(Dimethyl­acetamide)(tetra­phenyl­porphyrinato)zinc(II)

The title compound, [Zn(C₄₄H₂₈N₄)(C₄H₉NO)], represents a five-coordinate zinc-porphyrin complex with N,N'-dimethyl­acetamide as an axial ligand of typical domed geometry. The latter reveals a twofold orientational disorder. The crystal structure is characterized by a layered organization of the porphyrin species. In a given layer, all axial ligands are oriented in the same direction, while neighboring layers are related to each other by crystallographic inversion.

Key indicators

• Single-crystal X-ray study
• T = 110 K
• Mean [sigma](C-C) = 0.002 Å
• Disorder in main residue
• R factor = 0.036
• wR factor = 0.096
• Data-to-parameter ratio = 15.9

checkCIF/PLATON results

No syntax errors found



Alert level C
SHFSU01_ALERT_2_C  The absolute value of parameter shift to su ratio > 0.05
            Absolute value of the parameter shift to su ratio given   0.089
            Additional refinement cycles may be required.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97
PLAT080_ALERT_2_C Maximum Shift/Error ............................       0.09
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) .....         10 Ang.
PLAT142_ALERT_4_C su on b - Axis Small or Missing (x 100000) .....         10 Ang.
PLAT301_ALERT_3_C Main Residue  Disorder .........................       8.00 Perc.
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      38.26 Deg.
              C50' -O49  -C50     1.555   1.555   1.555

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

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

---

Computing details

Data collection: COLLECT (Nonius, 1999); cell refinement: DENZO (Otwinowski & Minor, 1997); data reduction: DENZO; program(s) used to solve structure: SIR97 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996) and Mercury (Macrae et al., 2006); software used to prepare material for publication: SHELXL97.

(Dimethylacetamide)(tetraphenylporphyrinato)zinc(II)

Crystal data

[Zn(C44H28N4)(C4H9NO)]	Z = 2
Mr = 765.20	F(000) = 796
Triclinic, P1	Dx = 1.396 Mg m^−3
a = 10.5914 (1) Å	Mo Kα radiation, λ = 0.71073 Å
b = 11.9472 (1) Å	Cell parameters from 6755 reflections
c = 14.7234 (3) Å	θ = 2.2–28.2°
α = 85.2552 (6)°	µ = 0.72 mm^−1
β = 80.3160 (6)°	T = 110 K
γ = 83.4235 (5)°	Prism, red
V = 1820.60 (4) Å^3	0.35 × 0.25 × 0.20 mm

