Solvothermal synthesis, multi-temperature crystal structures and physical properties of isostructural coordination polymers, 2C₄H₁₂N⁺[M₃(C₈H₄O₄)₄]²⁻·3C₅H₁₁NO, M = Co, Zn

Two isostructural metal organic framework (MOF) structures have been synthesized by solvothermal methods and examined by single-crystal X-ray diffraction. A microcrystal of 2C₄H₁₂N⁺[Co₃(C₈H₄O₄)₄]²⁻·3C₅H₁₁NO (1) was investigated at T = 120 K using synchrotron radiation. 2C₄H₁₂N⁺[Zn₃(C₈H₄O₄)₄]²⁻·3C₅H₁₁NO (2) was investigated at multiple temperatures (T = 30, 100, 200 and 300 K) on a conventional diffractometer. The thermal expansion of the structure of (2) is anisotropic and along the a axis, which corresponds to the metal chain direction. The structures contain anionic frameworks with cations and solvent mol­ecules trapped in the voids. The magnetic susceptibility (χ) and heat capacity (C_p) have been measured from 1.8 to 350 K. Compound (1) orders ferromagnetically with a broad phase transition observed in C_p at ∼ 6 K. The magnetic moment reaches a value of 3 µ_B per Co at 2 K in a magnetic field of 9 T, and a Curie–Weiss fit to χ(T) gives an effective moment (μ_eff) of 4.2 μ_B and a Weiss temperature (θ) of 23 K. The exchange mechanism for the magnetic coupling is suggested to involve the Co—O—Co bridges in the individual three-metal-atom subchains. The three-dimensional magnetism presumably is due to super-exchange through two out of the three unique C₈H₄O₄ linker molecules, which have the carboxylate and benzene π systems well aligned.

Computing details

Data collection: CrysAlis CCD (Oxford diffraction, 2004) for CoBDCDEF_120K; SMART (Bruker, 1998) for ZnBDCDEF_30K, ZnBDCDEF_100K, ZnBDCDEF_200K, ZnBDCDEF_300K. Cell refinement: CrysAlis RED (Oxford diffraction, 2004) for CoBDCDEF_120K; SMART (Bruker, 1998) for ZnBDCDEF_30K, ZnBDCDEF_100K, ZnBDCDEF_200K, ZnBDCDEF_300K. Data reduction: CrysAlis RED (Oxford diffraction, 2004) for CoBDCDEF_120K; SAINT for ZnBDCDEF_30K, ZnBDCDEF_100K, ZnBDCDEF_200K, ZnBDCDEF_300K. For all compounds, program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXL97 (Sheldrick, 1997). Software used to prepare material for publication: SHELXL97 (Sheldrick, 1997) for CoBDCDEF_120K; SHELXS97 (Sheldrick, 1997) for ZnBDCDEF_30K, ZnBDCDEF_100K, ZnBDCDEF_200K, ZnBDCDEF_300K.

Figures

(CoBDCDEF_120K)

Crystal data

C27.50H36.50Co1.50N2.50O9.50	F(000) = 2684
Mr = 642.49	Dx = 1.425 Mg m^−3
Monoclinic, C2/c	Synchrotron radiation, λ = 0.71000 Å
Hall symbol: -C 2yc	Cell parameters from 24905 reflections
a = 33.311 (7) Å	θ = 2.0–50.3°
b = 9.834 (2) Å	µ = 0.90 mm^−1
c = 18.296 (4) Å	T = 120 K
β = 92.35 (3)°	Plate, purple
V = 5988 (2) Å^3	0.09 × 0.06 × 0.04 mm
Z = 8

Data collection

Oxford Onyx CCD diffractometer	8282 independent reflections
Radiation source: ESRF	6866 reflections with I > 2σ(I)
Si(111) monochromator	Rint = 0.000
ω scan and π scan	θmax = 30.5°, θmin = 4.0°
Absorption correction: multi-scan (SORTAV; Blessing, 1997)	h = −41→43
Tmin = 0.96, Tmax = 1.06	k = 0→14
8282 measured reflections	l = 0→26

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)] = 0.060	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.151	H-atom parameters constrained
S = 1.10	w = 1/[σ^2(Fo^2) + (0.0555P)^2 + 30.9168P] where P = (Fo^2 + 2Fc^2)/3
8282 reflections	(Δ/σ)max = 0.092
430 parameters	Δρmax = 1.07 e Å^−3
0 restraints	Δρmin = −0.48 e Å^−3

Special details

Experimental. The mu coefficient is calculated from the program FPrime (Program FPrime for Windows 1.0 for calculating real and anomalous X-ray dispersion coefficients, R·B. Von Dreele, 1994).

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.

The Alert level A PLAT772_ALERT_2_A Suspect O—H Bond in CIF: O12 –H51B PLAT772_ALERT_2_A Suspect O—H Bond in CIF: O31 –H51A PLAT772_ALERT_2_A Suspect O—H Bond in CIF: O71 –H33A is hydrogen bonds between the main framework and solvent molecules, and between solvent molecules.

The last Alert level A: PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ··· 0.91

is due to weak high order reflections.

The last Alert level A and the Alert level C in the CHECKCIF routine is due to the disorder of the solvent molecules. The disorder leads to problems with ADP's and convergence.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Co1	0.153830 (13)	0.29904 (4)	−0.00173 (2)	0.00861 (10)
Co2	0.2500	0.2500	0.0000	0.00759 (12)
O1	0.10068 (7)	0.3553 (3)	0.02551 (13)	0.0180 (5)
O2	0.10267 (8)	0.4951 (3)	−0.07006 (15)	0.0242 (6)
O11	0.20353 (7)	0.4112 (2)	−0.00895 (12)	0.0104 (4)
O12	0.18367 (8)	0.5129 (2)	0.09283 (14)	0.0181 (5)
O21	0.15336 (7)	0.2087 (3)	−0.09857 (12)	0.0156 (4)
O22	0.28638 (7)	0.3757 (2)	0.06307 (12)	0.0132 (4)
O28	0.16086 (7)	0.1706 (2)	0.08111 (12)	0.0150 (5)
O29	0.22842 (7)	0.1815 (2)	0.09606 (11)	0.0115 (4)
C1	0.08440 (10)	0.4418 (3)	−0.02009 (18)	0.0156 (6)
C2	0.04096 (10)	0.4722 (3)	−0.00916 (17)	0.0128 (6)
C3	0.02096 (11)	0.5709 (4)	−0.05193 (18)	0.0180 (6)
H3	0.0348	0.6186	−0.0868	0.022*
C4	0.01924 (10)	0.4017 (3)	0.04274 (18)	0.0168 (6)
H4	0.0321	0.3355	0.0715	0.020*
C11	0.20379 (9)	0.5129 (3)	0.03708 (17)	0.0117 (5)
C12	0.22818 (9)	0.6344 (3)	0.01806 (16)	0.0101 (5)
C13	0.22996 (10)	0.7466 (3)	0.06544 (17)	0.0138 (6)
H13	0.2166	0.7440	0.1091	0.017*
C14	0.24841 (10)	0.6381 (3)	−0.04732 (16)	0.0126 (6)
H14	0.2474	0.5636	−0.0787	0.015*
C21	0.18513 (10)	0.1403 (3)	−0.10964 (16)	0.0116 (5)
C22	0.18774 (10)	0.0701 (3)	−0.18228 (16)	0.0125 (6)
C23	0.15547 (10)	0.0752 (4)	−0.23358 (17)	0.0150 (6)
H23	0.1327	0.1256	−0.2237	0.018*
C24	0.15733 (10)	−0.0051 (4)	0.20056 (17)	0.0158 (6)
H24	0.1357	−0.0071	0.1669	0.019*
C25	0.19189 (10)	0.0683 (3)	0.18532 (16)	0.0114 (5)
C26	0.22458 (10)	0.0702 (4)	0.23555 (17)	0.0156 (6)
H26	0.2478	0.1172	0.2248	0.019*
C27	0.22227 (11)	−0.0014 (4)	−0.19805 (17)	0.0174 (6)
H27	0.2439	−0.0035	−0.1643	0.021*
C28	0.19407 (10)	0.1458 (3)	0.11507 (15)	0.0109 (5)
N31	0.09465 (11)	0.8370 (4)	0.03139 (18)	0.0257 (7)
O31	0.08715 (10)	0.6878 (4)	0.12584 (17)	0.0347 (7)
C31	0.10710 (14)	0.7374 (5)	0.0763 (2)	0.0297 (9)
H31	0.1327	0.7022	0.0702	0.036*
C32B	0.0526 (9)	0.898 (3)	0.0382 (18)	0.066 (9)	0.43 (2)
H32C	0.0353	0.8750	−0.0040	0.080*	0.43 (2)
H32D	0.0403	0.8660	0.0821	0.080*	0.43 (2)
C32A	0.0550 (4)	0.8918 (10)	0.0365 (7)	0.018 (3)	0.57 (2)
H32A	0.0380	0.8215	0.0558	0.022*	0.57 (2)
H32B	0.0448	0.9125	−0.0126	0.022*	0.57 (2)
C33A	0.0505 (3)	1.0230 (10)	0.0847 (8)	0.039 (3)	0.57 (2)
H33A	0.0234	1.0559	0.0796	0.058*	0.57 (2)
H33B	0.0686	1.0918	0.0689	0.058*	0.57 (2)
H33C	0.0567	1.0012	0.1351	0.058*	0.57 (2)
C33B	0.0595 (4)	1.0455 (13)	0.0418 (11)	0.043 (5)	0.43 (2)
H33D	0.0791	1.0651	0.0804	0.065*	0.43 (2)
H33E	0.0348	1.0910	0.0513	0.065*	0.43 (2)
H33F	0.0693	1.0765	−0.0039	0.065*	0.43 (2)
C34	0.12062 (15)	0.8869 (5)	−0.0262 (3)	0.0388 (11)
H34A	0.1477	0.8528	−0.0169	0.047*
H34B	0.1217	0.9854	−0.0242	0.047*
C35	0.10588 (18)	0.8433 (5)	−0.1015 (3)	0.0435 (12)
H35A	0.1050	0.7458	−0.1038	0.065*
H35B	0.1238	0.8770	−0.1370	0.065*
H35C	0.0794	0.8793	−0.1116	0.065*
N51	0.12387 (10)	0.4679 (4)	0.19310 (17)	0.0234 (6)
H51A	0.1092	0.5322	0.1694	0.028*
H51B	0.1427	0.4397	0.1627	0.028*
C52	0.14470 (14)	0.5323 (5)	0.2589 (2)	0.0304 (9)
H52A	0.1588	0.6129	0.2434	0.036*
H52B	0.1246	0.5609	0.2926	0.036*
C53	0.17395 (15)	0.4398 (6)	0.2981 (3)	0.0432 (12)
H53B	0.1596	0.3685	0.3217	0.065*
H53A	0.1894	0.4906	0.3342	0.065*
H53C	0.1916	0.4008	0.2637	0.065*
C54	0.09697 (14)	0.3504 (5)	0.2079 (2)	0.0293 (9)
H54B	0.1113	0.2851	0.2390	0.035*
H54A	0.0893	0.3056	0.1622	0.035*
C55	0.05954 (16)	0.3977 (6)	0.2452 (3)	0.0460 (13)
H55C	0.0671	0.4372	0.2917	0.069*
H55A	0.0421	0.3215	0.2523	0.069*
H55B	0.0458	0.4643	0.2151	0.069*
O71	−0.0036 (3)	1.1197 (9)	0.1944 (7)	0.082 (4)	0.50
N71	0.0035 (3)	0.9007 (7)	0.2317 (4)	0.0297 (16)	0.50
C71	0.0163 (4)	1.0249 (12)	0.2182 (8)	0.054 (3)	0.50
H71	0.0435	1.0416	0.2279	0.064*	0.50
C72	−0.0382 (3)	0.8654 (10)	0.2174 (5)	0.0314 (18)	0.50
H72A	−0.0546	0.9460	0.2229	0.038*	0.50
H72B	−0.0462	0.7993	0.2534	0.038*	0.50
C75	0.0294 (4)	0.7534 (16)	0.3350 (6)	0.054 (3)	0.50
H75A	0.0289	0.8341	0.3644	0.080*	0.50
H75B	0.0524	0.6995	0.3495	0.080*	0.50
H75C	0.0054	0.7017	0.3415	0.080*	0.50
C74	0.0319 (3)	0.7931 (11)	0.2542 (5)	0.0342 (19)	0.50
H74A	0.0590	0.8236	0.2455	0.041*	0.50
H74B	0.0267	0.7133	0.2241	0.041*	0.50
C73	−0.0461 (3)	0.8075 (14)	0.1420 (6)	0.042 (3)	0.50
H73A	−0.0430	0.8777	0.1063	0.064*	0.50
H73B	−0.0729	0.7720	0.1380	0.064*	0.50
H73C	−0.0272	0.7357	0.1338	0.064*	0.50

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0081 (2)	0.00948 (18)	0.00826 (17)	0.00065 (14)	0.00028 (12)	0.00051 (14)
Co2	0.0084 (3)	0.0078 (2)	0.0066 (2)	−0.00003 (19)	0.00049 (17)	0.00022 (18)
O1	0.0098 (12)	0.0251 (13)	0.0190 (11)	0.0079 (9)	−0.0007 (8)	0.0021 (10)
O2	0.0156 (14)	0.0272 (14)	0.0304 (14)	0.0034 (10)	0.0080 (10)	0.0029 (11)
O11	0.0105 (11)	0.0051 (9)	0.0153 (10)	0.0008 (7)	−0.0006 (7)	−0.0002 (7)
O12	0.0211 (14)	0.0129 (11)	0.0208 (11)	−0.0036 (9)	0.0076 (9)	−0.0017 (9)
O21	0.0155 (13)	0.0181 (11)	0.0131 (10)	0.0018 (9)	0.0004 (8)	−0.0051 (9)
O22	0.0170 (12)	0.0109 (10)	0.0117 (9)	−0.0024 (8)	−0.0006 (8)	−0.0015 (8)
O28	0.0123 (12)	0.0177 (11)	0.0148 (10)	−0.0001 (8)	−0.0008 (8)	0.0071 (8)
O29	0.0124 (12)	0.0113 (10)	0.0109 (9)	0.0013 (8)	0.0012 (7)	0.0024 (7)
C1	0.0136 (17)	0.0163 (15)	0.0166 (14)	0.0028 (11)	−0.0008 (11)	−0.0040 (11)
C2	0.0103 (16)	0.0135 (14)	0.0147 (13)	0.0018 (11)	0.0014 (10)	−0.0013 (11)
C3	0.0167 (18)	0.0200 (16)	0.0177 (14)	0.0021 (12)	0.0036 (11)	0.0029 (12)
C4	0.0144 (17)	0.0168 (15)	0.0193 (15)	0.0056 (12)	0.0019 (11)	0.0053 (12)
C11	0.0104 (16)	0.0094 (13)	0.0154 (13)	0.0010 (10)	−0.0002 (10)	0.0003 (10)
C12	0.0100 (15)	0.0060 (12)	0.0143 (12)	−0.0012 (10)	0.0014 (9)	0.0003 (10)
C13	0.0175 (17)	0.0102 (12)	0.0139 (13)	−0.0024 (11)	0.0037 (10)	−0.0014 (11)
C14	0.0156 (17)	0.0092 (13)	0.0133 (13)	−0.0008 (11)	0.0021 (10)	−0.0009 (10)
C21	0.0141 (16)	0.0102 (13)	0.0106 (12)	−0.0031 (10)	−0.0003 (10)	−0.0002 (10)
C22	0.0134 (16)	0.0152 (14)	0.0090 (12)	−0.0004 (11)	0.0003 (10)	−0.0038 (10)
C23	0.0110 (16)	0.0197 (15)	0.0142 (13)	0.0023 (11)	0.0008 (10)	−0.0064 (11)
C24	0.0130 (17)	0.0216 (16)	0.0127 (13)	−0.0010 (12)	−0.0013 (10)	0.0061 (11)
C25	0.0121 (16)	0.0120 (13)	0.0102 (12)	0.0006 (10)	0.0011 (9)	0.0029 (10)
C26	0.0101 (16)	0.0231 (16)	0.0134 (13)	−0.0022 (11)	−0.0018 (10)	0.0058 (12)
C27	0.0158 (18)	0.0232 (17)	0.0130 (13)	0.0035 (12)	−0.0024 (11)	−0.0061 (12)
C28	0.0128 (16)	0.0106 (13)	0.0096 (12)	0.0003 (10)	0.0024 (9)	0.0020 (10)
N31	0.0275 (19)	0.0252 (17)	0.0243 (15)	−0.0052 (13)	−0.0010 (12)	0.0047 (13)
O31	0.041 (2)	0.0371 (18)	0.0260 (14)	0.0009 (14)	0.0022 (12)	0.0094 (13)
C31	0.026 (2)	0.032 (2)	0.031 (2)	−0.0029 (16)	−0.0025 (15)	0.0058 (16)
C32B	0.051 (14)	0.087 (18)	0.061 (17)	0.045 (11)	0.004 (11)	0.004 (12)
C32A	0.024 (6)	0.008 (3)	0.022 (5)	−0.012 (4)	−0.003 (4)	0.003 (3)
C33A	0.034 (5)	0.030 (4)	0.054 (7)	0.004 (3)	0.008 (4)	0.005 (4)
C33B	0.032 (8)	0.031 (6)	0.065 (11)	0.009 (5)	−0.018 (7)	−0.009 (6)
C34	0.037 (3)	0.040 (3)	0.039 (2)	−0.011 (2)	0.0068 (19)	0.015 (2)
C35	0.063 (4)	0.034 (2)	0.034 (2)	−0.012 (2)	0.015 (2)	0.004 (2)
N51	0.0209 (18)	0.0315 (18)	0.0182 (14)	−0.0009 (13)	0.0063 (11)	0.0039 (12)
C52	0.030 (2)	0.036 (2)	0.0257 (18)	−0.0080 (17)	0.0019 (15)	−0.0021 (16)
C53	0.026 (3)	0.059 (3)	0.043 (3)	−0.008 (2)	−0.0097 (19)	0.010 (2)
C54	0.039 (3)	0.030 (2)	0.0199 (16)	−0.0088 (17)	0.0040 (15)	0.0020 (15)
C55	0.037 (3)	0.063 (4)	0.039 (3)	−0.020 (2)	0.018 (2)	−0.004 (2)
O71	0.061 (6)	0.035 (5)	0.147 (11)	0.000 (4)	−0.015 (7)	0.003 (6)
N71	0.022 (4)	0.033 (4)	0.034 (5)	0.001 (3)	−0.002 (3)	−0.002 (3)
C71	0.043 (7)	0.037 (6)	0.079 (9)	−0.009 (5)	−0.009 (5)	−0.008 (6)
C72	0.027 (5)	0.032 (5)	0.035 (5)	−0.002 (3)	0.001 (3)	−0.008 (4)
C75	0.055 (9)	0.071 (9)	0.035 (6)	0.029 (7)	0.002 (5)	0.005 (6)
C74	0.020 (5)	0.045 (5)	0.038 (5)	0.010 (4)	0.002 (3)	−0.001 (4)
C73	0.028 (6)	0.057 (7)	0.042 (6)	−0.005 (5)	−0.004 (4)	−0.017 (5)

