Crystal structure of di­ammonium bis­[tris­(oxamide dioxime-κ2N,N′)nickel(II)] bis­[tris­(oxalato-κ2O,O′)chromate(III)] 6.76-hydrate

Mbiangué, Y.A.; Bijvédé, A.; Kenfack Tsobnang, P.; Wenger, E.; Lecomte, C.

doi:10.1107/S2056989020013390

Crystal structure of diammonium bis[tris(oxamide dioxime-κ²N,N′)nickel(II)] bis[tris(oxalato-κ²O,O′)chromate(III)] 6.76-hydrate

Y. A. Mbiangué, A. Bijvédé, P. Kenfack Tsobnang, E. Wenger and C. Lecomte

In the structure of the title compound, [Ni(C₂H₆N₄O₂)₃]²⁺ cations and [Cr(C₂O₄)₃]^3– anions are ordered alternately into negatively charged hydrogen-bonded pillars running parallel to the a axis. These pillars delimit channels accommodating the charge-balancing NH₄⁺ cations as well as the water molecules of crystallization.

Keywords: crystal structure; tris(oxamide dioxime)nickel(II); tris(oxalato)chromate(III); hydrogen-bonded network; supramolecular assembly.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989020013390/wm5586sup1.cif Contains datablock I
	Structure factor file (CIF format) https://doi.org/10.1107/S2056989020013390/wm5586Isup2.hkl Contains datablock I

CCDC reference: 2032214

checkCIF report

Key indicators

Single-crystal X-ray study
T = 110 K
Mean (C-C) = 0.005 Å
H-atom completeness 63%
Disorder in solvent or counterion
R factor = 0.060
wR factor = 0.178
Data-to-parameter ratio = 14.1

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT043_ALERT_1_B Calculated and Reported Mol. Weight Differ by ..      10.87 Check
PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check
PLAT430_ALERT_2_B Short Inter D...A Contact  O1W      ..N1H      .       2.86 Ang.
                                                   -1+x,y,z  =      1_455 Check
PLAT430_ALERT_2_B Short Inter D...A Contact  O2W      ..O24      .       2.84 Ang.
                                                      x,y,z  =      1_555 Check
PLAT430_ALERT_2_B Short Inter D...A Contact  O3W      ..O4W      .       2.71 Ang.
                                                      x,y,z  =      1_555 Check
PLAT430_ALERT_2_B Short Inter D...A Contact  O5W      ..O20      .       2.74 Ang.
                                                      x,y,z  =      1_555 Check
PLAT430_ALERT_2_B Short Inter D...A Contact  O5W      ..O8W      .       2.82 Ang.
                                                   x,-1+y,z  =      1_545 Check
PLAT430_ALERT_2_B Short Inter D...A Contact  O6W      ..N2H      .       2.67 Ang.
                                                   -x,-y,-z  =      3_555 Check
PLAT430_ALERT_2_B Short Inter D...A Contact  O6W      ..O6W      .       2.72 Ang.
                                                   -x,-y,-z  =      3_555 Check
PLAT430_ALERT_2_B Short Inter D...A Contact  O6W      ..O8W      .       2.78 Ang.
                                                -1+x,-1+y,z  =      1_445 Check
PLAT430_ALERT_2_B Short Inter D...A Contact  O7W      ..O8W      .       2.73 Ang.
                                                   x,-1+y,z  =      1_545 Check
PLAT430_ALERT_2_B Short Inter D...A Contact  O7W      ..O23      .       2.81 Ang.
                                                      x,y,z  =      1_555 Check
PLAT430_ALERT_2_B Short Inter D...A Contact  O8W      ..O36      .       2.80 Ang.
                                                      x,y,z  =      1_555 Check
PLAT430_ALERT_2_B Short Inter D...A Contact  O15      ..N1H      .       2.74 Ang.
                                                      x,y,z  =      1_555 Check

Alert level C
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ     Please Check
PLAT044_ALERT_1_C Calculated and Reported Density Dx  Differ by ..     0.0239 Check
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...     Please Check
PLAT260_ALERT_2_C Large Average Ueq of Residue Including       N2H      0.126 Check
PLAT420_ALERT_2_C D-H Without Acceptor       N11      --H11A     .     Please Check
PLAT430_ALERT_2_C Short Inter D...A Contact  O4W      ..O31      .       2.87 Ang.
                                                      x,y,z  =      1_555 Check
PLAT430_ALERT_2_C Short Inter D...A Contact  O5W      ..O5W      .       2.88 Ang.
                                                  1-x,-y,-z  =      3_655 Check
PLAT480_ALERT_4_C Long H...A H-Bond Reported H4B      ..O35      .       2.65 Ang.
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          . Check
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          . Check
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          . Check
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          . Check
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          . Check
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          . Check
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          . Check
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          . Check
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          . Check
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          . Check
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          . Check
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          . Check
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.438 Check
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          4 Report
PLAT918_ALERT_3_C Reflection(s) with I(obs) much Smaller I(calc) .          1 Check
PLAT975_ALERT_2_C Check Calcd Resid. Dens.  0.97A   From O4W             0.62 eA-3
PLAT975_ALERT_2_C Check Calcd Resid. Dens.  0.82A   From N2H             0.61 eA-3
PLAT975_ALERT_2_C Check Calcd Resid. Dens.  0.98A   From O4W             0.52 eA-3
PLAT975_ALERT_2_C Check Calcd Resid. Dens.  1.00A   From O7W             0.52 eA-3
PLAT975_ALERT_2_C Check Calcd Resid. Dens.  0.75A   From N1H             0.46 eA-3
PLAT975_ALERT_2_C Check Calcd Resid. Dens.  0.79A   From O3W             0.43 eA-3
PLAT978_ALERT_2_C Number C-C Bonds with Positive Residual Density.          0 Info

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C24 H57.53 Cr2 N26 Ni2 O42.76
            Atom count from the _atom_site data:  C24 H36 Cr2 N26 Ni2 O42.763
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C24 H57.53 Cr2 N26 Ni2 O42.76
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         96.00     96.00    0.00
           H        230.12    144.00   86.12
           Cr         8.00      8.00    0.00
           N        104.00    104.00    0.00
           Ni         8.00      8.00    0.00
           O        171.04    171.05   -0.01
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............         36 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
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large      14.39 Why ?
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  6  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  7  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  8  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  9  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 10  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 11  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 12  )       100% Note
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd  6  )       0.80 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd  7  )       0.84 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd  8  )       0.83 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd  9  )       0.69 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 10  )       0.88 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 11  )       0.91 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 12  )       0.81 Check
PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) .....        O2W Check
PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) .....        O3W Check
PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) .....        O4W Check
PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) .....        O5W Check
PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) .....        O6W Check
PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) .....        O7W Check
PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) .....        O8W Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  O3W      ..C13              2.97 Ang.
                                                      x,y,z  =      1_555 Check
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #         10 Note
              O
PLAT794_ALERT_5_G Tentative Bond Valency for Ni1       (II)      .       2.18 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Ni2       (II)      .       2.18 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Cr1       (III)     .       3.10 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Cr2       (III)     .       3.12 Info
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          2 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        112 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ...          3 Note

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

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

Computing details top

Data collection: CrysAlis PRO (Rigaku OD, 2015); cell refinement: CrysAlis PRO (Rigaku OD, 2015); data reduction: CrysAlis PRO (Rigaku OD, 2015); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018/3 (Sheldrick, 2015b); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Putz, 2018); software used to prepare material for publication: WinGX (Farrugia, 2012) and publCIF (Westrip, 2010).

