Crystal structure of bis­[cis-(1,4,8,11-tetra­aza­cyclo­tetra­deca­ne-κ⁴N)bis(thio­cyanato-κN)chrom­ium(III)] dichromate monohydrate from synchrotron X-ray diffraction data

The asymmetric unit of the title compound comprises of one complex cation, one half of a Cr₂O₇²⁻ anion and one half of a water mol­ecule. The Cr^III ion has a distorted octa­hedral coordination by four N atoms of the cyclam ligand and by two N-bonded NCS groups in cis positions; the conformation of the dichromate anion is staggered.

Key indicators

• Single-crystal synchrotron study
• T = 243 K
• Mean [sigma](C-C) = 0.004 Å
• Disorder in solvent or counterion
• R factor = 0.046
• wR factor = 0.148
• Data-to-parameter ratio = 23.6

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT242_ALERT_2_C Low    'MainMol' Ueq as Compared to Neighbors of       C12A Check
PLAT244_ALERT_4_C Low    'Solvent' Ueq as Compared to Neighbors of       Cr2B Check
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      2.747 Check
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         10 Report
PLAT934_ALERT_3_C Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          1 Check
PLAT975_ALERT_2_C Check Calcd Residual Density  1.03A From     O2B       0.46 eA-3

Alert level G
ABSMU01_ALERT_1_G  Calculation of _exptl_absorpt_correction_mu
                not performed for this radiation type.
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          2 Note
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          4 Report
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ...       2.00 Check
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          1 Report
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          1 Report
PLAT173_ALERT_4_G The CIF-Embedded .res File Contains DANG Records          1 Report
PLAT230_ALERT_2_G Hirshfeld Test Diff for    S1A    --  C11A    ..        5.7 s.u.
PLAT300_ALERT_4_G Atom Site Occupancy of <O1B1   is Constrained at       0.25 Check
PLAT300_ALERT_4_G Atom Site Occupancy of <O1B2   is Constrained at       0.25 Check
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  2)..          9 % Note
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         21 Note
PLAT793_ALERT_4_G The Model has Chirality at N1A     (Centro SPGR)          S Verify
PLAT793_ALERT_4_G The Model has Chirality at N2A     (Centro SPGR)          S Verify
PLAT793_ALERT_4_G The Model has Chirality at N3A     (Centro SPGR)          S Verify
PLAT793_ALERT_4_G The Model has Chirality at N4A     (Centro SPGR)          S Verify
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............          3 Note
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          2 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ...          4 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          1 Note

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   6 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  21 ALERT level G = General information/check it is not something unexpected

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

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Computing details

Data collection: PAL BL2D-SMDC (Shin et al., 2016); cell refinement: HKL3000sm (Otwinowski & Minor, 1997); data reduction: HKL3000sm (Otwinowski & Minor, 1997); program(s) used to solve structure: SHELXT2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2016 (Sheldrick, 2015b); molecular graphics: DIAMOND 4 (Putz & Brandenburg, 2014); software used to prepare material for publication: publCIF (Westrip,2010).

Bis[cis-(1,4,8,11-tetraazacyclotetradecane-κ⁴N)bis(thiocyanato-κN)chromium(III)] dichromate monohydrate

Crystal data

[Cr(NCS)2(C10H24N4)]2[Cr2O7]·H2O	F(000) = 2008
Mr = 971.00	Dx = 1.650 Mg m^−3
Monoclinic, C2/c	Synchrotron radiation, λ = 0.620 Å
a = 16.044 (2) Å	Cell parameters from 51334 reflections
b = 16.221 (2) Å	θ = 0.4–33.6°
c = 15.041 (2) Å	µ = 0.92 mm^−1
β = 93.335 (3)°	T = 243 K
V = 3907.8 (9) Å^3	Block, orange
Z = 4	0.04 × 0.03 × 0.02 mm