Geometric parameters (Å, º)

Co1—O1	1.940 (2)	C31—H31	0.9300
Co1—O28	1.979 (2)	C32B—C33B	1.47 (3)
Co1—O21	1.981 (2)	C32B—H32C	0.9700
Co1—O11	1.998 (2)	C32B—H32D	0.9700
Co2—O29^i	2.040 (2)	C32A—C33A	1.573 (17)
Co2—O29	2.040 (2)	C32A—H32A	0.9700
Co2—O22^i	2.053 (2)	C32A—H32B	0.9700
Co2—O22	2.053 (2)	C33A—H33A	0.9600
Co2—O11	2.217 (2)	C33A—H33B	0.9600
Co2—O11^i	2.217 (2)	C33A—H33C	0.9600
O1—C1	1.295 (4)	C33B—H33D	0.9600
O2—C1	1.236 (4)	C33B—H33E	0.9600
O11—C11	1.307 (4)	C33B—H33F	0.9600
O12—C11	1.243 (4)	C34—C35	1.505 (7)
O12—H51B	2.0386	C34—H34A	0.9700
O21—C21	1.277 (4)	C34—H34B	0.9700
O22—C21^i	1.259 (4)	C35—H35A	0.9600
O28—C28	1.270 (4)	C35—H35B	0.9600
O29—C28	1.259 (4)	C35—H35C	0.9600
C1—C2	1.499 (5)	N51—C54	1.494 (5)
C2—C3	1.399 (4)	N51—C52	1.504 (5)
C2—C4	1.401 (4)	N51—H51A	0.9000
C3—C4^ii	1.383 (5)	N51—H51B	0.9000
C3—H3	0.9300	C52—C53	1.495 (7)
C4—C3^ii	1.383 (5)	C52—H52A	0.9700
C4—H4	0.9300	C52—H52B	0.9700
C11—C12	1.493 (4)	C53—H53B	0.9600
C12—C14	1.397 (4)	C53—H53A	0.9600
C12—C13	1.403 (4)	C53—H53C	0.9600
C13—C14^iii	1.390 (4)	C54—C55	1.518 (7)
C13—H13	0.9300	C54—H54B	0.9700
C14—C13^iii	1.390 (4)	C54—H54A	0.9700
C14—H14	0.9300	C55—H55C	0.9600
C21—O22^i	1.259 (4)	C55—H55A	0.9600
C21—C22	1.503 (4)	C55—H55B	0.9600
C22—C27	1.389 (5)	O71—C71	1.214 (15)
C22—C23	1.399 (4)	O71—H33A	2.4015
C23—C24^iv	1.392 (4)	N71—C71	1.321 (13)
C23—H23	0.9300	N71—C72	1.447 (13)
C24—C23^v	1.392 (4)	N71—C74	1.468 (12)
C24—C25	1.396 (4)	C71—H71	0.9300
C24—H24	0.9300	C72—C73	1.505 (13)
C25—C26	1.396 (4)	C72—H72A	0.9700
C25—C28	1.499 (4)	C72—H72B	0.9700
C26—C27^v	1.395 (4)	C75—C74	1.534 (14)
C26—H26	0.9300	C75—H75A	0.9600
C27—C26^iv	1.395 (4)	C75—H75B	0.9600
C27—H27	0.9300	C75—H75C	0.9600
N31—C31	1.334 (5)	C74—H74A	0.9700
N31—C32A	1.432 (16)	C74—H74B	0.9700
N31—C34	1.474 (5)	C73—H73A	0.9600
N31—C32B	1.54 (3)	C73—H73B	0.9600
O31—C31	1.245 (5)	C73—H73C	0.9600
O31—H51A	1.8621
O1—Co1—O28	93.78 (10)	C25—C26—H26	120.1
O1—Co1—O21	112.57 (11)	C22—C27—C26^iv	120.1 (3)
O28—Co1—O21	113.28 (11)	C22—C27—H27	119.9
O1—Co1—O11	128.82 (11)	C26^iv—C27—H27	119.9
O28—Co1—O11	109.30 (10)	O29—C28—O28	126.5 (3)
O21—Co1—O11	99.47 (10)	O29—C28—C25	117.1 (3)
O29^i—Co2—O29	180.00 (17)	O28—C28—C25	116.5 (3)
O29^i—Co2—O22^i	86.29 (9)	C31—N31—C32A	120.0 (5)
O29—Co2—O22^i	93.71 (9)	C31—N31—C34	120.5 (4)
O29^i—Co2—O22	93.71 (9)	C32A—N31—C34	119.4 (5)
O29—Co2—O22	86.29 (9)	C31—N31—C32B	120.0 (11)
O22^i—Co2—O22	180.00 (15)	C32A—N31—C32B	1.4 (15)
O29^i—Co2—O11	88.28 (9)	C34—N31—C32B	119.4 (12)
O29—Co2—O11	91.72 (9)	C31—O31—H51A	114.8
O22^i—Co2—O11	89.71 (9)	O31—C31—N31	125.0 (4)
O22—Co2—O11	90.29 (9)	O31—C31—H31	117.5
O29^i—Co2—O11^i	91.72 (9)	N31—C31—H31	117.5
O29—Co2—O11^i	88.28 (9)	C33B—C32B—N31	104.3 (19)
O22^i—Co2—O11^i	90.29 (9)	C33B—C32B—H32C	110.9
O22—Co2—O11^i	89.71 (9)	N31—C32B—H32C	110.9
O11—Co2—O11^i	180.00 (8)	C33B—C32B—H32D	110.9
C1—O1—Co1	112.6 (2)	N31—C32B—H32D	110.9
C11—O11—Co1	111.3 (2)	H32C—C32B—H32D	108.9
C11—O11—Co2	120.88 (19)	N31—C32A—C33A	117.1 (8)
Co1—O11—Co2	100.26 (9)	N31—C32A—H32A	108.0
C11—O12—H51B	155.7	C33A—C32A—H32A	108.0
C21—O21—Co1	113.68 (19)	N31—C32A—H32B	108.0
C21^i—O22—Co2	135.7 (2)	C33A—C32A—H32B	108.0
C28—O28—Co1	124.8 (2)	H32A—C32A—H32B	107.3
C28—O29—Co2	133.3 (2)	N31—C34—C35	112.3 (4)
O2—C1—O1	123.4 (3)	N31—C34—H34A	109.1
O2—C1—C2	121.4 (3)	C35—C34—H34A	109.1
O1—C1—C2	115.2 (3)	N31—C34—H34B	109.1
C3—C2—C4	118.4 (3)	C35—C34—H34B	109.1
C3—C2—C1	120.3 (3)	H34A—C34—H34B	107.9
C4—C2—C1	121.3 (3)	C54—N51—C52	116.2 (3)
C4^ii—C3—C2	120.5 (3)	C54—N51—H51A	108.2
C4^ii—C3—H3	119.7	C52—N51—H51A	108.2
C2—C3—H3	119.7	C54—N51—H51B	108.2
C3^ii—C4—C2	121.1 (3)	C52—N51—H51B	108.2
C3^ii—C4—H4	119.5	H51A—N51—H51B	107.4
C2—C4—H4	119.5	C53—C52—N51	113.4 (4)
O12—C11—O11	122.6 (3)	C53—C52—H52A	108.9
O12—C11—C12	120.5 (3)	N51—C52—H52A	108.9
O11—C11—C12	116.8 (3)	C53—C52—H52B	108.9
C14—C12—C13	119.9 (3)	N51—C52—H52B	108.9
C14—C12—C11	120.4 (3)	H52A—C52—H52B	107.7
C13—C12—C11	119.7 (3)	N51—C54—C55	110.8 (4)
C14^iii—C13—C12	120.2 (3)	N51—C54—H54B	109.5
C14^iii—C13—H13	119.9	C55—C54—H54B	109.5
C12—C13—H13	119.9	N51—C54—H54A	109.5
C13^iii—C14—C12	119.9 (3)	C55—C54—H54A	109.5
C13^iii—C14—H14	120.0	H54B—C54—H54A	108.1
C12—C14—H14	120.0	C71—N71—C72	120.2 (9)
O22^i—C21—O21	124.4 (3)	C71—N71—C74	120.7 (10)
O22^i—C21—C22	118.1 (3)	C72—N71—C74	118.8 (8)
O21—C21—C22	117.4 (3)	O71—C71—N71	127.0 (12)
C27—C22—C23	120.0 (3)	O71—C71—H71	116.5
C27—C22—C21	119.7 (3)	N71—C71—H71	116.5
C23—C22—C21	120.4 (3)	N71—C72—C73	112.6 (8)
C24^iv—C23—C22	120.2 (3)	N71—C72—H72A	109.1
C24^iv—C23—H23	119.9	C73—C72—H72A	109.1
C22—C23—H23	119.9	N71—C72—H72B	109.1
C23^v—C24—C25	119.7 (3)	C73—C72—H72B	109.1
C23^v—C24—H24	120.2	H72A—C72—H72B	107.8
C25—C24—H24	120.2	N71—C74—C75	113.1 (8)
C26—C25—C24	120.2 (3)	N71—C74—H74A	108.9
C26—C25—C28	119.6 (3)	C75—C74—H74A	108.9
C24—C25—C28	120.2 (3)	N71—C74—H74B	108.9
C27^v—C26—C25	119.8 (3)	C75—C74—H74B	108.9
C27^v—C26—H26	120.1	H74A—C74—H74B	107.8
O28—Co1—O1—C1	−177.8 (2)	O12—C11—C12—C13	3.2 (5)
O21—Co1—O1—C1	−60.7 (3)	O11—C11—C12—C13	−179.5 (3)
O11—Co1—O1—C1	63.6 (3)	C14—C12—C13—C14^iii	0.4 (5)
O1—Co1—O11—C11	29.8 (2)	C11—C12—C13—C14^iii	−178.1 (3)
O28—Co1—O11—C11	−82.0 (2)	C13—C12—C14—C13^iii	−0.4 (5)
O21—Co1—O11—C11	159.2 (2)	C11—C12—C14—C13^iii	178.1 (3)
O1—Co1—O11—Co2	158.92 (10)	Co1—O21—C21—O22^i	3.5 (4)
O28—Co1—O11—Co2	47.12 (11)	Co1—O21—C21—C22	−179.0 (2)
O21—Co1—O11—Co2	−71.75 (10)	O22^i—C21—C22—C27	−4.7 (5)
O29^i—Co2—O11—C11	−112.2 (2)	O21—C21—C22—C27	177.7 (3)
O29—Co2—O11—C11	67.8 (2)	O22^i—C21—C22—C23	174.6 (3)
O22^i—Co2—O11—C11	161.5 (2)	O21—C21—C22—C23	−3.0 (4)
O22—Co2—O11—C11	−18.5 (2)	C27—C22—C23—C24^iv	2.1 (5)
O29^i—Co2—O11—Co1	125.18 (10)	C21—C22—C23—C24^iv	−177.2 (3)
O29—Co2—O11—Co1	−54.82 (10)	C23^v—C24—C25—C26	0.7 (5)
O22^i—Co2—O11—Co1	38.88 (10)	C23^v—C24—C25—C28	−179.2 (3)
O22—Co2—O11—Co1	−141.12 (10)	C24—C25—C26—C27^v	−1.7 (5)
O1—Co1—O21—C21	−162.8 (2)	C28—C25—C26—C27^v	178.2 (3)
O28—Co1—O21—C21	−58.0 (2)	C23—C22—C27—C26^iv	−1.1 (5)
O11—Co1—O21—C21	57.9 (2)	C21—C22—C27—C26^iv	178.2 (3)
O29^i—Co2—O22—C21^i	−115.1 (3)	Co2—O29—C28—O28	−16.2 (5)
O29—Co2—O22—C21^i	64.9 (3)	Co2—O29—C28—C25	165.0 (2)
O11—Co2—O22—C21^i	156.6 (3)	Co1—O28—C28—O29	−11.1 (5)
O11^i—Co2—O22—C21^i	−23.4 (3)	Co1—O28—C28—C25	167.8 (2)
O1—Co1—O28—C28	−145.8 (3)	C26—C25—C28—O29	17.1 (4)
O21—Co1—O28—C28	97.7 (3)	C24—C25—C28—O29	−163.0 (3)
O11—Co1—O28—C28	−12.2 (3)	C26—C25—C28—O28	−161.9 (3)
O22^i—Co2—O29—C28	−37.1 (3)	C24—C25—C28—O28	18.0 (4)
O22—Co2—O29—C28	142.9 (3)	H51A—O31—C31—N31	170.6
O11—Co2—O29—C28	52.7 (3)	C32A—N31—C31—O31	−2.2 (8)
O11^i—Co2—O29—C28	−127.3 (3)	C34—N31—C31—O31	−179.2 (4)
Co1—O1—C1—O2	−8.5 (4)	C32B—N31—C31—O31	−0.7 (15)
Co1—O1—C1—C2	170.5 (2)	C31—N31—C32B—C33B	129.0 (15)
O2—C1—C2—C3	−5.3 (5)	C34—N31—C32B—C33B	−52 (2)
O1—C1—C2—C3	175.6 (3)	C31—N31—C32A—C33A	94.7 (9)
O2—C1—C2—C4	173.6 (3)	C34—N31—C32A—C33A	−88.3 (10)
O1—C1—C2—C4	−5.5 (5)	C31—N31—C34—C35	107.8 (5)
C4—C2—C3—C4^ii	0.3 (6)	C32A—N31—C34—C35	−69.2 (7)
C1—C2—C3—C4^ii	179.2 (3)	C32B—N31—C34—C35	−70.7 (14)
C3—C2—C4—C3^ii	−0.3 (6)	C54—N51—C52—C53	64.9 (5)
C1—C2—C4—C3^ii	−179.2 (3)	C52—N51—C54—C55	70.2 (5)
H51B—O12—C11—O11	−6.0	H33A—O71—C71—N71	−98.8
H51B—O12—C11—C12	171.0	C72—N71—C71—O71	1 (2)
Co1—O11—C11—O12	22.3 (4)	C74—N71—C71—O71	174.4 (14)
Co2—O11—C11—O12	−94.8 (3)	C71—N71—C72—C73	92.1 (12)
Co1—O11—C11—C12	−154.9 (2)	C74—N71—C72—C73	−81.7 (11)
Co2—O11—C11—C12	88.0 (3)	C71—N71—C74—C75	108.2 (13)
O12—C11—C12—C14	−175.3 (3)	C72—N71—C74—C75	−78.0 (12)
O11—C11—C12—C14	2.0 (4)

Symmetry codes: (i) −x+1/2, −y+1/2, −z; (ii) −x, −y+1, −z; (iii) −x+1/2, −y+3/2, −z; (iv) x, −y, z−1/2; (v) x, −y, z+1/2.