Data collection

Nonius KappaCCD diffractometer	7524 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.029
Graphite monochromator	θmax = 28.2°, θmin = 2.2°
Detector resolution: 12.8 pixels mm^-1	h = −13→13
φ and ω scans	k = −15→15
20517 measured reflections	l = −18→19
8687 independent reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full with fixed elements per cycle	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.036	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.096	H-atom parameters constrained
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0468P)^2 + 0.9708P] where P = (Fo^2 + 2Fc^2)/3
8687 reflections	(Δ/σ)max = 0.089
548 parameters	Δρmax = 0.43 e Å^−3
0 restraints	Δρmin = −0.63 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn	0.330465 (17)	0.363087 (14)	0.269205 (12)	0.01412 (6)
C1	0.16111 (15)	0.59130 (13)	0.28207 (11)	0.0152 (3)
C2	0.11454 (16)	0.67990 (13)	0.34365 (11)	0.0184 (3)
H2	0.0666	0.7494	0.3293	0.022*
C3	0.15194 (16)	0.64557 (13)	0.42600 (12)	0.0183 (3)
H3	0.1354	0.6866	0.4801	0.022*
C4	0.22199 (15)	0.53456 (13)	0.41600 (11)	0.0148 (3)
C5	0.27585 (15)	0.46903 (13)	0.48692 (11)	0.0151 (3)
C6	0.36170 (15)	0.37004 (13)	0.47273 (11)	0.0155 (3)
C7	0.42164 (16)	0.30316 (14)	0.54368 (11)	0.0182 (3)
H7	0.4028	0.3122	0.6082	0.022*
C8	0.50952 (17)	0.22544 (14)	0.50054 (11)	0.0195 (3)
H8	0.5656	0.1709	0.5290	0.023*
C9	0.50204 (16)	0.24089 (13)	0.40326 (11)	0.0164 (3)
C10	0.58137 (16)	0.17914 (13)	0.33500 (11)	0.0157 (3)
C11	0.57193 (15)	0.18891 (13)	0.24065 (11)	0.0148 (3)
C12	0.66098 (16)	0.13063 (13)	0.17004 (11)	0.0169 (3)
H12	0.7350	0.0807	0.1790	0.020*
C13	0.61850 (16)	0.16094 (13)	0.08861 (11)	0.0166 (3)
H13	0.6567	0.1356	0.0298	0.020*
C14	0.50376 (16)	0.23935 (13)	0.10844 (11)	0.0155 (3)
C15	0.43221 (16)	0.29251 (13)	0.04176 (11)	0.0160 (3)
C16	0.33089 (16)	0.37890 (13)	0.05889 (11)	0.0169 (3)
C17	0.25126 (17)	0.42880 (14)	−0.00783 (12)	0.0195 (3)
H17	0.2552	0.4071	−0.0690	0.023*
C18	0.17010 (17)	0.51228 (14)	0.03360 (12)	0.0194 (3)
H18	0.1063	0.5602	0.0069	0.023*
C19	0.19868 (16)	0.51482 (13)	0.12603 (11)	0.0160 (3)
C20	0.14103 (15)	0.59397 (13)	0.18982 (11)	0.0157 (3)
N21	0.22833 (13)	0.50468 (11)	0.32705 (9)	0.0146 (3)
N22	0.40911 (13)	0.32768 (11)	0.38854 (9)	0.0154 (3)
N23	0.47833 (13)	0.25502 (11)	0.20114 (9)	0.0156 (3)
N24	0.29404 (13)	0.43041 (11)	0.14056 (9)	0.0158 (3)
C25	0.24312 (16)	0.50976 (13)	0.58214 (11)	0.0154 (3)
C26	0.11455 (16)	0.53574 (13)	0.62207 (12)	0.0175 (3)
H26	0.0477	0.5262	0.5885	0.021*
C27	0.08329 (17)	0.57520 (14)	0.71000 (12)	0.0201 (3)
