Barium di-μ-hydroxo-bis[(nitrilo­triacetato)chromium(III)] hexahydrate

The title compound, Ba[Cr₂(C₆H₆NO₆)₂(OH)₂]·6H₂O, is contains two discrete Cr(nta)OH units (nta³⁻ is nitrilo­tri­acetate) in the asymmetric unit, each generating a centrosymmetric dimer with two hydroxo bridges. The ten-coordinate Ba²⁺ cation provides a link between dimeric units. Each Cr^III ion is in a distorted octa­hedral environment and coordinated by two bridging hydroxo O atoms, plus an N atom and three carboxyl­ate O atoms of the nta³⁻ ligand. The important geometrical parameters are Cr—N = 2.0716 (19) and 2.0779 (19) Å, Cr—O = 1.9421 (17)–1.9900 (17) Å, and O—Cr—O = 162.85 (7)–176.90 (7)°.

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.024
• wR factor = 0.055
• Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.66 Ratio
PLAT354_ALERT_3_C Short   O-H Bond (0.82A)   O13    -   H13    ...       0.70 Ang.
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.24 Ratio

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: APEX2 (Bruker, 2004); cell refinement: SAINT-Plus (Bruker, 2004); data reduction: SAINT-Plus and XPREP (Bruker, 2004); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg & Putz, 2005); software used to prepare material for publication: WinGX (Farrugia, 1999).

Barium di-µ-hydroxo-bis[(nitrilotriacetato)chromium(III)] trihydrate

Crystal data

Ba[Cr2(C6H6NO6)2(OH)2]·3H2O	Z = 2
Mr = 759.69	F(000) = 752
Triclinic, P1	Dx = 2.149 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 11.0363 (13) Å	Cell parameters from 9163 reflections
b = 11.0609 (14) Å	θ = 3.0–28.2°
c = 11.6223 (14) Å	µ = 2.67 mm^−1
α = 66.513 (5)°	T = 100 K
β = 65.039 (6)°	Plate, purple
γ = 75.568 (6)°	0.39 × 0.14 × 0.07 mm
V = 1174.1 (3) Å^3

Data collection

Bruker X8 APEXII 4K KappaCCD area-detector diffractometer	5805 independent reflections
Graphite monochromator	5427 reflections with I > 2σ(I)
Detector resolution: 512 pixels mm^-1	Rint = 0.038
ω and φ scans	θmax = 28.3°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Bruker, 2004)	h = −14→14
Tmin = 0.423, Tmax = 0.835	k = −14→14
22175 measured reflections	l = −15→15

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	H atoms treated by a mixture of independent and constrained refinement
R[F^2 > 2σ(F^2)] = 0.024	w = 1/[σ^2(Fo^2) + (0.0217P)^2 + 1.0555P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.055	(Δ/σ)max = 0.001
S = 1.02	Δρmax = 0.57 e Å^−3
5805 reflections	Δρmin = −0.71 e Å^−3
376 parameters

Special details

Experimental. The intensity data were collected on a Bruker X8 Apex II 4 K Kappa CCD diffractometer using an exposure time of 3 s/frame. A total of 1865 frames were collected with a frame width of 0.5° covering up to θ = 28.28° with 99.6% completeness accomplished. IR, ν(C═O) 1624 cm^-1; UV–Vis (H₂O): λ_max 565.1, 410.2 nm.

