Synthesis and crystal structures of tetra­meric [2-(4,4-dimethyl-2-oxazolin-2-yl)anilido]sodium and tris­[2-(4,4-dimethyl-2-oxazolin-2-yl)anilido]ytterbium(III)

The reaction of 2-(4′,4′-dimethyl-2′-oxazolin­yl)aniline (H₂-L1) with Na[N(SiMe₃)₂] afforded colourless crystals of tetra­meric Na₄(H-L1)₄ (2). Reaction of either Na₄(H-L1)₄ (2) with YbCl₃ or reaction of H₂-L1 with Yb[N(SiMe₃)₂]₃ afforded yellow crystals of the highly distorted octa­hedral complex Yb(H-L1)₃ (3).

Key indicators

Structure: Na4H-L142

• Single-crystal X-ray study
• T = 87 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.066
• wR factor = 0.158
• Data-to-parameter ratio = 22.1

Structure: YbH-L133

• Single-crystal X-ray study
• T = 86 K
• Mean [sigma](C-C) = 0.006 Å
• R factor = 0.032
• wR factor = 0.073
• Data-to-parameter ratio = 17.9

checkCIF/PLATON results

No syntax errors found



Datablock: Na4H-L142



Alert level C
PLAT420_ALERT_2_C D-H Without Acceptor       N1       --H1       .     Please Check
PLAT420_ALERT_2_C D-H Without Acceptor       N15      --H15      .     Please Check
PLAT420_ALERT_2_C D-H Without Acceptor       N29      --H29      .     Please Check
PLAT420_ALERT_2_C D-H Without Acceptor       N43      --H43      .     Please Check
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      9.845 Check
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.300 Check
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          8 Note
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          1 Info
PLAT154_ALERT_1_G The s.u.'s on the Cell Angles are Equal ..(Note)      0.001 Degree
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          1 Report
PLAT398_ALERT_2_G Deviating  C-O-C    Angle From 120 for O23            106.1 Degree
PLAT398_ALERT_2_G Deviating  C-O-C    Angle From 120 for O51            105.6 Degree
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............          4 Note
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          1 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        511 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ...          3 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.         15 Info
PLAT992_ALERT_5_G Repd & Actual _reflns_number_gt Values Differ by          1 Check

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

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




Datablock: YbH-L133



Alert level C
PLAT220_ALERT_2_C NonSolvent Resd 1  C   Ueq(max) / Ueq(min) Range        3.2 Ratio
PLAT241_ALERT_2_C High   MainMol Ueq as Compared to Neighbors of        C38 Check
PLAT420_ALERT_2_C D-H Without Acceptor       N1       --H1       .     Please Check
PLAT420_ALERT_2_C D-H Without Acceptor       N15      --H15      .     Please Check
PLAT420_ALERT_2_C D-H Without Acceptor       N29      --H29      .     Please Check

Alert level G
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          3 Report
PLAT398_ALERT_2_G Deviating  C-O-C    Angle From 120 for O9             106.4 Degree
PLAT398_ALERT_2_G Deviating  C-O-C    Angle From 120 for O23            106.5 Degree
PLAT398_ALERT_2_G Deviating  C-O-C    Angle From 120 for O37            106.4 Degree
PLAT794_ALERT_5_G Tentative Bond Valency for Yb1       (III)     .       3.49 Info
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          1 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         14 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ...          1 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          5 Info

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  10 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 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

---

Computing details

For both structures, data collection: SMART (Bruker, 2003); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT (Bruker, 2003); program(s) used to solve structure: SHELXS (Sheldrick, 2008); program(s) used to refine structure: SHELXL (Sheldrick, 2015); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).

Poly[bis[µ₃-2-(4,4-dimethyl-2-oxazolin-2-yl)anilinido][µ₂-2-(4,4-dimethyl-2-oxazolin-2-yl)aniline]tetrasodium(I)] (Na4H-L142)

Crystal data

[Na4(C11H13N2O)4]	Z = 2
Mr = 848.89	F(000) = 896
Triclinic, P1	Dx = 1.272 Mg m^−3
a = 10.9545 (5) Å	Mo Kα radiation, λ = 0.71073 Å
b = 11.8785 (5) Å	Cell parameters from 9632 reflections
c = 18.8415 (8) Å	θ = 2.2–29.9°
α = 105.266 (1)°	µ = 0.12 mm^−1
β = 97.446 (1)°	T = 87 K
γ = 106.120 (1)°	Needle, pale yellow
V = 2217.20 (17) Å^3	0.26 × 0.18 × 0.15 mm

Data collection

SMART APEX CCD area detector diffractometer	12487 independent reflections
Radiation source: sealed X-ray tube	8858 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.054
Detector resolution: 8.3 pixels mm^-1	θmax = 30.1°, θmin = 1.9°
φ and ω scans	h = −15→14
Absorption correction: multi-scan (SADABS; Bruker, 2016)	k = −16→16
Tmin = 0.776, Tmax = 0.983	l = −26→26
33551 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.066	Hydrogen site location: mixed
wR(F^2) = 0.158	H atoms treated by a mixture of independent and constrained refinement
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0734P)^2 + 0.1127P] where P = (Fo^2 + 2Fc^2)/3
12487 reflections	(Δ/σ)max < 0.001
565 parameters	Δρmax = 0.49 e Å^−3
4 restraints	Δρmin = −0.31 e Å^−3

Special details

Experimental. The data collection nominally covered a full sphere of reciprocal space by a combination of 5 sets of ω scans each set at different φ and/or 2θ angles and each scan (10 s exposure) covering -0.300° degrees in ω. The crystal to detector distance was 5.0 cm.

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.

Refinement. Donor N-H hydrogen atoms located on the difference map and refined with restraints (DFIX).

