Hydrated metal(II) complexes of N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) derivatives of glycine, glycylglycine, threonine, serine, valine and methionine: a monomeric complex and coordination polymers in one, two and three dimensions linked by hydrogen bonding

Nine hydrated complexes of Group 2 (alkaline earth) cations with organic ligands which are N-substituted amino acids containing the 6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl group have been structurally characterized. The octahydrated calcium glycinate complex, where the six-coordinate Ca cation lies on an inversion centre in the space group P, forms a finite (zero-dimensional) complex. The hexahydrated barium glycinate complex contains eight-coordinate Ba and it is isostructural with the known Sr analogue, and its one-dimensional coordination polymer takes the form of a simple chain. The octahydrated calcium and strontium threonine complexes are isostructural, with eight-coordinate cations lying on twofold rotation axes in the space group C2: the one-dimensional coordination polymers take the form of a chain of spiro-fused rings and a similar chain of spiro-fused rings is found in the heptahydrated barium serine complex, although here the ten-coordinate cation lies in a general position. In the tetrahydrated strontium and barium glycylglycinate complexes, the eight-coordinate cations lie on twofold rotation axes in the space group C2/c, but in the Sr complex the coordination polymer is a chain of spiro-fused rings, while in the Ba complex the coordination polymer forms deeply puckered sheets. There are two types of Ca site in the hexahydrated calcium valine complex: one is eight coordinate and gives rise to a two-dimensional coordination polymer, while the other is seven coordinate forming a finite, zero-dimensional coordination complex. In the heptahydrated barium methionine complex, the coordination polymer is three dimensional. In all of the complexes, the coordination aggregates are further linked by an extensive series of hydrogen bonds.

S1. Comment

In full text version

S2. Experimental

In full text version

S3. Refinement

In full text version

Computing details

For all compounds, data collection: Kappa-CCD server software (Nonius, 1997); cell refinement: DENZO-SMN (Otwinowski & Minor, 1997); data reduction: DENZO-SMN (Otwinowski & Minor, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997b); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997a) and PRPKAPPA (Ferguson, 1999).

Figures

In full text version.

(I) #Ca(py-gly)₂. 8(H₂O)

Crystal data

C14H24CaN10O12·4(H2O)	Z = 1
Mr = 636.58	F(000) = 334
Triclinic, P1	Dx = 1.605 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.4540 (7) Å	Cell parameters from 2833 reflections
b = 7.6148 (11) Å	θ = 2.9–27.0°
c = 12.5939 (17) Å	µ = 0.33 mm^−1
α = 95.850 (6)°	T = 120 K
β = 97.040 (8)°	Lath, pink
γ = 110.038 (8)°	0.10 × 0.07 × 0.01 mm
V = 658.52 (14) Å^3

Data collection

Kappa-CCD diffractometer	2833 independent reflections
Radiation source: fine-focus sealed X-ray tube	1311 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.103
ϕ scans, and ω scans with κ offsets	θmax = 27.0°, θmin = 2.9°
Absorption correction: multi-scan DENZO-SMN (Otwinowski & Minor, 1997)	h = −9→9
Tmin = 0.963, Tmax = 0.998	k = −9→9
5368 measured reflections	l = −16→16

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)] = 0.057	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.150	H-atom parameters constrained
S = 0.90	w = 1/[σ^2(Fo^2) + (0.0574P)^2] where P = (Fo^2 + 2Fc^2)/3
2833 reflections	(Δ/σ)max < 0.001
188 parameters	Δρmax = 0.39 e Å^−3
0 restraints	Δρmin = −0.51 e Å^−3

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

	x	y	z	Uiso*/Ueq
Ca1	0.5000	0.5000	0.5000	0.0224 (3)
N1	0.1464 (4)	0.6740 (4)	0.9192 (3)	0.0207 (8)
C2	−0.0348 (5)	0.6066 (5)	0.8681 (3)	0.0190 (9)
N2	−0.0766 (4)	0.4935 (4)	0.7736 (3)	0.0225 (8)
C121	0.0710 (5)	0.4482 (5)	0.7239 (3)	0.0237 (10)
C122	0.1635 (5)	0.5834 (6)	0.6486 (3)	0.0247 (10)
O121	0.2939 (4)	0.5489 (4)	0.6072 (2)	0.0311 (8)
O122	0.1071 (4)	0.7171 (4)	0.6330 (2)	0.0292 (7)
N3	−0.1861 (4)	0.6406 (4)	0.9076 (3)	0.0186 (8)
C3	−0.3839 (5)	0.5626 (6)	0.8454 (3)	0.0259 (10)
C4	−0.1558 (5)	0.7495 (5)	1.0078 (3)	0.0203 (9)
O4	−0.2925 (3)	0.7746 (4)	1.0436 (2)	0.0292 (7)
C5	0.0419 (5)	0.8280 (5)	1.0657 (3)	0.0203 (9)
N5	0.0640 (4)	0.9379 (5)	1.1596 (3)	0.0246 (8)
O5	0.2372 (4)	1.0115 (4)	1.2156 (2)	0.0272 (7)
C6	0.1858 (5)	0.7826 (5)	1.0155 (3)	0.0216 (10)
N6	0.3677 (4)	0.8490 (5)	1.0660 (3)	0.0256 (9)
O1	0.2418 (3)	0.2450 (4)	0.3919 (2)	0.0263 (7)
O2	0.4387 (4)	0.7072 (4)	0.3833 (2)	0.0271 (7)
O3	0.2328 (4)	0.8914 (4)	0.4647 (2)	0.0381 (8)
O4W	0.6811 (4)	0.9173 (4)	0.2596 (2)	0.0357 (8)
H2	−0.1976	0.4448	0.7401	0.027*
H12A	0.0122	0.3186	0.6825	0.028*
H12B	0.1736	0.4484	0.7819	0.028*
H3A	−0.4304	0.4241	0.8361	0.039*
H3B	−0.3836	0.6040	0.7742	0.039*
H3C	−0.4695	0.6078	0.8845	0.039*
H6A	0.4571	0.8212	1.0359	0.031*
H6B	0.3993	0.9210	1.1297	0.031*
H1X	0.1211	0.2598	0.3806	0.032*
H1Y	0.2507	0.1624	0.3338	0.032*
H2X	0.5286	0.7725	0.3416	0.033*
H2Y	0.3700	0.7771	0.4135	0.033*
H3X	0.1768	0.8379	0.5223	0.046*
H3Y	0.2269	1.0131	0.4674	0.046*
H4X	0.7438	0.9011	0.2010	0.043*
H4Y	0.7418	1.0436	0.2935	0.043*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ca1	0.0213 (6)	0.0253 (7)	0.0219 (7)	0.0101 (5)	0.0052 (5)	0.0017 (5)
N1	0.0195 (18)	0.0234 (19)	0.020 (2)	0.0097 (15)	0.0036 (15)	−0.0014 (16)
C2	0.020 (2)	0.020 (2)	0.020 (2)	0.0086 (17)	0.0068 (17)	0.0050 (18)
N2	0.0181 (17)	0.029 (2)	0.020 (2)	0.0080 (15)	0.0039 (14)	0.0001 (16)
C121	0.024 (2)	0.025 (2)	0.028 (3)	0.0130 (18)	0.0120 (18)	0.0071 (19)
C122	0.020 (2)	0.027 (3)	0.022 (3)	0.0050 (19)	0.0022 (18)	−0.003 (2)
O121	0.0297 (16)	0.0368 (18)	0.0344 (19)	0.0179 (14)	0.0149 (14)	0.0072 (15)
O122	0.0295 (15)	0.0314 (18)	0.0337 (19)	0.0161 (14)	0.0130 (14)	0.0089 (14)
N3	0.0155 (16)	0.0196 (18)	0.021 (2)	0.0073 (14)	0.0020 (14)	0.0013 (15)
C3	0.016 (2)	0.032 (3)	0.028 (3)	0.0070 (18)	0.0024 (18)	0.005 (2)
C4	0.020 (2)	0.020 (2)	0.023 (2)	0.0071 (18)	0.0063 (18)	0.0079 (18)
O4	0.0221 (14)	0.0385 (18)	0.0306 (18)	0.0155 (13)	0.0086 (13)	0.0010 (14)
C5	0.017 (2)	0.019 (2)	0.027 (3)	0.0090 (17)	0.0054 (17)	0.0041 (19)
N5	0.0291 (19)	0.025 (2)	0.020 (2)	0.0102 (16)	0.0038 (16)	0.0024 (16)
O5	0.0240 (15)	0.0319 (17)	0.0220 (17)	0.0091 (13)	−0.0025 (13)	−0.0006 (14)
C6	0.017 (2)	0.018 (2)	0.028 (3)	0.0040 (17)	0.0029 (18)	0.0061 (19)
N6	0.0182 (18)	0.033 (2)	0.026 (2)	0.0106 (15)	0.0040 (15)	0.0004 (17)
O1	0.0246 (14)	0.0304 (17)	0.0249 (17)	0.0127 (13)	0.0026 (12)	−0.0002 (13)
O2	0.0285 (15)	0.0278 (17)	0.0290 (18)	0.0130 (13)	0.0105 (13)	0.0049 (14)
O3	0.055 (2)	0.0322 (18)	0.041 (2)	0.0249 (16)	0.0237 (16)	0.0128 (15)
O4W	0.0350 (16)	0.0350 (19)	0.0300 (19)	0.0034 (14)	0.0134 (14)	−0.0033 (15)

Geometric parameters (Å, º)

Ca1—O121	2.263 (3)	C3—H3A	0.98
Ca1—O121^i	2.263 (3)	C3—H3B	0.98
Ca1—O1^i	2.363 (3)	C3—H3C	0.98
Ca1—O1	2.363 (3)	C4—O4	1.227 (4)
Ca1—O2^i	2.379 (3)	C4—C5	1.451 (5)
Ca1—O2	2.379 (3)	C5—N5	1.335 (5)
N1—C2	1.321 (5)	C5—C6	1.430 (5)
N1—C6	1.336 (5)	N5—O5	1.296 (4)
C2—N2	1.331 (5)	C6—N6	1.323 (5)
C2—N3	1.377 (4)	N6—H6A	0.88
N2—C121	1.451 (4)	N6—H6B	0.88
N2—H2	0.88	O1—H1X	0.94
C121—C122	1.520 (5)	O1—H1Y	0.94
C121—H12A	0.99	O2—H2X	0.94
C121—H12B	0.99	O2—H2Y	0.94
C122—O121	1.247 (4)	O3—H3X	0.94
C122—O122	1.251 (5)	O3—H3Y	0.94
N3—C4	1.386 (5)	O4W—H4X	0.94
N3—C3	1.471 (4)	O4W—H4Y	0.94
O121—Ca1—O121^i	180.000 (1)	C122—O121—Ca1	167.9 (3)
O121—Ca1—O1^i	90.01 (9)	C2—N3—C4	120.7 (3)
O121^i—Ca1—O1^i	89.99 (9)	C2—N3—C3	121.3 (3)
O121—Ca1—O1	89.99 (9)	C4—N3—C3	118.0 (3)
O121^i—Ca1—O1	90.01 (9)	N3—C3—H3A	109.5
O1^i—Ca1—O1	180.0	N3—C3—H3B	109.5
O121—Ca1—O2^i	88.20 (10)	H3A—C3—H3B	109.5
O121^i—Ca1—O2^i	91.80 (10)	N3—C3—H3C	109.5
O1^i—Ca1—O2^i	89.41 (9)	H3A—C3—H3C	109.5
O1—Ca1—O2^i	90.59 (9)	H3B—C3—H3C	109.5
O121—Ca1—O2	91.80 (10)	O4—C4—N3	120.1 (3)
O121^i—Ca1—O2	88.20 (10)	O4—C4—C5	123.4 (4)
O1^i—Ca1—O2	90.59 (9)	N3—C4—C5	116.5 (3)
O1—Ca1—O2	89.41 (9)	N5—C5—C6	128.8 (3)
O2^i—Ca1—O2	180.00 (10)	N5—C5—C4	113.9 (3)
C2—N1—C6	117.9 (3)	C6—C5—C4	117.3 (4)
N1—C2—N2	118.3 (3)	O5—N5—C5	117.0 (3)
N1—C2—N3	124.4 (3)	N6—C6—N1	117.4 (3)
N2—C2—N3	117.2 (3)	N6—C6—C5	119.4 (4)
C2—N2—C121	122.1 (3)	N1—C6—C5	123.2 (3)
C2—N2—H2	119.0	C6—N6—H6A	120.0
C121—N2—H2	119.0	C6—N6—H6B	120.0
N2—C121—C122	114.2 (3)	H6A—N6—H6B	120.0
N2—C121—H12A	108.7	Ca1—O1—H1X	116.3
C122—C121—H12A	108.7	Ca1—O1—H1Y	126.6
N2—C121—H12B	108.7	H1X—O1—H1Y	110.1
C122—C121—H12B	108.7	Ca1—O2—H2X	122.9
H12A—C121—H12B	107.6	Ca1—O2—H2Y	111.6
O121—C122—O122	125.5 (4)	H2X—O2—H2Y	114.6
O121—C122—C121	114.9 (4)	H3X—O3—H3Y	107.8
O122—C122—C121	119.6 (3)	H4X—O4W—H4Y	107.4
C6—N1—C2—N2	−178.0 (4)	C2—N3—C4—O4	−177.9 (3)
C6—N1—C2—N3	0.0 (6)	C3—N3—C4—O4	1.9 (5)
N1—C2—N2—C121	−2.1 (6)	C2—N3—C4—C5	1.7 (5)
N3—C2—N2—C121	179.8 (3)	C3—N3—C4—C5	−178.5 (3)
C2—N2—C121—C122	−90.3 (5)	O4—C4—C5—N5	−3.0 (6)
N2—C121—C122—O121	178.4 (3)	N3—C4—C5—N5	177.4 (3)
N2—C121—C122—O122	−1.3 (5)	O4—C4—C5—C6	178.2 (4)
O122—C122—O121—Ca1	−42.6 (15)	N3—C4—C5—C6	−1.4 (5)
C121—C122—O121—Ca1	137.7 (11)	C6—C5—N5—O5	−1.7 (6)
O1^i—Ca1—O121—C122	116.5 (13)	C4—C5—N5—O5	179.6 (3)
O1—Ca1—O121—C122	−63.5 (13)	C2—N1—C6—N6	179.9 (3)
O2^i—Ca1—O121—C122	−154.1 (13)	C2—N1—C6—C5	0.2 (6)
O2—Ca1—O121—C122	25.9 (13)	N5—C5—C6—N6	2.2 (6)
N1—C2—N3—C4	−1.0 (6)	C4—C5—C6—N6	−179.1 (4)
N2—C2—N3—C4	177.0 (4)	N5—C5—C6—N1	−178.2 (4)
N1—C2—N3—C3	179.2 (4)	C4—C5—C6—N1	0.5 (6)
N2—C2—N3—C3	−2.8 (5)

Symmetry code: (i) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2···O2^ii	0.88	2.12	2.962 (4)	159
N6—H6A···O4^iii	0.88	2.01	2.818 (4)	152
N6—H6B···O5	0.88	1.96	2.613 (4)	130
O1—H1X···O122^ii	0.94	1.76	2.698 (4)	177
O1—H1Y···O5^iv	0.94	1.75	2.688 (4)	172
O2—H2X···O4W	0.94	1.80	2.733 (3)	172
O2—H2Y···O3	0.94	1.70	2.635 (4)	176
O3—H3X···O122	0.94	1.78	2.710 (4)	169
O3—H3Y···O1^v	0.94	2.07	2.914 (4)	149
O4W—H4X···O4^vi	0.94	2.06	2.880 (4)	145
O4W—H4X···N5^vi	0.94	2.43	3.220 (4)	141
O4W—H4Y···O122^vii	0.94	1.85	2.787 (4)	172

Symmetry codes: (ii) −x, −y+1, −z+1; (iii) x+1, y, z; (iv) x, y−1, z−1; (v) x, y+1, z; (vi) x+1, y, z−1; (vii) −x+1, −y+2, −z+1.

(II) # Ba(py-gly)₂·6(H₂O)

Crystal data

C14H26BaN10O13·H2O	F(000) = 1400
Mr = 697.79	Dx = 1.836 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 5709 reflections
a = 24.9613 (4) Å	θ = 3.0–27.5°
b = 6.9157 (1) Å	µ = 1.66 mm^−1
c = 14.6427 (2) Å	T = 120 K
β = 93.149 (1)°	Plate, yellow
V = 2523.88 (6) Å^3	0.42 × 0.36 × 0.08 mm
Z = 4

Data collection

Kappa-CCD diffractometer	5709 independent reflections
Radiation source: fine-focus sealed X-ray tube	5255 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.074
ϕ scans, and ω scans with κ offsets	θmax = 27.5°, θmin = 3.0°
Absorption correction: multi-scan DENZO-SMN (Otwinowski & Minor, 1997)	h = −32→32
Tmin = 0.548, Tmax = 0.881	k = −8→8
26202 measured reflections	l = −18→18

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)] = 0.078	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.208	H-atom parameters constrained
S = 1.19	w = 1/[σ^2(Fo^2) + (0.0001P)^2 + 84.2219P] where P = (Fo^2 + 2Fc^2)/3
5739 reflections	(Δ/σ)max = 0.001
354 parameters	Δρmax = 3.61 e Å^−3
0 restraints	Δρmin = −4.21 e Å^−3

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

	x	y	z	Uiso*/Ueq
Ba1	0.28290 (2)	0.15712 (8)	0.40763 (4)	0.01888 (17)
N11	0.0197 (3)	0.2742 (13)	0.5389 (5)	0.0230 (17)
C12	0.0508 (4)	0.2492 (15)	0.4676 (7)	0.0227 (19)
N12	0.1031 (3)	0.2668 (14)	0.4842 (6)	0.0272 (19)
C121	0.1288 (4)	0.3121 (17)	0.5734 (7)	0.028 (2)
C122	0.1876 (4)	0.3548 (15)	0.5618 (7)	0.025 (2)
O121	0.2049 (3)	0.3486 (14)	0.4846 (6)	0.0367 (19)
O122	0.2148 (3)	0.3955 (13)	0.6343 (6)	0.0361 (19)
C13	0.0689 (5)	0.193 (2)	0.3045 (8)	0.037 (3)
N13	0.0315 (3)	0.2104 (13)	0.3803 (5)	0.0232 (17)
C14	−0.0234 (4)	0.1826 (17)	0.3593 (7)	0.029 (2)
O14	−0.0390 (3)	0.1406 (15)	0.2808 (5)	0.043 (2)
C15	−0.0580 (4)	0.2084 (15)	0.4343 (7)	0.024 (2)
N15	−0.1100 (3)	0.1776 (14)	0.4129 (6)	0.0290 (19)
O15	−0.1430 (3)	0.2029 (14)	0.4762 (6)	0.041 (2)
C16	−0.0339 (4)	0.2567 (15)	0.5230 (7)	0.023 (2)
N16	−0.0638 (4)	0.2839 (16)	0.5935 (7)	0.036 (2)
N21	0.4570 (3)	−0.1253 (12)	0.1756 (5)	0.0219 (17)
C22	0.4304 (4)	−0.1476 (14)	0.0969 (6)	0.0197 (18)
N22	0.3784 (3)	−0.1054 (12)	0.0892 (5)	0.0204 (16)
C221	0.3502 (4)	−0.0397 (15)	0.1675 (6)	0.0220 (19)
C222	0.3302 (4)	−0.2007 (15)	0.2291 (6)	0.0211 (19)
O221	0.3181 (3)	−0.1531 (11)	0.3080 (5)	0.0284 (16)
O222	0.3252 (4)	−0.3676 (11)	0.1962 (5)	0.037 (2)
C23	0.4202 (4)	−0.2492 (16)	−0.0678 (6)	0.027 (2)
N23	0.4533 (3)	−0.2130 (12)	0.0163 (5)	0.0198 (16)
C24	0.5076 (4)	−0.2567 (14)	0.0174 (6)	0.0204 (19)
O24	0.5274 (3)	−0.3210 (12)	−0.0523 (5)	0.0301 (17)
C25	0.5388 (4)	−0.2191 (15)	0.1021 (6)	0.0218 (19)
N25	0.5909 (3)	−0.2507 (13)	0.0981 (6)	0.0266 (18)
O25	0.6215 (3)	−0.2189 (12)	0.1707 (5)	0.0299 (16)
C26	0.5096 (4)	−0.1528 (14)	0.1798 (6)	0.0203 (18)
N26	0.5374 (4)	−0.1197 (15)	0.2577 (6)	0.031 (2)
O1	0.2525 (3)	0.3755 (12)	0.2564 (5)	0.0342 (18)
O2	0.3531 (3)	0.1068 (13)	0.5582 (5)	0.0328 (18)
O3	0.3013 (3)	0.5615 (11)	0.4386 (5)	0.0304 (16)
O4	0.2469 (3)	−0.1107 (15)	0.5340 (6)	0.044 (2)
O5	0.1944 (3)	−0.0024 (13)	0.3132 (6)	0.0388 (19)
O6	0.1579 (4)	−0.3867 (15)	0.2901 (6)	0.047 (2)
H12	0.1239	0.2501	0.4382	0.033*
H12A	0.1253	0.2012	0.6154	0.033*
H12B	0.1113	0.4257	0.6001	0.033*
H13A	0.0913	0.0777	0.3142	0.056*
H13B	0.0918	0.3079	0.3036	0.056*
H13C	0.0480	0.1818	0.2460	0.056*
H16A	−0.0486	0.3120	0.6475	0.043*
H16B	−0.0989	0.2740	0.5865	0.043*
H22	0.3608	−0.1176	0.0358	0.024*
H22A	0.3191	0.0390	0.1452	0.026*
H22B	0.3745	0.0457	0.2050	0.026*
H23A	0.3928	−0.3463	−0.0559	0.040*
H23B	0.4429	−0.2967	−0.1154	0.040*
H23C	0.4027	−0.1288	−0.0883	0.040*
H26A	0.5209	−0.0800	0.3059	0.037*
H26B	0.5724	−0.1374	0.2614	0.037*
H11C	0.2795	0.4410	0.2349	0.041*
H12D	0.2315	0.3045	0.2110	0.041*
H21C	0.3886	0.1322	0.5474	0.039*
H22D	0.3582	0.0155	0.6014	0.039*
H31C	0.3075	0.6608	0.3987	0.036*
H32D	0.2719	0.6050	0.4772	0.036*
H41C	0.2119	−0.1490	0.5410	0.053*
H42D	0.2678	−0.1216	0.5870	0.053*
H51C	0.1875	−0.1461	0.3192	0.047*
H51D	0.1976	0.0241	0.2532	0.047*
H61C	0.1394	−0.3681	0.2295	0.056*
H62D	0.1898	−0.4768	0.2937	0.056*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ba1	0.0210 (3)	0.0207 (3)	0.0151 (3)	0.0007 (2)	0.00249 (18)	0.0004 (2)
N11	0.020 (4)	0.031 (5)	0.019 (4)	0.000 (3)	0.002 (3)	0.002 (3)
C12	0.024 (5)	0.022 (5)	0.022 (5)	−0.003 (4)	0.000 (4)	0.005 (4)
N12	0.019 (4)	0.043 (5)	0.020 (4)	0.002 (4)	0.000 (3)	−0.001 (4)
C121	0.028 (5)	0.031 (6)	0.023 (5)	0.004 (4)	0.000 (4)	0.007 (4)
C122	0.018 (4)	0.021 (5)	0.036 (5)	0.004 (4)	0.001 (4)	−0.004 (4)
O121	0.025 (4)	0.051 (5)	0.035 (4)	0.001 (4)	0.007 (3)	−0.009 (4)
O122	0.025 (4)	0.047 (5)	0.035 (4)	0.000 (4)	−0.009 (3)	0.001 (4)
C13	0.031 (5)	0.057 (8)	0.025 (5)	−0.009 (5)	0.010 (4)	−0.007 (5)
N13	0.021 (4)	0.034 (5)	0.015 (4)	−0.002 (3)	0.004 (3)	0.002 (3)
C14	0.025 (5)	0.033 (6)	0.028 (5)	−0.006 (4)	−0.002 (4)	0.004 (4)
O14	0.039 (4)	0.071 (7)	0.019 (4)	−0.009 (4)	−0.007 (3)	−0.001 (4)
C15	0.021 (4)	0.025 (5)	0.024 (5)	−0.001 (4)	−0.005 (4)	0.006 (4)
N15	0.023 (4)	0.031 (5)	0.032 (5)	−0.003 (4)	−0.002 (3)	0.001 (4)
O15	0.026 (4)	0.049 (5)	0.049 (5)	−0.001 (4)	0.005 (4)	0.000 (4)
C16	0.025 (5)	0.022 (5)	0.022 (5)	0.002 (4)	−0.001 (4)	0.003 (4)
N16	0.021 (4)	0.052 (6)	0.034 (5)	−0.002 (4)	0.006 (4)	−0.008 (5)
N21	0.027 (4)	0.023 (4)	0.016 (4)	0.004 (3)	0.005 (3)	0.001 (3)
C22	0.028 (5)	0.017 (4)	0.015 (4)	−0.001 (4)	0.009 (3)	0.002 (3)
N22	0.022 (4)	0.025 (4)	0.014 (3)	0.002 (3)	0.005 (3)	−0.002 (3)
C221	0.023 (4)	0.021 (5)	0.022 (4)	0.003 (4)	0.010 (4)	−0.001 (4)
C222	0.021 (4)	0.025 (5)	0.018 (4)	0.004 (4)	0.003 (3)	−0.002 (4)
O221	0.041 (4)	0.029 (4)	0.016 (3)	0.002 (3)	0.007 (3)	0.001 (3)
O222	0.062 (6)	0.022 (4)	0.029 (4)	−0.010 (4)	0.017 (4)	−0.006 (3)
C23	0.034 (5)	0.029 (6)	0.017 (4)	0.004 (4)	0.004 (4)	−0.001 (4)
N23	0.026 (4)	0.020 (4)	0.013 (3)	0.000 (3)	0.005 (3)	−0.003 (3)
C24	0.033 (5)	0.017 (4)	0.012 (4)	0.003 (4)	0.010 (4)	−0.001 (3)
O24	0.029 (4)	0.039 (5)	0.023 (4)	0.005 (3)	0.009 (3)	−0.005 (3)
C25	0.020 (4)	0.025 (5)	0.022 (4)	0.006 (4)	0.009 (4)	0.007 (4)
N25	0.026 (4)	0.025 (5)	0.030 (4)	0.004 (4)	0.007 (3)	0.006 (4)
O25	0.020 (3)	0.039 (4)	0.031 (4)	0.004 (3)	0.003 (3)	0.001 (3)
C26	0.024 (4)	0.017 (4)	0.021 (4)	0.004 (4)	0.011 (4)	0.005 (4)
N26	0.027 (4)	0.048 (6)	0.018 (4)	0.008 (4)	0.004 (3)	−0.001 (4)
O1	0.038 (4)	0.035 (5)	0.029 (4)	−0.011 (4)	0.000 (3)	0.005 (3)
O2	0.024 (4)	0.049 (5)	0.026 (4)	−0.005 (3)	0.004 (3)	0.016 (4)
O3	0.036 (4)	0.030 (4)	0.027 (4)	−0.002 (3)	0.007 (3)	0.000 (3)
O4	0.030 (4)	0.065 (6)	0.037 (4)	−0.018 (4)	0.000 (3)	0.018 (4)
O5	0.037 (4)	0.041 (5)	0.038 (4)	−0.007 (4)	−0.001 (4)	0.000 (4)
O6	0.037 (5)	0.053 (6)	0.049 (5)	0.003 (4)	−0.008 (4)	−0.002 (5)

Geometric parameters (Å, º)