H27	−0.0043	0.5946	0.7354	0.024*
C28	0.18007 (18)	0.58648 (14)	0.76106 (12)	0.0208 (3)
H28	0.1587	0.6115	0.8218	0.025*
C29	0.30795 (17)	0.56083 (14)	0.72249 (12)	0.0205 (3)
H29	0.3743	0.5681	0.7571	0.025*
C30	0.33939 (16)	0.52448 (13)	0.63345 (12)	0.0178 (3)
H30	0.4273	0.5094	0.6070	0.021*
C31	0.69242 (16)	0.10220 (14)	0.36318 (11)	0.0166 (3)
C32	0.69398 (18)	−0.01479 (15)	0.36781 (12)	0.0226 (4)
H32	0.6217	−0.0479	0.3556	0.027*
C33	0.80153 (19)	−0.08372 (15)	0.39037 (13)	0.0271 (4)
H33	0.8022	−0.1635	0.3933	0.033*
C34	0.90710 (18)	−0.03593 (16)	0.40840 (12)	0.0263 (4)
H34	0.9803	−0.0828	0.4235	0.032*
C35	0.90556 (18)	0.08062 (16)	0.40431 (13)	0.0249 (4)
H35	0.9780	0.1135	0.4165	0.030*
C36	0.79871 (17)	0.14954 (15)	0.38247 (12)	0.0207 (3)
H36	0.7979	0.2293	0.3806	0.025*
C37	0.47008 (15)	0.25915 (13)	−0.05559 (11)	0.0164 (3)
C38	0.46532 (16)	0.14839 (14)	−0.07803 (12)	0.0183 (3)
H38	0.4380	0.0932	−0.0308	0.022*
C39	0.50016 (17)	0.11815 (15)	−0.16874 (12)	0.0211 (3)
H39	0.4977	0.0425	−0.1832	0.025*
C40	0.53855 (17)	0.19904 (15)	−0.23825 (12)	0.0217 (3)
H40	0.5609	0.1789	−0.3004	0.026*
C41	0.54425 (17)	0.30902 (15)	−0.21692 (12)	0.0207 (3)
H41	0.5712	0.3640	−0.2644	0.025*
C42	0.51063 (16)	0.33891 (14)	−0.12624 (12)	0.0194 (3)
H42	0.5152	0.4143	−0.1120	0.023*
C43	0.05260 (16)	0.68961 (13)	0.15643 (11)	0.0171 (3)
C44	0.09793 (18)	0.76050 (14)	0.08087 (12)	0.0226 (4)
H44	0.1850	0.7484	0.0517	0.027*
C45	0.0168 (2)	0.84891 (15)	0.04772 (13)	0.0281 (4)
H45	0.0489	0.8972	−0.0034	0.034*
C46	−0.1108 (2)	0.86654 (15)	0.08925 (13)	0.0283 (4)
H46	−0.1665	0.9260	0.0660	0.034*
C47	−0.15661 (18)	0.79718 (16)	0.16464 (13)	0.0251 (4)
H47	−0.2437	0.8098	0.1937	0.030*
C48	−0.07552 (17)	0.70899 (14)	0.19808 (12)	0.0210 (3)
H48	−0.1078	0.6616	0.2498	0.025*
O49	0.18926 (12)	0.24833 (10)	0.29374 (9)	0.0218 (3)
C50	0.1695 (3)	0.1727 (3)	0.2443 (2)	0.0193 (8)	0.502 (4)
C51	0.1061 (4)	0.2021 (3)	0.1583 (3)	0.0287 (9)	0.502 (4)
H51A	0.0223	0.1720	0.1678	0.043*	0.502 (4)
H51B	0.1614	0.1689	0.1049	0.043*	0.502 (4)
H51C	0.0940	0.2843	0.1470	0.043*	0.502 (4)
N52	0.2004 (3)	0.0636 (2)	0.2681 (2)	0.0232 (8)	0.502 (4)
C53	0.1636 (4)	−0.0193 (3)	0.2057 (3)	0.0343 (10)	0.502 (4)
H53A	0.0699	−0.0116	0.2090	0.051*	0.502 (4)
H53B	0.1931	−0.0966	0.2262	0.051*	0.502 (4)
H53C	0.2043	−0.0027	0.1419	0.051*	0.502 (4)
C54	0.2625 (4)	0.0344 (3)	0.3504 (3)	0.0279 (9)	0.502 (4)
H54A	0.3562	0.0304	0.3323	0.042*	0.502 (4)
H54B	0.2386	−0.0390	0.3786	0.042*	0.502 (4)
H54C	0.2341	0.0923	0.3949	0.042*	0.502 (4)