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

	x	y	z	Uiso*/Ueq
Na1	0.95553 (8)	0.27949 (7)	0.39918 (4)	0.02273 (18)
Na2	1.00695 (7)	0.40238 (7)	0.25656 (4)	0.01977 (17)
Na3	1.01274 (8)	0.22441 (7)	0.09593 (4)	0.01954 (17)
Na4	0.96731 (7)	0.11951 (7)	0.24031 (4)	0.01974 (17)
O9	0.97838 (14)	0.66218 (12)	0.46616 (7)	0.0223 (3)
O23	1.05206 (13)	0.61390 (12)	0.11145 (8)	0.0240 (3)
O37	0.92170 (12)	−0.17535 (11)	0.02263 (7)	0.0172 (3)
O51	0.93031 (13)	−0.09390 (12)	0.40245 (7)	0.0190 (3)
N1	1.13690 (16)	0.38393 (14)	0.36039 (9)	0.0194 (3)
H1	1.1910 (17)	0.3417 (18)	0.3515 (12)	0.023 (6)*
N12	0.93307 (16)	0.49954 (15)	0.36081 (9)	0.0210 (3)
N15	0.84608 (16)	0.27468 (14)	0.14907 (9)	0.0188 (3)
H15	0.7835 (15)	0.2151 (14)	0.1541 (11)	0.016 (5)*
N26	1.08503 (15)	0.45903 (13)	0.15111 (8)	0.0154 (3)
N29	1.14745 (16)	0.17884 (14)	0.18512 (9)	0.0187 (3)
H29	1.2125 (16)	0.2441 (15)	0.2135 (11)	0.032 (6)*
N40	0.90467 (15)	−0.02419 (14)	0.11936 (9)	0.0188 (3)
N43	0.79137 (16)	0.14194 (14)	0.29563 (9)	0.0177 (3)
H43	0.7403 (18)	0.1721 (19)	0.2724 (11)	0.025 (6)*
N54	0.99785 (15)	0.05812 (14)	0.35133 (8)	0.0157 (3)
C2	1.21029 (19)	0.49537 (17)	0.40943 (10)	0.0185 (4)
C3	1.3480 (2)	0.52674 (19)	0.43478 (11)	0.0240 (4)
H3	1.387659	0.465981	0.417427	0.029*
C4	1.4255 (2)	0.6402 (2)	0.48287 (12)	0.0294 (5)
H4	1.516605	0.656142	0.497231	0.035*
C5	1.3727 (2)	0.7324 (2)	0.51099 (11)	0.0307 (5)
H5	1.426790	0.811193	0.543908	0.037*
C6	1.2407 (2)	0.70662 (18)	0.48998 (11)	0.0244 (4)
H6	1.204232	0.768938	0.509515	0.029*
C7	1.1568 (2)	0.59127 (17)	0.44049 (10)	0.0192 (4)
C8	1.01968 (19)	0.57690 (16)	0.41890 (10)	0.0179 (4)
C10	0.8393 (2)	0.62951 (19)	0.43632 (11)	0.0235 (4)
H10A	0.816298	0.703301	0.433271	0.028*
H10B	0.787910	0.591249	0.468432	0.028*
C11	0.8141 (2)	0.53719 (18)	0.35752 (11)	0.0210 (4)
C13	0.6923 (2)	0.4263 (2)	0.34069 (13)	0.0300 (5)
H13A	0.682024	0.369426	0.290390	0.045*
H13B	0.616121	0.454057	0.342445	0.045*
H13C	0.700305	0.384032	0.378366	0.045*
C14	0.8081 (2)	0.59894 (19)	0.29623 (11)	0.0285 (5)
H14A	0.886600	0.670811	0.308121	0.043*
H14B	0.731041	0.625564	0.293703	0.043*
H14C	0.802784	0.540086	0.247512	0.043*
C16	0.78884 (18)	0.34087 (16)	0.11669 (10)	0.0159 (4)
C17	0.64991 (19)	0.30802 (17)	0.09628 (11)	0.0214 (4)
H17	0.598324	0.236507	0.105205	0.026*
C18	0.5880 (2)	0.37338 (19)	0.06493 (12)	0.0256 (4)
H18	0.495521	0.347610	0.053331	0.031*
C19	0.6594 (2)	0.4787 (2)	0.04951 (13)	0.0289 (5)
H19	0.616576	0.524673	0.027426	0.035*
C20	0.7927 (2)	0.51362 (19)	0.06716 (12)	0.0251 (4)
H20	0.841448	0.584382	0.056354	0.030*
C21	0.86026 (18)	0.44926 (17)	0.10054 (10)	0.0169 (4)
C22	1.00186 (19)	0.50168 (16)	0.12171 (10)	0.0165 (4)
C24	1.19172 (19)	0.64358 (18)	0.12865 (12)	0.0226 (4)
H24A	1.234644	0.730969	0.159843	0.027*
H24B	1.225242	0.628660	0.081893	0.027*
C25	1.21513 (18)	0.55680 (17)	0.17229 (11)	0.0191 (4)
C27	1.2462 (2)	0.6203 (2)	0.25726 (12)	0.0300 (5)
H27A	1.176504	0.652862	0.270847	0.045*
H27B	1.328909	0.688172	0.271962	0.045*
H27C	1.253007	0.560475	0.283555	0.045*
C28	1.3196 (2)	0.5025 (2)	0.14974 (13)	0.0284 (5)
H28A	1.325909	0.442906	0.176312	0.043*
H28B	1.403489	0.568677	0.163127	0.043*
H28C	1.297027	0.460680	0.095216	0.043*
C30	1.20008 (18)	0.09568 (17)	0.15045 (10)	0.0157 (4)
C31	1.33777 (19)	0.12026 (18)	0.16195 (11)	0.0215 (4)
H31	1.393351	0.198458	0.194834	0.026*
C32	1.3932 (2)	0.03672 (19)	0.12792 (12)	0.0253 (4)
H32	1.485371	0.058376	0.137784	0.030*
C33	1.3172 (2)	−0.08002 (19)	0.07886 (12)	0.0254 (4)
H33	1.356161	−0.138164	0.055791	0.031*
C34	1.18429 (19)	−0.10787 (18)	0.06512 (11)	0.0200 (4)
H34	1.131534	−0.186644	0.031580	0.024*
C35	1.12306 (18)	−0.02447 (16)	0.09871 (10)	0.0153 (4)
C36	0.98178 (18)	−0.06778 (16)	0.08327 (10)	0.0148 (4)
C38	0.78300 (18)	−0.19763 (17)	0.01536 (10)	0.0176 (4)
H38A	0.736096	−0.285692	0.007473	0.021*
H38B	0.747054	−0.173973	−0.027352	0.021*
C39	0.77194 (18)	−0.11577 (17)	0.09051 (11)	0.0192 (4)
C41	0.7463 (2)	−0.1871 (2)	0.14685 (12)	0.0301 (5)
H41A	0.810457	−0.229695	0.150809	0.045*
H41B	0.658504	−0.247779	0.129470	0.045*
H41C	0.753363	−0.129417	0.196360	0.045*
C42	0.6701 (2)	−0.0533 (2)	0.08068 (13)	0.0298 (5)
H42A	0.667093	−0.001814	0.130065	0.045*
H42B	0.584663	−0.116216	0.057219	0.045*
H42C	0.692872	−0.001556	0.048415	0.045*
C44	0.71576 (18)	0.05709 (16)	0.32088 (10)	0.0165 (4)
C45	0.57763 (19)	0.03168 (18)	0.31010 (11)	0.0233 (4)
H45	0.538590	0.074141	0.282748	0.028*
C46	0.4998 (2)	−0.05047 (19)	0.33726 (13)	0.0285 (5)
H46	0.408827	−0.063596	0.328368	0.034*
C47	0.5513 (2)	−0.11577 (19)	0.37792 (12)	0.0274 (5)
H47	0.496904	−0.171305	0.397908	0.033*
C48	0.68180 (19)	−0.09766 (17)	0.38817 (11)	0.0210 (4)
H48	0.717283	−0.142442	0.415335	0.025*
C49	0.76637 (18)	−0.01501 (16)	0.36004 (10)	0.0157 (4)
C50	0.90186 (18)	−0.01006 (16)	0.37005 (9)	0.0149 (4)
C52	1.07034 (19)	−0.06290 (19)	0.41603 (11)	0.0210 (4)
