Aqua­(1,10-phenanthroline-κ²N,N′)(pyridine-2,6-dicarboxyl­ato-κ³N,O,O′)nickel(II) monohydrate

The title complex, [Ni(C₇H₃NO₄)(C₁₂H₈N₂)(H₂O)]·H₂O, has been prepared hydro­thermally. The asymmetric unit contains three water mol­ecules and three nearly identical mol­ecules of the mononuclear nickel(II) complex. A mer-O₃N₃ donor set defines a distorted octa­hedron around the metal atom. The crystal structure contains two independent networks of hydrogen bonds.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.034
• wR factor = 0.081
• Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.80
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O11    -   C106    ..       5.28 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O21    -   C206    ..       5.09 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C203   -   C204    ..       5.07 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ni1    -   O11     ..       5.36 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ni2    -   O21     ..       7.00 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ni2    -   N22     ..       5.82 su
PLAT245_ALERT_2_C U(iso) H2W     Smaller than U(eq) O1W     by ...       0.02 AngSq
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C201   -   C206   ...       1.53 Ang.

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.801
            Tmax scaled      0.799 Tmin scaled      0.796
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 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: Please provide missing details; cell refinement: Please provide missing details; data reduction: Please provide missing details; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

[Aqua(pyridine-2,6-dicarboxylato-κ³N,O,O')(1,10-phenanthroline- κ²N,N')nickel(II)] monohydrate

Crystal data

[Ni(C7H3NO4)(C12H8N2)]·H2O	F(000) = 2712
Mr = 440.03	Dx = 1.623 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 33411 reflections
a = 10.686 (5) Å	θ = 1.3–28.3°
b = 27.285 (13) Å	µ = 1.12 mm^−1
c = 19.169 (9) Å	T = 293 K
β = 104.777 (9)°	Prism, blue
V = 5404 (4) Å^3	0.2 × 0.2 × 0.2 mm
Z = 12

Data collection

Siemens SMART CCD area-detector diffractometer	9027 reflections with I > 2σ(I)
CCD; rotation images; thin–slice scans	Rint = 0.033
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	θmax = 28.3°, θmin = 1.3°
Tmin = 0.994, Tmax = 0.998	h = −10→14
33411 measured reflections	k = −36→35
12839 independent reflections	l = −25→25

Refinement

Refinement on F^2	H atoms treated by a mixture of independent and constrained refinement
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0417P)^2] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.034	(Δ/σ)max = 0.001
wR(F^2) = 0.081	Δρmax = 0.41 e Å^−3
S = 0.94	Δρmin = −0.45 e Å^−3
12839 reflections	Extinction correction: SHELXL97 (Sheldrick, 1997), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
833 parameters	Extinction coefficient: 0.00031 (5)
0 restraints

Special details

Experimental. Selected FT–IR data (KBr, ν, cm^-1): 3401 (w), 1626 (s), 1583 (s), 1519 (w), 1426 (m), 1279 (m), 847 (m), 727 (m).

