Diacetonitrileheptakis[μ-3,5-bis­(1,1-dimethyl­eth­yl)-2-hydroxy­benzoato-κ²O,O′]trizinc(II)

The title compound, [Zn₃(C₁₅H₂₁O₃)₆(C₂H₃N)₂], has a center of symmetry and contains one six-coordinate Zn atom located at the center of the molecule and two four-coordinate Zn atoms at the periphery. Each 3,5-bis­(1,1-dimethyl­eth­yl)-2-hydroxy­benzoate anion serves as a bridging ligand between the central and peripheral Zn atoms. An acetonitrile mol­ecule is coordinated to each peripheral Zn atom.

Key indicators

• Single-crystal X-ray study
• T = 93 K
• Mean [sigma](C-C) = 0.011 Å
• Disorder in main residue
• R factor = 0.064
• wR factor = 0.164
• Data-to-parameter ratio = 18.6

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) .......         12

Author Response: Atom O9, as well as atoms C28/C29/C30, C38/C39/C40/C41 and C42/C43/C44/C45 in the tert-butyl groups are disordered. Therefore, these twelve atoms are refined isotropically.

PLAT312_ALERT_2_A Strange C-O-H Geometry (C-O .LT. 1.25 Ang) .....        O9'

Author Response: O9 atoms is disordered. Therefore, the O9'-C36 distance appears rather unreliable.

Alert level B
PLAT326_ALERT_2_B Check for Possibly Missing H on sp3? Carbon ....      <C38'

Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         43 Perc.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97
PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms .....         22
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.31 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.04 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O2
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Zn1
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C8
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C12
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C23
PLAT301_ALERT_3_C Main Residue  Disorder .........................      17.00 Perc.
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         11
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C34    -   C35    ...       1.36 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C35    -   C36    ...       1.39 Ang.
PLAT412_ALERT_2_C Short Intra XH3 .. XHn     H34    ..  H(44'C  ..       1.80 Ang.
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      39.00 A   3  
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........       H9'O
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         28

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

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

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Computing details

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: TEXSAN (Molecular Structure Corporation, 2001); program(s) used to solve structure: SHELXS86 (Sheldrick, 1985); program(s) used to refine structure: TEXSAN; molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: TEXSAN.

(I)

Crystal data

[Zn3(C15H21O3)6(C2H3N)2]	F(000) = 1888.0
Mr = 1774.19	Dx = 1.193 Mg m^−3
Monoclinic, P21/c	Cu Kα radiation, λ = 1.5418 Å
Hall symbol: -P 2ybc	Cell parameters from 29412 reflections
a = 17.518 (3) Å	θ = 3.0–68.3°
b = 16.667 (3) Å	µ = 1.35 mm^−1
c = 18.414 (3) Å	T = 93 K
β = 113.25 (1)°	Block, colorless
V = 4939.8 (15) Å^3	0.20 × 0.15 × 0.15 mm
Z = 2

Data collection

Rigaku R-AXIS RAPID imaging-plate diffractometer	3745 reflections with F^2 > 2σ(F^2)
Detector resolution: 10.00 pixels mm^-1	Rint = 0.083
48 frames, Δ ω = 15° scans	θmax = 68.3°
Absorption correction: multi-scan (Higashi, 1995)	h = −21→21
Tmin = 0.788, Tmax = 0.817	k = −20→20
39583 measured reflections	l = −22→20
8775 independent reflections

Refinement

Refinement on F^2	H-atom parameters not refined
R[F^2 > 2σ(F^2)] = 0.064	w = 1/[σ^2(Fo^2) + {0.05[Max(Fo^2,0) + 2Fc^2]/3}^2]
wR(F^2) = 0.164	(Δ/σ)max = 0.002
S = 1.03	Δρmax = 1.73 e Å^−3
8775 reflections	Δρmin = −0.99 e Å^−3
471 parameters

Special details

Refinement. Refinement using reflections with F² > -10.0 σ(F²). The weighted R-factor (wR) and goodness of fit (S) are based on F². R-factor (gt) are based on F. The threshold expression of F² > 2 σ(F²) is used only for calculating R-factor (gt).