Ba1—O121	2.656 (8)	C22—N23	1.414 (11)
Ba1—O1	2.752 (8)	N22—C221	1.450 (11)
Ba1—O2	2.762 (7)	N22—H22	0.88
Ba1—O221	2.765 (7)	C221—C222	1.534 (13)
Ba1—O5	2.771 (8)	C221—H22A	0.99
Ba1—O4	2.802 (8)	C221—H22B	0.99
Ba1—O25^i	2.837 (7)	C222—O222	1.254 (12)
Ba1—O3	2.866 (8)	C222—O221	1.255 (11)
Ba1—N25^i	3.220 (9)	C23—N23	1.466 (12)
N11—C12	1.346 (12)	C23—H23A	0.98
N11—C16	1.350 (12)	C23—H23B	0.98
C12—N12	1.321 (12)	C23—H23C	0.98
C12—N13	1.367 (12)	N23—C24	1.390 (12)
N12—C121	1.458 (13)	C24—O24	1.240 (11)
N12—H12	0.88	C24—C25	1.451 (13)
C121—C122	1.516 (14)	C25—N25	1.323 (12)
C121—H12A	0.99	C25—C26	1.457 (12)
C121—H12B	0.99	N25—O25	1.293 (11)
C122—O121	1.233 (13)	N25—Ba1^ii	3.220 (9)
C122—O122	1.259 (13)	O25—Ba1^ii	2.837 (7)
C13—N13	1.493 (13)	C26—N26	1.323 (13)
C13—H13A	0.98	N26—H26A	0.88
C13—H13B	0.98	N26—H26B	0.88
C13—H13C	0.98	O1—H11C	0.8841
N13—C14	1.402 (13)	O1—H12D	0.9597
C14—O14	1.227 (13)	O2—H21C	0.9255
C14—C15	1.446 (15)	O2—H22D	0.8979
C15—N15	1.334 (12)	O3—H31C	0.9206
C15—C16	1.440 (13)	O3—H32D	0.9965
N15—O15	1.285 (12)	O4—H41C	0.9226
C16—N16	1.320 (13)	O4—H42D	0.9147
N16—H16A	0.88	O5—H51C	1.0132
N16—H16B	0.88	O5—H51D	0.9046
N21—C22	1.308 (12)	O6—H61C	0.9868
N21—C26	1.325 (12)	O6—H62D	1.0088
C22—N22	1.329 (12)
O121—Ba1—O1	83.8 (3)	C16—C15—C14	118.4 (9)
O121—Ba1—O2	99.9 (2)	O15—N15—C15	117.6 (9)
O1—Ba1—O2	147.8 (2)	N16—C16—N11	116.7 (9)
O121—Ba1—O221	150.7 (2)	N16—C16—C15	120.8 (9)
O1—Ba1—O221	94.8 (2)	N11—C16—C15	122.5 (9)
O2—Ba1—O221	96.8 (2)	C16—N16—H16A	120.0
O121—Ba1—O5	80.1 (3)	C16—N16—H16B	120.0
O1—Ba1—O5	68.9 (2)	H16A—N16—H16B	120.0
O2—Ba1—O5	143.3 (2)	C22—N21—C26	118.6 (8)
O221—Ba1—O5	72.3 (2)	N21—C22—N22	119.8 (8)
O121—Ba1—O4	77.3 (3)	N21—C22—N23	124.3 (9)
O1—Ba1—O4	144.1 (2)	N22—C22—N23	115.9 (8)
O2—Ba1—O4	66.5 (2)	C22—N22—C221	121.0 (8)
O221—Ba1—O4	87.6 (3)	C22—N22—H22	119.5
O5—Ba1—O4	77.9 (3)	C221—N22—H22	119.5
O121—Ba1—O25^i	132.3 (3)	N22—C221—C222	115.1 (8)
O1—Ba1—O25^i	73.1 (2)	N22—C221—H22A	108.5
O2—Ba1—O25^i	81.4 (2)	C222—C221—H22A	108.5
O221—Ba1—O25^i	73.9 (2)	N22—C221—H22B	108.5
O5—Ba1—O25^i	125.8 (2)	C222—C221—H22B	108.5
O4—Ba1—O25^i	140.8 (2)	H22A—C221—H22B	107.5
O121—Ba1—O3	64.0 (2)	O222—C222—O221	124.9 (10)
O1—Ba1—O3	68.1 (2)	O222—C222—C221	118.1 (8)
O2—Ba1—O3	84.7 (2)	O221—C222—C221	117.0 (9)
O221—Ba1—O3	142.0 (2)	C222—O221—Ba1	142.1 (7)
O5—Ba1—O3	125.7 (2)	N23—C23—H23A	109.5
O4—Ba1—O3	126.5 (3)	N23—C23—H23B	109.5
O25^i—Ba1—O3	68.8 (2)	H23A—C23—H23B	109.5
O121—Ba1—N25^i	130.8 (2)	N23—C23—H23C	109.5
O1—Ba1—N25^i	95.6 (2)	H23A—C23—H23C	109.5
O2—Ba1—N25^i	57.8 (2)	H23B—C23—H23C	109.5
O221—Ba1—N25^i	78.5 (2)	C24—N23—C22	120.0 (8)
O5—Ba1—N25^i	145.1 (2)	C24—N23—C23	118.5 (8)
O4—Ba1—N25^i	119.9 (2)	C22—N23—C23	121.4 (8)
O25^i—Ba1—N25^i	23.6 (2)	O24—C24—N23	120.2 (9)
O3—Ba1—N25^i	70.3 (2)	O24—C24—C25	123.3 (9)
C12—N11—C16	117.6 (8)	N23—C24—C25	116.6 (8)
N12—C12—N11	116.9 (9)	N25—C25—C24	114.5 (9)
N12—C12—N13	119.0 (9)	N25—C25—C26	128.3 (9)
N11—C12—N13	124.2 (9)	C24—C25—C26	117.2 (8)
C12—N12—C121	124.6 (9)	O25—N25—C25	118.3 (9)
C12—N12—H12	117.7	O25—N25—Ba1^ii	61.3 (5)
C121—N12—H12	117.7	C25—N25—Ba1^ii	177.8 (7)
N12—C121—C122	108.8 (8)	N25—O25—Ba1^ii	95.1 (5)
N12—C121—H12A	109.9	N26—C26—N21	119.1 (9)
C122—C121—H12A	109.9	N26—C26—C25	117.9 (9)
N12—C121—H12B	109.9	N21—C26—C25	123.0 (9)
C122—C121—H12B	109.9	C26—N26—H26A	120.0
H12A—C121—H12B	108.3	C26—N26—H26B	120.0
O121—C122—O122	125.5 (10)	H26A—N26—H26B	120.0
O121—C122—C121	119.1 (9)	Ba1—O1—H11C	112.7
O122—C122—C121	115.4 (9)	Ba1—O1—H12D	113.1
C122—O121—Ba1	135.1 (7)	H11C—O1—H12D	114.4
N13—C13—H13A	109.5	Ba1—O2—H21C	114.3
N13—C13—H13B	109.5	Ba1—O2—H22D	135.3
H13A—C13—H13B	109.5	H21C—O2—H22D	98.8
N13—C13—H13C	109.5	Ba1—O3—H31C	131.2
H13A—C13—H13C	109.5	Ba1—O3—H32D	105.6
H13B—C13—H13C	109.5	H31C—O3—H32D	106.8
C12—N13—C14	121.5 (8)	Ba1—O4—H41C	127.1
C12—N13—C13	120.6 (8)	Ba1—O4—H42D	115.2
C14—N13—C13	117.9 (8)	H41C—O4—H42D	112.5
O14—C14—N13	119.6 (10)	Ba1—O5—H51C	118.7
O14—C14—C15	124.6 (10)	Ba1—O5—H51D	107.0
N13—C14—C15	115.7 (9)	H51C—O5—H51D	107.9
N15—C15—C16	127.0 (10)	H61C—O6—H62D	117.2
N15—C15—C14	114.5 (9)
C16—N11—C12—N12	180.0 (9)	C26—N21—C22—N23	4.7 (14)
C16—N11—C12—N13	1.1 (15)	N21—C22—N22—C221	−1.7 (14)
N11—C12—N12—C121	−0.4 (16)	N23—C22—N22—C221	179.1 (8)
N13—C12—N12—C121	178.6 (10)	C22—N22—C221—C222	−84.1 (11)
C12—N12—C121—C122	−170.1 (10)	N22—C221—C222—O222	−20.0 (13)
N12—C121—C122—O121	0.7 (14)	N22—C221—C222—O221	162.5 (9)
N12—C121—C122—O122	−179.7 (9)	O222—C222—O221—Ba1	−150.4 (9)
O122—C122—O121—Ba1	56.6 (17)	C221—C222—O221—Ba1	26.9 (15)
C121—C122—O121—Ba1	−123.8 (9)	O121—Ba1—O221—C222	100.1 (11)
O1—Ba1—O121—C122	−176.3 (11)	O1—Ba1—O221—C222	14.3 (11)
O2—Ba1—O121—C122	−28.6 (11)	O2—Ba1—O221—C222	−135.6 (11)
O221—Ba1—O121—C122	95.1 (11)	O5—Ba1—O221—C222	80.3 (11)
O5—Ba1—O121—C122	114.1 (11)	O4—Ba1—O221—C222	158.4 (11)
O4—Ba1—O121—C122	34.4 (10)	O25^i—Ba1—O221—C222	−56.6 (11)
O25^i—Ba1—O121—C122	−115.9 (10)	O3—Ba1—O221—C222	−45.6 (12)
O3—Ba1—O121—C122	−107.7 (11)	N25^i—Ba1—O221—C222	−80.5 (11)
N25^i—Ba1—O121—C122	−84.3 (11)	N21—C22—N23—C24	−0.6 (14)
N12—C12—N13—C14	177.4 (10)	N22—C22—N23—C24	178.6 (9)
N11—C12—N13—C14	−3.7 (16)	N21—C22—N23—C23	175.2 (9)
N12—C12—N13—C13	−1.4 (15)	N22—C22—N23—C23	−5.7 (13)
N11—C12—N13—C13	177.4 (10)	C22—N23—C24—O24	177.3 (9)
C12—N13—C14—O14	−177.2 (11)	C23—N23—C24—O24	1.4 (14)
C13—N13—C14—O14	1.7 (17)	C22—N23—C24—C25	−4.0 (13)
C12—N13—C14—C15	3.4 (15)	C23—N23—C24—C25	−179.8 (9)
C13—N13—C14—C15	−177.7 (10)	O24—C24—C25—N25	2.9 (15)
O14—C14—C15—N15	1.7 (17)	N23—C24—C25—N25	−175.8 (9)
N13—C14—C15—N15	−178.8 (9)	O24—C24—C25—C26	−176.9 (9)
O14—C14—C15—C16	179.7 (11)	N23—C24—C25—C26	4.4 (13)
N13—C14—C15—C16	−0.9 (15)	C24—C25—N25—O25	179.4 (9)
C16—C15—N15—O15	3.9 (17)	C26—C25—N25—O25	−0.7 (16)
C14—C15—N15—O15	−178.3 (10)	C25—N25—O25—Ba1^ii	177.6 (8)
C12—N11—C16—N16	−179.2 (10)	C22—N21—C26—N26	176.1 (9)
C12—N11—C16—C15	1.5 (15)	C22—N21—C26—C25	−4.1 (14)
N15—C15—C16—N16	−3.1 (17)	N25—C25—C26—N26	−0.5 (16)
C14—C15—C16—N16	179.2 (10)	C24—C25—C26—N26	179.4 (9)
N15—C15—C16—N11	176.1 (10)	N25—C25—C26—N21	179.7 (10)
C14—C15—C16—N11	−1.6 (15)	C24—C25—C26—N21	−0.4 (14)
C26—N21—C22—N22	−174.4 (9)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N16—H16A···O14^iii	0.88	1.98	2.827 (13)	161
N16—H16B···O15	0.88	1.97	2.608 (13)	129
N22—H22···O3^iv	0.88	2.04	2.862 (10)	156
N26—H26A···O24^v	0.88	2.18	2.837 (12)	131
N26—H26B···O25	0.88	1.94	2.607 (12)	131
O1—H11C···O222^vi	0.88	1.86	2.721 (12)	165
O1—H12D···O122^iv	0.96	1.82	2.722 (12)	156
O2—H21C···O24^i	0.93	2.11	3.030 (11)	168
O2—H21C···N25^i	0.93	2.36	2.918 (11)	118
O2—H22D···O222^v	0.90	1.94	2.731 (11)	145
O3—H31C···O221^vi	0.92	1.88	2.796 (11)	174
O3—H32D···O4^vi	1.00	2.24	3.024 (12)	135
O4—H41C···O15^vii	0.92	1.76	2.667 (11)	165
O4—H42D···O222^v	0.91	2.09	2.996 (12)	171
O5—H51C···O6	1.01	1.86	2.824 (14	158
O5—H51D···O122^iv	0.91	1.90	2.795 (12)	170
O6—H61C···N15^viii	0.99	2.20	3.174 (12)	172
O6—H62D···O1^ix	1.01	1.97	2.941 (13)	160

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

(III) # Ca(py-threo)₂·6(H₂O

Crystal data

C18H28CaN10O12·4(H2O)	F(000) = 724
Mr = 688.65	Dx = 1.609 Mg m^−3
Monoclinic, C2	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: C 2y	Cell parameters from 3182 reflections
a = 30.2259 (11) Å	θ = 3.0–27.4°
b = 6.4043 (2) Å	µ = 0.32 mm^−1
c = 7.3667 (3) Å	T = 120 K
β = 94.610 (2)°	Plate, pink
V = 1421.40 (9) Å^3	0.24 × 0.24 × 0.04 mm
Z = 2

Data collection

Kappa-CCD diffractometer	3182 independent reflections
Radiation source: fine-focus sealed X-ray tube	2469 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.073
ϕ scans, and ω scans with κ offsets	θmax = 27.4°, θmin = 3.0°
Absorption correction: multi-scan DENZO-SMN (Otwinowski & Minor, 1997)	h = −38→38
Tmin = 0.867, Tmax = 0.990	k = −8→8
9010 measured reflections	l = −9→9

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.049	H-atom parameters constrained
wR(F^2) = 0.096	w = 1/[σ^2(Fo^2) + (0.0339P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max < 0.001
3182 reflections	Δρmax = 0.30 e Å^−3
206 parameters	Δρmin = −0.33 e Å^−3
1 restraint	Absolute structure: Flack (1983), 1412 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.08 (5)

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

	x	y	z	Uiso*/Ueq
Ca1	1.0000	0.23325 (12)	0.5000	0.0152 (2)
N1	0.80400 (7)	0.7798 (4)	0.2875 (3)	0.0150 (5)
C2	0.83047 (8)	0.7773 (5)	0.1529 (3)	0.0139 (6)
N2	0.87444 (7)	0.7755 (4)	0.1953 (3)	0.0156 (5)
C21	0.89310 (8)	0.7782 (5)	0.3845 (4)	0.0141 (6)
C22	0.90594 (9)	0.5593 (4)	0.4570 (4)	0.0159 (6)
O21	0.94321 (6)	0.4799 (3)	0.3682 (3)	0.0173 (5)
C23	0.86750 (9)	0.4052 (5)	0.4443 (4)	0.0198 (7)
C24	0.93285 (9)	0.9259 (4)	0.4113 (4)	0.0157 (7)
O22	0.94650 (7)	0.9676 (3)	0.5730 (3)	0.0206 (5)
O23	0.95003 (6)	1.0024 (3)	0.2762 (3)	0.0194 (5)
N3	0.81585 (7)	0.7775 (4)	−0.0295 (3)	0.0145 (5)
C3	0.84744 (9)	0.7775 (5)	−0.1707 (4)	0.0184 (6)
C4	0.77063 (8)	0.7760 (5)	−0.0850 (3)	0.0143 (6)
O4	0.75843 (6)	0.7758 (4)	−0.2471 (2)	0.0231 (5)
C5	0.74062 (8)	0.7752 (5)	0.0603 (3)	0.0137 (6)
N5	0.69742 (7)	0.7761 (4)	0.0010 (3)	0.0172 (5)
O5	0.66907 (6)	0.7746 (3)	0.1243 (2)	0.0206 (5)
C6	0.75991 (8)	0.7761 (5)	0.2456 (3)	0.0148 (6)
N6	0.73384 (7)	0.7724 (4)	0.3809 (3)	0.0196 (6)
O1	1.02434 (6)	0.3724 (3)	0.2231 (3)	0.0191 (5)
O2	0.91546 (6)	0.2882 (3)	0.0294 (2)	0.0195 (5)
O3	1.04686 (7)	0.7819 (4)	0.0791 (3)	0.0379 (6)
H2	0.8925	0.7726	0.1073	0.019*
H21	0.8696	0.8330	0.4600	0.017*
H22	0.9159	0.5751	0.5891	0.019*
H21A	0.9358	0.4437	0.2639	0.021*
H23A	0.8587	0.3748	0.3161	0.030*
H23B	0.8423	0.4658	0.5014	0.030*
H23C	0.8767	0.2757	0.5074	0.030*
H3A	0.8312	0.7685	−0.2910	0.028*
H3B	0.8674	0.6574	−0.1528	0.028*
H3C	0.8648	0.9068	−0.1625	0.028*
H6A	0.7455	0.7725	0.4944	0.024*
H6B	0.7048	0.7699	0.3578	0.024*
H11	1.0458	0.3151	0.1450	0.023*
H12	1.0148	0.5068	0.1741	0.023*
H21B	0.8888	0.2854	−0.0115	0.023*
H22B	0.9225	0.1837	0.0948	0.023*
H31	1.0363	0.8700	−0.0223	0.045*
H32	1.0489	0.8559	0.1943	0.045*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ca1	0.0140 (4)	0.0166 (5)	0.0152 (4)	0.000	0.0013 (3)	0.000
N1	0.0117 (11)	0.0199 (14)	0.0133 (11)	0.0006 (11)	0.0000 (9)	−0.0046 (12)
C2	0.0159 (14)	0.0113 (15)	0.0140 (13)	0.0020 (12)	−0.0010 (10)	0.0010 (13)
N2	0.0136 (12)	0.0190 (14)	0.0143 (11)	0.0008 (11)	0.0024 (9)	−0.0020 (12)
C21	0.0140 (14)	0.0154 (16)	0.0128 (13)	0.0016 (13)	0.0013 (10)	0.0001 (13)
C22	0.0174 (16)	0.0140 (15)	0.0169 (16)	0.0017 (12)	0.0044 (13)	−0.0006 (12)
O21	0.0158 (11)	0.0194 (11)	0.0171 (11)	0.0037 (9)	0.0025 (9)	−0.0028 (10)
C23	0.0200 (17)	0.0165 (16)	0.0231 (18)	−0.0007 (13)	0.0036 (13)	0.0005 (13)
C24	0.0148 (16)	0.0104 (15)	0.0220 (17)	0.0017 (11)	0.0018 (13)	−0.0006 (13)
O22	0.0226 (11)	0.0184 (11)	0.0201 (12)	−0.0046 (9)	−0.0025 (9)	−0.0029 (10)
O23	0.0163 (11)	0.0207 (12)	0.0212 (12)	−0.0004 (9)	0.0021 (9)	0.0023 (10)
N3	0.0155 (12)	0.0156 (13)	0.0125 (11)	−0.0005 (11)	0.0017 (9)	−0.0009 (11)
C3	0.0215 (15)	0.0228 (17)	0.0118 (13)	−0.0013 (14)	0.0071 (11)	−0.0012 (14)
C4	0.0157 (14)	0.0123 (15)	0.0146 (14)	0.0024 (12)	−0.0004 (11)	0.0025 (13)
O4	0.0212 (10)	0.0346 (14)	0.0128 (10)	0.0007 (11)	−0.0028 (8)	−0.0002 (11)
C5	0.0141 (14)	0.0125 (15)	0.0144 (13)	−0.0009 (12)	0.0002 (10)	−0.0023 (13)
N5	0.0152 (12)	0.0162 (14)	0.0202 (12)	−0.0011 (11)	0.0008 (10)	0.0007 (12)
O5	0.0169 (10)	0.0260 (12)	0.0186 (10)	0.0011 (10)	0.0006 (8)	−0.0005 (10)
C6	0.0186 (15)	0.0124 (15)	0.0133 (14)	0.0002 (13)	0.0011 (11)	−0.0008 (13)
N6	0.0140 (12)	0.0310 (15)	0.0137 (11)	0.0031 (13)	0.0003 (9)	−0.0008 (13)
O1	0.0200 (11)	0.0206 (12)	0.0175 (11)	0.0014 (9)	0.0074 (9)	0.0011 (9)
O2	0.0163 (10)	0.0241 (12)	0.0177 (10)	0.0015 (9)	−0.0004 (8)	0.0022 (10)
O3	0.0519 (15)	0.0357 (16)	0.0262 (12)	−0.0136 (12)	0.0042 (10)	−0.0055 (12)

Geometric parameters (Å, º)

Ca1—O1	2.395 (2)	C24—O22	1.258 (3)
Ca1—O22^i	2.437 (2)	C24—O23	1.259 (3)
Ca1—O21	2.473 (2)	N3—C4	1.395 (3)
Ca1—O23^i	2.605 (2)	N3—C3	1.467 (3)
Ca1—C24^i	2.865 (3)	C3—H3A	0.98
N1—C2	1.323 (3)	C3—H3B	0.98
N1—C6	1.344 (3)	C3—H3C	0.98
C2—N2	1.341 (3)	C4—O4	1.221 (3)
C2—N3	1.380 (3)	C4—C5	1.458 (4)
N2—C21	1.461 (3)	C5—N5	1.343 (3)
N2—H2	0.88	C5—C6	1.440 (3)
C21—C24	1.529 (4)	N5—O5	1.298 (3)
C21—C22	1.539 (4)	C6—N6	1.320 (3)
C21—H21	1.00	N6—H6A	0.88
C22—O21	1.440 (3)	N6—H6B	0.88
C22—C23	1.522 (4)	O1—H11	0.97
C22—H22	1.00	O1—H12	0.97
O21—H21A	0.8173	O2—H21B	0.84
C23—H23A	0.98	O2—H22B	0.84
C23—H23B	0.98	O3—H31	0.97
C23—H23C	0.98	O3—H32	0.97
O1^ii—Ca1—O1	136.32 (10)	C21—C22—H22	107.0
O1—Ca1—O22^i	134.61 (7)	C22—O21—Ca1	126.22 (17)
O1—Ca1—O22^iii	79.46 (7)	C22—O21—H21A	111.2
O22^i—Ca1—O22^iii	91.44 (10)	Ca1—O21—H21A	108.5
O1—Ca1—O21^ii	81.12 (7)	C22—C23—H23A	109.5
O1^ii—Ca1—O21	81.12 (7)	C22—C23—H23B	109.5
O1—Ca1—O21	71.29 (7)	H23A—C23—H23B	109.5
O22^i—Ca1—O21	94.63 (7)	C22—C23—H23C	109.5
O22^iii—Ca1—O21	144.22 (7)	H23A—C23—H23C	109.5
O21^ii—Ca1—O21	100.60 (10)	H23B—C23—H23C	109.5
O1^ii—Ca1—O23^i	123.23 (6)	O22—C24—O23	122.8 (3)
O1—Ca1—O23^i	82.77 (7)	O22—C24—C21	116.6 (3)
O22^i—Ca1—O23^i	51.84 (6)	O23—C24—C21	120.6 (3)
O22^iii—Ca1—O23^i	79.94 (7)	C2—N3—C4	121.0 (2)
O21^ii—Ca1—O23^i	163.70 (6)	C2—N3—C3	120.9 (2)
O21—Ca1—O23^i	76.42 (6)	C4—N3—C3	118.1 (2)
O1^ii—Ca1—O23^iii	82.77 (7)	N3—C3—H3A	109.5
O1—Ca1—O23^iii	123.23 (6)	N3—C3—H3B	109.5
O22^i—Ca1—O23^iii	79.94 (7)	H3A—C3—H3B	109.5
O22^iii—Ca1—O23^iii	51.84 (6)	N3—C3—H3C	109.5
O21^ii—Ca1—O23^iii	76.42 (6)	H3A—C3—H3C	109.5
O21—Ca1—O23^iii	163.70 (6)	H3B—C3—H3C	109.5
O23^i—Ca1—O23^iii	110.85 (9)	O4—C4—N3	119.9 (2)
C2—N1—C6	118.4 (2)	O4—C4—C5	124.2 (2)
N1—C2—N2	118.3 (2)	N3—C4—C5	116.0 (2)
N1—C2—N3	124.3 (2)	N5—C5—C6	128.1 (2)
N2—C2—N3	117.4 (2)	N5—C5—C4	114.0 (2)
C2—N2—C21	121.4 (2)	C6—C5—C4	117.9 (2)
C2—N2—H2	119.3	O5—N5—C5	116.8 (2)
C21—N2—H2	119.3	N6—C6—N1	117.9 (2)
N2—C21—C24	111.7 (2)	N6—C6—C5	119.7 (2)
N2—C21—C22	112.8 (2)	N1—C6—C5	122.4 (2)
C24—C21—C22	110.2 (2)	C6—N6—H6A	120.0
N2—C21—H21	107.3	C6—N6—H6B	120.0
C24—C21—H21	107.3	H6A—N6—H6B	120.0
C22—C21—H21	107.3	Ca1—O1—H11	128.9
O21—C22—C23	111.4 (2)	Ca1—O1—H12	123.1
O21—C22—C21	110.4 (2)	H11—O1—H12	107.9
C23—C22—C21	113.6 (2)	H21B—O2—H22B	112.3
O21—C22—H22	107.0	H31—O3—H32	112.5
C23—C22—H22	107.0
C6—N1—C2—N2	−178.3 (3)	O23—C24—O22—Ca1^iv	6.1 (3)
C6—N1—C2—N3	2.1 (4)	C21—C24—O22—Ca1^iv	−172.8 (2)
N1—C2—N2—C21	−0.6 (4)	O22—C24—O23—Ca1^iv	−5.7 (3)
N3—C2—N2—C21	179.1 (2)	C21—C24—O23—Ca1^iv	173.2 (2)
C2—N2—C21—C24	−137.7 (3)	N1—C2—N3—C4	−1.4 (4)
C2—N2—C21—C22	97.6 (3)	N2—C2—N3—C4	179.0 (2)
N2—C21—C22—O21	68.5 (3)	N1—C2—N3—C3	179.1 (3)
C24—C21—C22—O21	−57.0 (3)	N2—C2—N3—C3	−0.5 (4)
N2—C21—C22—C23	−57.4 (3)	C2—N3—C4—O4	−179.8 (3)
C24—C21—C22—C23	177.0 (2)	C3—N3—C4—O4	−0.4 (4)
C23—C22—O21—Ca1	−82.1 (3)	C2—N3—C4—C5	0.3 (4)
C21—C22—O21—Ca1	150.76 (17)	C3—N3—C4—C5	179.8 (3)
O1^ii—Ca1—O21—C22	−23.3 (2)	O4—C4—C5—N5	−0.6 (4)
O1—Ca1—O21—C22	−169.0 (2)	N3—C4—C5—N5	179.3 (2)
O22^i—Ca1—O21—C22	55.2 (2)	O4—C4—C5—C6	−179.9 (3)
O22^iii—Ca1—O21—C22	154.15 (19)	N3—C4—C5—C6	0.0 (4)
O21^ii—Ca1—O21—C22	−92.3 (2)	C6—C5—N5—O5	−1.1 (4)
O23^i—Ca1—O21—C22	104.1 (2)	C4—C5—N5—O5	179.7 (2)
O23^iii—Ca1—O21—C22	−14.5 (4)	C2—N1—C6—N6	178.0 (3)
C24^i—Ca1—O21—C22	78.8 (2)	C2—N1—C6—C5	−1.7 (4)
N2—C21—C24—O22	168.0 (2)	N5—C5—C6—N6	1.8 (5)
C22—C21—C24—O22	−65.8 (3)	C4—C5—C6—N6	−179.0 (3)
N2—C21—C24—O23	−10.9 (4)	N5—C5—C6—N1	−178.4 (3)
C22—C21—C24—O23	115.3 (3)	C4—C5—C6—N1	0.7 (4)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2···O3^v	0.88	2.37	3.243 (3)	168
O21—H21A···O2	0.82	2.04	2.846 (3)	167
N6—H6A···O4^vi	0.88	1.91	2.781 (3)	168
N6—H6B···O5	0.88	1.95	2.609 (3)	130
O1—H11···O2^v	0.97	1.82	2.758 (3)	162
O1—H12···O3	0.97	2.16	2.931 (3)	136
O2—H21B···N5^vii	0.84	2.61	3.402 (3)	157
O2—H21B···O5^vii	0.84	1.88	2.711 (3)	175
O2—H22B···O23^i	0.84	1.91	2.727 (3)	164
O3—H31···O23^v	0.97	2.12	2.982 (3)	147
O3—H32···O22^ii	0.97	1.85	2.818 (3)	174

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

(IV) # Sr(py-threo)₂·6(H₂O)

Crystal data

C18H28N10O12Sr·4(H2O)	F(000) = 760
Mr = 736.19	Dx = 1.673 Mg m^−3
Monoclinic, C2	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: C 2y	Cell parameters from 3314 reflections
a = 30.6420 (5) Å	θ = 3.0–27.5°
b = 6.4888 (1) Å	µ = 1.94 mm^−1
c = 7.3733 (1) Å	T = 120 K
β = 94.4319 (9)°	Block, red
V = 1461.65 (4) Å^3	0.70 × 0.50 × 0.25 mm
Z = 2

Data collection

Kappa-CCD diffractometer	3314 independent reflections
Radiation source: fine-focus sealed X-ray tube	3291 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.062
ϕ scans, and ω scans with κ offsets	θmax = 27.5°, θmin = 3.0°
Absorption correction: multi-scan DENZO-SMN (Otwinowski & Minor, 1997)	h = −39→39
Tmin = 0.331, Tmax = 0.618	k = −8→8
9899 measured reflections	l = −9→9

Refinement

Refinement on F^2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.028	w = 1/[σ^2(Fo^2) + (0.030P)^2 + 1.5757P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.069	(Δ/σ)max < 0.001
S = 1.04	Δρmax = 0.33 e Å^−3
3314 reflections	Δρmin = −0.46 e Å^−3
209 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
1 restraint	Extinction coefficient: 0.0164 (8)
Primary atom site location: structure-invariant direct methods	Absolute structure: Flack (1983), 1486 Friedel pairs
Secondary atom site location: difference Fourier map	Absolute structure parameter: −0.017 (4)

