catena-Poly[sesqui(1,2-ethanediammonium) [[aqua­(sulfato-κO)cerate(III)]-di-μ-sulfato-κ³O,O′:O′′;κ⁴O,O′:O′′,O′′′] dihydrate]

The polyanion of the title compound, {(C₂H₁₀N₂)_1.5[Ce(SO₄)₃(H₂O)]·2H₂O}_n, adopts a layer structure, and the cations and uncoordinated water mol­ecules are located between the layers. One of the cations lies on a center of inversion. The compound is isostructural with the Nd analog, whose structure was recently reported [Liu, Meng, Li, Cui, Wang & Pang (2005). J. Solid State Chem. 178, 1003–1007].

Key indicators

• Single-crystal X-ray study
• T = 291 K
• Mean [sigma](C-C) = 0.007 Å
• Disorder in solvent or counterion
• R factor = 0.030
• wR factor = 0.071
• Data-to-parameter ratio = 12.0

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT731_ALERT_1_B Bond    Calc     0.85(5), Rep   0.850(10) ......       5.00 su-Rat
              O1W  -H1W1    1.555   1.555
PLAT731_ALERT_1_B Bond    Calc     0.86(6), Rep   0.850(10) ......       6.00 su-Rat
              O1W  -H1W2    1.555   1.555
PLAT735_ALERT_1_B D-H     Calc     0.85(5), Rep   0.850(10) ......       5.00 su-Rat
              O1W  -H1#     1.555   1.555
PLAT735_ALERT_1_B D-H     Calc     0.86(6), Rep   0.850(10) ......       6.00 su-Rat
              O1W  -H2#     1.555   1.555

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...          6
PLAT223_ALERT_4_C Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...       3.33 Ratio
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................       9.00 Perc.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         16
PLAT731_ALERT_1_C Bond    Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              O2W  -H2W1    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              O2W  -H2W2    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              N1   -H1N1    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              N2   -H2N1    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.850(10) ......       3.00 su-Rat
              N2   -H2N2    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              N2   -H2N3    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.86(4), Rep   0.850(10) ......       4.00 su-Rat
              N3   -H3N1    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.850(10) ......       3.00 su-Rat
              N3   -H3N2    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              N3   -H3N3    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.95(3), Rep   0.950(10) ......       3.00 su-Rat
              C1   -H11     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.95(3), Rep   0.950(10) ......       3.00 su-Rat
              C1   -H12     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.95(4), Rep   0.950(10) ......       4.00 su-Rat
              C2   -H21     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.95(3), Rep   0.950(10) ......       3.00 su-Rat
              C2   -H22     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.95(3), Rep   0.950(10) ......       3.00 su-Rat
              C3   -H31     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.95(3), Rep   0.950(10) ......       3.00 su-Rat
              C3   -H32     1.555   1.555
PLAT732_ALERT_1_C Angle   Calc      109(5), Rep      109(2) ......       2.50 su-Rat
              H1W1 -O1W  -H1W2    1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc      110(5), Rep      109(2) ......       2.50 su-Rat
              H2W1 -O2W  -H2W2    1.555   1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              O2W  -H3#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              O2W  -H4#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              N1   -H7#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              N2   -H10#    1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              N2   -H12#    1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.850(10) ......       3.00 su-Rat
              N2   -H11#    1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.86(4), Rep   0.860(10) ......       4.00 su-Rat
              N3   -H13#    1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.850(10) ......       3.00 su-Rat
              N3   -H14#    1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              N3   -H15#    1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     1.85(5), Rep     1.85(2) ......       2.50 su-Rat
              H1#  -O2      1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     1.92(5), Rep     1.92(2) ......       2.50 su-Rat
              H3#  -O3      1.555   3.666
PLAT736_ALERT_1_C H...A   Calc     2.00(3), Rep   2.000(10) ......       3.00 su-Rat
              H7#  -O2      1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     2.13(3), Rep   2.140(10) ......       3.00 su-Rat
              H12# -O8      1.555   4.575
PLAT736_ALERT_1_C H...A   Calc     1.99(4), Rep   2.000(10) ......       4.00 su-Rat
              H13# -O4      1.555   4.575