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1	0.5000	0.0000	0.5000	0.0347 (4)
Zn2	0.45776 (5)	−0.08484 (5)	0.31322 (5)	0.0376 (3)
O1	0.3378 (2)	−0.0646 (2)	0.2791 (2)	0.038 (1)
O2	0.3942 (2)	−0.0067 (3)	0.3957 (2)	0.058 (2)
O3	0.1837 (2)	−0.0574 (3)	0.1989 (2)	0.053 (2)
O4	0.4750 (3)	0.1199 (2)	0.4951 (2)	0.048 (1)
O5	0.4799 (2)	0.1656 (2)	0.6123 (2)	0.040 (1)
O6	0.3780 (3)	0.1842 (3)	0.3681 (3)	0.064 (2)
O7	0.5799 (2)	0.0295 (3)	0.4431 (2)	0.047 (1)
O8	0.5289 (2)	0.0041 (2)	0.3136 (2)	0.041 (1)
O9	0.7014 (4)	0.1281 (4)	0.4972 (4)	0.046 (2)*	0.62
O9'	0.5990 (6)	0.0770 (6)	0.2343 (6)	0.039 (3)*	0.38
N1	0.4484 (3)	−0.1465 (3)	0.2123 (3)	0.046 (2)
C1	0.2471 (3)	0.0017 (4)	0.3282 (4)	0.036 (2)
C2	0.1770 (4)	−0.0166 (4)	0.2602 (4)	0.041 (2)
C3	0.0983 (4)	0.0084 (4)	0.2544 (4)	0.044 (2)
C4	0.0941 (4)	0.0497 (4)	0.3176 (4)	0.050 (2)
C5	0.1628 (4)	0.0673 (4)	0.3870 (4)	0.047 (2)
C6	0.2392 (4)	0.0426 (4)	0.3919 (4)	0.042 (2)
C7	0.3310 (4)	−0.0240 (4)	0.3363 (4)	0.042 (2)
C8	0.0203 (4)	−0.0084 (5)	0.1808 (4)	0.060 (3)
C9	0.0259 (4)	0.0287 (6)	0.1078 (5)	0.100 (3)
C10	0.0058 (4)	−0.0987 (5)	0.1698 (5)	0.094 (3)
C11	−0.0593 (4)	0.0268 (5)	0.1861 (5)	0.078 (3)
C12	0.1490 (4)	0.1121 (5)	0.4540 (4)	0.059 (3)
C13	0.0875 (5)	0.0686 (5)	0.4785 (5)	0.090 (4)
C14	0.1170 (5)	0.1947 (5)	0.4266 (5)	0.089 (4)
C15	0.2297 (5)	0.1196 (6)	0.5269 (5)	0.119 (4)
C16	0.3996 (4)	0.2361 (4)	0.4972 (4)	0.039 (2)
C17	0.3613 (4)	0.2404 (4)	0.4148 (4)	0.042 (2)
C18	0.3064 (4)	0.3033 (4)	0.3774 (4)	0.046 (2)
C19	0.2902 (4)	0.3605 (4)	0.4263 (4)	0.046 (2)
C20	0.3271 (4)	0.3576 (4)	0.5085 (4)	0.041 (2)
C21	0.3818 (4)	0.2936 (4)	0.5438 (4)	0.041 (2)
C22	0.4550 (4)	0.1695 (4)	0.5375 (4)	0.039 (2)
C23	0.2644 (4)	0.3087 (4)	0.2868 (4)	0.052 (2)
C24	0.3319 (5)	0.3198 (5)	0.2530 (4)	0.085 (3)
C25	0.2124 (5)	0.2337 (5)	0.2513 (4)	0.083 (3)
C26	0.2063 (5)	0.3820 (5)	0.2586 (4)	0.086 (3)
C27	0.3045 (4)	0.4207 (4)	0.5587 (4)	0.052 (2)
C28	0.3215 (5)	0.5042 (5)	0.5345 (5)	0.0666*	0.75
C28'	0.377 (1)	0.476 (2)	0.600 (2)	0.0679*	0.25
C29	0.3574 (5)	0.4083 (5)	0.6486 (4)	0.0666*	0.75
C29'	0.276 (2)	0.382 (1)	0.622 (1)	0.0679*	0.25
C30	0.2125 (4)	0.4112 (5)	0.5433 (5)	0.0666*	0.75
C30'	0.227 (1)	0.475 (2)	0.505 (1)	0.0679*	0.25
C31	0.6451 (4)	0.0912 (4)	0.3656 (4)	0.042 (2)
C32	0.7055 (4)	0.1272 (4)	0.4316 (5)	0.064 (3)
C33	0.7679 (5)	0.1742 (5)	0.4237 (6)	0.082 (3)
C34	0.7623 (6)	0.1834 (5)	0.3458 (7)	0.090 (4)
C35	0.7039 (6)	0.1497 (5)	0.2797 (6)	0.075 (4)
C36	0.6432 (5)	0.1023 (4)	0.2896 (4)	0.052 (3)