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

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

	x	y	z	Uiso*/Ueq
Cr1	−0.39768 (4)	0.41219 (3)	−0.06738 (4)	0.00630 (8)
Cr2	−0.43740 (4)	0.11764 (4)	0.46676 (4)	0.00674 (8)
C1	−0.3928 (2)	0.1308 (2)	0.0555 (2)	0.0087 (4)
H1A	−0.413	0.1129	0.152	0.01*
H1B	−0.357	0.0463	0.0371	0.01*
C2	−0.5214 (2)	0.1852 (2)	0.0248 (2)	0.0088 (4)
C3	−0.2057 (2)	0.2099 (2)	−0.1631 (2)	0.0089 (4)
H3A	−0.2395	0.1394	−0.1705	0.011*
H3B	−0.1119	0.1806	−0.1678	0.011*
C4	−0.2079 (2)	0.3354 (2)	−0.2804 (2)	0.0089 (4)
C5	−0.2041 (2)	0.2296 (2)	0.0411 (2)	0.0084 (4)
H5A	−0.1165	0.1783	0.0104	0.01*
H5B	−0.248	0.186	0.1393	0.01*
C6	−0.1806 (2)	0.3689 (2)	0.0144 (2)	0.0083 (4)
C7	−0.2152 (2)	0.1084 (2)	0.5371 (2)	0.0101 (5)
H7A	−0.2282	0.0264	0.6165	0.012*
H7B	−0.151	0.1579	0.5359	0.012*
C8	−0.1595 (2)	0.0734 (2)	0.4086 (2)	0.0094 (5)
C9	−0.4433 (2)	0.1786 (2)	0.6849 (2)	0.0082 (4)
H9A	−0.4323	0.247	0.7136	0.01*
H9B	−0.4258	0.0905	0.7479	0.01*
C10	−0.5867 (2)	0.1955 (2)	0.6886 (2)	0.0085 (4)
C11	−0.3269 (3)	0.3335 (2)	0.4619 (2)	0.0114 (5)
H11A	−0.2304	0.3458	0.4264	0.014*
H11B	−0.3764	0.3891	0.5197	0.014*
C12	−0.3747 (2)	0.3807 (2)	0.3447 (2)	0.0093 (5)
N1	−0.28964 (19)	0.22781 (18)	−0.02894 (19)	0.0067 (4)
N2	−0.34616 (19)	0.19114 (18)	0.54619 (18)	0.0071 (4)
O1	−0.61470 (17)	0.11670 (17)	0.07673 (18)	0.0137 (4)
O2	−0.52607 (16)	0.30753 (15)	−0.05513 (16)	0.0086 (3)
O3	−0.12844 (17)	0.33885 (17)	−0.39557 (16)	0.0125 (4)
O4	−0.29306 (16)	0.43220 (16)	−0.25546 (16)	0.0094 (3)
O5	−0.10158 (16)	0.38685 (16)	0.05482 (17)	0.0099 (3)
O6	−0.25133 (16)	0.46532 (15)	−0.04604 (16)	0.0079 (3)
O7	−0.03701 (17)	0.05735 (17)	0.34889 (17)	0.0136 (4)
O8	−0.24830 (16)	0.05872 (16)	0.37085 (16)	0.0095 (3)
O9	−0.68161 (17)	0.20985 (16)	0.78951 (17)	0.0115 (3)
O10	−0.59987 (16)	0.18816 (16)	0.58705 (16)	0.0093 (3)
O11	−0.36934 (18)	0.49713 (16)	0.27247 (17)	0.0145 (4)
O12	−0.41670 (17)	0.29344 (16)	0.32616 (16)	0.0093 (3)
O13	−0.48687 (17)	0.59203 (16)	−0.11739 (16)	0.0076 (3)
O14	−0.46761 (17)	−0.05648 (16)	0.60629 (16)	0.0081 (3)
Ba	−0.196707 (13)	0.656708 (12)	0.036813 (13)	0.00595 (4)
O15	−0.0751 (2)	0.5625 (2)	0.2259 (2)	0.0202 (4)
O16	−0.10151 (19)	0.89887 (18)	−0.0711 (2)	0.0138 (4)
O17	−0.07781 (19)	0.70074 (18)	−0.24391 (18)	0.0133 (4)
O18	−0.10769 (19)	0.91428 (19)	0.17540 (19)	0.0145 (4)
O19	−0.27699 (19)	0.74168 (18)	−0.34360 (19)	0.0126 (4)
O20	−0.1373 (2)	0.62050 (19)	−0.53863 (19)	0.0161 (4)
H15A	−0.029 (3)	0.494 (3)	0.241 (3)	0.024*
H15B	−0.102 (3)	0.579 (3)	0.290 (3)	0.024*
H16A	−0.051 (3)	0.922 (3)	−0.143 (3)	0.024*
H16B	−0.081 (3)	0.933 (3)	−0.035 (3)	0.024*
H17A	−0.041 (3)	0.766 (3)	−0.280 (3)	0.024*
H17B	−0.135 (3)	0.708 (3)	−0.272 (3)	0.024*
H18A	−0.160 (3)	0.866 (3)	0.198 (3)	0.024*
H18B	−0.145 (3)	0.948 (3)	0.233 (3)	0.024*
H19A	−0.246 (3)	0.713 (3)	−0.404 (3)	0.024*
H19B	−0.327 (3)	0.690 (3)	−0.278 (3)	0.024*
H20A	−0.064 (3)	0.640 (3)	−0.555 (3)	0.024*