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
Ni1	1.03620 (3)	0.167210 (9)	0.649506 (13)	0.03279 (7)
O11	1.23959 (14)	0.16211 (5)	0.68082 (7)	0.0412 (4)
O12	1.40041 (16)	0.10664 (7)	0.70707 (10)	0.0628 (5)
O13	0.84360 (14)	0.13938 (5)	0.61718 (7)	0.0383 (3)
O14	0.73110 (16)	0.07025 (6)	0.61857 (10)	0.0579 (5)
O15	1.0445 (2)	0.17367 (6)	0.54387 (9)	0.0418 (4)
N11	1.06282 (17)	0.09531 (6)	0.66092 (8)	0.0345 (4)
N12	1.00720 (17)	0.24210 (6)	0.65028 (9)	0.0377 (4)
N13	1.02258 (17)	0.17749 (6)	0.75570 (9)	0.0370 (4)
C101	1.1829 (2)	0.07874 (8)	0.68512 (11)	0.0393 (5)
C102	1.2046 (3)	0.02952 (9)	0.70319 (13)	0.0536 (6)
H102	1.2881	0.0177	0.7216	0.064*
C103	1.0994 (3)	−0.00112 (9)	0.69317 (15)	0.0626 (7)
H103	1.1122	−0.0342	0.7045	0.075*
C104	0.9751 (3)	0.01646 (8)	0.66657 (13)	0.0528 (6)
H104	0.904	−0.0044	0.659	0.063*
C105	0.9597 (2)	0.06598 (8)	0.65155 (11)	0.0377 (5)
C106	1.2847 (2)	0.11849 (9)	0.69175 (11)	0.0427 (5)
C107	0.8332 (2)	0.09338 (8)	0.62692 (11)	0.0386 (5)
C108	0.9938 (2)	0.27362 (8)	0.59608 (13)	0.0503 (6)
H108	0.9923	0.2614	0.5506	0.06*
C109	0.9820 (3)	0.32405 (9)	0.60398 (17)	0.0646 (8)
H109	0.9713	0.3447	0.5643	0.078*
C110	0.9861 (3)	0.34263 (9)	0.67018 (18)	0.0664 (8)
H110	0.9802	0.3763	0.6765	0.08*
C111	0.9991 (2)	0.31086 (9)	0.72879 (15)	0.0536 (6)
C112	1.0081 (2)	0.26053 (8)	0.71570 (12)	0.0387 (5)
C113	1.0158 (2)	0.22569 (9)	0.77254 (11)	0.0395 (5)
C114	1.0142 (2)	0.24229 (11)	0.84148 (12)	0.0544 (7)
C115	1.0167 (3)	0.20584 (13)	0.89364 (13)	0.0691 (9)
H115	1.0159	0.2149	0.9403	0.083*
C116	1.0203 (3)	0.15796 (13)	0.87697 (13)	0.0650 (8)
H116	1.0203	0.1341	0.9116	0.078*
C117	1.0241 (2)	0.14450 (10)	0.80661 (12)	0.0507 (6)
H117	1.0278	0.1114	0.7956	0.061*
C118	1.0035 (3)	0.32628 (12)	0.80080 (19)	0.0768 (9)
H118	1.002	0.3596	0.8109	0.092*
C119	1.0100 (3)	0.29353 (13)	0.85428 (17)	0.0774 (10)
H119	1.0117	0.3047	0.9004	0.093*
H15A	0.983 (3)	0.1641 (9)	0.5168 (14)	0.058 (9)*
H15B	1.101 (3)	0.1586 (10)	0.5365 (15)	0.070 (11)*
Ni2	0.65024 (3)	0.160592 (9)	0.409016 (13)	0.03425 (8)
O21	0.44688 (16)	0.15619 (6)	0.38268 (8)	0.0483 (4)
O22	0.2868 (2)	0.10129 (9)	0.36884 (13)	0.0920 (7)
O23	0.84408 (14)	0.13440 (5)	0.44625 (7)	0.0395 (3)
O24	0.95513 (19)	0.06430 (6)	0.47262 (11)	0.0710 (6)
O25	0.6520 (2)	0.18108 (7)	0.51374 (9)	0.0455 (4)
N21	0.62406 (19)	0.08999 (6)	0.42150 (9)	0.0401 (4)
N22	0.67169 (18)	0.23290 (6)	0.38328 (10)	0.0407 (4)
N23	0.65743 (17)	0.15335 (6)	0.30163 (9)	0.0367 (4)
C201	0.5038 (2)	0.07286 (9)	0.40506 (13)	0.0495 (6)
C202	0.4830 (3)	0.02288 (11)	0.40883 (16)	0.0730 (9)
H202	0.3995	0.0102	0.3976	0.088*
C203	0.5899 (4)	−0.00781 (10)	0.42974 (18)	0.0821 (10)
H203	0.5777	−0.0414	0.4324	0.098*
C204	0.7131 (3)	0.01080 (9)	0.44649 (15)	0.0625 (7)
H204	0.7848	−0.0096	0.4611	0.075*
C205	0.7273 (2)	0.06075 (8)	0.44100 (12)	0.0428 (5)
C206	0.4019 (3)	0.11309 (11)	0.38373 (13)	0.0556 (7)
C207	0.8542 (2)	0.08770 (8)	0.45470 (12)	0.0438 (5)
C208	0.6796 (2)	0.27244 (9)	0.42464 (15)	0.0549 (6)
H208	0.684	0.2684	0.4734	0.066*
C209	0.6815 (3)	0.32025 (10)	0.3973 (2)	0.0736 (9)
H209	0.6867	0.3472	0.4276	0.088*
C210	0.6759 (3)	0.32660 (10)	0.3267 (2)	0.0757 (9)
H210	0.6755	0.3581	0.308	0.091*
C211	0.6706 (2)	0.28625 (9)	0.28196 (16)	0.0573 (7)
C212	0.6681 (2)	0.23965 (8)	0.31266 (12)	0.0414 (5)
C213	0.6625 (2)	0.19706 (8)	0.26944 (11)	0.0383 (5)
C214	0.6626 (2)	0.20107 (11)	0.19587 (13)	0.0536 (7)
C215	0.6606 (2)	0.15789 (12)	0.15739 (13)	0.0642 (8)
H215	0.6603	0.159	0.1089	0.077*
C216	0.6592 (3)	0.11394 (12)	0.19052 (13)	0.0634 (8)
H216	0.6604	0.0849	0.1654	0.076*
C217	0.6558 (2)	0.11302 (9)	0.26251 (12)	0.0492 (6)
H217	0.6522	0.0828	0.2843	0.059*
C218	0.6691 (3)	0.28916 (12)	0.20692 (18)	0.0762 (10)
H218	0.6705	0.3198	0.1858	0.091*
C219	0.6658 (3)	0.24927 (13)	0.16701 (16)	0.0757 (9)
H219	0.6655	0.2527	0.1187	0.091*
H25A	0.594 (3)	0.1694 (9)	0.5269 (14)	0.053 (9)*
H25B	0.711 (3)	0.1706 (9)	0.5421 (14)	0.052 (9)*
Ni3	0.28367 (2)	0.075170 (9)	0.020223 (13)	0.02929 (7)
O31	0.47127 (13)	0.04514 (5)	0.05463 (7)	0.0358 (3)
O32	0.58666 (14)	−0.00801 (6)	0.13465 (8)	0.0448 (4)
O33	0.07790 (13)	0.08008 (5)	0.01419 (7)	0.0355 (3)
O34	−0.07418 (14)	0.04604 (5)	0.06005 (9)	0.0486 (4)
O35	0.22798 (17)	0.03268 (6)	−0.07157 (8)	0.0383 (4)
N31	0.25857 (16)	0.02392 (5)	0.08882 (8)	0.0299 (4)
N32	0.32508 (16)	0.13301 (6)	−0.03966 (8)	0.0306 (4)