C50'	0.2031 (3)	0.1436 (3)	0.2883 (2)	0.0202 (8)	0.498 (4)
C51'	0.2748 (4)	0.0682 (3)	0.3527 (3)	0.0257 (9)	0.498 (4)
H51D	0.3511	0.0285	0.3175	0.039*	0.498 (4)
H51E	0.2189	0.0130	0.3857	0.039*	0.498 (4)
H51F	0.3013	0.1136	0.3973	0.039*	0.498 (4)
N52'	0.1543 (3)	0.0998 (3)	0.2241 (2)	0.0273 (8)	0.498 (4)
C53'	0.1655 (4)	−0.0291 (3)	0.2227 (3)	0.0293 (9)	0.498 (4)
H53D	0.2066	−0.0633	0.2746	0.044*	0.498 (4)
H53E	0.2175	−0.0524	0.1645	0.044*	0.498 (4)
H53F	0.0794	−0.0540	0.2281	0.044*	0.498 (4)
C54'	0.0853 (4)	0.1738 (4)	0.1615 (3)	0.0365 (10)	0.498 (4)
H54D	0.1067	0.2513	0.1628	0.055*	0.498 (4)
H54E	−0.0075	0.1714	0.1808	0.055*	0.498 (4)
H54F	0.1103	0.1488	0.0987	0.055*	0.498 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn	0.01512 (11)	0.01297 (10)	0.01418 (10)	0.00123 (7)	−0.00358 (7)	−0.00154 (7)
C1	0.0137 (7)	0.0144 (7)	0.0171 (8)	−0.0005 (6)	−0.0024 (6)	−0.0006 (6)
C2	0.0213 (8)	0.0133 (7)	0.0200 (8)	0.0027 (6)	−0.0043 (7)	−0.0020 (6)
C3	0.0225 (9)	0.0150 (7)	0.0176 (8)	0.0019 (6)	−0.0046 (6)	−0.0044 (6)
C4	0.0133 (7)	0.0145 (7)	0.0169 (8)	−0.0009 (6)	−0.0025 (6)	−0.0027 (6)
C5	0.0153 (8)	0.0150 (7)	0.0151 (7)	−0.0017 (6)	−0.0021 (6)	−0.0021 (6)
C6	0.0163 (8)	0.0155 (7)	0.0145 (7)	−0.0010 (6)	−0.0027 (6)	0.0002 (6)
C7	0.0217 (8)	0.0187 (8)	0.0137 (7)	0.0016 (6)	−0.0042 (6)	−0.0004 (6)
C8	0.0248 (9)	0.0175 (8)	0.0153 (8)	0.0030 (6)	−0.0054 (7)	0.0010 (6)
C9	0.0182 (8)	0.0147 (7)	0.0162 (8)	0.0009 (6)	−0.0052 (6)	0.0009 (6)
C10	0.0162 (8)	0.0135 (7)	0.0177 (8)	−0.0003 (6)	−0.0048 (6)	0.0006 (6)
C11	0.0146 (8)	0.0125 (7)	0.0167 (8)	0.0005 (6)	−0.0020 (6)	−0.0016 (6)
C12	0.0157 (8)	0.0165 (7)	0.0176 (8)	0.0023 (6)	−0.0022 (6)	−0.0018 (6)
C13	0.0166 (8)	0.0166 (7)	0.0151 (8)	0.0010 (6)	−0.0002 (6)	−0.0014 (6)
C14	0.0165 (8)	0.0145 (7)	0.0149 (7)	−0.0004 (6)	−0.0017 (6)	−0.0013 (6)
C15	0.0184 (8)	0.0156 (7)	0.0143 (7)	−0.0004 (6)	−0.0032 (6)	−0.0021 (6)
C16	0.0195 (8)	0.0159 (7)	0.0157 (8)	0.0006 (6)	−0.0052 (6)	−0.0020 (6)
C17	0.0229 (9)	0.0210 (8)	0.0148 (8)	0.0035 (6)	−0.0062 (6)	−0.0029 (6)
C18	0.0218 (8)	0.0197 (8)	0.0166 (8)	0.0039 (6)	−0.0074 (6)	−0.0005 (6)
C19	0.0165 (8)	0.0152 (7)	0.0159 (8)	0.0017 (6)	−0.0040 (6)	0.0003 (6)
C20	0.0148 (8)	0.0139 (7)	0.0179 (8)	−0.0005 (6)	−0.0030 (6)	0.0009 (6)
N21	0.0162 (7)	0.0132 (6)	0.0146 (6)	0.0008 (5)	−0.0041 (5)	−0.0016 (5)
N22	0.0166 (7)	0.0144 (6)	0.0150 (6)	0.0014 (5)	−0.0034 (5)	−0.0021 (5)
N23	0.0160 (7)	0.0156 (6)	0.0145 (6)	0.0024 (5)	−0.0035 (5)	−0.0009 (5)
N24	0.0168 (7)	0.0155 (6)	0.0145 (6)	0.0025 (5)	−0.0033 (5)	−0.0014 (5)