H20B	−0.143 (3)	0.547 (3)	−0.495 (3)	0.024*
H13	−0.518 (3)	0.609 (3)	−0.164 (3)	0.019*
H14	−0.412 (3)	−0.105 (3)	0.613 (3)	0.019*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cr1	0.00645 (18)	0.00598 (17)	0.00673 (17)	0.00014 (14)	−0.00322 (14)	−0.00195 (14)
Cr2	0.00705 (18)	0.00735 (17)	0.00653 (17)	−0.00109 (14)	−0.00310 (14)	−0.00211 (14)
C1	0.0085 (11)	0.0071 (10)	0.0087 (11)	−0.0003 (9)	−0.0034 (9)	−0.0010 (9)
C2	0.0105 (11)	0.0090 (11)	0.0077 (11)	0.0019 (9)	−0.0041 (9)	−0.0044 (9)
C3	0.0101 (11)	0.0074 (10)	0.0087 (11)	0.0013 (9)	−0.0028 (9)	−0.0043 (9)
C4	0.0084 (11)	0.0103 (11)	0.0115 (11)	−0.0027 (9)	−0.0051 (9)	−0.0044 (9)
C5	0.0111 (11)	0.0077 (10)	0.0105 (11)	0.0009 (9)	−0.0088 (9)	−0.0029 (9)
C6	0.0066 (11)	0.0103 (11)	0.0065 (10)	0.0008 (9)	0.0000 (9)	−0.0048 (9)
C7	0.0082 (11)	0.0132 (11)	0.0107 (11)	0.0005 (9)	−0.0049 (9)	−0.0052 (9)
C8	0.0103 (12)	0.0069 (10)	0.0085 (11)	−0.0018 (9)	−0.0027 (9)	−0.0005 (9)
C9	0.0078 (11)	0.0119 (11)	0.0059 (10)	−0.0037 (9)	−0.0017 (9)	−0.0032 (9)
C10	0.0108 (12)	0.0033 (10)	0.0100 (11)	−0.0009 (8)	−0.0035 (9)	−0.0012 (8)
C11	0.0174 (13)	0.0066 (10)	0.0114 (11)	−0.0045 (9)	−0.0087 (10)	0.0013 (9)
C12	0.0075 (11)	0.0126 (11)	0.0066 (10)	−0.0014 (9)	−0.0013 (9)	−0.0028 (9)
N1	0.0070 (9)	0.0069 (9)	0.0067 (9)	0.0000 (7)	−0.0032 (7)	−0.0024 (7)
N2	0.0073 (9)	0.0074 (9)	0.0055 (9)	−0.0010 (7)	−0.0024 (7)	−0.0008 (7)
O1	0.0113 (9)	0.0127 (8)	0.0175 (9)	−0.0041 (7)	−0.0070 (7)	−0.0017 (7)
O2	0.0104 (8)	0.0083 (8)	0.0090 (8)	0.0000 (6)	−0.0058 (7)	−0.0026 (6)
O3	0.0121 (9)	0.0158 (9)	0.0079 (8)	−0.0013 (7)	−0.0011 (7)	−0.0049 (7)
O4	0.0104 (8)	0.0076 (8)	0.0085 (8)	0.0014 (6)	−0.0036 (7)	−0.0022 (6)
O5	0.0088 (8)	0.0109 (8)	0.0135 (8)	−0.0006 (6)	−0.0060 (7)	−0.0058 (7)
O6	0.0070 (8)	0.0066 (7)	0.0108 (8)	−0.0005 (6)	−0.0046 (6)	−0.0023 (6)
O7	0.0084 (9)	0.0157 (9)	0.0146 (9)	−0.0019 (7)	−0.0017 (7)	−0.0054 (7)
O8	0.0080 (8)	0.0116 (8)	0.0098 (8)	−0.0013 (6)	−0.0025 (7)	−0.0052 (7)
O9	0.0102 (8)	0.0129 (8)	0.0113 (8)	−0.0018 (7)	−0.0007 (7)	−0.0071 (7)
O10	0.0083 (8)	0.0111 (8)	0.0097 (8)	−0.0009 (6)	−0.0033 (7)	−0.0049 (6)
O11	0.0182 (9)	0.0090 (8)	0.0130 (9)	−0.0040 (7)	−0.0076 (7)	0.0033 (7)
O12	0.0111 (8)	0.0093 (8)	0.0085 (8)	−0.0012 (6)	−0.0055 (7)	−0.0019 (6)
O13	0.0076 (8)	0.0093 (8)	0.0064 (8)	0.0006 (6)	−0.0043 (6)	−0.0021 (6)
O14	0.0077 (8)	0.0081 (8)	0.0094 (8)	0.0001 (6)	−0.0046 (7)	−0.0027 (6)
Ba	0.00643 (7)	0.00564 (7)	0.00633 (7)	−0.00056 (5)	−0.00270 (5)	−0.00216 (5)
O15	0.0202 (11)	0.0275 (11)	0.0156 (10)	0.0101 (9)	−0.0105 (8)	−0.0128 (9)
O16	0.0148 (10)	0.0119 (9)	0.0149 (9)	−0.0052 (7)	−0.0050 (8)	−0.0028 (7)
O17	0.0124 (9)	0.0164 (9)	0.0126 (9)	−0.0051 (7)	−0.0062 (7)	−0.0024 (7)
O18	0.0120 (9)	0.0172 (9)	0.0163 (9)	−0.0046 (7)	−0.0021 (8)	−0.0091 (8)
O19	0.0130 (9)	0.0118 (9)	0.0116 (9)	−0.0021 (7)	−0.0040 (7)	−0.0027 (7)
O20	0.0160 (10)	0.0150 (9)	0.0141 (9)	−0.0047 (8)	−0.0055 (8)	0.0001 (7)