H52A	1.095885	−0.138279	0.404131	0.025*
H52B	1.111240	−0.012808	0.469199	0.025*
C53	1.10936 (18)	0.01097 (17)	0.36303 (10)	0.0172 (4)
C55	1.1135 (2)	−0.07327 (18)	0.28694 (11)	0.0220 (4)
H55A	1.030049	−0.140126	0.266136	0.033*
H55B	1.183594	−0.108335	0.293956	0.033*
H55C	1.129591	−0.025254	0.252043	0.033*
C56	1.23701 (19)	0.11658 (18)	0.39697 (12)	0.0262 (5)
H56A	1.260152	0.157776	0.359531	0.039*
H56B	1.305850	0.084140	0.411950	0.039*
H56C	1.227343	0.175941	0.441303	0.039*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Na1	0.0299 (4)	0.0196 (4)	0.0135 (4)	0.0026 (3)	0.0046 (3)	0.0024 (3)
Na2	0.0246 (4)	0.0207 (4)	0.0128 (4)	0.0069 (3)	0.0036 (3)	0.0040 (3)
Na3	0.0284 (4)	0.0190 (4)	0.0132 (4)	0.0111 (3)	0.0049 (3)	0.0044 (3)
Na4	0.0248 (4)	0.0210 (4)	0.0134 (4)	0.0075 (3)	0.0063 (3)	0.0044 (3)
O9	0.0364 (8)	0.0185 (7)	0.0140 (6)	0.0137 (6)	0.0065 (6)	0.0028 (5)
O23	0.0216 (7)	0.0206 (7)	0.0333 (8)	0.0055 (6)	0.0045 (6)	0.0163 (6)
O37	0.0198 (7)	0.0163 (6)	0.0137 (6)	0.0057 (5)	0.0036 (5)	0.0019 (5)
O51	0.0212 (7)	0.0197 (6)	0.0201 (7)	0.0083 (6)	0.0038 (5)	0.0111 (5)
N1	0.0244 (9)	0.0151 (7)	0.0181 (8)	0.0072 (7)	0.0044 (7)	0.0037 (6)
N12	0.0238 (9)	0.0190 (8)	0.0191 (8)	0.0081 (7)	0.0062 (7)	0.0025 (6)
N15	0.0197 (8)	0.0137 (7)	0.0219 (8)	0.0022 (6)	0.0036 (7)	0.0076 (6)
N26	0.0159 (8)	0.0129 (7)	0.0157 (7)	0.0030 (6)	0.0023 (6)	0.0039 (6)
N29	0.0207 (8)	0.0160 (8)	0.0162 (8)	0.0050 (7)	0.0011 (6)	0.0022 (6)
N40	0.0178 (8)	0.0199 (8)	0.0160 (8)	0.0048 (7)	0.0033 (6)	0.0025 (6)
N43	0.0234 (9)	0.0169 (7)	0.0152 (8)	0.0108 (7)	0.0015 (6)	0.0057 (6)
N54	0.0153 (8)	0.0162 (7)	0.0158 (7)	0.0058 (6)	0.0023 (6)	0.0052 (6)
C2	0.0253 (10)	0.0165 (9)	0.0153 (9)	0.0040 (8)	0.0053 (8)	0.0100 (7)
C3	0.0244 (11)	0.0277 (10)	0.0219 (10)	0.0082 (9)	0.0048 (8)	0.0114 (8)
C4	0.0234 (11)	0.0357 (12)	0.0221 (10)	−0.0005 (9)	−0.0001 (9)	0.0108 (9)
C5	0.0346 (12)	0.0255 (11)	0.0178 (10)	−0.0072 (9)	0.0033 (9)	0.0029 (8)
C6	0.0349 (12)	0.0184 (9)	0.0143 (9)	0.0016 (9)	0.0069 (8)	0.0029 (7)
C7	0.0281 (11)	0.0155 (8)	0.0115 (8)	0.0024 (8)	0.0045 (7)	0.0051 (7)
C8	0.0311 (11)	0.0117 (8)	0.0135 (8)	0.0076 (8)	0.0084 (8)	0.0057 (7)
C10	0.0350 (12)	0.0239 (10)	0.0184 (9)	0.0161 (9)	0.0109 (9)	0.0085 (8)
C11	0.0279 (11)	0.0195 (9)	0.0200 (9)	0.0124 (8)	0.0084 (8)	0.0071 (8)
C13	0.0275 (12)	0.0257 (11)	0.0405 (13)	0.0120 (9)	0.0083 (10)	0.0125 (10)
C14	0.0452 (14)	0.0234 (10)	0.0173 (10)	0.0123 (10)	0.0067 (9)	0.0057 (8)
C16	0.0197 (9)	0.0127 (8)	0.0124 (8)	0.0050 (7)	0.0026 (7)	0.0000 (7)
C17	0.0194 (10)	0.0155 (9)	0.0254 (10)	0.0028 (8)	0.0047 (8)	0.0032 (8)
C18	0.0170 (10)	0.0257 (10)	0.0317 (11)	0.0089 (8)	0.0022 (8)	0.0046 (9)
C19	0.0252 (11)	0.0305 (11)	0.0373 (12)	0.0143 (9)	0.0038 (9)	0.0168 (10)
C20	0.0267 (11)	0.0251 (10)	0.0291 (11)	0.0108 (9)	0.0064 (9)	0.0150 (9)
C21	0.0203 (10)	0.0164 (8)	0.0135 (8)	0.0063 (7)	0.0034 (7)	0.0037 (7)
C22	0.0227 (10)	0.0123 (8)	0.0142 (8)	0.0036 (7)	0.0062 (7)	0.0048 (7)
C24	0.0217 (10)	0.0189 (9)	0.0267 (10)	0.0031 (8)	0.0046 (8)	0.0104 (8)
C25	0.0184 (9)	0.0153 (9)	0.0198 (9)	0.0011 (7)	0.0004 (7)	0.0059 (7)
C27	0.0312 (12)	0.0237 (10)	0.0235 (11)	−0.0032 (9)	−0.0030 (9)	0.0058 (9)
C28	0.0193 (10)	0.0258 (10)	0.0429 (13)	0.0077 (9)	0.0075 (9)	0.0147 (10)
C30	0.0188 (9)	0.0173 (8)	0.0132 (8)	0.0051 (7)	0.0029 (7)	0.0095 (7)
C31	0.0181 (10)	0.0207 (9)	0.0227 (10)	0.0023 (8)	0.0009 (8)	0.0080 (8)
C32	0.0165 (10)	0.0299 (11)	0.0329 (11)	0.0081 (8)	0.0057 (8)	0.0145 (9)
C33	0.0244 (11)	0.0261 (10)	0.0318 (11)	0.0137 (9)	0.0102 (9)	0.0111 (9)
C34	0.0228 (10)	0.0194 (9)	0.0183 (9)	0.0077 (8)	0.0044 (8)	0.0059 (7)
C35	0.0172 (9)	0.0178 (9)	0.0131 (8)	0.0065 (7)	0.0036 (7)	0.0074 (7)
C36	0.0214 (9)	0.0135 (8)	0.0105 (8)	0.0063 (7)	0.0023 (7)	0.0054 (7)
C38	0.0168 (9)	0.0178 (9)	0.0156 (9)	0.0035 (7)	0.0009 (7)	0.0045 (7)
C39	0.0177 (9)	0.0172 (9)	0.0185 (9)	0.0032 (7)	0.0046 (7)	0.0015 (7)
C41	0.0381 (13)	0.0269 (11)	0.0210 (10)	0.0044 (10)	0.0120 (9)	0.0045 (9)
C42	0.0164 (10)	0.0243 (10)	0.0412 (13)	0.0054 (8)	0.0034 (9)	0.0007 (9)
C44	0.0197 (9)	0.0156 (8)	0.0106 (8)	0.0066 (7)	0.0021 (7)	−0.0018 (7)
C45	0.0201 (10)	0.0223 (10)	0.0234 (10)	0.0098 (8)	−0.0018 (8)	0.0007 (8)
C46	0.0149 (10)	0.0254 (10)	0.0363 (12)	0.0032 (8)	0.0040 (9)	−0.0007 (9)
C47	0.0217 (11)	0.0253 (10)	0.0290 (11)	−0.0001 (9)	0.0083 (9)	0.0055 (9)
C48	0.0233 (10)	0.0183 (9)	0.0179 (9)	0.0031 (8)	0.0033 (8)	0.0045 (7)
C49	0.0180 (9)	0.0152 (8)	0.0107 (8)	0.0040 (7)	0.0021 (7)	0.0009 (7)
C50	0.0200 (9)	0.0132 (8)	0.0100 (8)	0.0055 (7)	0.0005 (7)	0.0025 (6)
C52	0.0203 (10)	0.0259 (10)	0.0191 (9)	0.0110 (8)	0.0017 (8)	0.0083 (8)
C53	0.0179 (9)	0.0161 (8)	0.0178 (9)	0.0077 (7)	0.0019 (7)	0.0041 (7)
C55	0.0232 (10)	0.0239 (10)	0.0214 (10)	0.0116 (8)	0.0062 (8)	0.0066 (8)
C56	0.0169 (10)	0.0215 (10)	0.0355 (12)	0.0059 (8)	0.0026 (9)	0.0031 (9)