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

	x	y	z	Uiso*/Ueq
Sr1	1.0000	0.23593 (4)	0.5000	0.01060 (9)
N1	0.80277 (6)	0.7783 (3)	0.2882 (2)	0.0122 (5)
C2	0.82900 (8)	0.7767 (3)	0.1539 (3)	0.0106 (5)
N2	0.87241 (6)	0.7763 (3)	0.1953 (2)	0.0112 (5)
C21	0.89087 (7)	0.7765 (3)	0.3847 (3)	0.0094 (5)
C22	0.90356 (7)	0.5601 (4)	0.4523 (3)	0.0105 (4)
O21	0.93974 (6)	0.4847 (3)	0.3579 (2)	0.0133 (4)
C23	0.86599 (8)	0.4069 (4)	0.4423 (3)	0.0165 (5)
C24	0.93010 (8)	0.9208 (4)	0.4128 (3)	0.0108 (5)
O22	0.94370 (6)	0.9566 (3)	0.5748 (2)	0.0164 (4)
O23	0.94686 (6)	0.9987 (3)	0.2770 (2)	0.0141 (4)
N3	0.81494 (6)	0.7757 (3)	−0.0284 (2)	0.0111 (5)
C3	0.84617 (8)	0.7747 (4)	−0.1695 (3)	0.0168 (6)
C4	0.77006 (8)	0.7744 (3)	−0.0844 (3)	0.0112 (5)
O4	0.75828 (6)	0.7731 (3)	−0.2462 (2)	0.0200 (5)
C5	0.74059 (7)	0.7729 (3)	0.0610 (3)	0.0107 (5)
N5	0.69792 (6)	0.7731 (3)	0.0035 (3)	0.0136 (5)
O5	0.66992 (5)	0.7715 (3)	0.1253 (2)	0.0176 (5)
C6	0.75930 (8)	0.7738 (3)	0.2478 (3)	0.0122 (5)
N6	0.73364 (6)	0.7691 (4)	0.3816 (2)	0.0171 (6)
O1	1.02665 (6)	0.3831 (3)	0.2097 (2)	0.0178 (4)
O2	0.91260 (5)	0.2817 (2)	0.0317 (2)	0.0158 (4)
O3	1.04916 (7)	0.7812 (3)	0.0727 (3)	0.0319 (6)
H2	0.8902	0.7760	0.1070	0.013*
H21	0.8677	0.8288	0.4614	0.011*
H22	0.9142	0.5734	0.5835	0.013*
H21A	0.9323	0.4485	0.2535	0.016*
H23A	0.8562	0.3813	0.3147	0.025*
H23B	0.8417	0.4633	0.5058	0.025*
H23C	0.8759	0.2773	0.5001	0.025*
H3A	0.8302	0.7709	−0.2898	0.025*
H3B	0.8650	0.6530	−0.1542	0.025*
H3C	0.8642	0.8995	−0.1588	0.025*
H6A	0.7450	0.7689	0.4949	0.021*
H6B	0.7051	0.7660	0.3582	0.021*
H11	1.0481	0.3258	0.1316	0.021*
H12	1.0171	0.5174	0.1608	0.021*
H21B	0.8859	0.2788	−0.0093	0.019*
H22B	0.9196	0.1771	0.0970	0.019*
H31	1.0325	0.8452	−0.0059	0.045 (11)*
H32	1.0524	0.8459	0.1731	0.063 (14)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sr1	0.00890 (13)	0.01194 (14)	0.01074 (13)	0.000	−0.00062 (9)	0.000
N1	0.0091 (9)	0.0187 (14)	0.0084 (8)	0.0005 (7)	−0.0023 (7)	−0.0009 (7)
C2	0.0116 (10)	0.0088 (14)	0.0112 (9)	0.0003 (7)	−0.0013 (8)	−0.0008 (7)
N2	0.0091 (8)	0.0155 (13)	0.0090 (8)	0.0004 (7)	−0.0002 (7)	−0.0005 (7)
C21	0.0069 (9)	0.0116 (14)	0.0094 (9)	0.0000 (7)	−0.0007 (8)	−0.0011 (7)
C22	0.0059 (10)	0.0140 (11)	0.0114 (10)	0.0004 (9)	0.0002 (9)	−0.0022 (8)
O21	0.0127 (9)	0.0143 (9)	0.0126 (8)	0.0011 (7)	−0.0011 (7)	−0.0034 (7)
C23	0.0162 (12)	0.0118 (11)	0.0218 (12)	−0.0016 (9)	0.0032 (10)	−0.0003 (9)
C24	0.0118 (12)	0.0089 (11)	0.0110 (11)	−0.0001 (9)	−0.0029 (9)	0.0000 (9)
O22	0.0176 (9)	0.0201 (9)	0.0111 (7)	−0.0039 (7)	−0.0015 (7)	0.0000 (7)
O23	0.0134 (8)	0.0150 (9)	0.0138 (8)	−0.0022 (7)	0.0001 (7)	0.0028 (7)
N3	0.0102 (9)	0.0162 (13)	0.0069 (8)	−0.0005 (7)	0.0005 (7)	−0.0001 (7)
C3	0.0149 (11)	0.0246 (18)	0.0111 (9)	−0.0004 (9)	0.0025 (8)	−0.0006 (9)
C4	0.0133 (10)	0.0104 (15)	0.0096 (9)	−0.0011 (8)	−0.0016 (8)	−0.0007 (7)
O4	0.0177 (8)	0.0332 (15)	0.0084 (7)	−0.0013 (7)	−0.0035 (6)	0.0001 (7)
C5	0.0115 (10)	0.0105 (14)	0.0095 (9)	−0.0005 (8)	−0.0023 (8)	0.0004 (7)
N5	0.0119 (9)	0.0154 (13)	0.0131 (8)	0.0002 (7)	−0.0015 (7)	−0.0004 (7)
O5	0.0089 (7)	0.0263 (13)	0.0177 (7)	−0.0003 (7)	0.0006 (6)	−0.0006 (7)
C6	0.0126 (10)	0.0130 (15)	0.0104 (9)	0.0005 (8)	−0.0033 (8)	−0.0015 (8)
N6	0.0094 (8)	0.0327 (17)	0.0088 (8)	0.0010 (9)	−0.0016 (7)	−0.0019 (8)
O1	0.0192 (9)	0.0189 (9)	0.0159 (8)	0.0015 (7)	0.0045 (7)	0.0010 (7)
O2	0.0118 (8)	0.0207 (12)	0.0143 (7)	−0.0002 (6)	−0.0021 (6)	0.0031 (6)
O3	0.0473 (13)	0.0284 (14)	0.0196 (9)	−0.0112 (9)	0.0007 (9)	−0.0023 (8)

Geometric parameters (Å, º)

Sr1—O1	2.535 (2)	C24—O23	1.265 (3)
Sr1—O22^i	2.591 (2)	N3—C4	1.405 (3)
Sr1—O21	2.611 (2)	N3—C3	1.467 (3)
Sr1—O23^i	2.704 (2)	C3—H3A	0.98
N1—C2	1.323 (3)	C3—H3B	0.98
N1—C6	1.343 (3)	C3—H3C	0.98
C2—N2	1.342 (3)	C4—O4	1.220 (3)
C2—N3	1.379 (3)	C4—C5	1.454 (3)
N2—C21	1.466 (3)	C5—N5	1.343 (3)
N2—H2	0.88	C5—C6	1.451 (3)
C21—C24	1.525 (3)	N5—O5	1.289 (3)
C21—C22	1.530 (3)	C6—N6	1.308 (3)
C21—H21	1.00	N6—H6A	0.88
C22—O21	1.440 (3)	N6—H6B	0.88
C22—C23	1.519 (3)	O1—H11	0.9796
C22—H22	1.00	O1—H12	0.9795
O21—H21A	0.8201	O2—H21B	0.85
C23—H23A	0.98	O2—H22B	0.8499
C23—H23B	0.98	O3—H31	0.8502
C23—H23C	0.98	O3—H32	0.8505
C24—O22	1.256 (3)
O1^ii—Sr1—O1	135.76 (8)	C21—C22—H22	107.0
O1—Sr1—O22^i	134.94 (6)	C22—O21—Sr1	124.28 (13)
O1—Sr1—O22^iii	79.66 (6)	C22—O21—H21A	112.5
O22^i—Sr1—O22^iii	91.21 (8)	Sr1—O21—H21A	109.6
O1^ii—Sr1—O21	80.91 (6)	C22—C23—H23A	109.5
O1—Sr1—O21	72.07 (6)	C22—C23—H23B	109.5
O22^i—Sr1—O21	93.22 (6)	H23A—C23—H23B	109.5
O22^iii—Sr1—O21	144.01 (5)	C22—C23—H23C	109.5
O21^ii—Sr1—O21	103.59 (8)	H23A—C23—H23C	109.5
O1^ii—Sr1—O23^i	120.63 (6)	H23B—C23—H23C	109.5
O1—Sr1—O23^i	85.37 (5)	O22—C24—O23	123.6 (2)
O22^i—Sr1—O23^i	49.57 (5)	O22—C24—C21	116.3 (2)
O22^iii—Sr1—O23^i	81.48 (5)	O23—C24—C21	120.1 (2)
O21^ii—Sr1—O23^i	165.99 (5)	C2—N3—C4	120.7 (2)
O21—Sr1—O23^i	74.57 (5)	C2—N3—C3	121.28 (19)
O1^ii—Sr1—O23^iii	85.37 (5)	C4—N3—C3	117.98 (18)
O1—Sr1—O23^iii	120.63 (6)	N3—C3—H3A	109.5
O22^i—Sr1—O23^iii	81.48 (5)	N3—C3—H3B	109.5
O22^iii—Sr1—O23^iii	49.57 (5)	H3A—C3—H3B	109.5
O21^ii—Sr1—O23^iii	74.57 (5)	N3—C3—H3C	109.5
O21—Sr1—O23^iii	165.99 (5)	H3A—C3—H3C	109.5
O23^i—Sr1—O23^iii	110.60 (7)	H3B—C3—H3C	109.5
C2—N1—C6	118.94 (19)	O4—C4—N3	119.8 (2)
N1—C2—N2	118.60 (19)	O4—C4—C5	124.6 (2)
N1—C2—N3	124.6 (2)	N3—C4—C5	115.67 (18)
N2—C2—N3	116.8 (2)	N5—C5—C6	127.1 (2)
C2—N2—C21	121.33 (19)	N5—C5—C4	114.36 (19)
C2—N2—H2	119.3	C6—C5—C4	118.5 (2)
C21—N2—H2	119.3	O5—N5—C5	117.65 (18)
N2—C21—C24	111.85 (18)	N6—C6—N1	118.5 (2)
N2—C21—C22	112.31 (17)	N6—C6—C5	120.0 (2)
C24—C21—C22	109.96 (18)	N1—C6—C5	121.5 (2)
N2—C21—H21	107.5	C6—N6—H6A	120.0
C24—C21—H21	107.5	C6—N6—H6B	120.0
C22—C21—H21	107.5	H6A—N6—H6B	120.0
O21—C22—C23	111.31 (19)	Sr1—O1—H11	128.9
O21—C22—C21	109.87 (18)	Sr1—O1—H12	122.7
C23—C22—C21	114.35 (19)	H11—O1—H12	108.4
O21—C22—H22	107.0	H21B—O2—H22B	112.2
C23—C22—H22	107.0	H31—O3—H32	112.1
C6—N1—C2—N2	−178.44 (18)	O23—C24—O22—Sr1^iv	6.3 (3)
C6—N1—C2—N3	1.7 (3)	C21—C24—O22—Sr1^iv	−173.04 (17)
N1—C2—N2—C21	0.4 (3)	O22—C24—O23—Sr1^iv	−6.0 (3)
N3—C2—N2—C21	−179.76 (17)	C21—C24—O23—Sr1^iv	173.31 (19)
C2—N2—C21—C24	−138.5 (2)	N1—C2—N3—C4	−0.6 (3)
C2—N2—C21—C22	97.3 (2)	N2—C2—N3—C4	179.49 (17)
N2—C21—C22—O21	67.4 (2)	N1—C2—N3—C3	179.8 (2)
C24—C21—C22—O21	−57.9 (2)	N2—C2—N3—C3	−0.1 (3)
N2—C21—C22—C23	−58.6 (3)	C2—N3—C4—O4	−179.8 (2)
C24—C21—C22—C23	176.12 (19)	C3—N3—C4—O4	−0.2 (3)
C23—C22—O21—Sr1	−84.0 (2)	C2—N3—C4—C5	−0.3 (3)
C21—C22—O21—Sr1	148.26 (13)	C3—N3—C4—C5	179.27 (18)
O1^ii—Sr1—O21—C22	−21.81 (16)	O4—C4—C5—N5	−1.0 (3)
O1—Sr1—O21—C22	−166.33 (17)	N3—C4—C5—N5	179.56 (18)
O22^i—Sr1—O21—C22	57.17 (16)	O4—C4—C5—C6	179.7 (2)
O22^iii—Sr1—O21—C22	153.69 (15)	N3—C4—C5—C6	0.3 (3)
O21^ii—Sr1—O21—C22	−90.75 (16)	C6—C5—N5—O5	−0.9 (3)
O23^i—Sr1—O21—C22	103.59 (17)	C4—C5—N5—O5	179.91 (19)
O23^iii—Sr1—O21—C22	−10.1 (4)	C2—N1—C6—N6	177.9 (2)
C24^i—Sr1—O21—C22	79.27 (17)	C2—N1—C6—C5	−1.7 (3)
C24^iii—Sr1—O21—C22	149.7 (3)	N5—C5—C6—N6	1.9 (3)
N2—C21—C24—O22	169.0 (2)	C4—C5—C6—N6	−178.9 (2)
C22—C21—C24—O22	−65.5 (3)	N5—C5—C6—N1	−178.4 (2)
N2—C21—C24—O23	−10.4 (3)	C4—C5—C6—N1	0.8 (3)
C22—C21—C24—O23	115.1 (2)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2···O3^v	0.88	2.36	3.224 (3)	166
O21—H21A···O2	0.82	2.01	2.812 (2)	164
N6—H6A···O4^vi	0.88	1.92	2.790 (2)	169
N6—H6B···O5	0.88	1.95	2.610 (2)	130
O1—H11···O2^v	0.98	1.79	2.753 (2)	167
O1—H12···O3	0.98	2.10	2.877 (3)	135
O2—H21B···N5^vii	0.85	2.57	3.377 (3)	158
O2—H21B···O5^vii	0.85	1.85	2.699 (2)	173
O2—H22B···O23^i	0.85	1.90	2.730 (2)	163
O3—H31···O23^v	0.85	2.36	2.950 (4)	127
O3—H31···O3^v	0.85	2.55	3.119 (4)	126
O3—H32···O22^ii	0.85	1.99	2.831 (2)	171

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

(V) # Ba(py-serin)₂·7H₂O

Crystal data

C16H28BaN10O14·3(H2O)	Z = 1
Mr = 775.45	F(000) = 392
Triclinic, P1	Dx = 1.834 Mg m^−3
Hall symbol: P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.1387 (2) Å	Cell parameters from 5818 reflections
b = 7.4974 (2) Å	θ = 2.9–27.4°
c = 13.5644 (4) Å	µ = 1.51 mm^−1
α = 99.5040 (9)°	T = 120 K
β = 94.308 (1)°	Plate, pink
γ = 99.6000 (16)°	0.40 × 0.26 × 0.02 mm
V = 702.05 (3) Å^3

Data collection

Kappa-CCD diffractometer	5818 independent reflections
Radiation source: fine-focus sealed X-ray tube	5773 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.038
ϕ scans, and ω scans with κ offsets	θmax = 27.4°, θmin = 2.9°
Absorption correction: multi-scan DENZO-SMN (Otwinowski & Minor, 1997)	h = −9→9
Tmin = 0.625, Tmax = 0.970	k = −9→9
10911 measured reflections	l = −17→17

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.030	H-atom parameters constrained
wR(F^2) = 0.075	w = 1/[σ^2(Fo^2) + (0.0297P)^2 + 0.7753P] where P = (Fo^2 + 2Fc^2)/3
S = 1.01	(Δ/σ)max < 0.001
5818 reflections	Δρmax = 0.44 e Å^−3
397 parameters	Δρmin = −0.93 e Å^−3
3 restraints	Absolute structure: Flack (1983), 2609 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.006 (12)

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Ba1	0.931361 (8)	0.378877 (8)	0.479290 (8)	0.01160 (7)
N11	0.2435 (10)	0.1423 (8)	0.0327 (5)	0.0126 (13)
C12	0.2782 (6)	0.0188 (6)	0.0884 (3)	0.0120 (9)
N12	0.3547 (9)	0.0775 (8)	0.1820 (4)	0.0150 (11)
C121	0.4022 (6)	0.2722 (5)	0.2289 (3)	0.0091 (8)
C122	0.5516 (6)	0.2922 (6)	0.3193 (3)	0.0126 (9)
O11	0.5577 (4)	0.4182 (4)	0.3930 (2)	0.0169 (7)
O12	0.6721 (4)	0.1847 (4)	0.3101 (3)	0.0165 (7)
C123	0.2255 (6)	0.3480 (6)	0.2557 (3)	0.0110 (9)
O13	0.1169 (4)	0.2415 (4)	0.3176 (2)	0.0143 (6)
N13	0.2437 (5)	−0.1694 (5)	0.0548 (3)	0.0113 (7)
C13	0.3026 (7)	−0.2946 (6)	0.1198 (4)	0.0169 (10)
C14	0.1633 (6)	−0.2453 (6)	−0.0421 (4)	0.0133 (9)
O14	0.1416 (7)	−0.4112 (6)	−0.0727 (3)	0.0234 (11)
C15	0.1080 (6)	−0.1147 (6)	−0.1021 (3)	0.0116 (9)
N15	0.0158 (9)	−0.1957 (7)	−0.1925 (4)	0.0160 (12)
O15	−0.0422 (5)	−0.0901 (4)	−0.2499 (3)	0.0207 (8)
C16	0.1564 (6)	0.0798 (6)	−0.0609 (3)	0.0104 (8)
N16	0.1130 (9)	0.2000 (8)	−0.1155 (5)	0.0129 (13)
N21	0.5817 (5)	0.2463 (5)	0.8511 (3)	0.0116 (7)
C22	0.5248 (6)	0.3650 (6)	0.7981 (3)	0.0102 (9)
N22	0.4342 (5)	0.3016 (5)	0.7067 (3)	0.0134 (8)
C221	0.3983 (6)	0.1084 (5)	0.6595 (3)	0.0096 (8)
C222	0.5586 (6)	0.0617 (6)	0.5963 (3)	0.0100 (9)
O21	0.7001 (5)	0.1833 (4)	0.5944 (3)	0.0187 (7)
O22	0.5353 (5)	−0.1017 (4)	0.5480 (3)	0.0143 (7)
C223	0.2053 (6)	0.0612 (6)	0.5947 (3)	0.0106 (8)
O23	0.2097 (5)	0.1653 (4)	0.5151 (2)	0.0151 (7)
N23	0.5502 (5)	0.5520 (5)	0.8330 (3)	0.0114 (7)
C23	0.4901 (11)	0.6754 (9)	0.7669 (5)	0.0114 (7)
C24	0.6293 (11)	0.6301 (10)	0.9309 (6)	0.0106 (14)
O24	0.6416 (5)	0.7948 (4)	0.9622 (3)	0.0190 (7)
C25	0.6906 (6)	0.5009 (6)	0.9915 (3)	0.0107 (8)
N25	0.7696 (9)	0.5807 (8)	1.0840 (5)	0.0146 (14)
O25	0.8299 (5)	0.4778 (4)	1.1422 (3)	0.0169 (7)
C26	0.6643 (6)	0.3095 (6)	0.9457 (3)	0.0108 (9)
N26	0.7186 (7)	0.1899 (7)	0.9978 (4)	0.0153 (11)
O1	1.3087 (4)	0.5563 (4)	0.5245 (3)	0.0188 (7)
O2	0.8211 (5)	0.6821 (4)	0.5756 (3)	0.0212 (8)
O3	0.9626 (5)	0.6377 (4)	0.3414 (2)	0.0156 (7)
O4	1.0045 (5)	0.4159 (4)	0.7016 (3)	0.0197 (7)
O5	0.8102 (7)	−0.0617 (6)	0.4054 (3)	0.0222 (14)	0.796 (13)
O51	0.678 (3)	−0.146 (2)	0.3782 (13)	0.0222 (14)	0.204 (13)
O6	−0.1330 (7)	−0.0041 (6)	0.1710 (4)	0.0228 (12)
O7	0.3022 (5)	−0.1079 (5)	0.3594 (3)	0.0164 (7)
H12	0.3785	−0.0047	0.2184	0.018*
H121	0.4623	0.3420	0.1791	0.011*
H12A	0.2637	0.4767	0.2918	0.013*
H12B	0.1445	0.3486	0.1933	0.013*
H13	0.0463	0.1549	0.2759	0.017*
H13A	0.4396	−0.2579	0.1418	0.025*
H13B	0.2767	−0.4208	0.0820	0.025*
H13C	0.2307	−0.2879	0.1786	0.025*
H16A	0.1411	0.3184	−0.0906	0.015*
H16B	0.0560	0.1618	−0.1770	0.015*
H22	0.3937	0.3808	0.6728	0.016*
H22A	0.3919	0.0325	0.7136	0.011*
H22B	0.1771	−0.0719	0.5661	0.013*
H22C	0.1030	0.0895	0.6369	0.013*
H23	0.2398	0.1062	0.4613	0.018*
H23A	0.5653	0.6714	0.7093	0.017*
H23B	0.5110	0.8015	0.8047	0.017*
H23C	0.3542	0.6349	0.7429	0.017*
H26A	0.7005	0.0726	0.9706	0.018*
H26B	0.7731	0.2274	1.0599	0.018*
H1A	1.3572	0.4938	0.4772	0.023*
H1B	1.3653	0.6693	0.5407	0.023*
H2A	0.8715	0.7547	0.6324	0.025*
H2B	0.7228	0.7327	0.5600	0.025*
H3A	0.9315	0.5819	0.2785	0.019*
H3B	0.8828	0.7150	0.3515	0.019*
H4A	0.8861	0.3479	0.6877	0.024*
H4B	1.0171	0.5197	0.7475	0.024*
H5A	0.7554	−0.0007	0.3575	0.027*	0.796 (13)
H5B	0.7254	−0.0736	0.4556	0.027*	0.796 (13)
H6A	−0.2385	0.0497	0.1914	0.027*
H6B	−0.1863	−0.1059	0.1196	0.027*
H7A	0.1807	−0.1727	0.3690	0.020*
H7B	0.3828	−0.1351	0.4118	0.020*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ba1	0.01037 (11)	0.01203 (10)	0.01140 (11)	0.00041 (7)	−0.00032 (7)	0.00156 (7)
N11	0.018 (3)	0.009 (3)	0.009 (3)	0.004 (2)	−0.002 (2)	−0.003 (2)
C12	0.013 (2)	0.0081 (19)	0.015 (2)	0.0040 (16)	0.0007 (18)	−0.0003 (17)
N12	0.023 (3)	0.010 (2)	0.010 (2)	0.0021 (18)	−0.0035 (19)	−0.0005 (17)
C121	0.012 (2)	0.0062 (18)	0.008 (2)	0.0031 (15)	−0.0006 (16)	−0.0026 (16)
C122	0.008 (2)	0.014 (2)	0.015 (2)	0.0008 (16)	0.0023 (17)	0.0036 (18)
O11	0.0113 (16)	0.0235 (17)	0.0135 (17)	0.0054 (13)	−0.0014 (13)	−0.0047 (14)
O12	0.0128 (16)	0.0136 (15)	0.0229 (19)	0.0059 (12)	−0.0016 (14)	0.0001 (13)
C123	0.014 (2)	0.0091 (19)	0.010 (2)	0.0022 (16)	−0.0004 (17)	0.0025 (16)
O13	0.0147 (16)	0.0160 (15)	0.0107 (16)	0.0007 (12)	0.0007 (13)	0.0005 (12)
N13	0.0149 (19)	0.0074 (16)	0.0102 (19)	0.0026 (14)	−0.0013 (15)	−0.0018 (14)
C13	0.025 (3)	0.011 (2)	0.016 (2)	0.0054 (18)	0.000 (2)	0.0031 (18)
C14	0.015 (2)	0.011 (2)	0.015 (2)	0.0035 (17)	0.0027 (18)	0.0015 (17)
O14	0.039 (3)	0.0077 (18)	0.021 (2)	0.0034 (16)	−0.001 (2)	0.0001 (16)
C15	0.014 (2)	0.009 (2)	0.009 (2)	0.0018 (16)	−0.0012 (17)	−0.0040 (16)
N15	0.021 (3)	0.015 (2)	0.010 (2)	0.0015 (19)	0.0010 (19)	0.0008 (19)
O15	0.032 (2)	0.0152 (16)	0.0144 (18)	0.0042 (14)	−0.0061 (15)	0.0038 (13)
C16	0.009 (2)	0.0111 (19)	0.010 (2)	−0.0017 (16)	0.0046 (17)	0.0012 (16)
N16	0.018 (3)	0.009 (2)	0.012 (3)	0.004 (2)	0.002 (2)	0.003 (2)
N21	0.0109 (19)	0.0120 (17)	0.0122 (19)	0.0021 (14)	0.0030 (15)	0.0021 (14)
C22	0.008 (2)	0.014 (2)	0.010 (2)	0.0042 (16)	0.0058 (16)	−0.0002 (17)
N22	0.018 (2)	0.0094 (17)	0.012 (2)	0.0026 (14)	0.0008 (16)	0.0012 (15)
C221	0.012 (2)	0.0085 (19)	0.009 (2)	0.0023 (16)	0.0026 (17)	0.0012 (16)
C222	0.010 (2)	0.010 (2)	0.010 (2)	−0.0004 (16)	−0.0009 (17)	0.0020 (16)
O21	0.0171 (17)	0.0128 (15)	0.0227 (19)	−0.0059 (13)	0.0034 (14)	0.0010 (13)
O22	0.0102 (17)	0.0129 (16)	0.019 (2)	0.0019 (12)	0.0050 (15)	−0.0006 (15)
C223	0.008 (2)	0.0097 (19)	0.014 (2)	0.0022 (15)	0.0005 (17)	0.0029 (16)
O23	0.0215 (18)	0.0152 (15)	0.0114 (16)	0.0101 (13)	0.0031 (13)	0.0032 (12)
N23	0.0181 (17)	0.0061 (14)	0.0107 (16)	0.0053 (12)	−0.0019 (13)	0.0023 (12)
C23	0.0181 (17)	0.0061 (14)	0.0107 (16)	0.0053 (12)	−0.0019 (13)	0.0023 (12)
C24	0.010 (3)	0.010 (3)	0.013 (4)	0.000 (2)	0.007 (3)	0.004 (3)
O24	0.030 (2)	0.0082 (15)	0.0180 (19)	0.0037 (13)	−0.0004 (15)	0.0006 (13)
C25	0.007 (2)	0.011 (2)	0.014 (2)	0.0008 (15)	0.0031 (17)	0.0021 (17)
N25	0.012 (3)	0.015 (3)	0.017 (3)	0.002 (2)	0.000 (2)	0.004 (2)
O25	0.0174 (17)	0.0170 (16)	0.0168 (17)	0.0051 (13)	−0.0022 (13)	0.0042 (13)
C26	0.008 (2)	0.013 (2)	0.012 (2)	0.0005 (16)	0.0036 (17)	0.0028 (17)
N26	0.013 (2)	0.010 (2)	0.021 (3)	0.0023 (16)	−0.001 (2)	0.0013 (18)
O1	0.0121 (17)	0.0103 (15)	0.029 (2)	−0.0017 (12)	0.0058 (14)	−0.0068 (14)
O2	0.0266 (19)	0.0164 (16)	0.0175 (18)	0.0084 (14)	−0.0061 (15)	−0.0068 (14)
O3	0.0179 (17)	0.0139 (15)	0.0153 (17)	0.0053 (12)	0.0007 (13)	0.0020 (13)
O4	0.0198 (18)	0.0182 (16)	0.0160 (18)	−0.0009 (13)	−0.0045 (14)	−0.0044 (14)
O5	0.025 (3)	0.025 (3)	0.022 (3)	0.0102 (18)	0.009 (2)	0.0128 (19)
O51	0.025 (3)	0.025 (3)	0.022 (3)	0.0102 (18)	0.009 (2)	0.0128 (19)
O6	0.019 (2)	0.023 (2)	0.021 (2)	0.0009 (17)	−0.0037 (17)	−0.0060 (18)
O7	0.0178 (18)	0.0166 (17)	0.0147 (19)	−0.0001 (13)	0.0033 (15)	0.0057 (15)

Geometric parameters (Å, º)