Geometric parameters (Å, º)

Cr1—O4	1.9421 (17)	C9—H9A	0.9900
Cr1—O13	1.9619 (16)	C9—H9B	0.9900
Cr1—O13^i	1.9692 (17)	C10—O9	1.236 (3)
Cr1—O2	1.9708 (17)	C10—O10	1.284 (3)
Cr1—O6	1.9857 (16)	C11—N2	1.499 (3)
Cr1—N1	2.0716 (19)	C11—C12	1.520 (3)
Cr1—Cr1^i	2.9292 (8)	C11—H11A	0.9900
Cr2—O14	1.9557 (17)	C11—H11B	0.9900
Cr2—O10	1.9581 (17)	C12—O11	1.225 (3)
Cr2—O14^ii	1.9597 (17)	C12—O12	1.290 (3)
Cr2—O12	1.9690 (16)	O1—Ba^i	3.0719 (17)
Cr2—O8	1.9900 (17)	O2—Ba^i	2.9114 (16)
Cr2—N2	2.0779 (19)	O5—Ba	2.8603 (17)
Cr2—Cr2^ii	2.9271 (8)	O5—Ba^iii	2.9770 (17)
C1—N1	1.495 (3)	O6—Ba	2.9195 (16)
C1—C2	1.528 (3)	O9—Ba^iv	2.6750 (17)
C1—H1A	0.9900	O11—Ba	2.7686 (17)
C1—H1B	0.9900	O13—Cr1^i	1.9692 (17)
C2—O1	1.224 (3)	O13—H13	0.71 (3)
C2—O2	1.304 (3)	O14—Cr2^ii	1.9597 (17)
C2—Ba^i	3.379 (2)	O14—H14	0.72 (3)
C3—N1	1.504 (3)	Ba—O9^iv	2.6750 (17)
C3—C4	1.513 (3)	Ba—O16	2.7321 (18)
C3—H3A	0.9900	Ba—O15	2.7728 (19)
C3—H3B	0.9900	Ba—O17	2.8360 (19)
C4—O3	1.244 (3)	Ba—O2^i	2.9114 (16)
C4—O4	1.276 (3)	Ba—O5^iii	2.9770 (17)
C5—N1	1.492 (3)	Ba—O1^i	3.0719 (17)
C5—C6	1.512 (3)	Ba—C2^i	3.379 (2)
C5—H5A	0.9900	O15—H15A	0.80 (3)
C5—H5B	0.9900	O15—H15B	0.76 (3)
C6—O5	1.236 (3)	O16—H16A	0.76 (3)
C6—O6	1.300 (3)	O16—H16B	0.79 (3)
C6—Ba	3.252 (2)	O17—H17A	0.79 (3)
C7—N2	1.492 (3)	O17—H17B	0.80 (3)
C7—C8	1.525 (3)	O18—H18A	0.78 (3)
C7—H7A	0.9900	O18—H18B	0.81 (3)
C7—H7B	0.9900	O19—H19A	0.79 (3)
C8—O7	1.236 (3)	O19—H19B	0.82 (3)
C8—O8	1.295 (3)	O20—H20A	0.81 (3)
C9—N2	1.484 (3)	O20—H20B	0.77 (3)
C9—C10	1.530 (3)
O4—Cr1—O13	91.01 (7)	C3—N1—Cr1	106.86 (13)
O4—Cr1—O13^i	174.62 (7)	C9—N2—C7	115.37 (17)
O13—Cr1—O13^i	83.66 (7)	C9—N2—C11	111.07 (18)
O4—Cr1—O2	93.26 (7)	C7—N2—C11	111.74 (18)
O13—Cr1—O2	101.03 (7)	C9—N2—Cr2	104.68 (14)
O13^i—Cr1—O2	87.12 (7)	C7—N2—Cr2	105.42 (14)
O4—Cr1—O6	92.20 (7)	C11—N2—Cr2	107.88 (13)
O13—Cr1—O6	95.11 (7)	C2—O1—Ba^i	93.69 (13)
O13^i—Cr1—O6	88.97 (7)	C2—O2—Cr1	113.66 (14)
O2—Cr1—O6	162.85 (7)	C2—O2—Ba^i	99.41 (13)
O4—Cr1—N1	84.85 (7)	Cr1—O2—Ba^i	138.00 (7)
O13—Cr1—N1	175.21 (8)	C4—O4—Cr1	116.98 (14)
O13^i—Cr1—N1	100.51 (7)	C6—O5—Ba	97.03 (13)
O2—Cr1—N1	81.64 (7)	C6—O5—Ba^iii	131.13 (15)
O6—Cr1—N1	82.68 (7)	Ba—O5—Ba^iii	111.65 (5)
O4—Cr1—Cr1^i	132.93 (5)	C6—O6—Cr1	115.51 (14)
O13—Cr1—Cr1^i	41.92 (5)	C6—O6—Ba	92.73 (13)
O13^i—Cr1—Cr1^i	41.73 (5)	Cr1—O6—Ba	141.73 (7)
O2—Cr1—Cr1^i	95.41 (5)	C8—O8—Cr2	115.62 (15)
O6—Cr1—Cr1^i	92.73 (5)	C10—O9—Ba^iv	148.92 (15)
N1—Cr1—Cr1^i	142.19 (6)	C10—O10—Cr2	114.68 (15)
O14—Cr2—O10	87.52 (7)	C12—O11—Ba	139.58 (16)
O14—Cr2—O14^ii	83.23 (7)	C12—O12—Cr2	116.91 (14)
O10—Cr2—O14^ii	95.28 (7)	Cr1—O13—Cr1^i	96.34 (7)