Geometric parameters (Å, º)

Na1—O9^i	2.4003 (15)	C16—C17	1.434 (3)
Na1—N1	2.3465 (18)	C16—C21	1.439 (3)
Na1—N12	2.9532 (18)	C17—H17	0.9500
Na1—N43	2.3432 (17)	C17—C18	1.357 (3)
Na1—N54	2.7348 (17)	C18—H18	0.9500
Na2—N1	2.3619 (18)	C18—C19	1.403 (3)
Na2—N12	2.3626 (17)	C19—H19	0.9500
Na2—N15	2.3411 (18)	C19—C20	1.370 (3)
Na2—N26	2.4407 (17)	C20—H20	0.9500
Na3—O37^ii	2.4099 (14)	C20—C21	1.405 (3)
Na3—N15	2.3360 (18)	C21—C22	1.458 (3)
Na3—N26	2.5515 (16)	C24—H24A	0.9900
Na3—N29	2.3611 (17)	C24—H24B	0.9900
Na3—N40	3.0327 (18)	C24—C25	1.531 (3)
Na4—N29	2.3701 (18)	C25—C27	1.526 (3)
Na4—N40	2.3396 (17)	C25—C28	1.516 (3)
Na4—N43	2.3519 (18)	C27—H27A	0.9800
Na4—N54	2.4035 (17)	C27—H27B	0.9800
O9—C8	1.381 (2)	C27—H27C	0.9800
O9—C10	1.457 (3)	C28—H28A	0.9800
O23—C22	1.369 (2)	C28—H28B	0.9800
O23—C24	1.443 (2)	C28—H28C	0.9800
O37—C36	1.393 (2)	C30—C31	1.430 (3)
O37—C38	1.450 (2)	C30—C35	1.444 (2)
O51—C50	1.380 (2)	C31—H31	0.9500
O51—C52	1.445 (2)	C31—C32	1.366 (3)
N1—H1	0.882 (9)	C32—H32	0.9500
N1—C2	1.351 (2)	C32—C33	1.398 (3)
N12—C8	1.288 (2)	C33—H33	0.9500
N12—C11	1.490 (3)	C33—C34	1.373 (3)
N15—H15	0.873 (9)	C34—H34	0.9500
N15—C16	1.346 (2)	C34—C35	1.407 (3)
N26—C22	1.291 (2)	C35—C36	1.452 (3)
N26—C25	1.493 (2)	C38—H38A	0.9900
N29—H29	0.878 (10)	C38—H38B	0.9900
N29—C30	1.345 (2)	C38—C39	1.533 (3)
N40—C36	1.285 (2)	C39—C41	1.530 (3)
N40—C39	1.483 (2)	C39—C42	1.519 (3)
N43—H43	0.873 (9)	C41—H41A	0.9800
N43—C44	1.349 (2)	C41—H41C	0.9800
N54—C50	1.288 (2)	C42—H42A	0.9800
N54—C53	1.493 (2)	C42—H42B	0.9800
C2—C3	1.432 (3)	C42—H42C	0.9800
C2—C7	1.446 (3)	C44—C45	1.434 (3)
C3—H3	0.9500	C44—C49	1.441 (3)
C3—C4	1.371 (3)	C45—H45	0.9500
C4—H4	0.9500	C45—C46	1.362 (3)
C4—C5	1.393 (3)	C46—H46	0.9500
C5—H5	0.9500	C46—C47	1.397 (3)
C5—C6	1.372 (3)	C47—H47	0.9500
C6—H6	0.9500	C47—C48	1.365 (3)
C6—C7	1.413 (3)	C48—H48	0.9500
C7—C8	1.454 (3)	C48—C49	1.414 (3)
C10—H10A	0.9900	C49—C50	1.454 (3)
C10—H10B	0.9900	C52—H52A	0.9900
C10—C11	1.533 (3)	C52—H52B	0.9900
C11—C13	1.519 (3)	C52—C53	1.521 (3)
C11—C14	1.526 (3)	C53—C55	1.532 (3)
C13—H13A	0.9800	C53—C56	1.520 (3)
C13—H13B	0.9800	C55—H55B	0.9800
C13—H13C	0.9800	C55—H55C	0.9800
C14—H14A	0.9800	C56—H56A	0.9800
C14—H14B	0.9800	C56—H56B	0.9800
C14—H14C	0.9800
O9^i—Na1—N12	107.61 (5)	N15—C16—C21	123.45 (17)
O9^i—Na1—N54	103.04 (5)	C17—C16—C21	114.92 (17)
N1—Na1—O9^i	105.11 (6)	C16—C17—H17	118.2
N1—Na1—N12	65.92 (5)	C18—C17—C16	123.67 (18)
N1—Na1—N54	92.92 (6)	C18—C17—H17	118.2
N43—Na1—O9^i	142.94 (6)	C17—C18—H18	119.7
N43—Na1—N1	111.31 (6)	C17—C18—C19	120.53 (19)
N43—Na1—N12	93.51 (6)	C19—C18—H18	119.7
N43—Na1—N54	69.08 (5)	C18—C19—H19	120.9
N54—Na1—N12	146.27 (5)	C20—C19—C18	118.25 (19)
N1—Na2—N12	76.60 (6)	C20—C19—H19	120.9
N1—Na2—N26	125.43 (6)	C19—C20—H20	118.6
N12—Na2—N26	135.48 (6)	C19—C20—C21	122.87 (19)
N15—Na2—N1	138.81 (6)	C21—C20—H20	118.6
N15—Na2—N12	116.21 (7)	C16—C21—C22	122.91 (16)
N15—Na2—N26	74.56 (6)	C20—C21—C16	119.76 (18)
O37^ii—Na3—N26	107.75 (5)	C20—C21—C22	117.22 (17)
O37^ii—Na3—N40	104.03 (5)	O23—C22—C21	114.87 (16)
N15—Na3—O37^ii	141.85 (6)	N26—C22—O23	116.13 (16)
N15—Na3—N26	72.56 (5)	N26—C22—C21	128.95 (16)
N15—Na3—N29	108.71 (6)	O23—C24—H24A	110.9
N15—Na3—N40	85.90 (5)	O23—C24—H24B	110.9
N26—Na3—N40	147.75 (5)	O23—C24—C25	104.31 (15)
N29—Na3—O37^ii	108.68 (6)	H24A—C24—H24B	108.9
N29—Na3—N26	100.25 (6)	C25—C24—H24A	110.9
N29—Na3—N40	63.74 (5)	C25—C24—H24B	110.9
N29—Na4—N54	119.12 (6)	N26—C25—C24	102.30 (14)
N40—Na4—N29	76.15 (6)	N26—C25—C27	108.12 (16)
N40—Na4—N43	113.77 (6)	N26—C25—C28	111.12 (15)
N40—Na4—N54	121.58 (6)	C27—C25—C24	111.40 (16)
N43—Na4—N29	156.58 (6)	C28—C25—C24	112.81 (16)
N43—Na4—N54	75.06 (6)	C28—C25—C27	110.72 (17)
C8—O9—Na1^i	121.72 (11)	C25—C27—H27A	109.5
C8—O9—C10	106.14 (14)	C25—C27—H27B	109.5
C10—O9—Na1^i	115.61 (11)	C25—C27—H27C	109.5
C22—O23—C24	106.11 (14)	H27A—C27—H27B	109.5
C36—O37—Na3^ii	125.75 (11)	H27A—C27—H27C	109.5
C36—O37—C38	105.65 (13)	H27B—C27—H27C	109.5
C38—O37—Na3^ii	114.12 (10)	C25—C28—H28A	109.5
C50—O51—C52	105.58 (14)	C25—C28—H28B	109.5
Na1—N1—Na2	93.03 (7)	C25—C28—H28C	109.5
Na1—N1—H1	113.0 (14)	H28A—C28—H28B	109.5
Na2—N1—H1	118.3 (14)	H28A—C28—H28C	109.5
C2—N1—Na1	115.17 (12)	H28B—C28—H28C	109.5
C2—N1—Na2	111.80 (12)	N29—C30—C31	122.19 (17)
C2—N1—H1	105.6 (14)	N29—C30—C35	123.07 (17)
Na2—N12—Na1	79.12 (5)	C31—C30—C35	114.74 (17)
C8—N12—Na1	94.47 (11)	C30—C31—H31	118.4
C8—N12—Na2	117.61 (13)	C32—C31—C30	123.14 (18)
C8—N12—C11	108.22 (15)	C32—C31—H31	118.4
C11—N12—Na1	124.85 (12)	C31—C32—H32	119.3
C11—N12—Na2	126.23 (12)	C31—C32—C33	121.42 (19)
Na2—N15—H15	117.9 (13)	C33—C32—H32	119.3
Na3—N15—Na2	87.12 (6)	C32—C33—H33	121.1
Na3—N15—H15	118.1 (13)	C34—C33—C32	117.83 (19)
C16—N15—Na2	111.22 (11)	C34—C33—H33	121.1
C16—N15—Na3	115.06 (12)	C33—C34—H34	118.7
C16—N15—H15	106.7 (14)	C33—C34—C35	122.67 (18)
Na2—N26—Na3	80.39 (5)	C35—C34—H34	118.7
C22—N26—Na2	106.64 (12)	C30—C35—C36	122.34 (16)
C22—N26—Na3	110.53 (11)	C34—C35—C30	120.20 (17)
C22—N26—C25	107.27 (15)	C34—C35—C36	117.32 (16)
C25—N26—Na2	114.75 (11)	O37—C36—C35	115.12 (15)
C25—N26—Na3	132.60 (12)	N40—C36—O37	115.49 (16)
Na3—N29—Na4	88.98 (6)	N40—C36—C35	129.31 (16)
Na3—N29—H29	112.6 (15)	O37—C38—H38A	110.9
Na4—N29—H29	115.7 (15)	O37—C38—H38B	110.9
C30—N29—Na3	110.70 (12)	O37—C38—C39	104.18 (14)
C30—N29—Na4	121.06 (12)	H38A—C38—H38B	108.9
C30—N29—H29	106.8 (16)	C39—C38—H38A	110.9
Na4—N40—Na3	74.97 (5)	C39—C38—H38B	110.9
C36—N40—Na3	91.91 (11)	N40—C39—C38	102.51 (14)
C36—N40—Na4	125.10 (13)	N40—C39—C41	107.69 (16)
C36—N40—C39	107.94 (15)	N40—C39—C42	111.29 (16)
C39—N40—Na3	129.29 (11)	C41—C39—C38	111.86 (16)
C39—N40—Na4	121.69 (11)	C42—C39—C38	112.55 (17)
Na1—N43—Na4	83.79 (6)	C42—C39—C41	110.59 (17)
Na1—N43—H43	117.7 (15)	C39—C41—H41A	109.5
Na4—N43—H43	114.4 (15)	C39—C41—H41B	109.5
C44—N43—Na1	106.88 (11)	C39—C41—H41C	109.5
C44—N43—Na4	125.00 (12)	H41A—C41—H41B	109.5
C44—N43—H43	107.5 (15)	H41A—C41—H41C	109.5
Na4—N54—Na1	74.89 (5)	H41B—C41—H41C	109.5
C50—N54—Na1	99.29 (11)	C39—C42—H42A	109.5
C50—N54—Na4	121.60 (12)	C39—C42—H42B	109.5
C50—N54—C53	107.20 (15)	C39—C42—H42C	109.5
C53—N54—Na1	136.32 (11)	H42A—C42—H42B	109.5
C53—N54—Na4	116.25 (11)	H42A—C42—H42C	109.5
N1—C2—C3	121.90 (18)	H42B—C42—H42C	109.5
N1—C2—C7	123.10 (18)	N43—C44—C45	121.95 (17)