Diammonium bis[tris(oxamide dioxime-κ²N,N')nickel(II)] bis[tris(oxalato-κ²O,O')chromate(III)] 6.76-hydrate top

Crystal data top

(NH₄)₂[Ni(C₂H₆N₄O₃)₃][Cr(C₂O₄)₃]·6.76H₂O	F(000) = 3319
M_r = 1616.12	D_x = 1.772 Mg m⁻³
Monoclinic, P2₁/n	Cu Kα radiation, λ = 1.54184 Å
a = 9.8065 (3) Å	Cell parameters from 25623 reflections
b = 16.6719 (4) Å	θ = 3.6–76.1°
c = 37.2296 (9) Å	µ = 4.74 mm⁻¹
β = 95.562 (3)°	T = 110 K
V = 6058.1 (3) Å³	Block, light violet
Z = 4	0.22 × 0.10 × 0.05 mm

Data collection top

Rigaku Supernova, Dual, Cu at zero, Atlas diffractometer	12706 independent reflections
Radiation source: micro-focus sealed X-ray tube	11294 reflections with I > 2σ(I)
Detector resolution: 10.4508 pixels mm^-1	R_int = 0.063
ω scans	θ_max = 77.1°, θ_min = 3.6°
Absorption correction: gaussian (CrysAlisPro; Rigaku OD, 2015)	h = −11→12
T_min = 0.503, T_max = 1.000	k = −20→21
97200 measured reflections	l = −46→44

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.060	H-atom parameters constrained
wR(F²) = 0.178	w = 1/[σ²(F_o²) + (0.087P)² + 14.3935P] where P = (F_o² + 2F_c²)/3
S = 1.06	(Δ/σ)_max = 0.001
12706 reflections	Δρ_max = 1.42 e Å⁻³
903 parameters	Δρ_min = −1.03 e Å⁻³
0 restraints	Extinction correction: SHELXL-2018/3 (Sheldrick, 2015b), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.00017 (3)