   0 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
  36 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

  36 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion

---

Computing details

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: the atomic coordinates of the reported Nd analog were used as the starting model; program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

catena-Poly[sesqui(1,2-ethanediammonium) [[aqua(sulfato-κO)cerate(III)]-di-µ-sulfato-κ³O,O':O'';κ⁴O,O':O'',O'''] dihydrate]

Crystal data

(C2H10N2)1.5[Ce(SO4)3(H2O)]·2H2O	F(000) = 1144
Mr = 575.53	Dx = 2.237 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 3746 reflections
a = 6.6287 (4) Å	θ = 2.2–27.7°
b = 26.629 (2) Å	µ = 3.11 mm^−1
c = 10.0073 (6) Å	T = 291 K
β = 104.655 (1)°	Block, yellow
V = 1709.0 (2) Å^3	0.27 × 0.08 × 0.07 mm
Z = 4

Data collection

Bruker APEX area-detector diffractometer	3852 independent reflections
Radiation source: fine-focus sealed tube	3254 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.035
φ and ω scans	θmax = 27.5°, θmin = 1.5°
Absorption correction: multi-scan SADABS (Sheldrick, 1996)	h = −8→8
Tmin = 0.597, Tmax = 0.812	k = −34→23
10213 measured reflections	l = −12→13

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.030	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.071	All H-atom parameters refined
S = 0.99	w = 1/[σ^2(Fo^2) + (0.039P)^2] where P = (Fo^2 + 2Fc^2)/3
3852 reflections	(Δ/σ)max = 0.001
320 parameters	Δρmax = 0.74 e Å^−3
50 restraints	Δρmin = −0.71 e Å^−3