C37	0.5813 (4)	0.0381 (4)	0.3759 (4)	0.040 (2)
C38	0.8312 (4)	0.2239 (4)	0.4785 (4)	0.0615*	0.62
C38'	0.8435 (6)	0.2004 (6)	0.5188 (6)	0.0611*	0.38
C39	0.8790 (6)	0.1636 (5)	0.5441 (5)	0.0615*	0.62
C39'	0.9294 (8)	0.1812 (9)	0.5186 (9)	0.0611*	0.38
C40	0.7905 (6)	0.2879 (5)	0.5118 (6)	0.0615*	0.62
C40'	0.8379 (9)	0.1658 (8)	0.5941 (8)	0.0611*	0.38
C41	0.8917 (6)	0.2644 (5)	0.4479 (6)	0.0615*	0.62
C41'	0.8313 (10)	0.2919 (7)	0.5169 (10)	0.0611*	0.38
C42	0.6907 (4)	0.1552 (4)	0.1842 (3)	0.0545*	0.62
C42'	0.7254 (6)	0.1782 (6)	0.2136 (5)	0.0492*	0.38
C43	0.6769 (5)	0.2446 (3)	0.1618 (7)	0.0545*	0.62
C43'	0.6463 (6)	0.2238 (8)	0.1613 (10)	0.0492*	0.38
C44	0.6208 (4)	0.1052 (5)	0.1232 (5)	0.0545*	0.62
C44'	0.8018 (6)	0.2321 (7)	0.2303 (8)	0.0492*	0.38
C45	0.7751 (4)	0.1282 (5)	0.1850 (6)	0.0545*	0.62
C45'	0.7338 (8)	0.1016 (6)	0.1707 (9)	0.0492*	0.38
C46	0.4434 (4)	−0.1799 (4)	0.1576 (4)	0.045 (2)
C47	0.4403 (5)	−0.2245 (5)	0.0879 (4)	0.074 (3)
H3O	0.2366	−0.0746	0.2021	0.0639*
H4	0.0411	0.0673	0.3138	0.0597*
H6	0.2871	0.0531	0.4385	0.0506*
H6O	0.4149	0.1411	0.3919	0.0773*
H9a	−0.0231	0.0164	0.0629	0.1205*
H9b	0.0314	0.0852	0.1143	0.1205*
H9c	0.0728	0.0076	0.1007	0.1205*
H9O	0.6603	0.0973	0.5061	0.0554*	0.62
H9'O	0.5550	0.0437	0.2345	0.0469*	0.38
H10a	0.0521	−0.1232	0.1640	0.1125*
H10b	−0.0430	−0.1086	0.1239	0.1125*
H10c	−0.0006	−0.1205	0.2148	0.1125*
H11a	−0.1061	0.0144	0.1391	0.0932*
H11b	−0.0667	0.0042	0.2302	0.0932*
H11c	−0.0539	0.0834	0.1922	0.0932*
H13a	0.1085	0.0168	0.4977	0.1076*
H13b	0.0361	0.0634	0.4343	0.1076*
H13c	0.0793	0.0981	0.5190	0.1076*
H14a	0.0655	0.1911	0.3823	0.1073*
H14b	0.1093	0.2227	0.4681	0.1073*
H14c	0.1560	0.2227	0.4119	0.1073*
H15a	0.2197	0.1481	0.5670	0.1426*
H15b	0.2503	0.0676	0.5457	0.1426*
H15c	0.2695	0.1478	0.5136	0.1426*
H19	0.2524	0.4028	0.4019	0.0548*
H21	0.4068	0.2894	0.5997	0.0489*
H24a	0.3062	0.3232	0.1970	0.1019*
H24b	0.3620	0.3678	0.2736	0.1019*
H24c	0.3688	0.2754	0.2678	0.1019*
H25a	0.2468	0.1875	0.2667	0.0993*
H25b	0.1890	0.2378	0.1953	0.0993*
H25c	0.1691	0.2294	0.2698	0.0993*
H26a	0.1623	0.3771	0.2763	0.1027*
H26b	0.2368	0.4296	0.2797	0.1027*
H26c	0.1839	0.3844	0.2025	0.1027*
H28a	0.3785	0.5086	0.5433	0.0799*	0.75
H28b	0.2882	0.5126	0.4801	0.0799*	0.75
H28c	0.3082	0.5435	0.5651	0.0799*	0.75
H28'a	0.4213	0.4459	0.6378	0.0815*	0.25
H28'b	0.3951	0.4989	0.5626	0.0815*	0.25
H28'c	0.3605	0.5170	0.6265	0.0815*	0.25
H29a	0.3468	0.3566	0.6640	0.0799*	0.75
H29b	0.4147	0.4130	0.6585	0.0799*	0.75
H29c	0.3430	0.4480	0.6780	0.0799*	0.75
H29'a	0.2590	0.4238	0.6485	0.0815*	0.25