Special details top

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 (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Cr1	0.68174 (6)	0.34082 (4)	0.08081 (2)	0.02787 (16)
Cr2	0.97595 (5)	0.84426 (3)	0.17692 (2)	0.01784 (13)
Ni1	0.18292 (6)	0.34083 (3)	0.08024 (2)	0.02253 (15)
Ni2	0.47905 (5)	0.84438 (3)	0.17732 (2)	0.01840 (14)
C1	0.2393 (4)	0.5086 (2)	0.09426 (9)	0.0286 (7)
C2	0.1288 (4)	0.5065 (2)	0.06463 (9)	0.0271 (7)
C3	0.1932 (3)	0.3064 (2)	0.00496 (9)	0.0248 (6)
C4	0.0974 (3)	0.2453 (2)	0.01735 (9)	0.0256 (7)
C5	0.2559 (3)	0.2231 (2)	0.13544 (10)	0.0292 (7)
C6	0.1685 (3)	0.2812 (2)	0.15249 (9)	0.0248 (6)
C7	0.4432 (3)	0.98703 (19)	0.21879 (9)	0.0222 (6)
C8	0.5383 (3)	1.01223 (19)	0.19201 (9)	0.0209 (6)
C9	0.4447 (3)	0.69710 (19)	0.21655 (9)	0.0221 (6)
C10	0.5546 (3)	0.74110 (19)	0.23883 (8)	0.0209 (6)
C11	0.4931 (3)	0.7777 (2)	0.10617 (9)	0.0235 (6)
C12	0.3911 (3)	0.8438 (2)	0.10062 (9)	0.0261 (7)
C13	0.7688 (4)	0.4982 (2)	0.09099 (11)	0.0367 (8)
C14	0.6267 (4)	0.5024 (2)	0.06938 (10)	0.0345 (8)
C15	0.7034 (4)	0.2972 (2)	0.00937 (10)	0.0321 (8)
C16	0.5863 (4)	0.2458 (2)	0.02192 (10)	0.0333 (8)
C17	0.7617 (4)	0.2274 (2)	0.13340 (10)	0.0312 (7)
C18	0.6527 (4)	0.2806 (2)	0.14923 (10)	0.0309 (7)
C19	0.9164 (3)	0.98494 (19)	0.21210 (9)	0.0236 (6)
C20	1.0438 (3)	1.0043 (2)	0.19202 (9)	0.0239 (6)
C21	0.9078 (3)	0.7118 (2)	0.21691 (9)	0.0251 (6)
C22	1.0451 (3)	0.74359 (19)	0.23552 (9)	0.0228 (6)
C23	1.0169 (3)	0.7775 (2)	0.11045 (9)	0.0250 (7)
C24	0.8931 (4)	0.8354 (2)	0.10380 (9)	0.0259 (7)
N1	0.2938 (3)	0.43929 (18)	0.10155 (8)	0.0266 (6)
N2	0.0678 (3)	0.43760 (17)	0.06127 (8)	0.0255 (6)
N3	0.2680 (4)	0.5798 (2)	0.11054 (9)	0.0376 (7)
H3A	0.331779	0.582867	0.128817	0.045*
H3B	0.222891	0.623128	0.102882	0.045*
N4	0.0990 (3)	0.57149 (19)	0.04458 (9)	0.0357 (7)
H4A	0.031976	0.570028	0.027065	0.043*
H4B	0.146263	0.615901	0.048862	0.043*
N5	0.2674 (3)	0.34121 (17)	0.03123 (8)	0.0257 (6)
N6	0.0671 (3)	0.25722 (17)	0.05017 (8)	0.0254 (6)
N7	0.1942 (3)	0.32244 (19)	−0.02999 (8)	0.0305 (6)
H7A	0.248845	0.359848	−0.037113	0.037*
H7B	0.140095	0.295671	−0.046000	0.037*
N8	0.0538 (4)	0.1854 (2)	−0.00403 (9)	0.0364 (7)
H8A	−0.001209	0.148844	0.003653	0.044*
H8B	0.079798	0.182109	−0.025952	0.044*
N9	0.3001 (3)	0.24949 (19)	0.10590 (8)	0.0288 (6)
N10	0.0988 (3)	0.32704 (17)	0.12955 (7)	0.0237 (5)
N11	0.2827 (4)	0.1515 (2)	0.15068 (10)	0.0395 (8)
H11A	0.335046	0.117009	0.140537	0.047*
H11B	0.247894	0.138823	0.170849	0.047*
N12	0.1710 (3)	0.2831 (2)	0.18860 (8)	0.0318 (7)
H12A	0.121272	0.318537	0.199025	0.038*
H12B	0.222490	0.248919	0.201840	0.038*
N13	0.3875 (3)	0.91758 (16)	0.21219 (7)	0.0205 (5)
N14	0.5787 (3)	0.95297 (16)	0.17310 (7)	0.0207 (5)
N15	0.4270 (3)	1.03191 (19)	0.24762 (8)	0.0341 (7)
H15A	0.374909	1.014818	0.264004	0.041*
H15B	0.468299	1.078682	0.250302	0.041*
N16	0.5712 (3)	1.08961 (17)	0.18838 (8)	0.0273 (6)
H16A	0.625112	1.104020	0.171938	0.033*
H16B	0.538972	1.126012	0.202437	0.033*
N17	0.3809 (3)	0.74086 (15)	0.19129 (7)	0.0205 (5)
N18	0.6005 (3)	0.80218 (16)	0.22246 (7)	0.0208 (5)
N19	0.4225 (3)	0.62018 (18)	0.22271 (9)	0.0329 (7)
H19A	0.359445	0.593874	0.208994	0.040*
H19B	0.470900	0.595377	0.240508	0.040*
N20	0.5941 (3)	0.71809 (18)	0.27266 (8)	0.0269 (6)
H20A	0.656989	0.745600	0.285873	0.032*
H20B	0.557078	0.675429	0.281707	0.032*
N21	0.5652 (3)	0.78076 (16)	0.13698 (7)	0.0218 (5)
N22	0.3539 (3)	0.87233 (17)	0.13046 (7)	0.0228 (5)
N23	0.4997 (3)	0.72258 (19)	0.08063 (8)	0.0316 (6)
H23A	0.558307	0.682665	0.083907	0.038*
H23B	0.445489	0.725997	0.060416	0.038*
N24	0.3494 (4)	0.8678 (2)	0.06708 (9)	0.0432 (8)
H24A	0.289947	0.907220	0.063583	0.052*
H24B	0.381349	0.844116	0.048499	0.052*
N1H	0.9853 (4)	0.5775 (2)	0.16293 (10)	0.0448 (8)
N2H	0.2033 (10)	0.0523 (4)	0.0669 (2)	0.126 (3)
O1	0.3892 (3)	0.44158 (17)	0.13244 (7)	0.0343 (6)
H1	0.449200	0.406220	0.130726	0.052*
O2	−0.0262 (3)	0.43808 (16)	0.03019 (7)	0.0347 (6)
H2	−0.089775	0.405527	0.032868	0.052*
O3	0.3422 (3)	0.40429 (17)	0.01736 (7)	0.0351 (6)
H3	0.407626	0.416998	0.032529	0.053*
O4	−0.0117 (3)	0.19277 (15)	0.06173 (7)	0.0332 (6)
H4	−0.066035	0.209934	0.076079	0.050*
O5	0.3719 (3)	0.18831 (17)	0.08945 (8)	0.0417 (7)
H5	0.436217	0.208659	0.079201	0.063*
O6	0.0285 (3)	0.38670 (16)	0.14740 (7)	0.0312 (5)
H6	−0.037500	0.404011	0.133464	0.047*
O7	0.3165 (2)	0.89258 (14)	0.24155 (6)	0.0253 (5)
H7	0.255297	0.859568	0.234264	0.038*
O8	0.6582 (2)	0.98038 (14)	0.14605 (6)	0.0265 (5)
H8	0.702345	0.941823	0.138398	0.040*
O9	0.2908 (2)	0.69258 (14)	0.16882 (7)	0.0264 (5)
H9	0.224378	0.720445	0.160032	0.040*
O10	0.6920 (2)	0.84692 (14)	0.24630 (6)	0.0263 (5)
H10	0.746129	0.872557	0.234430	0.039*