N33	0.31338 (16)	0.13164 (6)	0.09764 (8)	0.0316 (4)
C301	0.3632 (2)	−0.00004 (7)	0.12640 (10)	0.0325 (4)
C302	0.3556 (2)	−0.03099 (8)	0.18209 (12)	0.0447 (6)
H302	0.4283	−0.0474	0.2089	0.054*
C303	0.2370 (3)	−0.03673 (9)	0.19663 (14)	0.0577 (7)
H303	0.2296	−0.0571	0.2343	0.069*
C304	0.1284 (2)	−0.01275 (8)	0.15617 (13)	0.0509 (6)
H304	0.0478	−0.0174	0.1653	0.061*
C305	0.1431 (2)	0.01817 (7)	0.10182 (11)	0.0333 (5)
C306	0.4849 (2)	0.01273 (7)	0.10356 (11)	0.0342 (5)
C307	0.0392 (2)	0.05050 (7)	0.05436 (11)	0.0337 (5)
C308	0.3389 (2)	0.13297 (8)	−0.10641 (11)	0.0390 (5)
H308	0.3381	0.1031	−0.1299	0.047*
C309	0.3545 (2)	0.17579 (8)	−0.14306 (11)	0.0437 (5)
H309	0.365	0.1741	−0.1897	0.052*
C310	0.3544 (2)	0.22007 (8)	−0.11018 (11)	0.0415 (5)
H310	0.3613	0.2489	−0.1349	0.05*
C311	0.3440 (2)	0.22194 (7)	−0.03890 (11)	0.0351 (5)
C312	0.33036 (18)	0.17711 (7)	−0.00555 (10)	0.0295 (4)
C313	0.32348 (18)	0.17649 (7)	0.06761 (10)	0.0296 (4)
C314	0.3287 (2)	0.22053 (7)	0.10574 (11)	0.0359 (5)
C315	0.3258 (2)	0.21756 (8)	0.17860 (12)	0.0444 (6)
H315	0.3289	0.2459	0.2058	0.053*
C316	0.3185 (2)	0.17295 (9)	0.20898 (11)	0.0450 (6)
H316	0.3179	0.1705	0.2573	0.054*
C317	0.3118 (2)	0.13080 (8)	0.16651 (11)	0.0398 (5)
H317	0.3059	0.1006	0.1878	0.048*
C318	0.3449 (2)	0.26614 (8)	0.00045 (12)	0.0445 (6)
H318	0.3505	0.296	−0.022	0.053*
C319	0.3378 (2)	0.26572 (8)	0.06927 (13)	0.0453 (6)
H319	0.3388	0.2952	0.0937	0.054*
H35A	0.180 (3)	0.0120 (9)	−0.0688 (14)	0.061 (9)*
H35B	0.291 (3)	0.0210 (9)	−0.0909 (14)	0.067 (9)*
O1W	0.1956 (3)	0.10761 (11)	0.49860 (19)	0.0912 (8)
H1W	0.211 (4)	0.1074 (15)	0.459 (2)	0.120 (18)*
H2W	0.139 (3)	0.0894 (11)	0.4873 (17)	0.070 (12)*
O2W	0.5080 (3)	0.12559 (8)	0.58117 (17)	0.0807 (7)
H3W	0.427 (3)	0.1234 (11)	0.5561 (16)	0.079 (11)*
H4W	0.496 (5)	0.1286 (19)	0.631 (3)	0.22 (3)*
O3W	0.6773 (3)	0.09247 (9)	0.00863 (14)	0.0763 (7)
H5W	0.616 (4)	0.0753 (14)	0.015 (2)	0.124 (16)*
H6W	0.744 (3)	0.0780 (13)	0.0159 (19)	0.105 (15)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.03610 (16)	0.03462 (14)	0.02687 (13)	−0.00081 (12)	0.00662 (12)	0.00304 (10)
O11	0.0404 (9)	0.0460 (9)	0.0359 (8)	−0.0046 (7)	0.0076 (7)	0.0033 (7)
O12	0.0333 (10)	0.0792 (13)	0.0733 (12)	0.0061 (9)	0.0088 (9)	0.0021 (10)
O13	0.0353 (9)	0.0394 (8)	0.0381 (8)	0.0005 (6)	0.0054 (7)	0.0047 (6)
O14	0.0405 (10)	0.0544 (10)	0.0774 (12)	−0.0088 (8)	0.0124 (9)	0.0112 (9)
O15	0.0411 (11)	0.0533 (10)	0.0301 (8)	−0.0056 (9)	0.0073 (8)	−0.0007 (7)
N11	0.0340 (10)	0.0378 (9)	0.0315 (9)	0.0008 (8)	0.0081 (8)	0.0037 (7)
N12	0.0385 (11)	0.0387 (10)	0.0359 (9)	−0.0011 (8)	0.0092 (8)	0.0034 (8)
N13	0.0331 (10)	0.0481 (11)	0.0293 (9)	0.0014 (8)	0.0070 (8)	0.0051 (8)
C101	0.0390 (13)	0.0472 (13)	0.0324 (10)	0.0044 (10)	0.0106 (10)	0.0010 (9)
C102	0.0492 (16)	0.0474 (14)	0.0631 (16)	0.0163 (12)	0.0125 (13)	0.0102 (12)
C103	0.0670 (19)	0.0392 (14)	0.0819 (19)	0.0126 (13)	0.0195 (16)	0.0135 (13)
C104	0.0563 (17)	0.0402 (13)	0.0612 (15)	−0.0026 (12)	0.0140 (13)	0.0054 (11)
C105	0.0408 (13)	0.0391 (12)	0.0333 (11)	−0.0016 (10)	0.0097 (10)	0.0021 (9)
C106	0.0369 (14)	0.0591 (15)	0.0310 (11)	0.0000 (11)	0.0069 (10)	−0.0012 (10)
C107	0.0394 (13)	0.0437 (12)	0.0327 (11)	−0.0026 (10)	0.0092 (10)	0.0028 (9)
C108	0.0559 (16)	0.0444 (13)	0.0501 (14)	0.0000 (12)	0.0123 (12)	0.0121 (11)
C109	0.0608 (18)	0.0450 (15)	0.089 (2)	0.0025 (13)	0.0206 (17)	0.0231 (14)
C110	0.0541 (18)	0.0381 (14)	0.110 (2)	0.0018 (12)	0.0265 (17)	−0.0018 (15)
C111	0.0373 (14)	0.0474 (14)	0.0773 (18)	−0.0017 (11)	0.0172 (13)	−0.0155 (13)
C112	0.0280 (12)	0.0442 (12)	0.0440 (12)	−0.0004 (9)	0.0092 (10)	−0.0062 (10)
C113	0.0250 (11)	0.0600 (14)	0.0327 (11)	−0.0008 (10)	0.0058 (9)	−0.0064 (10)
C114	0.0345 (14)	0.089 (2)	0.0404 (13)	−0.0019 (13)	0.0104 (11)	−0.0198 (13)
C115	0.0472 (17)	0.133 (3)	0.0285 (12)	0.0009 (17)	0.0122 (12)	−0.0106 (16)
C116	0.0449 (16)	0.116 (3)	0.0344 (13)	0.0040 (16)	0.0104 (12)	0.0210 (15)
C117	0.0439 (15)	0.0704 (16)	0.0373 (12)	0.0020 (12)	0.0095 (11)	0.0161 (11)
C118	0.064 (2)	0.073 (2)	0.095 (2)	−0.0008 (16)	0.0235 (19)	−0.0433 (19)
C119	0.064 (2)	0.108 (3)	0.0627 (18)	−0.0011 (18)	0.0206 (17)	−0.0449 (19)
Ni2	0.04047 (17)	0.03110 (14)	0.02927 (13)	0.00154 (12)	0.00535 (12)	−0.00032 (10)
O21	0.0462 (10)	0.0574 (10)	0.0396 (8)	0.0063 (8)	0.0079 (8)	−0.0020 (7)
