The structure of the title nickel(II) complex, (2-{2-[α-(5-chloro-2-oxidophenyl)benzylideneamino]phenyliminomethyl}-5-hydroxyphenolato)nickel(II) methanol disolvate, [Ni(C26H17ClN2O3)]·2CH3OH, containing an unsymmetrical tetradentate schiff base, comprises two neutral [Ni(CBP-PHEN-4-OHSAL)] complex molecules and four methanol solvent molecules in the asymmetric unit. Each NiII center exists in a four-coordinate square-planar geometry defined by an N2O2 donor set.
Supporting information
CCDC reference: 239075
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.007 Å
- R factor = 0.053
- wR factor = 0.129
- Data-to-parameter ratio = 15.4
checkCIF/PLATON results
No syntax errors found
Alert level C
ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
Tmin and Tmax reported: 0.779 1.000
Tmin' and Tmax expected: 0.734 0.837
RR' = 0.888
Please check that your absorption correction is appropriate.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.88
PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.84
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ?
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 2
O2 -NI1 -N1 -C7 37.00 2.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 5
O2 -NI1 -N1 -C14 -137.00 2.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 7
O1 -NI1 -N2 -C20 56.40 1.50 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 10
O1 -NI1 -N2 -C19 -116.90 1.40 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 14
O5 -NI2 -N3 -C33 -42.00 2.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 17
O5 -NI2 -N3 -C40 132.00 2.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 19
O4 -NI2 -N4 -C46 -56.40 1.50 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 22
O4 -NI2 -N4 -C45 116.90 1.30 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 26
N2 -NI1 -O1 -C1 137.50 1.30 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 30
N1 -NI1 -O2 -C22 128.00 2.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 32
N4 -NI2 -O4 -C27 -139.50 1.30 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 36
N3 -NI2 -O5 -C48 -123.00 2.00 1.555 1.555 1.555 1.555
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 0.837
Tmax scaled 0.837 Tmin scaled 0.652
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
18 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
0 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
14 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL (Bruker, 1997).
(2-{2-[
α-(5-chloro-2-oxidophenyl)benzylideneamino]phenyliminomethyl}-
5-hydroxyphenolato)nickel(II) methanol disolvate
top
Crystal data top
[Ni(C26H17ClN2O3)]·2CH4O | Z = 4 |
Mr = 563.66 | F(000) = 1168 |
Triclinic, P1 | Dx = 1.443 Mg m−3 |
a = 13.856 (10) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 14.172 (10) Å | Cell parameters from 870 reflections |
c = 15.863 (11) Å | θ = 3.0–25.9° |
α = 95.181 (12)° | µ = 0.89 mm−1 |
β = 101.862 (12)° | T = 293 K |
γ = 119.151 (11)° | Prism, yellow |
V = 2595 (3) Å3 | 0.34 × 0.22 × 0.20 mm |
Data collection top
Bruker SMART CCD area-detector diffractometer | 10432 independent reflections |
Radiation source: fine-focus sealed tube | 6469 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.026 |
φ and ω scans | θmax = 26.4°, θmin = 1.4° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −17→9 |
Tmin = 0.779, Tmax = 1 | k = −15→17 |
14885 measured reflections | l = −17→19 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.053 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.129 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0498P)2 + 0.9807P] where P = (Fo2 + 2Fc2)/3 |
10432 reflections | (Δ/σ)max = 0.001 |
677 parameters | Δρmax = 0.45 e Å−3 |
0 restraints | Δρmin = −0.34 e Å−3 |
Special details top