O11	0.6481 (2)	0.71123 (14)	0.14187 (7)	0.0280 (5)
H11	0.713488	0.720234	0.157638	0.042*
O12	0.2674 (3)	0.93955 (16)	0.12412 (7)	0.0352 (6)
H12	0.212831	0.941987	0.140145	0.053*
O13	0.8061 (3)	0.42528 (16)	0.10084 (7)	0.0322 (5)
O14	0.5692 (3)	0.43221 (16)	0.06414 (7)	0.0317 (5)
O15	0.8365 (3)	0.55867 (19)	0.09739 (9)	0.0482 (7)
O16	0.5786 (3)	0.56575 (18)	0.05959 (8)	0.0438 (7)
O17	0.7682 (3)	0.33748 (16)	0.03526 (7)	0.0313 (5)
O18	0.5585 (3)	0.26170 (16)	0.05446 (7)	0.0326 (5)
O19	0.7289 (3)	0.29564 (18)	−0.02222 (7)	0.0390 (6)
O20	0.5311 (3)	0.1948 (2)	0.00224 (8)	0.0444 (7)
O21	0.7961 (3)	0.25263 (16)	0.10273 (7)	0.0305 (5)
O22	0.5947 (3)	0.33159 (16)	0.12630 (7)	0.0303 (5)
O23	0.8071 (3)	0.16760 (17)	0.14945 (8)	0.0399 (6)
O24	0.6293 (3)	0.27345 (19)	0.18052 (7)	0.0427 (7)
O25	0.8708 (2)	0.91302 (13)	0.20658 (6)	0.0220 (4)
O26	1.0842 (2)	0.94373 (13)	0.17383 (6)	0.0229 (4)
O27	0.8682 (3)	1.03459 (15)	0.23084 (7)	0.0326 (6)
O28	1.0950 (3)	1.07009 (15)	0.19461 (8)	0.0357 (6)
O29	0.8653 (2)	0.75077 (13)	0.18774 (6)	0.0234 (5)
O30	1.0915 (2)	0.80565 (13)	0.21976 (6)	0.0223 (4)
O31	0.8507 (3)	0.65533 (15)	0.22965 (8)	0.0365 (6)
O32	1.0993 (3)	0.71118 (15)	0.26239 (7)	0.0314 (5)
O33	1.0756 (2)	0.78179 (14)	0.14334 (6)	0.0244 (5)
O34	0.8593 (2)	0.87042 (14)	0.13244 (6)	0.0237 (5)
O35	1.0517 (3)	0.73358 (17)	0.08720 (7)	0.0361 (6)
O36	0.8374 (3)	0.84520 (17)	0.07336 (7)	0.0358 (6)
O1W	0.2328 (3)	0.4997 (2)	0.19080 (8)	0.0437 (7)
O2W	0.4899 (5)	0.4035 (2)	0.21006 (10)	0.0508 (14)	0.797 (12)
O3W	0.6077 (4)	0.5443 (2)	0.15144 (10)	0.0478 (13)	0.840 (11)
O4W	0.7854 (4)	0.4944 (2)	0.20708 (11)	0.0513 (14)	0.835 (11)
O5W	0.4730 (9)	0.0484 (4)	0.0306 (2)	0.099 (3)	0.692 (14)
O6W	−0.1286 (6)	0.0307 (3)	−0.00672 (16)	0.082 (2)	0.878 (14)
O7W	0.9316 (5)	0.0544 (2)	0.10722 (12)	0.0657 (16)	0.909 (13)
O8W	0.7410 (7)	0.9990 (3)	0.05478 (16)	0.083 (2)	0.812 (14)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cr1	0.0252 (3)	0.0352 (3)	0.0237 (3)	0.0008 (2)	0.0050 (2)	0.0045 (2)
Cr2	0.0164 (3)	0.0193 (3)	0.0181 (3)	0.00003 (17)	0.00341 (19)	−0.00098 (18)
Ni1	0.0216 (3)	0.0285 (3)	0.0178 (3)	−0.0004 (2)	0.0037 (2)	0.0016 (2)
Ni2	0.0179 (3)	0.0188 (3)	0.0190 (3)	0.00010 (18)	0.0040 (2)	−0.00044 (18)
C1	0.0309 (17)	0.0331 (18)	0.0228 (16)	−0.0065 (14)	0.0086 (13)	−0.0016 (13)
C2	0.0266 (16)	0.0315 (17)	0.0241 (16)	0.0008 (13)	0.0076 (13)	−0.0001 (13)
C3	0.0225 (15)	0.0303 (16)	0.0222 (15)	0.0026 (13)	0.0045 (12)	0.0005 (12)
C4	0.0254 (16)	0.0281 (16)	0.0234 (16)	0.0028 (13)	0.0036 (13)	0.0016 (12)
C5	0.0206 (15)	0.0369 (18)	0.0304 (17)	0.0010 (13)	0.0044 (13)	0.0082 (14)
C6	0.0197 (15)	0.0347 (17)	0.0207 (15)	−0.0037 (12)	0.0058 (12)	0.0043 (13)
C7	0.0195 (14)	0.0245 (15)	0.0233 (15)	0.0002 (11)	0.0052 (12)	−0.0043 (12)
C8	0.0164 (14)	0.0210 (14)	0.0255 (15)	−0.0003 (11)	0.0038 (11)	−0.0002 (12)
C9	0.0220 (15)	0.0223 (15)	0.0223 (15)	−0.0014 (12)	0.0035 (12)	0.0014 (12)
C10	0.0190 (14)	0.0230 (14)	0.0214 (15)	0.0031 (11)	0.0049 (11)	0.0007 (12)
C11	0.0216 (15)	0.0281 (16)	0.0215 (15)	−0.0005 (12)	0.0054 (12)	0.0002 (12)
C12	0.0218 (16)	0.0336 (18)	0.0231 (16)	0.0023 (13)	0.0038 (13)	0.0056 (13)
C13	0.038 (2)	0.039 (2)	0.0341 (19)	0.0004 (16)	0.0088 (16)	−0.0035 (16)
C14	0.036 (2)	0.039 (2)	0.0306 (18)	0.0057 (16)	0.0126 (15)	0.0027 (15)
C15	0.0288 (18)	0.040 (2)	0.0274 (17)	0.0004 (15)	0.0038 (14)	0.0022 (15)
C16	0.0322 (18)	0.041 (2)	0.0268 (17)	−0.0011 (15)	0.0029 (14)	0.0039 (15)
C17	0.0290 (18)	0.0344 (18)	0.0307 (18)	−0.0021 (14)	0.0053 (14)	0.0023 (14)
C18	0.0301 (18)	0.0355 (18)	0.0281 (17)	−0.0021 (14)	0.0076 (14)	0.0036 (14)
C19	0.0207 (15)	0.0227 (15)	0.0275 (16)	0.0006 (12)	0.0033 (12)	0.0001 (12)
C20	0.0237 (15)	0.0261 (16)	0.0221 (15)	−0.0011 (12)	0.0028 (12)	0.0019 (12)
C21	0.0228 (15)	0.0237 (15)	0.0294 (16)	0.0011 (12)	0.0051 (13)	0.0017 (13)
C22	0.0226 (15)	0.0211 (14)	0.0255 (16)	0.0020 (12)	0.0057 (12)	−0.0023 (12)
C23	0.0234 (16)	0.0283 (16)	0.0239 (16)	0.0000 (12)	0.0053 (12)	0.0005 (13)
C24	0.0249 (16)	0.0284 (16)	0.0247 (17)	−0.0002 (12)	0.0043 (13)	−0.0013 (12)
N1	0.0220 (13)	0.0369 (16)	0.0209 (13)	−0.0046 (11)	0.0011 (10)	−0.0010 (11)
N2	0.0216 (13)	0.0305 (14)	0.0240 (14)	0.0014 (11)	−0.0006 (11)	−0.0003 (11)
N3	0.0438 (19)	0.0357 (17)	0.0326 (16)	−0.0033 (14)	0.0001 (14)	−0.0057 (13)
N4	0.0397 (18)	0.0303 (15)	0.0358 (17)	−0.0006 (13)	−0.0028 (14)	0.0025 (13)
N5	0.0251 (14)	0.0314 (15)	0.0213 (13)	−0.0020 (11)	0.0059 (11)	0.0028 (11)
N6	0.0255 (14)	0.0261 (14)	0.0256 (14)	−0.0019 (11)	0.0074 (11)	−0.0008 (11)
N7	0.0366 (16)	0.0375 (16)	0.0179 (13)	−0.0048 (13)	0.0052 (12)	0.0011 (12)
N8	0.0464 (19)	0.0372 (17)	0.0272 (15)	−0.0112 (14)	0.0118 (14)	−0.0072 (13)
