An unsymmetrical dinuclear scandium complex comprising salophen ligands [H₂salophen = N,N′-bis­(salicyl­idene)-1,2-phenyl­enedi­amine]

Scandium nitrate tetra­hydrate reacts with H₂salophen [N,N′-bis­(salicyl­idene)-1,2-phenyl­enedi­amine] in ethanol to give the unsymmetrical dinuclear complex Sc(NO₃)₂(μ-salophen)Sc(salophen)(EtOH).

Key indicators

• Single-crystal X-ray study
• T = 153 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.045
• wR factor = 0.098
• Data-to-parameter ratio = 12.3

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O7       --N5       .        5.5 s.u.
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Sc1      --O5       .        7.5 s.u.
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Sc1      --O6       .        6.4 s.u.
PLAT410_ALERT_2_C Short Intra H...H Contact  H1       ..H10      .       1.99 Ang.
                                                      x,y,z  =      1_555 Check
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      8.962 Check
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.189 Check
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.595         14 Report
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          4 Note

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          2 Note
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          1 Report
PLAT794_ALERT_5_G Tentative Bond Valency for Sc1       (III)     .       3.45 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Sc2       (III)     .       3.11 Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............          1 Note
PLAT909_ALERT_3_G Percentage of I>2sig(I) Data at Theta(Max) Still        59% Note
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          2 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ...          2 Note
PLAT960_ALERT_3_G Number of Intensities with I  <   - 2*sig(I) ...          1 Check
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          4 Info

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

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

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Computing details

Data collection: X-AREA (Stoe & Cie, 2002); cell refinement: X-AREA (Stoe & Cie, 2002); data reduction: X-AREA and X-RED (Stoe & Cie, 2002); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL2018/3 (Sheldrick, 2015); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: publCIF (Westrip, 2010).

(Ethanol-κO)bis(nitrato-κ²O,O'){µ-2,2'-[1,2-phenylenebis(nitrilomethanylylidene)]diphenolato-κ⁴N,N',O,O':κ²O,O'}{2,2'-[1,2-phenylenebis(nitrilomethanylylidene)]diphenolato-κ⁴O,N,N',O'}discandium

Crystal data

[Sc2(C20H14N2O2)2(NO3)2(C2H6O)]	Dx = 1.515 Mg m^−3
Mr = 888.67	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pbca	Cell parameters from 25274 reflections
a = 13.6092 (3) Å	θ = 1.9–25.1°
b = 21.5880 (7) Å	µ = 0.42 mm^−1
c = 26.5297 (7) Å	T = 153 K
V = 7794.3 (4) Å^3	Plate, yellow
Z = 8	0.32 × 0.13 × 0.09 mm
F(000) = 3664

Data collection

STOE IPDS 2T diffractometer	5105 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.064
Detector resolution: 6.67 pixels mm^-1	θmax = 25.0°, θmin = 1.9°
area detector scans	h = −16→13
25118 measured reflections	k = −25→25
6849 independent reflections	l = −27→31

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.045	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.098	w = 1/[σ^2(Fo^2) + (0.0448P)^2 + 1.8222P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.001
6849 reflections	Δρmax = 0.25 e Å^−3
555 parameters	Δρmin = −0.34 e Å^−3
1 restraint	Extinction correction: SHELXL2018/3 (Sheldrick, 2015), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: heavy-atom method	Extinction coefficient: 0.00110 (14)