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Ce1	0.45419 (3)	0.676633 (7)	0.533475 (19)	0.01318 (7)
S1	0.59477 (14)	0.56382 (4)	0.75358 (9)	0.0195 (2)
S2	0.47060 (13)	0.75118 (3)	0.78372 (9)	0.01602 (19)
S3	−0.03347 (14)	0.65668 (4)	0.45530 (10)	0.0188 (2)
O1	0.5818 (5)	0.61804 (10)	0.7168 (3)	0.0294 (7)
O2	0.5686 (4)	0.53370 (11)	0.6266 (3)	0.0291 (6)
O3	0.4328 (4)	0.55217 (11)	0.8233 (3)	0.0336 (7)
O4	0.8025 (4)	0.55386 (11)	0.8447 (3)	0.0298 (7)
O5	0.6474 (4)	0.73587 (10)	0.7302 (3)	0.0207 (6)
O6	0.2857 (4)	0.72530 (10)	0.6975 (3)	0.0233 (6)
O7	0.4388 (4)	0.80617 (10)	0.7770 (3)	0.0216 (6)
O8	0.5030 (4)	0.73703 (10)	0.9301 (3)	0.0206 (6)
O9	0.0791 (4)	0.69860 (11)	0.4081 (3)	0.0254 (6)
O10	0.1311 (4)	0.62637 (10)	0.5498 (3)	0.0256 (6)
O11	−0.1761 (4)	0.67685 (10)	0.5333 (3)	0.0246 (6)
O12	−0.1445 (4)	0.62660 (13)	0.3395 (3)	0.0426 (9)
O1w	0.4633 (5)	0.59496 (11)	0.4083 (3)	0.0324 (7)
H1w1	0.493 (10)	0.5702 (16)	0.464 (5)	0.09 (3)*
H1w2	0.532 (10)	0.592 (2)	0.347 (5)	0.11 (3)*
O2w	0.7623 (6)	0.53175 (14)	0.1080 (4)	0.0429 (8)
H2w1	0.714 (10)	0.5034 (11)	0.124 (6)	0.09 (2)*
H2w2	0.772 (13)	0.533 (2)	0.025 (3)	0.14 (3)*
O3w'	0.490 (3)	0.6213 (10)	0.072 (2)	0.042 (6)	0.40 (5)
O3w	0.4544 (18)	0.6043 (8)	0.114 (2)	0.058 (4)	0.60 (5)
H3w1	0.555 (6)	0.5932 (12)	0.084 (5)	0.09 (3)*
H3w2	0.487 (8)	0.6331 (11)	0.151 (3)	0.09 (3)*
N1	0.9247 (6)	0.47130 (15)	0.6518 (4)	0.0317 (8)
H1n1	0.815 (3)	0.4881 (12)	0.650 (3)	0.033 (12)*
H1n2	0.997 (5)	0.4686 (14)	0.7349 (17)	0.035 (14)*
H1n3	0.891 (6)	0.4422 (7)	0.619 (4)	0.060 (18)*
N2	0.9232 (6)	0.79230 (14)	0.5996 (4)	0.0299 (8)
H2n1	1.017 (5)	0.7700 (14)	0.608 (4)	0.07 (2)*
H2n2	0.906 (6)	0.7996 (17)	0.678 (2)	0.045 (15)*
H2n3	0.810 (3)	0.7821 (16)	0.546 (3)	0.059 (18)*
N3	1.1247 (6)	0.87426 (15)	0.3564 (4)	0.0322 (8)
H3n1	1.030 (5)	0.8969 (14)	0.347 (4)	0.064 (19)*
H3n2	1.153 (6)	0.8693 (17)	0.280 (2)	0.054 (16)*
H3n3	1.232 (4)	0.8835 (19)	0.417 (4)	0.09 (3)*
C1	1.0531 (7)	0.4990 (2)	0.5759 (5)	0.0340 (10)
H11	1.180 (4)	0.4815 (14)	0.583 (6)	0.065 (18)*
H12	1.082 (7)	0.5331 (7)	0.602 (6)	0.08 (2)*
C2	0.9854 (7)	0.83922 (18)	0.5408 (5)	0.0308 (10)
H21	1.096 (4)	0.8564 (14)	0.602 (4)	0.055 (16)*