Ba1—O2	2.695 (3)	C22—N22	1.328 (6)
Ba1—O21	2.765 (3)	C22—N23	1.380 (5)
Ba1—O1	2.773 (3)	N22—C221	1.456 (5)
Ba1—O13^i	2.787 (3)	N22—H22	0.88
Ba1—O23^i	2.815 (3)	C221—C223	1.532 (6)
Ba1—O12	2.859 (3)	C221—C222	1.533 (6)
Ba1—O3	2.903 (3)	C221—H22A	1.00
Ba1—O11	2.912 (3)	C222—O21	1.248 (5)
Ba1—O4	2.980 (3)	C222—O22	1.268 (5)
Ba1—O5	3.238 (4)	C223—O23	1.433 (5)
Ba1—C122	3.247 (4)	C223—H22B	0.99
Ba1—H4A	2.9124	C223—H22C	0.99
N11—C12	1.330 (7)	O23—Ba1^ii	2.815 (3)
N11—C16	1.344 (8)	O23—H23	0.8499
C12—N12	1.318 (7)	N23—C24	1.395 (9)
C12—N13	1.383 (5)	N23—C23	1.481 (7)
N12—C121	1.465 (7)	C23—H23A	0.98
N12—H12	0.88	C23—H23B	0.98
C121—C123	1.512 (6)	C23—H23C	0.98
C121—C122	1.533 (6)	C24—O24	1.224 (8)
C121—H121	1.00	C24—C25	1.469 (8)
C122—O11	1.249 (5)	C25—N25	1.335 (8)
C122—O12	1.272 (5)	C25—C26	1.442 (6)
C123—O13	1.434 (5)	N25—O25	1.291 (6)
C123—H12A	0.99	C26—N26	1.318 (6)
C123—H12B	0.99	N26—H26A	0.88
O13—Ba1^ii	2.787 (3)	N26—H26B	0.88
O13—H13	0.8498	O1—H1A	0.86
N13—C14	1.383 (6)	O1—H1B	0.86
N13—C13	1.478 (5)	O2—H2A	0.8799
C13—H13A	0.98	O2—H2B	0.88
C13—H13B	0.98	O3—H3A	0.88
C13—H13C	0.98	O3—H3B	0.8799
C14—O14	1.225 (6)	O4—H4A	0.8999
C14—C15	1.456 (6)	O4—H4B	0.8999
C15—N15	1.343 (7)	O5—H5A	0.9501
C15—C16	1.447 (6)	O5—H5B	0.9501
N15—O15	1.292 (6)	O51—H5A	1.2214
C16—N16	1.317 (7)	O51—H5B	1.0980
N16—H16A	0.88	O6—H6A	0.9498
N16—H16B	0.88	O6—H6B	0.9499
N21—C22	1.327 (5)	O7—H7A	0.9499
N21—C26	1.346 (6)	O7—H7B	0.95
O2—Ba1—O21	86.76 (10)	H12A—C123—H12B	107.9
O2—Ba1—O1	89.14 (10)	C123—O13—Ba1^ii	126.2 (2)
O21—Ba1—O1	129.23 (10)	C123—O13—H13	104.1
O2—Ba1—O13^i	144.28 (10)	Ba1^ii—O13—H13	113.4
O21—Ba1—O13^i	128.05 (9)	C14—N13—C12	121.2 (4)
O1—Ba1—O13^i	75.07 (9)	C14—N13—C13	118.0 (3)
O2—Ba1—O23^i	136.89 (10)	C12—N13—C13	120.7 (4)
O21—Ba1—O23^i	88.31 (10)	N13—C13—H13A	109.5
O1—Ba1—O23^i	62.00 (9)	N13—C13—H13B	109.5
O13^i—Ba1—O23^i	61.91 (9)	H13A—C13—H13B	109.5
O2—Ba1—O12	113.87 (9)	N13—C13—H13C	109.5
O21—Ba1—O12	86.32 (10)	H13A—C13—H13C	109.5
O1—Ba1—O12	139.91 (10)	H13B—C13—H13C	109.5
O13^i—Ba1—O12	67.19 (9)	O14—C14—N13	120.8 (4)
O23^i—Ba1—O12	108.50 (9)	O14—C14—C15	124.0 (4)
O2—Ba1—O3	74.32 (10)	N13—C14—C15	115.2 (4)
O21—Ba1—O3	147.28 (9)	N15—C15—C16	127.8 (4)
O1—Ba1—O3	77.84 (10)	N15—C15—C14	113.2 (4)
O13^i—Ba1—O3	71.15 (9)	C16—C15—C14	119.0 (4)
O23^i—Ba1—O3	123.71 (9)	O15—N15—C15	117.4 (5)
O12—Ba1—O3	77.67 (9)	N16—C16—N11	118.6 (5)
O2—Ba1—O11	68.64 (9)	N16—C16—C15	119.7 (4)
O21—Ba1—O11	80.13 (10)	N11—C16—C15	121.7 (4)
O1—Ba1—O11	143.20 (10)	C16—N16—H16A	120.0
O13^i—Ba1—O11	105.78 (9)	C16—N16—H16B	120.0
O23^i—Ba1—O11	151.63 (9)	H16A—N16—H16B	120.0
O12—Ba1—O11	45.39 (8)	C22—N21—C26	118.7 (4)
O3—Ba1—O11	68.27 (9)	N21—C22—N22	118.8 (4)
O2—Ba1—O4	68.59 (10)	N21—C22—N23	123.9 (4)
O21—Ba1—O4	55.96 (9)	N22—C22—N23	117.3 (4)
O1—Ba1—O4	75.57 (10)	C22—N22—C221	123.6 (4)
O13^i—Ba1—O4	134.08 (9)	C22—N22—H22	118.2
O23^i—Ba1—O4	73.30 (9)	C221—N22—H22	118.2
O12—Ba1—O4	142.28 (9)	N22—C221—C223	109.6 (3)
O3—Ba1—O4	134.10 (9)	N22—C221—C222	111.6 (3)
O11—Ba1—O4	118.84 (9)	C223—C221—C222	110.6 (3)
O2—Ba1—O5	144.77 (11)	N22—C221—H22A	108.3
O21—Ba1—O5	62.24 (10)	C223—C221—H22A	108.3
O1—Ba1—O5	122.80 (10)	C222—C221—H22A	108.3
O13^i—Ba1—O5	66.31 (10)	O21—C222—O22	124.3 (4)
O23^i—Ba1—O5	63.06 (10)	O21—C222—C221	119.4 (4)
O12—Ba1—O5	52.00 (10)	O22—C222—C221	116.2 (4)
O3—Ba1—O5	123.05 (10)	C222—O21—Ba1	147.5 (3)
O11—Ba1—O5	88.70 (10)	O23—C223—C221	110.0 (3)
O4—Ba1—O5	102.80 (10)	O23—C223—H22B	109.7
O2—Ba1—C122	90.94 (10)	C221—C223—H22B	109.7
O21—Ba1—C122	84.31 (11)	O23—C223—H22C	109.7
O1—Ba1—C122	146.38 (11)	C221—C223—H22C	109.7
O13^i—Ba1—C122	85.69 (10)	H22B—C223—H22C	108.2
O23^i—Ba1—C122	131.09 (10)	C223—O23—Ba1^ii	122.2 (2)
O12—Ba1—C122	22.93 (10)	C223—O23—H23	112.1
O3—Ba1—C122	69.87 (10)	Ba1^ii—O23—H23	112.9
O11—Ba1—C122	22.57 (10)	C22—N23—C24	121.7 (4)
O4—Ba1—C122	134.94 (10)	C22—N23—C23	120.2 (4)
O5—Ba1—C122	70.88 (11)	C24—N23—C23	118.0 (5)
O2—Ba1—H4A	69.9	N23—C23—H23A	109.5
O21—Ba1—H4A	38.8	N23—C23—H23B	109.5
O1—Ba1—H4A	93.0	H23A—C23—H23B	109.5
O13^i—Ba1—H4A	141.2	N23—C23—H23C	109.5
O23^i—Ba1—H4A	79.8	H23A—C23—H23C	109.5
O12—Ba1—H4A	125.0	H23B—C23—H23C	109.5
O3—Ba1—H4A	143.2	O24—C24—N23	120.8 (6)
O11—Ba1—H4A	105.4	O24—C24—C25	123.9 (6)
O4—Ba1—H4A	17.5	N23—C24—C25	115.3 (6)
O5—Ba1—H4A	92.1	N25—C25—C26	128.1 (4)
C122—Ba1—H4A	118.5	N25—C25—C24	113.7 (5)
C12—N11—C16	117.8 (5)	C26—C25—C24	118.2 (5)
N12—C12—N11	118.5 (5)	O25—N25—C25	118.0 (5)
N12—C12—N13	116.6 (4)	N26—C26—N21	118.1 (4)
N11—C12—N13	124.8 (4)	N26—C26—C25	119.7 (4)
C12—N12—C121	123.6 (5)	N21—C26—C25	122.2 (4)
C12—N12—H12	118.2	C26—N26—H26A	120.0
C121—N12—H12	118.2	C26—N26—H26B	120.0
N12—C121—C123	111.5 (4)	H26A—N26—H26B	120.0
N12—C121—C122	108.1 (4)	Ba1—O1—H1A	98.5
C123—C121—C122	113.4 (4)	Ba1—O1—H1B	134.8
N12—C121—H121	107.9	H1A—O1—H1B	113.5
C123—C121—H121	107.9	Ba1—O2—H2A	129.2
C122—C121—H121	107.9	Ba1—O2—H2B	129.5
O11—C122—O12	124.0 (4)	H2A—O2—H2B	101.3
O11—C122—C121	119.5 (4)	Ba1—O3—H3A	111.8
O12—C122—C121	116.3 (4)	Ba1—O3—H3B	112.0
O11—C122—Ba1	63.4 (2)	H3A—O3—H3B	104.6
O12—C122—Ba1	61.1 (2)	Ba1—O4—H4A	77.0
C121—C122—Ba1	167.2 (3)	Ba1—O4—H4B	126.9
C122—O11—Ba1	94.0 (3)	H4A—O4—H4B	116.0
C122—O12—Ba1	96.0 (3)	Ba1—O5—H5A	70.6
O13—C123—C121	111.8 (3)	Ba1—O5—H5B	92.7
O13—C123—H12A	109.3	H5A—O5—H5B	107.8
C121—C123—H12A	109.3	H5A—O51—H5B	82.7
O13—C123—H12B	109.3	H6A—O6—H6B	105.1
C121—C123—H12B	109.3	H7A—O7—H7B	102.0
C16—N11—C12—N12	−176.6 (6)	N12—C12—N13—C14	179.8 (5)
C16—N11—C12—N13	4.9 (9)	N11—C12—N13—C14	−1.7 (7)
N11—C12—N12—C121	0.6 (8)	N12—C12—N13—C13	−3.9 (7)
N13—C12—N12—C121	179.3 (5)	N11—C12—N13—C13	174.7 (5)
C12—N12—C121—C123	75.7 (7)	C12—N13—C14—O14	176.6 (5)
C12—N12—C121—C122	−158.9 (5)	C13—N13—C14—O14	0.1 (7)
N12—C121—C122—O11	−150.5 (5)	C12—N13—C14—C15	−3.7 (6)
C123—C121—C122—O11	−26.3 (6)	C13—N13—C14—C15	179.9 (4)
N12—C121—C122—O12	34.6 (6)	O14—C14—C15—N15	5.1 (7)
C123—C121—C122—O12	158.9 (4)	N13—C14—C15—N15	−174.6 (4)
N12—C121—C122—Ba1	109.5 (12)	O14—C14—C15—C16	−174.5 (5)
C123—C121—C122—Ba1	−126.3 (12)	N13—C14—C15—C16	5.7 (6)
O2—Ba1—C122—O11	−8.7 (3)	C16—C15—N15—O15	−1.9 (8)
O21—Ba1—C122—O11	77.9 (3)	C14—C15—N15—O15	178.5 (5)
O1—Ba1—C122—O11	−98.6 (3)	C12—N11—C16—N16	177.0 (6)
O13^i—Ba1—C122—O11	−153.1 (3)	C12—N11—C16—C15	−2.4 (8)
O23^i—Ba1—C122—O11	160.7 (2)	N15—C15—C16—N16	−1.8 (8)
O12—Ba1—C122—O11	171.9 (4)	C14—C15—C16—N16	177.7 (5)
O3—Ba1—C122—O11	−81.6 (3)	N15—C15—C16—N11	177.5 (6)
O4—Ba1—C122—O11	51.3 (3)	C14—C15—C16—N11	−2.9 (7)
O5—Ba1—C122—O11	140.5 (3)	C26—N21—C22—N22	−176.5 (4)
O2—Ba1—C122—O12	179.3 (3)	C26—N21—C22—N23	2.0 (6)
O21—Ba1—C122—O12	−94.0 (3)	N21—C22—N22—C221	−1.9 (6)
O1—Ba1—C122—O12	89.5 (3)	N23—C22—N22—C221	179.4 (4)
O13^i—Ba1—C122—O12	34.9 (3)	C22—N22—C221—C223	145.1 (4)
O23^i—Ba1—C122—O12	−11.3 (3)	C22—N22—C221—C222	−92.0 (5)
O3—Ba1—C122—O12	106.4 (3)	N22—C221—C222—O21	2.8 (6)
O11—Ba1—C122—O12	−171.9 (4)	C223—C221—C222—O21	125.1 (4)
O4—Ba1—C122—O12	−120.6 (3)	N22—C221—C222—O22	−176.5 (4)
O5—Ba1—C122—O12	−31.5 (3)	C223—C221—C222—O22	−54.2 (5)
O2—Ba1—C122—C121	97.9 (13)	O22—C222—O21—Ba1	54.5 (8)
O21—Ba1—C122—C121	−175.4 (13)	C221—C222—O21—Ba1	−124.8 (5)
O1—Ba1—C122—C121	8.1 (14)	O2—Ba1—O21—C222	118.2 (5)
O13^i—Ba1—C122—C121	−46.4 (12)	O1—Ba1—O21—C222	−155.6 (5)
O23^i—Ba1—C122—C121	−92.7 (12)	O13^i—Ba1—O21—C222	−53.1 (6)
O12—Ba1—C122—C121	−81.4 (13)	O23^i—Ba1—O21—C222	−104.7 (5)
O3—Ba1—C122—C121	25.0 (12)	O12—Ba1—O21—C222	4.0 (5)
O11—Ba1—C122—C121	106.7 (13)	O3—Ba1—O21—C222	64.3 (6)
O4—Ba1—C122—C121	158.0 (12)	O11—Ba1—O21—C222	49.3 (5)
O5—Ba1—C122—C121	−112.8 (13)	O4—Ba1—O21—C222	−175.6 (6)
O12—C122—O11—Ba1	8.5 (5)	O5—Ba1—O21—C222	−44.4 (5)
C121—C122—O11—Ba1	−165.9 (3)	C122—Ba1—O21—C222	26.9 (5)
O2—Ba1—O11—C122	170.6 (3)	N22—C221—C223—O23	62.9 (4)
O21—Ba1—O11—C122	−99.0 (3)	C222—C221—C223—O23	−60.6 (4)
O1—Ba1—O11—C122	114.0 (3)	C221—C223—O23—Ba1^ii	−127.4 (3)
O13^i—Ba1—O11—C122	27.9 (3)	N21—C22—N23—C24	−3.9 (7)
O23^i—Ba1—O11—C122	−31.7 (4)	N22—C22—N23—C24	174.6 (5)
O12—Ba1—O11—C122	−4.4 (2)	N21—C22—N23—C23	177.2 (5)
O3—Ba1—O11—C122	89.6 (3)	N22—C22—N23—C23	−4.3 (7)
O4—Ba1—O11—C122	−140.9 (3)	C22—N23—C24—O24	−176.1 (5)
O5—Ba1—O11—C122	−37.0 (3)	C23—N23—C24—O24	2.8 (9)
O11—C122—O12—Ba1	−8.7 (5)	C22—N23—C24—C25	2.7 (8)
C121—C122—O12—Ba1	165.9 (3)	C23—N23—C24—C25	−178.4 (6)
O2—Ba1—O12—C122	−0.7 (3)	O24—C24—C25—N25	−2.7 (9)
O21—Ba1—O12—C122	84.1 (3)	N23—C24—C25—N25	178.5 (6)
O1—Ba1—O12—C122	−120.7 (3)	O24—C24—C25—C26	178.7 (6)
O13^i—Ba1—O12—C122	−141.7 (3)	N23—C24—C25—C26	0.0 (8)
O23^i—Ba1—O12—C122	171.1 (3)	C26—C25—N25—O25	−0.8 (9)
O3—Ba1—O12—C122	−67.2 (3)	C24—C25—N25—O25	−179.2 (6)
O11—Ba1—O12—C122	4.3 (2)	C22—N21—C26—N26	179.4 (4)
O4—Ba1—O12—C122	84.7 (3)	C22—N21—C26—C25	0.8 (6)
O5—Ba1—O12—C122	141.3 (3)	N25—C25—C26—N26	1.3 (8)
N12—C121—C123—O13	54.7 (5)	C24—C25—C26—N26	179.7 (5)
C122—C121—C123—O13	−67.6 (4)	N25—C25—C26—N21	179.9 (5)
C121—C123—O13—Ba1^ii	140.8 (3)	C24—C25—C26—N21	−1.8 (7)

Symmetry codes: (i) x+1, y, z; (ii) x−1, y, z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N12—H12···O7	0.88	2.25	2.989 (7)	141
O13—H13···O6	0.85	1.93	2.772 (5)	168
N16—H16A···O14^iii	0.88	2.00	2.845 (7)	161
N16—H16B···O15	0.88	1.97	2.620 (7)	130
O23—H23···O7	0.85	2.07	2.885 (5)	160
N26—H26A···O24^iv	0.88	2.04	2.873 (6)	158
N26—H26B···O25	0.88	1.98	2.631 (6)	130
O1—H1A···O11^i	0.86	1.99	2.809 (4)	158
O1—H1B···O22^v	0.86	1.91	2.750 (5)	164
O2—H2A···O15^vi	0.88	1.81	2.691 (4)	176
O2—H2A···N15^vi	0.88	2.46	3.261 (6)	152
O2—H2B···O22^iii	0.88	1.99	2.849 (4)	166
O3—H3A···O25^vii	0.88	1.92	2.793 (4)	171
O3—H3B···O5^iii	0.88	1.88	2.707 (5)	155
O3—H3B···O51^iii	0.88	1.96	2.831 (17)	171
O4—H4A···O21	0.90	1.89	2.702 (5)	149
O4—H4B···N15^vi	0.90	2.16	3.012 (6)	159
O4—H4B···O14^vi	0.90	2.47	3.134 (4)	131
O5—H5A···O12	0.95	1.79	2.695 (5)	157
O5—H5B···O22	0.95	1.93	2.873 (6)	175
O6—H6A···O12^ii	0.95	1.96	2.769 (6)	141
O6—H6B···N25^viii	0.95	2.28	3.083 (8)	142
O6—H6B···O24^viii	0.95	2.32	3.160 (6)	147
O7—H7A···O3^ix	0.95	1.89	2.791 (4)	157
O7—H7B···O22	0.95	2.03	2.935 (6)	159

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

(VI) # Sr(py-glygly)₂·4H₂O

Crystal data

C18H30N12O14Sr	F(000) = 1488
Mr = 726.16	Dx = 1.837 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 2982 reflections
a = 12.9517 (3) Å	θ = 3.1–27.5°
b = 7.7020 (2) Å	µ = 2.15 mm^−1
c = 26.5416 (7) Å	T = 120 K
β = 97.2770 (12)°	Plate, purple
V = 2626.30 (11) Å^3	0.25 × 0.25 × 0.06 mm
Z = 4

Data collection

Kappa-CCD diffractometer	2982 independent reflections
Radiation source: fine-focus sealed X-ray tube	2369 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.073
ϕ scans, and ω scans with κ offsets	θmax = 27.5°, θmin = 3.1°
Absorption correction: multi-scan DENZO-SMN (Otwinowski & Minor, 1997)	h = −12→16
Tmin = 0.616, Tmax = 0.882	k = −9→9
16348 measured reflections	l = −34→34

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)] = 0.049	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.134	H-atom parameters constrained
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0779P)^2 + 5.4996P] where P = (Fo^2 + 2Fc^2)/3
2982 reflections	(Δ/σ)max < 0.001
205 parameters	Δρmax = 1.43 e Å^−3
0 restraints	Δρmin = −0.74 e Å^−3

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

	x	y	z	Uiso*/Ueq
Sr1	0.5000	0.74133 (6)	0.2500	0.01659 (17)
N1	0.7172 (2)	0.9302 (4)	0.03949 (10)	0.0111 (6)
C2	0.8036 (2)	0.9896 (4)	0.06703 (12)	0.0102 (6)
N21	0.8157 (2)	0.9587 (4)	0.11657 (10)	0.0108 (6)
C21	0.7416 (3)	0.8527 (4)	0.14050 (13)	0.0138 (7)
C22	0.6429 (3)	0.9434 (4)	0.15274 (12)	0.0118 (7)
O21	0.58106 (19)	0.8578 (3)	0.17423 (9)	0.0176 (5)
N22	0.6280 (2)	1.1078 (4)	0.13875 (10)	0.0133 (6)
C23	0.5397 (3)	1.2102 (4)	0.14926 (13)	0.0131 (7)
C24	0.5654 (3)	1.3464 (4)	0.19121 (12)	0.0123 (7)
O22	0.64266 (19)	1.3184 (4)	0.22429 (9)	0.0211 (6)
O23	0.50455 (18)	1.4727 (3)	0.18991 (8)	0.0133 (5)
N3	0.8794 (2)	1.0838 (4)	0.04732 (10)	0.0105 (6)
C3	0.9709 (3)	1.1498 (5)	0.08075 (12)	0.0140 (7)
C4	0.8731 (3)	1.1185 (4)	−0.00456 (12)	0.0113 (7)
O4	0.94393 (19)	1.1953 (3)	−0.02177 (9)	0.0152 (5)
C5	0.7783 (3)	1.0571 (4)	−0.03537 (12)	0.0116 (7)
N5	0.7717 (2)	1.1014 (4)	−0.08459 (10)	0.0154 (6)
O5	0.69042 (19)	1.0500 (3)	−0.11401 (9)	0.0187 (6)
C6	0.7028 (3)	0.9645 (4)	−0.01033 (12)	0.0121 (7)
N6	0.6155 (2)	0.9101 (4)	−0.03714 (11)	0.0148 (6)
O1	0.6184 (2)	1.0023 (4)	0.28105 (10)	0.0266 (6)
O2	0.6785 (2)	0.6241 (4)	0.27728 (10)	0.0249 (6)
H21	0.8698	1.0032	0.1356	0.013*
H21A	0.7782	0.8048	0.1725	0.017*
H21B	0.7207	0.7533	0.1178	0.017*
H22	0.6747	1.1574	0.1221	0.016*
H23A	0.4856	1.1312	0.1593	0.016*
H23B	0.5103	1.2701	0.1177	0.016*
H3A	1.0182	1.0533	0.0911	0.021*
H3B	0.9480	1.2035	0.1109	0.021*
H3C	1.0072	1.2363	0.0624	0.021*
H6A	0.5690	0.8534	−0.0221	0.018*
H6B	0.6040	0.9309	−0.0700	0.018*
H1A	0.6318	1.1048	0.2646	0.032*
H1B	0.6662	0.9894	0.3101	0.032*
H2A	0.6787	0.5280	0.2561	0.030*
H2B	0.7379	0.6903	0.2752	0.030*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sr1	0.0151 (3)	0.0191 (3)	0.0155 (2)	0.000	0.00167 (17)	0.000
N1	0.0081 (13)	0.0113 (14)	0.0138 (13)	−0.0014 (11)	0.0010 (10)	−0.0007 (10)
C2	0.0100 (16)	0.0061 (15)	0.0152 (16)	0.0028 (12)	0.0047 (12)	0.0001 (11)
N21	0.0103 (14)	0.0112 (14)	0.0102 (13)	−0.0017 (11)	−0.0007 (10)	−0.0014 (10)
C21	0.0164 (17)	0.0099 (17)	0.0154 (16)	0.0005 (14)	0.0029 (13)	0.0035 (12)
C22	0.0126 (16)	0.0086 (16)	0.0133 (15)	−0.0015 (13)	−0.0017 (12)	−0.0029 (12)
O21	0.0180 (13)	0.0130 (13)	0.0224 (13)	−0.0014 (10)	0.0047 (10)	0.0019 (10)
N22	0.0125 (14)	0.0110 (14)	0.0168 (14)	0.0013 (11)	0.0034 (11)	0.0013 (11)
C23	0.0100 (16)	0.0111 (16)	0.0170 (17)	0.0005 (13)	−0.0028 (13)	−0.0019 (12)
C24	0.0129 (17)	0.0117 (18)	0.0125 (16)	−0.0003 (13)	0.0026 (13)	0.0014 (12)
O22	0.0148 (13)	0.0271 (15)	0.0195 (13)	0.0083 (11)	−0.0056 (10)	−0.0087 (11)
O23	0.0133 (12)	0.0121 (12)	0.0140 (11)	0.0036 (10)	0.0006 (9)	−0.0001 (9)
N3	0.0074 (13)	0.0118 (14)	0.0118 (13)	−0.0010 (11)	−0.0009 (10)	−0.0024 (10)
C3	0.0111 (16)	0.0154 (18)	0.0139 (16)	−0.0048 (14)	−0.0042 (13)	0.0019 (12)
C4	0.0120 (17)	0.0078 (16)	0.0135 (16)	0.0028 (13)	−0.0003 (12)	−0.0004 (12)
O4	0.0126 (12)	0.0173 (13)	0.0161 (12)	−0.0049 (10)	0.0029 (9)	0.0003 (9)
C5	0.0118 (16)	0.0103 (16)	0.0127 (15)	0.0013 (13)	0.0017 (12)	−0.0007 (12)
N5	0.0164 (15)	0.0145 (16)	0.0144 (14)	0.0013 (12)	−0.0013 (11)	0.0004 (11)
O5	0.0181 (13)	0.0208 (14)	0.0151 (12)	−0.0014 (11)	−0.0057 (10)	−0.0014 (9)
C6	0.0115 (17)	0.0085 (16)	0.0159 (16)	0.0013 (13)	0.0000 (13)	−0.0018 (12)
N6	0.0116 (14)	0.0171 (16)	0.0147 (14)	−0.0046 (12)	−0.0013 (11)	0.0002 (11)
O1	0.0299 (16)	0.0247 (15)	0.0238 (14)	−0.0046 (12)	−0.0020 (11)	0.0008 (11)
O2	0.0192 (14)	0.0224 (14)	0.0315 (15)	−0.0013 (11)	−0.0026 (11)	−0.0042 (11)

Geometric parameters (Å, º)

Sr1—O2	2.502 (3)	C23—H23B	0.99
Sr1—O21	2.547 (2)	C24—O23	1.249 (4)
Sr1—O1	2.598 (3)	C24—O22	1.264 (4)
Sr1—O1^i	2.598 (3)	N3—C4	1.395 (4)
Sr1—O23^ii	2.618 (2)	N3—C3	1.477 (4)
Sr1—H2A	2.8264	C3—H3A	0.98
N1—C2	1.337 (4)	C3—H3B	0.98
N1—C6	1.338 (4)	C3—H3C	0.98
C2—N21	1.326 (4)	C4—O4	1.228 (4)
C2—N3	1.377 (4)	C4—C5	1.464 (5)
N21—C21	1.465 (4)	C5—N5	1.342 (4)
N21—H21	0.88	C5—C6	1.439 (5)
C21—C22	1.528 (5)	N5—O5	1.291 (4)
C21—H21A	0.99	C6—N6	1.326 (4)
C21—H21B	0.99	N6—H6A	0.88
C22—O21	1.231 (4)	N6—H6B	0.88
C22—N22	1.327 (4)	O1—H1A	0.93
N22—C23	1.445 (4)	O1—H1B	0.9299
N22—H22	0.88	O2—H2A	0.9302
C23—C24	1.535 (5)	O2—H2B	0.9302
C23—H23A	0.99
O2^i—Sr1—O2	137.70 (13)	C22—C21—H21B	108.1
O2^i—Sr1—O21^i	84.11 (9)	H21A—C21—H21B	107.3
O2—Sr1—O21^i	110.90 (8)	O21—C22—N22	124.1 (3)
O2^i—Sr1—O21	110.90 (8)	O21—C22—C21	117.7 (3)
O2—Sr1—O21	84.11 (9)	N22—C22—C21	118.2 (3)
O21^i—Sr1—O21	138.75 (11)	C22—O21—Sr1	155.7 (2)
O2^i—Sr1—O1	149.05 (9)	C22—N22—C23	123.9 (3)
O2—Sr1—O1	72.58 (9)	C22—N22—H22	118.1
O21^i—Sr1—O1	76.28 (8)	C23—N22—H22	118.1
O21—Sr1—O1	72.08 (8)	N22—C23—C24	114.2 (3)
O2^i—Sr1—O1^i	72.58 (9)	N22—C23—H23A	108.7
O2—Sr1—O1^i	149.05 (9)	C24—C23—H23A	108.7
O21^i—Sr1—O1^i	72.08 (8)	N22—C23—H23B	108.7
O21—Sr1—O1^i	76.28 (8)	C24—C23—H23B	108.7
O1—Sr1—O1^i	78.66 (12)	H23A—C23—H23B	107.6
O2^i—Sr1—O23^iii	78.45 (8)	O23—C24—O22	126.4 (3)
O2—Sr1—O23^iii	68.27 (8)	O23—C24—C23	115.7 (3)
O21^i—Sr1—O23^iii	75.76 (7)	O22—C24—C23	117.8 (3)
O21—Sr1—O23^iii	143.40 (8)	C24—O23—Sr1^iv	131.4 (2)
O1—Sr1—O23^iii	118.43 (8)	C2—N3—C4	121.4 (3)
O1^i—Sr1—O23^iii	138.31 (8)	C2—N3—C3	120.6 (3)
O2^i—Sr1—O23^ii	68.27 (8)	C4—N3—C3	118.0 (3)
O2—Sr1—O23^ii	78.45 (8)	N3—C3—H3A	109.5
O21^i—Sr1—O23^ii	143.40 (8)	N3—C3—H3B	109.5
O21—Sr1—O23^ii	75.76 (7)	H3A—C3—H3B	109.5
O1—Sr1—O23^ii	138.31 (8)	N3—C3—H3C	109.5
O1^i—Sr1—O23^ii	118.43 (8)	H3A—C3—H3C	109.5
O23^iii—Sr1—O23^ii	75.54 (10)	H3B—C3—H3C	109.5
O2^i—Sr1—H2A	121.8	O4—C4—N3	120.4 (3)
O2—Sr1—H2A	18.9	O4—C4—C5	124.1 (3)
O21^i—Sr1—H2A	125.2	N3—C4—C5	115.5 (3)
O21—Sr1—H2A	80.4	N5—C5—C6	127.7 (3)
O1—Sr1—H2A	89.2	N5—C5—C4	114.0 (3)
O1^i—Sr1—H2A	156.1	C6—C5—C4	118.2 (3)
O23^iii—Sr1—H2A	65.6	O5—N5—C5	117.2 (3)
O23^ii—Sr1—H2A	59.6	N6—C6—N1	118.1 (3)
C2—N1—C6	118.4 (3)	N6—C6—C5	119.5 (3)
N21—C2—N1	117.8 (3)	N1—C6—C5	122.4 (3)
N21—C2—N3	118.1 (3)	C6—N6—H6A	120.0
N1—C2—N3	124.1 (3)	C6—N6—H6B	120.0
C2—N21—C21	121.9 (3)	H6A—N6—H6B	120.0
C2—N21—H21	119.1	Sr1—O1—H1A	130.2
C21—N21—H21	119.1	Sr1—O1—H1B	119.0
N21—C21—C22	116.7 (3)	H1A—O1—H1B	109.6
N21—C21—H21A	108.1	Sr1—O2—H2A	100.7
C22—C21—H21A	108.1	Sr1—O2—H2B	121.7
N21—C21—H21B	108.1	H2A—O2—H2B	109.6
C6—N1—C2—N21	178.3 (3)	C23—C24—O23—Sr1^iv	178.2 (2)
C6—N1—C2—N3	−0.2 (5)	N21—C2—N3—C4	178.7 (3)
N1—C2—N21—C21	4.4 (5)	N1—C2—N3—C4	−2.8 (5)
N3—C2—N21—C21	−177.1 (3)	N21—C2—N3—C3	−0.6 (4)
C2—N21—C21—C22	−82.0 (4)	N1—C2—N3—C3	177.9 (3)
N21—C21—C22—O21	−177.9 (3)	C2—N3—C4—O4	−176.4 (3)
N21—C21—C22—N22	3.4 (4)	C3—N3—C4—O4	2.9 (5)
N22—C22—O21—Sr1	−87.7 (6)	C2—N3—C4—C5	3.5 (4)
C21—C22—O21—Sr1	93.7 (6)	C3—N3—C4—C5	−177.2 (3)
O2^i—Sr1—O21—C22	161.8 (5)	O4—C4—C5—N5	−3.9 (5)
O2—Sr1—O21—C22	−59.1 (5)	N3—C4—C5—N5	176.3 (3)
O21^i—Sr1—O21—C22	56.2 (5)	O4—C4—C5—C6	178.3 (3)
O1—Sr1—O21—C22	14.5 (5)	N3—C4—C5—C6	−1.6 (4)
O1^i—Sr1—O21—C22	96.8 (6)	C6—C5—N5—O5	−3.0 (5)
O23^iii—Sr1—O21—C22	−99.3 (5)	C4—C5—N5—O5	179.4 (3)
O23^ii—Sr1—O21—C22	−138.6 (6)	C2—N1—C6—N6	−177.9 (3)
O21—C22—N22—C23	3.3 (5)	C2—N1—C6—C5	2.2 (5)
C21—C22—N22—C23	−178.1 (3)	N5—C5—C6—N6	1.3 (5)
C22—N22—C23—C24	106.1 (4)	C4—C5—C6—N6	178.8 (3)
N22—C23—C24—O23	156.5 (3)	N5—C5—C6—N1	−178.7 (3)
N22—C23—C24—O22	−25.7 (4)	C4—C5—C6—N1	−1.2 (5)
O22—C24—O23—Sr1^iv	0.6 (5)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N21—H21···O23^v	0.88	2.13	2.928 (4)	151
N21—H21···O2^vi	0.88	2.64	3.084 (4)	112
N22—H22···N5^vii	0.88	2.26	3.041 (4)	148
N6—H6A···O4^viii	0.88	2.03	2.841 (4)	153
N6—H6B···O5	0.88	1.95	2.601 (4)	130
O1—H1A···O22	0.93	1.98	2.901 (4)	173
O1—H1B···O5^ix	0.93	2.02	2.852 (4)	148
O2—H2A···O22^ii	0.93	1.85	2.752 (4)	162
O2—H2B···O22^x	0.93	1.83	2.763 (4)	176

Symmetry codes: (ii) x, y−1, z; (v) x+1/2, y−1/2, z; (vi) −x+3/2, y+1/2, −z+1/2; (vii) −x+3/2, −y+5/2, −z; (viii) x−1/2, y−1/2, z; (ix) x, −y+2, z+1/2; (x) −x+3/2, y−1/2, −z+1/2.