O22	0.0439 (13)	0.1166 (18)	0.1158 (18)	−0.0122 (12)	0.0210 (13)	0.0039 (15)
O23	0.0418 (9)	0.0369 (8)	0.0368 (8)	0.0007 (7)	0.0043 (7)	0.0009 (6)
O24	0.0559 (12)	0.0530 (11)	0.0987 (15)	0.0170 (9)	0.0098 (11)	0.0025 (10)
O25	0.0448 (11)	0.0578 (11)	0.0313 (8)	0.0114 (9)	0.0051 (9)	−0.0004 (8)
N21	0.0470 (12)	0.0381 (10)	0.0376 (10)	−0.0040 (9)	0.0149 (9)	0.0018 (8)
N22	0.0411 (11)	0.0348 (10)	0.0436 (10)	0.0017 (8)	0.0060 (9)	−0.0028 (8)
N23	0.0340 (10)	0.0414 (10)	0.0330 (9)	−0.0021 (8)	0.0052 (8)	−0.0016 (8)
C201	0.0516 (16)	0.0531 (14)	0.0469 (13)	−0.0132 (12)	0.0180 (12)	−0.0006 (11)
C202	0.077 (2)	0.0639 (19)	0.084 (2)	−0.0338 (17)	0.0317 (18)	−0.0078 (16)
C203	0.112 (3)	0.0374 (15)	0.103 (2)	−0.0172 (18)	0.038 (2)	−0.0010 (15)
C204	0.082 (2)	0.0376 (13)	0.0720 (18)	−0.0003 (14)	0.0279 (16)	0.0042 (12)
C205	0.0560 (16)	0.0347 (11)	0.0396 (12)	0.0026 (11)	0.0157 (11)	0.0019 (9)
C206	0.0436 (16)	0.0781 (19)	0.0466 (14)	−0.0039 (14)	0.0143 (13)	−0.0036 (13)
C207	0.0490 (15)	0.0421 (13)	0.0394 (12)	0.0044 (11)	0.0094 (11)	−0.0011 (10)
C208	0.0488 (16)	0.0446 (14)	0.0693 (17)	−0.0009 (12)	0.0112 (13)	−0.0140 (12)
C209	0.0578 (19)	0.0382 (15)	0.125 (3)	−0.0037 (13)	0.024 (2)	−0.0197 (16)
C210	0.0573 (19)	0.0404 (15)	0.131 (3)	0.0009 (13)	0.027 (2)	0.0203 (18)
C211	0.0390 (15)	0.0468 (15)	0.0849 (19)	0.0037 (11)	0.0139 (14)	0.0249 (14)
C212	0.0275 (12)	0.0410 (12)	0.0529 (13)	0.0011 (9)	0.0049 (10)	0.0131 (10)
C213	0.0254 (11)	0.0525 (13)	0.0350 (11)	0.0003 (10)	0.0040 (9)	0.0084 (10)
C214	0.0311 (13)	0.088 (2)	0.0408 (13)	0.0008 (12)	0.0069 (11)	0.0172 (13)
C215	0.0435 (16)	0.116 (3)	0.0322 (12)	−0.0104 (16)	0.0076 (12)	−0.0078 (15)
C216	0.0521 (17)	0.096 (2)	0.0428 (14)	−0.0147 (15)	0.0139 (13)	−0.0273 (15)
C217	0.0490 (15)	0.0558 (15)	0.0424 (13)	−0.0088 (12)	0.0107 (12)	−0.0117 (11)
C218	0.0572 (19)	0.082 (2)	0.090 (2)	0.0027 (16)	0.0185 (18)	0.0533 (19)
C219	0.0572 (19)	0.110 (3)	0.0609 (18)	0.0023 (18)	0.0174 (16)	0.0450 (19)
Ni3	0.02861 (14)	0.02904 (13)	0.03127 (13)	−0.00043 (11)	0.00957 (11)	0.00346 (10)
O31	0.0302 (8)	0.0394 (8)	0.0394 (8)	0.0007 (6)	0.0121 (7)	0.0074 (6)
O32	0.0312 (9)	0.0591 (10)	0.0449 (8)	0.0114 (7)	0.0111 (7)	0.0095 (7)
O33	0.0294 (8)	0.0358 (8)	0.0415 (8)	0.0021 (6)	0.0091 (7)	0.0073 (6)
O34	0.0285 (9)	0.0451 (9)	0.0745 (11)	0.0000 (7)	0.0174 (8)	0.0081 (8)
O35	0.0357 (9)	0.0371 (8)	0.0456 (9)	−0.0074 (7)	0.0169 (8)	−0.0069 (7)
N31	0.0284 (9)	0.0284 (8)	0.0343 (8)	−0.0003 (7)	0.0107 (8)	0.0016 (7)
N32	0.0291 (9)	0.0324 (9)	0.0300 (8)	−0.0028 (7)	0.0067 (7)	0.0006 (7)
N33	0.0287 (9)	0.0353 (9)	0.0301 (8)	0.0007 (7)	0.0063 (7)	0.0023 (7)
C301	0.0318 (11)	0.0307 (10)	0.0355 (10)	0.0033 (9)	0.0097 (9)	0.0014 (8)
C302	0.0400 (14)	0.0486 (13)	0.0468 (13)	0.0102 (11)	0.0131 (11)	0.0184 (10)
C303	0.0572 (17)	0.0613 (16)	0.0620 (16)	0.0087 (13)	0.0286 (14)	0.0336 (13)
C304	0.0428 (14)	0.0528 (14)	0.0654 (15)	0.0020 (11)	0.0289 (13)	0.0208 (12)
C305	0.0305 (12)	0.0310 (10)	0.0411 (11)	−0.0009 (9)	0.0142 (10)	0.0020 (9)
C306	0.0333 (12)	0.0353 (11)	0.0350 (11)	0.0018 (9)	0.0104 (10)	−0.0018 (9)
C307	0.0299 (12)	0.0308 (11)	0.0413 (11)	−0.0002 (9)	0.0104 (10)	−0.0036 (9)
C308	0.0413 (13)	0.0442 (12)	0.0315 (11)	−0.0069 (10)	0.0092 (10)	−0.0035 (9)
C309	0.0477 (15)	0.0521 (14)	0.0318 (11)	−0.0116 (11)	0.0111 (10)	0.0045 (10)
C310	0.0419 (14)	0.0421 (12)	0.0387 (12)	−0.0083 (10)	0.0069 (10)	0.0108 (10)
C311	0.0296 (12)	0.0344 (11)	0.0394 (11)	−0.0022 (9)	0.0051 (10)	0.0051 (9)
C312	0.0246 (11)	0.0319 (10)	0.0306 (10)	−0.0014 (8)	0.0040 (9)	0.0020 (8)
C313	0.0227 (10)	0.0332 (10)	0.0307 (10)	0.0005 (8)	0.0031 (8)	0.0019 (8)
C314	0.0281 (11)	0.0396 (11)	0.0379 (11)	−0.0006 (9)	0.0048 (9)	−0.0032 (9)
C315	0.0424 (14)	0.0497 (14)	0.0399 (12)	0.0007 (11)	0.0084 (11)	−0.0126 (10)
C316	0.0438 (14)	0.0595 (15)	0.0304 (11)	0.0029 (11)	0.0072 (10)	−0.0025 (10)
C317	0.0405 (13)	0.0458 (13)	0.0333 (11)	0.0012 (10)	0.0099 (10)	0.0057 (9)
C318	0.0474 (15)	0.0317 (11)	0.0532 (14)	−0.0034 (10)	0.0105 (12)	0.0025 (10)
C319	0.0462 (15)	0.0319 (11)	0.0572 (14)	−0.0029 (10)	0.0119 (12)	−0.0062 (10)
O1W	0.0681 (18)	0.0896 (19)	0.123 (3)	0.0040 (14)	0.0372 (17)	−0.0155 (17)
O2W	0.0712 (17)	0.0644 (13)	0.114 (2)	−0.0071 (12)	0.0378 (16)	0.0012 (13)
O3W	0.0565 (15)	0.0754 (15)	0.1043 (17)	0.0118 (13)	0.0339 (14)	0.0377 (13)