(ZnBDCDEF_30K)

Crystal data

C27.50H36.50N2.50O9.50Zn1.50	F(000) = 2720
Mr = 652.15	Dx = 1.463 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 7372 reflections
a = 33.2613 (5) Å	θ = 2.4–31.4°
b = 9.7844 (1) Å	µ = 1.28 mm^−1
c = 18.2156 (3) Å	T = 303 K
β = 92.613 (1)°	Rhombic plate, white colourless
V = 5921.95 (15) Å^3	0.27 × 0.25 × 0.05 mm
Z = 8

Data collection

Bruker SMART-APEX CCD area detector diffractometer	9377 independent reflections
Radiation source: Bede Mo microsource system	7243 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.000
π scans	θmax = 32.0°, θmin = 2.5°
Absorption correction: multi-scan (SADABS; Sheldrick, 1997)	h = −49→48
Tmin = 0.818, Tmax = 1.000	k = 0→14
9377 measured reflections	l = 0→26

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)] = 0.040	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.086	H-atom parameters constrained
S = 0.96	w = 1/[σ^2(Fo^2) + (0.0373P)^2] where P = (Fo^2 + 2Fc^2)/3
9377 reflections	(Δ/σ)max = 0.037
430 parameters	Δρmax = 0.99 e Å^−3
0 restraints	Δρmin = −0.92 e Å^−3

Special details

Experimental. The absorbtion correction was done with SADABS, mu*r. The radius was calculated from the estimation of the crystal being a sphere. The mu coefficient is calculated from the program FPrime (Program FPrime for Windows 1.0 for calculating real and anomalous X-ray dispersion coefficients, R·B. Von Dreele, 1994).

The _exptl_absorpt_correction_T_min ······ is given as: Ratio of minimum to maximum apparent transmission: from SADABS. And _exptl_absorpt_correction_T_max 1.00000 is set to unity

Due to the experimental setup, only a π scan was possible. No sign of crystal decay was observed.

The last Alert level A and the Alert level C in the CHECKCIF routine is due to the disorder of the solvent molecules. The disorder leads to problems with ADP's and convergence.

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.

The Alert level A PLAT772_ALERT_2_A Suspect O—H Bond in CIF: O12 –H51B PLAT772_ALERT_2_A Suspect O—H Bond in CIF: O31 –H51A PLAT772_ALERT_2_A Suspect O—H Bond in CIF: O71 –H63A is hydrogen bonds between the main framework and solvent molecules, and between solvent molecules.

The last Alert level A: PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ··· 0.91

is due to the experimental setup. Only a π scan was possible.

The last Alert level A and the Alert level C in the CHECKCIF routine is due to the disorder of the solvent molecules.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
O22	0.28600 (4)	1.12267 (12)	0.06369 (7)	0.0070 (3)
Zn1	0.153404 (6)	1.20015 (2)	−0.003488 (12)	0.00462 (6)
Zn2	0.2500	1.2500	0.0000	0.00459 (7)
O1	0.10097 (4)	1.14186 (13)	0.02451 (7)	0.0094 (3)
O2	0.10198 (4)	1.00158 (14)	−0.07192 (8)	0.0116 (3)
O28	0.16104 (4)	1.33239 (13)	0.07806 (7)	0.0080 (3)
O29	0.22851 (4)	1.31739 (12)	0.09536 (7)	0.0071 (3)
O21	0.15399 (4)	1.29016 (13)	−0.09990 (7)	0.0076 (3)
O11	0.20296 (3)	1.08902 (12)	−0.00796 (7)	0.0062 (3)
O12	0.18365 (4)	0.98452 (13)	0.09365 (8)	0.0113 (3)
C1	0.08439 (5)	1.05606 (18)	−0.02137 (10)	0.0071 (4)
C2	0.04062 (5)	1.02622 (18)	−0.00956 (10)	0.0062 (3)
C3	0.01998 (5)	1.09813 (18)	0.04252 (11)	0.0079 (4)
H3	0.0333	1.1643	0.0710	0.009*
C4	0.02053 (5)	0.92785 (18)	−0.05243 (11)	0.0083 (4)
H4	0.0341	0.8796	−0.0876	0.010*
C28	0.19407 (5)	1.35460 (18)	0.11349 (10)	0.0063 (3)
C25	0.19199 (5)	1.43230 (17)	0.18379 (10)	0.0058 (3)
C24	0.15743 (5)	1.50639 (18)	0.19919 (11)	0.0081 (4)
H24	0.1357	1.5092	0.1651	0.010*
C22	0.18773 (5)	1.42991 (18)	−0.18307 (10)	0.0068 (3)
C23	0.15555 (5)	1.42434 (18)	−0.23473 (11)	0.0078 (4)
H23	0.1327	1.3739	−0.2248	0.009*
C27	0.22243 (5)	1.50297 (18)	−0.19895 (11)	0.0088 (4)
H27	0.2441	1.5059	−0.1650	0.011*
C26	0.22436 (5)	1.42930 (18)	0.23481 (11)	0.0084 (4)
H26	0.2475	1.3813	0.2242	0.010*
C21	0.18545 (5)	1.36071 (18)	−0.11035 (10)	0.0067 (3)
C11	0.20337 (5)	0.98667 (18)	0.03805 (10)	0.0072 (4)
C12	0.22804 (5)	0.86522 (18)	0.01818 (11)	0.0081 (4)
C14	0.24815 (5)	0.86271 (19)	−0.04709 (11)	0.0094 (4)
H14	0.2468	0.9378	−0.0784	0.011*
C13	0.22978 (5)	0.75196 (19)	0.06555 (11)	0.0091 (4)
H13	0.2162	0.7536	0.1091	0.011*
N51	0.12407 (5)	1.03106 (17)	0.19315 (9)	0.0119 (3)
H51B	0.1432	1.0591	0.1633	0.014*
H51A	0.1093	0.9671	0.1687	0.014*
C52	0.14435 (6)	0.9650 (2)	0.25922 (11)	0.0132 (4)
H52B	0.1585	0.8840	0.2438	0.016*
H52A	0.1240	0.9363	0.2925	0.016*
C53	0.17394 (6)	1.0590 (2)	0.29995 (12)	0.0187 (5)
H53C	0.1931	1.0929	0.2665	0.028*
H53A	0.1878	1.0093	0.3389	0.028*
H53B	0.1597	1.1343	0.3203	0.028*
C54	0.09730 (6)	1.1499 (2)	0.20728 (12)	0.0162 (4)
H54A	0.0898	1.1944	0.1611	0.019*
H54B	0.1118	1.2157	0.2383	0.019*
C55	0.05961 (6)	1.1053 (2)	0.24442 (13)	0.0234 (5)
H55B	0.0458	1.0375	0.2148	0.035*
H55A	0.0423	1.1828	0.2502	0.035*
H55C	0.0669	1.0674	0.2918	0.035*
O31	0.08664 (4)	0.81159 (14)	0.12503 (8)	0.0177 (3)
N31	0.09378 (5)	0.66327 (17)	0.03000 (10)	0.0142 (4)
C31	0.10621 (6)	0.7627 (2)	0.07495 (12)	0.0157 (4)
H31	0.1317	0.7988	0.0684	0.019*
C62A	0.0510 (6)	0.5987 (18)	0.0350 (9)	0.015 (3)	0.573 (9)
H62A	0.0327	0.6674	0.0526	0.017*	0.573 (9)
H62B	0.0413	0.5717	−0.0139	0.017*	0.573 (9)
C63A	0.05029 (12)	0.4770 (4)	0.0846 (3)	0.0188 (13)	0.573 (9)
H63A	0.0686	0.4090	0.0681	0.028*	0.573 (9)
H63B	0.0236	0.4397	0.0838	0.028*	0.573 (9)
H63C	0.0582	0.5041	0.1338	0.028*	0.573 (9)
C62B	0.0573 (7)	0.611 (2)	0.0368 (11)	0.008 (3)	0.427 (9)
H62C	0.0399	0.6391	−0.0047	0.010*	0.427 (9)
H62D	0.0459	0.6457	0.0812	0.010*	0.427 (9)
C63B	0.05930 (16)	0.4524 (5)	0.0400 (5)	0.0203 (18)	0.427 (9)
H63D	0.0673	0.4177	−0.0064	0.030*	0.427 (9)
H63E	0.0333	0.4167	0.0504	0.030*	0.427 (9)
H63F	0.0785	0.4250	0.0781	0.030*	0.427 (9)
C34	0.11918 (6)	0.6122 (2)	−0.02797 (12)	0.0208 (5)
H34B	0.1202	0.5133	−0.0255	0.025*
H34A	0.1464	0.6463	−0.0191	0.025*
C35	0.10425 (7)	0.6543 (2)	−0.10375 (12)	0.0195 (5)
H35C	0.0778	0.6174	−0.1138	0.029*
H35B	0.1222	0.6203	−0.1392	0.029*
H35A	0.1032	0.7523	−0.1066	0.029*
N71	0.00292 (14)	0.6014 (3)	0.23112 (17)	0.0127 (9)	0.50
O71	−0.00352 (11)	0.3800 (3)	0.1945 (3)	0.0452 (11)	0.50
C71	0.01677 (14)	0.4760 (5)	0.2177 (3)	0.0298 (12)	0.50
H71	0.0441	0.4606	0.2268	0.036*	0.50
C73	−0.04754 (13)	0.6914 (4)	0.1392 (2)	0.0164 (9)	0.50
H73C	−0.0329	0.7752	0.1340	0.025*	0.50
H73B	−0.0758	0.7085	0.1311	0.025*	0.50
H73A	−0.0389	0.6261	0.1039	0.025*	0.50
C74	0.03088 (12)	0.7117 (4)	0.2538 (2)	0.0142 (8)	0.50
H74B	0.0250	0.7916	0.2237	0.017*	0.50
H74A	0.0581	0.6829	0.2449	0.017*	0.50
C72	−0.03959 (11)	0.6351 (4)	0.2164 (2)	0.0123 (8)	0.50
H72B	−0.0478	0.7022	0.2520	0.015*	0.50
H72A	−0.0557	0.5536	0.2225	0.015*	0.50
C75	0.02860 (14)	0.7510 (5)	0.3341 (3)	0.0223 (10)	0.50
H75C	0.0017	0.7793	0.3435	0.033*	0.50
H75B	0.0469	0.8248	0.3451	0.033*	0.50
H75A	0.0358	0.6737	0.3644	0.033*	0.50

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O22	0.0068 (6)	0.0067 (6)	0.0073 (7)	−0.0001 (5)	−0.0013 (5)	0.0001 (5)
Zn1	0.00397 (9)	0.00494 (10)	0.00491 (11)	−0.00027 (7)	−0.00022 (7)	0.00011 (8)
Zn2	0.00434 (13)	0.00525 (14)	0.00413 (15)	0.00021 (10)	−0.00024 (11)	0.00001 (11)
O1	0.0052 (6)	0.0118 (7)	0.0111 (7)	−0.0037 (5)	0.0002 (5)	−0.0004 (5)
O2	0.0078 (6)	0.0130 (7)	0.0142 (8)	−0.0014 (5)	0.0028 (6)	−0.0038 (6)
O28	0.0061 (6)	0.0103 (7)	0.0074 (7)	−0.0004 (5)	−0.0016 (5)	−0.0019 (5)
O29	0.0071 (6)	0.0078 (6)	0.0064 (7)	−0.0002 (5)	0.0007 (5)	−0.0018 (5)
O21	0.0068 (6)	0.0075 (6)	0.0084 (7)	−0.0009 (5)	0.0000 (5)	0.0014 (5)
O11	0.0046 (6)	0.0056 (6)	0.0084 (7)	−0.0002 (4)	−0.0006 (5)	0.0010 (5)
O12	0.0120 (6)	0.0120 (7)	0.0103 (7)	0.0026 (5)	0.0043 (6)	0.0015 (5)
C1	0.0060 (8)	0.0074 (9)	0.0079 (10)	0.0008 (6)	−0.0010 (7)	0.0037 (7)
C2	0.0062 (8)	0.0066 (8)	0.0058 (9)	−0.0001 (6)	−0.0001 (7)	0.0020 (7)
C3	0.0069 (8)	0.0063 (9)	0.0105 (10)	−0.0014 (6)	−0.0008 (7)	−0.0013 (7)
C4	0.0079 (8)	0.0075 (9)	0.0097 (10)	0.0000 (7)	0.0021 (7)	−0.0010 (7)
C28	0.0094 (8)	0.0040 (8)	0.0055 (9)	−0.0009 (6)	−0.0001 (7)	0.0023 (7)
C25	0.0078 (8)	0.0047 (8)	0.0048 (9)	−0.0017 (6)	0.0004 (7)	0.0005 (6)
C24	0.0070 (8)	0.0090 (9)	0.0080 (10)	−0.0001 (7)	−0.0021 (7)	0.0005 (7)
C22	0.0091 (8)	0.0046 (8)	0.0068 (9)	0.0001 (6)	0.0002 (7)	0.0005 (7)
C23	0.0067 (8)	0.0074 (9)	0.0094 (10)	0.0002 (6)	0.0014 (7)	0.0003 (7)
C27	0.0079 (8)	0.0098 (9)	0.0084 (10)	−0.0013 (7)	−0.0021 (7)	0.0004 (7)
C26	0.0057 (8)	0.0100 (9)	0.0095 (10)	0.0013 (6)	0.0012 (7)	−0.0011 (7)
C21	0.0074 (8)	0.0049 (8)	0.0077 (9)	0.0016 (6)	0.0007 (7)	−0.0005 (7)
C11	0.0069 (8)	0.0066 (8)	0.0079 (10)	−0.0010 (6)	−0.0009 (7)	−0.0009 (7)
C12	0.0067 (8)	0.0064 (9)	0.0110 (10)	−0.0005 (6)	−0.0012 (7)	−0.0007 (7)
C14	0.0097 (8)	0.0074 (9)	0.0110 (10)	0.0002 (7)	−0.0018 (7)	0.0014 (7)
C13	0.0094 (8)	0.0095 (9)	0.0086 (10)	−0.0003 (7)	0.0019 (7)	0.0000 (7)
N51	0.0121 (8)	0.0157 (9)	0.0082 (9)	0.0028 (6)	0.0028 (7)	−0.0013 (7)
C52	0.0144 (9)	0.0149 (10)	0.0101 (10)	0.0045 (8)	−0.0004 (8)	0.0024 (8)
C53	0.0134 (10)	0.0227 (11)	0.0196 (12)	0.0030 (8)	−0.0032 (9)	0.0005 (9)
C54	0.0195 (10)	0.0170 (10)	0.0120 (11)	0.0102 (8)	0.0000 (8)	−0.0001 (8)
C55	0.0176 (10)	0.0342 (13)	0.0187 (13)	0.0135 (10)	0.0055 (9)	0.0016 (10)
O31	0.0223 (8)	0.0172 (8)	0.0135 (8)	0.0058 (6)	0.0008 (6)	−0.0041 (6)
N31	0.0172 (8)	0.0151 (9)	0.0100 (9)	0.0061 (7)	−0.0010 (7)	−0.0028 (7)
C31	0.0157 (10)	0.0172 (11)	0.0138 (11)	0.0062 (8)	−0.0039 (8)	−0.0017 (8)
C62A	0.005 (4)	0.016 (5)	0.022 (4)	−0.006 (3)	0.002 (3)	−0.007 (3)
C63A	0.0147 (18)	0.0115 (19)	0.030 (3)	−0.0039 (14)	−0.0019 (19)	−0.0014 (18)
C62B	0.013 (8)	0.005 (3)	0.007 (4)	−0.005 (4)	−0.003 (4)	−0.001 (3)
C63B	0.013 (2)	0.016 (3)	0.031 (5)	−0.002 (2)	−0.008 (3)	0.001 (3)
C34	0.0194 (11)	0.0242 (12)	0.0186 (13)	0.0099 (9)	0.0005 (9)	−0.0085 (9)
C35	0.0261 (11)	0.0177 (11)	0.0152 (12)	0.0060 (9)	0.0063 (9)	0.0006 (9)
N71	0.0126 (18)	0.0125 (15)	0.013 (2)	−0.0011 (14)	−0.007 (2)	0.0027 (11)
O71	0.0296 (19)	0.0121 (17)	0.092 (3)	0.0010 (15)	−0.021 (2)	−0.0040 (19)
C71	0.021 (2)	0.015 (2)	0.052 (4)	0.0049 (18)	−0.014 (2)	−0.001 (2)
C73	0.015 (2)	0.017 (2)	0.017 (2)	0.0012 (17)	−0.0019 (17)	0.0025 (17)
C74	0.0115 (19)	0.016 (2)	0.015 (2)	−0.0074 (15)	0.0014 (16)	−0.0014 (17)
C72	0.0083 (17)	0.014 (2)	0.014 (2)	−0.0020 (15)	−0.0009 (15)	0.0003 (16)
C75	0.021 (2)	0.030 (3)	0.015 (2)	−0.014 (2)	−0.0016 (19)	−0.002 (2)