C25	0.0180 (8)	0.0125 (7)	0.0156 (8)	−0.0015 (6)	−0.0020 (6)	−0.0006 (6)
C26	0.0162 (8)	0.0165 (7)	0.0196 (8)	−0.0019 (6)	−0.0028 (6)	−0.0011 (6)
C27	0.0209 (9)	0.0175 (8)	0.0199 (8)	−0.0013 (6)	0.0023 (7)	−0.0015 (6)
C28	0.0286 (9)	0.0184 (8)	0.0147 (8)	−0.0022 (7)	−0.0012 (7)	−0.0024 (6)
C29	0.0249 (9)	0.0182 (8)	0.0198 (8)	−0.0022 (6)	−0.0084 (7)	−0.0004 (6)
C30	0.0177 (8)	0.0169 (7)	0.0189 (8)	−0.0002 (6)	−0.0037 (6)	−0.0012 (6)
C31	0.0180 (8)	0.0183 (8)	0.0123 (7)	0.0037 (6)	−0.0030 (6)	−0.0002 (6)
C32	0.0244 (9)	0.0198 (8)	0.0242 (9)	0.0026 (7)	−0.0094 (7)	−0.0017 (7)
C33	0.0343 (11)	0.0194 (8)	0.0271 (10)	0.0091 (7)	−0.0109 (8)	−0.0031 (7)
C34	0.0235 (9)	0.0333 (10)	0.0199 (9)	0.0120 (7)	−0.0067 (7)	−0.0024 (7)
C35	0.0194 (9)	0.0347 (10)	0.0206 (9)	0.0025 (7)	−0.0057 (7)	−0.0045 (7)
C36	0.0228 (9)	0.0219 (8)	0.0174 (8)	−0.0004 (6)	−0.0051 (7)	−0.0001 (6)
C37	0.0145 (8)	0.0181 (8)	0.0163 (8)	0.0023 (6)	−0.0040 (6)	−0.0019 (6)
C38	0.0182 (8)	0.0176 (8)	0.0188 (8)	−0.0003 (6)	−0.0028 (6)	−0.0013 (6)
C39	0.0213 (9)	0.0204 (8)	0.0220 (9)	0.0002 (6)	−0.0038 (7)	−0.0059 (7)
C40	0.0205 (9)	0.0294 (9)	0.0146 (8)	0.0028 (7)	−0.0034 (6)	−0.0045 (7)
C41	0.0191 (8)	0.0239 (8)	0.0182 (8)	−0.0008 (6)	−0.0028 (6)	0.0022 (7)
C42	0.0207 (8)	0.0175 (8)	0.0201 (8)	−0.0004 (6)	−0.0046 (7)	−0.0012 (6)
C43	0.0190 (8)	0.0148 (7)	0.0173 (8)	0.0027 (6)	−0.0053 (6)	−0.0018 (6)
C44	0.0241 (9)	0.0192 (8)	0.0228 (9)	0.0025 (7)	−0.0026 (7)	0.0003 (7)
C45	0.0379 (11)	0.0202 (9)	0.0235 (9)	0.0038 (7)	−0.0055 (8)	0.0057 (7)
C46	0.0369 (11)	0.0208 (9)	0.0264 (9)	0.0125 (7)	−0.0131 (8)	−0.0014 (7)
C47	0.0221 (9)	0.0282 (9)	0.0240 (9)	0.0093 (7)	−0.0068 (7)	−0.0056 (7)
C48	0.0229 (9)	0.0206 (8)	0.0183 (8)	0.0030 (6)	−0.0040 (7)	−0.0008 (6)
O49	0.0205 (6)	0.0196 (6)	0.0260 (6)	−0.0048 (5)	−0.0018 (5)	−0.0046 (5)
C50	0.0171 (17)	0.0206 (16)	0.0198 (17)	−0.0066 (12)	0.0025 (13)	−0.0045 (13)
C51	0.031 (2)	0.029 (2)	0.028 (2)	−0.0059 (15)	−0.0064 (16)	−0.0035 (15)
N52	0.0222 (16)	0.0163 (14)	0.0313 (17)	−0.0011 (11)	−0.0039 (13)	−0.0053 (12)
C53	0.037 (2)	0.028 (2)	0.041 (2)	−0.0091 (16)	−0.0048 (18)	−0.0169 (17)
C54	0.030 (2)	0.0213 (18)	0.031 (2)	0.0038 (14)	−0.0071 (16)	0.0016 (15)
C50'	0.0173 (17)	0.0223 (17)	0.0200 (17)	−0.0044 (12)	0.0013 (13)	−0.0014 (13)
C51'	0.0241 (19)	0.0193 (17)	0.033 (2)	−0.0019 (13)	−0.0048 (15)	0.0018 (14)
N52'	0.0249 (17)	0.0257 (16)	0.0329 (18)	−0.0025 (12)	−0.0043 (13)	−0.0127 (13)
C53'	0.039 (2)	0.0179 (17)	0.032 (2)	−0.0034 (15)	−0.0024 (17)	−0.0117 (15)
C54'	0.038 (2)	0.046 (3)	0.027 (2)	−0.0057 (19)	−0.0105 (18)	−0.0006 (18)