Data collection

ADSC Q210 CCD area detector diffractometer	4156 reflections with I > 2σ(I)
Radiation source: PLSII 2D bending magnet	Rint = 0.018
ω scan	θmax = 26.0°, θmin = 1.6°
Absorption correction: empirical (using intensity measurements) (HKL3000sm Scalepack; Otwinowski & Minor, 1997)	h = −22→22
Tmin = 0.799, Tmax = 1.000	k = −22→22
11326 measured reflections	l = −21→21
5767 independent reflections

Refinement

Refinement on F^2	Hydrogen site location: mixed
Least-squares matrix: full	H atoms treated by a mixture of independent and constrained refinement
R[F^2 > 2σ(F^2)] = 0.046	w = 1/[σ^2(Fo^2) + (0.0961P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.148	(Δ/σ)max = 0.001
S = 1.06	Δρmax = 1.07 e Å^−3
5767 reflections	Δρmin = −0.73 e Å^−3
244 parameters	Extinction correction: SHELXL-2016/6 (Sheldrick 2015), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
3 restraints	Extinction coefficient: 0.0074 (7)

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cr1A	0.21438 (2)	0.57578 (2)	0.25925 (2)	0.03091 (13)
S1A	0.04950 (5)	0.36485 (4)	0.11771 (4)	0.04880 (19)
S2A	0.10063 (7)	0.74359 (5)	0.02581 (6)	0.0745 (3)
N1A	0.12183 (13)	0.61482 (13)	0.34086 (12)	0.0382 (4)
H1A	0.079016	0.642089	0.300936	0.046*
N2A	0.27533 (14)	0.68147 (13)	0.31024 (13)	0.0434 (5)
H2A	0.316020	0.664275	0.358709	0.052*
N3A	0.32354 (14)	0.54328 (15)	0.19902 (14)	0.0446 (5)
H3A	0.306385	0.502794	0.152215	0.054*
N4A	0.25948 (13)	0.49636 (12)	0.35970 (12)	0.0346 (4)
H4A	0.288918	0.530211	0.406434	0.041*
N5A	0.15160 (14)	0.48029 (13)	0.20628 (13)	0.0413 (5)
N6A	0.17022 (15)	0.64396 (14)	0.15798 (14)	0.0438 (5)
C1A	0.15574 (19)	0.68028 (17)	0.40197 (18)	0.0494 (6)
H1A1	0.188173	0.655601	0.452403	0.059*
H1A2	0.110059	0.712466	0.425097	0.059*
C2A	0.2102 (2)	0.73442 (17)	0.34991 (19)	0.0529 (7)
H2A1	0.237031	0.776231	0.388958	0.063*
H2A2	0.176737	0.762617	0.302565	0.063*
C3A	0.3207 (2)	0.73028 (18)	0.24429 (19)	0.0538 (7)
H3A1	0.341165	0.781628	0.272119	0.065*
H3A2	0.282160	0.744693	0.193779	0.065*
C4A	0.39357 (19)	0.6825 (2)	0.2110 (2)	0.0590 (8)
H4A1	0.428513	0.663492	0.262585	0.071*
H4A2	0.427404	0.720062	0.176952	0.071*
C5A	0.3701 (2)	0.6088 (2)	0.15325 (18)	0.0562 (7)
H5A1	0.335888	0.627816	0.101176	0.067*
H5A2	0.421255	0.584763	0.131733	0.067*
C6A	0.37777 (18)	0.49700 (19)	0.26556 (18)	0.0504 (6)
H6A1	0.409094	0.535645	0.304869	0.061*
H6A2	0.417792	0.463030	0.235079	0.061*
C7A	0.32269 (18)	0.44260 (17)	0.31975 (18)	0.0461 (6)
H7A1	0.294855	0.400899	0.281353	0.055*
H7A2	0.356505	0.414318	0.366772	0.055*
C8A	0.19634 (16)	0.44486 (15)	0.40364 (16)	0.0410 (5)
H8A1	0.225168	0.408506	0.447454	0.049*
H8A2	0.166940	0.410082	0.358709	0.049*
C9A	0.13381 (18)	0.49627 (17)	0.44937 (16)	0.0446 (6)
H9A1	0.164157	0.532275	0.492398	0.053*
H9A2	0.098970	0.459365	0.483051	0.053*