Geometric parameters (Å, º)

Ni1—N11	1.9863 (19)	C208—C209	1.408 (4)
Ni1—O15	2.0568 (19)	C208—H208	0.93
Ni1—N12	2.067 (2)	C209—C210	1.350 (4)
Ni1—N13	2.0964 (19)	C209—H209	0.93
Ni1—O11	2.1066 (18)	C210—C211	1.388 (4)
Ni1—O13	2.1321 (17)	C210—H210	0.93
O11—C106	1.281 (3)	C211—C212	1.404 (3)
O12—C106	1.239 (3)	C211—C218	1.437 (4)
O13—C107	1.278 (2)	C212—C213	1.420 (3)
O14—C107	1.235 (3)	C213—C214	1.415 (3)
O15—H15A	0.77 (3)	C214—C215	1.387 (4)
O15—H15B	0.77 (3)	C214—C219	1.431 (4)
N11—C101	1.328 (3)	C215—C216	1.359 (4)
N11—C105	1.337 (3)	C215—H215	0.93
N12—C108	1.328 (3)	C216—C217	1.390 (3)
N12—C112	1.349 (3)	C216—H216	0.93
N13—C117	1.325 (3)	C217—H217	0.93
N13—C113	1.361 (3)	C218—C219	1.326 (4)
C101—C102	1.391 (3)	C218—H218	0.93
C101—C106	1.518 (3)	C219—H219	0.93
C102—C103	1.374 (4)	Ni3—N31	1.9840 (17)
C102—H102	0.93	Ni3—O35	2.0640 (17)
C103—C104	1.382 (3)	Ni3—N32	2.0647 (17)
C103—H103	0.93	Ni3—N33	2.1065 (17)
C104—C105	1.383 (3)	Ni3—O31	2.1097 (16)
C104—H104	0.93	Ni3—O33	2.1763 (17)
C105—C107	1.511 (3)	O31—C306	1.270 (2)
C108—C109	1.393 (3)	O32—C306	1.236 (2)
C108—H108	0.93	O33—C307	1.256 (2)
C109—C110	1.357 (4)	O34—C307	1.249 (2)
C109—H109	0.93	O35—H35A	0.77 (3)
C110—C111	1.398 (4)	O35—H35B	0.91 (3)
C110—H110	0.93	N31—C305	1.329 (3)
C111—C112	1.404 (3)	N31—C301	1.336 (2)
C111—C118	1.432 (4)	N32—C308	1.325 (3)
C112—C113	1.432 (3)	N32—C312	1.364 (2)
C113—C114	1.401 (3)	N33—C317	1.325 (3)
C114—C115	1.406 (4)	N33—C313	1.368 (2)
C114—C119	1.422 (4)	C301—C302	1.380 (3)
C115—C116	1.348 (4)	C301—C306	1.515 (3)
C115—H115	0.93	C302—C303	1.374 (3)
C116—C117	1.408 (3)	C302—H302	0.93
C116—H116	0.93	C303—C304	1.385 (3)
C117—H117	0.93	C303—H303	0.93
C118—C119	1.348 (4)	C304—C305	1.381 (3)
C118—H118	0.93	C304—H304	0.93
C119—H119	0.93	C305—C307	1.525 (3)
Ni2—N21	1.9699 (19)	C308—C309	1.395 (3)
Ni2—N22	2.0605 (19)	C308—H308	0.93
Ni2—O25	2.0794 (19)	C309—C310	1.363 (3)
Ni2—N23	2.0889 (19)	C309—H309	0.93
Ni2—O21	2.1052 (19)	C310—C311	1.400 (3)
Ni2—O23	2.1347 (17)	C310—H310	0.93
O21—C206	1.273 (3)	C311—C312	1.405 (3)
O22—C206	1.232 (3)	C311—C318	1.421 (3)
O23—C207	1.285 (3)	C312—C313	1.423 (3)
O24—C207	1.225 (3)	C313—C314	1.400 (3)
O25—H25A	0.80 (3)	C314—C315	1.407 (3)
O25—H25B	0.77 (3)	C314—C319	1.433 (3)
N21—C201	1.328 (3)	C315—C316	1.360 (3)
N21—C205	1.335 (3)	C315—H315	0.93
N22—C208	1.329 (3)	C316—C317	1.400 (3)
N22—C212	1.357 (3)	C316—H316	0.93
N23—C217	1.329 (3)	C317—H317	0.93
N23—C213	1.350 (3)	C318—C319	1.340 (3)
C201—C202	1.386 (4)	C318—H318	0.93
C201—C206	1.526 (4)	C319—H319	0.93
C202—C203	1.390 (4)	O1W—H1W	0.82 (4)
C202—H202	0.93	O1W—H2W	0.77 (3)
C203—C204	1.370 (4)	O2W—H3W	0.88 (3)
C203—H203	0.93	O2W—H4W	1.00 (5)
C204—C205	1.378 (3)	O3W—H5W	0.84 (4)
C204—H204	0.93	O3W—H6W	0.80 (3)
C205—C207	1.506 (3)
N11—Ni1—O15	98.75 (7)	O22—C206—C201	118.4 (3)
N11—Ni1—N12	173.17 (7)	O21—C206—C201	115.0 (2)
O15—Ni1—N12	88.08 (7)	O24—C207—O23	126.3 (2)
N11—Ni1—N13	93.94 (7)	O24—C207—C205	118.9 (2)
O15—Ni1—N13	167.31 (7)	O23—C207—C205	114.8 (2)
N12—Ni1—N13	79.23 (7)	N22—C208—C209	122.3 (3)
N11—Ni1—O11	78.17 (6)	N22—C208—H208	118.8
O15—Ni1—O11	89.19 (7)	C209—C208—H208	118.8
N12—Ni1—O11	102.06 (6)	C210—C209—C208	119.4 (3)
N13—Ni1—O11	93.11 (6)	C210—C209—H209	120.3
N11—Ni1—O13	77.34 (7)	C208—C209—H209	120.3
O15—Ni1—O13	91.44 (7)	C209—C210—C211	120.1 (3)
N12—Ni1—O13	102.63 (7)	C209—C210—H210	119.9
N13—Ni1—O13	91.66 (6)	C211—C210—H210	119.9
O11—Ni1—O13	155.31 (6)	C210—C211—C212	117.5 (3)
C106—O11—Ni1	115.21 (14)	C210—C211—C218	124.3 (3)
C107—O13—Ni1	114.89 (13)	C212—C211—C218	118.3 (3)
Ni1—O15—H15A	113 (2)	N22—C212—C211	122.9 (2)
Ni1—O15—H15B	111 (2)	N22—C212—C213	117.21 (18)
H15A—O15—H15B	105 (3)	C211—C212—C213	119.9 (2)
C101—N11—C105	122.25 (19)	N23—C213—C214	122.3 (2)
C101—N11—Ni1	118.24 (14)	N23—C213—C212	117.19 (19)
C105—N11—Ni1	119.11 (15)	C214—C213—C212	120.5 (2)
C108—N12—C112	117.4 (2)	C215—C214—C213	117.4 (2)
C108—N12—Ni1	128.38 (16)	C215—C214—C219	125.0 (3)
C112—N12—Ni1	114.18 (14)	C213—C214—C219	117.6 (3)
C117—N13—C113	118.26 (19)	C216—C215—C214	120.1 (2)
C117—N13—Ni1	129.32 (17)	C216—C215—H215	120
C113—N13—Ni1	112.38 (13)	C214—C215—H215	120
N11—C101—C102	120.0 (2)	C215—C216—C217	119.1 (3)
N11—C101—C106	113.20 (19)	C215—C216—H216	120.5
C102—C101—C106	126.8 (2)	C217—C216—H216	120.5
C103—C102—C101	118.3 (2)	N23—C217—C216	123.0 (2)
C103—C102—H102	120.8	N23—C217—H217	118.5
C101—C102—H102	120.8	C216—C217—H217	118.5
C102—C103—C104	121.0 (2)	C219—C218—C211	121.6 (3)
C102—C103—H103	119.5	C219—C218—H218	119.2
C104—C103—H103	119.5	C211—C218—H218	119.2