Special details

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

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

	x	y	z	Uiso*/Ueq
C1	0.4169 (2)	0.37468 (12)	0.37720 (10)	0.0288 (6)
C2	0.4285 (2)	0.36467 (12)	0.32549 (10)	0.0286 (6)
C3	0.4074 (2)	0.41236 (13)	0.29195 (11)	0.0374 (7)
H1	0.415046	0.405955	0.256739	0.045*
C4	0.3755 (2)	0.46863 (14)	0.30958 (12)	0.0417 (7)
H2	0.359832	0.500726	0.286441	0.050*
C5	0.3661 (3)	0.47893 (13)	0.36070 (12)	0.0440 (8)
H3	0.343986	0.518025	0.372627	0.053*
C6	0.3887 (2)	0.43240 (13)	0.39456 (12)	0.0395 (7)
H4	0.384852	0.440072	0.429763	0.047*
C7	0.3910 (2)	0.31818 (13)	0.45144 (10)	0.0311 (6)
H5	0.354354	0.353106	0.462447	0.037*
C8	0.3950 (2)	0.26510 (13)	0.48419 (10)	0.0305 (6)
C9	0.4137 (2)	0.20494 (13)	0.46694 (10)	0.0293 (6)
C10	0.4117 (2)	0.15587 (14)	0.50090 (10)	0.0362 (7)
H6	0.426733	0.115071	0.489928	0.043*
C11	0.3876 (3)	0.16692 (16)	0.55097 (11)	0.0462 (8)
H7	0.384366	0.133093	0.573820	0.055*
C12	0.3682 (3)	0.22552 (17)	0.56815 (10)	0.0454 (8)
H8	0.352461	0.232186	0.602605	0.054*
C13	0.3718 (2)	0.27431 (15)	0.53541 (10)	0.0384 (7)
H9	0.358442	0.314954	0.547320	0.046*
C14	0.4470 (2)	0.28648 (13)	0.26559 (10)	0.0310 (6)
H10	0.418676	0.315312	0.242784	0.037*
C15	0.4732 (2)	0.22675 (12)	0.24603 (10)	0.0291 (6)
C16	0.4917 (2)	0.17455 (12)	0.27593 (9)	0.0254 (6)
C17	0.5164 (2)	0.11931 (13)	0.25251 (10)	0.0305 (6)
H11	0.531690	0.083924	0.272314	0.037*
C18	0.5190 (2)	0.11538 (13)	0.20037 (11)	0.0351 (7)
H12	0.535121	0.077002	0.184917	0.042*
C19	0.4988 (2)	0.16611 (14)	0.17044 (10)	0.0369 (7)
H13	0.500778	0.162894	0.134746	0.044*
C20	0.4758 (2)	0.22097 (13)	0.19312 (10)	0.0348 (7)
H14	0.461175	0.256021	0.172809	0.042*
C21	0.2072 (2)	0.22444 (12)	0.38836 (10)	0.0292 (6)
C22	0.2308 (2)	0.22964 (12)	0.33720 (10)	0.0278 (6)
C23	0.2145 (2)	0.28503 (13)	0.31215 (11)	0.0347 (6)
H15	0.229900	0.288685	0.277355	0.042*
C24	0.1756 (2)	0.33495 (14)	0.33805 (12)	0.0414 (7)
H16	0.165563	0.373207	0.321119	0.050*
C25	0.1513 (2)	0.32942 (15)	0.38855 (12)	0.0439 (8)
H17	0.123577	0.363688	0.405934	0.053*
C26	0.1671 (2)	0.27442 (13)	0.41373 (11)	0.0368 (7)
H18	0.150594	0.270862	0.448400	0.044*
C27	0.1757 (2)	0.14652 (14)	0.44698 (10)	0.0347 (7)
H19	0.123756	0.172725	0.457844	0.042*
C28	0.1883 (2)	0.08875 (14)	0.47336 (10)	0.0358 (7)
C29	0.2627 (2)	0.04610 (13)	0.45997 (10)	0.0318 (6)
C30	0.2688 (2)	−0.00922 (13)	0.48758 (10)	0.0371 (7)
H20	0.318190	−0.038658	0.479358	0.044*
C31	0.2046 (3)	−0.02153 (15)	0.52636 (11)	0.0448 (8)
H21	0.210072	−0.059403	0.544379	0.054*
C32	0.1325 (3)	0.02028 (18)	0.53944 (12)	0.0558 (9)
H22	0.088460	0.011353	0.566272	0.067*
C33	0.1248 (3)	0.07493 (17)	0.51331 (12)	0.0503 (9)
H23	0.075452	0.103930	0.522519	0.060*
C34	0.2507 (2)	0.16197 (13)	0.26938 (10)	0.0302 (6)
H24	0.213717	0.191577	0.250913	0.036*
C35	0.2793 (2)	0.10654 (12)	0.24355 (10)	0.0299 (6)
C36	0.3223 (2)	0.05556 (12)	0.26821 (10)	0.0300 (6)
C37	0.3414 (2)	0.00209 (13)	0.24052 (11)	0.0375 (7)
H25	0.368266	−0.033093	0.257046	0.045*
C38	0.3221 (3)	−0.00068 (15)	0.18940 (11)	0.0453 (8)
H26	0.337343	−0.037128	0.170926	0.054*