Geometric parameters (Å, º)

Zn—N22	2.0612 (14)	C32—H32	0.9500
Zn—N21	2.0656 (13)	C33—C34	1.385 (3)
Zn—N24	2.0751 (13)	C33—H33	0.9500
Zn—N23	2.0849 (14)	C34—C35	1.387 (3)
Zn—O49	2.1102 (12)	C34—H34	0.9500
C1—N21	1.376 (2)	C35—C36	1.388 (2)
C1—C20	1.407 (2)	C35—H35	0.9500
C1—C2	1.440 (2)	C36—H36	0.9500
C2—C3	1.355 (2)	C37—C42	1.398 (2)
C2—H2	0.9500	C37—C38	1.399 (2)
C3—C4	1.450 (2)	C38—C39	1.391 (2)
C3—H3	0.9500	C38—H38	0.9500
C4—N21	1.375 (2)	C39—C40	1.390 (2)
C4—C5	1.411 (2)	C39—H39	0.9500
C5—C6	1.414 (2)	C40—C41	1.386 (3)
C5—C25	1.494 (2)	C40—H40	0.9500
C6—N22	1.372 (2)	C41—C42	1.388 (2)
C6—C7	1.450 (2)	C41—H41	0.9500
C7—C8	1.354 (2)	C42—H42	0.9500
C7—H7	0.9500	C43—C48	1.394 (2)
C8—C9	1.443 (2)	C43—C44	1.394 (2)
C8—H8	0.9500	C44—C45	1.393 (2)
C9—N22	1.375 (2)	C44—H44	0.9500
C9—C10	1.399 (2)	C45—C46	1.386 (3)
C10—C11	1.404 (2)	C45—H45	0.9500
C10—C31	1.501 (2)	C46—C47	1.383 (3)
C11—N23	1.372 (2)	C46—H46	0.9500
C11—C12	1.447 (2)	C47—C48	1.393 (2)
C12—C13	1.358 (2)	C47—H47	0.9500
C12—H12	0.9500	C48—H48	0.9500
C13—C14	1.451 (2)	O49—C50'	1.251 (3)
C13—H13	0.9500	O49—C50	1.262 (4)
C14—N23	1.370 (2)	C50—N52	1.339 (4)
C14—C15	1.407 (2)	C50—C51	1.529 (5)
C15—C16	1.407 (2)	C51—H51A	0.9800
C15—C37	1.496 (2)	C51—H51B	0.9800
C16—N24	1.373 (2)	C51—H51C	0.9800
C16—C17	1.449 (2)	N52—C54	1.471 (5)
C17—C18	1.354 (2)	N52—C53	1.529 (5)
C17—H17	0.9500	C53—H53A	0.9800
C18—C19	1.446 (2)	C53—H53B	0.9800
C18—H18	0.9500	C53—H53C	0.9800
C19—N24	1.374 (2)	C54—H54A	0.9800
C19—C20	1.404 (2)	C54—H54B	0.9800
C20—C43	1.497 (2)	C54—H54C	0.9800
C25—C26	1.400 (2)	C50'—N52'	1.320 (5)
C25—C30	1.401 (2)	C50'—C51'	1.494 (5)
C26—C27	1.389 (2)	C51'—H51D	0.9800
C26—H26	0.9500	C51'—H51E	0.9800
C27—C28	1.393 (3)	C51'—H51F	0.9800
C27—H27	0.9500	N52'—C54'	1.452 (5)
C28—C29	1.388 (3)	N52'—C53'	1.533 (5)
C28—H28	0.9500	C53'—H53D	0.9800
C29—C30	1.390 (2)	C53'—H53E	0.9800
C29—H29	0.9500	C53'—H53F	0.9800
C30—H30	0.9500	C54'—H54D	0.9800
C31—C32	1.392 (2)	C54'—H54E	0.9800
C31—C36	1.396 (2)	C54'—H54F	0.9800