Geometric parameters (Å, º)

O22—C21^i	1.256 (2)	C53—H53C	0.9600
O22—Zn2	2.0507 (12)	C53—H53A	0.9600
Zn1—O1	1.9256 (12)	C53—H53B	0.9600
Zn1—O21	1.9656 (13)	C54—C55	1.516 (3)
Zn1—O28	1.9775 (13)	C54—H54A	0.9700
Zn1—O11	1.9794 (12)	C54—H54B	0.9700
Zn2—O29^i	2.0189 (13)	C55—H55B	0.9600
Zn2—O29	2.0189 (13)	C55—H55A	0.9600
Zn2—O22^i	2.0507 (12)	C55—H55C	0.9600
Zn2—O11^i	2.2202 (12)	O31—C31	1.240 (2)
Zn2—O11	2.2202 (12)	O31—H51A	1.8609
O1—C1	1.290 (2)	N31—C31	1.326 (3)
O2—C1	1.234 (2)	N31—C62B	1.33 (2)
O28—C28	1.267 (2)	N31—C34	1.470 (3)
O29—C28	1.260 (2)	N31—C62A	1.563 (19)
O21—C21	1.275 (2)	C31—H31	0.9300
O11—C11	1.306 (2)	C62A—C63A	1.496 (16)
O12—C11	1.232 (2)	C62A—H62A	0.9700
O12—H51B	2.0253	C62A—H62B	0.9700
C1—C2	1.510 (2)	C63A—H63A	0.9600
C2—C3	1.388 (3)	C63A—H63B	0.9600
C2—C4	1.391 (2)	C63A—H63C	0.9600
C3—C4^ii	1.391 (2)	C62B—C63B	1.55 (2)
C3—H3	0.9300	C62B—H62C	0.9700
C4—C3^ii	1.391 (2)	C62B—H62D	0.9700
C4—H4	0.9300	C63B—H63D	0.9600
C28—C25	1.494 (3)	C63B—H63E	0.9600
C25—C26	1.390 (2)	C63B—H63F	0.9600
C25—C24	1.398 (2)	C34—C35	1.503 (3)
C24—C23^iii	1.385 (3)	C34—H34B	0.9700
C24—H24	0.9300	C34—H34A	0.9700
C22—C23	1.394 (2)	C35—H35C	0.9600
C22—C27	1.399 (2)	C35—H35B	0.9600
C22—C21	1.493 (3)	C35—H35A	0.9600
C23—C24^iv	1.385 (3)	N71—C71	1.337 (5)
C23—H23	0.9300	N71—C72	1.464 (6)
C27—C26^iv	1.381 (3)	N71—C74	1.471 (5)
C27—H27	0.9300	O71—C71	1.221 (5)
C26—C27^iii	1.381 (3)	O71—C71^vi	1.923 (7)
C26—H26	0.9300	O71—H63B	2.3206
C21—O22^i	1.256 (2)	C71—O71^vi	1.923 (7)
C11—C12	1.498 (2)	C71—H71	0.9300
C12—C14	1.391 (3)	C73—C72	1.523 (6)
C12—C13	1.404 (3)	C73—H73C	0.9600
C14—C13^v	1.390 (3)	C73—H73B	0.9600
C14—H14	0.9300	C73—H73A	0.9600
C13—C14^v	1.390 (3)	C74—C75	1.517 (6)
C13—H13	0.9300	C74—H74B	0.9700
N51—C54	1.494 (2)	C74—H74A	0.9700
N51—C52	1.499 (2)	C72—H72B	0.9700
N51—H51B	0.9000	C72—H72A	0.9700
N51—H51A	0.9000	C75—H75C	0.9600
C52—C53	1.516 (3)	C75—H75B	0.9600
C52—H52B	0.9700	C75—H75A	0.9600
C52—H52A	0.9700
C21^i—O22—Zn2	135.09 (12)	H53A—C53—H53B	109.5
O1—Zn1—O21	114.54 (5)	N51—C54—C55	111.36 (17)
O1—Zn1—O28	94.69 (5)	N51—C54—H54A	109.4
O21—Zn1—O28	111.82 (5)	C55—C54—H54A	109.4
O1—Zn1—O11	127.89 (5)	N51—C54—H54B	109.4
O21—Zn1—O11	99.62 (5)	C55—C54—H54B	109.4
O28—Zn1—O11	108.16 (5)	H54A—C54—H54B	108.0
O29^i—Zn2—O29	180.00 (9)	C54—C55—H55B	109.5
O29^i—Zn2—O22	93.89 (5)	C54—C55—H55A	109.5
O29—Zn2—O22	86.11 (5)	H55B—C55—H55A	109.5
O29^i—Zn2—O22^i	86.11 (5)	C54—C55—H55C	109.5
O29—Zn2—O22^i	93.89 (5)	H55B—C55—H55C	109.5
O22—Zn2—O22^i	180.00 (6)	H55A—C55—H55C	109.5
O29^i—Zn2—O11^i	90.68 (5)	C31—O31—H51A	114.4
O29—Zn2—O11^i	89.32 (5)	C31—N31—C62B	119.1 (10)
O22—Zn2—O11^i	90.14 (5)	C31—N31—C34	121.32 (18)
O22^i—Zn2—O11^i	89.86 (5)	C62B—N31—C34	119.6 (10)
O29^i—Zn2—O11	89.32 (5)	C31—N31—C62A	121.3 (7)
O29—Zn2—O11	90.68 (5)	C62B—N31—C62A	2.3 (17)
O22—Zn2—O11	89.86 (5)	C34—N31—C62A	117.3 (7)
O22^i—Zn2—O11	90.14 (5)	O31—C31—N31	125.3 (2)
O11^i—Zn2—O11	180.00 (4)	O31—C31—H31	117.3
C1—O1—Zn1	112.75 (12)	N31—C31—H31	117.3
C28—O28—Zn1	124.99 (12)	C63A—C62A—N31	113.3 (10)
C28—O29—Zn2	132.96 (12)	C63A—C62A—H62A	108.9
C21—O21—Zn1	114.67 (12)	N31—C62A—H62A	108.9
C11—O11—Zn1	112.29 (11)	C63A—C62A—H62B	108.9
C11—O11—Zn2	121.03 (11)	N31—C62A—H62B	108.9
Zn1—O11—Zn2	101.15 (5)	H62A—C62A—H62B	107.7
C11—O12—H51B	154.4	C62A—C63A—H63A	109.5
O2—C1—O1	124.13 (16)	C62A—C63A—H63B	109.5
O2—C1—C2	121.04 (17)	H63A—C63A—H63B	109.5
O1—C1—C2	114.83 (16)	C62A—C63A—H63C	109.5
C3—C2—C4	119.64 (16)	H63A—C63A—H63C	109.5
C3—C2—C1	120.64 (16)	H63B—C63A—H63C	109.5
C4—C2—C1	119.70 (17)	N31—C62B—C63B	110.4 (15)
C2—C3—C4^ii	120.56 (17)	N31—C62B—H62C	109.6
C2—C3—H3	119.7	C63B—C62B—H62C	109.6
C4^ii—C3—H3	119.7	N31—C62B—H62D	109.6
C3^ii—C4—C2	119.81 (17)	C63B—C62B—H62D	109.6
C3^ii—C4—H4	120.1	H62C—C62B—H62D	108.1
C2—C4—H4	120.1	C62B—C63B—H63D	109.5
O29—C28—O28	126.46 (17)	C62B—C63B—H63E	109.5
O29—C28—C25	116.75 (15)	H63D—C63B—H63E	109.5
O28—C28—C25	116.80 (16)	C62B—C63B—H63F	109.5
C26—C25—C24	119.71 (17)	H63D—C63B—H63F	109.5
C26—C25—C28	119.84 (16)	H63E—C63B—H63F	109.5
C24—C25—C28	120.44 (16)	N31—C34—C35	112.95 (17)
C23^iii—C24—C25	119.86 (17)	N31—C34—H34B	109.0
C23^iii—C24—H24	120.1	C35—C34—H34B	109.0
C25—C24—H24	120.1	N31—C34—H34A	109.0
C23—C22—C27	119.72 (17)	C35—C34—H34A	109.0
C23—C22—C21	120.86 (16)	H34B—C34—H34A	107.8
C27—C22—C21	119.41 (16)	C34—C35—H35C	109.5
C24^iv—C23—C22	120.27 (17)	C34—C35—H35B	109.5
C24^iv—C23—H23	119.9	H35C—C35—H35B	109.5
C22—C23—H23	119.9	C34—C35—H35A	109.5
C26^iv—C27—C22	119.85 (17)	H35C—C35—H35A	109.5
C26^iv—C27—H27	120.1	H35B—C35—H35A	109.5
C22—C27—H27	120.1	C71—N71—C72	120.7 (4)
C27^iii—C26—C25	120.57 (17)	C71—N71—C74	120.4 (4)
C27^iii—C26—H26	119.7	C72—N71—C74	118.6 (3)
C25—C26—H26	119.7	C71—O71—C71^vi	58.7 (4)
O22^i—C21—O21	124.72 (17)	C71—O71—H63B	82.9
O22^i—C21—C22	118.32 (16)	C71^vi—O71—H63B	135.4
O21—C21—C22	116.94 (16)	O71—C71—N71	125.4 (4)
O12—C11—O11	123.40 (17)	O71—C71—O71^vi	76.6 (4)
O12—C11—C12	120.21 (16)	N71—C71—O71^vi	101.7 (4)
O11—C11—C12	116.32 (16)	O71—C71—H71	117.3
C14—C12—C13	120.23 (17)	N71—C71—H71	117.3
C14—C12—C11	120.71 (17)	O71^vi—C71—H71	91.9
C13—C12—C11	119.04 (17)	C72—C73—H73C	109.5
C13^v—C14—C12	120.05 (17)	C72—C73—H73B	109.5
C13^v—C14—H14	120.0	H73C—C73—H73B	109.5
C12—C14—H14	120.0	C72—C73—H73A	109.5
C14^v—C13—C12	119.72 (18)	H73C—C73—H73A	109.5
C14^v—C13—H13	120.1	H73B—C73—H73A	109.5
C12—C13—H13	120.1	N71—C74—C75	113.4 (3)
C54—N51—C52	116.56 (16)	N71—C74—H74B	108.9
C54—N51—H51B	108.2	C75—C74—H74B	108.9
C52—N51—H51B	108.2	N71—C74—H74A	108.9
C54—N51—H51A	108.2	C75—C74—H74A	108.9
C52—N51—H51A	108.2	H74B—C74—H74A	107.7
H51B—N51—H51A	107.3	N71—C72—C73	112.1 (3)
N51—C52—C53	112.93 (16)	N71—C72—H72B	109.2
N51—C52—H52B	109.0	C73—C72—H72B	109.2
C53—C52—H52B	109.0	N71—C72—H72A	109.2
N51—C52—H52A	109.0	C73—C72—H72A	109.2
C53—C52—H52A	109.0	H72B—C72—H72A	107.9
H52B—C52—H52A	107.8	C74—C75—H75C	109.5
C52—C53—H53C	109.5	C74—C75—H75B	109.5
C52—C53—H53A	109.5	H75C—C75—H75B	109.5
H53C—C53—H53A	109.5	C74—C75—H75A	109.5
C52—C53—H53B	109.5	H75C—C75—H75A	109.5
H53C—C53—H53B	109.5	H75B—C75—H75A	109.5
C21^i—O22—Zn2—O29^i	114.33 (17)	C27—C22—C23—C24^iv	−1.6 (3)
C21^i—O22—Zn2—O29	−65.67 (17)	C21—C22—C23—C24^iv	177.38 (16)
C21^i—O22—Zn2—O11^i	23.64 (17)	C23—C22—C27—C26^iv	0.9 (3)
C21^i—O22—Zn2—O11	−156.36 (17)	C21—C22—C27—C26^iv	−178.09 (17)
O21—Zn1—O1—C1	59.46 (13)	C24—C25—C26—C27^iii	1.1 (3)
O28—Zn1—O1—C1	176.04 (12)	C28—C25—C26—C27^iii	−177.95 (17)
O11—Zn1—O1—C1	−66.57 (14)	Zn1—O21—C21—O22^i	−1.9 (2)
O1—Zn1—O28—C28	142.02 (14)	Zn1—O21—C21—C22	179.24 (12)
O21—Zn1—O28—C28	−99.18 (14)	C23—C22—C21—O22^i	−174.74 (17)
O11—Zn1—O28—C28	9.53 (15)	C27—C22—C21—O22^i	4.3 (3)
O22—Zn2—O29—C28	−143.60 (16)	C23—C22—C21—O21	4.2 (3)
O22^i—Zn2—O29—C28	36.40 (16)	C27—C22—C21—O21	−176.80 (16)
O11^i—Zn2—O29—C28	126.21 (16)	H51B—O12—C11—O11	4.6
O11—Zn2—O29—C28	−53.79 (16)	H51B—O12—C11—C12	−172.4
O1—Zn1—O21—C21	161.93 (12)	Zn1—O11—C11—O12	−23.4 (2)
O28—Zn1—O21—C21	55.69 (13)	Zn2—O11—C11—O12	96.00 (19)
O11—Zn1—O21—C21	−58.41 (13)	Zn1—O11—C11—C12	153.77 (12)
O1—Zn1—O11—C11	−27.62 (14)	Zn2—O11—C11—C12	−86.86 (17)
O21—Zn1—O11—C11	−159.35 (12)	O12—C11—C12—C14	175.44 (17)
O28—Zn1—O11—C11	83.75 (12)	O11—C11—C12—C14	−1.8 (2)
O1—Zn1—O11—Zn2	−158.05 (6)	O12—C11—C12—C13	−2.9 (3)
O21—Zn1—O11—Zn2	70.21 (6)	O11—C11—C12—C13	179.84 (16)
O28—Zn1—O11—Zn2	−46.69 (6)	C13—C12—C14—C13^v	−0.3 (3)
O29^i—Zn2—O11—C11	111.50 (13)	C11—C12—C14—C13^v	−178.59 (16)
O29—Zn2—O11—C11	−68.50 (13)	C14—C12—C13—C14^v	0.3 (3)
O22—Zn2—O11—C11	17.61 (13)	C11—C12—C13—C14^v	178.62 (16)
O22^i—Zn2—O11—C11	−162.39 (13)	C54—N51—C52—C53	−64.7 (2)
O29^i—Zn2—O11—Zn1	−123.76 (6)	C52—N51—C54—C55	−69.3 (2)
O29—Zn2—O11—Zn1	56.24 (6)	H51A—O31—C31—N31	−171.2
O22—Zn2—O11—Zn1	142.34 (6)	C62B—N31—C31—O31	1.3 (9)
O22^i—Zn2—O11—Zn1	−37.66 (6)	C34—N31—C31—O31	179.9 (2)
Zn1—O1—C1—O2	9.8 (2)	C62A—N31—C31—O31	1.8 (7)
Zn1—O1—C1—C2	−169.70 (11)	C31—N31—C62A—C63A	−91.3 (12)
O2—C1—C2—C3	−173.39 (17)	C34—N31—C62A—C63A	90.5 (12)
O1—C1—C2—C3	6.1 (2)	C31—N31—C62B—C63B	−130.1 (11)
O2—C1—C2—C4	5.1 (3)	C34—N31—C62B—C63B	51.3 (14)
O1—C1—C2—C4	−175.37 (16)	C31—N31—C34—C35	−108.1 (2)
C4—C2—C3—C4^ii	0.3 (3)	C62B—N31—C34—C35	70.5 (9)
C1—C2—C3—C4^ii	178.87 (17)	C62A—N31—C34—C35	70.1 (7)
C3—C2—C4—C3^ii	−0.3 (3)	C71^vi—O71—C71—N71	−55.6 (5)
C1—C2—C4—C3^ii	−178.88 (17)	H63B—O71—C71—N71	100.7
Zn2—O29—C28—O28	15.8 (3)	C71^vi—O71—C71—O71^vi	39.3 (2)
Zn2—O29—C28—C25	−164.36 (11)	H63B—O71—C71—O71^vi	−164.4
Zn1—O28—C28—O29	14.0 (3)	C72—N71—C71—O71	−1.6 (8)
Zn1—O28—C28—C25	−165.86 (11)	C74—N71—C71—O71	−175.4 (5)
O29—C28—C25—C26	−17.1 (2)	C72—N71—C71—O71^vi	−83.3 (4)
O28—C28—C25—C26	162.78 (17)	C74—N71—C71—O71^vi	102.9 (4)
O29—C28—C25—C24	163.90 (17)	C71—N71—C74—C75	−107.7 (5)
O28—C28—C25—C24	−16.2 (2)	C72—N71—C74—C75	78.4 (5)
C26—C25—C24—C23^iii	−0.4 (3)	C71—N71—C72—C73	−91.3 (5)
C28—C25—C24—C23^iii	178.64 (16)	C74—N71—C72—C73	82.6 (4)