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. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ni1 | 0.09652 (4) | 0.12442 (4) | 0.22317 (3) | 0.03893 (14) | |
Ni2 | 0.62782 (4) | 0.59689 (4) | 0.71354 (3) | 0.03888 (14) | |
Cl1 | 0.45407 (14) | −0.09591 (14) | 0.16687 (10) | 0.0933 (5) | |
Cl2 | 0.38731 (14) | 0.92875 (13) | 0.59273 (11) | 0.0959 (5) | |
N1 | 0.1404 (3) | 0.1217 (2) | 0.11910 (19) | 0.0385 (7) | |
N2 | 0.0368 (3) | 0.2083 (2) | 0.18176 (19) | 0.0386 (7) | |
N3 | 0.6243 (3) | 0.6378 (2) | 0.60370 (19) | 0.0397 (7) | |
N4 | 0.7227 (3) | 0.5471 (2) | 0.68944 (19) | 0.0402 (7) | |
O1 | 0.1426 (2) | 0.0320 (2) | 0.26505 (17) | 0.0504 (7) | |
O2 | 0.0623 (2) | 0.1299 (2) | 0.32897 (16) | 0.0496 (7) | |
O3 | −0.0723 (3) | 0.2189 (3) | 0.5572 (2) | 0.0713 (9) | |
H3 | −0.0458 | 0.1845 | 0.5814 | 0.107* | |
O4 | 0.5249 (2) | 0.6337 (2) | 0.73858 (16) | 0.0481 (7) | |
O5 | 0.6343 (2) | 0.5652 (2) | 0.82384 (16) | 0.0484 (7) | |
O6 | 0.7323 (3) | 0.4421 (3) | 1.0772 (2) | 0.0733 (10) | |
H6 | 0.6900 | 0.4606 | 1.0928 | 0.110* | |
C1 | 0.2082 (3) | 0.0026 (3) | 0.2372 (3) | 0.0440 (9) | |
C2 | 0.2378 (4) | −0.0657 (4) | 0.2825 (3) | 0.0588 (12) | |
H2 | 0.2066 | −0.0902 | 0.3284 | 0.071* | |
C3 | 0.3101 (4) | −0.0964 (4) | 0.2612 (3) | 0.0666 (13) | |
H3A | 0.3288 | −0.1403 | 0.2927 | 0.080* | |
C4 | 0.3561 (4) | −0.0614 (4) | 0.1915 (3) | 0.0604 (12) | |
C5 | 0.3284 (4) | 0.0023 (3) | 0.1450 (3) | 0.0521 (10) | |
H5 | 0.3614 | 0.0261 | 0.0998 | 0.062* | |
C6 | 0.2502 (3) | 0.0335 (3) | 0.1636 (2) | 0.0403 (9) | |
C7 | 0.2138 (3) | 0.0917 (3) | 0.1061 (2) | 0.0399 (9) | |
C8 | 0.2679 (3) | 0.1186 (3) | 0.0321 (2) | 0.0412 (9) | |
C9 | 0.2378 (4) | 0.0385 (3) | −0.0414 (3) | 0.0543 (11) | |
H9 | 0.1829 | −0.0352 | −0.0458 | 0.065* | |
C10 | 0.2893 (5) | 0.0680 (4) | −0.1084 (3) | 0.0655 (13) | |
H10 | 0.2676 | 0.0143 | −0.1582 | 0.079* | |
C11 | 0.3722 (4) | 0.1759 (4) | −0.1015 (3) | 0.0657 (13) | |
H11 | 0.4068 | 0.1956 | −0.1466 | 0.079* | |
C12 | 0.4043 (4) | 0.2555 (4) | −0.0271 (3) | 0.0598 (12) | |
H12 | 0.4617 | 0.3286 | −0.0218 | 0.072* | |
C13 | 0.3519 (3) | 0.2272 (3) | 0.0390 (3) | 0.0467 (10) | |
H13 | 0.3729 | 0.2813 | 0.0884 | 0.056* | |
C14 | 0.0922 (3) | 0.1682 (3) | 0.0574 (2) | 0.0395 (9) | |
C15 | 0.0849 (4) | 0.1607 (4) | −0.0324 (3) | 0.0540 (11) | |
H15 | 0.1143 | 0.1234 | −0.0591 | 0.065* | |
C16 | 0.0338 (4) | 0.2087 (4) | −0.0812 (3) | 0.0598 (12) | |
H16 | 0.0298 | 0.2040 | −0.1409 | 0.072* | |
C17 | −0.0111 (4) | 0.2633 (4) | −0.0436 (3) | 0.0595 (12) | |
H17 | −0.0426 | 0.2976 | −0.0770 | 0.071* | |
C18 | −0.0095 (4) | 0.2673 (3) | 0.0427 (3) | 0.0548 (11) | |
H18 | −0.0415 | 0.3029 | 0.0679 | 0.066* | |
C19 | 0.0399 (3) | 0.2180 (3) | 0.0936 (2) | 0.0400 (9) | |
C20 | −0.0141 (3) | 0.2469 (3) | 0.2222 (2) | 0.0428 (9) | |
H20 | −0.0451 | 0.2837 | 0.1918 | 0.051* | |
C21 | −0.0266 (3) | 0.2380 (3) | 0.3079 (2) | 0.0422 (9) | |
C22 | 0.0125 (3) | 0.1790 (3) | 0.3583 (2) | 0.0397 (9) | |
C23 | −0.0028 (3) | 0.1735 (3) | 0.4431 (2) | 0.0461 (10) | |
H23 | 0.0231 | 0.1360 | 0.4773 | 0.055* | |
C24 | −0.0554 (4) | 0.2230 (3) | 0.4758 (3) | 0.0512 (10) | |
C25 | −0.0956 (4) | 0.2810 (4) | 0.4266 (3) | 0.0621 (12) | |
H25 | −0.1312 | 0.3142 | 0.4496 | 0.075* | |
C26 | −0.0813 (4) | 0.2873 (4) | 0.3445 (3) | 0.0583 (12) | |
H26 | −0.1081 | 0.3250 | 0.3113 | 0.070* | |
C27 | 0.4927 (3) | 0.6961 (3) | 0.7002 (2) | 0.0423 (9) | |
C28 | 0.4207 (4) | 0.7229 (3) | 0.7350 (3) | 0.0540 (11) | |
H28 | 0.3958 | 0.6934 | 0.7817 | 0.065* | |
C29 | 0.3869 (4) | 0.7916 (4) | 0.7015 (3) | 0.0624 (12) | |
H29 | 0.3389 | 0.8078 | 0.7247 | 0.075* | |
C30 | 0.4252 (4) | 0.8364 (4) | 0.6325 (3) | 0.0604 (12) | |
C31 | 0.4922 (4) | 0.8112 (3) | 0.5958 (3) | 0.0562 (11) | |
H31 | 0.5167 | 0.8430 | 0.5497 | 0.067* | |