O14—Cr2—O12	176.90 (7)	Cr1—O13—H13	118 (3)
O10—Cr2—O12	90.82 (7)	Cr1^i—O13—H13	118 (3)
O14^ii—Cr2—O12	94.32 (7)	Cr2—O14—Cr2^ii	96.77 (7)
O14—Cr2—O8	92.60 (7)	Cr2—O14—H14	120 (3)
O10—Cr2—O8	164.05 (7)	Cr2^ii—O14—H14	107 (3)
O14^ii—Cr2—O8	100.57 (7)	O9^iv—Ba—O16	69.80 (6)
O12—Cr2—O8	89.72 (7)	O9^iv—Ba—O11	71.19 (5)
O14—Cr2—N2	98.19 (7)	O16—Ba—O11	140.90 (6)
O10—Cr2—N2	81.71 (7)	O9^iv—Ba—O15	72.00 (6)
O14^ii—Cr2—N2	176.58 (7)	O16—Ba—O15	92.89 (6)
O12—Cr2—N2	84.15 (7)	O11—Ba—O15	72.52 (6)
O8—Cr2—N2	82.49 (7)	O9^iv—Ba—O17	140.70 (5)
O14—Cr2—Cr2^ii	41.67 (5)	O16—Ba—O17	75.71 (6)
O10—Cr2—Cr2^ii	91.87 (5)	O11—Ba—O17	141.41 (6)
O14^ii—Cr2—Cr2^ii	41.56 (5)	O15—Ba—O17	128.97 (6)
O12—Cr2—Cr2^ii	135.85 (5)	O9^iv—Ba—O5	136.07 (5)
O8—Cr2—Cr2^ii	98.81 (5)	O16—Ba—O5	139.96 (5)
N2—Cr2—Cr2^ii	139.78 (5)	O11—Ba—O5	72.08 (5)
N1—C1—C2	110.52 (17)	O15—Ba—O5	74.66 (6)
N1—C1—H1A	109.5	O17—Ba—O5	83.03 (5)
C2—C1—H1A	109.5	O9^iv—Ba—O2^i	78.29 (5)
N1—C1—H1B	109.5	O16—Ba—O2^i	109.21 (5)
C2—C1—H1B	109.5	O11—Ba—O2^i	64.69 (5)
H1A—C1—H1B	108.1	O15—Ba—O2^i	133.77 (5)
O1—C2—O2	123.2 (2)	O17—Ba—O2^i	96.27 (5)
O1—C2—C1	120.5 (2)	O5—Ba—O2^i	106.50 (5)
O2—C2—C1	116.2 (2)	O9^iv—Ba—O6	140.31 (5)
O1—C2—Ba^i	65.12 (12)	O16—Ba—O6	140.22 (5)
O2—C2—Ba^i	58.21 (11)	O11—Ba—O6	75.95 (5)
C1—C2—Ba^i	172.15 (16)	O15—Ba—O6	118.26 (5)
N1—C3—C4	112.69 (18)	O17—Ba—O6	65.62 (5)
N1—C3—H3A	109.1	O5—Ba—O6	45.35 (4)
C4—C3—H3A	109.1	O2^i—Ba—O6	67.78 (4)
N1—C3—H3B	109.1	O9^iv—Ba—O5^iii	116.20 (5)
C4—C3—H3B	109.1	O16—Ba—O5^iii	72.36 (5)
H3A—C3—H3B	107.8	O11—Ba—O5^iii	124.54 (5)
O3—C4—O4	123.5 (2)	O15—Ba—O5^iii	60.74 (5)
O3—C4—C3	118.8 (2)	O17—Ba—O5^iii	68.46 (5)
O4—C4—C3	117.7 (2)	O5—Ba—O5^iii	68.35 (5)
N1—C5—C6	112.08 (17)	O2^i—Ba—O5^iii	164.08 (5)
N1—C5—H5A	109.2	O6—Ba—O5^iii	100.52 (4)
C6—C5—H5A	109.2	O9^iv—Ba—O1^i	72.72 (5)
N1—C5—H5B	109.2	O16—Ba—O1^i	66.82 (5)
C6—C5—H5B	109.2	O11—Ba—O1^i	103.79 (5)
H5A—C5—H5B	107.9	O15—Ba—O1^i	143.67 (6)
O5—C6—O6	123.0 (2)	O17—Ba—O1^i	76.85 (5)
O5—C6—C5	120.0 (2)	O5—Ba—O1^i	139.97 (5)
O6—C6—C5	117.0 (2)	O2^i—Ba—O1^i	43.54 (4)
O5—C6—Ba	60.80 (12)	O6—Ba—O1^i	94.64 (5)
O6—C6—Ba	63.73 (12)	O5^iii—Ba—O1^i	131.47 (5)
C5—C6—Ba	164.26 (16)	O9^iv—Ba—C6	140.87 (5)
N2—C7—C8	109.03 (18)	O16—Ba—C6	149.12 (6)
N2—C7—H7A	109.9	O11—Ba—C6	69.70 (6)
C8—C7—H7A	109.9	O15—Ba—C6	95.05 (6)
N2—C7—H7B	109.9	O17—Ba—C6	76.12 (6)
C8—C7—H7B	109.9	O5—Ba—C6	22.17 (5)
H7A—C7—H7B	108.3	O2^i—Ba—C6	86.19 (5)
O7—C8—O8	123.8 (2)	O6—Ba—C6	23.54 (5)
O7—C8—C7	120.5 (2)	O5^iii—Ba—C6	85.73 (5)
O8—C8—C7	115.6 (2)	O1^i—Ba—C6	118.05 (5)
N2—C9—C10	109.74 (18)	O9^iv—Ba—C2^i	75.09 (5)