Symmetry codes: (i) −x+1/2, −y+5/2, −z; (ii) −x, −y+2, −z; (iii) x, −y+3, z+1/2; (iv) x, −y+3, z−1/2; (v) −x+1/2, −y+3/2, −z; (vi) −x, y, −z+1/2.

(ZnBDCDEF_100K)

Crystal data

C27.50H36.50N2.50O9.50Zn1.50	F(000) = 2720
Mr = 652.15	Dx = 1.457 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 9872 reflections
a = 33.3307 (5) Å	θ = 2.2–27.7°
b = 9.8105 (1) Å	µ = 1.28 mm^−1
c = 18.1988 (3) Å	T = 100 K
β = 92.552 (1)°	Rhombic, white colourless
V = 5944.94 (15) Å^3	0.30 × 0.25 × 0.25 mm
Z = 8

Data collection

Bruker SMART 1K CCD area-detector diffractometer	9010 independent reflections
Radiation source: sealed X-ray tube, SMART 1k	5722 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.000
ω and π scans	θmax = 31.0°, θmin = 2.2°
Absorption correction: multi-scan (SADABS; Sheldrick, 1997)	h = −47→48
Tmin = 0.864, Tmax = 1.000	k = 0→14
9010 measured reflections	l = 0→26

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.061	H-atom parameters constrained
wR(F^2) = 0.117	w = 1/[σ^2(Fo^2) + (0.0557P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max < 0.001
9010 reflections	Δρmax = 0.64 e Å^−3
430 parameters	Δρmin = −0.61 e Å^−3
0 restraints	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.00052 (9)

Special details

Experimental. The absorbtion correction was done with SADABS, mu*r. The radius was calculated from the estimation of the crystal being a sphere. The mu coefficient is calculated from the program FPrime (Program FPrime for Windows 1.0 for calculating real and anomalous X-ray dispersion coefficients, R·B. Von Dreele, 1994).

The _exptl_absorpt_correction_T_min ······ is given as: Ratio of minimum to maximum apparent transmission: from SADABS. And _exptl_absorpt_correction_T_max 1.00000 is set to unity

The data collection nominally covered over a full sphere of reciprocal space, by a combination of sets of ω scans and π scan. No sign of crystal decay was observed.

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.

The Alert level A PLAT772_ALERT_2_A Suspect O—H Bond in CIF: O12 –H51B PLAT772_ALERT_2_A Suspect O—H Bond in CIF: O31 –H51A PLAT772_ALERT_2_A Suspect O—H Bond in CIF: O71 –H33A is hydrogen bonds between the main framework and solvent molecules, and between solvent molecules.

The Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ······. 0.95

is due to weak high order reflections

The Alert level C in the CHECKCIF routine is due to the disorder of the solvent molecules. The disorder leads to problems with ADP's and convergence.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1	0.153428 (9)	0.30091 (3)	−0.003325 (16)	0.00748 (9)
Zn2	0.2500	0.2500	0.0000	0.00700 (11)
O1	0.10079 (6)	0.3574 (2)	0.02425 (10)	0.0154 (5)
O2	0.10200 (6)	0.4986 (2)	−0.07144 (11)	0.0203 (5)
O11	0.20302 (5)	0.4123 (2)	−0.00799 (9)	0.0093 (4)
O12	0.18349 (6)	0.5170 (2)	0.09336 (10)	0.0169 (5)
O21	0.15408 (6)	0.2103 (2)	−0.09958 (10)	0.0128 (4)
O22	0.28608 (6)	0.3767 (2)	0.06371 (9)	0.0110 (4)
O28	0.16112 (6)	0.1699 (2)	0.07882 (10)	0.0139 (5)
O29	0.22834 (6)	0.18296 (19)	0.09569 (9)	0.0105 (4)
C1	0.08433 (8)	0.4443 (3)	−0.02107 (14)	0.0115 (6)
C2	0.04061 (8)	0.4736 (3)	−0.00995 (14)	0.0110 (6)
C3	0.02049 (9)	0.5723 (3)	−0.05179 (14)	0.0139 (6)
H3	0.0342	0.6216	−0.0864	0.017*
C4	0.01988 (8)	0.4019 (3)	0.04240 (15)	0.0137 (6)
H4	0.0332	0.3363	0.0712	0.016*
C11	0.20352 (8)	0.5141 (3)	0.03773 (14)	0.0111 (6)
C12	0.22805 (9)	0.6349 (3)	0.01815 (15)	0.0144 (6)
C13	0.22981 (9)	0.7474 (3)	0.06544 (16)	0.0161 (6)
H13	0.2163	0.7455	0.1090	0.019*
C14	0.24823 (9)	0.6383 (3)	−0.04718 (16)	0.0170 (7)
H14	0.2470	0.5637	−0.0787	0.020*
C21	0.18550 (8)	0.1398 (3)	−0.10984 (14)	0.0109 (6)
C22	0.18782 (8)	0.0700 (3)	−0.18305 (14)	0.0104 (6)
C23	0.15580 (9)	0.0757 (3)	−0.23465 (15)	0.0149 (6)
H23	0.1332	0.1268	−0.2249	0.018*
C24	0.15751 (9)	−0.0054 (3)	0.19953 (15)	0.0141 (6)
H24	0.1358	−0.0074	0.1657	0.017*
C25	0.19191 (8)	0.0685 (3)	0.18423 (14)	0.0103 (6)
C26	0.22398 (9)	0.0710 (3)	0.23486 (15)	0.0154 (6)
H26	0.2470	0.1194	0.2244	0.018*
C27	0.22227 (9)	−0.0024 (3)	−0.19895 (15)	0.0161 (7)
H27	0.2441	−0.0046	−0.1652	0.019*
C28	0.19407 (8)	0.1467 (3)	0.11358 (14)	0.0098 (6)
N31	0.09417 (8)	0.8375 (3)	0.03085 (14)	0.0216 (6)
O31	0.08693 (7)	0.6888 (2)	0.12542 (12)	0.0285 (6)
C31	0.10660 (11)	0.7382 (4)	0.07522 (17)	0.0262 (8)
H31	0.1320	0.7024	0.0685	0.031*
C32B	0.0503 (10)	0.894 (3)	0.0386 (14)	0.029 (6)	0.443 (19)
H32C	0.0328	0.8699	−0.0034	0.035*	0.443 (19)
H32D	0.0386	0.8622	0.0834	0.035*	0.443 (19)
C32A	0.0568 (7)	0.896 (2)	0.0345 (8)	0.018 (4)	0.557 (19)
H32A	0.0386	0.8260	0.0503	0.022*	0.557 (19)
H32B	0.0480	0.9211	−0.0152	0.022*	0.557 (19)
C33A	0.0501 (3)	1.0243 (8)	0.0841 (7)	0.035 (3)	0.557 (19)
H33A	0.0223	1.0500	0.0806	0.052*	0.557 (19)
H33B	0.0662	1.0985	0.0678	0.052*	0.557 (19)
H33C	0.0577	1.0027	0.1343	0.052*	0.557 (19)
C33B	0.0587 (3)	1.0445 (10)	0.0413 (9)	0.033 (3)	0.443 (19)
H33D	0.0810	1.0619	0.0751	0.050*	0.443 (19)
H33E	0.0354	1.0917	0.0574	0.050*	0.443 (19)
H33F	0.0649	1.0759	−0.0068	0.050*	0.443 (19)
C34	0.12003 (11)	0.8880 (4)	−0.02687 (18)	0.0343 (9)
H34A	0.1470	0.8529	−0.0180	0.041*
H34B	0.1213	0.9867	−0.0245	0.041*
C35	0.10462 (12)	0.8455 (4)	−0.10278 (18)	0.0367 (10)
H35A	0.1028	0.7479	−0.1051	0.055*
H35B	0.1227	0.8772	−0.1386	0.055*
H35C	0.0785	0.8844	−0.1129	0.055*
N51	0.12396 (8)	0.4687 (3)	0.19293 (12)	0.0200 (6)
H51A	0.1093	0.5332	0.1691	0.024*
H51B	0.1428	0.4405	0.1624	0.024*
C52	0.14478 (10)	0.5328 (4)	0.25883 (17)	0.0242 (8)
H52A	0.1248	0.5609	0.2929	0.029*
H52B	0.1588	0.6139	0.2434	0.029*
C53	0.17431 (11)	0.4396 (4)	0.29809 (19)	0.0384 (10)
H53B	0.1602	0.3653	0.3196	0.058*
H53A	0.1889	0.4893	0.3361	0.058*
H53C	0.1927	0.4045	0.2637	0.058*
C54	0.09721 (10)	0.3514 (4)	0.20744 (16)	0.0255 (8)
H54B	0.1116	0.2861	0.2388	0.031*
H54A	0.0898	0.3063	0.1614	0.031*
C55	0.05949 (11)	0.3969 (4)	0.24429 (19)	0.0386 (10)
H55C	0.0668	0.4405	0.2902	0.058*
H55A	0.0430	0.3190	0.2532	0.058*
H55B	0.0449	0.4599	0.2128	0.058*
O71	−0.00371 (19)	1.1203 (6)	0.1950 (4)	0.0658 (19)	0.50
N71	0.0039 (2)	0.9007 (5)	0.2317 (3)	0.0201 (14)	0.50
C71	0.0165 (3)	1.0248 (9)	0.2189 (5)	0.045 (2)	0.50
H71	0.0437	1.0418	0.2290	0.054*	0.50
C72	−0.0388 (2)	0.8668 (8)	0.2174 (4)	0.0252 (16)	0.50
H72A	−0.0548	0.9484	0.2227	0.030*	0.50
H72B	−0.0469	0.8014	0.2538	0.030*	0.50
C75	0.0296 (3)	0.7558 (11)	0.3346 (4)	0.044 (2)	0.50
H75A	0.0312	0.8375	0.3636	0.065*	0.50
H75B	0.0515	0.6965	0.3489	0.065*	0.50
H75C	0.0046	0.7106	0.3425	0.065*	0.50
C74	0.0318 (2)	0.7918 (9)	0.2541 (4)	0.0334 (19)	0.50
H74A	0.0590	0.8204	0.2446	0.040*	0.50
H74B	0.0259	0.7114	0.2247	0.040*	0.50
C73	−0.0470 (3)	0.8077 (10)	0.1411 (4)	0.035 (2)	0.50
H73A	−0.0386	0.8715	0.1048	0.052*	0.50
H73B	−0.0752	0.7901	0.1337	0.052*	0.50
H73C	−0.0324	0.7241	0.1365	0.052*	0.50