H22	0.863 (3)	0.8592 (12)	0.523 (4)	0.028 (12)*
C3	1.0500 (7)	0.82806 (16)	0.4117 (5)	0.0270 (9)
H31	1.166 (4)	0.8059 (13)	0.428 (4)	0.050 (15)*
H32	0.940 (4)	0.8140 (13)	0.342 (3)	0.027 (12)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ce1	0.01104 (10)	0.01443 (11)	0.01455 (11)	−0.00005 (8)	0.00412 (7)	0.00041 (8)
S1	0.0205 (5)	0.0174 (5)	0.0198 (5)	0.0017 (4)	0.0035 (4)	0.0031 (4)
S2	0.0150 (4)	0.0176 (5)	0.0159 (4)	−0.0006 (3)	0.0048 (3)	−0.0023 (3)
S3	0.0115 (4)	0.0226 (5)	0.0229 (5)	0.0001 (4)	0.0054 (3)	−0.0047 (4)
O1	0.0420 (17)	0.0179 (15)	0.0247 (15)	0.0023 (13)	0.0014 (13)	0.0045 (12)
O2	0.0373 (16)	0.0263 (16)	0.0230 (14)	0.0053 (13)	0.0066 (12)	−0.0027 (12)
O3	0.0287 (16)	0.0380 (19)	0.0374 (17)	−0.0012 (13)	0.0144 (14)	0.0028 (15)
O4	0.0235 (14)	0.0299 (17)	0.0319 (16)	0.0036 (12)	−0.0008 (12)	0.0100 (13)
O5	0.0171 (13)	0.0251 (15)	0.0211 (13)	0.0005 (11)	0.0070 (10)	−0.0041 (11)
O6	0.0149 (13)	0.0333 (16)	0.0222 (14)	−0.0039 (11)	0.0055 (11)	−0.0114 (12)
O7	0.0286 (14)	0.0177 (14)	0.0194 (13)	0.0033 (11)	0.0075 (11)	−0.0013 (11)
O8	0.0275 (14)	0.0171 (14)	0.0180 (13)	−0.0010 (11)	0.0072 (11)	−0.0014 (11)
O9	0.0177 (13)	0.0315 (16)	0.0276 (15)	0.0023 (12)	0.0070 (11)	0.0105 (13)
O10	0.0155 (13)	0.0235 (15)	0.0388 (16)	0.0032 (11)	0.0086 (12)	0.0071 (13)
O11	0.0148 (13)	0.0312 (16)	0.0302 (15)	−0.0001 (11)	0.0101 (11)	−0.0064 (13)
O12	0.0226 (15)	0.055 (2)	0.0475 (19)	−0.0010 (14)	0.0047 (14)	−0.0315 (18)
O1w	0.051 (2)	0.0226 (17)	0.0272 (16)	0.0010 (14)	0.0158 (15)	−0.0004 (14)
O2w	0.049 (2)	0.045 (2)	0.0307 (18)	−0.0026 (18)	0.0031 (15)	0.0083 (16)
O3w'	0.041 (7)	0.051 (9)	0.033 (7)	0.023 (5)	0.003 (4)	−0.011 (5)
O3w	0.056 (5)	0.059 (7)	0.059 (7)	−0.002 (4)	0.018 (4)	−0.023 (5)
N1	0.0293 (19)	0.028 (2)	0.037 (2)	0.0074 (17)	0.0080 (17)	0.0006 (18)
N2	0.030 (2)	0.031 (2)	0.029 (2)	−0.0061 (18)	0.0093 (16)	0.0053 (17)
N3	0.031 (2)	0.035 (2)	0.034 (2)	−0.0030 (18)	0.0154 (18)	0.0046 (18)
C1	0.032 (2)	0.039 (3)	0.029 (2)	−0.005 (2)	0.0034 (19)	0.000 (2)
C2	0.036 (2)	0.028 (2)	0.035 (3)	0.000 (2)	0.020 (2)	0.001 (2)
C3	0.031 (2)	0.025 (2)	0.028 (2)	−0.0034 (18)	0.0128 (18)	−0.0007 (18)