C32—C33	1.398 (2)
N22—Zn—N21	88.53 (5)	C28—C29—C30	120.28 (16)
N22—Zn—N24	163.00 (6)	C28—C29—H29	119.9
N21—Zn—N24	89.05 (5)	C30—C29—H29	119.9
N22—Zn—N23	89.19 (5)	C29—C30—C25	120.89 (16)
N21—Zn—N23	161.88 (5)	C29—C30—H30	119.6
N24—Zn—N23	87.90 (5)	C25—C30—H30	119.6
N22—Zn—O49	99.16 (5)	C32—C31—C36	119.19 (15)
N21—Zn—O49	101.11 (5)	C32—C31—C10	121.88 (15)
N24—Zn—O49	97.81 (5)	C36—C31—C10	118.90 (14)
N23—Zn—O49	97.01 (5)	C31—C32—C33	120.23 (17)
N21—C1—C20	125.52 (14)	C31—C32—H32	119.9
N21—C1—C2	109.68 (14)	C33—C32—H32	119.9
C20—C1—C2	124.81 (14)	C34—C33—C32	120.14 (17)
C3—C2—C1	107.17 (14)	C34—C33—H33	119.9
C3—C2—H2	126.4	C32—C33—H33	119.9
C1—C2—H2	126.4	C33—C34—C35	119.77 (16)
C2—C3—C4	107.10 (14)	C33—C34—H34	120.1
C2—C3—H3	126.5	C35—C34—H34	120.1
C4—C3—H3	126.5	C34—C35—C36	120.37 (17)
N21—C4—C5	125.96 (14)	C34—C35—H35	119.8
N21—C4—C3	109.30 (13)	C36—C35—H35	119.8
C5—C4—C3	124.74 (15)	C35—C36—C31	120.30 (16)
C4—C5—C6	124.09 (15)	C35—C36—H36	119.8
C4—C5—C25	117.48 (14)	C31—C36—H36	119.8
C6—C5—C25	118.39 (14)	C42—C37—C38	118.63 (15)
N22—C6—C5	125.14 (14)	C42—C37—C15	120.30 (14)
N22—C6—C7	109.40 (14)	C38—C37—C15	121.07 (14)
C5—C6—C7	125.28 (15)	C39—C38—C37	120.73 (15)
C8—C7—C6	107.01 (14)	C39—C38—H38	119.6
C8—C7—H7	126.5	C37—C38—H38	119.6
C6—C7—H7	126.5	C40—C39—C38	119.80 (16)
C7—C8—C9	107.19 (14)	C40—C39—H39	120.1
C7—C8—H8	126.4	C38—C39—H39	120.1
C9—C8—H8	126.4	C41—C40—C39	120.08 (16)
N22—C9—C10	125.91 (15)	C41—C40—H40	120.0
N22—C9—C8	109.53 (14)	C39—C40—H40	120.0
C10—C9—C8	124.53 (15)	C40—C41—C42	120.10 (16)
C9—C10—C11	125.54 (15)	C40—C41—H41	119.9
C9—C10—C31	117.58 (14)	C42—C41—H41	119.9
C11—C10—C31	116.71 (14)	C41—C42—C37	120.66 (15)
N23—C11—C10	125.62 (15)	C41—C42—H42	119.7
N23—C11—C12	109.69 (14)	C37—C42—H42	119.7
C10—C11—C12	124.69 (15)	C48—C43—C44	118.65 (15)
C13—C12—C11	106.91 (14)	C48—C43—C20	121.68 (15)
C13—C12—H12	126.5	C44—C43—C20	119.66 (15)
C11—C12—H12	126.5	C45—C44—C43	120.63 (17)
C12—C13—C14	107.00 (14)	C45—C44—H44	119.7
C12—C13—H13	126.5	C43—C44—H44	119.7