H29'b	0.2300	0.3473	0.5969	0.0815*	0.25
H29'c	0.3203	0.3531	0.6599	0.0815*	0.25
H30a	0.1976	0.4498	0.5734	0.0799*	0.75
H30b	0.1797	0.4191	0.4887	0.0799*	0.75
H30c	0.2030	0.3588	0.5584	0.0799*	0.75
H30'a	0.2139	0.5117	0.5379	0.0815*	0.25
H30'b	0.2416	0.5042	0.4680	0.0815*	0.25
H30'c	0.1808	0.4418	0.4780	0.0815*	0.25
H32	0.7043	0.1197	0.4822	0.0772*	0.38
H34	0.8030	0.2162	0.3385	0.1078*
H36	0.6010	0.0778	0.2453	0.0620*	0.62
H39a	0.8423	0.1411	0.5653	0.0738*	0.62
H39b	0.9010	0.1221	0.5227	0.0738*	0.62
H39c	0.9231	0.1905	0.5848	0.0738*	0.62
H39'a	0.9368	0.1247	0.5194	0.0733*	0.38
H39'b	0.9329	0.2028	0.4723	0.0733*	0.38
H39'c	0.9715	0.2042	0.5640	0.0733*	0.38
H40a	0.8324	0.3208	0.5484	0.0738*	0.62
H40b	0.7543	0.3202	0.4698	0.0738*	0.62
H40c	0.7598	0.2624	0.5377	0.0738*	0.62
H40'a	0.7850	0.1778	0.5942	0.0733*	0.38
H40'b	0.8453	0.1092	0.5951	0.0733*	0.38
H40'c	0.8801	0.1889	0.6393	0.0733*	0.38
H41a	0.9338	0.2916	0.4903	0.0738*	0.62
H41b	0.9163	0.2249	0.4269	0.0738*	0.62
H41c	0.8622	0.3019	0.4077	0.0738*	0.62
H41'a	0.8735	0.3153	0.5619	0.0733*	0.38
H41'b	0.8343	0.3131	0.4702	0.0733*	0.38
H41'c	0.7784	0.3037	0.5174	0.0733*	0.38
H43a	0.7199	0.2755	0.1997	0.0654*	0.62
H43b	0.6777	0.2524	0.1110	0.0654*	0.62
H43c	0.6247	0.2611	0.1610	0.0654*	0.62
H43'a	0.6364	0.2664	0.1908	0.0591*	0.38
H43'b	0.6534	0.2452	0.1166	0.0591*	0.38
H43'c	0.6003	0.1881	0.1443	0.0591*	0.38
H44a	0.5687	0.1221	0.1226	0.0654*	0.62
H44b	0.6214	0.1126	0.0723	0.0654*	0.62
H44c	0.6291	0.0500	0.1372	0.0654*	0.62
H44'a	0.8506	0.2040	0.2626	0.0591*	0.38
H44'b	0.8055	0.2463	0.1818	0.0591*	0.38
H44'c	0.7965	0.2794	0.2568	0.0591*	0.38
H45a	0.7836	0.0730	0.1988	0.0654*	0.62
H45b	0.7756	0.1359	0.1341	0.0654*	0.62
H45c	0.8182	0.1591	0.2227	0.0654*	0.62
H45'a	0.6826	0.0732	0.1518	0.0591*	0.38
H45'b	0.7477	0.1157	0.1274	0.0591*	0.38
H45'c	0.7763	0.0686	0.2064	0.0591*	0.38
H47a	0.4889	−0.2134	0.0786	0.0887*
H47b	0.3926	−0.2086	0.0432	0.0887*
H47c	0.4374	−0.2804	0.0967	0.0887*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0279 (6)	0.0462 (8)	0.0331 (7)	0.0024 (6)	0.0155 (6)	0.0003 (6)
Zn2	0.0328 (5)	0.0472 (6)	0.0355 (5)	0.0064 (5)	0.0163 (4)	0.0015 (5)
O1	0.030 (2)	0.039 (3)	0.048 (3)	0.005 (2)	0.018 (2)	−0.000 (2)
O2	0.026 (2)	0.108 (4)	0.032 (3)	−0.003 (3)	0.003 (2)	−0.004 (3)
O3	0.043 (3)	0.065 (3)	0.048 (3)	−0.002 (2)	0.013 (2)	−0.021 (3)
O4	0.062 (3)	0.044 (3)	0.041 (3)	0.019 (2)	0.024 (3)	0.005 (2)
O5	0.042 (3)	0.041 (3)	0.038 (3)	0.015 (2)	0.017 (2)	0.006 (2)
O6	0.077 (4)	0.061 (3)	0.060 (3)	0.015 (3)	0.032 (3)	0.000 (3)