C32 | 0.5258 (3) | 0.7369 (3) | 0.6262 (3) | 0.0440 (9) | |
C33 | 0.5878 (3) | 0.7041 (3) | 0.5790 (2) | 0.0402 (9) | |
C34 | 0.6110 (3) | 0.7541 (3) | 0.5002 (2) | 0.0421 (9) | |
C35 | 0.5225 (4) | 0.7182 (3) | 0.4230 (3) | 0.0556 (11) | |
H35 | 0.4490 | 0.6598 | 0.4183 | 0.067* | |
C36 | 0.5437 (5) | 0.7696 (4) | 0.3527 (3) | 0.0639 (13) | |
H36 | 0.4852 | 0.7440 | 0.3002 | 0.077* | |
C37 | 0.6511 (5) | 0.8580 (4) | 0.3611 (3) | 0.0671 (13) | |
H37 | 0.6651 | 0.8932 | 0.3145 | 0.081* | |
C38 | 0.7391 (4) | 0.8952 (4) | 0.4388 (3) | 0.0644 (13) | |
H38 | 0.8116 | 0.9559 | 0.4444 | 0.077* | |
C39 | 0.7195 (4) | 0.8424 (3) | 0.5081 (3) | 0.0487 (10) | |
H39 | 0.7791 | 0.8663 | 0.5596 | 0.058* | |
C40 | 0.6772 (3) | 0.5959 (3) | 0.5537 (2) | 0.0402 (9) | |
C41 | 0.6717 (4) | 0.5892 (3) | 0.4645 (3) | 0.0514 (11) | |
H41 | 0.6299 | 0.6140 | 0.4297 | 0.062* | |
C42 | 0.7275 (4) | 0.5460 (3) | 0.4271 (3) | 0.0574 (11) | |
H42 | 0.7232 | 0.5427 | 0.3675 | 0.069* | |
C43 | 0.7894 (4) | 0.5078 (3) | 0.4765 (3) | 0.0596 (12) | |
H43 | 0.8290 | 0.4816 | 0.4511 | 0.071* | |
C44 | 0.7923 (4) | 0.5089 (3) | 0.5642 (3) | 0.0528 (11) | |
H44 | 0.8323 | 0.4816 | 0.5978 | 0.063* | |
C45 | 0.7346 (3) | 0.5511 (3) | 0.6020 (2) | 0.0396 (9) | |
C46 | 0.7669 (3) | 0.5020 (3) | 0.7406 (3) | 0.0476 (10) | |
H46 | 0.8095 | 0.4765 | 0.7189 | 0.057* | |
C47 | 0.7555 (3) | 0.4885 (3) | 0.8260 (3) | 0.0450 (9) | |
C48 | 0.6894 (3) | 0.5219 (3) | 0.8647 (2) | 0.0423 (9) | |
C49 | 0.6829 (3) | 0.5060 (3) | 0.9499 (2) | 0.0474 (10) | |
H49 | 0.6407 | 0.5278 | 0.9763 | 0.057* | |
C50 | 0.7372 (4) | 0.4593 (4) | 0.9946 (3) | 0.0547 (11) | |
C51 | 0.8011 (4) | 0.4249 (4) | 0.9563 (3) | 0.0704 (14) | |
H51 | 0.8372 | 0.3924 | 0.9870 | 0.085* | |
C52 | 0.8098 (4) | 0.4395 (4) | 0.8740 (3) | 0.0675 (13) | |
H52 | 0.8522 | 0.4167 | 0.8488 | 0.081* | |
C53 | 0.8971 (5) | 0.8544 (5) | 0.3089 (4) | 0.110 (2) | |
H53A | 0.8436 | 0.8108 | 0.3395 | 0.165* | |
H53B | 0.8880 | 0.8074 | 0.2566 | 0.165* | |
H53C | 0.8822 | 0.9107 | 0.2927 | 0.165* | |
C54 | 0.6439 (5) | 0.5998 (4) | 0.1874 (4) | 0.0965 (19) | |
H54A | 0.6768 | 0.6138 | 0.2499 | 0.145* | |
H54B | 0.5823 | 0.6146 | 0.1766 | 0.145* | |
H54C | 0.7021 | 0.6470 | 0.1618 | 0.145* | |
C55 | 0.9684 (7) | 0.5752 (7) | 0.2613 (5) | 0.138 (3) | |
H55A | 0.9116 | 0.5483 | 0.2930 | 0.208* | |
H55B | 0.9527 | 0.5154 | 0.2164 | 0.208* | |
H55C | 0.9658 | 0.6322 | 0.2344 | 0.208* | |
C56 | 0.6752 (8) | 0.1807 (6) | 0.0774 (5) | 0.135 (3) | |
H56A | 0.6839 | 0.1194 | 0.0884 | 0.203* | |
H56B | 0.6739 | 0.1868 | 0.0174 | 0.203* | |
H56C | 0.6043 | 0.1689 | 0.0869 | 0.203* | |
O7 | 1.0039 (3) | 0.9015 (3) | 0.3612 (3) | 0.0970 (12) | |
H7 | 1.0487 | 0.9468 | 0.3385 | 0.145* | |
O8 | 0.6019 (4) | 0.4921 (3) | 0.1504 (3) | 0.0902 (11) | |
H8 | 0.5547 | 0.4518 | 0.1741 | 0.135* | |
O9 | 1.0755 (6) | 0.6175 (5) | 0.3186 (3) | 0.1428 (19) | |
H9A | 1.0892 | 0.6689 | 0.3568 | 0.214* | |
O10 | 0.7666 (4) | 0.2773 (4) | 0.1342 (3) | 0.1065 (14) | |
H10A | 0.7667 | 0.3308 | 0.1183 | 0.160* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ni1 | 0.0436 (3) | 0.0424 (3) | 0.0396 (3) | 0.0269 (3) | 0.0143 (2) | 0.0149 (2) |
Ni2 | 0.0414 (3) | 0.0417 (3) | 0.0384 (3) | 0.0253 (2) | 0.0097 (2) | 0.0120 (2) |
Cl1 | 0.1132 (12) | 0.1498 (13) | 0.0926 (10) | 0.1117 (12) | 0.0512 (9) | 0.0505 (9) |
Cl2 | 0.1204 (13) | 0.1061 (11) | 0.1302 (12) | 0.0942 (11) | 0.0581 (10) | 0.0674 (10) |
N1 | 0.0377 (18) | 0.0388 (17) | 0.0394 (17) | 0.0199 (15) | 0.0110 (14) | 0.0110 (14) |
N2 | 0.0422 (19) | 0.0379 (17) | 0.0415 (18) | 0.0247 (16) | 0.0107 (15) | 0.0143 (14) |
N3 | 0.0367 (19) | 0.0394 (17) | 0.0424 (18) | 0.0188 (16) | 0.0116 (14) | 0.0112 (14) |