C3—C2—C7	115.00 (17)	N43—C44—C49	123.11 (17)
C2—C3—H3	118.4	C45—C44—C49	114.95 (17)
C4—C3—C2	123.2 (2)	C44—C45—H45	118.5
C4—C3—H3	118.4	C46—C45—C44	123.07 (19)
C3—C4—H4	119.5	C46—C45—H45	118.5
C3—C4—C5	121.0 (2)	C45—C46—H46	119.4
C5—C4—H4	119.5	C45—C46—C47	121.23 (19)
C4—C5—H5	120.8	C47—C46—H46	119.4
C6—C5—C4	118.36 (19)	C46—C47—H47	120.9
C6—C5—H5	120.8	C48—C47—C46	118.22 (19)
C5—C6—H6	118.6	C48—C47—H47	120.9
C5—C6—C7	122.8 (2)	C47—C48—H48	118.6
C7—C6—H6	118.6	C47—C48—C49	122.72 (19)
C2—C7—C8	122.39 (16)	C49—C48—H48	118.6
C6—C7—C2	119.62 (19)	C44—C49—C50	122.67 (16)
C6—C7—C8	117.86 (18)	C48—C49—C44	119.72 (17)
O9—C8—C7	114.85 (16)	C48—C49—C50	117.57 (17)
N12—C8—O9	115.72 (17)	O51—C50—C49	114.72 (15)
N12—C8—C7	129.38 (17)	N54—C50—O51	115.49 (16)
O9—C10—H10A	110.8	N54—C50—C49	129.76 (17)
O9—C10—H10B	110.8	O51—C52—H52A	111.0
O9—C10—C11	104.51 (15)	O51—C52—H52B	111.0
H10A—C10—H10B	108.9	O51—C52—C53	103.90 (14)
C11—C10—H10A	110.9	H52A—C52—H52B	109.0
C11—C10—H10B	110.8	C53—C52—H52A	111.0
N12—C11—C10	102.57 (16)	C53—C52—H52B	111.0
N12—C11—C13	110.96 (16)	N54—C53—C52	102.01 (14)
N12—C11—C14	108.21 (16)	N54—C53—C55	108.32 (15)
C13—C11—C10	112.78 (17)	N54—C53—C56	111.15 (15)
C13—C11—C14	110.34 (18)	C52—C53—C55	110.98 (16)
C14—C11—C10	111.67 (16)	C56—C53—C52	112.86 (16)
C11—C13—H13A	109.5	C56—C53—C55	111.09 (16)
C11—C13—H13B	109.5	C53—C55—H55A	109.5
C11—C13—H13C	109.5	C53—C55—H55B	109.5
H13A—C13—H13B	109.5	C53—C55—H55C	109.5
H13A—C13—H13C	109.5	H55A—C55—H55B	109.5
H13B—C13—H13C	109.5	H55A—C55—H55C	109.5
C11—C14—H14A	109.5	H55B—C55—H55C	109.5
C11—C14—H14B	109.5	C53—C56—H56A	109.5
C11—C14—H14C	109.5	C53—C56—H56B	109.5
H14A—C14—H14B	109.5	C53—C56—H56C	109.5
H14A—C14—H14C	109.5	H56A—C56—H56B	109.5
H14B—C14—H14C	109.5	H56A—C56—H56C	109.5
N15—C16—C17	121.62 (17)	H56B—C56—H56C	109.5
Na1^i—O9—C8—N12	139.42 (14)	N43—C44—C45—C46	−177.71 (18)
Na1^i—O9—C8—C7	−43.15 (19)	N43—C44—C49—C48	176.76 (16)
Na1^i—O9—C10—C11	−151.40 (11)	N43—C44—C49—C50	−5.4 (3)
Na1—N1—C2—C3	127.34 (16)	C2—C3—C4—C5	0.9 (3)
Na1—N1—C2—C7	−52.4 (2)	C2—C7—C8—O9	164.80 (16)
Na1—N12—C8—O9	−121.99 (13)	C2—C7—C8—N12	−18.2 (3)
Na1—N12—C8—C7	61.0 (2)	C3—C2—C7—C6	2.0 (2)
Na1—N12—C11—C10	94.69 (15)	C3—C2—C7—C8	177.76 (16)
Na1—N12—C11—C13	−26.0 (2)	C3—C4—C5—C6	0.6 (3)
Na1—N12—C11—C14	−147.17 (13)	C4—C5—C6—C7	−0.7 (3)
Na1—N43—C44—C45	125.50 (15)	C5—C6—C7—C2	−0.6 (3)
Na1—N43—C44—C49	−54.82 (19)	C5—C6—C7—C8	−176.61 (18)
Na1—N54—C50—O51	−137.84 (12)	C6—C7—C8—O9	−19.3 (2)
Na1—N54—C50—C49	44.4 (2)	C6—C7—C8—N12	157.67 (19)
Na1—N54—C53—C52	105.62 (16)	C7—C2—C3—C4	−2.1 (3)
Na1—N54—C53—C55	−137.24 (14)	C8—O9—C10—C11	−13.18 (18)
Na1—N54—C53—C56	−14.9 (2)	C8—N12—C11—C10	−14.5 (2)
Na2—N1—C2—C3	−128.14 (16)	C8—N12—C11—C13	−135.21 (18)
Na2—N1—C2—C7	52.2 (2)	C8—N12—C11—C14	103.60 (18)
Na2—N12—C8—O9	157.96 (12)	C10—O9—C8—N12	4.4 (2)
Na2—N12—C8—C7	−19.0 (3)	C10—O9—C8—C7	−178.22 (15)
Na2—N12—C11—C10	−162.31 (12)	C11—N12—C8—O9	7.0 (2)
Na2—N12—C11—C13	77.02 (19)	C11—N12—C8—C7	−169.98 (18)
Na2—N12—C11—C14	−44.2 (2)	C16—C17—C18—C19	0.9 (3)
Na2—N15—C16—C17	−130.62 (15)	C16—C21—C22—O23	−171.28 (16)
Na2—N15—C16—C21	48.8 (2)	C16—C21—C22—N26	5.9 (3)
Na2—N26—C22—O23	128.93 (14)	C17—C16—C21—C20	0.0 (2)
Na2—N26—C22—C21	−48.2 (2)	C17—C16—C21—C22	175.84 (16)
Na2—N26—C25—C24	−133.65 (12)	C17—C18—C19—C20	−0.2 (3)
Na2—N26—C25—C27	−15.98 (19)	C18—C19—C20—C21	−0.6 (3)
Na2—N26—C25—C28	105.72 (15)	C19—C20—C21—C16	0.8 (3)
Na3^ii—O37—C36—N40	142.02 (13)	C19—C20—C21—C22	−175.37 (19)
Na3^ii—O37—C36—C35	−40.80 (19)	C20—C21—C22—O23	4.7 (2)
Na3^ii—O37—C38—C39	−158.32 (11)	C20—C21—C22—N26	−178.11 (19)
Na3—N15—C16—C17	132.37 (15)	C21—C16—C17—C18	−0.8 (3)
Na3—N15—C16—C21	−48.3 (2)	C22—O23—C24—C25	−16.83 (19)
Na3—N26—C22—O23	−145.32 (13)	C22—N26—C25—C24	−15.39 (19)
Na3—N26—C22—C21	37.5 (2)	C22—N26—C25—C27	102.28 (18)
Na3—N26—C25—C24	126.32 (14)	C22—N26—C25—C28	−136.02 (17)
Na3—N26—C25—C27	−116.02 (16)	C24—O23—C22—N26	7.7 (2)
Na3—N26—C25—C28	5.7 (2)	C24—O23—C22—C21	−174.71 (15)
Na3—N29—C30—C31	122.47 (16)	C25—N26—C22—O23	5.5 (2)
Na3—N29—C30—C35	−57.2 (2)	C25—N26—C22—C21	−171.62 (17)
Na3—N40—C36—O37	−124.35 (13)	C30—C31—C32—C33	0.0 (3)
Na3—N40—C36—C35	58.96 (19)	C30—C35—C36—O37	169.03 (15)
Na3—N40—C39—C38	90.53 (16)	C30—C35—C36—N40	−14.3 (3)
Na3—N40—C39—C41	−151.36 (13)	C31—C30—C35—C34	1.2 (2)
Na3—N40—C39—C42	−30.0 (2)	C31—C30—C35—C36	176.71 (16)
Na4—N29—C30—C31	−135.69 (15)	C31—C32—C33—C34	0.8 (3)
Na4—N29—C30—C35	44.7 (2)	C32—C33—C34—C35	−0.5 (3)
Na4—N40—C36—O37	162.73 (11)	C33—C34—C35—C30	−0.5 (3)
Na4—N40—C36—C35	−14.0 (3)	C33—C34—C35—C36	−176.24 (18)
Na4—N40—C39—C38	−173.06 (11)	C34—C35—C36—O37	−15.3 (2)
Na4—N40—C39—C41	−54.96 (19)	C34—C35—C36—N40	161.36 (19)
Na4—N40—C39—C42	66.40 (19)	C35—C30—C31—C32	−1.0 (3)
Na4—N43—C44—C45	−140.23 (15)	C36—O37—C38—C39	−16.11 (17)
Na4—N43—C44—C49	39.4 (2)	C36—N40—C39—C38	−17.54 (19)
Na4—N54—C50—O51	144.26 (12)	C36—N40—C39—C41	100.57 (18)
Na4—N54—C50—C49	−33.5 (2)	C36—N40—C39—C42	−138.07 (17)
Na4—N54—C53—C52	−158.89 (11)	C38—O37—C36—N40	5.6 (2)
Na4—N54—C53—C55	−41.75 (17)	C38—O37—C36—C35	−177.25 (14)
Na4—N54—C53—C56	80.56 (17)	C39—N40—C36—O37	8.2 (2)
O9—C10—C11—N12	16.47 (18)	C39—N40—C36—C35	−168.45 (17)
O9—C10—C11—C13	135.88 (17)	C44—C45—C46—C47	0.0 (3)
O9—C10—C11—C14	−99.20 (19)	C44—C49—C50—O51	−174.02 (15)
O23—C24—C25—N26	19.30 (18)	C44—C49—C50—N54	3.8 (3)
O23—C24—C25—C27	−96.01 (18)	C45—C44—C49—C48	−3.5 (2)
O23—C24—C25—C28	138.75 (16)	C45—C44—C49—C50	174.26 (16)
O37—C38—C39—N40	20.13 (18)	C45—C46—C47—C48	−1.7 (3)
O37—C38—C39—C41	−94.98 (18)	C46—C47—C48—C49	0.6 (3)
O37—C38—C39—C42	139.79 (16)	C47—C48—C49—C44	2.1 (3)
O51—C52—C53—N54	23.61 (17)	C47—C48—C49—C50	−175.82 (18)
O51—C52—C53—C55	−91.59 (18)	C48—C49—C50—O51	3.8 (2)
O51—C52—C53—C56	142.96 (16)	C48—C49—C50—N54	−178.38 (18)
N1—C2—C3—C4	178.15 (18)	C49—C44—C45—C46	2.6 (3)
N1—C2—C7—C6	−178.33 (17)	C50—O51—C52—C53	−20.39 (18)
N1—C2—C7—C8	−2.5 (3)	C50—N54—C53—C52	−19.05 (18)
N15—C16—C17—C18	178.63 (19)	C50—N54—C53—C55	98.09 (17)
N15—C16—C21—C20	−179.45 (17)	C50—N54—C53—C56	−139.59 (17)
N15—C16—C21—C22	−3.6 (3)	C52—O51—C50—N54	9.1 (2)
N29—C30—C31—C32	179.32 (18)	C52—O51—C50—C49	−172.80 (15)
N29—C30—C35—C34	−179.10 (17)	C53—N54—C50—O51	7.0 (2)
N29—C30—C35—C36	−3.6 (3)	C53—N54—C50—C49	−170.76 (17)