Geometric parameters (Å, º)

Ce1—O1	2.393 (3)	C2—C3	1.491 (6)
Ce1—O5	2.594 (3)	O1w—H1w1	0.85 (1)
Ce1—O6	2.559 (2)	O1w—H1w2	0.85 (1)
Ce1—O7^i	2.583 (2)	O2w—H2w1	0.85 (1)
Ce1—O8^i	2.575 (3)	O2w—H2w2	0.85 (1)
Ce1—O11^ii	2.451 (3)	O3w'—H3w1	0.86 (1)
Ce1—O9	2.554 (3)	O3w'—H3w2	0.85 (1)
Ce1—O10	2.566 (3)	O3w—H3w1	0.85 (1)
Ce1—O1w	2.518 (3)	O3w—H3w2	0.85 (1)
S1—O3	1.454 (3)	N1—H1n1	0.85 (1)
S1—O4	1.471 (3)	N1—H1n2	0.85 (1)
S1—O2	1.476 (3)	N1—H1n3	0.85 (1)
S1—O1	1.487 (3)	N2—H2n1	0.85 (1)
S2—O5	1.464 (3)	N2—H2n2	0.85 (1)
S2—O8	1.475 (3)	N2—H2n3	0.85 (1)
S2—O7	1.478 (3)	N3—H3n1	0.85 (1)
S2—O6	1.479 (3)	N3—H3n2	0.85 (1)
S3—O12	1.447 (3)	N3—H3n3	0.85 (1)
S3—O11	1.472 (3)	C1—H11	0.95 (1)
S3—O9	1.485 (3)	C1—H12	0.95 (1)
S3—O10	1.487 (3)	C2—H21	0.95 (1)
N1—C1	1.474 (5)	C2—H22	0.95 (1)
N3—C3	1.484 (5)	C3—H31	0.95 (1)
N2—C2	1.483 (6)	C3—H32	0.95 (1)
C1—C1^iii	1.505 (9)
O1—Ce1—O5	78.7 (1)	O11—S3—O9	109.7 (2)
O1—Ce1—O6	88.0 (1)	O12—S3—O10	110.6 (2)
O1—Ce1—O7^i	142.6 (1)	O11—S3—O10	109.1 (2)
O1—Ce1—O8^i	146.5 (1)	O9—S3—O10	105.3 (2)
O1—Ce1—O9	129.6 (1)	S1—O1—Ce1	144.1 (2)
O1—Ce1—O10	75.5 (1)	S2—O5—Ce1	99.2 (1)
O1—Ce1—O11^ii	80.9 (1)	S2—O6—Ce1	100.3 (1)
O1—Ce1—O1w	76.7 (1)	S2—O7—Ce1^iv	99.3 (1)
O5—Ce1—O6	54.4 (1)	S2—O8—Ce1^iv	99.8 (1)
O5—Ce1—O7^i	122.3 (1)	S3—O9—Ce1	100.2 (1)
O5—Ce1—O8^i	71.0 (1)	S3—O10—Ce1	99.6 (1)
O5—Ce1—O9	117.8 (1)	S3—O11—Ce1^v	140.9 (2)
O5—Ce1—O10	121.9 (1)	N1—C1—C1^iii	110.7 (5)
O5—Ce1—O11^ii	72.4 (1)	N2—C2—C3	110.2 (4)
O5—Ce1—O1w	146.4 (1)	N3—C3—C2	110.7 (4)
O6—Ce1—O7^i	129.3 (1)	Ce1—O1w—H1w1	112 (4)
O6—Ce1—O8^i	85.7 (1)	Ce1—O1w—H1w2	121 (5)
O6—Ce1—O9	70.8 (1)	H1w1—O1w—H1w2	109 (2)
O6—Ce1—O10	73.5 (1)	H2w1—O2w—H2w2	109 (2)
O6—Ce1—O11^ii	126.7 (1)	H3w1—O3w'—H3w2	109 (2)
O6—Ce1—O1w	145.7 (1)	H3w1—O3w—H3w2	109 (2)
O7^i—Ce1—O8^i	54.5 (1)	C1—N1—H1n1	109 (3)
O7^i—Ce1—O9	71.5 (1)	C1—N1—H1n2	107 (3)
O7^i—Ce1—O10	109.4 (1)	H1n1—N1—H1n2	109 (2)
O7^i—Ce1—O11^ii	77.7 (1)	C1—N1—H1n3	113 (3)
O7^i—Ce1—O1w	70.1 (1)	H1n1—N1—H1n3	110 (2)
O8^i—Ce1—O9	78.7 (1)	H1n2—N1—H1n3	109 (2)
O8^i—Ce1—O10	133.1 (1)	C2—N2—H2n1	111 (3)
O8^i—Ce1—O11^ii	76.7 (1)	C2—N2—H2n2	107 (3)
O8^i—Ce1—O1w	123.4 (1)	H2n1—N2—H2n2	110 (2)
O9—Ce1—O10	55.0 (1)	C2—N2—H2n3	108 (3)
O9—Ce1—O11^ii	148.1 (1)	H2n1—N2—H2n3	110 (2)
O9—Ce1—O1w	95.5 (1)	H2n2—N2—H2n3	111 (2)
O10—Ce1—O11^ii	148.5 (1)	C3—N3—H3n1	109 (3)
O10—Ce1—O1w	72.9 (1)	C3—N3—H3n2	112 (3)
O11^ii—Ce1—O1w	81.5 (1)	H3n1—N3—H3n2	109 (2)
O3—S1—O4	110.7 (2)	C3—N3—H3n3	106 (4)