O7	0.038 (3)	0.073 (3)	0.040 (3)	−0.006 (2)	0.026 (2)	−0.000 (2)
O8	0.037 (2)	0.050 (3)	0.034 (2)	−0.005 (2)	0.013 (2)	−0.002 (2)
N1	0.044 (3)	0.058 (4)	0.041 (4)	0.001 (3)	0.024 (3)	−0.004 (3)
C1	0.033 (3)	0.037 (4)	0.044 (4)	0.003 (3)	0.021 (3)	0.008 (4)
C2	0.035 (4)	0.045 (5)	0.042 (4)	0.002 (3)	0.014 (3)	−0.006 (3)
C3	0.032 (4)	0.053 (5)	0.045 (4)	0.005 (4)	0.011 (3)	−0.001 (4)
C4	0.036 (4)	0.051 (5)	0.066 (5)	0.008 (4)	0.025 (4)	−0.002 (4)
C5	0.048 (4)	0.052 (5)	0.048 (4)	−0.002 (4)	0.027 (4)	−0.003 (4)
C6	0.035 (4)	0.056 (5)	0.040 (4)	0.002 (4)	0.019 (3)	−0.002 (4)
C7	0.043 (4)	0.048 (5)	0.036 (4)	0.006 (4)	0.018 (4)	0.007 (4)
C8	0.033 (4)	0.090 (6)	0.052 (5)	0.001 (4)	0.010 (4)	−0.015 (5)
C9	0.048 (5)	0.170 (10)	0.061 (6)	0.020 (6)	−0.001 (5)	−0.005 (6)
C10	0.040 (4)	0.106 (8)	0.111 (7)	−0.003 (5)	0.005 (5)	−0.057 (6)
C11	0.037 (4)	0.091 (7)	0.093 (6)	0.009 (4)	0.012 (4)	−0.016 (5)
C12	0.042 (4)	0.073 (6)	0.067 (6)	−0.003 (4)	0.027 (4)	−0.017 (5)
C13	0.110 (7)	0.088 (7)	0.112 (7)	−0.027 (6)	0.087 (6)	−0.038 (5)
C14	0.105 (7)	0.094 (7)	0.089 (7)	−0.006 (6)	0.060 (6)	−0.038 (6)
C15	0.056 (5)	0.24 (1)	0.059 (6)	−0.001 (7)	0.022 (5)	−0.067 (7)
C16	0.044 (4)	0.035 (4)	0.035 (4)	0.006 (3)	0.011 (3)	−0.000 (3)
C17	0.041 (4)	0.041 (5)	0.044 (4)	0.005 (3)	0.018 (4)	−0.010 (4)
C18	0.056 (5)	0.045 (5)	0.036 (4)	0.009 (4)	0.016 (4)	−0.000 (4)
C19	0.048 (4)	0.048 (5)	0.035 (4)	0.014 (4)	0.010 (3)	0.001 (4)
C20	0.043 (4)	0.041 (4)	0.034 (4)	0.005 (3)	0.008 (3)	−0.002 (3)
C21	0.040 (4)	0.039 (4)	0.044 (4)	−0.005 (3)	0.018 (3)	0.003 (3)
C22	0.040 (4)	0.041 (5)	0.041 (4)	0.003 (3)	0.021 (4)	0.005 (4)
C23	0.057 (5)	0.054 (5)	0.035 (4)	0.017 (4)	0.009 (4)	−0.002 (4)
C24	0.091 (7)	0.114 (8)	0.047 (5)	0.008 (6)	0.025 (5)	0.000 (5)
C25	0.087 (6)	0.093 (7)	0.048 (5)	0.006 (6)	0.005 (5)	−0.009 (5)
C26	0.095 (6)	0.104 (7)	0.040 (5)	0.043 (6)	0.007 (5)	0.004 (5)
C27	0.071 (5)	0.042 (5)	0.046 (4)	−0.006 (4)	0.028 (4)	−0.017 (4)
C31	0.045 (4)	0.043 (4)	0.049 (4)	−0.003 (4)	0.030 (4)	0.001 (4)
C32	0.050 (5)	0.087 (6)	0.077 (6)	−0.030 (4)	0.047 (5)	−0.042 (5)
C33	0.067 (6)	0.073 (6)	0.135 (9)	−0.023 (5)	0.071 (6)	−0.046 (6)
C34	0.095 (7)	0.037 (5)	0.20 (1)	−0.009 (5)	0.121 (8)	−0.019 (7)
C35	0.107 (8)	0.037 (5)	0.128 (9)	0.022 (5)	0.097 (7)	0.019 (5)
C36	0.069 (5)	0.045 (5)	0.063 (5)	0.014 (4)	0.050 (5)	0.006 (4)
C37	0.037 (4)	0.049 (5)	0.039 (4)	0.001 (3)	0.019 (4)	0.004 (4)
C46	0.048 (4)	0.050 (5)	0.044 (5)	−0.001 (4)	0.025 (4)	0.001 (4)
C47	0.084 (6)	0.080 (6)	0.067 (6)	0.005 (5)	0.041 (5)	−0.017 (5)