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

Tris[2-(4,4-dimethyl-2-oxazolin-2-yl)anilinido]ytterbium(III) (YbH-L133)

Crystal data

[Yb(C11H13N2O)3]	F(000) = 1492
Mr = 740.74	Dx = 1.605 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 10.9428 (5) Å	Cell parameters from 7270 reflections
b = 9.8253 (5) Å	θ = 2.2–24.6°
c = 28.6089 (14) Å	µ = 3.10 mm^−1
β = 94.722 (1)°	T = 86 K
V = 3065.5 (3) Å^3	Plate, yellow
Z = 4	0.22 × 0.18 × 0.05 mm

Data collection

SMART APEX CCD area detector diffractometer	7061 independent reflections
Radiation source: sealed X-ray tube	5882 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.059
Detector resolution: 8.3 pixels mm^-1	θmax = 27.6°, θmin = 1.9°
φ and ω scans	h = −14→14
Absorption correction: multi-scan (SADABS; Bruker, 2016)	k = −12→12
Tmin = 0.219, Tmax = 0.262	l = −37→37
39651 measured reflections

Refinement

Refinement on F^2	Primary atom site location: heavy-atom method
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.032	H-atom parameters constrained
wR(F^2) = 0.073	w = 1/[σ^2(Fo^2) + (0.0248P)^2 + 4.5847P] where P = (Fo^2 + 2Fc^2)/3
S = 1.07	(Δ/σ)max = 0.002
7061 reflections	Δρmax = 0.83 e Å^−3
394 parameters	Δρmin = −1.19 e Å^−3
0 restraints

Special details

Experimental. The data collection nominally covered a full sphere of reciprocal space by a combination of 5 sets of ω scans each set at different φ and/or 2θ angles and each scan (20 s exposure) covering -0.300° degrees in ω. The crystal to detector distance was 5.0 cm.