N9	0.0241 (14)	0.0370 (16)	0.0267 (14)	0.0059 (12)	0.0089 (11)	0.0052 (12)
N10	0.0225 (13)	0.0301 (14)	0.0192 (13)	0.0019 (11)	0.0061 (10)	0.0001 (11)
N11	0.0379 (18)	0.0441 (19)	0.0395 (18)	0.0150 (14)	0.0190 (15)	0.0171 (14)
N12	0.0309 (15)	0.0455 (18)	0.0194 (13)	0.0047 (13)	0.0038 (11)	0.0042 (12)
N13	0.0191 (12)	0.0233 (13)	0.0204 (12)	−0.0017 (10)	0.0077 (10)	0.0003 (10)
N14	0.0188 (12)	0.0219 (12)	0.0228 (13)	−0.0003 (10)	0.0090 (10)	0.0000 (10)
N15	0.0401 (17)	0.0330 (16)	0.0323 (16)	−0.0151 (13)	0.0189 (13)	−0.0125 (13)
N16	0.0275 (14)	0.0210 (13)	0.0355 (16)	−0.0016 (11)	0.0138 (12)	−0.0020 (11)
N17	0.0179 (12)	0.0196 (12)	0.0238 (13)	−0.0023 (9)	0.0020 (10)	−0.0026 (10)
N18	0.0182 (12)	0.0227 (13)	0.0214 (12)	−0.0026 (10)	0.0013 (10)	−0.0027 (10)
N19	0.0340 (16)	0.0254 (14)	0.0374 (17)	−0.0055 (12)	−0.0066 (13)	0.0046 (12)
N20	0.0284 (14)	0.0299 (14)	0.0220 (13)	−0.0037 (11)	0.0007 (11)	0.0030 (11)
N21	0.0190 (12)	0.0229 (13)	0.0239 (13)	0.0026 (10)	0.0034 (10)	−0.0032 (10)
N22	0.0193 (12)	0.0263 (13)	0.0231 (13)	0.0041 (10)	0.0033 (10)	0.0037 (10)
N23	0.0314 (15)	0.0387 (16)	0.0243 (14)	0.0042 (13)	0.0009 (12)	−0.0059 (12)
N24	0.048 (2)	0.059 (2)	0.0237 (15)	0.0203 (17)	0.0074 (14)	0.0095 (15)
N1H	0.0413 (19)	0.048 (2)	0.046 (2)	0.0034 (16)	0.0077 (16)	−0.0041 (16)
N2H	0.182 (8)	0.078 (4)	0.116 (6)	0.007 (5)	−0.001 (5)	0.055 (4)
O1	0.0302 (13)	0.0444 (15)	0.0269 (12)	0.0016 (11)	−0.0051 (10)	−0.0034 (11)
O2	0.0310 (13)	0.0386 (14)	0.0322 (13)	−0.0036 (11)	−0.0089 (11)	0.0052 (11)
O3	0.0345 (14)	0.0436 (15)	0.0279 (13)	−0.0124 (11)	0.0059 (10)	0.0059 (11)
O4	0.0374 (14)	0.0323 (13)	0.0323 (13)	−0.0081 (11)	0.0166 (11)	−0.0019 (10)
O5	0.0412 (16)	0.0414 (15)	0.0468 (16)	0.0129 (12)	0.0260 (13)	0.0107 (13)
O6	0.0320 (13)	0.0374 (14)	0.0249 (12)	0.0074 (10)	0.0061 (10)	−0.0044 (10)
O7	0.0255 (11)	0.0298 (12)	0.0219 (11)	−0.0078 (9)	0.0092 (9)	−0.0018 (9)
O8	0.0264 (12)	0.0260 (11)	0.0293 (12)	0.0030 (9)	0.0144 (9)	0.0031 (9)
O9	0.0230 (11)	0.0239 (11)	0.0307 (12)	−0.0012 (9)	−0.0047 (9)	−0.0036 (9)
O10	0.0239 (12)	0.0321 (12)	0.0229 (11)	−0.0084 (9)	0.0025 (9)	−0.0005 (9)
O11	0.0235 (11)	0.0270 (12)	0.0324 (13)	0.0076 (9)	−0.0031 (9)	−0.0071 (10)
O12	0.0360 (14)	0.0395 (14)	0.0326 (13)	0.0188 (11)	0.0160 (11)	0.0135 (11)
O13	0.0290 (13)	0.0367 (13)	0.0311 (13)	−0.0008 (10)	0.0039 (10)	0.0015 (10)
O14	0.0266 (12)	0.0357 (13)	0.0332 (13)	0.0030 (10)	0.0054 (10)	0.0054 (10)
O15	0.0544 (19)	0.0439 (17)	0.0462 (17)	−0.0038 (14)	0.0040 (14)	−0.0021 (13)
O16	0.0491 (17)	0.0387 (15)	0.0443 (16)	0.0104 (13)	0.0087 (13)	0.0014 (12)
O17	0.0290 (13)	0.0429 (14)	0.0224 (12)	−0.0013 (10)	0.0054 (10)	0.0000 (10)
O18	0.0288 (13)	0.0407 (14)	0.0289 (13)	−0.0011 (10)	0.0066 (10)	0.0028 (11)
O19	0.0373 (15)	0.0546 (17)	0.0258 (13)	−0.0103 (12)	0.0065 (11)	0.0000 (12)
O20	0.0449 (17)	0.0532 (18)	0.0359 (15)	−0.0146 (14)	0.0080 (13)	−0.0060 (13)
O21	0.0283 (12)	0.0395 (14)	0.0244 (12)	0.0043 (10)	0.0062 (10)	0.0058 (10)
O22	0.0274 (12)	0.0388 (14)	0.0256 (12)	0.0008 (10)	0.0078 (10)	0.0045 (10)
O23	0.0436 (16)	0.0408 (15)	0.0365 (15)	0.0075 (12)	0.0101 (12)	0.0086 (12)
O24	0.0523 (17)	0.0502 (17)	0.0279 (14)	0.0099 (14)	0.0147 (12)	0.0076 (12)
O25	0.0213 (10)	0.0220 (11)	0.0234 (11)	−0.0009 (8)	0.0063 (8)	−0.0027 (8)
O26	0.0228 (11)	0.0241 (11)	0.0224 (11)	−0.0027 (8)	0.0058 (9)	0.0000 (8)
O27	0.0300 (13)	0.0287 (12)	0.0402 (14)	0.0003 (10)	0.0090 (11)	−0.0107 (11)
O28	0.0443 (15)	0.0268 (13)	0.0379 (14)	−0.0126 (11)	0.0137 (12)	−0.0023 (11)
O29	0.0215 (11)	0.0212 (10)	0.0276 (11)	−0.0025 (8)	0.0024 (9)	0.0005 (9)
O30	0.0220 (11)	0.0225 (11)	0.0224 (11)	−0.0010 (8)	0.0021 (8)	0.0021 (8)
O31	0.0293 (13)	0.0303 (13)	0.0497 (17)	−0.0035 (10)	0.0036 (12)	0.0119 (11)
O32	0.0367 (14)	0.0297 (12)	0.0265 (12)	−0.0004 (10)	−0.0027 (10)	0.0060 (10)
O33	0.0208 (11)	0.0297 (12)	0.0230 (11)	0.0031 (9)	0.0035 (9)	−0.0056 (9)
O34	0.0223 (11)	0.0286 (11)	0.0203 (11)	0.0040 (9)	0.0021 (9)	−0.0008 (9)
O35	0.0383 (14)	0.0417 (15)	0.0289 (13)	0.0100 (11)	0.0063 (11)	−0.0108 (11)
O36	0.0397 (15)	0.0476 (16)	0.0195 (12)	0.0095 (11)	−0.0011 (11)	−0.0033 (10)
O1W	0.0399 (15)	0.0605 (19)	0.0324 (14)	−0.0161 (14)	0.0127 (12)	−0.0054 (13)
O2W	0.068 (3)	0.046 (2)	0.037 (2)	0.0112 (19)	−0.0051 (18)	−0.0030 (16)
O3W	0.046 (2)	0.050 (2)	0.045 (2)	−0.0076 (16)	−0.0051 (16)	0.0077 (16)
O4W	0.056 (3)	0.048 (2)	0.050 (2)	0.0026 (17)	0.0073 (18)	0.0070 (17)
O5W	0.133 (7)	0.065 (4)	0.095 (6)	−0.035 (4)	−0.011 (5)	0.021 (4)
O6W	0.086 (4)	0.056 (3)	0.105 (4)	−0.005 (2)	0.018 (3)	−0.001 (3)
O7W	0.082 (3)	0.053 (2)	0.065 (3)	0.013 (2)	0.023 (2)	0.0124 (19)
O8W	0.102 (5)	0.070 (4)	0.078 (4)	0.005 (3)	0.011 (3)	0.005 (3)