C10A	0.07670 (17)	0.54960 (17)	0.38902 (17)	0.0441 (6)
H10A	0.046651	0.514150	0.345211	0.053*
H10B	0.035225	0.575948	0.425015	0.053*
C11A	0.10820 (16)	0.43251 (14)	0.16879 (14)	0.0354 (5)
C12A	0.14135 (15)	0.68562 (15)	0.10176 (15)	0.0376 (5)
Cr2B	0.43256 (3)	0.58043 (3)	0.52084 (3)	0.04068 (14)
O1B1	0.5133 (5)	0.5087 (6)	0.5160 (6)	0.0703 (17)	0.25
O1B2	0.5133 (5)	0.5087 (6)	0.5160 (6)	0.0703 (17)	0.25
O2B	0.46377 (19)	0.62450 (18)	0.61164 (14)	0.0817 (8)
O3B	0.43108 (16)	0.64288 (14)	0.43819 (14)	0.0686 (6)
O4B	0.33924 (14)	0.54580 (18)	0.52960 (14)	0.0737 (7)
O1W	0.500000	0.75939 (19)	0.750000	0.0587 (8)
H1OW	0.483 (2)	0.7293 (10)	0.7074 (11)	0.088*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cr1A	0.0380 (2)	0.0291 (2)	0.02458 (18)	−0.00533 (14)	−0.00667 (13)	0.00188 (12)
S1A	0.0635 (4)	0.0365 (3)	0.0439 (3)	−0.0122 (3)	−0.0183 (3)	−0.0014 (3)
S2A	0.1159 (8)	0.0473 (4)	0.0554 (5)	0.0173 (5)	−0.0380 (5)	0.0057 (4)
N1A	0.0448 (11)	0.0365 (11)	0.0325 (9)	−0.0010 (9)	−0.0040 (8)	0.0010 (8)
N2A	0.0535 (12)	0.0377 (11)	0.0372 (10)	−0.0140 (9)	−0.0116 (9)	0.0014 (9)
N3A	0.0447 (12)	0.0561 (13)	0.0328 (10)	−0.0070 (10)	0.0005 (8)	0.0015 (9)
N4A	0.0430 (10)	0.0318 (9)	0.0282 (8)	−0.0009 (8)	−0.0035 (7)	0.0029 (7)
N5A	0.0519 (12)	0.0368 (11)	0.0337 (9)	−0.0103 (9)	−0.0092 (8)	−0.0011 (8)
N6A	0.0552 (13)	0.0402 (12)	0.0343 (10)	−0.0057 (9)	−0.0104 (9)	0.0065 (8)
C1A	0.0675 (18)	0.0390 (13)	0.0409 (13)	−0.0006 (12)	−0.0021 (12)	−0.0068 (11)
C2A	0.075 (2)	0.0344 (13)	0.0481 (14)	−0.0057 (13)	−0.0049 (13)	−0.0066 (11)
C3A	0.0632 (18)	0.0456 (15)	0.0511 (15)	−0.0241 (13)	−0.0085 (13)	0.0059 (12)
C4A	0.0543 (17)	0.071 (2)	0.0515 (15)	−0.0223 (15)	−0.0041 (13)	0.0133 (14)
C5A	0.0542 (16)	0.072 (2)	0.0432 (14)	−0.0119 (15)	0.0063 (12)	0.0119 (14)
C6A	0.0456 (14)	0.0634 (17)	0.0422 (13)	0.0067 (13)	0.0018 (11)	0.0010 (13)
C7A	0.0494 (14)	0.0466 (14)	0.0418 (13)	0.0099 (12)	−0.0011 (11)	0.0019 (11)
C8A	0.0526 (14)	0.0347 (12)	0.0351 (11)	−0.0056 (10)	−0.0029 (10)	0.0099 (9)
C9A	0.0524 (15)	0.0485 (14)	0.0329 (11)	−0.0050 (12)	0.0027 (10)	0.0081 (10)
C10A	0.0446 (13)	0.0479 (14)	0.0397 (12)	−0.0025 (11)	0.0004 (10)	0.0054 (11)
C11A	0.0472 (13)	0.0308 (11)	0.0273 (10)	−0.0001 (9)	−0.0068 (9)	0.0033 (8)
C12A	0.0463 (13)	0.0354 (12)	0.0300 (10)	−0.0024 (10)	−0.0068 (9)	−0.0036 (9)
Cr2B	0.0457 (2)	0.0434 (3)	0.0319 (2)	0.00024 (17)	−0.00628 (16)	0.00294 (15)
O1B1	0.060 (5)	0.063 (4)	0.087 (6)	0.014 (3)	0.000 (3)	−0.009 (4)
O1B2	0.060 (5)	0.063 (4)	0.087 (6)	0.014 (3)	0.000 (3)	−0.009 (4)
O2B	0.107 (2)	0.0956 (19)	0.0407 (11)	−0.0337 (16)	−0.0147 (12)	−0.0019 (12)
O3B	0.0960 (18)	0.0621 (14)	0.0461 (11)	0.0021 (13)	−0.0096 (11)	0.0156 (10)
O4B	0.0511 (12)	0.122 (2)	0.0466 (11)	−0.0224 (13)	−0.0071 (9)	−0.0004 (13)
O1W	0.076 (2)	0.0548 (17)	0.0435 (15)	0.000	−0.0078 (14)	0.000