C39	0.2804 (3)	0.04985 (16)	0.16510 (11)	0.0466 (8)
H27	0.266941	0.047973	0.129993	0.056*
C40	0.2586 (2)	0.10217 (15)	0.19168 (10)	0.0400 (7)
H28	0.229035	0.136271	0.174894	0.048*
C41	0.5291 (3)	0.00620 (14)	0.39612 (13)	0.0490 (8)
H31	0.474832	−0.011480	0.416354	0.059*
H30	0.590119	0.003390	0.416346	0.059*
C42	0.5411 (3)	−0.03072 (16)	0.34884 (16)	0.0658 (12)
H32	0.552749	−0.074255	0.357452	0.079*
H34	0.597145	−0.014731	0.329630	0.079*
H33	0.481301	−0.027384	0.328455	0.079*
N1	0.43390 (17)	0.32154 (10)	0.40802 (8)	0.0285 (5)
N2	0.45891 (17)	0.30419 (9)	0.31149 (8)	0.0267 (5)
N3	0.22859 (17)	0.16566 (10)	0.41003 (8)	0.0291 (5)
N4	0.27121 (16)	0.17499 (10)	0.31579 (8)	0.0266 (5)
N5	0.64150 (17)	0.19007 (10)	0.44454 (8)	0.0306 (5)
N6	0.68564 (18)	0.30939 (11)	0.33592 (8)	0.0318 (5)
O1	0.43324 (14)	0.19366 (8)	0.41759 (6)	0.0270 (4)
O2	0.48202 (14)	0.17742 (8)	0.32666 (6)	0.0258 (4)
O3	0.32397 (15)	0.05685 (8)	0.42285 (7)	0.0329 (4)
O4	0.34377 (15)	0.05783 (8)	0.31673 (7)	0.0311 (4)
O5	0.61104 (15)	0.24485 (8)	0.45084 (7)	0.0337 (4)
O6	0.63584 (15)	0.16986 (9)	0.39927 (6)	0.0326 (4)
O7	0.67244 (17)	0.15794 (10)	0.47845 (7)	0.0424 (5)
O8	0.63219 (15)	0.33161 (8)	0.37050 (7)	0.0346 (4)
O9	0.66019 (15)	0.25579 (9)	0.32055 (7)	0.0348 (5)
O10	0.75629 (17)	0.33665 (10)	0.31869 (9)	0.0485 (6)
O11	0.50835 (16)	0.07027 (9)	0.38540 (8)	0.0379 (5)
H29	0.5584 (18)	0.0918 (14)	0.3877 (13)	0.046*
Sc1	0.53071 (4)	0.24711 (2)	0.37359 (2)	0.02440 (13)
Sc2	0.36511 (4)	0.11983 (2)	0.37139 (2)	0.02536 (13)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0250 (15)	0.0306 (13)	0.0307 (14)	0.0029 (11)	0.0024 (11)	0.0012 (11)
C2	0.0274 (15)	0.0263 (13)	0.0320 (15)	0.0003 (11)	−0.0023 (12)	0.0002 (11)
C3	0.0428 (19)	0.0350 (15)	0.0345 (15)	−0.0001 (13)	−0.0032 (13)	0.0028 (12)
C4	0.045 (2)	0.0323 (15)	0.0482 (18)	0.0057 (14)	−0.0044 (15)	0.0063 (13)
C5	0.048 (2)	0.0310 (15)	0.054 (2)	0.0089 (14)	0.0088 (16)	0.0004 (13)
C6	0.0418 (19)	0.0371 (16)	0.0396 (16)	0.0052 (14)	0.0095 (14)	−0.0028 (13)
C7	0.0298 (16)	0.0362 (15)	0.0272 (14)	−0.0008 (12)	0.0019 (11)	−0.0057 (11)
C8	0.0276 (15)	0.0431 (16)	0.0209 (13)	−0.0002 (12)	0.0021 (11)	−0.0012 (11)
C9	0.0239 (15)	0.0417 (15)	0.0222 (13)	−0.0042 (12)	−0.0010 (11)	0.0007 (11)
C10	0.0417 (18)	0.0431 (16)	0.0238 (14)	−0.0059 (14)	−0.0053 (12)	0.0049 (12)
C11	0.051 (2)	0.060 (2)	0.0274 (15)	−0.0099 (17)	−0.0071 (14)	0.0116 (14)
C12	0.044 (2)	0.074 (2)	0.0184 (14)	−0.0079 (17)	−0.0006 (13)	0.0010 (14)
C13	0.0328 (17)	0.0550 (18)	0.0273 (14)	0.0013 (14)	0.0007 (13)	−0.0050 (13)
C14	0.0321 (17)	0.0355 (15)	0.0254 (14)	−0.0013 (12)	−0.0019 (12)	0.0051 (11)
C15	0.0291 (15)	0.0360 (14)	0.0220 (13)	−0.0022 (12)	−0.0014 (11)	−0.0017 (11)
C16	0.0219 (14)	0.0339 (14)	0.0204 (12)	−0.0026 (11)	0.0012 (10)	−0.0022 (10)
C17	0.0294 (16)	0.0335 (14)	0.0287 (14)	0.0018 (12)	0.0000 (12)	−0.0017 (11)
C18	0.0356 (17)	0.0401 (15)	0.0294 (15)	0.0012 (13)	0.0057 (13)	−0.0074 (12)
C19	0.0436 (19)	0.0505 (17)	0.0165 (13)	−0.0041 (14)	0.0035 (12)	−0.0044 (12)
C20	0.0418 (18)	0.0396 (15)	0.0230 (14)	−0.0052 (14)	−0.0024 (12)	0.0022 (12)