(VII) Bis[N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) glycylglycinato] diaquabariuium:

Crystal data

C18H30BaN12O14	F(000) = 1560
Mr = 775.87	Dx = 1.836 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 3148 reflections
a = 13.3918 (3) Å	θ = 3.1–27.4°
b = 7.4669 (2) Å	µ = 1.51 mm^−1
c = 28.8211 (7) Å	T = 120 K
β = 103.131 (1)°	Plate, pink
V = 2806.62 (12) Å^3	0.20 × 0.15 × 0.04 mm
Z = 4

Data collection

Kappa-CCD diffractometer	3148 independent reflections
Radiation source: fine-focus sealed X-ray tube	2905 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.046
ϕ scans, and ω scans with κ offsets	θmax = 27.4°, θmin = 3.1°
Absorption correction: multi-scan DENZO-SMN (Otwinowski & Minor, 1997)	h = −17→8
Tmin = 0.753, Tmax = 0.942	k = −9→8
7598 measured reflections	l = −37→37

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)] = 0.034	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.085	H-atom parameters constrained
S = 1.24	w = 1/[σ^2(Fo^2)P)^2 + 16.8531P] where P = (Fo^2 + 2Fc^2)/3
3148 reflections	(Δ/σ)max = 0.001
205 parameters	Δρmax = 0.99 e Å^−3
0 restraints	Δρmin = −0.84 e Å^−3

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

	x	y	z	Uiso*/Ueq
Ba1	0.5000	0.94154 (4)	0.2500	0.01272 (10)
N1	0.4070 (2)	0.4847 (4)	0.03921 (10)	0.0123 (6)
C2	0.4306 (3)	0.3348 (4)	0.06444 (13)	0.0120 (7)
N21	0.4676 (2)	0.3508 (4)	0.11119 (10)	0.0127 (6)
C21	0.4900 (3)	0.5249 (5)	0.13395 (13)	0.0150 (7)
C22	0.3999 (3)	0.6297 (5)	0.14435 (12)	0.0133 (7)
O21	0.4174 (2)	0.7776 (3)	0.16391 (9)	0.0164 (5)
N22	0.3064 (2)	0.5581 (4)	0.13169 (11)	0.0153 (6)
C23	0.2157 (3)	0.6481 (5)	0.14002 (13)	0.0150 (7)
C24	0.1691 (3)	0.5613 (5)	0.17811 (12)	0.0137 (7)
O22	0.22102 (19)	0.4459 (3)	0.20536 (9)	0.0182 (5)
O23	0.08128 (19)	0.6143 (3)	0.17992 (9)	0.0161 (5)
N3	0.4162 (2)	0.1638 (4)	0.04530 (10)	0.0115 (6)
C3	0.4430 (3)	0.0039 (5)	0.07562 (13)	0.0154 (7)
C4	0.3763 (3)	0.1388 (5)	−0.00327 (12)	0.0120 (7)
O4	0.3665 (2)	−0.0136 (3)	−0.01996 (9)	0.0167 (5)
C5	0.3468 (3)	0.2995 (4)	−0.03134 (13)	0.0121 (7)
N5	0.2986 (2)	0.2705 (4)	−0.07705 (11)	0.0151 (6)
O5	0.2718 (2)	0.4083 (3)	−0.10397 (9)	0.0188 (6)
C6	0.3657 (3)	0.4701 (4)	−0.00733 (12)	0.0128 (7)
N6	0.3411 (2)	0.6188 (4)	−0.03214 (11)	0.0164 (6)
O1	0.6459 (2)	1.1640 (4)	0.30457 (10)	0.0229 (6)
O2	0.3758 (2)	0.6534 (4)	0.26438 (10)	0.0227 (6)
H21	0.4789	0.2535	0.1288	0.015*
H21A	0.5231	0.5999	0.1134	0.018*
H21B	0.5408	0.5071	0.1644	0.018*
H22	0.2993	0.4525	0.1178	0.018*
H2C	0.1631	0.6513	0.1097	0.018*
H2D	0.2339	0.7735	0.1495	0.018*
H3A	0.4243	0.0237	0.1062	0.018*
H3B	0.5169	−0.0182	0.0812	0.018*
H3C	0.4055	−0.1000	0.0597	0.018*
H6A	0.3520	0.7235	−0.0179	0.020*
H6B	0.3137	0.6131	−0.0629	0.020*
H1A	0.6843	1.1345	0.3334	0.027*
H1B	0.6721	1.2731	0.3014	0.027*
H2A	0.3353	0.5715	0.2463	0.027*
H2B	0.3359	0.7329	0.2752	0.027*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ba1	0.01633 (16)	0.01032 (15)	0.01042 (15)	0.000	0.00073 (11)	0.000
N1	0.0128 (14)	0.0088 (14)	0.0148 (15)	−0.0003 (11)	0.0021 (12)	0.0008 (11)
C2	0.0088 (16)	0.0112 (16)	0.0167 (17)	0.0011 (13)	0.0042 (13)	−0.0012 (13)
N21	0.0158 (15)	0.0103 (14)	0.0123 (14)	0.0010 (11)	0.0036 (12)	0.0006 (11)
C21	0.0124 (17)	0.0162 (18)	0.0153 (17)	0.0005 (14)	0.0010 (13)	−0.0029 (14)
C22	0.0165 (17)	0.0130 (16)	0.0103 (16)	−0.0008 (14)	0.0032 (14)	0.0000 (13)
O21	0.0205 (13)	0.0116 (12)	0.0159 (13)	−0.0010 (10)	0.0018 (10)	−0.0020 (10)
N22	0.0132 (14)	0.0119 (14)	0.0219 (16)	0.0001 (12)	0.0064 (12)	−0.0029 (12)
C23	0.0130 (17)	0.0133 (17)	0.0201 (18)	0.0023 (13)	0.0064 (14)	0.0023 (14)
C24	0.0157 (17)	0.0119 (16)	0.0124 (16)	−0.0038 (14)	0.0009 (13)	−0.0036 (14)
O22	0.0193 (13)	0.0165 (12)	0.0174 (13)	0.0029 (11)	0.0012 (10)	0.0019 (11)
O23	0.0114 (12)	0.0201 (13)	0.0177 (13)	0.0028 (10)	0.0052 (10)	0.0014 (10)
N3	0.0137 (14)	0.0083 (13)	0.0120 (14)	0.0009 (11)	0.0018 (11)	0.0014 (11)
C3	0.0201 (18)	0.0087 (15)	0.0161 (18)	0.0028 (13)	0.0016 (14)	0.0042 (13)
C4	0.0111 (16)	0.0119 (17)	0.0134 (17)	−0.0004 (13)	0.0031 (13)	−0.0007 (13)
O4	0.0240 (14)	0.0069 (12)	0.0182 (13)	−0.0009 (10)	0.0027 (11)	−0.0021 (10)
C5	0.0105 (16)	0.0110 (16)	0.0149 (17)	0.0008 (13)	0.0030 (13)	0.0024 (13)
N5	0.0153 (15)	0.0132 (15)	0.0164 (15)	0.0002 (12)	0.0025 (12)	0.0015 (12)
O5	0.0242 (14)	0.0135 (13)	0.0166 (13)	0.0015 (10)	0.0007 (11)	0.0036 (10)
C6	0.0115 (16)	0.0116 (17)	0.0160 (17)	−0.0013 (13)	0.0050 (13)	0.0011 (13)
N6	0.0260 (17)	0.0060 (13)	0.0153 (15)	0.0003 (12)	0.0008 (13)	0.0009 (11)
O1	0.0247 (15)	0.0202 (14)	0.0209 (14)	−0.0089 (11)	−0.0010 (11)	0.0016 (11)
O2	0.0164 (14)	0.0260 (15)	0.0249 (15)	−0.0041 (11)	0.0030 (11)	−0.0031 (12)

Geometric parameters (Å, º)

Ba1—O21	2.762 (2)	C23—H2D	0.9900
Ba1—O1	2.767 (3)	C24—O23	1.254 (4)
Ba1—O2	2.808 (3)	C24—O22	1.262 (4)
Ba1—O23^i	2.816 (2)	N3—C4	1.393 (4)
Ba1—O23^ii	2.816 (2)	N3—C3	1.475 (4)
Ba1—H2B	2.9167	C3—H3A	0.9800
N1—C2	1.333 (4)	C3—H3B	0.9800
N1—C6	1.334 (5)	C3—H3C	0.9800
C2—N21	1.331 (4)	C4—O4	1.230 (4)
C2—N3	1.386 (4)	C4—C5	1.451 (5)
N21—C21	1.456 (4)	C5—N5	1.346 (5)
N21—H21	0.8800	C5—C6	1.444 (5)
C21—C22	1.524 (5)	N5—O5	1.289 (4)
C21—H21A	0.9900	C6—N6	1.321 (4)
C21—H21B	0.9900	N6—H6A	0.8800
C22—O21	1.238 (4)	N6—H6B	0.8800
C22—N22	1.334 (5)	O1—H1A	0.8999
N22—C23	1.455 (4)	O1—H1B	0.9000
N22—H22	0.8800	O2—H2A	0.9000
C23—C24	1.525 (5)	O2—H2B	0.9000
C23—H2C	0.9900
O21—Ba1—O21^iii	127.40 (10)	N22—C22—C21	118.4 (3)
O21—Ba1—O1	149.72 (8)	C22—O21—Ba1	143.1 (2)
O21^iii—Ba1—O1	70.63 (8)	C22—N22—C23	122.4 (3)
O21—Ba1—O1^iii	70.63 (8)	C22—N22—H22	118.8
O21^iii—Ba1—O1^iii	149.72 (8)	C23—N22—H22	118.8
O1—Ba1—O1^iii	106.22 (12)	N22—C23—C24	114.5 (3)
O21—Ba1—O2	70.32 (8)	N22—C23—H2C	108.6
O21^iii—Ba1—O2	69.98 (8)	C24—C23—H2C	108.6
O1—Ba1—O2	137.89 (8)	N22—C23—H2D	108.6
O1^iii—Ba1—O2	100.26 (8)	C24—C23—H2D	108.6
O21—Ba1—O2^iii	69.98 (8)	H2C—C23—H2D	107.6
O21^iii—Ba1—O2^iii	70.32 (8)	O23—C24—O22	125.4 (3)
O1—Ba1—O2^iii	100.26 (8)	O23—C24—C23	115.9 (3)
O1^iii—Ba1—O2^iii	137.89 (8)	O22—C24—C23	118.7 (3)
O2—Ba1—O2^iii	79.95 (11)	C24—O23—Ba1^iv	113.9 (2)
O21—Ba1—O23^i	72.53 (7)	C2—N3—C4	120.7 (3)
O21^iii—Ba1—O23^i	134.92 (7)	C2—N3—C3	121.1 (3)
O1—Ba1—O23^i	78.14 (8)	C4—N3—C3	118.2 (3)
O1^iii—Ba1—O23^i	69.85 (8)	N3—C3—H3A	109.5
O2—Ba1—O23^i	142.72 (8)	N3—C3—H3B	109.5
O2^iii—Ba1—O23^i	84.64 (8)	H3A—C3—H3B	109.5
O21—Ba1—O23^ii	134.92 (7)	N3—C3—H3C	109.5
O21^iii—Ba1—O23^ii	72.53 (7)	H3A—C3—H3C	109.5
O1—Ba1—O23^ii	69.85 (8)	H3B—C3—H3C	109.5
O1^iii—Ba1—O23^ii	78.14 (8)	O4—C4—N3	120.0 (3)
O2—Ba1—O23^ii	84.64 (8)	O4—C4—C5	123.7 (3)
O2^iii—Ba1—O23^ii	142.72 (8)	N3—C4—C5	116.3 (3)
O23^i—Ba1—O23^ii	125.46 (10)	N5—C5—C6	127.1 (3)
C2—N1—C6	118.2 (3)	N5—C5—C4	115.0 (3)
N21—C2—N1	117.7 (3)	C6—C5—C4	117.8 (3)
N21—C2—N3	118.1 (3)	O5—N5—C5	117.8 (3)
N1—C2—N3	124.2 (3)	N6—C6—N1	118.1 (3)
C2—N21—C21	121.8 (3)	N6—C6—C5	119.1 (3)
C2—N21—H21	119.1	N1—C6—C5	122.7 (3)
C21—N21—H21	119.1	C6—N6—H6A	120.0
N21—C21—C22	117.1 (3)	C6—N6—H6B	120.0
N21—C21—H21A	108.0	H6A—N6—H6B	120.0
C22—C21—H21A	108.0	Ba1—O1—H1A	124.1
N21—C21—H21B	108.0	Ba1—O1—H1B	136.6
C22—C21—H21B	108.0	H1A—O1—H1B	99.3
H21A—C21—H21B	107.3	Ba1—O2—H2A	137.2
O21—C22—N22	123.5 (3)	Ba1—O2—H2B	87.9
O21—C22—C21	118.1 (3)	H2A—O2—H2B	108.8
C6—N1—C2—N21	−177.2 (3)	C23—C24—O23—Ba1^iv	178.8 (2)
C6—N1—C2—N3	1.0 (5)	N21—C2—N3—C4	179.1 (3)
N1—C2—N21—C21	−5.0 (5)	N1—C2—N3—C4	1.0 (5)
N3—C2—N21—C21	176.8 (3)	N21—C2—N3—C3	−1.1 (5)
C2—N21—C21—C22	80.5 (4)	N1—C2—N3—C3	−179.2 (3)
N21—C21—C22—O21	179.6 (3)	C2—N3—C4—O4	178.2 (3)
N21—C21—C22—N22	−0.8 (5)	C3—N3—C4—O4	−1.7 (5)
N22—C22—O21—Ba1	106.5 (4)	C2—N3—C4—C5	−2.9 (5)
C21—C22—O21—Ba1	−73.9 (5)	C3—N3—C4—C5	177.3 (3)
O21^iii—Ba1—O21—C22	−1.3 (4)	O4—C4—C5—N5	5.6 (5)
O1—Ba1—O21—C22	117.5 (4)	N3—C4—C5—N5	−173.3 (3)
O1^iii—Ba1—O21—C22	−153.3 (4)	O4—C4—C5—C6	−178.1 (3)
O2—Ba1—O21—C22	−44.3 (4)	N3—C4—C5—C6	3.0 (5)
O2^iii—Ba1—O21—C22	41.9 (4)	C6—C5—N5—O5	5.2 (5)
O23^i—Ba1—O21—C22	132.5 (4)	C4—C5—N5—O5	−178.9 (3)
O23^ii—Ba1—O21—C22	−104.5 (4)	C2—N1—C6—N6	179.1 (3)
O21—C22—N22—C23	−0.3 (5)	C2—N1—C6—C5	−0.8 (5)
C21—C22—N22—C23	−179.9 (3)	N5—C5—C6—N6	−5.3 (5)
C22—N22—C23—C24	−110.0 (4)	C4—C5—C6—N6	178.9 (3)
N22—C23—C24—O23	−167.1 (3)	N5—C5—C6—N1	174.5 (3)
N22—C23—C24—O22	13.8 (5)	C4—C5—C6—N1	−1.2 (5)
O22—C24—O23—Ba1^iv	−2.2 (4)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N21—H21···O23^v	0.88	2.05	2.827 (4)	146
N22—H22···N5^vi	0.88	2.27	3.077 (4)	152
N6—H6A···O4^vii	0.88	1.97	2.779 (4)	151
N6—H6B···O5	0.88	1.94	2.597 (4)	131
O1—H1A···O5^viii	0.90	1.94	2.839 (4)	175
O1—H1B···O22^ix	0.90	1.97	2.814 (4)	156
O2—H2A···O22	0.90	1.95	2.826 (4)	165
O2—H2B···O22^ii	0.90	1.90	2.779 (4)	164

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

(VIII)

Crystal data

C20H36CaN10O12·C20H38CaN10O13·3.123(H2O)	F(000) = 1450
Mr = 1371.37	Dx = 1.467 Mg m^−3
Monoclinic, P21	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2yb	Cell parameters from 14077 reflections
a = 7.5557 (3) Å	θ = 2.0–29.2°
b = 13.9726 (6) Å	µ = 0.28 mm^−1
c = 29.4179 (12) Å	T = 120 K
β = 91.803 (2)°	Plate, pink
V = 3104.2 (2) Å^3	0.05 × 0.04 × 0.03 mm
Z = 2

Data collection

Kappa-CCD diffractometer	14077 independent reflections
Radiation source: fine-focus sealed X-ray tube	13181 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.027
ϕ scans, and ω scans with κ offsets	θmax = 29.2°, θmin = 2.0°
Absorption correction: multi-scan DENZO-SMN (Otwinowski & Minor, 1997)	h = −10→7
Tmin = 0.967, Tmax = 0.992	k = −18→17
21417 measured reflections	l = −40→41

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.037	H-atom parameters constrained
wR(F^2) = 0.085	w = 1/[σ^2(Fo^2) + (0.0407P)^2 + 0.4491P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.003
14077 reflections	Δρmax = 0.40 e Å^−3
888 parameters	Δρmin = −0.39 e Å^−3
48 restraints	Absolute structure: Flack (1983), 5320 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.085 (17)