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.00551 (17)	0.00938 (18)	0.00759 (15)	0.00084 (14)	0.00078 (11)	−0.00028 (13)
Zn2	0.0062 (2)	0.0086 (2)	0.0062 (2)	−0.00050 (19)	0.00048 (16)	0.00001 (17)
O1	0.0087 (11)	0.0214 (12)	0.0161 (10)	0.0066 (9)	0.0017 (8)	0.0031 (9)
O2	0.0121 (12)	0.0248 (13)	0.0245 (11)	0.0014 (10)	0.0079 (9)	0.0073 (10)
O11	0.0064 (10)	0.0079 (11)	0.0134 (9)	−0.0008 (8)	0.0001 (7)	−0.0007 (8)
O12	0.0182 (12)	0.0180 (12)	0.0151 (10)	−0.0040 (9)	0.0069 (8)	−0.0028 (9)
O21	0.0102 (11)	0.0160 (11)	0.0121 (9)	0.0020 (9)	0.0003 (8)	−0.0019 (8)
O22	0.0088 (10)	0.0123 (11)	0.0117 (9)	−0.0009 (8)	−0.0031 (8)	−0.0020 (8)
O28	0.0118 (11)	0.0174 (12)	0.0123 (9)	0.0021 (9)	−0.0002 (8)	0.0076 (8)
O29	0.0086 (10)	0.0146 (11)	0.0083 (8)	0.0001 (8)	0.0015 (7)	0.0012 (8)
C1	0.0094 (15)	0.0101 (15)	0.0146 (13)	0.0027 (12)	−0.0017 (11)	−0.0053 (11)
C2	0.0093 (15)	0.0138 (16)	0.0098 (13)	0.0021 (12)	0.0004 (10)	−0.0039 (11)
C3	0.0139 (16)	0.0150 (16)	0.0130 (13)	−0.0016 (13)	0.0041 (11)	0.0012 (12)
C4	0.0123 (16)	0.0124 (16)	0.0162 (14)	0.0051 (13)	0.0000 (11)	0.0022 (12)
C11	0.0099 (15)	0.0097 (15)	0.0133 (13)	0.0022 (12)	−0.0030 (11)	0.0002 (11)
C12	0.0111 (16)	0.0125 (16)	0.0194 (14)	0.0057 (13)	0.0000 (11)	0.0013 (12)
C13	0.0164 (17)	0.0151 (16)	0.0170 (14)	−0.0011 (14)	0.0015 (12)	0.0000 (13)
C14	0.0192 (17)	0.0120 (16)	0.0198 (14)	0.0008 (13)	0.0009 (12)	−0.0043 (13)
C21	0.0139 (16)	0.0075 (14)	0.0116 (13)	−0.0062 (12)	0.0025 (11)	−0.0002 (11)
C22	0.0116 (15)	0.0090 (15)	0.0109 (12)	−0.0017 (12)	0.0020 (11)	−0.0001 (11)
C23	0.0131 (16)	0.0158 (16)	0.0160 (14)	0.0015 (13)	0.0018 (12)	−0.0050 (12)
C24	0.0110 (16)	0.0172 (17)	0.0139 (13)	0.0003 (13)	−0.0025 (11)	0.0029 (12)
C25	0.0116 (15)	0.0093 (15)	0.0103 (12)	0.0024 (12)	0.0025 (11)	−0.0003 (11)
C26	0.0084 (15)	0.0215 (18)	0.0160 (14)	−0.0034 (13)	−0.0013 (11)	0.0063 (13)
C27	0.0103 (16)	0.0230 (18)	0.0144 (13)	0.0023 (13)	−0.0046 (11)	−0.0035 (13)
C28	0.0128 (16)	0.0069 (14)	0.0097 (12)	0.0008 (12)	0.0006 (11)	−0.0016 (11)
N31	0.0236 (16)	0.0201 (16)	0.0210 (13)	−0.0065 (12)	−0.0005 (11)	0.0055 (11)
O31	0.0364 (15)	0.0265 (14)	0.0226 (12)	−0.0010 (12)	0.0025 (10)	0.0093 (10)
C31	0.024 (2)	0.027 (2)	0.0265 (17)	−0.0043 (16)	−0.0054 (14)	−0.0008 (15)
C32B	0.015 (9)	0.026 (9)	0.049 (10)	−0.010 (6)	0.019 (6)	−0.002 (7)
C32A	0.017 (8)	0.022 (7)	0.015 (5)	0.001 (5)	−0.002 (5)	0.010 (4)
C33A	0.031 (4)	0.024 (4)	0.049 (6)	0.009 (3)	−0.003 (4)	0.004 (4)
C33B	0.028 (6)	0.023 (5)	0.048 (8)	0.009 (4)	−0.016 (5)	−0.008 (5)
C34	0.037 (2)	0.033 (2)	0.033 (2)	−0.0163 (18)	0.0028 (16)	0.0118 (16)
C35	0.056 (3)	0.029 (2)	0.0263 (18)	−0.015 (2)	0.0138 (17)	0.0013 (16)
N51	0.0219 (16)	0.0248 (16)	0.0137 (12)	−0.0014 (12)	0.0058 (11)	0.0020 (11)
C52	0.0215 (19)	0.029 (2)	0.0224 (16)	−0.0069 (15)	0.0033 (13)	−0.0044 (14)
C53	0.027 (2)	0.052 (3)	0.035 (2)	−0.0056 (19)	−0.0077 (16)	0.0056 (19)
C54	0.032 (2)	0.029 (2)	0.0163 (15)	−0.0123 (16)	0.0011 (13)	0.0046 (14)
C55	0.031 (2)	0.056 (3)	0.0294 (19)	−0.018 (2)	0.0122 (16)	−0.0043 (18)
O71	0.054 (4)	0.027 (4)	0.115 (6)	−0.001 (3)	−0.003 (4)	−0.002 (4)
N71	0.010 (3)	0.021 (3)	0.028 (4)	0.003 (3)	−0.003 (3)	−0.004 (2)
C71	0.034 (5)	0.033 (5)	0.068 (6)	−0.007 (4)	−0.010 (4)	−0.005 (4)
C72	0.026 (4)	0.025 (4)	0.024 (4)	−0.004 (3)	0.001 (3)	0.004 (3)
C75	0.040 (6)	0.060 (7)	0.031 (5)	0.021 (5)	0.000 (4)	0.005 (4)
C74	0.031 (5)	0.044 (5)	0.026 (4)	0.016 (4)	0.006 (3)	0.008 (4)
C73	0.024 (5)	0.045 (6)	0.036 (5)	−0.005 (4)	−0.004 (3)	−0.012 (4)

Geometric parameters (Å, º)

Zn1—O1	1.9276 (19)	C31—H31	0.9300
Zn1—O21	1.9655 (18)	C32B—C33B	1.50 (4)
Zn1—O28	1.9792 (18)	C32B—H32C	0.9700
Zn1—O11	1.9866 (18)	C32B—H32D	0.9700
Zn2—O29^i	2.0245 (17)	C32A—C33A	1.57 (3)
Zn2—O29	2.0245 (17)	C32A—H32A	0.9700
Zn2—O22	2.0526 (18)	C32A—H32B	0.9700
Zn2—O22^i	2.0526 (18)	C33A—H33A	0.9600
Zn2—O11^i	2.2335 (19)	C33A—H33B	0.9600
Zn2—O11	2.2335 (19)	C33A—H33C	0.9600
O1—C1	1.291 (3)	C33B—H33D	0.9600
O2—C1	1.232 (3)	C33B—H33E	0.9600
O11—C11	1.299 (3)	C33B—H33F	0.9600
O12—C11	1.238 (3)	C34—C35	1.511 (5)
O12—H51B	2.0329	C34—H34A	0.9700
O21—C21	1.275 (3)	C34—H34B	0.9700
O22—C21^i	1.248 (3)	C35—H35A	0.9600
O28—C28	1.264 (3)	C35—H35B	0.9600
O29—C28	1.253 (3)	C35—H35C	0.9600
C1—C2	1.508 (4)	N51—C54	1.487 (4)
C2—C3	1.386 (4)	N51—C52	1.497 (4)
C2—C4	1.392 (4)	N51—H51A	0.9000
C3—C4^ii	1.387 (4)	N51—H51B	0.9000
C3—H3	0.9300	C52—C53	1.501 (5)
C4—C3^ii	1.387 (4)	C52—H52A	0.9700
C4—H4	0.9300	C52—H52B	0.9700
C11—C12	1.492 (4)	C53—H53B	0.9600
C12—C14	1.392 (4)	C53—H53A	0.9600
C12—C13	1.399 (4)	C53—H53C	0.9600
C13—C14^iii	1.388 (4)	C54—C55	1.518 (5)
C13—H13	0.9300	C54—H54B	0.9700
C14—C13^iii	1.388 (4)	C54—H54A	0.9700
C14—H14	0.9300	C55—H55C	0.9600
C21—O22^i	1.248 (3)	C55—H55A	0.9600
C21—C22	1.503 (4)	C55—H55B	0.9600
C22—C27	1.392 (4)	O71—C71	1.223 (9)
C22—C23	1.391 (4)	O71—C71^vi	1.891 (10)
C23—C24^iv	1.385 (4)	O71—H33A	2.3915
C23—H23	0.9300	N71—C71	1.312 (9)
C24—C23^v	1.385 (4)	N71—C74	1.463 (10)
C24—C25	1.395 (4)	N71—C72	1.471 (10)
C24—H24	0.9300	C71—H71	0.9300
C25—C26	1.380 (4)	C72—C73	1.519 (10)
C25—C28	1.502 (4)	C72—H72A	0.9700
C26—C27^v	1.383 (4)	C72—H72B	0.9700
C26—H26	0.9300	C75—C74	1.513 (10)
C27—C26^iv	1.383 (4)	C75—H75A	0.9600
C27—H27	0.9300	C75—H75B	0.9600
N31—C31	1.320 (4)	C75—H75C	0.9600
N31—C32A	1.38 (2)	C74—H74A	0.9700
N31—C34	1.474 (4)	C74—H74B	0.9700
N31—C32B	1.58 (3)	C73—H73A	0.9600
O31—C31	1.246 (4)	C73—H73B	0.9600
O31—H51A	1.8611	C73—H73C	0.9600
O1—Zn1—O21	114.11 (8)	C26^iv—C27—C22	119.7 (3)
O1—Zn1—O28	94.52 (8)	C26^iv—C27—H27	120.1
O21—Zn1—O28	111.92 (8)	C22—C27—H27	120.1
O1—Zn1—O11	128.43 (9)	O29—C28—O28	126.9 (2)
O21—Zn1—O11	99.70 (8)	O29—C28—C25	116.5 (2)
O28—Zn1—O11	108.03 (8)	O28—C28—C25	116.6 (2)
O29^i—Zn2—O29	180.00 (15)	C31—N31—C32A	122.6 (8)
O29^i—Zn2—O22	93.82 (7)	C31—N31—C34	120.4 (3)
O29—Zn2—O22	86.18 (7)	C32A—N31—C34	116.9 (8)
O29^i—Zn2—O22^i	86.18 (7)	C31—N31—C32B	118.2 (10)
O29—Zn2—O22^i	93.82 (7)	C32A—N31—C32B	4.7 (19)
O22—Zn2—O22^i	180.00 (15)	C34—N31—C32B	121.3 (10)
O29^i—Zn2—O11^i	90.68 (7)	C31—O31—H51A	114.8
O29—Zn2—O11^i	89.32 (7)	O31—C31—N31	125.1 (3)
O22—Zn2—O11^i	90.21 (7)	O31—C31—H31	117.5
O22^i—Zn2—O11^i	89.79 (7)	N31—C31—H31	117.5
O29^i—Zn2—O11	89.32 (7)	C33B—C32B—N31	100 (2)
O29—Zn2—O11	90.68 (7)	C33B—C32B—H32C	111.7
O22—Zn2—O11	89.79 (7)	N31—C32B—H32C	111.7
O22^i—Zn2—O11	90.21 (7)	C33B—C32B—H32D	111.7
O11^i—Zn2—O11	180.00 (7)	N31—C32B—H32D	111.7
C1—O1—Zn1	112.91 (17)	H32C—C32B—H32D	109.5
C11—O11—Zn1	112.48 (17)	N31—C32A—C33A	121.0 (15)
C11—O11—Zn2	121.15 (16)	N31—C32A—H32A	107.1
Zn1—O11—Zn2	100.79 (8)	C33A—C32A—H32A	107.1
C11—O12—H51B	153.7	N31—C32A—H32B	107.1
C21—O21—Zn1	114.68 (17)	C33A—C32A—H32B	107.1
C21^i—O22—Zn2	135.17 (19)	H32A—C32A—H32B	106.8
C28—O28—Zn1	125.16 (18)	N31—C34—C35	111.9 (3)
C28—O29—Zn2	132.83 (17)	N31—C34—H34A	109.2
O2—C1—O1	123.8 (3)	C35—C34—H34A	109.2
O2—C1—C2	120.9 (3)	N31—C34—H34B	109.2
O1—C1—C2	115.2 (2)	C35—C34—H34B	109.2
C3—C2—C4	119.1 (3)	H34A—C34—H34B	107.9
C3—C2—C1	120.4 (2)	C54—N51—C52	116.3 (2)
C4—C2—C1	120.5 (3)	C54—N51—H51A	108.2
C4^ii—C3—C2	120.5 (3)	C52—N51—H51A	108.2
C4^ii—C3—H3	119.7	C54—N51—H51B	108.2
C2—C3—H3	119.7	C52—N51—H51B	108.2
C3^ii—C4—C2	120.4 (3)	H51A—N51—H51B	107.4
C3^ii—C4—H4	119.8	N51—C52—C53	113.3 (3)
C2—C4—H4	119.8	N51—C52—H52A	108.9
O12—C11—O11	123.3 (3)	C53—C52—H52A	108.9
O12—C11—C12	119.9 (3)	N51—C52—H52B	108.9
O11—C11—C12	116.7 (2)	C53—C52—H52B	108.9
C14—C12—C13	119.9 (3)	H52A—C52—H52B	107.7
C14—C12—C11	120.9 (3)	N51—C54—C55	111.5 (3)
C13—C12—C11	119.2 (2)	N51—C54—H54B	109.3
C14^iii—C13—C12	119.9 (3)	C55—C54—H54B	109.3
C14^iii—C13—H13	120.1	N51—C54—H54A	109.3
C12—C13—H13	120.1	C55—C54—H54A	109.3
C13^iii—C14—C12	120.3 (3)	H54B—C54—H54A	108.0
C13^iii—C14—H14	119.9	C71—O71—C71^vi	57.8 (7)
C12—C14—H14	119.9	C71—N71—C74	121.4 (7)
O22^i—C21—O21	125.1 (2)	C71—N71—C72	119.6 (7)
O22^i—C21—C22	118.0 (3)	C74—N71—C72	118.8 (6)
O21—C21—C22	116.9 (2)	O71—C71—N71	126.7 (8)
C27—C22—C23	119.7 (2)	O71—C71—H71	116.7
C27—C22—C21	119.5 (2)	N71—C71—H71	116.7
C23—C22—C21	120.8 (2)	N71—C72—C73	112.4 (6)
C24^iv—C23—C22	120.3 (3)	N71—C72—H72A	109.1
C24^iv—C23—H23	119.9	C73—C72—H72A	109.1
C22—C23—H23	119.9	N71—C72—H72B	109.1
C23^v—C24—C25	119.8 (3)	C73—C72—H72B	109.1
C23^v—C24—H24	120.1	H72A—C72—H72B	107.8
C25—C24—H24	120.1	N71—C74—C75	112.5 (6)
C26—C25—C24	119.7 (3)	N71—C74—H74A	109.1
C26—C25—C28	119.8 (2)	C75—C74—H74A	109.1
C24—C25—C28	120.5 (3)	N71—C74—H74B	109.1
C25—C26—C27^v	120.8 (3)	C75—C74—H74B	109.1
C25—C26—H26	119.6	H74A—C74—H74B	107.8
C27^v—C26—H26	119.6
O21—Zn1—O1—C1	−61.0 (2)	O12—C11—C12—C13	3.5 (4)
O28—Zn1—O1—C1	−177.41 (19)	O11—C11—C12—C13	−179.8 (3)
O11—Zn1—O1—C1	65.3 (2)	C14—C12—C13—C14^iii	−0.2 (5)
O1—Zn1—O11—C11	27.9 (2)	C11—C12—C13—C14^iii	−178.6 (3)
O21—Zn1—O11—C11	159.59 (17)	C13—C12—C14—C13^iii	0.2 (5)
O28—Zn1—O11—C11	−83.42 (18)	C11—C12—C14—C13^iii	178.5 (3)
O1—Zn1—O11—Zn2	158.37 (8)	Zn1—O21—C21—O22^i	1.9 (4)
O21—Zn1—O11—Zn2	−69.97 (8)	Zn1—O21—C21—C22	−179.10 (18)
O28—Zn1—O11—Zn2	47.03 (9)	O22^i—C21—C22—C27	−4.3 (4)
O29^i—Zn2—O11—C11	−111.4 (2)	O21—C21—C22—C27	176.6 (3)
O29—Zn2—O11—C11	68.6 (2)	O22^i—C21—C22—C23	175.0 (3)
O22—Zn2—O11—C11	−17.6 (2)	O21—C21—C22—C23	−4.1 (4)
O22^i—Zn2—O11—C11	162.4 (2)	C27—C22—C23—C24^iv	2.5 (4)
O29^i—Zn2—O11—Zn1	123.84 (8)	C21—C22—C23—C24^iv	−176.8 (3)
O29—Zn2—O11—Zn1	−56.16 (8)	C23^v—C24—C25—C26	−0.1 (4)
O22—Zn2—O11—Zn1	−142.33 (8)	C23^v—C24—C25—C28	−179.2 (3)
O22^i—Zn2—O11—Zn1	37.67 (8)	C24—C25—C26—C27^v	−0.7 (4)
O1—Zn1—O21—C21	−161.42 (18)	C28—C25—C26—C27^v	178.4 (3)
O28—Zn1—O21—C21	−55.6 (2)	C23—C22—C27—C26^iv	−1.7 (4)
O11—Zn1—O21—C21	58.5 (2)	C21—C22—C27—C26^iv	177.6 (3)
O29^i—Zn2—O22—C21^i	−113.9 (2)	Zn2—O29—C28—O28	−16.5 (4)
O29—Zn2—O22—C21^i	66.1 (2)	Zn2—O29—C28—C25	164.21 (17)
O11^i—Zn2—O22—C21^i	−23.2 (2)	Zn1—O28—C28—O29	−12.7 (4)
O11—Zn2—O22—C21^i	156.8 (2)	Zn1—O28—C28—C25	166.58 (17)
O1—Zn1—O28—C28	−143.7 (2)	C26—C25—C28—O29	17.2 (4)
O21—Zn1—O28—C28	98.0 (2)	C24—C25—C28—O29	−163.6 (3)
O11—Zn1—O28—C28	−10.8 (2)	C26—C25—C28—O28	−162.2 (3)
O22—Zn2—O29—C28	143.5 (3)	C24—C25—C28—O28	17.0 (4)
O22^i—Zn2—O29—C28	−36.5 (3)	H51A—O31—C31—N31	171.2
O11^i—Zn2—O29—C28	−126.2 (3)	C32A—N31—C31—O31	−1.5 (12)
O11—Zn2—O29—C28	53.8 (3)	C34—N31—C31—O31	−179.9 (3)
Zn1—O1—C1—O2	−8.5 (4)	C32B—N31—C31—O31	−3.2 (14)
Zn1—O1—C1—C2	169.81 (18)	C31—N31—C32B—C33B	130.9 (12)
O2—C1—C2—C3	−6.3 (4)	C34—N31—C32B—C33B	−52.4 (19)
O1—C1—C2—C3	175.4 (2)	C31—N31—C32A—C33A	90.7 (17)
O2—C1—C2—C4	173.7 (3)	C34—N31—C32A—C33A	−90.8 (13)
O1—C1—C2—C4	−4.7 (4)	C31—N31—C34—C35	108.3 (4)
C4—C2—C3—C4^ii	−0.9 (5)	C32A—N31—C34—C35	−70.2 (11)
C1—C2—C3—C4^ii	179.1 (3)	C32B—N31—C34—C35	−68.3 (15)
C3—C2—C4—C3^ii	0.9 (5)	C54—N51—C52—C53	65.1 (4)
C1—C2—C4—C3^ii	−179.1 (3)	C52—N51—C54—C55	70.7 (4)
H51B—O12—C11—O11	−3.4	C71^vi—O71—C71—N71	56.5 (8)
H51B—O12—C11—C12	173.0	H33A—O71—C71—N71	−96.8
Zn1—O11—C11—O12	22.6 (3)	C74—N71—C71—O71	174.4 (8)
Zn2—O11—C11—O12	−96.5 (3)	C72—N71—C71—O71	−0.4 (12)
Zn1—O11—C11—C12	−153.90 (19)	C71—N71—C72—C73	93.5 (8)
Zn2—O11—C11—C12	87.0 (3)	C74—N71—C72—C73	−81.5 (7)
O12—C11—C12—C14	−174.8 (3)	C71—N71—C74—C75	106.2 (9)
O11—C11—C12—C14	1.9 (4)	C72—N71—C74—C75	−78.9 (8)

Symmetry codes: (i) −x+1/2, −y+1/2, −z; (ii) −x, −y+1, −z; (iii) −x+1/2, −y+3/2, −z; (iv) x, −y, z−1/2; (v) x, −y, z+1/2; (vi) −x, y, −z+1/2.