N4 | 0.0393 (19) | 0.0395 (17) | 0.0406 (18) | 0.0200 (16) | 0.0100 (14) | 0.0098 (14) |
O1 | 0.068 (2) | 0.0645 (18) | 0.0531 (16) | 0.0506 (17) | 0.0321 (15) | 0.0312 (14) |
O2 | 0.0660 (19) | 0.0617 (17) | 0.0448 (15) | 0.0468 (16) | 0.0213 (14) | 0.0210 (13) |
O3 | 0.105 (3) | 0.092 (2) | 0.061 (2) | 0.072 (2) | 0.0473 (19) | 0.0322 (17) |
O4 | 0.0595 (18) | 0.0576 (17) | 0.0458 (15) | 0.0418 (16) | 0.0170 (13) | 0.0208 (13) |
O5 | 0.0580 (18) | 0.0607 (17) | 0.0459 (15) | 0.0422 (16) | 0.0181 (13) | 0.0217 (13) |
O6 | 0.099 (3) | 0.108 (3) | 0.0595 (19) | 0.078 (2) | 0.0362 (18) | 0.0499 (19) |
C1 | 0.048 (2) | 0.048 (2) | 0.048 (2) | 0.032 (2) | 0.0152 (19) | 0.0163 (19) |
C2 | 0.071 (3) | 0.073 (3) | 0.063 (3) | 0.052 (3) | 0.033 (2) | 0.036 (2) |
C3 | 0.082 (4) | 0.085 (3) | 0.071 (3) | 0.065 (3) | 0.029 (3) | 0.039 (3) |
C4 | 0.065 (3) | 0.079 (3) | 0.063 (3) | 0.054 (3) | 0.023 (2) | 0.022 (2) |
C5 | 0.050 (3) | 0.061 (3) | 0.054 (3) | 0.033 (2) | 0.019 (2) | 0.018 (2) |
C6 | 0.039 (2) | 0.039 (2) | 0.046 (2) | 0.0216 (19) | 0.0139 (18) | 0.0109 (17) |
C7 | 0.037 (2) | 0.035 (2) | 0.043 (2) | 0.0151 (18) | 0.0118 (18) | 0.0075 (17) |
C8 | 0.044 (2) | 0.043 (2) | 0.043 (2) | 0.027 (2) | 0.0147 (18) | 0.0141 (18) |
C9 | 0.068 (3) | 0.042 (2) | 0.055 (3) | 0.029 (2) | 0.022 (2) | 0.006 (2) |
C10 | 0.099 (4) | 0.075 (3) | 0.047 (3) | 0.061 (3) | 0.027 (3) | 0.014 (2) |
C11 | 0.087 (4) | 0.088 (4) | 0.063 (3) | 0.063 (3) | 0.046 (3) | 0.040 (3) |
C12 | 0.057 (3) | 0.057 (3) | 0.069 (3) | 0.026 (2) | 0.028 (2) | 0.030 (2) |
C13 | 0.050 (3) | 0.047 (2) | 0.046 (2) | 0.026 (2) | 0.0157 (19) | 0.0127 (19) |
C14 | 0.036 (2) | 0.040 (2) | 0.038 (2) | 0.0167 (18) | 0.0089 (17) | 0.0113 (17) |
C15 | 0.054 (3) | 0.066 (3) | 0.044 (2) | 0.033 (2) | 0.012 (2) | 0.015 (2) |
C16 | 0.061 (3) | 0.081 (3) | 0.042 (2) | 0.039 (3) | 0.011 (2) | 0.020 (2) |
C17 | 0.071 (3) | 0.073 (3) | 0.050 (3) | 0.047 (3) | 0.017 (2) | 0.030 (2) |
C18 | 0.066 (3) | 0.065 (3) | 0.052 (3) | 0.045 (3) | 0.018 (2) | 0.025 (2) |
C19 | 0.036 (2) | 0.039 (2) | 0.040 (2) | 0.0162 (18) | 0.0087 (17) | 0.0130 (17) |
C20 | 0.044 (2) | 0.047 (2) | 0.048 (2) | 0.030 (2) | 0.0127 (19) | 0.0189 (19) |
C21 | 0.046 (2) | 0.045 (2) | 0.044 (2) | 0.029 (2) | 0.0146 (18) | 0.0117 (18) |
C22 | 0.037 (2) | 0.040 (2) | 0.043 (2) | 0.0218 (19) | 0.0093 (17) | 0.0091 (17) |
C23 | 0.056 (3) | 0.048 (2) | 0.043 (2) | 0.032 (2) | 0.017 (2) | 0.0169 (18) |
C24 | 0.057 (3) | 0.055 (3) | 0.050 (2) | 0.032 (2) | 0.023 (2) | 0.014 (2) |
C25 | 0.078 (3) | 0.077 (3) | 0.066 (3) | 0.058 (3) | 0.035 (3) | 0.025 (2) |
C26 | 0.073 (3) | 0.071 (3) | 0.061 (3) | 0.055 (3) | 0.026 (2) | 0.026 (2) |
C27 | 0.043 (2) | 0.041 (2) | 0.041 (2) | 0.023 (2) | 0.0057 (18) | 0.0057 (18) |
C28 | 0.060 (3) | 0.061 (3) | 0.057 (3) | 0.039 (2) | 0.023 (2) | 0.022 (2) |
C29 | 0.068 (3) | 0.071 (3) | 0.073 (3) | 0.050 (3) | 0.028 (3) | 0.021 (3) |
C30 | 0.067 (3) | 0.060 (3) | 0.079 (3) | 0.047 (3) | 0.025 (3) | 0.031 (2) |
C31 | 0.064 (3) | 0.057 (3) | 0.064 (3) | 0.039 (2) | 0.023 (2) | 0.029 (2) |
C32 | 0.042 (2) | 0.042 (2) | 0.049 (2) | 0.023 (2) | 0.0090 (19) | 0.0133 (18) |
C33 | 0.037 (2) | 0.036 (2) | 0.041 (2) | 0.0158 (18) | 0.0067 (17) | 0.0093 (17) |
C34 | 0.046 (2) | 0.039 (2) | 0.044 (2) | 0.024 (2) | 0.0118 (19) | 0.0132 (17) |
C35 | 0.051 (3) | 0.055 (3) | 0.050 (3) | 0.023 (2) | 0.002 (2) | 0.013 (2) |
C36 | 0.078 (4) | 0.073 (3) | 0.045 (3) | 0.047 (3) | 0.005 (2) | 0.013 (2) |
C37 | 0.101 (4) | 0.069 (3) | 0.051 (3) | 0.053 (3) | 0.030 (3) | 0.030 (2) |
C38 | 0.070 (3) | 0.051 (3) | 0.067 (3) | 0.022 (2) | 0.032 (3) | 0.020 (2) |
C39 | 0.048 (3) | 0.050 (2) | 0.047 (2) | 0.024 (2) | 0.0121 (19) | 0.0114 (19) |
C40 | 0.042 (2) | 0.0321 (19) | 0.042 (2) | 0.0170 (18) | 0.0100 (18) | 0.0072 (16) |