N2—C9—H9A	109.7	O16—Ba—C2^i	87.60 (6)
C10—C9—H9A	109.7	O11—Ba—C2^i	85.03 (5)
N2—C9—H9B	109.7	O15—Ba—C2^i	144.64 (6)
C10—C9—H9B	109.7	O17—Ba—C2^i	85.37 (5)
H9A—C9—H9B	108.2	O5—Ba—C2^i	124.38 (5)
O9—C10—O10	124.2 (2)	O2^i—Ba—C2^i	22.38 (5)
O9—C10—C9	118.9 (2)	O6—Ba—C2^i	80.55 (5)
O10—C10—C9	116.8 (2)	O5^iii—Ba—C2^i	150.02 (5)
N2—C11—C12	113.35 (19)	O1^i—Ba—C2^i	21.19 (5)
N2—C11—H11A	108.9	C6—Ba—C2^i	102.46 (6)
C12—C11—H11A	108.9	Ba—O15—H15A	126 (2)
N2—C11—H11B	108.9	Ba—O15—H15B	125 (3)
C12—C11—H11B	108.9	H15A—O15—H15B	104 (3)
H11A—C11—H11B	107.7	Ba—O16—H16A	122 (3)
O11—C12—O12	123.9 (2)	Ba—O16—H16B	127 (2)
O11—C12—C11	119.0 (2)	H16A—O16—H16B	101 (3)
O12—C12—C11	117.13 (19)	Ba—O17—H17A	109 (2)
C5—N1—C1	113.66 (17)	Ba—O17—H17B	109 (2)
C5—N1—C3	111.45 (18)	H17A—O17—H17B	110 (3)
C1—N1—C3	111.95 (18)	H18A—O18—H18B	99 (3)
C5—N1—Cr1	107.03 (13)	H19A—O19—H19B	109 (3)
C1—N1—Cr1	105.34 (13)	H20A—O20—H20B	109 (3)
N1—C1—C2—O1	174.9 (2)	O12—Cr2—O8—C8	92.42 (16)
N1—C1—C2—O2	−7.1 (3)	N2—Cr2—O8—C8	8.29 (15)
N1—C3—C4—O3	170.2 (2)	Cr2^ii—Cr2—O8—C8	−131.08 (15)
N1—C3—C4—O4	−10.6 (3)	O10—C10—O9—Ba^iv	−127.6 (3)
N1—C5—C6—O5	−173.2 (2)	C9—C10—O9—Ba^iv	55.5 (4)
N1—C5—C6—O6	9.9 (3)	O9—C10—O10—Cr2	−163.92 (18)
N1—C5—C6—Ba	98.4 (5)	C9—C10—O10—Cr2	13.1 (2)
N2—C7—C8—O7	149.1 (2)	O14—Cr2—O10—C10	72.98 (16)
N2—C7—C8—O8	−32.7 (3)	O14^ii—Cr2—O10—C10	155.95 (15)
N2—C9—C10—O9	−168.27 (19)	O12—Cr2—O10—C10	−109.64 (16)
N2—C9—C10—O10	14.6 (3)	O8—Cr2—O10—C10	−17.8 (3)
N2—C11—C12—O11	176.8 (2)	N2—Cr2—O10—C10	−25.68 (15)
N2—C11—C12—O12	−4.4 (3)	Cr2^ii—Cr2—O10—C10	114.43 (15)
C6—C5—N1—C1	−138.0 (2)	O12—C12—O11—Ba	−86.3 (3)
C6—C5—N1—C3	94.4 (2)	C11—C12—O11—Ba	92.4 (3)
C6—C5—N1—Cr1	−22.1 (2)	O11—C12—O12—Cr2	−172.78 (19)
C2—C1—N1—C5	144.98 (19)	C11—C12—O12—Cr2	8.5 (3)
C2—C1—N1—C3	−87.7 (2)	O10—Cr2—O12—C12	74.23 (17)
C2—C1—N1—Cr1	28.1 (2)	O14^ii—Cr2—O12—C12	169.58 (16)
C4—C3—N1—C5	−107.2 (2)	O8—Cr2—O12—C12	−89.83 (17)
C4—C3—N1—C1	124.3 (2)	N2—Cr2—O12—C12	−7.35 (17)
C4—C3—N1—Cr1	9.4 (2)	Cr2^ii—Cr2—O12—C12	167.76 (13)
O4—Cr1—N1—C5	114.03 (15)	O4—Cr1—O13—Cr1^i	179.31 (8)
O13^i—Cr1—N1—C5	−66.44 (15)	O13^i—Cr1—O13—Cr1^i	0.0
O2—Cr1—N1—C5	−151.91 (15)	O2—Cr1—O13—Cr1^i	85.80 (8)
O6—Cr1—N1—C5	21.13 (14)	O6—Cr1—O13—Cr1^i	−88.39 (7)
Cr1^i—Cr1—N1—C5	−63.85 (17)	O10—Cr2—O14—Cr2^ii	95.62 (7)
O4—Cr1—N1—C1	−124.70 (14)	O14^ii—Cr2—O14—Cr2^ii	0.0
O13^i—Cr1—N1—C1	54.84 (14)	O8—Cr2—O14—Cr2^ii	−100.35 (8)
O2—Cr1—N1—C1	−30.63 (13)	N2—Cr2—O14—Cr2^ii	176.87 (8)
O6—Cr1—N1—C1	142.41 (14)	C12—O11—Ba—O9^iv	−142.3 (2)
Cr1^i—Cr1—N1—C1	57.42 (17)	C12—O11—Ba—O16	−138.2 (2)
O4—Cr1—N1—C3	−5.48 (14)	C12—O11—Ba—O15	−65.9 (2)