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
C2	1.0818 (3)	0.2384 (4)	0.10704 (13)	0.0200 (8)
C3	1.2109 (4)	0.2483 (4)	0.11734 (15)	0.0262 (9)
H3	1.253065	0.173718	0.132394	0.031*
C4	1.2766 (4)	0.3596 (5)	0.10659 (16)	0.0316 (10)
H4	1.362244	0.362906	0.115191	0.038*
C5	1.2190 (4)	0.4686 (5)	0.08310 (17)	0.0340 (11)
H5	1.265345	0.544940	0.074364	0.041*
C6	1.0945 (4)	0.4649 (4)	0.07264 (16)	0.0283 (10)
H6	1.055257	0.539088	0.056247	0.034*
C7	1.0229 (4)	0.3534 (4)	0.08564 (13)	0.0199 (8)
C8	0.8911 (4)	0.3647 (4)	0.07860 (14)	0.0240 (9)
C10	0.7215 (4)	0.4633 (5)	0.0446 (2)	0.0415 (13)
H10A	0.700654	0.427434	0.012561	0.050*
H10B	0.679548	0.551716	0.047774	0.050*
C11	0.6856 (4)	0.3624 (4)	0.08159 (16)	0.0261 (9)
C13	0.6499 (4)	0.4350 (5)	0.12536 (18)	0.0402 (12)
H13A	0.717992	0.492735	0.137852	0.060*
H13B	0.631465	0.367551	0.149013	0.060*
H13C	0.577374	0.491481	0.117436	0.060*
C14	0.5842 (4)	0.2703 (4)	0.06114 (15)	0.0267 (9)
H14A	0.512628	0.325250	0.050405	0.040*
H14B	0.561617	0.206075	0.085192	0.040*
H14C	0.612722	0.219744	0.034575	0.040*
C16	0.5330 (3)	−0.0138 (4)	0.14097 (13)	0.0178 (8)
C17	0.4277 (3)	−0.0117 (4)	0.16733 (14)	0.0215 (8)
H17	0.428448	0.045669	0.194088	0.026*
C18	0.3261 (4)	−0.0887 (4)	0.15562 (15)	0.0244 (9)
H18	0.258888	−0.085095	0.174572	0.029*
C19	0.3196 (4)	−0.1728 (4)	0.11627 (15)	0.0270 (9)
H19	0.248910	−0.226754	0.108288	0.032*
C20	0.4175 (4)	−0.1757 (4)	0.08933 (14)	0.0238 (9)
H20	0.413171	−0.232525	0.062388	0.029*
C21	0.5241 (3)	−0.0979 (4)	0.09994 (13)	0.0178 (8)
C22	0.6183 (4)	−0.0995 (4)	0.06692 (13)	0.0195 (8)
C24	0.6760 (4)	−0.1389 (5)	−0.00564 (14)	0.0298 (10)
H24A	0.643468	−0.071623	−0.029244	0.036*
H24B	0.700649	−0.221940	−0.022058	0.036*
C25	0.7847 (3)	−0.0797 (4)	0.02494 (13)	0.0211 (8)
C27	0.8359 (4)	0.0464 (4)	0.00316 (14)	0.0243 (9)
H27A	0.870264	0.021891	−0.026275	0.036*
H27B	0.900484	0.085664	0.024844	0.036*
H27C	0.770182	0.113260	−0.003178	0.036*
C28	0.8841 (4)	−0.1848 (4)	0.03572 (15)	0.0270 (9)
H28A	0.849832	−0.263196	0.051309	0.041*
H28B	0.950454	−0.144768	0.056380	0.041*
H28C	0.916454	−0.214532	0.006452	0.041*
C30	0.9880 (3)	−0.1928 (4)	0.18242 (13)	0.0203 (8)
C31	1.0439 (4)	−0.3196 (4)	0.17370 (15)	0.0272 (9)
H31	1.013838	−0.370665	0.146990	0.033*
C32	1.1392 (4)	−0.3713 (5)	0.20210 (16)	0.0311 (10)
H32	1.175725	−0.454914	0.194121	0.037*
C33	1.1835 (4)	−0.3025 (5)	0.24272 (16)	0.0309 (10)
H33	1.249963	−0.338361	0.262385	0.037*
C34	1.1293 (4)	−0.1827 (5)	0.25362 (15)	0.0267 (9)
H34	1.157426	−0.137272	0.281780	0.032*
C35	1.0322 (3)	−0.1236 (4)	0.22427 (14)	0.0207 (8)
C36	0.9814 (3)	0.0058 (4)	0.23845 (13)	0.0191 (8)
C38	0.9638 (5)	0.1729 (5)	0.29017 (16)	0.0433 (13)
H38A	1.024830	0.244297	0.299462	0.052*
H38B	0.908083	0.162360	0.315504	0.052*
C39	0.8918 (4)	0.2105 (4)	0.24440 (13)	0.0230 (8)
C41	0.9493 (5)	0.3302 (4)	0.22070 (15)	0.0340 (11)
H41A	0.906794	0.344554	0.189583	0.051*
H41B	1.036097	0.311041	0.217469	0.051*
H41C	0.942135	0.412284	0.239752	0.051*
C42	0.7588 (4)	0.2413 (6)	0.2513 (2)	0.0558 (17)
H42A	0.719510	0.159755	0.262947	0.084*
H42B	0.716179	0.269040	0.221383	0.084*
H42C	0.754580	0.315123	0.274210	0.084*
N1	1.0186 (3)	0.1251 (3)	0.11733 (12)	0.0216 (7)
H1	1.065691	0.052590	0.117092	0.026*
N12	0.8051 (3)	0.2885 (3)	0.09365 (11)	0.0186 (7)
N15	0.6330 (3)	0.0598 (3)	0.15501 (11)	0.0215 (7)
H15	0.619157	0.118443	0.177229	0.026*
N26	0.7256 (3)	−0.0444 (3)	0.06940 (11)	0.0177 (7)
N29	0.8955 (3)	−0.1416 (3)	0.15281 (11)	0.0190 (7)
H29	0.891440	−0.201964	0.130248	0.023*
N40	0.9045 (3)	0.0857 (3)	0.21535 (11)	0.0176 (7)
O9	0.8521 (3)	0.4775 (3)	0.05403 (12)	0.0371 (8)
O23	0.5856 (3)	−0.1705 (3)	0.02681 (9)	0.0294 (7)
O37	1.0238 (3)	0.0466 (3)	0.28185 (10)	0.0272 (7)
Yb1	0.82829 (2)	0.06815 (2)	0.13487 (2)	0.01617 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C2	0.0199 (19)	0.026 (2)	0.0154 (19)	−0.0011 (16)	0.0074 (15)	−0.0038 (15)
C3	0.019 (2)	0.034 (2)	0.027 (2)	0.0026 (17)	0.0050 (16)	−0.0058 (18)
C4	0.022 (2)	0.038 (3)	0.036 (3)	−0.0077 (19)	0.0092 (19)	−0.013 (2)
C5	0.031 (2)	0.028 (2)	0.046 (3)	−0.0154 (19)	0.019 (2)	−0.012 (2)
C6	0.030 (2)	0.022 (2)	0.034 (2)	−0.0019 (17)	0.0083 (19)	−0.0054 (18)
C7	0.027 (2)	0.0137 (18)	0.020 (2)	−0.0045 (16)	0.0076 (16)	−0.0064 (15)
C8	0.027 (2)	0.024 (2)	0.021 (2)	0.0000 (17)	0.0040 (17)	0.0031 (17)
C10	0.028 (2)	0.036 (3)	0.060 (3)	−0.002 (2)	−0.004 (2)	0.020 (2)
C11	0.021 (2)	0.020 (2)	0.037 (2)	0.0027 (17)	0.0009 (18)	0.0040 (18)
C13	0.027 (2)	0.041 (3)	0.051 (3)	0.010 (2)	−0.007 (2)	−0.019 (2)
C14	0.021 (2)	0.027 (2)	0.031 (2)	0.0041 (17)	−0.0044 (17)	−0.0010 (18)
C16	0.0172 (18)	0.0188 (19)	0.0175 (19)	0.0030 (15)	0.0036 (15)	0.0049 (15)
C17	0.0190 (19)	0.023 (2)	0.023 (2)	0.0040 (16)	0.0076 (16)	0.0048 (16)
C18	0.0184 (19)	0.029 (2)	0.027 (2)	0.0004 (17)	0.0082 (16)	0.0060 (18)
C19	0.019 (2)	0.029 (2)	0.033 (2)	−0.0079 (17)	0.0036 (17)	0.0047 (18)
C20	0.024 (2)	0.026 (2)	0.022 (2)	−0.0082 (17)	0.0027 (16)	−0.0005 (17)
C21	0.0153 (17)	0.0195 (19)	0.0188 (19)	−0.0020 (15)	0.0025 (14)	0.0048 (15)
C22	0.021 (2)	0.022 (2)	0.0148 (18)	−0.0023 (15)	−0.0011 (15)	−0.0010 (15)
C24	0.026 (2)	0.045 (3)	0.020 (2)	−0.011 (2)	0.0099 (17)	−0.0054 (19)
C25	0.0186 (18)	0.030 (2)	0.0156 (18)	−0.0018 (17)	0.0047 (14)	−0.0025 (16)
C27	0.022 (2)	0.032 (2)	0.021 (2)	0.0011 (17)	0.0077 (16)	0.0048 (17)
C28	0.029 (2)	0.026 (2)	0.027 (2)	0.0031 (18)	0.0125 (18)	−0.0013 (18)
C30	0.0196 (19)	0.021 (2)	0.0220 (19)	−0.0042 (16)	0.0103 (15)	0.0046 (16)
C31	0.029 (2)	0.023 (2)	0.032 (2)	0.0011 (17)	0.0144 (18)	0.0046 (18)
C32	0.028 (2)	0.026 (2)	0.042 (3)	0.0071 (18)	0.019 (2)	0.015 (2)
C33	0.020 (2)	0.035 (2)	0.039 (3)	0.0008 (18)	0.0069 (18)	0.021 (2)
C34	0.0170 (19)	0.038 (3)	0.025 (2)	−0.0059 (18)	0.0050 (16)	0.0090 (19)
C35	0.0177 (19)	0.022 (2)	0.024 (2)	−0.0038 (15)	0.0083 (16)	0.0059 (16)
C36	0.0165 (18)	0.028 (2)	0.0130 (18)	−0.0071 (16)	0.0037 (14)	0.0002 (16)
C38	0.082 (4)	0.021 (2)	0.025 (2)	−0.004 (2)	−0.006 (2)	−0.0028 (19)
C39	0.023 (2)	0.026 (2)	0.020 (2)	−0.0036 (17)	0.0037 (16)	−0.0083 (17)
C41	0.054 (3)	0.022 (2)	0.026 (2)	−0.004 (2)	−0.001 (2)	−0.0008 (18)
C42	0.032 (3)	0.072 (4)	0.066 (4)	−0.006 (3)	0.018 (3)	−0.048 (3)
N1	0.0143 (16)	0.0217 (17)	0.0293 (19)	0.0022 (13)	0.0052 (14)	0.0059 (14)
N12	0.0147 (15)	0.0190 (16)	0.0220 (17)	−0.0015 (13)	0.0012 (12)	0.0013 (13)
N15	0.0207 (16)	0.0261 (18)	0.0183 (16)	−0.0050 (14)	0.0057 (13)	−0.0072 (14)
N26	0.0175 (16)	0.0219 (18)	0.0143 (15)	0.0006 (13)	0.0040 (12)	−0.0007 (13)
N29	0.0249 (17)	0.0176 (16)	0.0149 (16)	0.0008 (13)	0.0035 (13)	−0.0014 (13)
N40	0.0203 (16)	0.0175 (16)	0.0154 (15)	−0.0047 (13)	0.0038 (12)	−0.0019 (13)
O9	0.0285 (17)	0.0294 (17)	0.053 (2)	−0.0036 (13)	−0.0018 (15)	0.0204 (15)
O23	0.0247 (15)	0.0445 (19)	0.0197 (15)	−0.0152 (13)	0.0070 (12)	−0.0109 (13)
O37	0.0274 (15)	0.0358 (18)	0.0178 (14)	−0.0039 (13)	−0.0018 (12)	−0.0018 (12)
Yb1	0.01452 (8)	0.01806 (9)	0.01624 (9)	−0.00202 (7)	0.00307 (6)	0.00040 (7)