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Ca1	0.26363 (5)	0.88390 (3)	0.653031 (13)	0.01253 (8)
N11	−0.1461 (2)	1.21782 (12)	0.55044 (6)	0.0157 (3)
C12	−0.2791 (2)	1.20094 (14)	0.57804 (7)	0.0136 (4)
N12	−0.2415 (2)	1.17440 (13)	0.62066 (6)	0.0169 (3)
C121	−0.0589 (3)	1.15611 (15)	0.63785 (7)	0.0178 (4)
C122	−0.0577 (3)	1.06226 (15)	0.66547 (7)	0.0161 (4)
C123	0.0256 (5)	1.2376 (3)	0.66582 (12)	0.0168 (7)	0.722 (7)
C124	0.0238 (8)	1.3316 (5)	0.6396 (2)	0.0239 (12)	0.722 (7)
C125	−0.0656 (5)	1.2483 (3)	0.71088 (11)	0.0308 (9)	0.722 (7)
C126	−0.0370 (14)	1.2422 (6)	0.6740 (3)	0.017 (2)	0.278 (7)
C127	−0.011 (2)	1.3392 (16)	0.6477 (7)	0.025 (3)	0.278 (7)
C128	0.1275 (11)	1.2282 (6)	0.7058 (3)	0.025 (2)	0.278 (7)
O121	0.0895 (2)	1.02203 (11)	0.67081 (5)	0.0211 (3)
O122	−0.2018 (2)	1.03584 (12)	0.68134 (6)	0.0233 (3)
N13	−0.4563 (2)	1.21158 (13)	0.56520 (6)	0.0154 (3)
C13	−0.5961 (3)	1.19186 (16)	0.59783 (8)	0.0203 (4)
C14	−0.5073 (3)	1.24162 (15)	0.52156 (7)	0.0160 (4)
O14	−0.66550 (19)	1.25574 (12)	0.51112 (5)	0.0217 (3)
C15	−0.3638 (2)	1.25345 (15)	0.48993 (7)	0.0147 (4)
N15	−0.4174 (2)	1.27885 (13)	0.44739 (6)	0.0179 (3)
O15	−0.29608 (19)	1.28768 (11)	0.41827 (5)	0.0197 (3)
C16	−0.1837 (2)	1.24100 (14)	0.50701 (7)	0.0139 (4)
N16	−0.0475 (2)	1.25478 (13)	0.48041 (6)	0.0164 (3)
N21	0.6536 (2)	0.55117 (12)	0.55712 (6)	0.0153 (3)
N22	0.7563 (2)	0.59354 (13)	0.62831 (6)	0.0150 (3)
C22	0.7897 (3)	0.56806 (14)	0.58550 (7)	0.0149 (4)
C221	0.5766 (2)	0.61530 (14)	0.64328 (7)	0.0137 (4)
C222	0.5859 (3)	0.70665 (14)	0.67298 (6)	0.0141 (4)
C223	0.4956 (3)	0.53136 (15)	0.66992 (7)	0.0172 (4)
C224	0.4783 (3)	0.44063 (16)	0.64099 (8)	0.0219 (4)
C225	0.5982 (3)	0.50783 (17)	0.71403 (8)	0.0258 (5)
O221	0.44489 (19)	0.75123 (11)	0.67765 (5)	0.0194 (3)
O222	0.73560 (19)	0.72704 (11)	0.69154 (5)	0.0183 (3)
N23	0.9658 (2)	0.56010 (12)	0.57432 (6)	0.0146 (3)
C23	1.1076 (3)	0.58315 (16)	0.60790 (8)	0.0193 (4)
C24	1.0125 (3)	0.53036 (15)	0.53056 (7)	0.0163 (4)
O24	1.17004 (19)	0.51910 (12)	0.52193 (6)	0.0233 (3)
C25	0.8660 (2)	0.51559 (15)	0.49834 (7)	0.0161 (4)
N25	0.9141 (2)	0.48840 (13)	0.45655 (6)	0.0188 (4)
O25	0.7915 (2)	0.47627 (12)	0.42620 (5)	0.0226 (3)
C26	0.6865 (2)	0.52693 (14)	0.51398 (7)	0.0145 (4)
N26	0.5480 (2)	0.51160 (13)	0.48640 (6)	0.0178 (3)
Ca2	0.78157 (5)	0.86695 (3)	0.820057 (12)	0.01109 (7)
N31	0.7190 (2)	1.22780 (13)	0.95151 (6)	0.0179 (3)
C32	0.8649 (3)	1.21763 (15)	0.92771 (7)	0.0156 (4)
N32	0.8498 (2)	1.19927 (13)	0.88329 (6)	0.0173 (3)
C321	0.6784 (3)	1.19319 (15)	0.85847 (7)	0.0167 (4)
C322	0.6297 (3)	1.08855 (15)	0.84779 (7)	0.0152 (4)
C323	0.6916 (4)	1.2510 (2)	0.81299 (10)	0.0227 (6)	0.880 (6)
C324	0.6972 (4)	1.3575 (2)	0.82467 (15)	0.0390 (9)	0.880 (6)
C325	0.5386 (4)	1.2272 (2)	0.77956 (10)	0.0295 (7)	0.880 (6)
C32A	0.643 (3)	1.2612 (13)	0.8275 (7)	0.025 (4)	0.120 (6)
C32B	0.774 (3)	1.2525 (14)	0.7895 (6)	0.024 (4)	0.120 (6)
C32C	0.648 (4)	1.3622 (14)	0.8473 (8)	0.034 (5)	0.120 (6)
O321	0.74986 (19)	1.03343 (11)	0.83569 (5)	0.0198 (3)
O322	0.46720 (19)	1.06669 (11)	0.85089 (5)	0.0214 (3)
N33	1.0354 (2)	1.22739 (14)	0.94638 (6)	0.0175 (4)
C33	1.1919 (3)	1.2184 (2)	0.91774 (8)	0.0317 (6)
C34	1.0645 (3)	1.24323 (15)	0.99284 (7)	0.0162 (4)
O34	1.21688 (19)	1.24885 (13)	1.00899 (5)	0.0237 (3)
C35	0.9070 (2)	1.25140 (15)	1.01965 (7)	0.0156 (4)
N35	0.9398 (2)	1.26735 (13)	1.06417 (6)	0.0173 (3)
O35	0.80618 (19)	1.27491 (11)	1.09026 (5)	0.0200 (3)
C36	0.7353 (3)	1.24353 (16)	0.99640 (7)	0.0170 (4)
N36	0.5903 (2)	1.25141 (16)	1.02009 (6)	0.0235 (4)
N41	1.1027 (2)	0.53570 (13)	0.92233 (6)	0.0158 (3)
C42	0.9573 (3)	0.55970 (14)	0.89859 (7)	0.0147 (4)
N42	0.9723 (2)	0.58970 (13)	0.85558 (6)	0.0143 (3)
C421	1.1463 (2)	0.60741 (14)	0.83639 (7)	0.0128 (4)
C422	1.1431 (2)	0.70584 (14)	0.81311 (6)	0.0117 (3)
C423	1.1983 (3)	0.52945 (16)	0.80203 (8)	0.0211 (4)
C424	1.0787 (4)	0.53032 (19)	0.75909 (8)	0.0311 (5)
C425	1.2027 (3)	0.43049 (17)	0.82423 (10)	0.0315 (6)
O421	0.99987 (18)	0.75030 (11)	0.80987 (5)	0.0158 (3)
O422	1.28779 (17)	0.73306 (11)	0.79682 (5)	0.0172 (3)
N43	0.7868 (2)	0.55310 (13)	0.91490 (6)	0.0161 (3)
C43	0.6305 (3)	0.58025 (17)	0.88629 (7)	0.0199 (4)
C44	0.7595 (3)	0.52354 (15)	0.95983 (7)	0.0170 (4)
O44	0.60858 (19)	0.51259 (13)	0.97294 (5)	0.0260 (4)
C45	0.9191 (2)	0.50926 (15)	0.98794 (7)	0.0164 (4)
N45	0.8889 (2)	0.49749 (14)	1.03247 (6)	0.0201 (4)
O45	1.0243 (2)	0.49013 (13)	1.05954 (5)	0.0243 (3)
C46	1.0891 (2)	0.51441 (15)	0.96673 (7)	0.0150 (4)
N46	1.2379 (2)	0.49987 (14)	0.99072 (6)	0.0205 (4)
O1	0.1356 (2)	0.81358 (13)	0.71722 (5)	0.0258 (4)
O2	0.4045 (2)	0.98115 (12)	0.71621 (5)	0.0256 (3)
O3	0.53083 (19)	0.95519 (12)	0.62691 (5)	0.0210 (3)
O4	−0.02268 (19)	0.81439 (11)	0.62902 (5)	0.0188 (3)
O5	0.70706 (19)	0.82060 (11)	0.89450 (5)	0.0186 (3)
O6	0.46995 (18)	0.90155 (11)	0.80506 (5)	0.0179 (3)
O7	1.05569 (18)	0.92594 (11)	0.85617 (5)	0.0161 (3)
O8	0.80439 (18)	0.89036 (10)	0.74071 (4)	0.0158 (3)
O9	0.64609 (18)	0.71165 (11)	0.79250 (5)	0.0174 (3)
O10	−0.75757 (18)	1.39181 (12)	0.43758 (5)	0.0201 (3)
O11	0.4993 (2)	0.95912 (12)	0.93242 (5)	0.0249 (3)
O12	1.1144 (2)	1.12407 (13)	0.81881 (6)	0.0300 (4)
O1S	0.503 (2)	1.1815 (14)	0.6986 (6)	0.047 (7)*	0.123 (8)
H12	−0.3290	1.1674	0.6394	0.020*
H121	0.0159	1.1456	0.6109	0.021*
H123	0.1520	1.2202	0.6726	0.020*	0.722 (7)
H12A	0.0975	1.3254	0.6129	0.036*	0.722 (7)
H12B	0.0707	1.3829	0.6592	0.036*	0.722 (7)
H12C	−0.0980	1.3470	0.6297	0.036*	0.722 (7)
H12D	−0.0089	1.2998	0.7286	0.046*	0.722 (7)
H12E	−0.0558	1.1881	0.7279	0.046*	0.722 (7)
H12F	−0.1908	1.2637	0.7052	0.046*	0.722 (7)
H126	−0.1454	1.2463	0.6926	0.020*	0.278 (7)
H12G	−0.0051	1.3263	0.6150	0.037*	0.278 (7)
H12H	0.0994	1.3698	0.6585	0.037*	0.278 (7)
H12I	−0.1108	1.3820	0.6532	0.037*	0.278 (7)
H12J	0.2255	1.2034	0.6882	0.037*	0.278 (7)
H12K	0.0999	1.1825	0.7298	0.037*	0.278 (7)
H12L	0.1616	1.2897	0.7194	0.037*	0.278 (7)
H13A	−0.5902	1.1245	0.6071	0.030*
H13B	−0.7122	1.2050	0.5834	0.030*
H13C	−0.5787	1.2329	0.6246	0.030*
H16A	0.0614	1.2486	0.4915	0.020*
H16B	−0.0660	1.2701	0.4516	0.020*
H22	0.8453	0.5974	0.6483	0.018*
H221	0.4991	0.6285	0.6158	0.016*
H223	0.3735	0.5509	0.6782	0.021*
H22A	0.5964	0.4172	0.6339	0.033*
H22B	0.4118	0.4552	0.6127	0.033*
H22C	0.4154	0.3914	0.6579	0.033*
H22D	0.5383	0.4560	0.7299	0.039*
H22E	0.6037	0.5647	0.7335	0.039*
H22F	0.7186	0.4877	0.7070	0.039*
H23A	1.0945	0.6495	0.6180	0.029*
H23B	1.2229	0.5752	0.5940	0.029*
H23C	1.0999	0.5401	0.6341	0.029*
H26A	0.4402	0.5174	0.4966	0.021*
H26B	0.5635	0.4956	0.4579	0.021*
H32	0.9470	1.1904	0.8681	0.021*
H321	0.5846	1.2222	0.8773	0.020*
H323	0.8052	1.2335	0.7985	0.027*	0.880 (6)
H32A	0.7363	1.3938	0.7983	0.058*	0.880 (6)
H32B	0.7802	1.3680	0.8505	0.058*	0.880 (6)
H32C	0.5788	1.3790	0.8327	0.058*	0.880 (6)
H32D	0.5502	1.1610	0.7691	0.044*	0.880 (6)
H32E	0.5418	1.2706	0.7534	0.044*	0.880 (6)
H32F	0.4259	1.2349	0.7947	0.044*	0.880 (6)
H32G	0.5215	1.2495	0.8142	0.030*	0.120 (6)
H32H	0.7627	1.1893	0.7752	0.037*	0.120 (6)
H32I	0.8950	1.2605	0.8020	0.037*	0.120 (6)
H32J	0.7495	1.3022	0.7666	0.037*	0.120 (6)
H32K	0.6416	1.4090	0.8225	0.052*	0.120 (6)
H32L	0.7591	1.3712	0.8650	0.052*	0.120 (6)
H32M	0.5477	1.3712	0.8671	0.052*	0.120 (6)
H33A	1.2102	1.1509	0.9101	0.048*
H33B	1.2967	1.2429	0.9344	0.048*
H33C	1.1725	1.2554	0.8897	0.048*
H36A	0.4855	1.2463	1.0064	0.028*
H36B	0.5985	1.2617	1.0496	0.028*
H42	0.8760	0.5990	0.8385	0.017*
H421	1.2373	0.6087	0.8618	0.015*
H423	1.3212	0.5441	0.7925	0.025*
H42A	0.9570	0.5150	0.7671	0.047*
H42B	1.1208	0.4826	0.7375	0.047*
H42C	1.0816	0.5939	0.7451	0.047*
H42D	1.0826	0.4121	0.8324	0.047*
H42E	1.2794	0.4323	0.8517	0.047*
H42F	1.2489	0.3836	0.8028	0.047*
H43A	0.6269	0.6500	0.8829	0.030*
H43B	0.5226	0.5584	0.9008	0.030*
H43C	0.6384	0.5504	0.8563	0.030*
H46A	1.3406	0.5043	0.9775	0.025*
H46B	1.2342	0.4858	1.0198	0.025*
H1A	0.2121	0.7958	0.7373	0.031*
H1B	0.0501	0.8406	0.7303	0.031*
H2A	0.3097	1.0117	0.7213	0.031*
H2B	0.4455	0.9585	0.7412	0.031*
H3A	0.5950	0.9357	0.6056	0.025*
H3B	0.5971	0.9682	0.6500	0.025*
H4A	−0.0852	0.7931	0.6503	0.023*
H4B	−0.0895	0.8426	0.6095	0.023*
H5A	0.6338	0.8571	0.9073	0.022*
H5B	0.7917	0.8082	0.9133	0.022*
H6A	0.4454	0.9506	0.8207	0.021*
H6B	0.3914	0.8591	0.8090	0.021*
H7A	1.0204	0.9606	0.8779	0.019*
H7B	1.1246	0.8830	0.8670	0.019*
H8A	0.7610	0.8440	0.7253	0.019*
H8B	0.7974	0.9414	0.7250	0.019*
H9A	0.5207	0.7107	0.7938	0.021*
H9B	0.6869	0.7184	0.7625	0.021*
H10A	−0.6983	1.3517	0.4560	0.024*
H10B	−0.8063	1.4363	0.4548	0.024*
H11A	0.4597	0.9909	0.9079	0.030*
H11B	0.4167	0.9689	0.9528	0.030*
H12M	1.0524	1.0702	0.8208	0.036*
H12N	1.2288	1.1094	0.8219	0.036*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ca1	0.00854 (15)	0.01470 (19)	0.01428 (17)	0.00022 (14)	−0.00090 (13)	−0.00014 (14)
N11	0.0109 (7)	0.0170 (9)	0.0191 (8)	0.0019 (6)	0.0000 (6)	0.0032 (6)
C12	0.0083 (8)	0.0122 (9)	0.0204 (10)	0.0004 (7)	−0.0002 (7)	0.0009 (7)
N12	0.0113 (8)	0.0189 (9)	0.0205 (9)	0.0021 (7)	0.0019 (7)	0.0050 (7)
C121	0.0143 (9)	0.0175 (10)	0.0211 (10)	−0.0015 (8)	−0.0057 (8)	0.0059 (8)
C122	0.0195 (9)	0.0133 (9)	0.0152 (9)	−0.0015 (8)	−0.0048 (8)	0.0001 (7)
C123	0.0097 (16)	0.0172 (15)	0.0236 (16)	−0.0050 (13)	0.0015 (14)	0.0041 (12)
C124	0.023 (3)	0.0150 (19)	0.033 (3)	−0.0015 (18)	−0.0007 (19)	0.0029 (18)
C125	0.041 (2)	0.0236 (17)	0.0283 (18)	−0.0066 (15)	0.0097 (15)	−0.0041 (13)
C126	0.009 (3)	0.019 (3)	0.022 (4)	−0.007 (3)	0.002 (3)	0.001 (3)
C127	0.028 (5)	0.022 (4)	0.024 (5)	−0.003 (4)	−0.003 (4)	0.001 (3)
C128	0.025 (3)	0.025 (4)	0.023 (3)	−0.003 (3)	−0.004 (2)	−0.003 (3)
O121	0.0212 (7)	0.0169 (8)	0.0250 (8)	0.0064 (6)	−0.0030 (6)	0.0011 (6)
O122	0.0162 (7)	0.0239 (8)	0.0295 (8)	−0.0046 (6)	−0.0045 (6)	0.0113 (6)
N13	0.0070 (7)	0.0177 (9)	0.0215 (8)	0.0001 (6)	0.0022 (6)	0.0023 (6)
C13	0.0101 (9)	0.0245 (11)	0.0267 (11)	−0.0014 (8)	0.0075 (8)	0.0021 (8)
C14	0.0096 (8)	0.0140 (9)	0.0242 (10)	0.0005 (7)	−0.0005 (7)	0.0016 (7)
O14	0.0081 (6)	0.0273 (9)	0.0295 (8)	0.0028 (6)	−0.0012 (6)	0.0033 (7)
C15	0.0086 (8)	0.0144 (9)	0.0210 (10)	0.0022 (7)	−0.0008 (7)	0.0021 (7)
N15	0.0155 (8)	0.0166 (9)	0.0214 (9)	0.0001 (7)	−0.0016 (7)	0.0030 (7)
O15	0.0162 (7)	0.0227 (8)	0.0201 (7)	0.0008 (6)	−0.0002 (6)	0.0053 (6)
C16	0.0092 (8)	0.0123 (9)	0.0200 (9)	0.0010 (7)	0.0002 (7)	0.0013 (7)
N16	0.0103 (7)	0.0197 (9)	0.0190 (8)	0.0021 (6)	−0.0007 (6)	0.0059 (7)
N21	0.0095 (7)	0.0164 (8)	0.0198 (8)	0.0013 (6)	−0.0024 (6)	−0.0044 (6)
N22	0.0062 (7)	0.0188 (9)	0.0197 (9)	0.0012 (6)	−0.0052 (6)	−0.0051 (6)
C22	0.0092 (8)	0.0128 (9)	0.0228 (10)	0.0008 (7)	−0.0007 (7)	−0.0022 (7)
C221	0.0078 (8)	0.0150 (9)	0.0181 (9)	0.0011 (7)	−0.0030 (7)	−0.0015 (7)
C222	0.0134 (8)	0.0143 (9)	0.0144 (9)	−0.0001 (7)	−0.0011 (7)	0.0014 (7)
C223	0.0121 (8)	0.0140 (9)	0.0255 (11)	−0.0021 (7)	0.0005 (8)	−0.0003 (8)
C224	0.0179 (10)	0.0164 (10)	0.0311 (12)	−0.0036 (8)	−0.0035 (9)	−0.0032 (8)
C225	0.0298 (12)	0.0216 (11)	0.0255 (11)	−0.0036 (9)	−0.0078 (9)	0.0032 (9)
O221	0.0160 (7)	0.0192 (8)	0.0230 (7)	0.0063 (6)	0.0008 (6)	−0.0010 (6)
O222	0.0141 (6)	0.0195 (8)	0.0212 (7)	−0.0030 (6)	−0.0012 (6)	−0.0051 (6)
N23	0.0068 (7)	0.0150 (8)	0.0218 (9)	−0.0003 (6)	−0.0021 (6)	−0.0015 (6)
C23	0.0072 (8)	0.0224 (11)	0.0280 (11)	−0.0009 (8)	−0.0055 (8)	−0.0001 (8)
C24	0.0114 (8)	0.0134 (9)	0.0242 (10)	0.0017 (7)	0.0012 (8)	−0.0011 (7)
O24	0.0087 (6)	0.0271 (9)	0.0343 (9)	0.0022 (6)	0.0039 (6)	−0.0044 (7)
C25	0.0105 (8)	0.0135 (9)	0.0244 (10)	0.0017 (7)	0.0023 (8)	−0.0039 (7)
N25	0.0170 (8)	0.0164 (9)	0.0230 (9)	−0.0005 (7)	0.0022 (7)	−0.0038 (7)
O25	0.0209 (7)	0.0248 (8)	0.0221 (8)	0.0007 (6)	0.0006 (6)	−0.0067 (6)
C26	0.0104 (8)	0.0127 (9)	0.0202 (10)	0.0003 (7)	−0.0002 (7)	−0.0022 (7)
N26	0.0117 (7)	0.0226 (9)	0.0191 (8)	0.0008 (7)	−0.0002 (6)	−0.0066 (7)
Ca2	0.00868 (15)	0.01179 (18)	0.01270 (16)	0.00082 (13)	−0.00140 (13)	−0.00084 (13)
N31	0.0104 (7)	0.0215 (9)	0.0215 (9)	0.0005 (6)	−0.0036 (6)	−0.0047 (7)
C32	0.0112 (8)	0.0151 (10)	0.0200 (10)	−0.0020 (7)	−0.0050 (7)	−0.0017 (7)
N32	0.0093 (7)	0.0205 (9)	0.0218 (9)	0.0023 (6)	−0.0026 (6)	−0.0047 (7)
C321	0.0120 (9)	0.0157 (10)	0.0221 (10)	0.0006 (7)	−0.0062 (8)	−0.0051 (7)
C322	0.0147 (9)	0.0155 (9)	0.0153 (9)	0.0007 (7)	−0.0036 (7)	0.0006 (7)
C323	0.0184 (13)	0.0229 (14)	0.0261 (15)	−0.0040 (10)	−0.0100 (11)	0.0089 (11)
C324	0.0301 (16)	0.0192 (15)	0.066 (2)	−0.0074 (12)	−0.0155 (16)	0.0082 (15)
C325	0.0282 (14)	0.0287 (15)	0.0310 (15)	−0.0049 (11)	−0.0115 (11)	0.0098 (11)
C32A	0.023 (6)	0.027 (6)	0.025 (6)	0.000 (5)	−0.001 (4)	0.003 (4)
C32B	0.028 (6)	0.027 (6)	0.019 (5)	0.001 (4)	−0.003 (4)	0.004 (4)
C32C	0.039 (7)	0.029 (6)	0.035 (6)	0.003 (4)	0.000 (5)	−0.001 (4)
O321	0.0147 (7)	0.0168 (7)	0.0276 (8)	0.0024 (6)	−0.0029 (6)	−0.0043 (6)
O322	0.0129 (7)	0.0215 (8)	0.0297 (8)	−0.0004 (6)	0.0003 (6)	−0.0008 (6)
N33	0.0070 (7)	0.0260 (10)	0.0196 (8)	−0.0002 (7)	−0.0007 (6)	−0.0025 (7)
C33	0.0098 (9)	0.0624 (18)	0.0231 (11)	−0.0021 (10)	0.0016 (8)	−0.0071 (11)
C34	0.0112 (8)	0.0151 (9)	0.0222 (10)	−0.0003 (7)	−0.0033 (7)	−0.0034 (8)
O34	0.0089 (6)	0.0367 (9)	0.0254 (8)	−0.0017 (6)	−0.0032 (6)	−0.0052 (7)
C35	0.0089 (8)	0.0170 (10)	0.0204 (10)	0.0003 (7)	−0.0038 (7)	−0.0020 (7)
N35	0.0109 (7)	0.0209 (9)	0.0199 (8)	−0.0002 (7)	−0.0028 (6)	−0.0016 (7)
O35	0.0137 (7)	0.0256 (8)	0.0208 (7)	0.0001 (6)	−0.0003 (6)	−0.0026 (6)
C36	0.0096 (8)	0.0200 (10)	0.0210 (10)	−0.0013 (7)	−0.0048 (7)	−0.0033 (8)
N36	0.0088 (7)	0.0408 (12)	0.0207 (9)	−0.0005 (8)	−0.0041 (7)	−0.0072 (8)
N41	0.0100 (7)	0.0200 (9)	0.0175 (8)	0.0004 (6)	−0.0007 (6)	0.0057 (6)
C42	0.0121 (8)	0.0137 (9)	0.0183 (9)	−0.0022 (7)	0.0013 (7)	0.0026 (7)
N42	0.0069 (7)	0.0194 (9)	0.0165 (8)	−0.0008 (6)	−0.0015 (6)	0.0034 (6)
C421	0.0075 (8)	0.0147 (9)	0.0163 (9)	−0.0004 (7)	0.0001 (7)	0.0021 (7)
C422	0.0099 (8)	0.0138 (9)	0.0113 (8)	−0.0003 (7)	−0.0027 (7)	−0.0011 (7)
C423	0.0166 (9)	0.0166 (10)	0.0303 (11)	0.0021 (8)	0.0063 (9)	−0.0014 (8)
C424	0.0382 (13)	0.0263 (13)	0.0285 (12)	−0.0019 (11)	−0.0027 (11)	−0.0096 (10)
C425	0.0261 (12)	0.0169 (12)	0.0516 (16)	0.0050 (9)	0.0052 (11)	0.0011 (10)
O421	0.0121 (6)	0.0172 (7)	0.0179 (7)	0.0036 (5)	−0.0010 (5)	0.0010 (5)
O422	0.0089 (6)	0.0207 (8)	0.0220 (7)	−0.0019 (5)	0.0003 (5)	0.0047 (6)
N43	0.0076 (7)	0.0205 (9)	0.0202 (8)	−0.0002 (6)	−0.0009 (6)	0.0056 (7)
C43	0.0098 (9)	0.0265 (11)	0.0232 (11)	0.0008 (8)	−0.0014 (8)	0.0095 (8)
C44	0.0111 (8)	0.0200 (10)	0.0199 (10)	−0.0016 (8)	0.0009 (7)	0.0052 (8)
O44	0.0110 (7)	0.0409 (10)	0.0263 (8)	−0.0016 (7)	0.0033 (6)	0.0116 (7)
C45	0.0098 (8)	0.0198 (10)	0.0197 (10)	−0.0016 (7)	0.0014 (7)	0.0055 (7)
N45	0.0168 (8)	0.0234 (10)	0.0202 (9)	0.0004 (7)	0.0007 (7)	0.0074 (7)
O45	0.0184 (7)	0.0344 (10)	0.0199 (8)	−0.0001 (7)	−0.0023 (6)	0.0084 (7)
C46	0.0106 (8)	0.0159 (10)	0.0187 (10)	−0.0004 (7)	0.0016 (7)	0.0034 (7)
N46	0.0091 (7)	0.0317 (11)	0.0208 (9)	−0.0017 (7)	0.0004 (6)	0.0095 (8)
O1	0.0136 (7)	0.0445 (10)	0.0194 (8)	0.0077 (7)	0.0023 (6)	0.0124 (7)
O2	0.0222 (8)	0.0314 (9)	0.0227 (8)	0.0024 (7)	−0.0062 (6)	−0.0032 (7)
O3	0.0135 (7)	0.0272 (8)	0.0223 (8)	−0.0037 (6)	0.0004 (6)	−0.0019 (6)
O4	0.0137 (7)	0.0230 (8)	0.0198 (7)	−0.0025 (6)	−0.0007 (6)	0.0024 (6)
O5	0.0156 (7)	0.0238 (8)	0.0161 (7)	0.0024 (6)	−0.0024 (6)	0.0006 (6)
O6	0.0118 (6)	0.0169 (7)	0.0249 (7)	−0.0021 (5)	−0.0011 (5)	−0.0037 (6)
O7	0.0121 (6)	0.0186 (7)	0.0175 (7)	0.0018 (5)	−0.0016 (5)	−0.0033 (5)
O8	0.0184 (6)	0.0140 (7)	0.0150 (6)	−0.0018 (6)	−0.0008 (5)	0.0033 (5)
O9	0.0124 (6)	0.0192 (7)	0.0204 (7)	−0.0017 (6)	0.0002 (5)	−0.0024 (6)
O10	0.0123 (6)	0.0266 (8)	0.0212 (7)	0.0048 (6)	0.0000 (5)	−0.0014 (6)
O11	0.0198 (7)	0.0339 (9)	0.0213 (8)	0.0052 (7)	0.0056 (6)	0.0005 (6)
O12	0.0188 (8)	0.0315 (10)	0.0398 (10)	−0.0024 (7)	0.0023 (7)	0.0036 (8)

Geometric parameters (Å, º)