O13^i—Cr1—N1—C3	174.06 (14)	C12—O11—Ba—O17	65.6 (3)
O2—Cr1—N1—C3	88.59 (14)	C12—O11—Ba—O5	13.2 (2)
O6—Cr1—N1—C3	−98.37 (14)	C12—O11—Ba—O2^i	132.1 (3)
Cr1^i—Cr1—N1—C3	176.64 (10)	C12—O11—Ba—O6	60.3 (2)
C10—C9—N2—C7	−147.12 (19)	C12—O11—Ba—O5^iii	−32.9 (3)
C10—C9—N2—C11	84.4 (2)	C12—O11—Ba—O1^i	151.7 (2)
C10—C9—N2—Cr2	−31.7 (2)	C12—O11—Ba—C6	36.5 (2)
C8—C7—N2—C9	150.67 (19)	C12—O11—Ba—C2^i	141.8 (2)
C8—C7—N2—C11	−81.2 (2)	C6—O5—Ba—O9^iv	114.54 (14)
C8—C7—N2—Cr2	35.7 (2)	Ba^iii—O5—Ba—O9^iv	−105.82 (7)
C12—C11—N2—C9	−115.6 (2)	C6—O5—Ba—O16	−127.95 (14)
C12—C11—N2—C7	114.0 (2)	Ba^iii—O5—Ba—O16	11.69 (10)
C12—C11—N2—Cr2	−1.4 (2)	C6—O5—Ba—O11	80.05 (14)
O14—Cr2—N2—C9	−55.31 (14)	Ba^iii—O5—Ba—O11	−140.31 (7)
O10—Cr2—N2—C9	30.95 (13)	C6—O5—Ba—O15	156.24 (15)
O12—Cr2—N2—C9	122.64 (14)	Ba^iii—O5—Ba—O15	−64.12 (6)
O8—Cr2—N2—C9	−146.87 (14)	C6—O5—Ba—O17	−70.09 (14)
Cr2^ii—Cr2—N2—C9	−52.09 (17)	Ba^iii—O5—Ba—O17	69.55 (6)
O14—Cr2—N2—C7	66.82 (14)	C6—O5—Ba—O2^i	24.41 (14)
O10—Cr2—N2—C7	153.08 (14)	Ba^iii—O5—Ba—O2^i	164.05 (5)
O12—Cr2—N2—C7	−115.23 (14)	C6—O5—Ba—O6	−7.71 (13)
O8—Cr2—N2—C7	−24.74 (13)	Ba^iii—O5—Ba—O6	131.93 (9)
Cr2^ii—Cr2—N2—C7	70.04 (16)	C6—O5—Ba—O5^iii	−139.64 (16)
O14—Cr2—N2—C11	−173.67 (14)	Ba^iii—O5—Ba—O5^iii	0.0
O10—Cr2—N2—C11	−87.41 (15)	C6—O5—Ba—O1^i	−10.21 (17)
O12—Cr2—N2—C11	4.28 (15)	Ba^iii—O5—Ba—O1^i	129.43 (6)
O8—Cr2—N2—C11	94.77 (15)	Ba^iii—O5—Ba—C6	139.64 (16)
Cr2^ii—Cr2—N2—C11	−170.45 (11)	C6—O5—Ba—C2^i	9.41 (16)
O2—C2—O1—Ba^i	−4.0 (2)	Ba^iii—O5—Ba—C2^i	149.05 (6)
C1—C2—O1—Ba^i	173.85 (19)	C6—O6—Ba—O9^iv	−105.98 (14)
O1—C2—O2—Cr1	157.83 (19)	Cr1—O6—Ba—O9^iv	33.18 (15)
C1—C2—O2—Cr1	−20.2 (2)	C6—O6—Ba—O16	126.98 (13)
Ba^i—C2—O2—Cr1	153.51 (14)	Cr1—O6—Ba—O16	−93.86 (13)
O1—C2—O2—Ba^i	4.3 (3)	C6—O6—Ba—O11	−71.26 (13)
C1—C2—O2—Ba^i	−173.66 (16)	Cr1—O6—Ba—O11	67.90 (12)
O4—Cr1—O2—C2	113.77 (16)	C6—O6—Ba—O15	−10.34 (14)
O13—Cr1—O2—C2	−154.57 (15)	Cr1—O6—Ba—O15	128.82 (11)
O13^i—Cr1—O2—C2	−71.61 (16)	C6—O6—Ba—O17	112.36 (14)
O6—Cr1—O2—C2	5.4 (3)	Cr1—O6—Ba—O17	−108.47 (12)
N1—Cr1—O2—C2	29.47 (16)	C6—O6—Ba—O5	7.28 (12)
Cr1^i—Cr1—O2—C2	−112.55 (15)	Cr1—O6—Ba—O5	146.44 (15)
O4—Cr1—O2—Ba^i	−107.35 (11)	C6—O6—Ba—O2^i	−139.30 (14)
O13—Cr1—O2—Ba^i	−15.69 (12)	Cr1—O6—Ba—O2^i	−0.14 (11)
O13^i—Cr1—O2—Ba^i	67.27 (11)	C6—O6—Ba—O5^iii	51.97 (13)
O6—Cr1—O2—Ba^i	144.3 (2)	Cr1—O6—Ba—O5^iii	−168.87 (11)
N1—Cr1—O2—Ba^i	168.35 (12)	C6—O6—Ba—O1^i	−174.34 (13)
Cr1^i—Cr1—O2—Ba^i	26.33 (10)	Cr1—O6—Ba—O1^i	−35.17 (12)
O3—C4—O4—Cr1	−175.03 (18)	Cr1—O6—Ba—C6	139.2 (2)
C3—C4—O4—Cr1	5.8 (3)	C6—O6—Ba—C2^i	−158.46 (13)