Geometric parameters (Å, º) top

Cr1—O14	1.947 (3)	C17—C18	1.549 (5)
Cr1—O13	1.962 (3)	C18—O24	1.215 (5)
Cr1—O17	1.969 (3)	C18—O22	1.297 (5)
Cr1—O22	1.975 (2)	C19—O27	1.208 (4)
Cr1—O21	1.977 (3)	C19—O25	1.289 (4)
Cr1—O18	1.983 (3)	C19—C20	1.551 (4)
Cr2—O25	1.954 (2)	C20—O28	1.206 (4)
Cr2—O33	1.959 (2)	C20—O26	1.299 (4)
Cr2—O29	1.963 (2)	C21—O31	1.215 (4)
Cr2—O34	1.968 (2)	C21—O29	1.299 (4)
Cr2—O30	1.973 (2)	C21—C22	1.547 (5)
Cr2—O26	1.979 (2)	C22—O32	1.213 (4)
Ni1—N2	2.055 (3)	C22—O30	1.294 (4)
Ni1—N6	2.059 (3)	C23—O35	1.208 (4)
Ni1—N5	2.076 (3)	C23—O33	1.303 (4)
Ni1—N9	2.083 (3)	C23—C24	1.553 (5)
Ni1—N1	2.083 (3)	C24—O36	1.220 (4)
Ni1—N10	2.097 (3)	C24—O34	1.287 (4)
Ni2—N13	2.051 (3)	N1—O1	1.410 (4)
Ni2—N17	2.067 (3)	N2—O2	1.407 (4)
Ni2—N14	2.071 (3)	N3—H3A	0.88
Ni2—N21	2.083 (3)	N3—H3B	0.88
Ni2—N18	2.086 (3)	N4—H4A	0.88
Ni2—N22	2.086 (3)	N4—H4B	0.88
C1—N1	1.291 (5)	N5—O3	1.408 (4)
C1—N3	1.350 (5)	N6—O4	1.415 (4)
C1—C2	1.470 (5)	N7—H7A	0.88
C2—N2	1.295 (5)	N7—H7B	0.88
C2—N4	1.333 (5)	N8—H8A	0.88
C3—N5	1.298 (5)	N8—H8B	0.88
C3—N7	1.329 (4)	N9—O5	1.412 (4)
C3—C4	1.489 (5)	N10—O6	1.413 (4)
C4—N6	1.300 (4)	N11—H11A	0.88
C4—N8	1.322 (5)	N11—H11B	0.88
C5—N9	1.298 (5)	N12—H12A	0.88
C5—N11	1.337 (5)	N12—H12B	0.88
C5—C6	1.478 (5)	N13—O7	1.414 (3)
C6—N10	1.291 (4)	N14—O8	1.408 (3)
C6—N12	1.342 (4)	N15—H15A	0.88
C7—N13	1.294 (4)	N15—H15B	0.88
C7—N15	1.331 (4)	N16—H16A	0.88
C7—C8	1.490 (4)	N16—H16B	0.88
C8—N14	1.297 (4)	N17—O9	1.409 (3)
C8—N16	1.340 (4)	N18—O10	1.412 (3)
C9—N17	1.301 (4)	N19—H19A	0.88
C9—N19	1.324 (4)	N19—H19B	0.88
C9—C10	1.488 (4)	N20—H20A	0.88
C10—N18	1.290 (4)	N20—H20B	0.88
C10—N20	1.338 (4)	N21—O11	1.417 (3)
C11—N21	1.289 (4)	N22—O12	1.412 (3)
C11—N23	1.328 (4)	N23—H23A	0.88
C11—C12	1.489 (5)	N23—H23B	0.88
C12—N22	1.293 (4)	N24—H24A	0.88
C12—N24	1.337 (5)	N24—H24B	0.88
C13—O15	1.217 (5)	O1—H1	0.84
C13—O13	1.312 (5)	O2—H2	0.84
C13—C14	1.541 (6)	O3—H3	0.84
C14—O16	1.199 (5)	O4—H4	0.84
C14—O14	1.306 (5)	O5—H5	0.84
C15—O19	1.226 (5)	O6—H6	0.84
C15—O17	1.290 (5)	O7—H7	0.84
C15—C16	1.542 (5)	O8—H8	0.84
C16—O20	1.215 (5)	O9—H9	0.84
C16—O18	1.295 (5)	O10—H10	0.84
C17—O23	1.223 (5)	O11—H11	0.84
C17—O21	1.292 (4)	O12—H12	0.84

O14—Cr1—O13	82.64 (11)	O27—C19—O25	125.5 (3)
O14—Cr1—O17	91.47 (11)	O27—C19—C20	121.0 (3)
O13—Cr1—O17	92.52 (11)	O25—C19—C20	113.6 (3)
O14—Cr1—O22	93.18 (11)	O28—C20—O26	127.1 (3)
O13—Cr1—O22	91.98 (11)	O28—C20—C19	120.0 (3)
O17—Cr1—O22	173.90 (11)	O26—C20—C19	113.0 (3)
O14—Cr1—O21	174.18 (11)	O31—C21—O29	126.3 (3)
O13—Cr1—O21	94.01 (11)	O31—C21—C22	120.3 (3)
O17—Cr1—O21	93.44 (11)	O29—C21—C22	113.4 (3)
O22—Cr1—O21	82.14 (10)	O32—C22—O30	125.8 (3)
O14—Cr1—O18	93.64 (11)	O32—C22—C21	120.6 (3)
O13—Cr1—O18	172.69 (11)	O30—C22—C21	113.6 (3)
O17—Cr1—O18	81.25 (11)	O35—C23—O33	125.3 (3)
O22—Cr1—O18	94.52 (11)	O35—C23—C24	122.2 (3)
O21—Cr1—O18	90.21 (11)	O33—C23—C24	112.5 (3)
O25—Cr2—O33	174.63 (10)	O36—C24—O34	125.5 (3)
O25—Cr2—O29	91.00 (9)	O36—C24—C23	120.3 (3)
O33—Cr2—O29	91.63 (10)	O34—C24—C23	114.2 (3)
O25—Cr2—O34	92.86 (10)	C1—N1—O1	112.1 (3)
O33—Cr2—O34	82.31 (10)	C1—N1—Ni1	115.8 (2)
O29—Cr2—O34	93.49 (10)	O1—N1—Ni1	127.8 (2)
O25—Cr2—O30	91.60 (10)	C2—N2—O2	109.5 (3)
O33—Cr2—O30	93.40 (10)	C2—N2—Ni1	115.4 (2)
O29—Cr2—O30	81.99 (9)	O2—N2—Ni1	125.5 (2)
O34—Cr2—O30	173.71 (10)	C1—N3—H3A	120.0
O25—Cr2—O26	81.77 (9)	C1—N3—H3B	120.0
O33—Cr2—O26	96.01 (10)	H3A—N3—H3B	120.0
O29—Cr2—O26	171.07 (10)	C2—N4—H4A	120.0
O34—Cr2—O26	92.11 (10)	C2—N4—H4B	120.0
O30—Cr2—O26	92.92 (9)	H4A—N4—H4B	120.0
