, −y+1, z+1/2; (xviii) x+1/2, −y+1/2, −z+1; (xix) −x+3/2, −y, z+1/2; (xx) x, y, z+1; (xxi) x, y−1, z; (xxii) −x+1, y−1/2, −z+3/2; (xxiii) −x+1/2, −y+1, z−1/2; (xxiv) −x, y+1/2, −z+1/2; (xxv) −x+1, y−1/2, −z+1/2; (xxvi) −x+1/2, −y, z+1/2; (xxvii) x+1/2, −y+1/2, −z; (xxviii) −x+3/2, −y, z−1/2; (xxix) x+1, y+1, z+1; (xxx) x+1, y+1, z; (xxxi) x−1/2, −y+3/2, −z+1; (xxxii) x, y+1, z+1.