(ZnBDCDEF_200K)

Crystal data

C27.50H36.50N2.50O9.50Zn1.50	F(000) = 2720
Mr = 652.15	Dx = 1.449 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 8669 reflections
a = 33.4193 (4) Å	θ = 2.2–23.6°
b = 9.8455 (1) Å	µ = 1.27 mm^−1
c = 18.1908 (2) Å	T = 200 K
β = 92.495 (1)°	Rhombic, white colourless
V = 5979.64 (11) Å^3	0.30 × 0.25 × 0.25 mm
Z = 8

Data collection

Bruker SMART 1K CCD area-detector diffractometer	8640 independent reflections
Radiation source: sealed X-ray tube, SMART 1k	5093 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.000
ω and π scans	θmax = 30.0°, θmin = 2.2°
Absorption correction: multi-scan (SADABS; Sheldrick, 1997)	h = −46→46
Tmin = 0.878, Tmax = 1.000	k = 0→13
8640 measured reflections	l = 0→25

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.054	H-atom parameters constrained
wR(F^2) = 0.117	w = 1/[σ^2(Fo^2) + (0.0561P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 0.99	(Δ/σ)max = 0.827
8640 reflections	Δρmax = 0.70 e Å^−3
412 parameters	Δρmin = −0.60 e Å^−3
0 restraints	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.00029 (8)

Special details

Experimental. The absorbtion correction was done with SADABS, mu*r. The radius was calculated from the estimation of the crystal being a sphere. The mu coefficient is calculated from the program FPrime (Program FPrime for Windows 1.0 for calculating real and anomalous X-ray dispersion coefficients, R·B. Von Dreele, 1994).

The _exptl_absorpt_correction_T_min ······ is given as: Ratio of minimum to maximum apparent transmission: from SADABS. And _exptl_absorpt_correction_T_max 1.00000 is set to unity The data collection nominally covered over a full sphere of reciprocal space, by a combination of sets of ω scans and π scan. No sign of crystal decay was observed.

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.

The Alert level A PLAT772_ALERT_2_A Suspect O—H Bond in CIF: O12 –H51B PLAT772_ALERT_2_A Suspect O—H Bond in CIF: O31 –H51A PLAT772_ALERT_2_A Suspect O—H Bond in CIF: O71 –H55A is hydrogen bonds between the main framework and solvent molecules, and between solvent molecules.

The Alert level A and the Alert level C in the CHECKCIF routine is due to the disorder of the solvent molecules. The disorder leads to problems with ADP's and convergence.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1	0.153327 (10)	0.30181 (4)	−0.003521 (16)	0.01272 (10)
Zn2	0.2500	0.2500	0.0000	0.01229 (12)
O1	0.10034 (6)	0.3543 (2)	0.02295 (11)	0.0278 (5)
O2	0.10186 (7)	0.4975 (3)	−0.07112 (13)	0.0369 (6)
O11	0.20275 (5)	0.4127 (2)	−0.00857 (10)	0.0152 (4)
O12	0.18281 (7)	0.5182 (2)	0.09185 (11)	0.0287 (6)
O21	0.15456 (6)	0.2095 (2)	−0.09940 (10)	0.0220 (5)
O22	0.28567 (6)	0.3761 (2)	0.06402 (10)	0.0186 (5)
O28	0.16123 (6)	0.1741 (2)	0.08003 (10)	0.0236 (5)
O29	0.22826 (6)	0.1831 (2)	0.09575 (10)	0.0194 (5)
C1	0.08405 (9)	0.4424 (3)	−0.02133 (16)	0.0224 (7)
C2	0.04042 (9)	0.4726 (3)	−0.00987 (15)	0.0201 (7)
C3	0.02089 (9)	0.5724 (3)	−0.05089 (16)	0.0261 (8)
H3	0.0347	0.6216	−0.0853	0.031*
C4	0.01936 (9)	0.4003 (3)	0.04092 (17)	0.0242 (7)
H4	0.0322	0.3326	0.0687	0.029*
C11	0.20314 (9)	0.5154 (3)	0.03657 (15)	0.0182 (7)
C12	0.22781 (9)	0.6356 (3)	0.01766 (16)	0.0202 (7)
C13	0.22962 (10)	0.7469 (3)	0.06496 (17)	0.0251 (7)
H13	0.2160	0.7450	0.1084	0.030*
C14	0.24810 (9)	0.6388 (3)	−0.04720 (16)	0.0243 (7)
H14	0.2469	0.5646	−0.0789	0.029*
C21	0.18563 (9)	0.1405 (3)	−0.11005 (15)	0.0179 (7)
C22	0.18803 (9)	0.0693 (3)	−0.18324 (15)	0.0179 (7)
C23	0.15616 (9)	0.0740 (3)	−0.23394 (16)	0.0249 (8)
H23	0.1335	0.1248	−0.2241	0.030*
C24	0.15783 (9)	−0.0027 (3)	0.20022 (15)	0.0239 (7)
H24	0.1361	−0.0042	0.1666	0.029*
C25	0.19183 (9)	0.0705 (3)	0.18462 (15)	0.0175 (7)
C26	0.22399 (9)	0.0717 (4)	0.23522 (16)	0.0266 (8)
H26	0.2470	0.1197	0.2248	0.032*
C27	0.22219 (10)	−0.0020 (4)	−0.19877 (16)	0.0280 (8)
H27	0.2439	−0.0033	−0.1651	0.034*
C28	0.19412 (9)	0.1491 (3)	0.11429 (14)	0.0164 (6)
N31	0.09527 (10)	0.8396 (3)	0.03208 (16)	0.0384 (8)
O31	0.08720 (9)	0.6909 (3)	0.12524 (14)	0.0504 (8)
C31	0.10694 (12)	0.7409 (4)	0.0761 (2)	0.0409 (10)
H31	0.1323	0.7052	0.0699	0.049*
C32A	0.05466 (14)	0.8964 (6)	0.0358 (3)	0.0521 (11)	0.913 (11)
H32A	0.0430	0.9054	−0.0138	0.063*	0.913 (11)
H32B	0.0382	0.8334	0.0621	0.063*	0.913 (11)
C33A	0.05389 (17)	1.0303 (6)	0.0726 (4)	0.086 (3)	0.913 (11)
H33A	0.0269	1.0634	0.0721	0.130*	0.913 (11)
H33B	0.0703	1.0931	0.0470	0.130*	0.913 (11)
H33C	0.0640	1.0212	0.1225	0.130*	0.913 (11)
C34	0.12165 (13)	0.8891 (5)	−0.0246 (2)	0.0576 (13)
H34A	0.1486	0.8559	−0.0140	0.069*
H34B	0.1224	0.9875	−0.0232	0.069*
C35	0.10760 (18)	0.8431 (5)	−0.1010 (2)	0.0875 (19)
H35A	0.1090	0.7459	−0.1039	0.131*
H35B	0.1244	0.8825	−0.1368	0.131*
H35C	0.0804	0.8718	−0.1108	0.131*
C32B	0.0548 (2)	0.896 (4)	0.0355 (6)	0.0521 (11)	0.087 (11)
H32C	0.0439	0.8845	0.0836	0.063*	0.087 (11)
H32D	0.0365	0.8581	−0.0019	0.063*	0.087 (11)
C33B	0.0651 (5)	1.051 (3)	0.0192 (8)	0.086 (3)	0.087 (11)
H33D	0.0791	1.0900	0.0614	0.130*	0.087 (11)
H33E	0.0404	1.0979	0.0094	0.130*	0.087 (11)
H33F	0.0821	1.0567	−0.0227	0.130*	0.087 (11)
N51	0.12367 (9)	0.4701 (3)	0.19265 (14)	0.0363 (8)
H51A	0.1421	0.4409	0.1617	0.044*
H51B	0.1094	0.5358	0.1692	0.044*
C52	0.14510 (12)	0.5320 (4)	0.2580 (2)	0.0469 (11)
H52A	0.1256	0.5593	0.2930	0.056*
H52B	0.1589	0.6131	0.2425	0.056*
C53	0.17479 (13)	0.4390 (6)	0.2955 (2)	0.0717 (15)
H53B	0.1609	0.3653	0.3177	0.108*
H53A	0.1900	0.4882	0.3327	0.108*
H53C	0.1925	0.4037	0.2600	0.108*
C54	0.09615 (12)	0.3548 (4)	0.2072 (2)	0.0440 (10)
H54B	0.1101	0.2889	0.2387	0.053*
H54A	0.0886	0.3102	0.1612	0.053*
C55	0.05912 (12)	0.4020 (5)	0.2435 (2)	0.0636 (14)
H55C	0.0664	0.4403	0.2907	0.095*
H55A	0.0415	0.3263	0.2496	0.095*
H55B	0.0458	0.4695	0.2132	0.095*
O71	0.0086 (4)	0.1199 (8)	0.2910 (7)	0.148 (5)	0.50
N71	0.0024 (14)	−0.0951 (8)	0.244 (4)	0.067 (8)	0.50
C71	0.0144 (4)	0.0299 (12)	0.2304 (8)	0.087 (4)	0.50
H71	0.0253	0.0565	0.1865	0.105*	0.50
C72	−0.0376 (5)	−0.1346 (16)	0.2227 (8)	0.054 (4)	0.50
H72A	−0.0549	−0.0561	0.2273	0.065*	0.50
H72B	−0.0463	−0.2025	0.2573	0.065*	0.50
C75	0.0331 (8)	−0.241 (3)	0.3352 (10)	0.103 (9)	0.50
H75A	0.0329	−0.1624	0.3665	0.155*	0.50
H75B	0.0568	−0.2933	0.3465	0.155*	0.50
H75C	0.0099	−0.2953	0.3431	0.155*	0.50
C74	0.0328 (6)	−0.1979 (17)	0.2585 (9)	0.071 (5)	0.50
H74A	0.0589	−0.1616	0.2476	0.086*	0.50
H74B	0.0275	−0.2756	0.2268	0.086*	0.50
C73	−0.0440 (7)	−0.192 (2)	0.1446 (9)	0.069 (5)	0.50
H73A	−0.0374	−0.1237	0.1094	0.104*	0.50
H73B	−0.0715	−0.2184	0.1365	0.104*	0.50
H73C	−0.0270	−0.2696	0.1390	0.104*	0.50

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.01016 (18)	0.0158 (2)	0.01228 (16)	0.00132 (14)	0.00122 (11)	−0.00025 (14)
Zn2	0.0109 (3)	0.0156 (3)	0.0105 (2)	−0.0010 (2)	0.00141 (17)	0.00002 (19)
O1	0.0152 (12)	0.0394 (15)	0.0289 (12)	0.0125 (11)	0.0020 (9)	0.0023 (11)
O2	0.0204 (14)	0.0457 (17)	0.0459 (14)	0.0069 (12)	0.0158 (11)	0.0118 (13)
O11	0.0128 (11)	0.0126 (12)	0.0202 (10)	−0.0001 (8)	0.0023 (8)	−0.0019 (8)
O12	0.0309 (14)	0.0258 (14)	0.0308 (12)	−0.0059 (11)	0.0163 (10)	−0.0056 (10)
O21	0.0188 (12)	0.0296 (13)	0.0175 (10)	0.0034 (10)	0.0001 (8)	−0.0069 (9)
O22	0.0201 (12)	0.0195 (12)	0.0157 (10)	−0.0026 (9)	−0.0039 (8)	−0.0039 (9)
O28	0.0184 (12)	0.0311 (15)	0.0215 (10)	0.0000 (10)	0.0014 (9)	0.0141 (10)
O29	0.0165 (12)	0.0272 (13)	0.0146 (9)	−0.0014 (10)	0.0025 (8)	0.0050 (9)
C1	0.0149 (17)	0.027 (2)	0.0249 (16)	0.0024 (14)	−0.0013 (13)	−0.0093 (14)
C2	0.0148 (17)	0.0222 (18)	0.0232 (15)	0.0026 (14)	−0.0004 (12)	−0.0022 (13)
C3	0.0234 (19)	0.028 (2)	0.0278 (17)	0.0025 (15)	0.0089 (14)	0.0056 (15)
C4	0.0163 (17)	0.025 (2)	0.0312 (17)	0.0071 (15)	0.0007 (13)	0.0058 (14)
C11	0.0153 (17)	0.0163 (17)	0.0228 (15)	0.0033 (13)	−0.0015 (12)	0.0021 (13)
C12	0.0184 (17)	0.0176 (17)	0.0247 (15)	0.0022 (14)	0.0021 (12)	0.0018 (13)
C13	0.030 (2)	0.0227 (18)	0.0226 (15)	−0.0042 (16)	0.0057 (13)	−0.0011 (14)
C14	0.031 (2)	0.0173 (18)	0.0252 (16)	−0.0005 (15)	0.0066 (13)	−0.0032 (14)
C21	0.0194 (17)	0.0196 (17)	0.0149 (13)	−0.0055 (14)	0.0027 (12)	−0.0023 (12)
C22	0.0175 (17)	0.0207 (17)	0.0156 (14)	−0.0012 (13)	0.0021 (11)	−0.0052 (12)
C23	0.0203 (18)	0.034 (2)	0.0208 (15)	0.0050 (15)	0.0014 (13)	−0.0101 (14)
C24	0.0199 (18)	0.034 (2)	0.0173 (14)	−0.0023 (15)	−0.0038 (12)	0.0086 (14)
C25	0.0155 (16)	0.0220 (18)	0.0152 (13)	0.0030 (13)	0.0021 (11)	0.0027 (12)
C26	0.0173 (18)	0.039 (2)	0.0238 (16)	−0.0094 (16)	−0.0002 (13)	0.0124 (15)
C27	0.0209 (18)	0.042 (2)	0.0207 (15)	0.0062 (16)	−0.0062 (13)	−0.0119 (15)
C28	0.0207 (17)	0.0152 (16)	0.0134 (13)	0.0003 (13)	0.0033 (12)	0.0020 (12)
N31	0.041 (2)	0.034 (2)	0.0400 (17)	−0.0005 (16)	0.0052 (14)	0.0061 (15)
O31	0.058 (2)	0.0475 (19)	0.0458 (16)	0.0050 (15)	0.0091 (14)	0.0126 (14)
C31	0.034 (2)	0.040 (2)	0.049 (2)	0.0021 (19)	−0.0001 (18)	−0.004 (2)
C32A	0.046 (3)	0.047 (3)	0.062 (3)	0.000 (2)	−0.006 (2)	0.004 (2)
C33A	0.060 (4)	0.048 (4)	0.149 (8)	0.017 (3)	−0.022 (4)	−0.020 (4)
C34	0.068 (3)	0.047 (3)	0.059 (3)	−0.017 (2)	0.014 (2)	0.011 (2)
C35	0.144 (5)	0.069 (4)	0.052 (3)	−0.042 (4)	0.034 (3)	−0.003 (3)
C32B	0.046 (3)	0.047 (3)	0.062 (3)	0.000 (2)	−0.006 (2)	0.004 (2)
C33B	0.060 (4)	0.048 (4)	0.149 (8)	0.017 (3)	−0.022 (4)	−0.020 (4)
N51	0.0373 (19)	0.046 (2)	0.0268 (15)	0.0008 (15)	0.0111 (13)	0.0046 (14)
C52	0.050 (3)	0.052 (3)	0.039 (2)	−0.015 (2)	0.0050 (19)	−0.008 (2)
C53	0.044 (3)	0.098 (4)	0.072 (3)	−0.010 (3)	−0.015 (2)	0.011 (3)
C54	0.057 (3)	0.044 (3)	0.0312 (19)	−0.013 (2)	0.0019 (18)	0.0051 (18)
C55	0.053 (3)	0.083 (4)	0.056 (3)	−0.021 (3)	0.025 (2)	−0.007 (3)
O71	0.132 (9)	0.051 (5)	0.258 (16)	−0.013 (6)	−0.033 (9)	−0.001 (7)
N71	0.044 (7)	0.047 (4)	0.11 (2)	0.018 (13)	−0.031 (9)	−0.028 (14)
C71	0.110 (13)	0.048 (7)	0.103 (11)	0.007 (8)	−0.009 (8)	0.000 (7)
C72	0.055 (7)	0.064 (11)	0.045 (8)	−0.004 (8)	0.013 (6)	−0.003 (6)
C75	0.12 (2)	0.14 (2)	0.045 (10)	0.081 (16)	0.004 (10)	−0.004 (10)
C74	0.067 (10)	0.098 (14)	0.050 (8)	0.042 (11)	0.002 (7)	0.006 (8)
C73	0.073 (10)	0.092 (14)	0.043 (9)	−0.013 (9)	−0.001 (7)	−0.020 (8)