C21	0.0272 (15)	0.0340 (14)	0.0265 (13)	0.0028 (12)	−0.0053 (11)	−0.0017 (11)
C22	0.0225 (14)	0.0316 (14)	0.0292 (14)	−0.0002 (11)	−0.0025 (11)	−0.0013 (11)
C23	0.0320 (16)	0.0375 (15)	0.0345 (15)	−0.0009 (13)	−0.0021 (13)	0.0064 (12)
C24	0.0364 (18)	0.0344 (16)	0.0536 (19)	0.0055 (14)	−0.0031 (15)	0.0023 (14)
C25	0.041 (2)	0.0436 (17)	0.0474 (18)	0.0086 (15)	−0.0021 (15)	−0.0104 (14)
C26	0.0377 (18)	0.0438 (16)	0.0289 (14)	0.0060 (14)	−0.0027 (13)	−0.0073 (12)
C27	0.0330 (17)	0.0464 (16)	0.0247 (14)	0.0037 (13)	0.0002 (12)	−0.0007 (12)
C28	0.0364 (18)	0.0461 (16)	0.0249 (14)	−0.0017 (14)	0.0008 (12)	0.0031 (12)
C29	0.0363 (17)	0.0399 (15)	0.0194 (12)	−0.0061 (13)	−0.0051 (12)	−0.0013 (11)
C30	0.049 (2)	0.0366 (15)	0.0257 (14)	−0.0030 (14)	−0.0060 (13)	0.0014 (12)
C31	0.056 (2)	0.0489 (18)	0.0290 (16)	−0.0093 (17)	−0.0032 (15)	0.0075 (13)
C32	0.056 (2)	0.076 (2)	0.0347 (17)	−0.003 (2)	0.0145 (17)	0.0181 (16)
C33	0.046 (2)	0.071 (2)	0.0337 (17)	0.0087 (18)	0.0116 (15)	0.0118 (16)
C34	0.0252 (15)	0.0388 (15)	0.0264 (14)	−0.0005 (12)	−0.0041 (11)	0.0041 (11)
C35	0.0274 (15)	0.0403 (15)	0.0220 (13)	−0.0012 (12)	−0.0025 (11)	−0.0004 (11)
C36	0.0339 (16)	0.0360 (15)	0.0202 (13)	−0.0057 (12)	−0.0014 (11)	−0.0005 (11)
C37	0.047 (2)	0.0350 (15)	0.0306 (15)	−0.0037 (14)	0.0006 (13)	−0.0029 (12)
C38	0.058 (2)	0.0470 (18)	0.0312 (16)	−0.0045 (16)	0.0019 (15)	−0.0129 (14)
C39	0.053 (2)	0.062 (2)	0.0243 (15)	0.0008 (17)	−0.0046 (14)	−0.0096 (14)
C40	0.0403 (19)	0.0549 (18)	0.0248 (14)	0.0022 (15)	−0.0063 (13)	−0.0018 (13)
C41	0.047 (2)	0.0432 (17)	0.057 (2)	0.0106 (16)	0.0011 (17)	0.0158 (16)
C42	0.085 (3)	0.0386 (19)	0.074 (3)	0.0079 (19)	−0.026 (2)	−0.0036 (18)
N1	0.0287 (13)	0.0332 (12)	0.0237 (11)	0.0005 (10)	0.0010 (9)	−0.0003 (9)
N2	0.0301 (13)	0.0277 (11)	0.0223 (11)	0.0005 (10)	−0.0004 (9)	−0.0009 (9)
N3	0.0296 (13)	0.0379 (12)	0.0197 (11)	−0.0004 (10)	−0.0032 (10)	−0.0008 (9)
N4	0.0245 (12)	0.0326 (11)	0.0227 (11)	0.0000 (10)	−0.0007 (9)	0.0003 (9)
N5	0.0277 (13)	0.0382 (13)	0.0258 (12)	0.0006 (11)	−0.0012 (10)	−0.0020 (10)
N6	0.0302 (14)	0.0364 (13)	0.0288 (12)	0.0012 (11)	0.0008 (10)	0.0029 (10)
O1	0.0303 (10)	0.0331 (10)	0.0175 (8)	−0.0032 (8)	0.0000 (7)	−0.0019 (7)
O2	0.0297 (11)	0.0306 (9)	0.0172 (8)	−0.0004 (8)	−0.0009 (7)	0.0004 (7)
O3	0.0383 (12)	0.0361 (10)	0.0241 (9)	0.0006 (9)	0.0052 (9)	0.0038 (8)
O4	0.0381 (12)	0.0320 (10)	0.0232 (9)	−0.0017 (8)	−0.0046 (8)	0.0004 (7)
O5	0.0335 (11)	0.0336 (10)	0.0342 (10)	0.0013 (9)	−0.0062 (9)	−0.0044 (8)
O6	0.0329 (11)	0.0433 (11)	0.0217 (9)	0.0056 (9)	−0.0023 (8)	−0.0028 (8)
O7	0.0509 (14)	0.0479 (12)	0.0283 (10)	0.0061 (10)	−0.0109 (10)	0.0092 (9)
O8	0.0333 (11)	0.0379 (10)	0.0327 (10)	−0.0032 (9)	0.0057 (9)	−0.0067 (9)
O9	0.0372 (12)	0.0314 (10)	0.0358 (11)	0.0003 (9)	0.0089 (9)	−0.0044 (8)
O10	0.0415 (14)	0.0516 (13)	0.0524 (13)	−0.0117 (11)	0.0150 (11)	0.0058 (10)
O11	0.0334 (12)	0.0318 (10)	0.0486 (12)	0.0013 (9)	−0.0052 (10)	0.0062 (9)
Sc1	0.0253 (3)	0.0282 (2)	0.0197 (2)	0.0010 (2)	−0.0002 (2)	−0.0008 (2)
Sc2	0.0274 (3)	0.0291 (2)	0.0197 (2)	0.0004 (2)	−0.0019 (2)	0.0002 (2)