C41 | 0.062 (3) | 0.050 (2) | 0.043 (2) | 0.032 (2) | 0.011 (2) | 0.0093 (19) |
C42 | 0.077 (3) | 0.055 (3) | 0.042 (2) | 0.035 (3) | 0.021 (2) | 0.010 (2) |
C43 | 0.075 (3) | 0.062 (3) | 0.058 (3) | 0.044 (3) | 0.029 (2) | 0.014 (2) |
C44 | 0.061 (3) | 0.057 (3) | 0.052 (3) | 0.038 (2) | 0.018 (2) | 0.016 (2) |
C45 | 0.044 (2) | 0.033 (2) | 0.041 (2) | 0.0202 (19) | 0.0126 (18) | 0.0059 (17) |
C46 | 0.050 (3) | 0.050 (2) | 0.054 (3) | 0.032 (2) | 0.018 (2) | 0.019 (2) |
C47 | 0.049 (3) | 0.048 (2) | 0.048 (2) | 0.031 (2) | 0.0153 (19) | 0.0171 (19) |
C48 | 0.044 (2) | 0.040 (2) | 0.045 (2) | 0.024 (2) | 0.0081 (18) | 0.0153 (18) |
C49 | 0.052 (3) | 0.053 (2) | 0.046 (2) | 0.032 (2) | 0.0158 (19) | 0.0164 (19) |
C50 | 0.063 (3) | 0.064 (3) | 0.050 (3) | 0.038 (2) | 0.020 (2) | 0.026 (2) |
C51 | 0.092 (4) | 0.098 (4) | 0.073 (3) | 0.077 (3) | 0.035 (3) | 0.048 (3) |
C52 | 0.089 (4) | 0.086 (3) | 0.073 (3) | 0.069 (3) | 0.037 (3) | 0.041 (3) |
C53 | 0.072 (5) | 0.112 (5) | 0.104 (5) | 0.015 (4) | 0.034 (4) | 0.017 (4) |
C54 | 0.117 (5) | 0.062 (3) | 0.088 (4) | 0.031 (4) | 0.025 (4) | 0.026 (3) |
C55 | 0.131 (7) | 0.164 (7) | 0.119 (6) | 0.090 (6) | 0.003 (5) | 0.024 (5) |
C56 | 0.220 (10) | 0.114 (6) | 0.115 (6) | 0.112 (7) | 0.066 (6) | 0.027 (5) |
O7 | 0.074 (3) | 0.098 (3) | 0.122 (3) | 0.036 (2) | 0.035 (2) | 0.074 (2) |
O8 | 0.098 (3) | 0.065 (2) | 0.118 (3) | 0.035 (2) | 0.067 (2) | 0.023 (2) |
O9 | 0.194 (6) | 0.165 (5) | 0.121 (4) | 0.145 (5) | 0.021 (4) | 0.004 (3) |
O10 | 0.147 (4) | 0.151 (4) | 0.090 (3) | 0.119 (4) | 0.042 (3) | 0.058 (3) |
Geometric parameters (Å, º) top
Ni1—O1 | 1.833 (3) | C25—C26 | 1.361 (6) |
Ni1—O2 | 1.841 (3) | C25—H25 | 0.9300 |
Ni1—N1 | 1.876 (3) | C26—H26 | 0.9300 |
Ni1—N2 | 1.845 (3) | C27—C28 | 1.416 (5) |
Ni2—O4 | 1.840 (3) | C27—C32 | 1.416 (5) |
Ni2—O5 | 1.841 (3) | C28—C29 | 1.373 (5) |
Ni2—N3 | 1.884 (3) | C28—H28 | 0.9300 |
Ni2—N4 | 1.854 (3) | C29—C30 | 1.384 (6) |
Cl1—C4 | 1.751 (4) | C29—H29 | 0.9300 |
Cl2—C30 | 1.753 (4) | C30—C31 | 1.355 (6) |
N1—C7 | 1.323 (5) | C31—C32 | 1.427 (5) |
N1—C14 | 1.454 (4) | C31—H31 | 0.9300 |
N2—C20 | 1.307 (5) | C32—C33 | 1.450 (5) |
N2—C19 | 1.425 (5) | C33—C34 | 1.508 (5) |
N3—C33 | 1.320 (4) | C34—C39 | 1.380 (5) |
N3—C40 | 1.447 (5) | C34—C35 | 1.386 (5) |
N4—C46 | 1.308 (4) | C35—C36 | 1.390 (6) |
N4—C45 | 1.433 (5) | C35—H35 | 0.9300 |
O1—C1 | 1.304 (4) | C36—C37 | 1.368 (6) |
O2—C22 | 1.310 (4) | C36—H36 | 0.9300 |
O3—C24 | 1.361 (5) | C37—C38 | 1.386 (6) |
O3—H3 | 0.8200 | C37—H37 | 0.9300 |
O4—C27 | 1.312 (4) | C38—C39 | 1.383 (5) |
O5—C48 | 1.305 (4) | C38—H38 | 0.9300 |
O6—C50 | 1.363 (5) | C39—H39 | 0.9300 |
O6—H6 | 0.8200 | C40—C41 | 1.394 (5) |
C1—C2 | 1.418 (5) | C40—C45 | 1.397 (5) |
C1—C6 | 1.419 (5) | C41—C42 | 1.382 (6) |
C2—C3 | 1.358 (6) | C41—H41 | 0.9300 |
C2—H2 | 0.9300 | C42—C43 | 1.376 (6) |
C3—C4 | 1.398 (6) | C42—H42 | 0.9300 |
C3—H3A | 0.9300 | C43—C44 | 1.381 (6) |
C4—C5 | 1.358 (5) | C43—H43 | 0.9300 |
C5—C6 | 1.426 (5) | C44—C45 | 1.398 (5) |
C5—H5 | 0.9300 | C44—H44 | 0.9300 |
C6—C7 | 1.455 (5) | C46—C47 | 1.414 (5) |
C7—C8 | 1.500 (5) | C46—H46 | 0.9300 |
C8—C13 | 1.381 (5) | C47—C52 | 1.414 (5) |
C8—C9 | 1.386 (5) | C47—C48 | 1.428 (5) |
C9—C10 | 1.383 (6) | C48—C49 | 1.404 (5) |
C9—H9 | 0.9300 | C49—C50 | 1.363 (5) |
C10—C11 | 1.371 (6) | C49—H49 | 0.9300 |
C10—H10 | 0.9300 | C50—C51 | 1.408 (6) |
C11—C12 | 1.385 (6) | C51—C52 | 1.360 (6) |
C11—H11 | 0.9300 | C51—H51 | 0.9300 |
C12—C13 | 1.377 (5) | C52—H52 | 0.9300 |
C12—H12 | 0.9300 | C53—O7 | 1.326 (6) |
C13—H13 | 0.9300 | C53—H53A | 0.9600 |
C14—C19 | 1.395 (5) | C53—H53B | 0.9600 |
C14—C15 | 1.397 (5) | C53—H53C | 0.9600 |
C15—C16 | 1.380 (5) | C54—O8 | 1.357 (6) |
C15—H15 | 0.9300 | C54—H54A | 0.9600 |