C14—C13—H13	126.5	C46—C45—C44	120.11 (17)
N23—C14—C15	125.74 (15)	C46—C45—H45	119.9
N23—C14—C13	109.52 (14)	C44—C45—H45	119.9
C15—C14—C13	124.72 (15)	C47—C46—C45	119.76 (16)
C14—C15—C16	124.75 (15)	C47—C46—H46	120.1
C14—C15—C37	117.98 (14)	C45—C46—H46	120.1
C16—C15—C37	117.20 (14)	C46—C47—C48	120.23 (17)
N24—C16—C15	125.34 (15)	C46—C47—H47	119.9
N24—C16—C17	109.62 (14)	C48—C47—H47	119.9
C15—C16—C17	125.03 (15)	C47—C48—C43	120.62 (16)
C18—C17—C16	106.89 (15)	C47—C48—H48	119.7
C18—C17—H17	126.6	C43—C48—H48	119.7
C16—C17—H17	126.6	C50'—O49—C50	38.26 (17)
C17—C18—C19	107.22 (14)	C50'—O49—Zn	128.97 (15)
C17—C18—H18	126.4	C50—O49—Zn	129.72 (17)
C19—C18—H18	126.4	O49—C50—N52	120.2 (3)
N24—C19—C20	125.27 (15)	O49—C50—C51	121.4 (3)
N24—C19—C18	109.52 (14)	N52—C50—C51	118.3 (3)
C20—C19—C18	125.17 (15)	C50—N52—C54	118.8 (3)
C19—C20—C1	125.21 (15)	C50—N52—C53	114.8 (3)
C19—C20—C43	117.25 (14)	C54—N52—C53	126.4 (3)
C1—C20—C43	117.54 (14)	O49—C50'—N52'	119.2 (3)
C4—N21—C1	106.72 (13)	O49—C50'—C51'	120.9 (3)
C4—N21—Zn	126.66 (10)	N52'—C50'—C51'	120.0 (3)
C1—N21—Zn	126.47 (11)	C50'—C51'—H51D	109.5
C6—N22—C9	106.76 (13)	C50'—C51'—H51E	109.5
C6—N22—Zn	126.30 (11)	H51D—C51'—H51E	109.5
C9—N22—Zn	125.74 (11)	C50'—C51'—H51F	109.5
C14—N23—C11	106.87 (13)	H51D—C51'—H51F	109.5
C14—N23—Zn	126.87 (11)	H51E—C51'—H51F	109.5
C11—N23—Zn	126.21 (11)	C50'—N52'—C54'	119.5 (3)
C16—N24—C19	106.65 (13)	C50'—N52'—C53'	118.1 (3)
C16—N24—Zn	125.75 (10)	C54'—N52'—C53'	122.3 (3)
C19—N24—Zn	124.93 (11)	N52'—C53'—H53D	109.4
C26—C25—C30	118.14 (15)	N52'—C53'—H53E	109.5
C26—C25—C5	120.54 (15)	H53D—C53'—H53E	109.5
C30—C25—C5	121.32 (15)	N52'—C53'—H53F	109.5
C27—C26—C25	120.94 (16)	H53D—C53'—H53F	109.5
C27—C26—H26	119.5	H53E—C53'—H53F	109.5
C25—C26—H26	119.5	N52'—C54'—H54D	109.5
C26—C27—C28	120.17 (16)	N52'—C54'—H54E	109.5
C26—C27—H27	119.9	H54D—C54'—H54E	109.5
C28—C27—H27	119.9	N52'—C54'—H54F	109.5
C29—C28—C27	119.53 (16)	H54D—C54'—H54F	109.5
C29—C28—H28	120.2	H54E—C54'—H54F	109.5
C27—C28—H28	120.2