Geometric parameters (Å, º)

C1—C6	1.383 (4)	C28—C29	1.414 (4)
C1—C2	1.398 (4)	C29—O3	1.311 (3)
C1—N1	1.428 (3)	C29—C30	1.404 (4)
C2—C3	1.391 (4)	C30—C31	1.376 (4)
C2—N2	1.419 (3)	C30—H20	0.9500
C3—C4	1.372 (4)	C31—C32	1.378 (5)
C3—H1	0.9500	C31—H21	0.9500
C4—C5	1.380 (4)	C32—C33	1.372 (5)
C4—H2	0.9500	C32—H22	0.9500
C5—C6	1.382 (4)	C33—H23	0.9500
C5—H3	0.9500	C34—N4	1.293 (3)
C6—H4	0.9500	C34—C35	1.433 (4)
C7—N1	1.293 (3)	C34—H24	0.9500
C7—C8	1.439 (4)	C35—C40	1.408 (4)
C7—H5	0.9500	C35—C36	1.408 (4)
C8—C9	1.400 (4)	C36—O4	1.321 (3)
C8—C13	1.409 (4)	C36—C37	1.393 (4)
C9—O1	1.358 (3)	C37—C38	1.383 (4)
C9—C10	1.391 (4)	C37—H25	0.9500
C10—C11	1.389 (4)	C38—C39	1.389 (5)
C10—H6	0.9500	C38—H26	0.9500
C11—C12	1.370 (5)	C39—C40	1.364 (4)
C11—H7	0.9500	C39—H27	0.9500
C12—C13	1.366 (4)	C40—H28	0.9500
C12—H8	0.9500	C41—O11	1.440 (3)
C13—H9	0.9500	C41—C42	1.495 (5)
C14—N2	1.287 (3)	C41—H31	0.9900
C14—C15	1.435 (4)	C41—H30	0.9900
C14—H10	0.9500	C42—H32	0.9800
C15—C16	1.401 (4)	C42—H34	0.9800
C15—C20	1.410 (4)	C42—H33	0.9800
C16—O2	1.354 (3)	N1—Sc1	2.270 (2)
C16—C17	1.386 (4)	N2—Sc1	2.278 (2)
C17—C18	1.386 (4)	N3—Sc2	2.341 (2)
C17—H11	0.9500	N4—Sc2	2.286 (2)
C18—C19	1.380 (4)	N5—O7	1.212 (3)
C18—H12	0.9500	N5—O5	1.264 (3)
C19—C20	1.365 (4)	N5—O6	1.280 (3)
C19—H13	0.9500	N5—Sc1	2.708 (2)
C20—H14	0.9500	N6—O10	1.216 (3)
C21—C26	1.384 (4)	N6—O8	1.265 (3)
C21—C22	1.399 (4)	N6—O9	1.275 (3)
C21—N3	1.423 (3)	N6—Sc1	2.693 (2)
C22—C23	1.386 (4)	O1—Sc1	2.1103 (18)
C22—N4	1.420 (3)	O1—Sc2	2.2139 (18)
C23—C24	1.383 (4)	O2—Sc1	2.0622 (18)
C23—H15	0.9500	O2—Sc2	2.3420 (18)
C24—C25	1.385 (5)	O3—Sc2	2.0065 (18)
C24—H16	0.9500	O4—Sc2	1.9949 (18)
C25—C26	1.379 (4)	O5—Sc1	2.3233 (19)
C25—H17	0.9500	O6—Sc1	2.300 (2)
C26—H18	0.9500	O8—Sc1	2.289 (2)
C27—N3	1.285 (4)	O9—Sc1	2.263 (2)
C27—C28	1.440 (4)	O11—Sc2	2.255 (2)
C27—H19	0.9500	O11—H29	0.827 (18)
C28—C33	1.400 (4)	Sc1—Sc2	3.5541 (7)
C6—C1—C2	119.8 (3)	C41—C42—H34	109.5
C6—C1—N1	125.3 (2)	H32—C42—H34	109.5
C2—C1—N1	114.8 (2)	C41—C42—H33	109.5
C3—C2—C1	119.3 (2)	H32—C42—H33	109.5
C3—C2—N2	125.0 (2)	H34—C42—H33	109.5
C1—C2—N2	115.6 (2)	C7—N1—C1	118.8 (2)
C4—C3—C2	120.2 (3)	C7—N1—Sc1	125.50 (19)
C4—C3—H1	119.9	C1—N1—Sc1	115.62 (16)
C2—C3—H1	119.9	C14—N2—C2	119.0 (2)
C3—C4—C5	120.5 (3)	C14—N2—Sc1	125.29 (18)
C3—C4—H2	119.8	C2—N2—Sc1	115.69 (16)
C5—C4—H2	119.8	C27—N3—C21	118.7 (2)
C4—C5—C6	120.0 (3)	C27—N3—Sc2	130.0 (2)
C4—C5—H3	120.0	C21—N3—Sc2	111.25 (17)
C6—C5—H3	120.0	C34—N4—C22	118.6 (2)
C5—C6—C1	120.0 (3)	C34—N4—Sc2	128.43 (19)