C16—C17 | 1.372 (6) | C54—H54B | 0.9600 |
C16—H16 | 0.9300 | C54—H54C | 0.9600 |
C17—C18 | 1.359 (6) | C55—O9 | 1.367 (7) |
C17—H17 | 0.9300 | C55—H55A | 0.9600 |
C18—C19 | 1.396 (5) | C55—H55B | 0.9600 |
C18—H18 | 0.9300 | C55—H55C | 0.9600 |
C20—C21 | 1.414 (5) | C56—O10 | 1.382 (8) |
C20—H20 | 0.9300 | C56—H56A | 0.9600 |
C21—C22 | 1.420 (5) | C56—H56B | 0.9600 |
C21—C26 | 1.423 (5) | C56—H56C | 0.9600 |
C22—C23 | 1.407 (5) | O7—H7 | 0.8200 |
C23—C24 | 1.371 (5) | O8—H8 | 0.8200 |
C23—H23 | 0.9300 | O9—H9A | 0.8200 |
C24—C25 | 1.407 (5) | O10—H10A | 0.8200 |
| | | |
O1—Ni1—O2 | 82.80 (11) | C21—C26—H26 | 119.0 |
O1—Ni1—N1 | 95.33 (12) | O4—C27—C28 | 117.5 (3) |
O1—Ni1—N2 | 174.72 (13) | O4—C27—C32 | 123.5 (4) |
O2—Ni1—N1 | 176.63 (13) | C28—C27—C32 | 119.0 (3) |
O2—Ni1—N2 | 94.50 (13) | C29—C28—C27 | 121.6 (4) |
N1—Ni1—N2 | 87.59 (13) | C29—C28—H28 | 119.2 |
O4—Ni2—O5 | 82.60 (11) | C27—C28—H28 | 119.2 |
O4—Ni2—N3 | 95.83 (12) | C28—C29—C30 | 119.0 (4) |
O4—Ni2—N4 | 174.85 (13) | C28—C29—H29 | 120.5 |
O5—Ni2—N3 | 176.74 (12) | C30—C29—H29 | 120.5 |
O5—Ni2—N4 | 94.78 (12) | C31—C30—C29 | 121.5 (4) |
N3—Ni2—N4 | 87.01 (13) | C31—C30—Cl2 | 119.4 (4) |
C7—N1—C14 | 123.9 (3) | C29—C30—Cl2 | 119.1 (3) |
C7—N1—Ni1 | 125.1 (2) | C30—C31—C32 | 121.4 (4) |
C14—N1—Ni1 | 110.8 (2) | C30—C31—H31 | 119.3 |
C20—N2—C19 | 121.2 (3) | C32—C31—H31 | 119.3 |
C20—N2—Ni1 | 126.1 (3) | C27—C32—C31 | 117.3 (4) |
C19—N2—Ni1 | 112.4 (2) | C27—C32—C33 | 123.5 (3) |
C33—N3—C40 | 124.4 (3) | C31—C32—C33 | 119.2 (4) |
C33—N3—Ni2 | 124.2 (3) | N3—C33—C32 | 123.2 (3) |
C40—N3—Ni2 | 111.2 (2) | N3—C33—C34 | 121.8 (3) |
C46—N4—C45 | 120.9 (3) | C32—C33—C34 | 115.0 (3) |
C46—N4—Ni2 | 126.0 (3) | C39—C34—C35 | 120.1 (4) |
C45—N4—Ni2 | 112.8 (2) | C39—C34—C33 | 119.0 (3) |
C1—O1—Ni1 | 127.3 (2) | C35—C34—C33 | 120.7 (4) |
C22—O2—Ni1 | 129.1 (2) | C34—C35—C36 | 120.0 (4) |
C24—O3—H3 | 109.5 | C34—C35—H35 | 120.0 |
C27—O4—Ni2 | 126.5 (2) | C36—C35—H35 | 120.0 |
C48—O5—Ni2 | 128.9 (3) | C37—C36—C35 | 119.8 (4) |
C50—O6—H6 | 109.5 | C37—C36—H36 | 120.1 |
O1—C1—C2 | 117.7 (3) | C35—C36—H36 | 120.1 |
O1—C1—C6 | 123.9 (3) | C36—C37—C38 | 120.3 (4) |
C2—C1—C6 | 118.4 (4) | C36—C37—H37 | 119.9 |
C3—C2—C1 | 122.2 (4) | C38—C37—H37 | 119.9 |
C3—C2—H2 | 118.9 | C39—C38—C37 | 120.3 (4) |
C1—C2—H2 | 118.9 | C39—C38—H38 | 119.9 |
C2—C3—C4 | 119.5 (4) | C37—C38—H38 | 119.9 |
C2—C3—H3A | 120.3 | C34—C39—C38 | 119.6 (4) |
C4—C3—H3A | 120.3 | C34—C39—H39 | 120.2 |
C5—C4—C3 | 120.5 (4) | C38—C39—H39 | 120.2 |
C5—C4—Cl1 | 119.9 (3) | C41—C40—C45 | 117.6 (4) |
C3—C4—Cl1 | 119.6 (3) | C41—C40—N3 | 128.4 (3) |
C4—C5—C6 | 121.8 (4) | C45—C40—N3 | 113.9 (3) |
C4—C5—H5 | 119.1 | C42—C41—C40 | 120.7 (4) |
C6—C5—H5 | 119.1 | C42—C41—H41 | 119.7 |
C1—C6—C5 | 117.5 (3) | C40—C41—H41 | 119.7 |
C1—C6—C7 | 122.8 (3) | C43—C42—C41 | 121.2 (4) |
C5—C6—C7 | 119.7 (3) | C43—C42—H42 | 119.4 |
N1—C7—C6 | 122.7 (3) | C41—C42—H42 | 119.4 |
N1—C7—C8 | 121.9 (3) | C42—C43—C44 | 119.5 (4) |
C6—C7—C8 | 115.4 (3) | C42—C43—H43 | 120.3 |
C13—C8—C9 | 119.5 (4) | C44—C43—H43 | 120.3 |
C13—C8—C7 | 118.0 (3) | C43—C44—C45 | 119.6 (4) |
C9—C8—C7 | 122.4 (3) | C43—C44—H44 | 120.2 |
C10—C9—C8 | 120.1 (4) | C45—C44—H44 | 120.2 |
C10—C9—H9 | 120.0 | C40—C45—C44 | 121.3 (4) |
C8—C9—H9 | 120.0 | C40—C45—N4 | 114.2 (3) |
C11—C10—C9 | 120.3 (4) | C44—C45—N4 | 124.4 (3) |
C11—C10—H10 | 119.9 | N4—C46—C47 | 125.7 (4) |
C9—C10—H10 | 119.9 | N4—C46—H46 | 117.2 |
C10—C11—C12 | 119.7 (4) | C47—C46—H46 | 117.2 |
C10—C11—H11 | 120.2 | C46—C47—C52 | 119.2 (4) |
C12—C11—H11 | 120.2 | C46—C47—C48 | 121.8 (3) |
C13—C12—C11 | 120.4 (4) | C52—C47—C48 | 119.0 (4) |
C13—C12—H12 | 119.8 | O5—C48—C49 | 119.1 (4) |
C11—C12—H12 | 119.8 | O5—C48—C47 | 122.8 (3) |
C12—C13—C8 | 120.0 (4) | C49—C48—C47 | 118.2 (3) |