Geometric parameters (Å, º)

Zn1—O2	2.080 (3)	C27—C29'	1.58 (3)
Zn1—O2^i	2.080 (3)	C27—C30'	1.60 (2)
Zn1—O4	2.040 (4)	C28—H28a	0.950
Zn1—O4^i	2.040 (4)	C28—H28b	0.950
Zn1—O7	2.111 (5)	C28—H28c	0.950
Zn1—O7^i	2.111 (5)	C28'—H28'a	0.950
Zn2—O1	1.971 (4)	C28'—H28'b	0.950
Zn2—O5^i	1.924 (4)	C28'—H28'c	0.950
Zn2—O8	1.935 (4)	C29—H29a	0.950
Zn2—N1	2.074 (6)	C29—H29b	0.950
O1—C7	1.295 (9)	C29—H29c	0.950
O2—C7	1.245 (7)	C29'—H29'a	0.950
O3—C2	1.362 (9)	C29'—H29'b	0.950
O3—H3O	0.950	C29'—H29'c	0.950
O4—C22	1.276 (9)	C30—H30a	0.950
O5—C22	1.273 (8)	C30—H30b	0.950
O6—C17	1.380 (9)	C30—H30c	0.950
O6—H6O	0.950	C30'—H30'a	0.950
O7—C37	1.255 (9)	C30'—H30'b	0.950
O8—C37	1.284 (7)	C30'—H30'c	0.950
O9—C32	1.24 (1)	C31—C32	1.392 (9)
O9'—C36	1.09 (1)	C31—C36	1.40 (1)
O9'—H9'O	0.950	C31—C37	1.50 (1)
O9—H9O	0.950	C32—C33	1.40 (1)
N1—C46	1.122 (10)	C32—H32	0.950
C1—C2	1.398 (7)	C33—C34	1.41 (2)
C1—C6	1.410 (10)	C33—C38	1.431 (9)
C1—C7	1.481 (10)	C33—C38'	1.785 (12)
C2—C3	1.403 (10)	C34—C35	1.36 (1)
C3—C4	1.38 (1)	C34—H34	0.950
C3—C8	1.523 (8)	C35—C36	1.39 (1)
C4—C5	1.397 (8)	C35—C42	1.68 (1)
C4—H4	0.950	C35—C42'	1.49 (2)
C5—C6	1.37 (1)	C36—H36	0.950
C5—C12	1.54 (1)	C46—C47	1.47 (1)
C6—H6	0.950	C47—H47a	0.950
C8—C9	1.52 (1)	C47—H47b	0.950
C8—C10	1.53 (1)	C47—H47c	0.950
C8—C11	1.55 (1)	C38—C39	1.54 (1)
C9—H9a	0.950	C38—C40	1.54 (1)
C9—H9b	0.950	C38—C41	1.54 (1)
C9—H9c	0.950	C38'—C39'	1.54 (2)
C10—H10a	0.950	C38'—C40'	1.54 (2)
C10—H10b	0.950	C38'—C41'	1.54 (2)
C10—H10c	0.950	C39—H39a	0.950
C11—H11a	0.950	C39—H39b	0.950
C11—H11b	0.950	C39—H39c	0.950
C11—H11c	0.950	C39'—H39'b	0.950
C12—C13	1.51 (1)	C39'—H39'c	0.950
C12—C14	1.50 (1)	C39'—H39'a	0.950
C12—C15	1.524 (9)	C40—H40a	0.950
C13—H13a	0.950	C40—H40b	0.950
C13—H13b	0.950	C40—H40c	0.950
C13—H13c	0.950	C40'—H40'b	0.950
C14—H14a	0.950	C40'—H40'c	0.950
C14—H14b	0.950	C40'—H40'a	0.950
C14—H14c	0.950	C41—H41a	0.950
C15—H15a	0.950	C41—H41b	0.950
C15—H15b	0.950	C41—H41c	0.950
C15—H15c	0.950	C41'—H41'b	0.950
C16—C17	1.398 (9)	C41'—H41'c	0.950
C16—C21	1.40 (1)	C41'—H41'a	0.950
C16—C22	1.469 (8)	C42—C43	1.540 (9)
C17—C18	1.405 (9)	C42—C44	1.539 (9)
C18—C19	1.41 (1)	C42—C45	1.54 (1)
C18—C23	1.538 (9)	C42'—C43'	1.54 (1)
C19—C20	1.393 (9)	C42'—C45'	1.54 (2)
C19—H19	0.950	C42'—C44'	1.54 (2)
C20—C21	1.410 (8)	C43—H43a	0.950
C20—C27	1.55 (1)	C43—H43b	0.950
C21—H21	0.950	C43—H43c	0.950
C23—C24	1.55 (1)	C43'—H43'b	0.950
C23—C25	1.53 (1)	C43'—H43'c	0.950
C23—C26	1.54 (1)	C43'—H43'a	0.950
C24—H24a	0.950	C44—H44a	0.950
C24—H24b	0.950	C44—H44b	0.950
C24—H24c	0.950	C44—H44c	0.950
C25—H25a	0.950	C44'—H44'b	0.950
C25—H25b	0.950	C44'—H44'c	0.950
C25—H25c	0.950	C44'—H44'a	0.950
C26—H26a	0.950	C45—H45a	0.950
C26—H26b	0.950	C45—H45b	0.950
C26—H26c	0.950	C45—H45c	0.950
C27—C28	1.53 (1)	C45'—H45'b	0.950
C27—C29	1.559 (9)	C45'—H45'c	0.950
C27—C30	1.53 (1)	C45'—H45'a	0.950
C27—C28'	1.51 (2)
O1···C43^ii	3.404 (8)	C32···C39	2.99 (1)
O5···C43'^iii	3.26 (1)	C32···C40'	3.05 (1)
O5···C43^iii	3.537 (9)	C32···C40	3.14 (1)
O6···C47^iv	3.326 (9)	C32···C47^iv	3.47 (1)
O9···C38'	2.65 (1)	C32···C41'	3.48 (1)
O9···C38	2.91 (1)	C33···C41	2.53 (1)
O9···C39	2.94 (1)	C33···C41'	2.55 (2)
O9···C40	3.05 (1)	C33···C39'	2.68 (1)
O9···C47^iv	3.404 (9)	C33···C40'	2.89 (2)
O9···C41'	3.48 (2)	C34···C44'	2.61 (2)
O9'···C42	2.51 (1)	C34···C41	2.67 (1)
O9'···C42'	2.93 (2)	C34···C42	2.78 (1)