C5—C6—H4	120.0	C22—N4—Sc2	113.00 (15)
C1—C6—H4	120.0	O7—N5—O5	123.5 (2)
N1—C7—C8	124.4 (3)	O7—N5—O6	121.5 (2)
N1—C7—H5	117.8	O5—N5—O6	115.0 (2)
C8—C7—H5	117.8	O7—N5—Sc1	165.9 (2)
C9—C8—C13	119.1 (3)	O5—N5—Sc1	58.94 (12)
C9—C8—C7	123.2 (2)	O6—N5—Sc1	57.95 (12)
C13—C8—C7	117.5 (3)	O10—N6—O8	122.9 (2)
O1—C9—C10	119.5 (2)	O10—N6—O9	122.2 (2)
O1—C9—C8	121.1 (2)	O8—N6—O9	114.8 (2)
C10—C9—C8	119.4 (2)	O10—N6—Sc1	179.0 (2)
C11—C10—C9	119.6 (3)	O8—N6—Sc1	58.00 (13)
C11—C10—H6	120.2	O9—N6—Sc1	56.83 (12)
C9—C10—H6	120.2	C9—O1—Sc1	123.94 (16)
C12—C11—C10	121.5 (3)	C9—O1—Sc2	125.50 (16)
C12—C11—H7	119.3	Sc1—O1—Sc2	110.53 (7)
C10—C11—H7	119.3	C16—O2—Sc1	127.04 (16)
C13—C12—C11	119.6 (3)	C16—O2—Sc2	123.06 (15)
C13—C12—H8	120.2	Sc1—O2—Sc2	107.44 (7)
C11—C12—H8	120.2	C29—O3—Sc2	143.93 (18)
C12—C13—C8	120.8 (3)	C36—O4—Sc2	139.96 (17)
C12—C13—H9	119.6	N5—O5—Sc1	93.28 (14)
C8—C13—H9	119.6	N5—O6—Sc1	93.91 (14)
N2—C14—C15	125.3 (3)	N6—O8—Sc1	94.06 (15)
N2—C14—H10	117.3	N6—O9—Sc1	95.04 (14)
C15—C14—H10	117.3	C41—O11—Sc2	131.2 (2)
C16—C15—C20	119.2 (2)	C41—O11—H29	111 (2)
C16—C15—C14	124.2 (2)	Sc2—O11—H29	117 (2)
C20—C15—C14	116.5 (2)	O2—Sc1—O1	74.52 (7)
O2—C16—C17	120.6 (2)	O2—Sc1—O9	86.29 (7)
O2—C16—C15	120.6 (2)	O1—Sc1—O9	151.49 (7)
C17—C16—C15	118.8 (2)	O2—Sc1—N1	124.95 (8)
C16—C17—C18	120.4 (3)	O1—Sc1—N1	78.44 (8)
C16—C17—H11	119.8	O9—Sc1—N1	130.06 (8)
C18—C17—H11	119.8	O2—Sc1—N2	79.64 (7)
C19—C18—C17	121.4 (3)	O1—Sc1—N2	115.23 (8)
C19—C18—H12	119.3	O9—Sc1—N2	80.76 (8)
C17—C18—H12	119.3	N1—Sc1—N2	70.06 (8)
C20—C19—C18	118.7 (3)	O2—Sc1—O8	138.89 (7)
C20—C19—H13	120.6	O1—Sc1—O8	146.58 (7)
C18—C19—H13	120.6	O9—Sc1—O8	56.08 (7)
C19—C20—C15	121.4 (3)	N1—Sc1—O8	78.49 (8)
C19—C20—H14	119.3	N2—Sc1—O8	78.57 (8)
C15—C20—H14	119.3	O2—Sc1—O6	81.36 (7)
C26—C21—C22	120.0 (3)	O1—Sc1—O6	80.26 (7)
C26—C21—N3	125.4 (2)	O9—Sc1—O6	76.10 (7)
C22—C21—N3	114.6 (2)	N1—Sc1—O6	139.03 (7)
C23—C22—C21	119.8 (3)	N2—Sc1—O6	150.84 (7)
C23—C22—N4	125.9 (2)	O8—Sc1—O6	102.30 (7)
C21—C22—N4	114.2 (2)	O2—Sc1—O5	131.95 (7)
C24—C23—C22	119.7 (3)	O1—Sc1—O5	78.25 (7)
C24—C23—H15	120.1	O9—Sc1—O5	100.59 (8)
C22—C23—H15	120.1	N1—Sc1—O5	86.16 (7)
C23—C24—C25	120.3 (3)	N2—Sc1—O5	148.35 (7)
C23—C24—H16	119.9	O8—Sc1—O5	76.38 (7)
C25—C24—H16	119.9	O6—Sc1—O5	55.31 (6)
C26—C25—C24	120.4 (3)	O2—Sc1—N6	113.07 (7)
C26—C25—H17	119.8	O1—Sc1—N6	166.03 (7)
C24—C25—H17	119.8	O9—Sc1—N6	28.14 (7)
C25—C26—C21	119.8 (3)	N1—Sc1—N6	104.50 (8)
C25—C26—H18	120.1	N2—Sc1—N6	78.31 (8)
C21—C26—H18	120.1	O8—Sc1—N6	27.94 (7)