C103—C104—C105	117.9 (2)	C218—C219—C214	122.1 (3)
C103—C104—H104	121	C218—C219—H219	118.9
C105—C104—H104	121	C214—C219—H219	118.9
N11—C105—C104	120.4 (2)	N31—Ni3—O35	96.36 (7)
N11—C105—C107	112.77 (18)	N31—Ni3—N32	172.55 (6)
C104—C105—C107	126.7 (2)	O35—Ni3—N32	90.65 (7)
O12—C106—O11	126.3 (2)	N31—Ni3—N33	94.03 (7)
O12—C106—C101	118.9 (2)	O35—Ni3—N33	166.02 (6)
O11—C106—C101	114.7 (2)	N32—Ni3—N33	79.48 (7)
O14—C107—O13	126.2 (2)	N31—Ni3—O31	78.31 (6)
O14—C107—C105	118.5 (2)	O35—Ni3—O31	95.32 (6)
O13—C107—C105	115.30 (19)	N32—Ni3—O31	98.59 (6)
N12—C108—C109	123.3 (2)	N33—Ni3—O31	95.93 (6)
N12—C108—H108	118.4	N31—Ni3—O33	76.88 (6)
C109—C108—H108	118.4	O35—Ni3—O33	85.50 (6)
C110—C109—C108	119.2 (3)	N32—Ni3—O33	106.28 (6)
C110—C109—H109	120.4	N33—Ni3—O33	87.77 (6)
C108—C109—H109	120.4	O31—Ni3—O33	155.11 (5)
C109—C110—C111	119.5 (2)	C306—O31—Ni3	114.96 (13)
C109—C110—H110	120.2	C307—O33—Ni3	114.48 (12)
C111—C110—H110	120.2	Ni3—O35—H35A	114 (2)
C110—C111—C112	117.4 (2)	Ni3—O35—H35B	117.6 (16)
C110—C111—C118	124.4 (3)	H35A—O35—H35B	110 (2)
C112—C111—C118	118.2 (3)	C305—N31—C301	122.03 (17)
N12—C112—C111	123.1 (2)	C305—N31—Ni3	119.77 (13)
N12—C112—C113	116.44 (19)	C301—N31—Ni3	117.78 (13)
C111—C112—C113	120.4 (2)	C308—N32—C312	117.56 (17)
N13—C113—C114	123.4 (2)	C308—N32—Ni3	128.96 (14)
N13—C113—C112	117.21 (18)	C312—N32—Ni3	113.34 (13)
C114—C113—C112	119.4 (2)	C317—N33—C313	117.22 (17)
C113—C114—C115	116.1 (2)	C317—N33—Ni3	130.65 (14)
C113—C114—C119	119.3 (3)	C313—N33—Ni3	111.81 (13)
C115—C114—C119	124.7 (3)	N31—C301—C302	120.68 (19)
C116—C115—C114	120.9 (2)	N31—C301—C306	113.18 (17)
C116—C115—H115	119.5	C302—C301—C306	126.07 (19)
C114—C115—H115	119.5	C303—C302—C301	117.8 (2)
C115—C116—C117	119.3 (2)	C303—C302—H302	121.1
C115—C116—H116	120.3	C301—C302—H302	121.1
C117—C116—H116	120.3	C302—C303—C304	121.2 (2)
N13—C117—C116	122.0 (3)	C302—C303—H303	119.4
N13—C117—H117	119	C304—C303—H303	119.4
C116—C117—H117	119	C305—C304—C303	118.0 (2)
C119—C118—C111	121.4 (3)	C305—C304—H304	121
C119—C118—H118	119.3	C303—C304—H304	121
C111—C118—H118	119.3	N31—C305—C304	120.27 (19)
C118—C119—C114	121.2 (3)	N31—C305—C307	112.95 (17)
C118—C119—H119	119.4	C304—C305—C307	126.70 (19)
C114—C119—H119	119.4	O32—C306—O31	126.6 (2)
N21—Ni2—N22	173.36 (7)	O32—C306—C301	118.03 (18)
N21—Ni2—O25	96.44 (7)	O31—C306—C301	115.38 (18)
N22—Ni2—O25	89.98 (8)	O34—C307—O33	126.47 (19)
N21—Ni2—N23	93.97 (7)	O34—C307—C305	117.82 (18)
N22—Ni2—N23	79.65 (7)	O33—C307—C305	115.68 (18)
O25—Ni2—N23	169.53 (7)	N32—C308—C309	122.9 (2)
N21—Ni2—O21	78.66 (7)	N32—C308—H308	118.6
N22—Ni2—O21	99.69 (7)	C309—C308—H308	118.6
O25—Ni2—O21	90.08 (8)	C310—C309—C308	119.7 (2)
N23—Ni2—O21	93.06 (6)	C310—C309—H309	120.2
N21—Ni2—O23	77.75 (7)	C308—C309—H309	120.2
N22—Ni2—O23	104.06 (7)	C309—C310—C311	119.55 (19)
O25—Ni2—O23	89.90 (7)	C309—C310—H310	120.2
N23—Ni2—O23	91.22 (6)	C311—C310—H310	120.2
O21—Ni2—O23	156.26 (6)	C310—C311—C312	117.12 (18)
C206—O21—Ni2	114.81 (16)	C310—C311—C318	123.88 (19)
C207—O23—Ni2	114.67 (14)	C312—C311—C318	118.99 (19)
Ni2—O25—H25A	112.6 (19)	N32—C312—C311	123.12 (18)
Ni2—O25—H25B	112.7 (19)	N32—C312—C313	117.12 (16)
H25A—O25—H25B	101 (3)	C311—C312—C313	119.76 (18)
C201—N21—C205	122.5 (2)	N33—C313—C314	123.01 (18)
C201—N21—Ni2	118.31 (16)	N33—C313—C312	117.06 (17)
C205—N21—Ni2	119.05 (16)	C314—C313—C312	119.93 (17)
C208—N22—C212	117.8 (2)	C313—C314—C315	117.42 (19)
C208—N22—Ni2	128.96 (17)	C313—C314—C319	118.85 (19)
C212—N22—Ni2	113.10 (14)	C315—C314—C319	123.7 (2)
C217—N23—C213	118.02 (19)	C316—C315—C314	119.7 (2)
C217—N23—Ni2	129.48 (15)	C316—C315—H315	120.2
C213—N23—Ni2	112.49 (14)	C314—C315—H315	120.2
N21—C201—C202	119.4 (3)	C315—C316—C317	119.1 (2)
N21—C201—C206	113.0 (2)	C315—C316—H316	120.5
C202—C201—C206	127.5 (3)	C317—C316—H316	120.5
C201—C202—C203	118.5 (3)	N33—C317—C316	123.6 (2)
C201—C202—H202	120.8	N33—C317—H317	118.2
C203—C202—H202	120.8	C316—C317—H317	118.2
C204—C203—C202	120.9 (3)	C319—C318—C311	121.4 (2)
C204—C203—H203	119.5	C319—C318—H318	119.3
C202—C203—H203	119.5	C311—C318—H318	119.3
C203—C204—C205	117.8 (3)	C318—C319—C314	121.0 (2)
C203—C204—H204	121.1	C318—C319—H319	119.5
C205—C204—H204	121.1	C314—C319—H319	119.5
N21—C205—C204	120.9 (2)	H1W—O1W—H2W	94 (4)
N21—C205—C207	113.59 (19)	H3W—O2W—H4W	100 (3)
C204—C205—C207	125.5 (2)	H5W—O3W—H6W	113 (3)
O22—C206—O21	126.6 (3)
N11—Ni1—O11—C106	0.36 (14)	Ni2—O21—C206—C201	1.0 (3)
O15—Ni1—O11—C106	−98.75 (15)	N21—C201—C206—O22	−178.5 (2)
N12—Ni1—O11—C106	173.38 (14)	C202—C201—C206—O22	1.2 (4)