Ca1—O1	2.363 (2)	N32—H32	0.88
Ca1—O2	2.512 (2)	C321—C32A	1.34 (2)
Ca1—O3	2.399 (12)	C321—C322	1.538 (3)
Ca1—O4	2.455 (2)	C321—C323	1.569 (4)
Ca1—O121	2.403 (2)	C321—H321	1.00
Ca1—O221	2.403 (2)	C322—O321	1.251 (2)
Ca1—O15^i	2.510 (2)	C322—O322	1.272 (2)
Ca1—O25^ii	2.685 (2)	C323—C324	1.527 (4)
N11—C12	1.333 (2)	C323—C325	1.530 (4)
N11—C16	1.340 (3)	C323—H323	1.00
C12—N12	1.330 (3)	C324—H32A	0.98
C12—N13	1.388 (2)	C324—H32B	0.98
N12—C121	1.476 (3)	C324—H32C	0.98
N12—H12	0.88	C325—H32D	0.98
C121—C123	1.533 (4)	C325—H32E	0.98
C121—C122	1.543 (3)	C325—H32F	0.98
C121—C126	1.612 (7)	C32A—C32B	1.523 (10)
C121—H121	1.00	C32A—C32C	1.527 (10)
C122—O121	1.252 (3)	C32A—H32G	1.00
C122—O122	1.253 (2)	C32B—H32H	0.98
C123—C125	1.520 (5)	C32B—H32I	0.98
C123—C124	1.523 (8)	C32B—H32J	0.98
C123—H123	1.00	C32C—H32K	0.98
C124—H12A	0.98	C32C—H32L	0.98
C124—H12B	0.98	C32C—H32M	0.98
C124—H12C	0.98	N33—C34	1.395 (3)
C125—H12D	0.98	N33—C33	1.479 (3)
C125—H12E	0.98	C33—H33A	0.98
C125—H12F	0.98	C33—H33B	0.98
C126—C128	1.543 (13)	C33—H33C	0.98
C126—C127	1.58 (2)	C34—O34	1.234 (2)
C126—H126	1.00	C34—C35	1.453 (3)
C127—H12G	0.98	C35—N35	1.344 (3)
C127—H12H	0.98	C35—C36	1.452 (3)
C127—H12I	0.98	N35—O35	1.291 (2)
C128—H12J	0.98	C36—N36	1.321 (3)
C128—H12K	0.98	N36—H36A	0.88
C128—H12L	0.98	N36—H36B	0.88
N13—C14	1.393 (3)	N41—C42	1.326 (3)
N13—C13	1.475 (2)	N41—C46	1.347 (3)
C13—H13A	0.98	C42—N42	1.341 (2)
C13—H13B	0.98	C42—N43	1.392 (2)
C13—H13C	0.98	N42—C421	1.468 (2)
C14—O14	1.241 (2)	N42—H42	0.88
C14—C15	1.460 (3)	C421—C422	1.536 (3)
C15—N15	1.351 (3)	C421—C423	1.545 (3)
C15—C16	1.446 (3)	C421—H421	1.00
N15—O15	1.280 (2)	C422—O421	1.249 (2)
C16—N16	1.326 (2)	C422—O422	1.266 (2)
N16—H16A	0.88	C423—C425	1.529 (3)
N16—H16B	0.88	C423—C424	1.530 (4)
N21—C22	1.325 (3)	C423—H423	1.00
N21—C26	1.344 (3)	C424—H42A	0.98
N22—C22	1.340 (3)	C424—H42B	0.98
N22—C221	1.472 (2)	C424—H42C	0.98
N22—H22	0.88	C425—H42D	0.98
C22—N23	1.385 (2)	C425—H42E	0.98
C221—C222	1.547 (3)	C425—H42F	0.98
C221—C223	1.547 (3)	N43—C44	1.406 (3)
C221—H221	1.00	N43—C43	1.478 (3)
C222—O221	1.246 (2)	C43—H43A	0.98
C222—O222	1.273 (2)	C43—H43B	0.98
C223—C225	1.526 (3)	C43—H43C	0.98
C223—C224	1.530 (3)	C44—O44	1.225 (2)
C223—H223	1.00	C44—C45	1.455 (3)
C224—H22A	0.98	C45—N45	1.347 (3)
C224—H22B	0.98	C45—C46	1.447 (2)
C224—H22C	0.98	N45—O45	1.281 (2)
C225—H22D	0.98	C46—N46	1.324 (3)
C225—H22E	0.98	N46—H46A	0.88
C225—H22F	0.98	N46—H46B	0.88
N23—C24	1.408 (3)	O1—H1A	0.85
N23—C23	1.470 (3)	O1—H1B	0.85
C23—H23A	0.98	O2—H2A	0.85
C23—H23B	0.98	O2—H2B	0.85
C23—H23C	0.98	O3—H3A	0.85
C24—O24	1.235 (2)	O3—H3B	0.85
C24—C25	1.449 (3)	O4—H4A	0.85
C25—N25	1.347 (3)	O4—H4B	0.85
C25—C26	1.455 (3)	O5—H5A	0.85
N25—O25	1.278 (2)	O5—H5B	0.85
C26—N26	1.321 (3)	O6—H6A	0.85
N26—H26A	0.88	O6—H6B	0.85
N26—H26B	0.88	O7—H7A	0.85
Ca2—O421	2.3445 (2)	O7—H7B	0.85
Ca2—O321	2.385 (2)	O8—H8A	0.85
Ca2—O5	2.369 (2)	O8—H8B	0.85
Ca2—O6	2.430 (2)	O9—H9A	0.95
Ca2—O7	2.441 (2)	O9—H9B	0.95
Ca2—O8	2.369 (2)	O10—H10A	0.89
Ca2—O9	2.522 (2)	O10—H10B	0.89
N31—C32	1.332 (3)	O11—H11A	0.89
N31—C36	1.341 (3)	O11—H11B	0.89
C32—N32	1.333 (3)	O12—H12M	0.89
C32—N33	1.391 (2)	O12—H12N	0.89
N32—C321	1.469 (3)
O1—Ca1—O3	142.99 (6)	O421—Ca2—O7	72.53 (5)
O1—Ca1—O121	85.37 (6)	O8—Ca2—O7	107.17 (5)
O3—Ca1—O121	102.02 (6)	O5—Ca2—O7	85.01 (5)
O1—Ca1—O221	71.46 (5)	O321—Ca2—O7	71.08 (5)
O3—Ca1—O221	86.53 (5)	O6—Ca2—O7	144.66 (5)
O121—Ca1—O221	149.87 (5)	O421—Ca2—O9	68.95 (5)
O1—Ca1—O4	71.71 (6)	O8—Ca2—O9	80.99 (5)
O3—Ca1—O4	144.58 (5)	O5—Ca2—O9	87.48 (5)
O121—Ca1—O4	84.08 (5)	O321—Ca2—O9	149.20 (5)
O221—Ca1—O4	105.68 (6)	O6—Ca2—O9	74.44 (5)
O1—Ca1—O15^i	119.89 (6)	O7—Ca2—O9	139.51 (5)
O3—Ca1—O15^i	81.34 (5)	O421—Ca2—H7A	87.7
O121—Ca1—O15^i	132.90 (5)	O8—Ca2—H7A	118.3
O221—Ca1—O15^i	76.64 (5)	O5—Ca2—H7A	74.4
O4—Ca1—O15^i	69.88 (5)	O321—Ca2—H7A	59.2
O1—Ca1—O2	78.94 (6)	O6—Ca2—H7A	128.8
O3—Ca1—O2	70.80 (5)	O7—Ca2—H7A	17.4
O121—Ca1—O2	68.07 (5)	O9—Ca2—H7A	148.7
O221—Ca1—O2	88.29 (6)	O421—Ca2—H9B	64.4
O4—Ca1—O2	140.90 (5)	O8—Ca2—H9B	61.6
O15^i—Ca1—O2	149.08 (5)	O5—Ca2—H9B	107.3
O1—Ca1—O25^ii	146.87 (5)	O321—Ca2—H9B	145.7
O3—Ca1—O25^ii	68.37 (5)	O6—Ca2—H9B	78.9
O121—Ca1—O25^ii	74.45 (5)	O7—Ca2—H9B	136.1
O221—Ca1—O25^ii	134.73 (5)	O9—Ca2—H9B	20.1
O4—Ca1—O25^ii	80.17 (5)	H7A—Ca2—H9B	152.1
O15^i—Ca1—O25^ii	63.17 (5)	C32—N31—C36	118.88 (17)
O2—Ca1—O25^ii	115.64 (6)	N31—C32—N32	119.26 (18)
O1—Ca1—H2A	74.2	N31—C32—N33	123.61 (18)
O3—Ca1—H2A	82.7	N32—C32—N33	117.11 (17)
O121—Ca1—H2A	50.7	C32—N32—C321	123.03 (16)
O221—Ca1—H2A	103.1	C32—N32—H32	118.5
O4—Ca1—H2A	124.6	C321—N32—H32	118.5
O15^i—Ca1—H2A	164.1	C32A—C321—N32	116.8 (9)
O2—Ca1—H2A	18.3	C32A—C321—C322	119.7 (9)
O25^ii—Ca1—H2A	109.9	N32—C321—C322	110.97 (17)
O1—Ca1—H3B	126.5	N32—C321—C323	108.38 (17)
O3—Ca1—H3B	16.9	C322—C321—C323	109.66 (18)
O121—Ca1—H3B	99.8	C32A—C321—H321	87.7
O221—Ca1—H3B	80.1	N32—C321—H321	109.3
O4—Ca1—H3B	161.4	C322—C321—H321	109.3
O15^i—Ca1—H3B	95.0	C323—C321—H321	109.3
O2—Ca1—H3B	55.4	O321—C322—O322	125.7 (2)
O25^ii—Ca1—H3B	83.4	O321—C322—C321	118.22 (18)
H2A—Ca1—H3B	69.5	O322—C322—C321	116.03 (17)
C12—N11—C16	118.86 (17)	C324—C323—C325	111.8 (2)
N12—C12—N11	118.74 (18)	C324—C323—C321	108.2 (3)
N12—C12—N13	117.56 (16)	C325—C323—C321	111.7 (2)
N11—C12—N13	123.68 (18)	C324—C323—H323	108.4
C12—N12—C121	122.74 (16)	C325—C323—H323	108.4
C12—N12—H12	118.6	C321—C323—H323	108.4
C121—N12—H12	118.6	C321—C32A—C32B	108.9 (15)
N12—C121—C123	115.1 (2)	C321—C32A—C32C	113.3 (17)
N12—C121—C122	108.49 (16)	C32B—C32A—C32C	110.1 (12)
C123—C121—C122	110.7 (2)	C321—C32A—H32G	108.2
N12—C121—C126	99.9 (4)	C32B—C32A—H32G	108.2
C122—C121—C126	106.7 (4)	C32C—C32A—H32G	108.2
N12—C121—H121	107.4	C32A—C32B—H32H	109.5
C123—C121—H121	107.4	C32A—C32B—H32I	109.5
C122—C121—H121	107.4	H32H—C32B—H32I	109.5
C126—C121—H121	125.9	C32A—C32B—H32J	109.5
O121—C122—O122	126.9 (2)	H32H—C32B—H32J	109.5
O121—C122—C121	115.97 (17)	H32I—C32B—H32J	109.5
O122—C122—C121	117.13 (18)	C32A—C32C—H32K	109.5
C125—C123—C124	111.1 (4)	C32A—C32C—H32L	109.5
C125—C123—C121	110.4 (3)	H32K—C32C—H32L	109.5
C124—C123—C121	111.8 (4)	C32A—C32C—H32M	109.5
C125—C123—H123	107.8	H32K—C32C—H32M	109.5
C124—C123—H123	107.8	H32L—C32C—H32M	109.5
C121—C123—H123	107.8	C322—O321—Ca2	137.21 (14)
C128—C126—C127	107.2 (10)	C32—N33—C34	121.21 (16)
C128—C126—C121	111.6 (7)	C32—N33—C33	120.92 (17)
C127—C126—C121	109.2 (9)	C34—N33—C33	117.84 (17)
C128—C126—H126	109.6	N33—C33—H33A	109.5
C127—C126—H126	109.6	N33—C33—H33B	109.5
C121—C126—H126	109.6	H33A—C33—H33B	109.5
C126—C127—H12G	109.5	N33—C33—H33C	109.5
C126—C127—H12H	109.5	H33A—C33—H33C	109.5
H12G—C127—H12H	109.5	H33B—C33—H33C	109.5
C126—C127—H12I	109.5	O34—C34—N33	120.26 (17)
H12G—C127—H12I	109.5	O34—C34—C35	123.78 (18)
H12H—C127—H12I	109.5	N33—C34—C35	115.96 (17)
C126—C128—H12J	109.5	N35—C35—C36	127.32 (17)
C126—C128—H12K	109.5	N35—C35—C34	114.42 (17)
H12J—C128—H12K	109.5	C36—C35—C34	118.25 (18)
C126—C128—H12L	109.5	O35—N35—C35	117.99 (17)
H12J—C128—H12L	109.5	N36—C36—N31	118.75 (18)
H12K—C128—H12L	109.5	N36—C36—C35	119.26 (18)
C122—O121—Ca1	145.47 (15)	N31—C36—C35	121.99 (17)
C12—N13—C14	121.30 (16)	C36—N36—H36A	120.0
C12—N13—C13	120.47 (17)	C36—N36—H36B	120.0
C14—N13—C13	118.23 (17)	H36A—N36—H36B	120.0
N13—C13—H13A	109.5	C42—N41—C46	118.62 (16)
N13—C13—H13B	109.5	N41—C42—N42	118.86 (17)
H13A—C13—H13B	109.5	N41—C42—N43	124.20 (17)
N13—C13—H13C	109.5	N42—C42—N43	116.91 (18)
H13A—C13—H13C	109.5	C42—N42—C421	121.25 (17)
H13B—C13—H13C	109.5	C42—N42—H42	119.4
O14—C14—N13	120.82 (17)	C421—N42—H42	119.4
O14—C14—C15	123.59 (19)	N42—C421—C422	108.69 (15)
N13—C14—C15	115.59 (17)	N42—C421—C423	112.45 (16)
N15—C15—C16	127.25 (17)	C422—C421—C423	109.90 (16)
N15—C15—C14	114.38 (17)	N42—C421—H421	108.6
C16—C15—C14	118.32 (17)	C422—C421—H421	108.6
O15—N15—C15	116.42 (17)	C423—C421—H421	108.6
N15—O15—Ca1^iii	134.56 (12)	O421—C422—O422	125.33 (18)
N16—C16—N11	116.92 (18)	O421—C422—C421	118.75 (16)
N16—C16—C15	121.11 (18)	O422—C422—C421	115.84 (16)
N11—C16—C15	121.95 (16)	C425—C423—C424	111.4 (2)
C16—N16—H16A	120.0	C425—C423—C421	111.15 (18)
C16—N16—H16B	120.0	C424—C423—C421	112.25 (18)
H16A—N16—H16B	120.0	C425—C423—H423	107.3
C22—N21—C26	118.49 (16)	C424—C423—H423	107.3
C22—N22—C221	122.60 (17)	C421—C423—H423	107.3
C22—N22—H22	118.7	C423—C424—H42A	109.5
C221—N22—H22	118.7	C423—C424—H42B	109.5
N21—C22—N22	118.29 (17)	H42A—C424—H42B	109.5
N21—C22—N23	124.62 (18)	C423—C424—H42C	109.5
N22—C22—N23	117.09 (18)	H42A—C424—H42C	109.5
N22—C221—C222	108.25 (16)	H42B—C424—H42C	109.5
N22—C221—C223	112.21 (16)	C423—C425—H42D	109.5
C222—C221—C223	110.55 (16)	C423—C425—H42E	109.5
N22—C221—H221	108.6	H42D—C425—H42E	109.5
C222—C221—H221	108.6	C423—C425—H42F	109.5
C223—C221—H221	108.6	H42D—C425—H42F	109.5
O221—C222—O222	126.33 (19)	H42E—C425—H42F	109.5
O221—C222—C221	116.80 (18)	C422—O421—Ca2	161.34 (14)
O222—C222—C221	116.81 (16)	C42—N43—C44	120.55 (17)
C225—C223—C224	109.07 (18)	C42—N43—C43	121.21 (16)
C225—C223—C221	113.31 (18)	C44—N43—C43	118.20 (15)
C224—C223—C221	112.00 (17)	N43—C43—H43A	109.5
C225—C223—H223	107.4	N43—C43—H43B	109.5
C224—C223—H223	107.4	H43A—C43—H43B	109.5
C221—C223—H223	107.4	N43—C43—H43C	109.5
C223—C224—H22A	109.5	H43A—C43—H43C	109.5
C223—C224—H22B	109.5	H43B—C43—H43C	109.5
H22A—C224—H22B	109.5	O44—C44—N43	119.90 (19)
C223—C224—H22C	109.5	O44—C44—C45	124.56 (19)
H22A—C224—H22C	109.5	N43—C44—C45	115.54 (16)
H22B—C224—H22C	109.5	N45—C45—C46	127.24 (19)
C223—C225—H22D	109.5	N45—C45—C44	114.02 (16)
C223—C225—H22E	109.5	C46—C45—C44	118.63 (17)
H22D—C225—H22E	109.5	O45—N45—C45	117.26 (17)
C223—C225—H22F	109.5	N46—C46—N41	117.45 (16)
H22D—C225—H22F	109.5	N46—C46—C45	120.85 (18)
H22E—C225—H22F	109.5	N41—C46—C45	121.69 (18)
C222—O221—Ca1	146.51 (13)	C46—N46—H46A	120.0
C22—N23—C24	120.73 (17)	C46—N46—H46B	120.0
C22—N23—C23	120.52 (17)	H46A—N46—H46B	120.0
C24—N23—C23	118.76 (16)	Ca1—O1—H1A	112.9
N23—C23—H23A	109.5	Ca1—O1—H1B	120.9
N23—C23—H23B	109.5	H1A—O1—H1B	109.0
H23A—C23—H23B	109.5	Ca1—O2—H2A	93.6
N23—C23—H23C	109.5	Ca1—O2—H2B	125.0
H23A—C23—H23C	109.5	H2A—O2—H2B	108.6
H23B—C23—H23C	109.5	Ca1—O3—H3A	127.5
O24—C24—N23	119.75 (19)	Ca1—O3—H3B	108.2
O24—C24—C25	124.65 (19)	H3A—O3—H3B	108.8
N23—C24—C25	115.60 (16)	Ca1—O4—H4A	115.6
N25—C25—C24	114.50 (17)	Ca1—O4—H4B	120.7
N25—C25—C26	126.88 (19)	H4A—O4—H4B	109.2
C24—C25—C26	118.55 (18)	Ca2—O5—H5A	115.0
O25—N25—C25	117.68 (17)	Ca2—O5—H5B	117.5
N25—O25—Ca1^iv	139.42 (12)	H5A—O5—H5B	108.7
N26—C26—N21	117.03 (16)	Ca2—O6—H6A	106.8
N26—C26—C25	121.09 (18)	Ca2—O6—H6B	120.9
N21—C26—C25	121.87 (18)	H6A—O6—H6B	108.9
C26—N26—H26A	120.0	Ca2—O7—H7A	103.7
C26—N26—H26B	120.0	Ca2—O7—H7B	115.2
H26A—N26—H26B	120.0	H7A—O7—H7B	108.8
O421—Ca2—O8	84.07 (5)	Ca2—O8—H8A	112.4
O421—Ca2—O5	96.70 (5)	Ca2—O8—H8B	130.2
O8—Ca2—O5	167.35 (5)	H8A—O8—H8B	109.5
O421—Ca2—O321	141.08 (5)	Ca2—O9—H9A	113.2
O8—Ca2—O321	93.80 (5)	Ca2—O9—H9B	94.2
O5—Ca2—O321	93.45 (5)	H9A—O9—H9B	113.1
O421—Ca2—O6	142.79 (5)	H10A—O10—H10B	107.6
O8—Ca2—O6	83.90 (5)	H11A—O11—H11B	104.1
O5—Ca2—O6	88.00 (5)	H12M—O12—H12N	108.1
O321—Ca2—O6	74.83 (5)
C16—N11—C12—N12	177.47 (18)	N25—C25—C26—N21	177.5 (2)
C16—N11—C12—N13	−4.1 (3)	C24—C25—C26—N21	0.4 (3)
N11—C12—N12—C121	−4.5 (3)	C36—N31—C32—N32	178.1 (2)
N13—C12—N12—C121	176.95 (18)	C36—N31—C32—N33	−3.5 (3)
C12—N12—C121—C123	100.8 (3)	N31—C32—N32—C321	2.4 (3)
C12—N12—C121—C122	−134.6 (2)	N33—C32—N32—C321	−176.04 (18)
C12—N12—C121—C126	113.9 (4)	C32—N32—C321—C32A	113.2 (8)
N12—C121—C122—O121	159.54 (18)	C32—N32—C321—C322	−104.9 (2)
C123—C121—C122—O121	−73.3 (3)	C32—N32—C321—C323	134.7 (2)
C126—C121—C122—O121	−93.6 (4)	C32A—C321—C322—O321	100.6 (9)
N12—C121—C122—O122	−22.6 (3)	N32—C321—C322—O321	−40.2 (3)
C123—C121—C122—O122	104.6 (3)	C323—C321—C322—O321	79.5 (2)
C126—C121—C122—O122	84.3 (4)	C32A—C321—C322—O322	−77.4 (9)
N12—C121—C123—C125	68.6 (3)	N32—C321—C322—O322	141.83 (18)
C122—C121—C123—C125	−54.9 (3)	C323—C321—C322—O322	−98.5 (2)
C126—C121—C123—C125	26.8 (12)	C32A—C321—C323—C324	45 (3)
N12—C121—C123—C124	−55.7 (4)	N32—C321—C323—C324	−71.6 (3)
C122—C121—C123—C124	−179.2 (3)	C322—C321—C323—C324	167.1 (2)
C126—C121—C123—C124	−97.5 (13)	C32A—C321—C323—C325	−78 (3)
N12—C121—C126—C128	166.9 (6)	N32—C321—C323—C325	165.0 (2)
C123—C121—C126—C128	−50.9 (11)	C322—C321—C323—C325	43.7 (3)
C122—C121—C126—C128	54.0 (7)	N32—C321—C32A—C32B	64.7 (15)
N12—C121—C126—C127	−74.8 (9)	C322—C321—C32A—C32B	−73.8 (15)
C123—C121—C126—C127	67.4 (13)	C323—C321—C32A—C32B	−6.7 (16)
C122—C121—C126—C127	172.3 (8)	N32—C321—C32A—C32C	−58.1 (16)
O122—C122—O121—Ca1	69.1 (3)	C322—C321—C32A—C32C	163.3 (12)
C121—C122—O121—Ca1	−113.3 (2)	C323—C321—C32A—C32C	−130 (3)
O1—Ca1—O121—C122	−86.8 (2)	O322—C322—O321—Ca2	−8.4 (3)
O3—Ca1—O121—C122	129.9 (2)	C321—C322—O321—Ca2	173.85 (14)
O221—Ca1—O121—C122	−126.1 (2)	O421—Ca2—O321—C322	−165.54 (18)
O4—Ca1—O121—C122	−14.8 (2)	O8—Ca2—O321—C322	109.2 (2)
O15^i—Ca1—O121—C122	40.6 (3)	O5—Ca2—O321—C322	−60.4 (2)
O2—Ca1—O121—C122	−166.8 (3)	O6—Ca2—O321—C322	26.6 (2)
O25^ii—Ca1—O121—C122	66.6 (2)	O7—Ca2—O321—C322	−143.9 (2)
N12—C12—N13—C14	178.28 (19)	O9—Ca2—O321—C322	30.4 (3)
N11—C12—N13—C14	−0.2 (3)	N31—C32—N33—C34	3.9 (3)
N12—C12—N13—C13	−1.3 (3)	N32—C32—N33—C34	−177.7 (2)
N11—C12—N13—C13	−179.74 (19)	N31—C32—N33—C33	−177.9 (2)
C12—N13—C14—O14	−176.20 (19)	N32—C32—N33—C33	0.5 (3)
C13—N13—C14—O14	3.4 (3)	C32—N33—C34—O34	177.8 (2)
C12—N13—C14—C15	4.6 (3)	C33—N33—C34—O34	−0.4 (3)
C13—N13—C14—C15	−175.85 (18)	C32—N33—C34—C35	−1.7 (3)
O14—C14—C15—N15	−1.7 (3)	C33—N33—C34—C35	−179.9 (2)
N13—C14—C15—N15	177.46 (18)	O34—C34—C35—N35	1.0 (3)
O14—C14—C15—C16	175.9 (2)	N33—C34—C35—N35	−179.52 (19)
N13—C14—C15—C16	−4.9 (3)	O34—C34—C35—C36	179.9 (2)
C16—C15—N15—O15	4.3 (3)	N33—C34—C35—C36	−0.6 (3)
C14—C15—N15—O15	−178.33 (17)	C36—C35—N35—O35	1.6 (3)
C15—N15—O15—Ca1^iii	−152.99 (15)	C34—C35—N35—O35	−179.62 (18)
C12—N11—C16—N16	−178.30 (18)	C32—N31—C36—N36	−178.5 (2)
C12—N11—C16—C15	3.5 (3)	C32—N31—C36—C35	1.1 (3)
N15—C15—C16—N16	0.2 (3)	N35—C35—C36—N36	−0.8 (3)
C14—C15—C16—N16	−177.11 (19)	C34—C35—C36—N36	−179.5 (2)
N15—C15—C16—N11	178.3 (2)	N35—C35—C36—N31	179.7 (2)
C14—C15—C16—N11	1.0 (3)	C34—C35—C36—N31	0.9 (3)
C26—N21—C22—N22	179.06 (19)	C46—N41—C42—N42	173.75 (19)
C26—N21—C22—N23	−1.8 (3)	C46—N41—C42—N43	−8.3 (3)
C221—N22—C22—N21	−8.0 (3)	N41—C42—N42—C421	−7.5 (3)
C221—N22—C22—N23	172.81 (17)	N43—C42—N42—C421	174.45 (17)
C22—N22—C221—C222	−135.89 (19)	C42—N42—C421—C422	−131.22 (19)
C22—N22—C221—C223	101.8 (2)	C42—N42—C421—C423	106.9 (2)
N22—C221—C222—O221	159.74 (17)	N42—C421—C422—O421	−6.4 (2)
C223—C221—C222—O221	−77.0 (2)	C423—C421—C422—O421	117.03 (19)
N22—C221—C222—O222	−22.6 (2)	N42—C421—C422—O422	176.65 (17)
C223—C221—C222—O222	100.6 (2)	C423—C421—C422—O422	−59.9 (2)
N22—C221—C223—C225	62.8 (2)	N42—C421—C423—C425	−58.8 (2)
C222—C221—C223—C225	−58.1 (2)	C422—C421—C423—C425	180.00 (18)
N22—C221—C223—C224	−61.1 (2)	N42—C421—C423—C424	66.7 (2)
C222—C221—C223—C224	177.97 (16)	C422—C421—C423—C424	−54.5 (2)
O222—C222—O221—Ca1	83.9 (3)	O422—C422—O421—Ca2	−70.1 (5)
C221—C222—O221—Ca1	−98.7 (3)	C421—C422—O421—Ca2	113.3 (4)
O1—Ca1—O221—C222	−172.4 (3)	O8—Ca2—O421—C422	118.5 (4)
O3—Ca1—O221—C222	−22.6 (3)	O5—Ca2—O421—C422	−74.2 (4)
O121—Ca1—O221—C222	−130.7 (2)	O321—Ca2—O421—C422	29.8 (4)
O4—Ca1—O221—C222	123.6 (3)	O6—Ca2—O421—C422	−169.8 (4)
O15^i—Ca1—O221—C222	59.3 (3)	O7—Ca2—O421—C422	8.4 (4)
O2—Ca1—O221—C222	−93.4 (3)	O9—Ca2—O421—C422	−158.9 (4)
O25^ii—Ca1—O221—C222	32.0 (3)	N41—C42—N43—C44	3.0 (3)
N21—C22—N23—C24	−1.4 (3)	N42—C42—N43—C44	−179.10 (19)
N22—C22—N23—C24	177.71 (19)	N41—C42—N43—C43	−179.4 (2)
N21—C22—N23—C23	178.2 (2)	N42—C42—N43—C43	−1.4 (3)
N22—C22—N23—C23	−2.7 (3)	C42—N43—C44—O44	−175.7 (2)
C22—N23—C24—O24	−176.39 (19)	C43—N43—C44—O44	6.6 (3)
C23—N23—C24—O24	4.0 (3)	C42—N43—C44—C45	5.1 (3)
C22—N23—C24—C25	3.9 (3)	C43—N43—C44—C45	−172.65 (19)
C23—N23—C24—C25	−175.71 (18)	O44—C44—C45—N45	−10.2 (3)
O24—C24—C25—N25	−0.5 (3)	N43—C44—C45—N45	168.99 (19)
N23—C24—C25—N25	179.16 (18)	O44—C44—C45—C46	173.2 (2)
O24—C24—C25—C26	176.9 (2)	N43—C44—C45—C46	−7.6 (3)
N23—C24—C25—C26	−3.4 (3)	C46—C45—N45—O45	0.2 (3)
C24—C25—N25—O25	−178.44 (17)	C44—C45—N45—O45	−176.05 (19)
C26—C25—N25—O25	4.4 (3)	C42—N41—C46—N46	−173.53 (19)
C25—N25—O25—Ca1^iv	−158.44 (16)	C42—N41—C46—C45	5.3 (3)
C22—N21—C26—N26	−179.27 (19)	N45—C45—C46—N46	5.4 (4)
C22—N21—C26—C25	2.2 (3)	C44—C45—C46—N46	−178.5 (2)
N25—C25—C26—N26	−0.9 (3)	N45—C45—C46—N41	−173.4 (2)
C24—C25—C26—N26	−178.01 (19)	C44—C45—C46—N41	2.7 (3)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N16—H16A···O14^v	0.88	2.13	2.997 (2)	170
N16—H16B···O15	0.88	1.98	2.620 (2)	128
N16—H16B···O4^iii	0.88	2.56	3.383 (2)	156
N26—H26A···O24^vi	0.88	2.20	3.073 (2)	175
N26—H26B···O25	0.88	2.00	2.640 (2)	128
N26—H26B···O3^iv	0.88	2.63	3.459 (2)	157
N32—H32···O12	0.88	2.16	2.989 (2)	156
N36—H36A···O34^vi	0.88	2.03	2.830 (2)	150
N36—H36B···O35	0.88	1.95	2.611 (2)	131
N46—H46A···O44^v	0.88	2.04	2.871 (2)	158
N46—H46B···O45	0.88	2.00	2.632 (2)	128
N46—H46B···O11^vii	0.88	2.45	3.016 (2)	123
O1—H1A···O422^vi	0.85	2.03	2.811 (2)	154
O1—H1B···O8^vi	0.85	2.02	2.828 (2)	160
O2—H2A···O121	0.85	2.20	2.752 (2)	122
O2—H2B···O6	0.85	2.04	2.869 (2)	164
O3—H3A···O10^i	0.85	1.90	2.743 (2)	174
O3—H3B···O122^v	0.85	1.99	2.777 (2)	153
O4—H4A···O222^vi	0.85	2.06	2.902 (2)	168
O4—H4B···O10^viii	0.85	1.90	2.750 (2)	173
O5—H5A···O11	0.85	1.91	2.750 (2)	169
O5—H5B···N35^vii	0.85	2.19	2.991 (2)	157
O5—H5B···O34^vii	0.85	2.43	3.048 (2)	130
O6—H6A···O322	0.85	1.85	2.673 (2)	161
O6—H6B···O422^vi	0.85	1.96	2.734 (2)	152
O7—H7A···O45^ix	0.85	1.93	2.723 (2)	155
O7—H7B···O35^vii	0.85	2.02	2.815 (2)	155
O7—H7B···N35^vii	0.85	2.65	3.225 (2)	126
O8—H8A···O222	0.85	1.92	2.743 (2)	163
O8—H8B···O122^v	0.85	1.84	2.680 (2)	168
O9—H9A···O422^vi	0.95	1.79	2.730 (2)	169
O9—H9B···O222	0.95	2.13	3.074 (2)	171
O9—H9B···O8	0.95	2.65	3.178 (2)	116
O10—H10A···O14	0.89	2.11	2.947 (2)	156
O10—H10A···N15	0.89	2.37	3.022 (2)	130
O10—H10B···N25^x	0.89	2.24	2.894 (2)	130
O10—H10B···O24^x	0.89	2.30	3.115 (2)	152
O11—H11A···O322	0.89	1.99	2.834 (2)	159
O11—H11B···O44^xi	0.89	2.28	3.019 (2)	140
O11—H11B···N45^xi	0.89	2.40	3.185 (2)	148
O12—H12M···O7	0.89	2.27	3.017 (2)	142
O12—H12M···O321	0.89	2.40	3.086 (2)	135
O12—H12N···O322^v	0.89	2.06	2.912 (2)	161

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

(IX) # Ba(py-met)₂·7H₂O

Crystal data

C20H36BaN10O12S2·3(H2O)	Dx = 1.646 Mg m^−3
Mr = 864.11	Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P43	Cell parameters from 7394 reflections
Hall symbol: P 4cw	θ = 3.0–27.5°
a = 21.6978 (2) Å	µ = 1.34 mm^−1
c = 7.4057 (1) Å	T = 120 K
V = 3486.56 (7) Å^3	Plate, pink
Z = 4	0.60 × 0.03 × 0.02 mm
F(000) = 1760

Data collection

Kappa-CCD diffractometer	7394 independent reflections
Radiation source: fine-focus sealed X-ray tube	7035 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.072
ϕ scans, and ω scans with κ offsets	θmax = 27.5°, θmin = 3.0°
Absorption correction: multi-scan DENZO-SMN (Otwinowski & Minor, 1997)	h = −28→23
Tmin = 0.501, Tmax = 0.974	k = −28→26
21371 measured reflections	l = −9→7

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.036	H-atom parameters constrained
wR(F^2) = 0.089	w = 1/[σ^2(Fo^2) + (0.0289P)^2 + 4.0203P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.001
7394 reflections	Δρmax = 0.74 e Å^−3
478 parameters	Δρmin = −0.71 e Å^−3
46 restraints	Absolute structure: Flack (1983), 3077 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.022 (13)

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Ba1	0.957253 (10)	0.462796 (9)	0.21367 (4)	0.01623 (6)
N11	0.81697 (14)	0.19326 (14)	0.4534 (5)	0.0180 (6)
C12	0.85107 (19)	0.20849 (18)	0.3112 (6)	0.0191 (8)
N12	0.90398 (16)	0.23818 (16)	0.3398 (5)	0.0217 (7)
C121	0.9245 (2)	0.25853 (19)	0.5156 (6)	0.0236 (9)
C122	0.94256 (17)	0.32663 (17)	0.5134 (5)	0.0140 (7)
O11	0.96619 (13)	0.34813 (12)	0.3717 (4)	0.0207 (6)
O12	0.93432 (13)	0.35532 (13)	0.6595 (4)	0.0211 (6)
C123	0.9803 (3)	0.22122 (18)	0.5826 (9)	0.0450 (15)
C12A	0.9821 (5)	0.1512 (3)	0.568 (3)	0.042 (3)	0.39
S1A	1.04813 (18)	0.10993 (17)	0.5036 (8)	0.0556 (13)	0.39
C12D	1.0326 (12)	0.1124 (11)	0.2713 (12)	0.085 (7)	0.39
C12B	0.9669 (5)	0.1528 (4)	0.605 (5)	0.042 (3)	0.27
S1B	1.0321 (3)	0.1090 (3)	0.6610 (9)	0.0402 (15)	0.27
C12E	1.0365 (10)	0.1320 (9)	0.8879 (14)	0.043 (5)	0.27
C12C	0.9587 (9)	0.1554 (5)	0.616 (4)	0.042 (3)	0.34
S1C	1.0062 (3)	0.1086 (3)	0.7504 (13)	0.079 (3)	0.34
C12F	0.9591 (11)	0.0444 (9)	0.788 (6)	0.130 (13)	0.34
N13	0.83557 (17)	0.19498 (17)	0.1346 (5)	0.0231 (8)
C131	0.8732 (2)	0.2181 (3)	−0.0147 (7)	0.0378 (12)
C14	0.7834 (2)	0.15979 (19)	0.0938 (6)	0.0243 (9)
O14	0.77333 (15)	0.14408 (16)	−0.0624 (4)	0.0321 (8)
C15	0.74418 (19)	0.14520 (18)	0.2475 (6)	0.0205 (9)
N15	0.69166 (15)	0.11603 (15)	0.2017 (6)	0.0213 (7)
O15	0.65552 (13)	0.10002 (15)	0.3312 (4)	0.0267 (7)
C16	0.76370 (18)	0.16220 (18)	0.4246 (6)	0.0194 (9)
N16	0.73105 (17)	0.14872 (18)	0.5679 (5)	0.0257 (8)
N21	0.69870 (15)	0.67143 (15)	0.2500 (5)	0.0196 (7)
C22	0.72001 (17)	0.64154 (18)	0.1063 (6)	0.0269 (8)
N22	0.74292 (16)	0.58507 (15)	0.1249 (5)	0.0194 (7)
C221	0.74280 (18)	0.55149 (19)	0.2962 (6)	0.0198 (8)
C222	0.80928 (19)	0.53628 (19)	0.3560 (6)	0.0200 (8)
O21	0.84853 (12)	0.52709 (13)	0.2390 (4)	0.0238 (6)
O22	0.81792 (14)	0.53351 (14)	0.5266 (4)	0.0234 (6)
C223	0.7085 (2)	0.4896 (2)	0.2734 (7)	0.0252 (9)
C224	0.6403 (2)	0.4970 (2)	0.2298 (9)	0.0367 (12)
S2	0.60579 (6)	0.42868 (6)	0.1335 (2)	0.0450 (4)
C225	0.6341 (3)	0.4343 (3)	−0.0931 (9)	0.0510 (16)
N23	0.72092 (15)	0.66618 (15)	−0.0655 (5)	0.0181 (7)
C231	0.7461 (2)	0.6308 (2)	−0.2175 (6)	0.0258 (9)
C24	0.69186 (19)	0.72212 (18)	−0.1035 (6)	0.0191 (8)
O24	0.69041 (16)	0.74174 (14)	−0.2600 (4)	0.0280 (7)
C25	0.66617 (18)	0.75384 (18)	0.0503 (6)	0.0170 (8)
N25	0.63596 (15)	0.80634 (15)	0.0074 (5)	0.0200 (7)
O25	0.60948 (13)	0.83649 (13)	0.1321 (4)	0.0226 (6)
C26	0.67291 (16)	0.72692 (17)	0.2261 (6)	0.0179 (7)
N26	0.65346 (17)	0.75685 (17)	0.3697 (5)	0.0244 (8)
O1	0.93625 (13)	0.54798 (11)	−0.0689 (4)	0.0184 (6)
O2	1.06933 (13)	0.52130 (12)	0.0827 (4)	0.0190 (6)
O3	1.01385 (12)	0.41948 (12)	−0.1166 (4)	0.0188 (6)
O4	0.87330 (12)	0.40261 (12)	−0.0322 (5)	0.0223 (6)
O5	0.7905 (2)	0.49769 (17)	0.8651 (5)	0.0559 (12)
O6	1.10685 (14)	0.36521 (14)	0.0764 (5)	0.0272 (7)
O7	1.01064 (16)	0.26337 (17)	0.1120 (6)	0.0429 (9)
H12	0.9278	0.2458	0.2462	0.026*
H121	0.8900	0.2529	0.6034	0.028*
H1AA	1.0169	0.2371	0.5178	0.054*	0.39
H1AB	0.9861	0.2315	0.7117	0.054*	0.39
H1BA	1.0146	0.2263	0.4958	0.054*	0.27
H1BB	0.9940	0.2381	0.7001	0.054*	0.27
H1CA	1.0134	0.2216	0.4907	0.054*	0.34
H1CB	0.9967	0.2394	0.6955	0.054*	0.34
H12A	0.9492	0.1395	0.4818	0.051*	0.39
H12B	0.9696	0.1349	0.6871	0.051*	0.39
H12G	1.0650	0.0903	0.2057	0.127*	0.195
H12H	1.0315	0.1554	0.2310	0.127*	0.195
H12I	0.9926	0.0929	0.2475	0.127*	0.195
H12J	0.9944	0.1355	0.2504	0.127*	0.195
H12K	1.0279	0.0703	0.2252	0.127*	0.195
H12L	1.0667	0.1328	0.2086	0.127*	0.195
H12C	0.9493	0.1368	0.4907	0.051*	0.27
H12D	0.9355	0.1474	0.7004	0.051*	0.27
H12M	1.0696	0.1092	0.9483	0.064*	0.135
H12N	0.9972	0.1234	0.9481	0.064*	0.135
H12O	1.0452	0.1763	0.8940	0.064*	0.135
H12P	1.0051	0.1634	0.9119	0.064*	0.135
H12Q	1.0775	0.1492	0.9122	0.064*	0.135
H12R	1.0295	0.0963	0.9663	0.064*	0.135
H12E	0.9535	0.1349	0.4979	0.051*	0.34
H12F	0.9176	0.1572	0.6739	0.051*	0.34
H12S	0.9809	0.0147	0.8647	0.195*	0.17
H12T	0.9490	0.0250	0.6722	0.195*	0.17
H12U	0.9211	0.0575	0.8482	0.195*	0.17
H12V	0.9198	0.0501	0.7254	0.195*	0.17
H12Y	0.9517	0.0398	0.9179	0.195*	0.17
H12Z	0.9796	0.0073	0.7419	0.195*	0.17
H13A	0.8802	0.2624	0.0009	0.057*
H13B	0.8518	0.2108	−0.1292	0.057*
H13C	0.9129	0.1965	−0.0158	0.057*
H16A	0.7441	0.1598	0.6756	0.031*
H16B	0.6961	0.1286	0.5565	0.031*
H22	0.7589	0.5670	0.0295	0.023*
H221	0.7220	0.5768	0.3912	0.024*
H22A	0.7284	0.4658	0.1754	0.030*
H22B	0.7127	0.4655	0.3863	0.030*
H22C	0.6353	0.5316	0.1441	0.044*
H22D	0.6180	0.5078	0.3420	0.044*
H22E	0.6167	0.4710	−0.1510	0.076*
H22F	0.6220	0.3976	−0.1611	0.076*
H22G	0.6792	0.4375	−0.0912	0.076*
H23A	0.7891	0.6199	−0.1920	0.039*
H23B	0.7442	0.6558	−0.3276	0.039*
H23C	0.7219	0.5931	−0.2343	0.039*
H26A	0.6576	0.7403	0.4775	0.029*
H26B	0.6363	0.7934	0.3579	0.029*
H11W	0.9016	0.5341	−0.0990	0.022*
H12W	0.9272	0.5818	−0.0204	0.022*
H21W	1.0729	0.5585	0.1128	0.023*
H22W	1.1041	0.5046	0.0714	0.023*
H31W	1.0419	0.3983	−0.0692	0.023*
H32W	0.9928	0.3971	−0.1856	0.023*
H41W	0.8506	0.3841	0.0418	0.027*
H42W	0.8839	0.3775	−0.1129	0.027*
H51W	0.8159	0.4708	0.8988	0.067*
H52W	0.7930	0.5021	0.7526	0.067*
H61W	1.1312	0.3952	0.0843	0.033*
H62W	1.1086	0.3511	0.1820	0.033*
H71W	1.0123	0.2950	0.1771	0.052*
H72W	1.0467	0.2498	0.1233	0.052*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ba1	0.02159 (11)	0.01554 (10)	0.01155 (11)	0.00029 (8)	−0.00143 (9)	0.00103 (9)
N11	0.0230 (15)	0.0178 (14)	0.0132 (17)	−0.0080 (11)	−0.0011 (15)	0.0015 (14)
C12	0.024 (2)	0.0162 (18)	0.017 (2)	−0.0076 (15)	−0.0014 (16)	0.0006 (15)
N12	0.0250 (17)	0.0230 (17)	0.0171 (19)	−0.0125 (14)	0.0009 (15)	0.0022 (14)
C121	0.035 (2)	0.0185 (19)	0.017 (2)	−0.0065 (17)	−0.0050 (17)	0.0007 (15)
C122	0.0141 (16)	0.0160 (17)	0.0119 (19)	−0.0013 (13)	−0.0048 (13)	0.0007 (13)
O11	0.0209 (14)	0.0176 (13)	0.0237 (17)	−0.0021 (11)	0.0035 (12)	0.0003 (12)
O12	0.0270 (15)	0.0197 (14)	0.0165 (16)	−0.0018 (11)	−0.0028 (11)	−0.0023 (11)
C123	0.070 (4)	0.021 (2)	0.044 (4)	0.004 (2)	−0.034 (3)	0.001 (2)
C12A	0.086 (9)	0.016 (3)	0.026 (7)	0.010 (4)	0.005 (6)	−0.006 (3)
S1A	0.0432 (19)	0.0331 (18)	0.091 (4)	0.0097 (15)	−0.022 (2)	0.006 (2)
C12D	0.105 (16)	0.074 (13)	0.074 (15)	0.029 (12)	−0.010 (13)	−0.008 (11)
C12B	0.086 (9)	0.016 (3)	0.026 (7)	0.010 (4)	0.005 (6)	−0.006 (3)
S1B	0.048 (4)	0.032 (3)	0.041 (4)	0.016 (3)	−0.014 (3)	−0.006 (2)
C12E	0.047 (11)	0.029 (9)	0.052 (13)	0.012 (8)	−0.017 (10)	−0.013 (9)
C12C	0.086 (9)	0.016 (3)	0.026 (7)	0.010 (4)	0.005 (6)	−0.006 (3)
S1C	0.061 (4)	0.042 (3)	0.134 (8)	−0.009 (3)	−0.053 (4)	0.040 (4)
C12F	0.12 (2)	0.11 (2)	0.16 (3)	0.018 (19)	−0.05 (2)	0.03 (2)
N13	0.0261 (18)	0.0290 (19)	0.0143 (18)	−0.0146 (15)	0.0015 (15)	−0.0004 (15)
C131	0.044 (3)	0.058 (3)	0.012 (2)	−0.027 (2)	0.003 (2)	−0.001 (2)
C14	0.030 (2)	0.023 (2)	0.020 (2)	−0.0105 (17)	−0.0009 (18)	0.0015 (17)
O14	0.0398 (18)	0.0464 (19)	0.0101 (16)	−0.0203 (15)	−0.0032 (14)	−0.0023 (14)
C15	0.0251 (19)	0.0198 (18)	0.017 (2)	−0.0040 (15)	0.0002 (16)	0.0009 (15)
N15	0.0220 (15)	0.0224 (15)	0.0195 (18)	−0.0040 (12)	0.0009 (15)	0.0000 (16)
O15	0.0223 (15)	0.0363 (17)	0.0214 (17)	−0.0129 (13)	0.0051 (13)	−0.0075 (13)
C16	0.0233 (19)	0.0195 (18)	0.015 (2)	−0.0041 (15)	−0.0001 (15)	−0.0010 (15)
N16	0.0241 (18)	0.039 (2)	0.0141 (19)	−0.0127 (15)	0.0035 (14)	−0.0025 (16)
N21	0.0244 (16)	0.0211 (16)	0.0131 (19)	0.0050 (13)	0.0004 (13)	−0.0001 (13)
C22	0.0244 (18)	0.032 (2)	0.024 (2)	−0.0017 (15)	−0.0032 (16)	0.0028 (17)
N22	0.0270 (18)	0.0210 (17)	0.0103 (18)	0.0084 (13)	0.0039 (14)	0.0035 (14)
C221	0.0203 (19)	0.022 (2)	0.017 (2)	0.0061 (15)	0.0042 (16)	0.0028 (16)
C222	0.023 (2)	0.0183 (19)	0.019 (2)	0.0042 (15)	0.0026 (17)	0.0064 (16)
O21	0.0214 (13)	0.0313 (15)	0.0185 (17)	0.0051 (11)	0.0023 (12)	0.0038 (13)
O22	0.0265 (15)	0.0262 (15)	0.0176 (16)	0.0031 (12)	−0.0008 (12)	0.0036 (12)
C223	0.026 (2)	0.024 (2)	0.026 (2)	0.0039 (17)	0.0014 (17)	0.0070 (17)
C224	0.026 (2)	0.036 (2)	0.047 (3)	−0.0016 (18)	0.001 (2)	0.011 (3)
S2	0.0360 (7)	0.0393 (7)	0.0596 (10)	−0.0125 (5)	−0.0058 (6)	0.0117 (7)
C225	0.056 (4)	0.048 (3)	0.049 (4)	−0.001 (3)	−0.008 (3)	−0.005 (3)
N23	0.0225 (16)	0.0195 (15)	0.0122 (19)	0.0063 (12)	0.0015 (13)	0.0039 (13)
C231	0.033 (2)	0.029 (2)	0.015 (2)	0.0074 (18)	0.0032 (18)	0.0005 (17)
C24	0.0233 (19)	0.0191 (18)	0.015 (2)	0.0038 (15)	−0.0005 (15)	0.0027 (15)
O24	0.0447 (18)	0.0251 (14)	0.0143 (17)	0.0108 (13)	−0.0016 (14)	0.0018 (13)
C25	0.0212 (19)	0.0153 (18)	0.014 (2)	0.0003 (14)	−0.0016 (15)	−0.0001 (15)
N25	0.0228 (16)	0.0140 (15)	0.023 (2)	0.0014 (12)	−0.0015 (14)	−0.0025 (13)
O25	0.0275 (15)	0.0169 (13)	0.0232 (16)	0.0033 (11)	0.0020 (13)	−0.0034 (12)
C26	0.0151 (16)	0.0231 (17)	0.015 (2)	0.0005 (13)	−0.0023 (16)	−0.0001 (18)
N26	0.034 (2)	0.0280 (19)	0.0110 (18)	0.0114 (15)	0.0005 (15)	−0.0013 (15)
O1	0.0231 (13)	0.0137 (12)	0.0182 (17)	−0.0007 (10)	−0.0020 (12)	−0.0016 (10)
O2	0.0213 (14)	0.0163 (13)	0.0195 (16)	−0.0042 (11)	0.0053 (11)	−0.0033 (11)
O3	0.0159 (13)	0.0195 (13)	0.0212 (16)	−0.0002 (10)	−0.0039 (11)	−0.0048 (12)
O4	0.0227 (13)	0.0248 (13)	0.0193 (15)	−0.0044 (10)	0.0035 (14)	0.0010 (14)
O5	0.106 (4)	0.045 (2)	0.017 (2)	0.042 (2)	−0.009 (2)	−0.0061 (17)
O6	0.0332 (17)	0.0257 (15)	0.0228 (17)	−0.0006 (13)	−0.0080 (14)	0.0024 (13)
O7	0.0344 (19)	0.047 (2)	0.047 (3)	−0.0118 (16)	0.0079 (17)	−0.0118 (19)