O13—Cr1—O4—C4	177.64 (17)	Cr1—O6—Ba—C2^i	−19.30 (11)
O2—Cr1—O4—C4	−81.25 (17)	O5—C6—Ba—O9^iv	−90.44 (15)
O6—Cr1—O4—C4	82.49 (17)	O6—C6—Ba—O9^iv	103.39 (14)
N1—Cr1—O4—C4	0.04 (17)	C5—C6—Ba—O9^iv	6.9 (6)
Cr1^i—Cr1—O4—C4	178.27 (13)	O5—C6—Ba—O16	81.31 (17)
O6—C6—O5—Ba	14.8 (2)	O6—C6—Ba—O16	−84.86 (16)
C5—C6—O5—Ba	−161.90 (18)	C5—C6—Ba—O16	178.7 (5)
O6—C6—O5—Ba^iii	−112.2 (2)	O5—C6—Ba—O11	−92.21 (14)
C5—C6—O5—Ba^iii	71.1 (3)	O6—C6—Ba—O11	101.62 (13)
Ba—C6—O5—Ba^iii	−126.96 (17)	C5—C6—Ba—O11	5.2 (5)
O5—C6—O6—Cr1	−167.73 (18)	O5—C6—Ba—O15	−22.96 (14)
C5—C6—O6—Cr1	9.1 (3)	O6—C6—Ba—O15	170.87 (13)
Ba—C6—O6—Cr1	−153.33 (13)	C5—C6—Ba—O15	74.4 (5)
O5—C6—O6—Ba	−14.4 (2)	O5—C6—Ba—O17	105.98 (14)
C5—C6—O6—Ba	162.39 (18)	O6—C6—Ba—O17	−60.19 (13)
O4—Cr1—O6—C6	−102.15 (16)	C5—C6—Ba—O17	−156.6 (6)
O13—Cr1—O6—C6	166.64 (16)	O6—C6—Ba—O5	−166.2 (2)
O13^i—Cr1—O6—C6	83.10 (16)	C5—C6—Ba—O5	97.4 (6)
O2—Cr1—O6—C6	6.3 (3)	O5—C6—Ba—O2^i	−156.60 (14)
N1—Cr1—O6—C6	−17.63 (16)	O6—C6—Ba—O2^i	37.23 (13)
Cr1^i—Cr1—O6—C6	124.68 (15)	C5—C6—Ba—O2^i	−59.2 (5)
O4—Cr1—O6—Ba	124.21 (12)	O5—C6—Ba—O6	166.2 (2)
O13—Cr1—O6—Ba	33.00 (12)	C5—C6—Ba—O6	−96.4 (6)
O13^i—Cr1—O6—Ba	−50.53 (12)	O5—C6—Ba—O5^iii	37.13 (15)
O2—Cr1—O6—Ba	−127.3 (2)	O6—C6—Ba—O5^iii	−129.05 (13)
N1—Cr1—O6—Ba	−151.27 (13)	C5—C6—Ba—O5^iii	134.5 (5)
Cr1^i—Cr1—O6—Ba	−8.96 (11)	O5—C6—Ba—O1^i	172.57 (12)
O7—C8—O8—Cr2	−170.76 (18)	O6—C6—Ba—O1^i	6.40 (14)
C7—C8—O8—Cr2	11.2 (2)	C5—C6—Ba—O1^i	−90.0 (5)
O14—Cr2—O8—C8	−89.64 (16)	O5—C6—Ba—C2^i	−172.06 (13)
O10—Cr2—O8—C8	0.4 (3)	O6—C6—Ba—C2^i	21.77 (14)
O14^ii—Cr2—O8—C8	−173.24 (15)	C5—C6—Ba—C2^i	−74.7 (5)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O15—H15A···O17^iii	0.80 (3)	2.18 (3)	2.955 (3)	164 (3)
O15—H15B···O20^v	0.76 (3)	2.08 (4)	2.822 (3)	169 (3)
O16—H16A···O7^iii	0.76 (3)	2.11 (3)	2.820 (3)	155 (3)
O16—H16B···O18^vi	0.79 (3)	2.56 (3)	3.015 (3)	119 (3)
O16—H16B···O18	0.79 (3)	2.26 (3)	2.909 (3)	140 (3)
O16—H16B···O18^vi	0.79 (3)	2.56 (3)	3.015 (3)	119 (3)
O17—H17A···O7^iii	0.79 (3)	2.05 (3)	2.835 (3)	172 (3)
O17—H17B···O19	0.80 (3)	1.96 (3)	2.759 (3)	175 (3)
O18—H18A···O9^iv	0.78 (3)	2.05 (4)	2.793 (3)	161 (3)
O18—H18B···O8^vii	0.81 (3)	2.16 (4)	2.967 (3)	174 (3)
O19—H19A···O20	0.79 (3)	2.00 (4)	2.784 (3)	168 (3)
O19—H19B···O13	0.82 (3)	2.08 (4)	2.884 (3)	168 (3)
O20—H20A···O3^viii	0.81 (3)	2.00 (3)	2.807 (3)	171 (3)
O20—H20B···O3	0.77 (3)	2.12 (3)	2.887 (3)	172 (3)
O20—H20B···O4	0.77 (3)	2.54 (3)	3.110 (3)	132 (3)
O13—H13···O12^i	0.71 (3)	2.09 (3)	2.772 (2)	163 (3)
O14—H14···O19^ix	0.72 (3)	2.01 (3)	2.721 (2)	171 (4)

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