Geometric parameters (Å, º)

C2—C3	1.423 (5)	C25—C28	1.513 (6)
C2—C7	1.414 (5)	C25—N26	1.514 (5)
C2—N1	1.356 (5)	C27—H27A	0.9800
C3—H3	0.9500	C27—H27B	0.9800
C3—C4	1.358 (6)	C27—H27C	0.9800
C4—H4	0.9500	C28—H28A	0.9800
C4—C5	1.388 (7)	C28—H28B	0.9800
C5—H5	0.9500	C28—H28C	0.9800
C5—C6	1.372 (6)	C30—C31	1.419 (6)
C6—H6	0.9500	C30—C35	1.427 (6)
C6—C7	1.414 (5)	C30—N29	1.361 (5)
C7—C8	1.445 (6)	C31—H31	0.9500
C8—N12	1.303 (5)	C31—C32	1.366 (6)
C8—O9	1.362 (5)	C32—H32	0.9500
C10—H10A	0.9900	C32—C33	1.396 (7)
C10—H10B	0.9900	C33—H33	0.9500
C10—C11	1.526 (6)	C33—C34	1.365 (6)
C10—O9	1.439 (5)	C34—H34	0.9500
C11—C13	1.519 (6)	C34—C35	1.423 (6)
C11—C14	1.512 (6)	C35—C36	1.458 (6)
C11—N12	1.511 (5)	C36—N40	1.292 (5)
C13—H13A	0.9800	C36—O37	1.350 (4)
C13—H13B	0.9800	C38—H38A	0.9900
C13—H13C	0.9800	C38—H38B	0.9900
C14—H14A	0.9800	C38—C39	1.517 (6)
C14—H14B	0.9800	C38—O37	1.433 (5)
C14—H14C	0.9800	C39—C41	1.520 (6)
C16—C17	1.429 (5)	C39—C42	1.516 (6)
C16—C21	1.432 (5)	C39—N40	1.495 (5)
C16—N15	1.345 (5)	C41—H41A	0.9800
C17—H17	0.9500	C41—H41B	0.9800
C17—C18	1.364 (6)	C41—H41C	0.9800
C18—H18	0.9500	C42—H42A	0.9800
C18—C19	1.393 (6)	C42—H42B	0.9800
C19—H19	0.9500	C42—H42C	0.9800
C19—C20	1.371 (5)	N1—H1	0.8800
C20—H20	0.9500	N1—Yb1	2.252 (3)
C20—C21	1.406 (5)	N12—Yb1	2.468 (3)
C21—C22	1.455 (5)	N15—H15	0.8800
C22—N26	1.289 (5)	N15—Yb1	2.260 (3)
C22—O23	1.366 (4)	N26—Yb1	2.376 (3)
C24—H24A	0.9900	N29—H29	0.8749
C24—H24B	0.9900	N29—Yb1	2.234 (3)
C24—C25	1.532 (5)	N40—Yb1	2.390 (3)
C24—O23	1.445 (5)	Yb1—H29	2.7484
C25—C27	1.515 (5)
C7—C2—C3	116.4 (4)	H28B—C28—H28C	109.5
N1—C2—C3	121.8 (4)	C31—C30—C35	116.4 (4)
N1—C2—C7	121.8 (3)	N29—C30—C31	121.6 (4)
C2—C3—H3	118.6	N29—C30—C35	122.0 (4)
C4—C3—C2	122.9 (4)	C30—C31—H31	118.6
C4—C3—H3	118.6	C32—C31—C30	122.8 (4)
C3—C4—H4	119.9	C32—C31—H31	118.6
C3—C4—C5	120.3 (4)	C31—C32—H32	119.6
C5—C4—H4	119.9	C31—C32—C33	120.7 (4)
C4—C5—H5	120.4	C33—C32—H32	119.6
C6—C5—C4	119.2 (4)	C32—C33—H33	120.7
C6—C5—H5	120.4	C34—C33—C32	118.7 (4)
C5—C6—H6	119.2	C34—C33—H33	120.7
C5—C6—C7	121.7 (4)	C33—C34—H34	118.8
C7—C6—H6	119.2	C33—C34—C35	122.3 (4)
C2—C7—C8	122.4 (3)	C35—C34—H34	118.8
C6—C7—C2	119.4 (4)	C30—C35—C36	122.6 (4)
C6—C7—C8	118.2 (4)	C34—C35—C30	119.1 (4)
N12—C8—C7	130.5 (4)	C34—C35—C36	118.4 (4)
N12—C8—O9	115.7 (4)	N40—C36—C35	129.4 (4)
O9—C8—C7	113.7 (3)	N40—C36—O37	116.7 (4)
H10A—C10—H10B	109.0	O37—C36—C35	113.9 (3)
C11—C10—H10A	111.0	H38A—C38—H38B	108.7
C11—C10—H10B	111.0	C39—C38—H38A	110.5
O9—C10—H10A	111.0	C39—C38—H38B	110.5
O9—C10—H10B	111.0	O37—C38—H38A	110.5
O9—C10—C11	103.9 (4)	O37—C38—H38B	110.5
C13—C11—C10	111.4 (4)	O37—C38—C39	106.3 (3)
C14—C11—C10	110.1 (4)	C38—C39—C41	111.7 (4)
C14—C11—C13	111.7 (4)	C42—C39—C38	111.8 (4)
N12—C11—C10	101.8 (3)	C42—C39—C41	110.0 (4)
N12—C11—C13	108.3 (3)	N40—C39—C38	102.4 (3)
N12—C11—C14	113.2 (3)	N40—C39—C41	109.0 (3)
C11—C13—H13A	109.5	N40—C39—C42	111.8 (3)
C11—C13—H13B	109.5	C39—C41—H41A	109.5
C11—C13—H13C	109.5	C39—C41—H41B	109.5
H13A—C13—H13B	109.5	C39—C41—H41C	109.5
H13A—C13—H13C	109.5	H41A—C41—H41B	109.5
H13B—C13—H13C	109.5	H41A—C41—H41C	109.5
C11—C14—H14A	109.5	H41B—C41—H41C	109.5
C11—C14—H14B	109.5	C39—C42—H42A	109.5
C11—C14—H14C	109.5	C39—C42—H42B	109.5
H14A—C14—H14B	109.5	C39—C42—H42C	109.5
H14A—C14—H14C	109.5	H42A—C42—H42B	109.5
H14B—C14—H14C	109.5	H42A—C42—H42C	109.5
C17—C16—C21	115.9 (3)	H42B—C42—H42C	109.5
N15—C16—C17	120.4 (4)	C2—N1—H1	110.7
N15—C16—C21	123.7 (3)	C2—N1—Yb1	138.6 (3)
C16—C17—H17	118.7	Yb1—N1—H1	110.7
C18—C17—C16	122.6 (4)	C8—N12—C11	106.4 (3)
C18—C17—H17	118.7	C8—N12—Yb1	127.8 (3)
C17—C18—H18	119.5	C11—N12—Yb1	125.7 (2)
C17—C18—C19	121.0 (4)	C16—N15—H15	112.5
C19—C18—H18	119.5	C16—N15—Yb1	134.9 (3)
C18—C19—H19	120.8	Yb1—N15—H15	112.5
C20—C19—C18	118.4 (4)	C22—N26—C25	107.9 (3)
C20—C19—H19	120.8	C22—N26—Yb1	127.4 (3)
C19—C20—H20	118.7	C25—N26—Yb1	124.2 (2)
C19—C20—C21	122.7 (4)	C30—N29—H29	101.5
C21—C20—H20	118.7	C30—N29—Yb1	134.3 (3)
C16—C21—C22	122.2 (3)	Yb1—N29—H29	117.4
C20—C21—C16	119.3 (3)	C36—N40—C39	107.5 (3)
C20—C21—C22	118.3 (3)	C36—N40—Yb1	127.6 (3)
N26—C22—C21	130.6 (3)	C39—N40—Yb1	123.6 (2)
N26—C22—O23	115.8 (3)	C8—O9—C10	106.4 (3)
O23—C22—C21	113.6 (3)	C22—O23—C24	106.5 (3)
H24A—C24—H24B	108.9	C36—O37—C38	106.4 (3)
C25—C24—H24A	110.8	N1—Yb1—N12	74.72 (11)
C25—C24—H24B	110.8	N1—Yb1—N15	167.59 (12)
O23—C24—H24A	110.8	N1—Yb1—N26	109.02 (11)
O23—C24—H24B	110.8	N1—Yb1—H29	89.3
O23—C24—C25	104.8 (3)	N1—Yb1—N40	86.61 (11)
C27—C25—C24	111.8 (3)	N12—Yb1—H29	147.2
C28—C25—C24	111.6 (4)	N15—Yb1—N12	95.23 (11)
C28—C25—C27	111.0 (3)	N15—Yb1—N26	77.79 (11)
C28—C25—N26	109.6 (3)	N15—Yb1—H29	103.0
N26—C25—C24	101.6 (3)	N15—Yb1—N40	91.10 (11)
N26—C25—C27	110.9 (3)	N26—Yb1—N12	90.47 (10)
C25—C27—H27A	109.5	N26—Yb1—H29	67.5
C25—C27—H27B	109.5	N26—Yb1—N40	153.87 (10)
C25—C27—H27C	109.5	N29—Yb1—N1	89.28 (12)
H27A—C27—H27B	109.5	N29—Yb1—N12	159.71 (11)
H27A—C27—H27C	109.5	N29—Yb1—N15	102.04 (12)
H27B—C27—H27C	109.5	N29—Yb1—N26	82.94 (11)
C25—C28—H28A	109.5	N29—Yb1—H29	16.4
C25—C28—H28B	109.5	N29—Yb1—N40	76.28 (11)
C25—C28—H28C	109.5	N40—Yb1—N12	114.28 (10)
H28A—C28—H28B	109.5	N40—Yb1—H29	92.7
H28A—C28—H28C	109.5
C2—C3—C4—C5	−2.3 (7)	C30—C35—C36—O37	171.8 (3)
C2—C7—C8—N12	8.6 (7)	C31—C30—C35—C34	1.3 (5)
C2—C7—C8—O9	−174.9 (4)	C31—C30—C35—C36	−178.4 (3)
C3—C2—C7—C6	4.7 (5)	C31—C30—N29—Yb1	−152.8 (3)
C3—C2—C7—C8	−172.0 (4)	C31—C32—C33—C34	0.3 (6)
C3—C2—N1—Yb1	152.0 (3)	C32—C33—C34—C35	−2.1 (6)
C3—C4—C5—C6	2.7 (7)	C33—C34—C35—C30	1.2 (6)
C4—C5—C6—C7	0.7 (7)	C33—C34—C35—C36	−179.0 (4)
C5—C6—C7—C2	−4.5 (6)	C34—C35—C36—N40	171.0 (4)
C5—C6—C7—C8	172.4 (4)	C34—C35—C36—O37	−7.9 (5)
C6—C7—C8—N12	−168.2 (4)	C35—C30—C31—C32	−3.2 (6)
C6—C7—C8—O9	8.3 (5)	C35—C30—N29—Yb1	28.5 (5)
C7—C2—C3—C4	−1.5 (6)	C35—C36—N40—C39	−175.0 (4)
C7—C2—N1—Yb1	−27.8 (6)	C35—C36—N40—Yb1	−7.7 (6)
C7—C8—N12—C11	171.3 (4)	C35—C36—O37—C38	−179.2 (4)
C7—C8—N12—Yb1	−7.9 (6)	C38—C39—N40—C36	−7.3 (4)
C7—C8—O9—C10	172.1 (4)	C38—C39—N40—Yb1	−175.2 (3)
C10—C11—N12—C8	17.7 (4)	C39—C38—O37—C36	−6.4 (5)
C10—C11—N12—Yb1	−163.1 (3)	C41—C39—N40—C36	111.1 (4)
C11—C10—O9—C8	21.3 (5)	C41—C39—N40—Yb1	−56.9 (4)
C13—C11—N12—C8	−99.8 (4)	C42—C39—N40—C36	−127.1 (4)
C13—C11—N12—Yb1	79.4 (4)	C42—C39—N40—Yb1	64.9 (4)
C14—C11—N12—C8	135.8 (4)	N1—C2—C3—C4	178.7 (4)
C14—C11—N12—Yb1	−45.0 (5)	N1—C2—C7—C6	−175.5 (4)
C16—C17—C18—C19	−1.1 (6)	N1—C2—C7—C8	7.8 (6)
C16—C21—C22—N26	8.4 (6)	N12—C8—O9—C10	−10.8 (5)
C16—C21—C22—O23	−171.1 (3)	N15—C16—C17—C18	−177.3 (4)
C17—C16—C21—C20	−2.6 (5)	N15—C16—C21—C20	177.2 (4)
C17—C16—C21—C22	173.4 (3)	N15—C16—C21—C22	−6.8 (6)
C17—C16—N15—Yb1	168.1 (3)	N26—C22—O23—C24	−11.2 (5)
C17—C18—C19—C20	−0.4 (6)	N29—C30—C31—C32	178.0 (4)
C18—C19—C20—C21	0.3 (6)	N29—C30—C35—C34	−179.9 (3)
C19—C20—C21—C16	1.3 (6)	N29—C30—C35—C36	0.4 (6)
C19—C20—C21—C22	−174.8 (4)	N40—C36—O37—C38	1.8 (5)
C20—C21—C22—N26	−175.7 (4)	O9—C8—N12—C11	−5.1 (5)
C20—C21—C22—O23	4.9 (5)	O9—C8—N12—Yb1	175.7 (3)
C21—C16—C17—C18	2.6 (6)	O9—C10—C11—C13	91.9 (4)
C21—C16—N15—Yb1	−11.7 (6)	O9—C10—C11—C14	−143.6 (4)
C21—C22—N26—C25	179.8 (4)	O9—C10—C11—N12	−23.3 (5)
C21—C22—N26—Yb1	7.3 (6)	O23—C22—N26—C25	−0.8 (5)
C21—C22—O23—C24	168.3 (3)	O23—C22—N26—Yb1	−173.3 (2)
C24—C25—N26—C22	11.5 (4)	O23—C24—C25—C27	−135.6 (4)
C24—C25—N26—Yb1	−175.7 (3)	O23—C24—C25—C28	99.4 (4)
C25—C24—O23—C22	17.6 (4)	O23—C24—C25—N26	−17.3 (4)
C27—C25—N26—C22	130.5 (3)	O37—C36—N40—C39	3.8 (4)
C27—C25—N26—Yb1	−56.8 (4)	O37—C36—N40—Yb1	171.2 (2)
C28—C25—N26—C22	−106.7 (4)	O37—C38—C39—C41	−108.3 (4)
C28—C25—N26—Yb1	66.1 (4)	O37—C38—C39—C42	128.0 (4)
C30—C31—C32—C33	2.5 (6)	O37—C38—C39—N40	8.2 (5)
C30—C35—C36—N40	−9.3 (6)