Geometric parameters (Å, º)

Cr1A—N6A	1.980 (2)	C3A—H3A2	0.9800
Cr1A—N5A	1.989 (2)	C4A—C5A	1.512 (4)
Cr1A—N1A	2.080 (2)	C4A—H4A1	0.9800
Cr1A—N4A	2.0829 (19)	C4A—H4A2	0.9800
Cr1A—N3A	2.086 (2)	C5A—H5A1	0.9800
Cr1A—N2A	2.097 (2)	C5A—H5A2	0.9800
S1A—C11A	1.612 (2)	C6A—C7A	1.519 (4)
S2A—C12A	1.590 (2)	C6A—H6A1	0.9800
N1A—C1A	1.487 (3)	C6A—H6A2	0.9800
N1A—C10A	1.493 (3)	C7A—H7A1	0.9800
N1A—H1A	0.9900	C7A—H7A2	0.9800
N2A—C3A	1.492 (3)	C8A—C9A	1.502 (4)
N2A—C2A	1.502 (4)	C8A—H8A1	0.9800
N2A—H2A	0.9900	C8A—H8A2	0.9800
N3A—C6A	1.490 (3)	C9A—C10A	1.522 (4)
N3A—C5A	1.491 (4)	C9A—H9A1	0.9800
N3A—H3A	0.9900	C9A—H9A2	0.9800
N4A—C7A	1.490 (3)	C10A—H10A	0.9800
N4A—C8A	1.496 (3)	C10A—H10B	0.9800
N4A—H4A	0.9900	Cr2B—O2B	1.596 (2)
N5A—C11A	1.165 (3)	Cr2B—O3B	1.603 (2)
N6A—C12A	1.158 (3)	Cr2B—O4B	1.612 (2)
C1A—C2A	1.493 (4)	Cr2B—O1B1	1.746 (9)
C1A—H1A1	0.9800	Cr2B—O1B2	1.746 (9)
C1A—H1A2	0.9800	Cr2B—O1B1^i	1.791 (9)
C2A—H2A1	0.9800	O1B1—O1B1^i	0.686 (9)
C2A—H2A2	0.9800	O1W—H1OW	0.839 (7)
C3A—C4A	1.511 (5)	O1W—H1OW^ii	0.839 (7)
C3A—H3A1	0.9800
N6A—Cr1A—N5A	88.66 (9)	C5A—C4A—H4A1	108.5
N6A—Cr1A—N1A	92.76 (9)	C3A—C4A—H4A2	108.5
N5A—Cr1A—N1A	96.39 (9)	C5A—C4A—H4A2	108.5
N6A—Cr1A—N4A	175.72 (8)	H4A1—C4A—H4A2	107.5
N5A—Cr1A—N4A	87.44 (8)	N3A—C5A—C4A	114.4 (2)
N1A—Cr1A—N4A	89.43 (8)	N3A—C5A—H5A1	108.7
N6A—Cr1A—N3A	94.53 (9)	C4A—C5A—H5A1	108.7
N5A—Cr1A—N3A	92.73 (9)	N3A—C5A—H5A2	108.7
N1A—Cr1A—N3A	168.45 (8)	C4A—C5A—H5A2	108.7
N4A—Cr1A—N3A	83.89 (8)	H5A1—C5A—H5A2	107.6
N6A—Cr1A—N2A	87.88 (8)	N3A—C6A—C7A	108.5 (2)
N5A—Cr1A—N2A	176.30 (9)	N3A—C6A—H6A1	110.0
N1A—Cr1A—N2A	82.47 (8)	C7A—C6A—H6A1	110.0
N4A—Cr1A—N2A	96.05 (8)	N3A—C6A—H6A2	110.0