O9'···C45'	3.05 (2)	C34···C38'	2.95 (2)
O9'···C43'	3.06 (2)	C34···C45	3.19 (2)
O9'···C43	3.59 (1)	C34···C43'	3.27 (2)
N1···C28'^v	3.45 (3)	C34···C43	3.28 (2)
C11···C45^vi	3.35 (1)	C34···C45'	3.35 (2)
C17···C47^iv	3.54 (1)	C34···C39'	3.37 (2)
C19···C30'	2.87 (3)	C34···C40	3.38 (2)
C19···C28	3.03 (1)	C34···C41'	3.41 (2)
C19···C30	3.09 (1)	C34···C39	3.43 (1)
C19···C28'	3.52 (3)	C35···C45	2.54 (2)
C20···C30	2.50 (1)	C35···C43	2.57 (1)
C20···C28'	2.51 (3)	C35···C44'	2.62 (2)
C20···C29	2.56 (1)	C35···C44	2.77 (1)
C20···C30'	2.61 (3)	C36···C42	2.55 (1)
C20···C29'	2.62 (3)	C36···C42'	2.69 (1)
C21···C29	2.87 (1)	C36···C44	2.93 (1)
C21···C29'	3.14 (3)	C36···C43'	3.13 (2)
C21···C28'	3.22 (3)	C36···C45'	3.17 (2)
C21···C30	3.55 (1)	C36···C43	3.55 (1)
C25···C29'^v	3.56 (3)	C36···C45	3.57 (1)
C32···C38	2.587 (10)	C40···C45^iii	3.59 (2)
C32···C38'	2.62 (1)	C40'···C44'^iii	3.29 (2)
O2—Zn1—O2^i	180	H24a—C24—H24b	109.5
O2—Zn1—O4	85.1 (2)	H24a—C24—H24c	109.5
O2—Zn1—O4^i	94.9 (2)	H24b—C24—H24c	109.5
O2—Zn1—O7	94.4 (2)	C23—C25—H25a	109.5
O2—Zn1—O7^i	85.6 (2)	C23—C25—H25b	109.5
O2^i—Zn1—O4	94.9 (2)	C23—C25—H25c	109.5
O2^i—Zn1—O4^i	85.1 (2)	H25a—C25—H25b	109.5
O2^i—Zn1—O7	85.6 (2)	H25a—C25—H25c	109.4
O2^i—Zn1—O7^i	94.4 (2)	H25b—C25—H25c	109.5
O4—Zn1—O4^i	180.0	C23—C26—H26a	109.5
O4—Zn1—O7	85.5 (2)	C23—C26—H26b	109.5
O4—Zn1—O7^i	94.5 (2)	C23—C26—H26c	109.5
O4^i—Zn1—O7	94.5 (2)	H26a—C26—H26b	109.5
O4^i—Zn1—O7^i	85.5 (2)	H26a—C26—H26c	109.5
O7—Zn1—O7^i	180.0	H26b—C26—H26c	109.5
O1—Zn2—O5^i	125.5 (2)	C20—C27—C28	108.7 (7)
O1—Zn2—O8	118.3 (2)	C20—C27—C29	111.0 (5)
O1—Zn2—N1	95.9 (2)	C20—C27—C30	108.5 (5)
O5^i—Zn2—O8	110.4 (2)	C20—C27—C28'	110 (1)
O5^i—Zn2—N1	96.5 (2)	C20—C27—C29'	113 (1)
O8—Zn2—N1	101.8 (2)	C20—C27—C30'	111.7 (10)
Zn2—O1—C7	105.0 (3)	C28—C27—C29	109.1 (6)
Zn1—O2—C7	169.5 (5)	C28—C27—C30	110.6 (6)
C2—O3—H3O	120.0	C29—C27—C30	108.9 (7)
Zn1—O4—C22	135.5 (4)	C28'—C27—C29'	108 (1)
Zn2^i—O5—C22	131.5 (4)	C28'—C27—C30'	107 (1)
C17—O6—H6O	120.0	C29'—C27—C30'	104 (1)
Zn1—O7—C37	142.2 (4)	C32—C31—C36	121.7 (7)
Zn2—O8—C37	124.9 (4)	C32—C31—C37	119.5 (7)
C32—O9—H9O	120.0	C36—C31—C37	118.8 (5)
Zn2—N1—C46	179.9 (6)	O9—C32—C31	122.7 (8)
C2—C1—C6	120.7 (6)	O9—C32—C33	116.3 (7)
C2—C1—C7	120.9 (6)	C31—C32—C33	120.4 (8)
C6—C1—C7	118.4 (5)	C31—C32—H32	119.8
O3—C2—C1	121.2 (6)	C33—C32—H32	119.8
O3—C2—C3	119.2 (5)	C32—C33—C34	115.1 (7)
C1—C2—C3	119.6 (6)	C32—C33—C38	132.1 (9)
C2—C3—C4	117.4 (5)	C32—C33—C38'	110.0 (8)
C2—C3—C8	121.5 (6)	C34—C33—C38	112.3 (8)
C4—C3—C8	121.1 (6)	C34—C33—C38'	134.5 (8)
C3—C4—C5	124.3 (7)	C33—C34—C35	126 (1)
C3—C4—H4	117.9	C33—C34—H34	116.8
C5—C4—H4	117.9	C35—C34—H34	116.9
C4—C5—C6	117.7 (7)	C34—C35—C36	117 (1)
C4—C5—C12	118.8 (6)	C34—C35—C42	131.0 (10)
C6—C5—C12	123.5 (5)	C34—C35—C42'	104.9 (9)
C1—C6—C5	120.3 (5)	C36—C35—C42	111.7 (6)
C1—C6—H6	119.9	C36—C35—C42'	137.9 (8)
C5—C6—H6	119.8	O9'—C36—C31	127 (1)
O1—C7—O2	119.9 (6)	O9'—C36—C35	113 (1)
O1—C7—C1	118.4 (5)	C31—C36—C35	119.2 (6)
O2—C7—C1	121.7 (6)	C31—C36—H36	120.4
C3—C8—C9	111.4 (6)	C35—C36—H36	120.4
C3—C8—C10	110.1 (6)	O7—C37—O8	123.2 (6)
C3—C8—C11	112.7 (6)	O7—C37—C31	119.9 (5)
C9—C8—C10	110.6 (7)	O8—C37—C31	116.9 (6)
C9—C8—C11	106.0 (6)	N1—C46—C47	177.7 (7)
C10—C8—C11	105.9 (6)	C46—C47—H47a	109.5
C8—C9—H9a	109.5	C46—C47—H47b	109.5
C8—C9—H9b	109.5	C46—C47—H47c	109.5
C8—C9—H9c	109.5	H47a—C47—H47b	109.5