N13—Ni1—O11—C106	93.74 (15)	N21—C201—C206—O21	2.1 (3)
O13—Ni1—O11—C106	−7.1 (2)	C202—C201—C206—O21	−178.1 (2)
N11—Ni1—O13—C107	7.00 (14)	Ni2—O23—C207—O24	176.8 (2)
O15—Ni1—O13—C107	105.65 (15)	Ni2—O23—C207—C205	−3.5 (2)
N12—Ni1—O13—C107	−165.99 (14)	N21—C205—C207—O24	−179.7 (2)
N13—Ni1—O13—C107	−86.66 (14)	C204—C205—C207—O24	−0.3 (4)
O11—Ni1—O13—C107	14.5 (2)	N21—C205—C207—O23	0.6 (3)
O15—Ni1—N11—C101	91.36 (16)	C204—C205—C207—O23	179.9 (2)
N13—Ni1—N11—C101	−88.31 (15)	C212—N22—C208—C209	1.3 (4)
O11—Ni1—N11—C101	4.04 (14)	Ni2—N22—C208—C209	−173.63 (19)
O13—Ni1—N11—C101	−179.13 (16)	N22—C208—C209—C210	−0.3 (4)
O15—Ni1—N11—C105	−95.72 (16)	C208—C209—C210—C211	−1.2 (5)
N13—Ni1—N11—C105	84.60 (15)	C209—C210—C211—C212	1.6 (4)
O11—Ni1—N11—C105	176.96 (16)	C209—C210—C211—C218	−177.7 (3)
O13—Ni1—N11—C105	−6.21 (14)	C208—N22—C212—C211	−0.8 (3)
O15—Ni1—N12—C108	3.7 (2)	Ni2—N22—C212—C211	174.92 (18)
N13—Ni1—N12—C108	−176.6 (2)	C208—N22—C212—C213	178.6 (2)
O11—Ni1—N12—C108	92.5 (2)	Ni2—N22—C212—C213	−5.6 (2)
O13—Ni1—N12—C108	−87.3 (2)	C210—C211—C212—N22	−0.6 (4)
O15—Ni1—N12—C112	−173.10 (16)	C218—C211—C212—N22	178.7 (2)
N13—Ni1—N12—C112	6.57 (15)	C210—C211—C212—C213	179.9 (2)
O11—Ni1—N12—C112	−84.34 (15)	C218—C211—C212—C213	−0.8 (3)
O13—Ni1—N12—C112	95.86 (15)	C217—N23—C213—C214	1.7 (3)
N11—Ni1—N13—C117	−3.7 (2)	Ni2—N23—C213—C214	−177.35 (17)
O15—Ni1—N13—C117	177.8 (3)	C217—N23—C213—C212	−178.2 (2)
N12—Ni1—N13—C117	176.3 (2)	Ni2—N23—C213—C212	2.8 (2)
O11—Ni1—N13—C117	−82.0 (2)	N22—C212—C213—N23	1.9 (3)
O13—Ni1—N13—C117	73.7 (2)	C211—C212—C213—N23	−178.6 (2)
N11—Ni1—N13—C113	173.88 (14)	N22—C212—C213—C214	−178.0 (2)
O15—Ni1—N13—C113	−4.7 (4)	C211—C212—C213—C214	1.5 (3)
N12—Ni1—N13—C113	−6.16 (14)	N23—C213—C214—C215	−1.6 (3)
O11—Ni1—N13—C113	95.53 (14)	C212—C213—C214—C215	178.2 (2)
O13—Ni1—N13—C113	−108.70 (14)	N23—C213—C214—C219	178.9 (2)
C105—N11—C101—C102	−1.4 (3)	C212—C213—C214—C219	−1.3 (3)
Ni1—N11—C101—C102	171.26 (16)	C213—C214—C215—C216	−0.2 (4)
C105—N11—C101—C106	−179.83 (18)	C219—C214—C215—C216	179.2 (3)
Ni1—N11—C101—C106	−7.2 (2)	C214—C215—C216—C217	1.9 (4)
N11—C101—C102—C103	2.0 (3)	C213—N23—C217—C216	0.1 (3)
C106—C101—C102—C103	−179.9 (2)	Ni2—N23—C217—C216	178.95 (18)
C101—C102—C103—C104	−0.7 (4)	C215—C216—C217—N23	−1.9 (4)
C102—C103—C104—C105	−1.1 (4)	C210—C211—C218—C219	179.1 (3)
C101—N11—C105—C104	−0.5 (3)	C212—C211—C218—C219	−0.2 (4)
Ni1—N11—C105—C104	−173.09 (16)	C211—C218—C219—C214	0.4 (5)
C101—N11—C105—C107	177.32 (17)	C215—C214—C219—C218	−179.1 (3)
Ni1—N11—C105—C107	4.7 (2)	C213—C214—C219—C218	0.3 (4)
C103—C104—C105—N11	1.7 (3)	N31—Ni3—O31—C306	−4.36 (13)
C103—C104—C105—C107	−175.7 (2)	O35—Ni3—O31—C306	−99.77 (14)
Ni1—O11—C106—O12	176.34 (18)	N32—Ni3—O31—C306	168.76 (14)
Ni1—O11—C106—C101	−4.0 (2)	N33—Ni3—O31—C306	88.54 (14)
N11—C101—C106—O12	−173.08 (19)	O33—Ni3—O31—C306	−9.0 (2)
C102—C101—C106—O12	8.6 (3)	N31—Ni3—O33—C307	0.36 (13)
N11—C101—C106—O11	7.3 (3)	O35—Ni3—O33—C307	97.97 (14)
C102—C101—C106—O11	−171.0 (2)	N32—Ni3—O33—C307	−172.66 (13)
Ni1—O13—C107—O14	172.85 (18)	N33—Ni3—O33—C307	−94.30 (14)
Ni1—O13—C107—C105	−6.6 (2)	O31—Ni3—O33—C307	5.0 (2)
N11—C105—C107—O14	−177.85 (19)	O35—Ni3—N31—C305	−87.28 (15)
C104—C105—C107—O14	−0.2 (3)	N33—Ni3—N31—C305	83.35 (15)
N11—C105—C107—O13	1.7 (3)	O31—Ni3—N31—C305	178.58 (16)
C104—C105—C107—O13	179.3 (2)	O33—Ni3—N31—C305	−3.42 (14)
C112—N12—C108—C109	0.5 (4)	O35—Ni3—N31—C301	100.02 (14)
Ni1—N12—C108—C109	−176.22 (19)	N33—Ni3—N31—C301	−89.36 (14)
N12—C108—C109—C110	1.1 (4)	O31—Ni3—N31—C301	5.87 (13)
C108—C109—C110—C111	−1.5 (4)	O33—Ni3—N31—C301	−176.12 (15)
C109—C110—C111—C112	0.4 (4)	O35—Ni3—N32—C308	−14.69 (18)
C109—C110—C111—C118	−179.5 (3)	N33—Ni3—N32—C308	175.28 (19)
C108—N12—C112—C111	−1.7 (3)	O31—Ni3—N32—C308	80.79 (18)
Ni1—N12—C112—C111	175.49 (17)	O33—Ni3—N32—C308	−100.19 (18)
C108—N12—C112—C113	176.8 (2)	O35—Ni3—N32—C312	160.90 (14)
Ni1—N12—C112—C113	−6.0 (2)	N33—Ni3—N32—C312	−9.13 (13)
C110—C111—C112—N12	1.3 (3)	O31—Ni3—N32—C312	−103.62 (13)
C118—C111—C112—N12	−178.8 (2)	O33—Ni3—N32—C312	75.39 (14)
C110—C111—C112—C113	−177.2 (2)	N31—Ni3—N33—C317	−1.20 (19)
C118—C111—C112—C113	2.7 (3)	O35—Ni3—N33—C317	136.7 (3)
C117—N13—C113—C114	1.9 (3)	N32—Ni3—N33—C317	−177.5 (2)
Ni1—N13—C113—C114	−175.92 (17)	O31—Ni3—N33—C317	−79.85 (19)
C117—N13—C113—C112	−177.1 (2)	O33—Ni3—N33—C317	75.47 (19)
Ni1—N13—C113—C112	5.0 (2)	N31—Ni3—N33—C313	−174.37 (13)
N12—C112—C113—N13	0.5 (3)	O35—Ni3—N33—C313	−36.4 (4)
C111—C112—C113—N13	179.13 (19)	N32—Ni3—N33—C313	9.32 (13)