N3A—Cr1A—N2A	88.86 (9)	C7A—C6A—H6A2	110.0
C1A—N1A—C10A	112.12 (19)	H6A1—C6A—H6A2	108.4
C1A—N1A—Cr1A	109.52 (16)	N4A—C7A—C6A	107.9 (2)
C10A—N1A—Cr1A	116.98 (17)	N4A—C7A—H7A1	110.1
C1A—N1A—H1A	105.8	C6A—C7A—H7A1	110.1
C10A—N1A—H1A	105.8	N4A—C7A—H7A2	110.1
Cr1A—N1A—H1A	105.8	C6A—C7A—H7A2	110.1
C3A—N2A—C2A	109.8 (2)	H7A1—C7A—H7A2	108.4
C3A—N2A—Cr1A	115.22 (16)	N4A—C8A—C9A	112.3 (2)
C2A—N2A—Cr1A	107.01 (16)	N4A—C8A—H8A1	109.1
C3A—N2A—H2A	108.2	C9A—C8A—H8A1	109.1
C2A—N2A—H2A	108.2	N4A—C8A—H8A2	109.1
Cr1A—N2A—H2A	108.2	C9A—C8A—H8A2	109.1
C6A—N3A—C5A	112.4 (2)	H8A1—C8A—H8A2	107.9
C6A—N3A—Cr1A	107.93 (15)	C8A—C9A—C10A	116.0 (2)
C5A—N3A—Cr1A	118.5 (2)	C8A—C9A—H9A1	108.3
C6A—N3A—H3A	105.7	C10A—C9A—H9A1	108.3
C5A—N3A—H3A	105.7	C8A—C9A—H9A2	108.3
Cr1A—N3A—H3A	105.7	C10A—C9A—H9A2	108.3
C7A—N4A—C8A	110.21 (19)	H9A1—C9A—H9A2	107.4
C7A—N4A—Cr1A	106.58 (14)	N1A—C10A—C9A	113.6 (2)
C8A—N4A—Cr1A	116.75 (15)	N1A—C10A—H10A	108.8
C7A—N4A—H4A	107.7	C9A—C10A—H10A	108.8
C8A—N4A—H4A	107.7	N1A—C10A—H10B	108.8
Cr1A—N4A—H4A	107.7	C9A—C10A—H10B	108.8
C11A—N5A—Cr1A	170.5 (2)	H10A—C10A—H10B	107.7
C12A—N6A—Cr1A	176.3 (2)	N5A—C11A—S1A	178.8 (2)
N1A—C1A—C2A	107.5 (2)	N6A—C12A—S2A	179.0 (3)
N1A—C1A—H1A1	110.2	O2B—Cr2B—O3B	111.73 (13)
C2A—C1A—H1A1	110.2	O2B—Cr2B—O4B	109.44 (13)
N1A—C1A—H1A2	110.2	O3B—Cr2B—O4B	108.17 (13)
C2A—C1A—H1A2	110.2	O2B—Cr2B—O1B1	97.9 (2)
H1A1—C1A—H1A2	108.5	O3B—Cr2B—O1B1	111.5 (4)
C1A—C2A—N2A	108.3 (2)	O4B—Cr2B—O1B1	117.8 (3)
C1A—C2A—H2A1	110.0	O2B—Cr2B—O1B2	97.9 (2)
N2A—C2A—H2A1	110.0	O3B—Cr2B—O1B2	111.5 (4)
C1A—C2A—H2A2	110.0	O4B—Cr2B—O1B2	117.8 (3)
N2A—C2A—H2A2	110.0	O2B—Cr2B—O1B1^i	119.5 (2)