N3—C27—C28	125.6 (3)	O6—Sc1—N6	89.13 (7)
N3—C27—H19	117.2	O5—Sc1—N6	88.25 (7)
C28—C27—H19	117.2	O2—Sc1—N5	105.47 (7)
C33—C28—C29	119.6 (3)	O1—Sc1—N5	73.55 (7)
C33—C28—C27	118.6 (3)	O9—Sc1—N5	92.08 (7)
C29—C28—C27	121.8 (3)	N1—Sc1—N5	111.43 (7)
O3—C29—C30	120.3 (3)	N2—Sc1—N5	171.01 (8)
O3—C29—C28	121.9 (2)	O8—Sc1—N5	92.95 (7)
C30—C29—C28	117.8 (3)	O6—Sc1—N5	28.14 (6)
C31—C30—C29	121.1 (3)	O5—Sc1—N5	27.78 (6)
C31—C30—H20	119.4	N6—Sc1—N5	92.81 (7)
C29—C30—H20	119.4	O2—Sc1—Sc2	38.95 (5)
C30—C31—C32	121.0 (3)	O1—Sc1—Sc2	35.69 (5)
C30—C31—H21	119.5	O9—Sc1—Sc2	123.21 (5)
C32—C31—H21	119.5	N1—Sc1—Sc2	100.71 (6)
C33—C32—C31	119.3 (3)	N2—Sc1—Sc2	97.72 (6)
C33—C32—H22	120.3	O8—Sc1—Sc2	176.27 (6)
C31—C32—H22	120.3	O6—Sc1—Sc2	80.73 (5)
C32—C33—C28	121.3 (3)	O5—Sc1—Sc2	107.26 (5)
C32—C33—H23	119.4	N6—Sc1—Sc2	151.21 (5)
C28—C33—H23	119.4	N5—Sc1—Sc2	90.74 (5)
N4—C34—C35	125.3 (3)	O4—Sc2—O3	89.96 (8)
N4—C34—H24	117.3	O4—Sc2—O1	161.16 (8)
C35—C34—H24	117.3	O3—Sc2—O1	103.19 (7)
C40—C35—C36	119.0 (3)	O4—Sc2—O11	85.82 (8)
C40—C35—C34	118.0 (3)	O3—Sc2—O11	78.90 (8)
C36—C35—C34	122.9 (2)	O1—Sc2—O11	83.59 (7)
O4—C36—C37	120.2 (3)	O4—Sc2—N4	78.40 (8)
O4—C36—C35	121.1 (2)	O3—Sc2—N4	129.49 (8)
C37—C36—C35	118.7 (2)	O1—Sc2—N4	102.50 (7)
C38—C37—C36	121.2 (3)	O11—Sc2—N4	146.80 (8)
C38—C37—H25	119.4	O4—Sc2—N3	119.10 (8)
C36—C37—H25	119.4	O3—Sc2—N3	76.53 (8)
C37—C38—C39	120.0 (3)	O1—Sc2—N3	77.63 (7)
C37—C38—H26	120.0	O11—Sc2—N3	144.55 (8)
C39—C38—H26	120.0	N4—Sc2—N3	67.60 (8)
C40—C39—C38	119.9 (3)	O4—Sc2—O2	94.97 (7)
C40—C39—H27	120.0	O3—Sc2—O2	153.38 (8)
C38—C39—H27	120.0	O1—Sc2—O2	67.28 (6)
C39—C40—C35	121.2 (3)	O11—Sc2—O2	75.40 (7)
C39—C40—H28	119.4	N4—Sc2—O2	77.07 (7)
C35—C40—H28	119.4	N3—Sc2—O2	122.46 (7)
O11—C41—C42	111.6 (3)	O4—Sc2—Sc1	128.53 (6)
O11—C41—H31	109.3	O3—Sc2—Sc1	133.60 (6)
C42—C41—H31	109.3	O1—Sc2—Sc1	33.78 (5)
O11—C41—H30	109.3	O11—Sc2—Sc1	79.39 (5)
C42—C41—H30	109.3	N4—Sc2—Sc1	87.84 (6)
H31—C41—H30	108.0	N3—Sc2—Sc1	99.75 (6)
C41—C42—H32	109.5	O2—Sc2—Sc1	33.61 (4)
C6—C1—C2—C3	−2.7 (4)	C27—C28—C33—C32	179.2 (3)
N1—C1—C2—C3	175.8 (3)	N4—C34—C35—C40	−174.3 (3)
C6—C1—C2—N2	179.2 (3)	N4—C34—C35—C36	8.9 (5)
N1—C1—C2—N2	−2.3 (4)	C40—C35—C36—O4	179.4 (3)
C1—C2—C3—C4	0.0 (5)	C34—C35—C36—O4	−3.9 (4)
N2—C2—C3—C4	177.9 (3)	C40—C35—C36—C37	−1.0 (4)
C2—C3—C4—C5	1.4 (5)	C34—C35—C36—C37	175.7 (3)
C3—C4—C5—C6	0.0 (5)	O4—C36—C37—C38	−178.2 (3)
C4—C5—C6—C1	−2.7 (5)	C35—C36—C37—C38	2.2 (5)
C2—C1—C6—C5	4.1 (5)	C36—C37—C38—C39	−1.8 (5)