N12—C112—C113—C114	−178.6 (2)	O31—Ni3—N33—C313	106.99 (13)
C111—C112—C113—C114	0.0 (3)	O33—Ni3—N33—C313	−97.69 (13)
N13—C113—C114—C115	−1.6 (3)	C305—N31—C301—C302	−1.8 (3)
C112—C113—C114—C115	177.5 (2)	Ni3—N31—C301—C302	170.74 (16)
N13—C113—C114—C119	178.5 (2)	C305—N31—C301—C306	−178.90 (17)
C112—C113—C114—C119	−2.4 (3)	Ni3—N31—C301—C306	−6.4 (2)
C113—C114—C115—C116	−0.1 (4)	N31—C301—C302—C303	0.9 (3)
C119—C114—C115—C116	179.8 (3)	C306—C301—C302—C303	177.6 (2)
C114—C115—C116—C117	1.2 (4)	C301—C302—C303—C304	0.8 (4)
C113—N13—C117—C116	−0.7 (3)	C302—C303—C304—C305	−1.6 (4)
Ni1—N13—C117—C116	176.78 (17)	C301—N31—C305—C304	0.9 (3)
C115—C116—C117—N13	−0.9 (4)	Ni3—N31—C305—C304	−171.46 (17)
C110—C111—C118—C119	176.8 (3)	C301—N31—C305—C307	177.86 (16)
C112—C111—C118—C119	−3.1 (4)	Ni3—N31—C305—C307	5.5 (2)
C111—C118—C119—C114	0.8 (5)	C303—C304—C305—N31	0.8 (3)
C113—C114—C119—C118	2.0 (4)	C303—C304—C305—C307	−175.7 (2)
C115—C114—C119—C118	−177.8 (3)	Ni3—O31—C306—O32	−175.92 (17)
N21—Ni2—O21—C206	−2.51 (16)	Ni3—O31—C306—C301	2.3 (2)
N22—Ni2—O21—C206	170.95 (16)	N31—C301—C306—O32	−179.17 (17)
O25—Ni2—O21—C206	−99.07 (16)	C302—C301—C306—O32	3.9 (3)
N23—Ni2—O21—C206	90.93 (16)	N31—C301—C306—O31	2.4 (3)
O23—Ni2—O21—C206	−9.1 (2)	C302—C301—C306—O31	−174.5 (2)
N21—Ni2—O23—C207	3.89 (14)	Ni3—O33—C307—O34	−179.45 (17)
N22—Ni2—O23—C207	−169.55 (14)	Ni3—O33—C307—C305	2.3 (2)
O25—Ni2—O23—C207	100.51 (15)	N31—C305—C307—O34	176.60 (18)
N23—Ni2—O23—C207	−89.91 (15)	C304—C305—C307—O34	−6.7 (3)
O21—Ni2—O23—C207	10.5 (2)	N31—C305—C307—O33	−5.0 (3)
O25—Ni2—N21—C201	92.64 (17)	C304—C305—C307—O33	171.7 (2)
N23—Ni2—N21—C201	−88.48 (17)	C312—N32—C308—C309	−1.9 (3)
O21—Ni2—N21—C201	3.85 (16)	Ni3—N32—C308—C309	173.55 (16)
O23—Ni2—N21—C201	−178.87 (17)	N32—C308—C309—C310	−0.8 (3)
O25—Ni2—N21—C205	−92.14 (17)	C308—C309—C310—C311	2.6 (3)
N23—Ni2—N21—C205	86.74 (16)	C309—C310—C311—C312	−1.7 (3)
O21—Ni2—N21—C205	179.07 (17)	C309—C310—C311—C318	179.0 (2)
O23—Ni2—N21—C205	−3.65 (15)	C308—N32—C312—C311	2.8 (3)
O25—Ni2—N22—C208	−0.9 (2)	Ni3—N32—C312—C311	−173.32 (15)
N23—Ni2—N22—C208	−179.5 (2)	C308—N32—C312—C313	−176.22 (18)
O21—Ni2—N22—C208	89.1 (2)	Ni3—N32—C312—C313	7.6 (2)
O23—Ni2—N22—C208	−90.8 (2)	C310—C311—C312—N32	−1.0 (3)
O25—Ni2—N22—C212	−176.11 (16)	C318—C311—C312—N32	178.25 (19)
N23—Ni2—N22—C212	5.34 (15)	C310—C311—C312—C313	177.98 (19)
O21—Ni2—N22—C212	−86.04 (15)	C318—C311—C312—C313	−2.7 (3)
O23—Ni2—N22—C212	94.00 (15)	C317—N33—C313—C314	−1.7 (3)
N21—Ni2—N23—C217	−5.1 (2)	Ni3—N33—C313—C314	172.52 (15)
N22—Ni2—N23—C217	176.7 (2)	C317—N33—C313—C312	177.56 (18)
O21—Ni2—N23—C217	−84.0 (2)	Ni3—N33—C313—C312	−8.3 (2)
O23—Ni2—N23—C217	72.7 (2)	N32—C312—C313—N33	0.6 (3)
N21—Ni2—N23—C213	173.78 (15)	C311—C312—C313—N33	−178.47 (17)
N22—Ni2—N23—C213	−4.36 (14)	N32—C312—C313—C314	179.83 (17)
O21—Ni2—N23—C213	94.94 (15)	C311—C312—C313—C314	0.8 (3)
O23—Ni2—N23—C213	−108.42 (14)	N33—C313—C314—C315	1.2 (3)
C205—N21—C201—C202	0.7 (3)	C312—C313—C314—C315	−177.94 (19)
Ni2—N21—C201—C202	175.79 (19)	N33—C313—C314—C319	−179.29 (19)
C205—N21—C201—C206	−179.47 (19)	C312—C313—C314—C319	1.5 (3)
Ni2—N21—C201—C206	−4.4 (3)	C313—C314—C315—C316	0.2 (3)
N21—C201—C202—C203	−0.1 (4)	C319—C314—C315—C316	−179.3 (2)
C206—C201—C202—C203	−179.9 (3)	C314—C315—C316—C317	−1.0 (3)
C201—C202—C203—C204	0.2 (5)	C313—N33—C317—C316	0.7 (3)
C202—C203—C204—C205	−0.8 (4)	Ni3—N33—C317—C316	−172.17 (16)
C201—N21—C205—C204	−1.4 (3)	C315—C316—C317—N33	0.6 (4)
Ni2—N21—C205—C204	−176.43 (18)	C310—C311—C318—C319	−178.3 (2)
C201—N21—C205—C207	177.97 (19)	C312—C311—C318—C319	2.5 (3)
Ni2—N21—C205—C207	3.0 (2)	C311—C318—C319—C314	−0.2 (4)
C203—C204—C205—N21	1.4 (4)	C313—C314—C319—C318	−1.9 (3)
C203—C204—C205—C207	−177.9 (2)	C315—C314—C319—C318	177.6 (2)
Ni2—O21—C206—O22	−178.3 (2)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O15—H15A···O23	0.77 (3)	1.92 (3)	2.682 (2)	173 (3)
O15—H15B···O1W^i	0.77 (3)	1.96 (3)	2.707 (3)	161 (3)
O25—H25A···O2W	0.80 (3)	1.96 (3)	2.710 (3)	157 (3)
O25—H25B···O13	0.77 (3)	1.94 (3)	2.711 (2)	173 (3)
O35—H35A···O34^ii	0.77 (3)	1.98 (3)	2.747 (2)	173 (3)
O35—H35B···O32^iii	0.91 (3)	1.76 (3)	2.657 (2)	170 (2)
O1W—H1W···O22	0.82 (4)	2.09 (4)	2.899 (4)	168 (4)
O1W—H2W···O24^iv	0.77 (3)	2.03 (3)	2.756 (4)	157 (3)
O2W—H3W···O1W	0.88 (3)	2.47 (3)	3.346 (4)	171 (3)
O2W—H4W···O12^iv	1.00 (5)	2.07 (6)	2.971 (3)	149 (4)
O3W—H5W···O31	0.84 (4)	2.06 (4)	2.878 (3)	165 (4)
O3W—H6W···O34^i	0.80 (3)	2.10 (4)	2.880 (3)	166 (4)

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