H2A1—C2A—H2A2	108.4	O3B—Cr2B—O1B1^i	104.8 (4)
N2A—C3A—C4A	111.4 (2)	O4B—Cr2B—O1B1^i	102.3 (3)
N2A—C3A—H3A1	109.3	O1B1—Cr2B—O1B1^i	22.3 (3)
C4A—C3A—H3A1	109.3	O1B2—Cr2B—O1B1^i	22.3 (3)
N2A—C3A—H3A2	109.3	O1B1^i—O1B1—Cr2B	82.5 (15)
C4A—C3A—H3A2	109.3	O1B1^i—O1B1—Cr2B^i	75.2 (15)
H3A1—C3A—H3A2	108.0	Cr2B—O1B1—Cr2B^i	157.7 (3)
C3A—C4A—C5A	115.1 (2)	Cr2B—O1B2—Cr2B^i	157.7 (3)
C3A—C4A—H4A1	108.5	H1OW—O1W—H1OW^ii	109 (2)
C10A—N1A—C1A—C2A	171.4 (2)	C7A—N4A—C8A—C9A	176.9 (2)
Cr1A—N1A—C1A—C2A	39.8 (3)	Cr1A—N4A—C8A—C9A	−61.4 (2)
N1A—C1A—C2A—N2A	−55.7 (3)	N4A—C8A—C9A—C10A	65.3 (3)
C3A—N2A—C2A—C1A	169.5 (2)	C1A—N1A—C10A—C9A	−69.4 (3)
Cr1A—N2A—C2A—C1A	43.8 (2)	Cr1A—N1A—C10A—C9A	58.4 (3)
C2A—N2A—C3A—C4A	173.1 (2)	C8A—C9A—C10A—N1A	−64.1 (3)
Cr1A—N2A—C3A—C4A	−66.0 (3)	O2B—Cr2B—O1B1—O1B1^i	166.3 (18)
N2A—C3A—C4A—C5A	68.6 (3)	O3B—Cr2B—O1B1—O1B1^i	−76.5 (19)
C6A—N3A—C5A—C4A	−72.0 (3)	O4B—Cr2B—O1B1—O1B1^i	49 (2)
Cr1A—N3A—C5A—C4A	55.0 (3)	O2B—Cr2B—O1B1—Cr2B^i	166.3 (18)
C3A—C4A—C5A—N3A	−62.5 (4)	O3B—Cr2B—O1B1—Cr2B^i	−76.5 (19)
C5A—N3A—C6A—C7A	170.2 (2)	O4B—Cr2B—O1B1—Cr2B^i	49 (2)
Cr1A—N3A—C6A—C7A	37.7 (3)	O1B1^i—Cr2B—O1B1—Cr2B^i	0.004 (6)
C8A—N4A—C7A—C6A	172.4 (2)	O2B—Cr2B—O1B2—Cr2B^i	166.3 (18)
Cr1A—N4A—C7A—C6A	44.8 (2)	O3B—Cr2B—O1B2—Cr2B^i	−76.5 (19)
N3A—C6A—C7A—N4A	−55.9 (3)	O4B—Cr2B—O1B2—Cr2B^i	49 (2)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1A—H1A···O1W^iii	0.99	2.15	3.089 (3)	157
N2A—H2A···O3B	0.99	2.17	3.127 (3)	163
N3A—H3A···O4B^iv	0.99	2.10	2.953 (3)	143
N4A—H4A···O4B	0.99	1.99	2.904 (3)	152
O1W—H1OW···O2B	0.84 (1)	2.24 (1)	3.052 (3)	164 (2)

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