C12—C13—H13 | 120.0 | C50—C49—C48 | 121.3 (4) |
C8—C13—H13 | 120.0 | C50—C49—H49 | 119.4 |
C19—C14—C15 | 118.4 (3) | C48—C49—H49 | 119.4 |
C19—C14—N1 | 113.5 (3) | O6—C50—C49 | 122.9 (4) |
C15—C14—N1 | 127.9 (4) | O6—C50—C51 | 116.3 (4) |
C16—C15—C14 | 119.7 (4) | C49—C50—C51 | 120.7 (4) |
C16—C15—H15 | 120.1 | C52—C51—C50 | 119.6 (4) |
C14—C15—H15 | 120.1 | C52—C51—H51 | 120.2 |
C17—C16—C15 | 121.3 (4) | C50—C51—H51 | 120.2 |
C17—C16—H16 | 119.4 | C51—C52—C47 | 121.2 (4) |
C15—C16—H16 | 119.4 | C51—C52—H52 | 119.4 |
C18—C17—C16 | 119.9 (4) | C47—C52—H52 | 119.4 |
C18—C17—H17 | 120.0 | O7—C53—H53A | 109.5 |
C16—C17—H17 | 120.0 | O7—C53—H53B | 109.5 |
C17—C18—C19 | 120.2 (4) | H53A—C53—H53B | 109.5 |
C17—C18—H18 | 119.9 | O7—C53—H53C | 109.5 |
C19—C18—H18 | 119.9 | H53A—C53—H53C | 109.5 |
C14—C19—C18 | 120.3 (4) | H53B—C53—H53C | 109.5 |
C14—C19—N2 | 114.8 (3) | O8—C54—H54A | 109.5 |
C18—C19—N2 | 124.8 (4) | O8—C54—H54B | 109.5 |
N2—C20—C21 | 126.0 (3) | H54A—C54—H54B | 109.5 |
N2—C20—H20 | 117.0 | O8—C54—H54C | 109.5 |
C21—C20—H20 | 117.0 | H54A—C54—H54C | 109.5 |
C20—C21—C22 | 121.6 (3) | H54B—C54—H54C | 109.5 |
C20—C21—C26 | 119.7 (3) | O9—C55—H55A | 109.5 |
C22—C21—C26 | 118.7 (3) | O9—C55—H55B | 109.5 |
O2—C22—C23 | 119.0 (3) | H55A—C55—H55B | 109.5 |
O2—C22—C21 | 122.6 (3) | O9—C55—H55C | 109.5 |
C23—C22—C21 | 118.4 (3) | H55A—C55—H55C | 109.5 |
C24—C23—C22 | 120.7 (4) | H55B—C55—H55C | 109.5 |
C24—C23—H23 | 119.6 | O10—C56—H56A | 109.5 |
C22—C23—H23 | 119.6 | O10—C56—H56B | 109.5 |
O3—C24—C23 | 122.4 (4) | H56A—C56—H56B | 109.5 |
O3—C24—C25 | 115.9 (4) | O10—C56—H56C | 109.5 |
C23—C24—C25 | 121.7 (4) | H56A—C56—H56C | 109.5 |
C26—C25—C24 | 118.3 (4) | H56B—C56—H56C | 109.5 |
C26—C25—H25 | 120.8 | C53—O7—H7 | 109.5 |
C24—C25—H25 | 120.8 | C54—O8—H8 | 109.5 |
C25—C26—C21 | 122.1 (4) | C55—O9—H9A | 109.5 |
C25—C26—H26 | 119.0 | C56—O10—H10A | 109.5 |
| | | |
O1—Ni1—N1—C7 | −19.0 (3) | Ni1—N2—C20—C21 | 4.4 (6) |
O2—Ni1—N1—C7 | 37 (2) | N2—C20—C21—C22 | −3.1 (6) |
N2—Ni1—N1—C7 | 165.5 (3) | N2—C20—C21—C26 | 178.1 (4) |
O1—Ni1—N1—C14 | 167.0 (2) | Ni1—O2—C22—C23 | −178.7 (3) |
O2—Ni1—N1—C14 | −137 (2) | Ni1—O2—C22—C21 | 1.1 (5) |
N2—Ni1—N1—C14 | −8.6 (2) | C20—C21—C22—O2 | 0.2 (6) |
O1—Ni1—N2—C20 | 56.4 (15) | C26—C21—C22—O2 | 179.0 (4) |
O2—Ni1—N2—C20 | −2.6 (3) | C20—C21—C22—C23 | 180.0 (4) |
N1—Ni1—N2—C20 | −179.9 (3) | C26—C21—C22—C23 | −1.2 (6) |
O1—Ni1—N2—C19 | −116.9 (14) | O2—C22—C23—C24 | −179.4 (4) |
O2—Ni1—N2—C19 | −175.9 (2) | C21—C22—C23—C24 | 0.8 (6) |
N1—Ni1—N2—C19 | 6.7 (2) | C22—C23—C24—O3 | 179.6 (4) |
O4—Ni2—N3—C33 | 18.9 (3) | C22—C23—C24—C25 | −0.2 (6) |
O5—Ni2—N3—C33 | −42 (2) | O3—C24—C25—C26 | −179.8 (4) |
N4—Ni2—N3—C33 | −165.4 (3) | C23—C24—C25—C26 | 0.0 (7) |
O4—Ni2—N3—C40 | −166.7 (2) | C24—C25—C26—C21 | −0.4 (7) |
O5—Ni2—N3—C40 | 132 (2) | C20—C21—C26—C25 | 179.9 (4) |
N4—Ni2—N3—C40 | 9.0 (2) | C22—C21—C26—C25 | 1.0 (7) |
O4—Ni2—N4—C46 | −56.4 (15) | Ni2—O4—C27—C28 | −174.1 (3) |
O5—Ni2—N4—C46 | 2.7 (3) | Ni2—O4—C27—C32 | 6.1 (5) |
N3—Ni2—N4—C46 | 180.0 (3) | O4—C27—C28—C29 | 177.1 (4) |
O4—Ni2—N4—C45 | 116.9 (13) | C32—C27—C28—C29 | −3.1 (6) |
O5—Ni2—N4—C45 | 176.1 (2) | C27—C28—C29—C30 | −0.7 (7) |
N3—Ni2—N4—C45 | −6.7 (2) | C28—C29—C30—C31 | 2.1 (7) |
O2—Ni1—O1—C1 | −163.1 (3) | C28—C29—C30—Cl2 | −177.3 (3) |
N2—Ni1—O1—C1 | 137.5 (13) | C29—C30—C31—C32 | 0.3 (7) |
N1—Ni1—O1—C1 | 14.1 (3) | Cl2—C30—C31—C32 | 179.7 (3) |
O1—Ni1—O2—C22 | −175.5 (3) | O4—C27—C32—C31 | −175.0 (4) |
N2—Ni1—O2—C22 | −0.1 (3) | C28—C27—C32—C31 | 5.3 (6) |
N1—Ni1—O2—C22 | 128 (2) | O4—C27—C32—C33 | 7.2 (6) |
O5—Ni2—O4—C27 | 160.9 (3) | C28—C27—C32—C33 | −172.6 (4) |
N4—Ni2—O4—C27 | −139.5 (13) | C30—C31—C32—C27 | −4.0 (6) |
N3—Ni2—O4—C27 | −16.2 (3) | C30—C31—C32—C33 | 173.9 (4) |