H9a—C9—H9b	109.5	H47a—C47—H47c	109.5
H9a—C9—H9c	109.5	H47b—C47—H47c	109.5
H9b—C9—H9c	109.5	C33—C38—C39	101.9 (6)
C36—O9'—H9'O	120.0	C33—C38—C40	109.3 (6)
C8—C10—H10a	109.5	C33—C38—C41	116.7 (7)
C8—C10—H10b	109.5	C33—C38—C38'	103.0 (10)
C8—C10—H10c	109.5	C33—C38—C39'	115.1 (7)
H10a—C10—H10b	109.5	C33—C38—C41'	134.7 (9)
H10a—C10—H10c	109.5	C39—C38—C40	109.5 (7)
H10b—C10—H10c	109.5	C39—C38—C41	109.5 (6)
C8—C11—H11a	109.5	C39—C38—C41'	104.6 (8)
C8—C11—H11b	109.5	C40—C38—C41	109.5 (7)
C8—C11—H11c	109.5	C40—C38—C38'	88 (1)
H11a—C11—H11b	109.5	C40—C38—C39'	130.7 (7)
H11a—C11—H11c	109.5	C41—C38—C38'	126.1 (10)
H11b—C11—H11c	109.5	C41—C38—C39'	68.0 (7)
C5—C12—C13	111.3 (6)	C41—C38—C41'	87.9 (10)
C5—C12—C14	109.4 (7)	C38'—C38—C39'	62 (1)
C5—C12—C15	111.1 (7)	C38'—C38—C41'	88 (1)
C13—C12—C14	109.1 (7)	C39'—C38—C41'	109.2 (8)
C13—C12—C15	107.4 (7)	C38—C39—C39'	77.8 (9)
C14—C12—C15	108.4 (7)	C38—C39—C40'	104.0 (9)
C12—C13—H13a	109.5	C38'—C39—C39'	95 (1)
C12—C13—H13b	109.5	C38'—C39—C40'	83 (1)
C12—C13—H13c	109.5	C39'—C39—C40'	157 (1)
H13a—C13—H13b	109.5	C38—C40—C41'	60 (1)
H13a—C13—H13c	109.5	C38'—C40—C41'	64 (1)
H13b—C13—H13c	109.5	C38—C41—C39'	61.1 (6)
C12—C14—H14a	109.5	C33—C38'—C38	51.4 (7)
C12—C14—H14b	109.5	C33—C38'—C39	116 (1)
C12—C14—H14c	109.5	C33—C38'—C40	87.9 (6)
H14a—C14—H14b	109.5	C33—C38'—C39'	107.1 (9)
H14a—C14—H14c	109.5	C33—C38'—C40'	120.4 (9)
H14b—C14—H14c	109.5	C33—C38'—C41'	100.2 (8)
C12—C15—H15a	109.5	C39—C38'—C40	154 (1)
C12—C15—H15b	109.5	C39—C38'—C39'	50 (1)
C12—C15—H15c	109.5	C39—C38'—C40'	62 (1)
H15a—C15—H15b	109.5	C39—C38'—C41'	141 (1)
H15a—C15—H15c	109.5	C40—C38'—C39'	132.9 (10)
H15b—C15—H15c	109.5	C40—C38'—C40'	99.4 (10)
C17—C16—C21	120.1 (5)	C39'—C38'—C40'	109.5 (10)
C17—C16—C22	121.7 (6)	C39'—C38'—C41'	109 (1)
C21—C16—C22	118.1 (6)	C40'—C38'—C41'	109 (1)
O6—C17—C16	120.8 (5)	C38—C39'—C39	60.2 (8)
O6—C17—C18	118.3 (6)	C38—C39'—C41	50.9 (6)
C16—C17—C18	120.8 (7)	C39—C39'—C41	110 (1)
C17—C18—C19	117.5 (6)	C41—C39'—C38'	76.5 (8)
C17—C18—C23	121.1 (6)	C38—C41'—C40	93 (1)
C19—C18—C23	121.4 (6)	C40—C41'—C38'	92 (1)
C18—C19—C20	123.1 (6)	C35—C42—C43	105.9 (6)
C18—C19—H19	118.5	C35—C42—C44	118.3 (7)
C20—C19—H19	118.5	C35—C42—C45	103.8 (6)
C19—C20—C21	117.7 (6)	C35—C42—C43'	101.3 (9)
C19—C20—C27	120.5 (5)	C35—C42—C45'	108.8 (8)
C21—C20—C27	121.7 (5)	C43—C42—C44	109.5 (5)
C16—C21—C20	120.7 (6)	C43—C42—C45	109.5 (7)
C16—C21—H21	119.6	C44—C42—C45	109.5 (6)
C20—C21—H21	119.6	C35—C42'—C42	91 (1)
O4—C22—O5	124.7 (5)	C35—C42'—C43	119.9 (10)
O4—C22—C16	117.8 (6)	C35—C42'—C45	119.8 (8)
O5—C22—C16	117.5 (6)	C35—C42'—C43'	102.4 (10)
C18—C23—C24	109.2 (5)	C35—C42'—C45'	105.1 (9)
C18—C23—C25	111.4 (6)	C35—C42'—C44'	120.3 (8)
C18—C23—C26	112.4 (6)	C42—C42'—C43	79.7 (9)
C24—C23—C25	110.3 (7)	C42—C42'—C45	82 (1)
C24—C23—C26	106.1 (6)	C43—C42'—C45	117.9 (10)
C25—C23—C26	107.4 (6)	C43'—C42'—C45'	109.5 (9)
C23—C24—H24a	109.5	C43'—C42'—C44'	109.5 (9)
C23—C24—H24b	109.5	C45'—C42'—C44'	109 (1)
C23—C24—H24c	109.5

Symmetry codes: (i) −x+1, −y, −z+1; (ii) −x+1, y−1/2, −z+1/2; (iii) x, −y+1/2, z+1/2; (iv) −x+1, y+1/2, −z+1/2; (v) x, −y+1/2, z−1/2; (vi) x−1, y, z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O9—H9O···O7	0.95	1.82	2.56 (1)	132
O9′—H9′O···O8	0.95	1.81	2.55 (1)	133
O3—H3O···O1	0.95	1.79	2.52 (1)	131
O6—H6O···O4	0.95	1.81	2.52 (1)	130