N1—C1—C6—C5	−174.3 (3)	C37—C38—C39—C40	0.1 (5)
N1—C7—C8—C9	−23.9 (5)	C38—C39—C40—C35	1.1 (5)
N1—C7—C8—C13	160.8 (3)	C36—C35—C40—C39	−0.6 (5)
C13—C8—C9—O1	177.9 (3)	C34—C35—C40—C39	−177.5 (3)
C7—C8—C9—O1	2.7 (4)	C8—C7—N1—C1	174.4 (3)
C13—C8—C9—C10	−1.8 (4)	C8—C7—N1—Sc1	−2.5 (4)
C7—C8—C9—C10	−177.0 (3)	C6—C1—N1—C7	24.5 (4)
O1—C9—C10—C11	−177.2 (3)	C2—C1—N1—C7	−153.9 (3)
C8—C9—C10—C11	2.4 (4)	C6—C1—N1—Sc1	−158.2 (2)
C9—C10—C11—C12	−1.9 (5)	C2—C1—N1—Sc1	23.3 (3)
C10—C11—C12—C13	0.6 (5)	C15—C14—N2—C2	−179.4 (3)
C11—C12—C13—C8	0.1 (5)	C15—C14—N2—Sc1	2.8 (4)
C9—C8—C13—C12	0.6 (5)	C3—C2—N2—C14	−15.7 (4)
C7—C8—C13—C12	176.0 (3)	C1—C2—N2—C14	162.3 (3)
N2—C14—C15—C16	17.0 (5)	C3—C2—N2—Sc1	162.3 (2)
N2—C14—C15—C20	−165.8 (3)	C1—C2—N2—Sc1	−19.7 (3)
C20—C15—C16—O2	−174.7 (3)	C28—C27—N3—C21	−179.3 (3)
C14—C15—C16—O2	2.5 (4)	C28—C27—N3—Sc2	−1.6 (4)
C20—C15—C16—C17	2.9 (4)	C26—C21—N3—C27	30.0 (4)
C14—C15—C16—C17	−179.9 (3)	C22—C21—N3—C27	−150.6 (3)
O2—C16—C17—C18	175.1 (3)	C26—C21—N3—Sc2	−148.1 (2)
C15—C16—C17—C18	−2.4 (4)	C22—C21—N3—Sc2	31.3 (3)
C16—C17—C18—C19	1.0 (5)	C35—C34—N4—C22	−175.0 (3)
C17—C18—C19—C20	0.0 (5)	C35—C34—N4—Sc2	3.9 (4)
C18—C19—C20—C15	0.5 (5)	C23—C22—N4—C34	−34.8 (4)
C16—C15—C20—C19	−2.0 (5)	C21—C22—N4—C34	145.5 (3)
C14—C15—C20—C19	−179.4 (3)	C23—C22—N4—Sc2	146.2 (2)
C26—C21—C22—C23	0.3 (4)	C21—C22—N4—Sc2	−33.6 (3)
N3—C21—C22—C23	−179.2 (3)	C10—C9—O1—Sc1	−135.2 (2)
C26—C21—C22—N4	−179.9 (3)	C8—C9—O1—Sc1	45.2 (3)
N3—C21—C22—N4	0.6 (3)	C10—C9—O1—Sc2	47.0 (3)
C21—C22—C23—C24	0.5 (4)	C8—C9—O1—Sc2	−132.7 (2)
N4—C22—C23—C24	−179.2 (3)	C17—C16—O2—Sc1	138.4 (2)
C22—C23—C24—C25	−1.2 (5)	C15—C16—O2—Sc1	−44.1 (3)
C23—C24—C25—C26	1.1 (5)	C17—C16—O2—Sc2	−61.7 (3)
C24—C25—C26—C21	−0.2 (5)	C15—C16—O2—Sc2	115.8 (2)
C22—C21—C26—C25	−0.5 (4)	C30—C29—O3—Sc2	−176.3 (2)
N3—C21—C26—C25	178.9 (3)	C28—C29—O3—Sc2	4.2 (5)
N3—C27—C28—C33	179.4 (3)	C37—C36—O4—Sc2	161.4 (2)
N3—C27—C28—C29	−0.6 (5)	C35—C36—O4—Sc2	−19.0 (5)
C33—C28—C29—O3	180.0 (3)	O7—N5—O5—Sc1	−163.6 (2)
C27—C28—C29—O3	−0.1 (4)	O6—N5—O5—Sc1	15.2 (2)
C33—C28—C29—C30	0.5 (4)	O7—N5—O6—Sc1	163.5 (2)
C27—C28—C29—C30	−179.5 (3)	O5—N5—O6—Sc1	−15.4 (2)
O3—C29—C30—C31	−179.4 (3)	O10—N6—O8—Sc1	−179.5 (2)
C28—C29—C30—C31	0.0 (4)	O9—N6—O8—Sc1	0.1 (2)
C29—C30—C31—C32	−0.3 (5)	O10—N6—O9—Sc1	179.5 (2)
C30—C31—C32—C33	0.0 (5)	O8—N6—O9—Sc1	−0.1 (2)
C31—C32—C33—C28	0.6 (6)	C42—C41—O11—Sc2	87.3 (4)
C29—C28—C33—C32	−0.9 (5)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O11—H29···O6	0.83 (2)	2.01 (2)	2.787 (3)	156 (3)