N2—Ni1—N6	95.09 (12)	C3—N5—O3	109.4 (3)
N2—Ni1—N5	87.03 (11)	C3—N5—Ni1	114.8 (2)
N6—Ni1—N5	76.71 (11)	O3—N5—Ni1	126.2 (2)
N2—Ni1—N9	172.73 (12)	C4—N6—O4	110.5 (3)
N6—Ni1—N9	90.29 (12)	C4—N6—Ni1	116.7 (2)
N5—Ni1—N9	98.98 (11)	O4—N6—Ni1	129.6 (2)
N2—Ni1—N1	76.20 (12)	C3—N7—H7A	120.0
N6—Ni1—N1	168.70 (12)	C3—N7—H7B	120.0
N5—Ni1—N1	95.42 (11)	H7A—N7—H7B	120.0
N9—Ni1—N1	99.03 (13)	C4—N8—H8A	120.0
N2—Ni1—N10	97.90 (11)	C4—N8—H8B	120.0
N6—Ni1—N10	99.13 (11)	H8A—N8—H8B	120.0
N5—Ni1—N10	173.87 (12)	C5—N9—O5	110.1 (3)
N9—Ni1—N10	76.38 (11)	C5—N9—Ni1	115.0 (2)
N1—Ni1—N10	89.31 (11)	O5—N9—Ni1	127.2 (2)
N13—Ni2—N17	95.42 (10)	C6—N10—O6	110.9 (3)
N13—Ni2—N14	76.50 (10)	C6—N10—Ni1	114.6 (2)
N17—Ni2—N14	169.69 (11)	O6—N10—Ni1	125.9 (2)
N13—Ni2—N21	172.83 (11)	C5—N11—H11A	120.0
N17—Ni2—N21	89.29 (11)	C5—N11—H11B	120.0
N14—Ni2—N21	99.39 (10)	H11A—N11—H11B	120.0
N13—Ni2—N18	86.67 (11)	C6—N12—H12A	120.0
N17—Ni2—N18	76.06 (10)	C6—N12—H12B	120.0
N14—Ni2—N18	96.84 (11)	H12A—N12—H12B	120.0
N21—Ni2—N18	99.75 (11)	C7—N13—O7	110.3 (2)
N13—Ni2—N22	97.94 (11)	C7—N13—Ni2	116.7 (2)
N17—Ni2—N22	98.42 (11)	O7—N13—Ni2	126.31 (19)
N14—Ni2—N22	89.14 (11)	C8—N14—O8	111.1 (2)
N21—Ni2—N22	75.97 (11)	C8—N14—Ni2	117.0 (2)
N18—Ni2—N22	173.19 (11)	O8—N14—Ni2	129.50 (19)
N1—C1—N3	128.9 (3)	C7—N15—H15A	120.0
N1—C1—C2	113.3 (3)	C7—N15—H15B	120.0
N3—C1—C2	117.7 (3)	H15A—N15—H15B	120.0
N2—C2—N4	126.4 (3)	C8—N16—H16A	120.0
N2—C2—C1	113.2 (3)	C8—N16—H16B	120.0
N4—C2—C1	120.4 (3)	H16A—N16—H16B	120.0
N5—C3—N7	126.2 (3)	C9—N17—O9	109.8 (2)
N5—C3—C4	113.4 (3)	C9—N17—Ni2	116.6 (2)
N7—C3—C4	120.4 (3)	O9—N17—Ni2	127.4 (2)
N6—C4—N8	126.3 (3)	C10—N18—O10	110.5 (3)
N6—C4—C3	113.3 (3)	C10—N18—Ni2	116.6 (2)
N8—C4—C3	120.5 (3)	O10—N18—Ni2	127.34 (19)
N9—C5—N11	126.5 (3)	C9—N19—H19A	120.0
N9—C5—C6	113.4 (3)	C9—N19—H19B	120.0
N11—C5—C6	120.1 (3)	H19A—N19—H19B	120.0
N10—C6—N12	127.3 (3)	C10—N20—H20A	120.0
N10—C6—C5	113.3 (3)	C10—N20—H20B	120.0
N12—C6—C5	119.3 (3)	H20A—N20—H20B	120.0
N13—C7—N15	125.1 (3)	C11—N21—O11	109.9 (3)
N13—C7—C8	113.9 (3)	C11—N21—Ni2	115.9 (2)
N15—C7—C8	120.9 (3)	O11—N21—Ni2	126.2 (2)
N14—C8—N16	126.1 (3)	C12—N22—O12	111.3 (3)
N14—C8—C7	113.1 (3)	C12—N22—Ni2	116.4 (2)
N16—C8—C7	120.8 (3)	O12—N22—Ni2	127.8 (2)
N17—C9—N19	126.3 (3)	C11—N23—H23A	120.0
N17—C9—C10	113.4 (3)	C11—N23—H23B	120.0
N19—C9—C10	120.2 (3)	H23A—N23—H23B	120.0
N18—C10—N20	126.1 (3)	C12—N24—H24A	120.0
N18—C10—C9	113.1 (3)	C12—N24—H24B	120.0
N20—C10—C9	120.7 (3)	H24A—N24—H24B	120.0
N21—C11—N23	127.2 (3)	N1—O1—H1	109.5
N21—C11—C12	113.4 (3)	N2—O2—H2	109.5
N23—C11—C12	119.4 (3)	N5—O3—H3	109.5
N22—C12—N24	127.3 (3)	N6—O4—H4	109.5
N22—C12—C11	113.3 (3)	N9—O5—H5	109.5
N24—C12—C11	119.4 (3)	N10—O6—H6	109.5
O15—C13—O13	125.5 (4)	N13—O7—H7	109.5
O15—C13—C14	120.8 (4)	N14—O8—H8	109.5
O13—C13—C14	113.7 (3)	N17—O9—H9	109.5
O16—C14—O14	126.3 (4)	N18—O10—H10	109.5
O16—C14—C13	120.5 (4)	N21—O11—H11	109.5
O14—C14—C13	113.1 (3)	N22—O12—H12	109.5
O19—C15—O17	126.6 (4)	C13—O13—Cr1	114.4 (2)
O19—C15—C16	120.4 (3)	C14—O14—Cr1	115.5 (2)
O17—C15—C16	113.0 (3)	C15—O17—Cr1	115.9 (2)
O20—C16—O18	125.9 (4)	C16—O18—Cr1	115.2 (2)
O20—C16—C15	120.5 (3)	C17—O21—Cr1	114.9 (2)
O18—C16—C15	113.6 (3)	C18—O22—Cr1	114.7 (2)
O23—C17—O21	125.7 (4)	C19—O25—Cr2	116.2 (2)
O23—C17—C18	120.8 (3)	C20—O26—Cr2	115.4 (2)
O21—C17—C18	113.5 (3)	C21—O29—Cr2	115.5 (2)
O24—C18—O22	125.8 (4)	C22—O30—Cr2	115.3 (2)
O24—C18—C17	120.7 (3)	C23—O33—Cr2	115.3 (2)
O22—C18—C17	113.6 (3)	C24—O34—Cr2	114.9 (2)