O3—S1—O2	110.9 (2)	H3n1—N3—H3n3	110 (2)
O4—S1—O2	108.9 (2)	H3n2—N3—H3n3	111 (2)
O3—S1—O1	108.8 (2)	N1—C1—H11	109 (3)
O4—S1—O1	108.4 (2)	C1^iii—C1—H11	106 (3)
O2—S1—O1	109.1 (2)	N1—C1—H12	116 (4)
O5—S2—O8	111.3 (2)	C1^iii—C1—H12	105 (4)
O5—S2—O7	112.2 (2)	H11—C1—H12	110 (2)
O8—S2—O7	106.3 (2)	N2—C2—H21	113 (3)
O5—S2—O6	106.2 (2)	C3—C2—H21	108 (3)
O8—S2—O6	110.6 (2)	N2—C2—H22	104 (3)
O7—S2—O6	110.3 (2)	C3—C2—H22	112 (3)
O5—S2—Ce1^iv	130.3 (1)	H21—C2—H22	110 (2)
O8—S2—Ce1^iv	53.0 (1)	N3—C3—H31	104 (3)
O7—S2—Ce1^iv	53.4 (1)	C2—C3—H31	112 (3)
O6—S2—Ce1^iv	123.5 (1)	N3—C3—H32	109 (3)
O12—S3—O11	111.2 (2)	C2—C3—H32	112 (2)
O12—S3—O9	110.8 (2)	H31—C3—H32	109 (2)
O3—S1—O1—Ce1	−98.8 (3)	O5—Ce1—O6—S2	−0.24 (11)
O4—S1—O1—Ce1	140.8 (3)	O5—S2—O7—Ce1^iv	−124.52 (13)
O2—S1—O1—Ce1	22.4 (4)	O8—S2—O7—Ce1^iv	−2.61 (16)
O11^ii—Ce1—O1—S1	−103.5 (3)	O6—S2—O7—Ce1^iv	117.31 (13)
O1w—Ce1—O1—S1	−20.2 (3)	O5—S2—O8—Ce1^iv	125.07 (14)
O9—Ce1—O1—S1	66.0 (3)	O7—S2—O8—Ce1^iv	2.63 (16)
O6—Ce1—O1—S1	128.8 (3)	O6—S2—O8—Ce1^iv	−117.15 (14)
O10—Ce1—O1—S1	55.3 (3)	O12—S3—O9—Ce1	−118.48 (16)
O8^i—Ce1—O1—S1	−152.0 (2)	O11—S3—O9—Ce1	118.34 (14)
O7^i—Ce1—O1—S1	−47.8 (4)	O10—S3—O9—Ce1	1.09 (17)
O5—Ce1—O1—S1	−177.2 (3)	O1—Ce1—O9—S3	−13.4 (2)
O8—S2—O5—Ce1	120.02 (14)	O11^ii—Ce1—O9—S3	146.67 (14)
O7—S2—O5—Ce1	−120.96 (13)	O1w—Ce1—O9—S3	63.92 (15)
O6—S2—O5—Ce1	−0.36 (16)	O6—Ce1—O9—S3	−83.74 (14)
Ce1^iv—S2—O5—Ce1	178.98 (5)	O10—Ce1—O9—S3	−0.75 (12)
O1—Ce1—O5—S2	−95.51 (14)	O8^i—Ce1—O9—S3	−173.11 (15)
O11^ii—Ce1—O5—S2	−179.48 (15)	O7^i—Ce1—O9—S3	130.73 (16)
O1w—Ce1—O5—S2	−138.95 (15)	O5—Ce1—O9—S3	−111.89 (14)
O9—Ce1—O5—S2	33.49 (16)	O12—S3—O10—Ce1	118.67 (17)
O6—Ce1—O5—S2	0.25 (11)	O11—S3—O10—Ce1	−118.72 (14)
O10—Ce1—O5—S2	−30.65 (17)	O9—S3—O10—Ce1	−1.09 (17)
O8^i—Ce1—O5—S2	98.87 (14)	O1—Ce1—O10—S3	170.73 (16)
O7^i—Ce1—O5—S2	118.22 (13)	O11^ii—Ce1—O10—S3	−146.25 (15)
O5—S2—O6—Ce1	0.36 (17)	O1w—Ce1—O10—S3	−109.03 (16)
O8—S2—O6—Ce1	−120.50 (13)	O9—Ce1—O10—S3	0.74 (12)
O7—S2—O6—Ce1	122.15 (13)	O6—Ce1—O10—S3	78.49 (14)
Ce1^iv—S2—O6—Ce1	−179.03 (4)	O8^i—Ce1—O10—S3	11.0 (2)
O1—Ce1—O6—S2	77.24 (14)	O7^i—Ce1—O10—S3	−48.11 (16)
O11^ii—Ce1—O6—S2	0.08 (19)	O5—Ce1—O10—S3	104.27 (14)
O1w—Ce1—O6—S2	139.93 (16)	O12—S3—O11—Ce1^v	0.1 (3)
O9—Ce1—O6—S2	−149.33 (16)	O9—S3—O11—Ce1^v	123.1 (2)
O10—Ce1—O6—S2	152.73 (16)	O10—S3—O11—Ce1^v	−122.1 (3)
O8^i—Ce1—O6—S2	−69.84 (14)	N2—C2—C3—N3	−176.6 (4)
O7^i—Ce1—O6—S2	−105.43 (14)