O4—Ni2—O5—C48 | 175.3 (3) | C40—N3—C33—C32 | 174.3 (3) |
N4—Ni2—O5—C48 | −0.2 (3) | Ni2—N3—C33—C32 | −12.1 (5) |
N3—Ni2—O5—C48 | −123 (2) | C40—N3—C33—C34 | −7.4 (5) |
Ni1—O1—C1—C2 | 176.8 (3) | Ni2—N3—C33—C34 | 166.2 (3) |
Ni1—O1—C1—C6 | −4.1 (6) | C27—C32—C33—N3 | −3.7 (6) |
O1—C1—C2—C3 | −176.8 (4) | C31—C32—C33—N3 | 178.5 (4) |
C6—C1—C2—C3 | 4.1 (7) | C27—C32—C33—C34 | 177.9 (3) |
C1—C2—C3—C4 | −0.9 (8) | C31—C32—C33—C34 | 0.1 (5) |
C2—C3—C4—C5 | −0.4 (8) | N3—C33—C34—C39 | −76.7 (5) |
C2—C3—C4—Cl1 | 177.3 (4) | C32—C33—C34—C39 | 101.7 (4) |
C3—C4—C5—C6 | −1.5 (7) | N3—C33—C34—C35 | 108.6 (5) |
Cl1—C4—C5—C6 | −179.2 (3) | C32—C33—C34—C35 | −73.0 (5) |
O1—C1—C6—C5 | 175.2 (4) | C39—C34—C35—C36 | 1.5 (6) |
C2—C1—C6—C5 | −5.7 (6) | C33—C34—C35—C36 | 176.1 (4) |
O1—C1—C6—C7 | −6.8 (6) | C34—C35—C36—C37 | −2.2 (7) |
C2—C1—C6—C7 | 172.3 (4) | C35—C36—C37—C38 | 1.0 (7) |
C4—C5—C6—C1 | 4.6 (6) | C36—C37—C38—C39 | 0.9 (7) |
C4—C5—C6—C7 | −173.5 (4) | C35—C34—C39—C38 | 0.4 (6) |
C14—N1—C7—C6 | −172.5 (3) | C33—C34—C39—C38 | −174.3 (4) |
Ni1—N1—C7—C6 | 14.2 (5) | C37—C38—C39—C34 | −1.6 (7) |
C14—N1—C7—C8 | 9.2 (5) | C33—N3—C40—C41 | −19.5 (6) |
Ni1—N1—C7—C8 | −164.1 (3) | Ni2—N3—C40—C41 | 166.1 (3) |
C1—C6—C7—N1 | 1.2 (6) | C33—N3—C40—C45 | 164.7 (3) |
C5—C6—C7—N1 | 179.1 (3) | Ni2—N3—C40—C45 | −9.7 (4) |
C1—C6—C7—C8 | 179.5 (3) | C45—C40—C41—C42 | −4.1 (6) |
C5—C6—C7—C8 | −2.5 (5) | N3—C40—C41—C42 | −179.7 (4) |
N1—C7—C8—C13 | 72.6 (5) | C40—C41—C42—C43 | 0.4 (7) |
C6—C7—C8—C13 | −105.8 (4) | C41—C42—C43—C44 | 2.4 (7) |
N1—C7—C8—C9 | −108.4 (4) | C42—C43—C44—C45 | −1.5 (6) |
C6—C7—C8—C9 | 73.2 (5) | C41—C40—C45—C44 | 5.0 (6) |
C13—C8—C9—C10 | −1.8 (6) | N3—C40—C45—C44 | −178.8 (3) |
C7—C8—C9—C10 | 179.2 (4) | C41—C40—C45—N4 | −171.7 (3) |
C8—C9—C10—C11 | 1.5 (7) | N3—C40—C45—N4 | 4.6 (5) |
C9—C10—C11—C12 | 0.0 (7) | C43—C44—C45—C40 | −2.2 (6) |
C10—C11—C12—C13 | −1.3 (7) | C43—C44—C45—N4 | 174.0 (4) |
C11—C12—C13—C8 | 1.0 (6) | C46—N4—C45—C40 | 176.5 (3) |
C9—C8—C13—C12 | 0.6 (6) | Ni2—N4—C45—C40 | 2.7 (4) |
C7—C8—C13—C12 | 179.6 (4) | C46—N4—C45—C44 | 0.0 (6) |
C7—N1—C14—C19 | −165.3 (3) | Ni2—N4—C45—C44 | −173.8 (3) |
Ni1—N1—C14—C19 | 8.8 (4) | C45—N4—C46—C47 | −176.6 (4) |
C7—N1—C14—C15 | 20.1 (6) | Ni2—N4—C46—C47 | −3.7 (6) |
Ni1—N1—C14—C15 | −165.8 (3) | N4—C46—C47—C52 | −179.1 (4) |
C19—C14—C15—C16 | 4.4 (6) | N4—C46—C47—C48 | 1.7 (6) |
N1—C14—C15—C16 | 178.7 (4) | Ni2—O5—C48—C49 | 179.4 (3) |
C14—C15—C16—C17 | −0.5 (7) | Ni2—O5—C48—C47 | −1.4 (6) |
C15—C16—C17—C18 | −2.4 (7) | C46—C47—C48—O5 | 1.0 (6) |
C16—C17—C18—C19 | 1.4 (7) | C52—C47—C48—O5 | −178.2 (4) |
C15—C14—C19—C18 | −5.4 (6) | C46—C47—C48—C49 | −179.7 (4) |
N1—C14—C19—C18 | 179.4 (3) | C52—C47—C48—C49 | 1.1 (6) |
C15—C14—C19—N2 | 171.4 (3) | O5—C48—C49—C50 | 178.8 (4) |
N1—C14—C19—N2 | −3.7 (4) | C47—C48—C49—C50 | −0.5 (6) |
C17—C18—C19—C14 | 2.6 (6) | C48—C49—C50—O6 | −179.7 (4) |
C17—C18—C19—N2 | −173.9 (4) | C48—C49—C50—C51 | −0.4 (7) |
C20—N2—C19—C14 | −177.0 (3) | O6—C50—C51—C52 | −180.0 (5) |
Ni1—N2—C19—C14 | −3.3 (4) | C49—C50—C51—C52 | 0.7 (8) |
C20—N2—C19—C18 | −0.3 (6) | C50—C51—C52—C47 | −0.1 (8) |
Ni1—N2—C19—C18 | 173.4 (3) | C46—C47—C52—C51 | −180.0 (4) |
C19—N2—C20—C21 | 177.2 (4) | C48—C47—C52—C51 | −0.8 (7) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O3—H3···O7i | 0.82 | 1.82 | 2.638 (5) | 173 |
O6—H6···O8ii | 0.82 | 1.86 | 2.661 (5) | 167 |
O7—H7···O1iii | 0.82 | 1.96 | 2.773 (4) | 169 |
O7—H7···O2iii | 0.82 | 2.53 | 3.051 (5) | 123 |
O8—H8···O4i | 0.82 | 2.06 | 2.856 (4) | 165 |
O8—H8···O5i | 0.82 | 2.52 | 3.092 (5) | 128 |
O9—H9a···O3i | 0.82 | 2.13 | 2.927 (5) | 164 |
O10—H10a···O6iv | 0.82 | 1.98 | 2.789 (5) | 168 |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x, y, z+1; (iii) x+1, y+1, z; (iv) x, y, z−1. |