Geometric parameters (Å, º)

Ba1—O11	2.756 (3)	N13—C14	1.399 (5)
Ba1—O21	2.747 (3)	N13—C131	1.463 (6)
Ba1—O2^i	2.815 (3)	C131—H13A	0.98
Ba1—O1^i	2.826 (3)	C131—H13B	0.98
Ba1—O1	2.829 (3)	C131—H13C	0.98
Ba1—O2	2.909 (3)	C14—O14	1.226 (6)
Ba1—O3	2.894 (3)	C14—C15	1.456 (6)
Ba1—O4	2.888 (3)	C15—N15	1.347 (5)
Ba1—O3^i	2.915 (3)	C15—C16	1.427 (6)
Ba1—O25^ii	3.299 (3)	N15—O15	1.286 (5)
Ba1—Ba1^i	4.4451 (2)	C16—N16	1.309 (5)
Ba1—Ba1^iii	4.4451 (2)	N16—H16A	0.88
N11—C12	1.329 (5)	N16—H16B	0.88
N11—C16	1.355 (5)	N21—C22	1.329 (5)
C12—N12	1.333 (5)	N21—C26	1.339 (5)
C12—N13	1.382 (5)	C22—N22	1.329 (5)
N12—C121	1.446 (6)	C22—N23	1.380 (5)
N12—H12	0.88	N22—C221	1.463 (5)
C121—C122	1.529 (5)	N22—H22	0.88
C121—C123	1.538 (7)	C221—C222	1.545 (6)
C121—H121	1.00	C221—C223	1.545 (6)
C122—O11	1.258 (5)	C221—H221	1.00
C122—O12	1.261 (5)	C222—O21	1.231 (5)
C123—C12B	1.523 (5)	C222—O22	1.279 (6)
C123—C12A	1.523 (5)	C223—C224	1.523 (6)
C123—C12C	1.524 (5)	C223—H22A	0.99
C123—H1AA	0.99	C223—H22B	0.99
C123—H1AB	0.99	C224—S2	1.807 (5)
C123—H1BA	0.99	C224—H22C	0.99
C123—H1BB	0.99	C224—H22D	0.99
C123—H1CA	0.99	S2—C225	1.791 (7)
C123—H1CB	0.99	C225—H22E	0.98
C12A—S1A	1.756 (5)	C225—H22F	0.98
C12A—H12A	0.99	C225—H22G	0.98
C12A—H12B	0.99	N23—C24	1.396 (5)
S1A—C12D	1.753 (5)	N23—C231	1.468 (5)
C12D—H12G	0.98	C231—H23A	0.98
C12D—H12H	0.98	C231—H23B	0.98
C12D—H12I	0.98	C231—H23C	0.98
C12D—H12J	0.98	C24—O24	1.235 (5)
C12D—H12K	0.98	C24—C25	1.442 (6)
C12D—H12L	0.98	C25—N25	1.352 (5)
C12B—S1B	1.754 (5)	C25—C26	1.435 (6)
C12B—H12C	0.99	N25—O25	1.269 (5)
C12B—H12D	0.99	O25—Ba1^iv	3.299 (3)
S1B—C12E	1.756 (5)	C26—N26	1.316 (6)
C12E—H12M	0.98	N26—H26A	0.88
C12E—H12N	0.98	N26—H26B	0.88
C12E—H12O	0.98	O1—H11W	0.84
C12E—H12P	0.98	O1—H12W	0.84
C12E—H12Q	0.98	O2—H21W	0.84
C12E—H12R	0.98	O2—H22W	0.84
C12C—S1C	1.754 (5)	O3—H31W	0.84
C12C—H12E	0.99	O3—H32W	0.84
C12C—H12F	0.99	O4—H41W	0.84
S1C—C12F	1.750 (5)	O4—H42W	0.84
C12F—H12S	0.98	O5—H51W	0.84
C12F—H12T	0.98	O5—H52W	0.84
C12F—H12U	0.98	O6—H61W	0.84
C12F—H12V	0.98	O6—H62W	0.84
C12F—H12Y	0.98	O7—H71W	0.84
C12F—H12Z	0.98	O7—H72W	0.84
O21—Ba1—O11	119.33 (8)	H12M—C12E—H12Q	56.3
O21—Ba1—O2^i	72.27 (9)	H12N—C12E—H12Q	141.1
O11—Ba1—O2^i	73.31 (8)	H12O—C12E—H12Q	56.3
O21—Ba1—O1^i	134.84 (9)	H12P—C12E—H12Q	109.5
O11—Ba1—O1^i	68.03 (8)	S1B—C12E—H12R	109.5
O2^i—Ba1—O1^i	67.93 (8)	H12M—C12E—H12R	56.3
O21—Ba1—O1	65.19 (9)	H12N—C12E—H12R	56.3
O11—Ba1—O1	156.23 (8)	H12O—C12E—H12R	141.1
O2^i—Ba1—O1	127.24 (8)	H12P—C12E—H12R	109.5
O1^i—Ba1—O1	127.39 (4)	H12Q—C12E—H12R	109.5
O21—Ba1—O4	74.40 (9)	C123—C12C—S1C	117.0 (6)
O11—Ba1—O4	84.49 (8)	C123—C12C—H12E	108.0
O2^i—Ba1—O4	122.58 (8)	S1C—C12C—H12E	108.0
O1^i—Ba1—O4	146.89 (7)	C123—C12C—H12F	108.0
O1—Ba1—O4	74.18 (8)	S1C—C12C—H12F	108.0
O21—Ba1—O3	125.96 (9)	H12E—C12C—H12F	107.3
O11—Ba1—O3	92.05 (8)	C12F—S1C—C12C	102.0 (11)
O2^i—Ba1—O3	161.36 (8)	S1C—C12F—H12S	109.5
O1^i—Ba1—O3	96.19 (8)	S1C—C12F—H12T	109.5
O1—Ba1—O3	69.85 (8)	H12S—C12F—H12T	109.5
O4—Ba1—O3	65.66 (8)	S1C—C12F—H12U	109.5
O21—Ba1—O2	121.26 (8)	H12S—C12F—H12U	109.5
O11—Ba1—O2	118.46 (8)	H12T—C12F—H12U	109.5
O2^i—Ba1—O2	116.19 (7)	S1C—C12F—H12V	109.5
O1^i—Ba1—O2	62.78 (8)	H12S—C12F—H12V	141.1
O1—Ba1—O2	66.61 (8)	H12T—C12F—H12V	56.3
O4—Ba1—O2	120.96 (8)	H12U—C12F—H12V	56.3
O3—Ba1—O2	60.35 (8)	S1C—C12F—H12Y	109.5
O21—Ba1—O3^i	73.16 (8)	H12S—C12F—H12Y	56.3
O11—Ba1—O3^i	126.35 (9)	H12T—C12F—H12Y	141.1
O2^i—Ba1—O3^i	61.17 (8)	H12U—C12F—H12Y	56.3
O1^i—Ba1—O3^i	69.57 (7)	H12V—C12F—H12Y	109.5
O1—Ba1—O3^i	77.36 (8)	S1C—C12F—H12Z	109.5
O4—Ba1—O3^i	143.50 (8)	H12S—C12F—H12Z	56.3
O3—Ba1—O3^i	123.91 (6)	H12T—C12F—H12Z	56.3
O2—Ba1—O3^i	65.27 (8)	H12U—C12F—H12Z	141.1
O21—Ba1—O25^ii	62.19 (8)	H12V—C12F—H12Z	109.5
O11—Ba1—O25^ii	57.74 (8)	H12Y—C12F—H12Z	109.5
O2^i—Ba1—O25^ii	61.85 (8)	C12—N13—C14	121.1 (3)
O1^i—Ba1—O25^ii	113.24 (8)	C12—N13—C131	120.5 (3)
O1—Ba1—O25^ii	117.54 (8)	C14—N13—C131	118.4 (4)
O4—Ba1—O25^ii	61.47 (8)	N13—C131—H13A	109.5
O3—Ba1—O25^ii	120.16 (8)	N13—C131—H13B	109.5
O2—Ba1—O25^ii	175.84 (8)	H13A—C131—H13B	109.5
O3^i—Ba1—O25^ii	115.10 (8)	N13—C131—H13C	109.5
C12—N11—C16	118.3 (4)	H13A—C131—H13C	109.5
N11—C12—N12	118.3 (4)	H13B—C131—H13C	109.5
N11—C12—N13	124.2 (3)	O14—C14—N13	120.0 (4)
N12—C12—N13	117.5 (4)	O14—C14—C15	125.0 (4)
C12—N12—C121	123.8 (4)	N13—C14—C15	115.0 (4)
C12—N12—H12	118.1	N15—C15—C16	127.2 (4)
C121—N12—H12	118.1	N15—C15—C14	113.5 (4)
N12—C121—C122	111.4 (3)	C16—C15—C14	119.3 (4)
N12—C121—C123	111.9 (4)	O15—N15—C15	117.1 (4)
C122—C121—C123	108.1 (3)	N16—C16—N11	116.4 (4)
N12—C121—H121	108.5	N16—C16—C15	121.8 (4)
C122—C121—H121	108.5	N11—C16—C15	121.8 (4)
C123—C121—H121	108.5	C16—N16—H16A	120.0
O11—C122—O12	126.2 (3)	C16—N16—H16B	120.0
O11—C122—C121	118.2 (4)	H16A—N16—H16B	120.0
O12—C122—C121	115.6 (3)	C22—N21—C26	118.6 (4)
C122—O11—Ba1	131.3 (2)	N21—C22—N22	119.8 (4)
C12B—C123—C121	113.4 (5)	N21—C22—N23	123.6 (3)
C12A—C123—C121	121.4 (7)	N22—C22—N23	116.6 (4)
C12C—C123—C121	107.7 (6)	C22—N22—C221	123.3 (3)
C12B—C123—H1AA	123.1	C22—N22—H22	118.4
C12A—C123—H1AA	107.0	C221—N22—H22	118.4
C12C—C123—H1AA	130.7	N22—C221—C222	110.7 (3)
C121—C123—H1AA	107.0	N22—C221—C223	109.8 (3)
C12B—C123—H1AB	98.1	C222—C221—C223	107.2 (3)
C12A—C123—H1AB	107.0	N22—C221—H221	109.7
C12C—C123—H1AB	95.3	C222—C221—H221	109.7
C121—C123—H1AB	107.0	C223—C221—H221	109.7
H1AA—C123—H1AB	106.7	O21—C222—O22	125.9 (4)
C12B—C123—H1BA	108.9	O21—C222—C221	118.6 (4)
C12A—C123—H1BA	92.6	O22—C222—C221	115.5 (4)
C12C—C123—H1BA	116.3	C222—O21—Ba1	136.4 (3)
C121—C123—H1BA	108.9	C224—C223—C221	113.6 (3)
H1AB—C123—H1BA	120.4	C224—C223—H22A	108.9
C12B—C123—H1BB	108.9	C221—C223—H22A	108.9
C12A—C123—H1BB	115.2	C224—C223—H22B	108.9
C12C—C123—H1BB	107.2	C221—C223—H22B	108.9
C121—C123—H1BB	108.9	H22A—C223—H22B	107.7
H1AA—C123—H1BB	93.3	C223—C224—S2	113.6 (3)
H1BA—C123—H1BB	107.7	C223—C224—H22C	108.8
C12B—C123—H1CA	102.9	S2—C224—H22C	108.8
C12A—C123—H1CA	86.6	C223—C224—H22D	108.8
C12C—C123—H1CA	110.2	S2—C224—H22D	108.8
C121—C123—H1CA	110.2	H22C—C224—H22D	107.7
H1AB—C123—H1CA	124.8	C225—S2—C224	99.9 (3)
H1BB—C123—H1CA	112.6	S2—C225—H22E	109.5
C12B—C123—H1CB	111.4	S2—C225—H22F	109.5
C12A—C123—H1CB	116.7	H22E—C225—H22F	109.5
C12C—C123—H1CB	110.2	S2—C225—H22G	109.5
C121—C123—H1CB	110.2	H22E—C225—H22G	109.5
H1AA—C123—H1CB	89.0	H22F—C225—H22G	109.5
H1BA—C123—H1CB	103.5	C22—N23—C24	121.1 (3)
H1CA—C123—H1CB	108.5	C22—N23—C231	120.6 (3)
C123—C12A—S1A	123.3 (6)	C24—N23—C231	117.9 (3)
C123—C12A—H12A	106.5	N23—C231—H23A	109.5
S1A—C12A—H12A	106.5	N23—C231—H23B	109.5
C123—C12A—H12B	106.5	H23A—C231—H23B	109.5
S1A—C12A—H12B	106.5	N23—C231—H23C	109.5
H12A—C12A—H12B	106.5	H23A—C231—H23C	109.5
C12D—S1A—C12A	95.3 (11)	H23B—C231—H23C	109.5
S1A—C12D—H12G	109.5	O24—C24—N23	120.0 (4)
S1A—C12D—H12H	109.5	O24—C24—C25	124.5 (4)
H12G—C12D—H12H	109.5	N23—C24—C25	115.5 (4)
S1A—C12D—H12I	109.5	N25—C25—C26	127.3 (4)
H12G—C12D—H12I	109.5	N25—C25—C24	113.9 (4)
H12H—C12D—H12I	109.5	C26—C25—C24	118.9 (3)
S1A—C12D—H12J	109.5	O25—N25—C25	118.9 (4)
H12G—C12D—H12J	141.1	N25—O25—Ba1^iv	110.5 (2)
H12H—C12D—H12J	56.3	N26—C26—N21	118.1 (4)
H12I—C12D—H12J	56.3	N26—C26—C25	120.0 (3)
S1A—C12D—H12K	109.5	N21—C26—C25	121.9 (4)
H12G—C12D—H12K	56.3	C26—N26—H26A	120.0
H12H—C12D—H12K	141.1	C26—N26—H26B	120.0
H12I—C12D—H12K	56.3	H26A—N26—H26B	120.0
H12J—C12D—H12K	109.5	Ba1^iii—O1—Ba1	103.64 (9)
S1A—C12D—H12L	109.5	Ba1^iii—O1—H11W	123.4
H12G—C12D—H12L	56.3	Ba1—O1—H11W	96.1
H12H—C12D—H12L	56.3	Ba1^iii—O1—H12W	120.4
H12I—C12D—H12L	141.1	Ba1—O1—H12W	107.0
H12J—C12D—H12L	109.5	H11W—O1—H12W	102.6
H12K—C12D—H12L	109.5	Ba1^iii—O2—Ba1	101.88 (9)
C123—C12B—S1B	113.5 (6)	Ba1^iii—O2—H21W	99.1
C123—C12B—H12C	108.9	Ba1—O2—H21W	114.1
S1B—C12B—H12C	108.9	Ba1^iii—O2—H22W	98.0
C123—C12B—H12D	108.9	Ba1—O2—H22W	126.5
S1B—C12B—H12D	108.9	H21W—O2—H22W	110.9
H12C—C12B—H12D	107.7	Ba1—O4—H41W	100.1
C12B—S1B—C12E	96.7 (15)	Ba1—O4—H42W	124.7
S1B—C12E—H12M	109.5	H41W—O4—H42W	108.3
S1B—C12E—H12N	109.5	Ba1—O3—Ba1^iii	99.85 (8)
H12M—C12E—H12N	109.5	Ba1—O3—H31W	97.6
S1B—C12E—H12O	109.5	Ba1^iii—O3—H31W	120.2
H12M—C12E—H12O	109.5	Ba1—O3—H32W	118.1
H12N—C12E—H12O	109.5	Ba1^iii—O3—H32W	111.1
S1B—C12E—H12P	109.5	H31W—O3—H32W	109.5
H12M—C12E—H12P	141.1	H51W—O5—H52W	109.5
H12N—C12E—H12P	56.3	H61W—O6—H62W	100.8
H12O—C12E—H12P	56.3	H71W—O7—H72W	100.9
S1B—C12E—H12Q	109.5
C16—N11—C12—N12	−178.9 (4)	N22—C221—C222—O22	149.5 (4)
C16—N11—C12—N13	0.4 (6)	C223—C221—C222—O22	−90.7 (4)
N11—C12—N12—C121	−4.4 (6)	O22—C222—O21—Ba1	24.8 (7)
N13—C12—N12—C121	176.3 (4)	C221—C222—O21—Ba1	−154.0 (3)
C12—N12—C121—C122	−128.6 (4)	O11—Ba1—O21—C222	40.2 (4)
C12—N12—C121—C123	110.3 (5)	O2^i—Ba1—O21—C222	−18.1 (4)
N12—C121—C122—O11	−33.5 (5)	O1^i—Ba1—O21—C222	−47.1 (4)
C123—C121—C122—O11	89.8 (5)	O1—Ba1—O21—C222	−166.0 (4)
N12—C121—C122—O12	149.4 (4)	O4—Ba1—O21—C222	114.5 (4)
C123—C121—C122—O12	−87.4 (5)	O3—Ba1—O21—C222	157.5 (4)
O12—C122—O11—Ba1	−37.4 (6)	O2—Ba1—O21—C222	−128.4 (4)
C121—C122—O11—Ba1	145.8 (3)	O3^i—Ba1—O21—C222	−82.5 (4)
O21—Ba1—O11—C122	−34.1 (3)	O25^ii—Ba1—O21—C222	48.9 (4)
O2^i—Ba1—O11—C122	23.7 (3)	Ba1^i—Ba1—O21—C222	−49.9 (4)
O1^i—Ba1—O11—C122	96.1 (3)	Ba1^iii—Ba1—O21—C222	−165.3 (4)
O1—Ba1—O11—C122	−128.7 (3)	N22—C221—C223—C224	−64.6 (5)
O4—Ba1—O11—C122	−102.7 (3)	C222—C221—C223—C224	175.1 (4)
O3—Ba1—O11—C122	−168.0 (3)	C221—C223—C224—S2	161.3 (3)
O2—Ba1—O11—C122	134.9 (3)	C223—C224—S2—C225	−77.4 (5)
O3^i—Ba1—O11—C122	56.0 (3)	N21—C22—N23—C24	−8.3 (6)
O25^ii—Ba1—O11—C122	−43.1 (3)	N22—C22—N23—C24	172.8 (4)
Ba1^i—Ba1—O11—C122	61.9 (3)	N21—C22—N23—C231	179.0 (4)
Ba1^iii—Ba1—O11—C122	179.6 (3)	N22—C22—N23—C231	0.0 (6)
N12—C121—C123—C12B	−61.4 (17)	C22—N23—C24—O24	−176.2 (4)
C122—C121—C123—C12B	175.6 (17)	C231—N23—C24—O24	−3.2 (6)
N12—C121—C123—C12A	−45.4 (10)	C22—N23—C24—C25	5.1 (5)
C122—C121—C123—C12A	−168.4 (9)	C231—N23—C24—C25	178.0 (4)
N12—C121—C123—C12C	−66.9 (15)	O24—C24—C25—N25	4.2 (6)
C122—C121—C123—C12C	170.1 (14)	N23—C24—C25—N25	−177.1 (3)
C12B—C123—C12A—S1A	−157 (6)	O24—C24—C25—C26	−177.8 (4)
C12C—C123—C12A—S1A	−161 (3)	N23—C24—C25—C26	0.9 (5)
C121—C123—C12A—S1A	138.9 (12)	C26—C25—N25—O25	−0.6 (6)
C123—C12A—S1A—C12D	−88.9 (17)	C24—C25—N25—O25	177.2 (3)
C12A—C123—C12B—S1B	52 (4)	C25—N25—O25—Ba1^iv	−177.6 (3)
C12C—C123—C12B—S1B	−142 (16)	C22—N21—C26—N26	−178.2 (4)
C121—C123—C12B—S1B	174.5 (15)	C22—N21—C26—C25	1.8 (6)
C123—C12B—S1B—C12E	75 (2)	N25—C25—C26—N26	−6.7 (6)
C12B—C123—C12C—S1C	58 (12)	C24—C25—C26—N26	175.6 (4)
C12A—C123—C12C—S1C	68 (3)	N25—C25—C26—N21	173.2 (4)
C121—C123—C12C—S1C	−162.8 (17)	C24—C25—C26—N21	−4.5 (6)
C123—C12C—S1C—C12F	170 (2)	O21—Ba1—O1—Ba1^iii	178.89 (12)
N11—C12—N13—C14	−4.3 (7)	O11—Ba1—O1—Ba1^iii	−74.3 (2)
N12—C12—N13—C14	175.0 (4)	O2^i—Ba1—O1—Ba1^iii	139.51 (8)
N11—C12—N13—C131	174.8 (4)	O1^i—Ba1—O1—Ba1^iii	50.25 (13)
N12—C12—N13—C131	−5.9 (7)	O4—Ba1—O1—Ba1^iii	−101.30 (9)
C12—N13—C14—O14	−174.0 (4)	O3—Ba1—O1—Ba1^iii	−31.93 (8)
C131—N13—C14—O14	6.9 (7)	O2—Ba1—O1—Ba1^iii	33.53 (8)
C12—N13—C14—C15	6.6 (6)	O3^i—Ba1—O1—Ba1^iii	101.81 (9)
C131—N13—C14—C15	−172.6 (4)	O25^ii—Ba1—O1—Ba1^iii	−146.27 (8)
O14—C14—C15—N15	−4.9 (6)	Ba1^i—Ba1—O1—Ba1^iii	93.85 (7)
N13—C14—C15—N15	174.5 (4)	O21—Ba1—O2—Ba1^iii	−70.54 (12)
O14—C14—C15—C16	175.1 (4)	O11—Ba1—O2—Ba1^iii	120.71 (10)
N13—C14—C15—C16	−5.5 (6)	O2^i—Ba1—O2—Ba1^iii	−154.89 (11)
C16—C15—N15—O15	−2.0 (6)	O1^i—Ba1—O2—Ba1^iii	161.48 (11)
C14—C15—N15—O15	178.0 (3)	O1—Ba1—O2—Ba1^iii	−33.42 (8)
C12—N11—C16—N16	−179.2 (4)	O4—Ba1—O2—Ba1^iii	19.30 (12)
C12—N11—C16—C15	0.7 (6)	O3—Ba1—O2—Ba1^iii	45.87 (8)
N15—C15—C16—N16	1.9 (7)	O3^i—Ba1—O2—Ba1^iii	−119.79 (10)
C14—C15—C16—N16	−178.1 (4)	Ba1^i—Ba1—O2—Ba1^iii	−160.39 (8)
N15—C15—C16—N11	−177.9 (4)	O21—Ba1—O3—Ba1^iii	65.45 (11)
C14—C15—C16—N11	2.0 (6)	O11—Ba1—O3—Ba1^iii	−165.39 (9)
C26—N21—C22—N22	−176.5 (4)	O2^i—Ba1—O3—Ba1^iii	−127.9 (2)
C26—N21—C22—N23	4.6 (6)	O1^i—Ba1—O3—Ba1^iii	−97.27 (8)
N21—C22—N22—C221	3.8 (6)	O1—Ba1—O3—Ba1^iii	30.38 (7)
N23—C22—N22—C221	−177.2 (4)	O4—Ba1—O3—Ba1^iii	111.60 (10)
C22—N22—C221—C222	−119.2 (4)	O2—Ba1—O3—Ba1^iii	−43.50 (8)
C22—N22—C221—C223	122.6 (4)	O3^i—Ba1—O3—Ba1^iii	−27.77 (10)
N22—C221—C222—O21	−31.5 (5)	O25^ii—Ba1—O3—Ba1^iii	141.26 (7)
C223—C221—C222—O21	88.2 (5)	Ba1^i—Ba1—O3—Ba1^iii	−77.80 (9)

Symmetry codes: (i) −x+2, −y+1, z+1/2; (ii) y, −x+1, z+1/4; (iii) −x+2, −y+1, z−1/2; (iv) −y+1, x, z−1/4.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N12—H12···O7	0.88	2.09	2.915 (5)	156
N16—H16A···O14^v	0.88	2.07	2.890 (5)	155
N16—H16B···O15	0.88	1.99	2.623 (5)	128
N16—H16B···O6^vi	0.88	2.45	2.976 (5)	119
N22—H22···O5^vii	0.88	2.05	2.891 (5)	159
N26—H26A···O24^v	0.88	2.07	2.875 (5)	152
N26—H26B···O25	0.88	2.00	2.644 (5)	129
O1—H11W···O5^vii	0.84	2.55	3.379 (5)	170
O1—H12W···O15^iv	0.84	1.86	2.702 (4)	175
O1—H12W···N15^iv	0.84	2.57	3.321 (4)	149
O2—H21W···O12^iii	0.84	1.91	2.738 (4)	169
O2—H22W···O22^iii	0.84	1.91	2.752 (4)	176
O3—H31W···O6	0.84	1.92	2.741 (4)	167
O3—H32W···O12^vii	0.84	1.94	2.768 (4)	171
O4—H41W···O25^ii	0.84	2.54	3.180 (5)	134
O4—H41W···N25^ii	0.84	1.91	2.721 (5)	161
O4—H42W···O12^vii	0.84	2.07	2.832 (4)	151
O5—H51W···O4^v	0.84	2.00	2.842 (5)	176
O5—H52W···O22	0.84	1.88	2.687 (5)	160
O6—H61W···O22^iii	0.84	1.95	2.761 (4)	163
O6—H62W···N15^viii	0.84	2.21	3.047 (6)	176
O7—H71W···O11	0.84	2.10	2.832 (5)	145
O7—H72W···O14^viii	0.84	2.22	3.055 (5)	170

Symmetry codes: (ii) y, −x+1, z+1/4; (iii) −x+2, −y+1, z−1/2; (iv) −y+1, x, z−1/4; (v) x, y, z+1; (vi) −y+1, x−1, z+3/4; (vii) x, y, z−1; (viii) y+1, −x+1, z+1/4.