Symmetry codes: (i) x, −y+3/2, z−1/2; (ii) x+1, y, z; (iii) −x+2, −y+1, −z+1; (iv) x, −y+3/2, z+1/2; (v) x−1, y, z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H1w1···O2	0.85 (1)	1.85 (2)	2.673 (4)	161 (6)
O1w—H1w2···O3w	0.85 (1)	2.28 (5)	2.94 (3)	134 (6)
O2w—H2w1···O3^vi	0.85 (1)	1.92 (2)	2.755 (5)	168 (6)
O2w—H2w2···O4^vii	0.85 (1)	1.95 (2)	2.778 (4)	164 (6)
O3w—H3w1···O2w	0.85 (1)	2.11 (2)	2.82 (1)	141 (3)
O3w—H3w2···O7^i	0.85 (1)	2.13 (2)	2.91 (1)	151 (4)
O3w′—H3w1···O2w	0.86 (1)	2.11 (2)	2.96 (2)	169 (4)
O3w′—H3w2···O7^i	0.85 (1)	2.13 (2)	2.90 (1)	151 (4)
N1—H1n1···O2	0.85 (1)	2.00 (1)	2.845 (5)	172 (4)
N1—H1n2···O2w^iii	0.85 (1)	1.94 (2)	2.750 (5)	160 (4)
N1—H1n3···O10^vi	0.85 (1)	2.46 (2)	3.255 (5)	155 (4)
N1—H1n3···O12^vi	0.85 (1)	2.45 (3)	2.977 (5)	121 (3)
N1—H1n3···O1w^vi	0.85 (1)	2.50 (4)	3.051 (5)	123 (3)
N2—H2n1···O6^ii	0.85 (1)	2.14 (2)	2.954 (5)	161 (4)
N2—H2n3···O8^i	0.85 (1)	2.14 (1)	2.976 (5)	171 (4)
N2—H2n2···O9^viii	0.85 (1)	2.30 (2)	3.007 (5)	142 (3)
N3—H3n1···O4^i	0.86 (1)	2.00 (1)	2.848 (5)	173 (4)
N3—H3n2···O10^ix	0.85 (1)	2.27 (2)	3.080 (5)	160 (4)
N3—H3n3···O3w^viii	0.85 (1)	2.17 (2)	2.98 (2)	162 (5)

Symmetry codes: (i) x, −y+3/2, z−1/2; (ii) x+1, y, z; (iii) −x+2, −y+1, −z+1; (vi) −x+1, −y+1, −z+1; (vii) x, y, z−1; (viii) x+1, −y+3/2, z+1/2; (ix) x+1, −y+3/2, z−1/2.