N1—C1—C2—N2	27.1 (4)	N8—C4—N6—O4	5.0 (5)
N3—C1—C2—N2	−151.3 (3)	C3—C4—N6—O4	−173.6 (3)
N1—C1—C2—N4	−153.6 (3)	N8—C4—N6—Ni1	167.0 (3)
N3—C1—C2—N4	28.0 (5)	C3—C4—N6—Ni1	−11.6 (4)
N5—C3—C4—N6	24.0 (4)	N11—C5—N9—O5	5.7 (5)
N7—C3—C4—N6	−154.1 (3)	C6—C5—N9—O5	−174.6 (3)
N5—C3—C4—N8	−154.7 (3)	N11—C5—N9—Ni1	157.5 (3)
N7—C3—C4—N8	27.2 (5)	C6—C5—N9—Ni1	−22.8 (4)
N9—C5—C6—N10	31.4 (4)	N12—C6—N10—O6	4.4 (5)
N11—C5—C6—N10	−148.9 (4)	C5—C6—N10—O6	−173.9 (3)
N9—C5—C6—N12	−147.0 (3)	N12—C6—N10—Ni1	154.2 (3)
N11—C5—C6—N12	32.7 (5)	C5—C6—N10—Ni1	−24.0 (4)
N13—C7—C8—N14	−18.4 (4)	N15—C7—N13—O7	−5.3 (5)
N15—C7—C8—N14	157.9 (3)	C8—C7—N13—O7	170.8 (3)
N13—C7—C8—N16	159.7 (3)	N15—C7—N13—Ni2	−158.6 (3)
N15—C7—C8—N16	−24.0 (5)	C8—C7—N13—Ni2	17.5 (4)
N17—C9—C10—N18	−23.3 (4)	N16—C8—N14—O8	−3.2 (5)
N19—C9—C10—N18	154.8 (3)	C7—C8—N14—O8	174.7 (2)
N17—C9—C10—N20	154.7 (3)	N16—C8—N14—Ni2	−167.3 (3)
N19—C9—C10—N20	−27.2 (5)	C7—C8—N14—Ni2	10.7 (4)
N21—C11—C12—N22	−25.7 (4)	N19—C9—N17—O9	−5.1 (5)
N23—C11—C12—N22	153.0 (3)	C10—C9—N17—O9	172.8 (2)
N21—C11—C12—N24	153.6 (3)	N19—C9—N17—Ni2	−159.6 (3)
N23—C11—C12—N24	−27.7 (5)	C10—C9—N17—Ni2	18.3 (3)
O15—C13—C14—O16	−2.6 (6)	N20—C10—N18—O10	−5.0 (4)
O13—C13—C14—O16	177.9 (3)	C9—C10—N18—O10	172.9 (2)
O15—C13—C14—O14	178.4 (4)	N20—C10—N18—Ni2	−160.7 (3)
O13—C13—C14—O14	−1.1 (5)	C9—C10—N18—Ni2	17.1 (3)
O19—C15—C16—O20	10.7 (6)	N23—C11—N21—O11	−5.3 (5)
O17—C15—C16—O20	−167.7 (4)	C12—C11—N21—O11	173.3 (3)
O19—C15—C16—O18	−170.8 (4)	N23—C11—N21—Ni2	−156.2 (3)
O17—C15—C16—O18	10.8 (5)	C12—C11—N21—Ni2	22.4 (4)
O23—C17—C18—O24	14.1 (6)	N24—C12—N22—O12	−4.8 (5)
O21—C17—C18—O24	−166.2 (4)	C11—C12—N22—O12	174.5 (3)
O23—C17—C18—O22	−166.8 (4)	N24—C12—N22—Ni2	−162.8 (3)
O21—C17—C18—O22	12.9 (5)	C11—C12—N22—Ni2	16.5 (4)
O27—C19—C20—O28	−1.0 (5)	O15—C13—O13—Cr1	−172.8 (3)
O25—C19—C20—O28	179.0 (3)	C14—C13—O13—Cr1	6.7 (4)
O27—C19—C20—O26	178.4 (3)	O16—C14—O14—Cr1	175.9 (3)
O25—C19—C20—O26	−1.6 (4)	C13—C14—O14—Cr1	−5.2 (4)
O31—C21—C22—O32	2.1 (5)	O19—C15—O17—Cr1	170.1 (3)
O29—C21—C22—O32	−177.5 (3)	C16—C15—O17—Cr1	−11.7 (4)
O31—C21—C22—O30	−177.6 (3)	O20—C16—O18—Cr1	173.7 (3)
O29—C21—C22—O30	2.8 (4)	C15—C16—O18—Cr1	−4.6 (4)
O35—C23—C24—O36	−9.0 (5)	O23—C17—O21—Cr1	170.6 (3)
O33—C23—C24—O36	171.5 (3)	C18—C17—O21—Cr1	−9.1 (4)
O35—C23—C24—O34	171.6 (3)	O24—C18—O22—Cr1	168.9 (3)
O33—C23—C24—O34	−7.8 (4)	C17—C18—O22—Cr1	−10.1 (4)
N3—C1—N1—O1	4.4 (5)	O27—C19—O25—Cr2	−176.9 (3)
C2—C1—N1—O1	−173.7 (3)	C20—C19—O25—Cr2	3.1 (3)
N3—C1—N1—Ni1	162.7 (3)	O28—C20—O26—Cr2	178.7 (3)
C2—C1—N1—Ni1	−15.4 (4)	C19—C20—O26—Cr2	−0.6 (3)
N4—C2—N2—O2	6.9 (5)	O31—C21—O29—Cr2	175.6 (3)
C1—C2—N2—O2	−173.9 (3)	C22—C21—O29—Cr2	−4.8 (3)
N4—C2—N2—Ni1	155.2 (3)	O32—C22—O30—Cr2	−179.0 (3)
C1—C2—N2—Ni1	−25.6 (4)	C21—C22—O30—Cr2	0.7 (3)
N7—C3—N5—O3	5.0 (5)	O35—C23—O33—Cr2	−169.5 (3)
C4—C3—N5—O3	−172.9 (3)	C24—C23—O33—Cr2	10.0 (3)
N7—C3—N5—Ni1	153.4 (3)	O36—C24—O34—Cr2	−177.5 (3)
C4—C3—N5—Ni1	−24.6 (4)	C23—C24—O34—Cr2	1.8 (4)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3A···O9	0.88	2.42	2.863 (4)	112
N3—H3B···O35ⁱ	0.88	2.52	3.387 (4)	168
N4—H4A···O2ⁱⁱ	0.88	2.13	2.811 (4)	134
N4—H4B···O19ⁱⁱⁱ	0.88	2.21	2.954 (4)	142
N4—H4B···O35ⁱ	0.88	2.65	3.190 (4)	121
N7—H7A···O16ⁱⁱⁱ	0.88	2.32	3.183 (4)	167
N7—H7B···O35ⁱⁱⁱ	0.88	2.36	3.198 (4)	159
N7—H7B···O36ⁱⁱⁱ	0.88	2.58	3.228 (4)	131
N8—H8A···O6W	0.88	2.34	3.135 (6)	150
N8—H8B···O36ⁱⁱⁱ	0.88	2.06	2.932 (4)	169
N11—H11B···O28^iv	0.88	2.14	2.913 (4)	146
N12—H12A···O7^v	0.88	2.56	3.170 (4)	128
N12—H12B···O32^vi	0.88	2.18	3.007 (4)	155
N15—H15A···O1W^vii	0.88	2.09	2.948 (4)	166
N15—H15B···O31^viii	0.88	2.25	3.057 (4)	152
N15—H15B···O32^viii	0.88	2.34	3.020 (4)	134
N16—H16A···O23^ix	0.88	2.30	3.129 (4)	157
N16—H16B···O32^viii	0.88	2.43	3.295 (4)	167
N19—H19A···O1W	0.88	2.07	2.912 (4)	159
N19—H19B···O27^vi	0.88	2.08	2.924 (4)	160
N19—H19B···O28^vi	0.88	2.59	3.210 (4)	128
N20—H20A···O24^viii	0.88	2.38	3.215 (4)	158
N20—H20B···O27^vi	0.88	2.52	3.086 (4)	123
N20—H20B···O28^vi	0.88	2.52	3.383 (4)	168
N23—H23A···O16	0.88	2.17	2.858 (4)	135
N23—H23B···O19ⁱⁱⁱ	0.88	2.15	2.983 (4)	159
N24—H24A···N2H^ix	0.88	2.57	3.394 (8)	156
N24—H24B···O20ⁱⁱⁱ	0.88	2.25	3.116 (4)	170
O1—H1···O22	0.84	1.91	2.750 (4)	176
O2—H2···O17ⁱ	0.84	1.81	2.644 (4)	176
O3—H3···O14	0.84	1.90	2.730 (4)	171
O4—H4···O21ⁱ	0.84	1.89	2.726 (4)	172
O5—H5···O18	0.84	1.81	2.647 (4)	173
O6—H6···O13ⁱ	0.84	1.90	2.727 (4)	171
O7—H7···O30ⁱ	0.84	1.87	2.698 (3)	167
O8—H8···O34	0.84	1.97	2.775 (3)	159
O9—H9···O33ⁱ	0.84	1.84	2.679 (3)	177
O10—H10···O25	0.84	1.81	2.642 (3)	171
O11—H11···O29	0.84	1.85	2.681 (3)	172
O12—H12···O26ⁱ	0.84	1.86	2.702 (3)	177
O15···N1H			2.737 (5)
O20···O5W			2.740 (7)
O23···O7W			2.810 (5)
O24···O2W			2.840 (5)
O36···O8W			2.797 (6)
O1W···N1Hⁱ			2.856 (5)
O3W···O4W			2.705 (6)
O5W···O8W^x			2.817 (11)
O6W···N2H^xi			2.674 (11)
O6W···O6W^xi			2.723 (11)
O6W···O8W^iv			2.779 (8)
O7W···O8W^x			2.729 (8)

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

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Crystal structure of di­ammonium bis­[tris­(oxamide dioxime-κ2N,N′)nickel(II)] bis­[tris­(oxalato-κ2O,O′)chromate(III)] 6.76-hydrate

Supporting information

Key indicators

checkCIF/PLATON results

Crystal structure of diammonium bis[tris(oxamide dioxime-κ²N,N′)nickel(II)] bis[tris(oxalato-κ²O,O′)chromate(III)] 6.76-hydrate