Geometric parameters (Å, º)

Zn1—O1	1.926 (2)	C32A—C33A	1.479 (7)
Zn1—O21	1.9687 (19)	C32A—H32A	0.9700
Zn1—O28	1.9813 (19)	C32A—H32B	0.9700
Zn1—O11	1.9854 (19)	C33A—H33A	0.9600
Zn2—O29^i	2.0264 (18)	C33A—H33B	0.9600
Zn2—O29	2.0264 (18)	C33A—H33C	0.9600
Zn2—O22	2.0491 (19)	C33A—H33D	1.0540
Zn2—O22^i	2.0491 (19)	C34—C35	1.518 (6)
Zn2—O11^i	2.2502 (19)	C34—H34A	0.9700
Zn2—O11	2.2502 (19)	C34—H34B	0.9700
O1—C1	1.288 (4)	C35—H35A	0.9600
O2—C1	1.231 (4)	C35—H35B	0.9600
O11—C11	1.302 (3)	C35—H35C	0.9600
O12—C11	1.238 (3)	C32B—C33B	1.5914
O12—H51A	2.0477	C32B—H32C	0.9699
O21—C21	1.263 (3)	C32B—H32D	0.9700
O22—C21^i	1.256 (3)	C33B—H33D	0.9606
O28—C28	1.264 (3)	C33B—H33E	0.9586
O29—C28	1.249 (3)	C33B—H33F	0.9714
C1—C2	1.511 (4)	N51—C52	1.490 (4)
C2—C3	1.381 (4)	N51—C54	1.493 (4)
C2—C4	1.383 (4)	N51—H51A	0.9000
C3—C4^ii	1.391 (4)	N51—H51B	0.9000
C3—H3	0.9300	C52—C53	1.493 (6)
C4—C3^ii	1.391 (4)	C52—H52A	0.9700
C4—H4	0.9300	C52—H52B	0.9700
C11—C12	1.490 (4)	C53—H53B	0.9600
C12—C14	1.386 (4)	C53—H53A	0.9600
C12—C13	1.393 (4)	C53—H53C	0.9600
C13—C14^iii	1.396 (4)	C54—C55	1.501 (5)
C13—H13	0.9300	C54—H54B	0.9700
C14—C13^iii	1.396 (4)	C54—H54A	0.9700
C14—H14	0.9300	C55—H55C	0.9600
C21—O22^i	1.256 (3)	C55—H55A	0.9600
C21—C22	1.510 (4)	C55—H55B	0.9600
C22—C23	1.379 (4)	O71—C71^vi	1.224 (13)
C22—C27	1.380 (4)	O71—C71	1.435 (14)
C23—C24^iv	1.392 (4)	O71—O71^vi	1.57 (2)
C23—H23	0.9300	O71—H55A	2.4449
C24—C25	1.385 (4)	N71—C71	1.32 (2)
C24—C23^v	1.392 (4)	N71—C72	1.43 (5)
C24—H24	0.9300	N71—C74	1.45 (4)
C25—C26	1.384 (4)	C71—H71	0.9300
C25—C28	1.500 (4)	C72—C73	1.54 (3)
C26—C27^v	1.387 (4)	C72—H72A	0.9700
C26—H26	0.9300	C72—H72B	0.9700
C27—C26^iv	1.387 (4)	C75—C74	1.46 (3)
C27—H27	0.9300	C75—H75A	0.9600
N31—C31	1.308 (5)	C75—H75B	0.9600
N31—C34	1.468 (5)	C75—H75C	0.9600
N31—C32B	1.467 (17)	C74—H74A	0.9700
N31—C32A	1.472 (5)	C74—H74B	0.9700
O31—C31	1.236 (4)	C73—H73A	0.9600
O31—H51B	1.8628	C73—H73B	0.9600
C31—H31	0.9300	C73—H73C	0.9600
O1—Zn1—O21	113.60 (9)	C22—C27—H27	120.1
O1—Zn1—O28	94.12 (9)	C26^iv—C27—H27	120.1
O21—Zn1—O28	112.30 (9)	O29—C28—O28	126.8 (3)
O1—Zn1—O11	129.77 (9)	O29—C28—C25	116.7 (3)
O21—Zn1—O11	99.40 (8)	O28—C28—C25	116.4 (2)
O28—Zn1—O11	107.53 (8)	C31—N31—C34	120.3 (3)
O29^i—Zn2—O29	180.00 (11)	C31—N31—C32B	120.5 (12)
O29^i—Zn2—O22	94.01 (8)	C34—N31—C32B	119.1 (11)
O29—Zn2—O22	85.99 (8)	C31—N31—C32A	120.3 (4)
O29^i—Zn2—O22^i	85.99 (8)	C34—N31—C32A	119.3 (4)
O29—Zn2—O22^i	94.01 (8)	C32B—N31—C32A	0.2 (11)
O22—Zn2—O22^i	180.00 (13)	C31—O31—H51B	115.0
O29^i—Zn2—O11^i	90.82 (7)	O31—C31—N31	125.8 (4)
O29—Zn2—O11^i	89.18 (7)	O31—C31—H31	117.1
O22—Zn2—O11^i	90.17 (8)	N31—C31—H31	117.1
O22^i—Zn2—O11^i	89.83 (8)	C33A—C32A—N31	113.2 (4)
O29^i—Zn2—O11	89.18 (7)	C33A—C32A—H32A	108.9
O29—Zn2—O11	90.82 (7)	N31—C32A—H32A	108.9
O22—Zn2—O11	89.83 (8)	C33A—C32A—H32B	108.9
O22^i—Zn2—O11	90.17 (8)	N31—C32A—H32B	108.9
O11^i—Zn2—O11	180.00 (7)	H32A—C32A—H32B	107.8
C1—O1—Zn1	113.12 (19)	N31—C34—C35	111.9 (4)
C11—O11—Zn1	112.56 (17)	N31—C34—H34A	109.2
C11—O11—Zn2	121.42 (17)	C35—C34—H34A	109.2
Zn1—O11—Zn2	100.83 (8)	N31—C34—H34B	109.2
C11—O12—H51A	154.0	C35—C34—H34B	109.2
C21—O21—Zn1	115.69 (18)	H34A—C34—H34B	107.9
C21^i—O22—Zn2	135.1 (2)	N31—C32B—C33B	98.5 (5)
C28—O28—Zn1	125.86 (19)	N31—C32B—H32C	112.1
C28—O29—Zn2	133.22 (18)	C33B—C32B—H32C	112.0
O2—C1—O1	123.5 (3)	N31—C32B—H32D	112.1
O2—C1—C2	121.0 (3)	C33B—C32B—H32D	112.0
O1—C1—C2	115.5 (3)	H32C—C32B—H32D	109.7
C3—C2—C4	119.0 (3)	C52—N51—C54	116.6 (3)
C3—C2—C1	120.1 (3)	C52—N51—H51A	108.1
C4—C2—C1	120.9 (3)	C54—N51—H51A	108.1
C2—C3—C4^ii	120.3 (3)	C52—N51—H51B	108.1
C2—C3—H3	119.9	C54—N51—H51B	108.1
C4^ii—C3—H3	119.9	H51A—N51—H51B	107.3
C2—C4—C3^ii	120.7 (3)	N51—C52—C53	113.6 (4)
C2—C4—H4	119.6	N51—C52—H52A	108.8
C3^ii—C4—H4	119.6	C53—C52—H52A	108.8
O12—C11—O11	122.6 (3)	N51—C52—H52B	108.8
O12—C11—C12	119.9 (3)	C53—C52—H52B	108.8
O11—C11—C12	117.5 (2)	H52A—C52—H52B	107.7
C14—C12—C13	119.9 (3)	N51—C54—C55	111.6 (3)
C14—C12—C11	120.7 (3)	N51—C54—H54B	109.3
C13—C12—C11	119.4 (3)	C55—C54—H54B	109.3
C12—C13—C14^iii	120.1 (3)	N51—C54—H54A	109.3
C12—C13—H13	120.0	C55—C54—H54A	109.3
C14^iii—C13—H13	120.0	H54B—C54—H54A	108.0
C12—C14—C13^iii	120.1 (3)	C71^vi—O71—C71	54.0 (11)
C12—C14—H14	120.0	C71^vi—O71—O71^vi	60.2 (8)
C13^iii—C14—H14	120.0	C71—O71—O71^vi	47.7 (7)
O22^i—C21—O21	125.2 (3)	C71—N71—C72	119 (3)
O22^i—C21—C22	117.3 (3)	C71—N71—C74	118 (3)
O21—C21—C22	117.4 (3)	C72—N71—C74	119.9 (15)
C23—C22—C27	120.1 (3)	N71—C71—O71	112 (3)
C23—C22—C21	120.3 (3)	N71—C71—H71	124.2
C27—C22—C21	119.5 (3)	O71—C71—H71	123.5
C22—C23—C24^iv	120.0 (3)	N71—C72—C73	116 (3)
C22—C23—H23	120.0	N71—C72—H72A	108.5
C24^iv—C23—H23	120.0	C73—C72—H72A	108.4
C25—C24—C23^v	120.2 (3)	N71—C72—H72B	107.7
C25—C24—H24	119.9	C73—C72—H72B	108.4
C23^v—C24—H24	119.9	H72A—C72—H72B	107.5
C24—C25—C26	119.2 (3)	N71—C74—C75	111 (3)
C24—C25—C28	121.1 (3)	N71—C74—H74A	108.8
C26—C25—C28	119.7 (3)	C75—C74—H74A	109.3
C25—C26—C27^v	120.6 (3)	N71—C74—H74B	110.6
C25—C26—H26	119.7	C75—C74—H74B	109.3
C27^v—C26—H26	119.7	H74A—C74—H74B	108.0
C22—C27—C26^iv	119.8 (3)
O21—Zn1—O1—C1	−63.5 (2)	C14—C12—C13—C14^iii	−0.2 (5)
O28—Zn1—O1—C1	179.9 (2)	C11—C12—C13—C14^iii	−178.6 (3)
O11—Zn1—O1—C1	63.0 (2)	C13—C12—C14—C13^iii	0.2 (5)
O1—Zn1—O11—C11	27.9 (2)	C11—C12—C14—C13^iii	178.6 (3)
O21—Zn1—O11—C11	159.67 (18)	Zn1—O21—C21—O22^i	2.3 (4)
O28—Zn1—O11—C11	−83.22 (19)	Zn1—O21—C21—C22	−179.30 (19)
O1—Zn1—O11—Zn2	158.78 (9)	O22^i—C21—C22—C23	174.7 (3)
O21—Zn1—O11—Zn2	−69.48 (9)	O21—C21—C22—C23	−3.9 (4)
O28—Zn1—O11—Zn2	47.63 (9)	O22^i—C21—C22—C27	−4.6 (4)
O29^i—Zn2—O11—C11	−110.8 (2)	O21—C21—C22—C27	176.9 (3)
O29—Zn2—O11—C11	69.2 (2)	C27—C22—C23—C24^iv	2.4 (5)
O22—Zn2—O11—C11	−16.8 (2)	C21—C22—C23—C24^iv	−176.9 (3)
O22^i—Zn2—O11—C11	163.2 (2)	C23^v—C24—C25—C26	0.0 (5)
O29^i—Zn2—O11—Zn1	124.16 (8)	C23^v—C24—C25—C28	−179.4 (3)
O29—Zn2—O11—Zn1	−55.84 (8)	C24—C25—C26—C27^v	−0.8 (5)
O22—Zn2—O11—Zn1	−141.83 (8)	C28—C25—C26—C27^v	178.7 (3)
O22^i—Zn2—O11—Zn1	38.17 (8)	C23—C22—C27—C26^iv	−1.6 (5)
O1—Zn1—O21—C21	−160.9 (2)	C21—C22—C27—C26^iv	177.6 (3)
O28—Zn1—O21—C21	−55.6 (2)	Zn2—O29—C28—O28	−15.8 (5)
O11—Zn1—O21—C21	57.9 (2)	Zn2—O29—C28—C25	164.29 (19)
O29^i—Zn2—O22—C21^i	−112.9 (3)	Zn1—O28—C28—O29	−11.5 (5)
O29—Zn2—O22—C21^i	67.1 (3)	Zn1—O28—C28—C25	168.37 (19)
O11^i—Zn2—O22—C21^i	−22.1 (3)	C24—C25—C28—O29	−162.4 (3)
O11—Zn2—O22—C21^i	157.9 (3)	C26—C25—C28—O29	18.1 (4)
O1—Zn1—O28—C28	−146.8 (2)	C24—C25—C28—O28	17.6 (4)
O21—Zn1—O28—C28	95.6 (2)	C26—C25—C28—O28	−161.8 (3)
O11—Zn1—O28—C28	−12.8 (3)	H51B—O31—C31—N31	171.6
O22—Zn2—O29—C28	141.9 (3)	C34—N31—C31—O31	−179.6 (4)
O22^i—Zn2—O29—C28	−38.1 (3)	C32B—N31—C31—O31	−3.4 (9)
O11^i—Zn2—O29—C28	−127.8 (3)	C32A—N31—C31—O31	−3.3 (6)
O11—Zn2—O29—C28	52.2 (3)	C31—N31—C32A—C33A	104.3 (6)
Zn1—O1—C1—O2	−6.7 (4)	C34—N31—C32A—C33A	−79.4 (6)
Zn1—O1—C1—C2	171.6 (2)	C32B—N31—C32A—C33A	−102 (100)
O2—C1—C2—C3	−6.2 (5)	C31—N31—C34—C35	106.2 (5)
O1—C1—C2—C3	175.4 (3)	C32B—N31—C34—C35	−70.0 (9)
O2—C1—C2—C4	173.1 (3)	C32A—N31—C34—C35	−70.1 (5)
O1—C1—C2—C4	−5.3 (4)	C31—N31—C32B—C33B	143.8 (4)
C4—C2—C3—C4^ii	0.2 (5)	C34—N31—C32B—C33B	−40.0 (6)
C1—C2—C3—C4^ii	179.5 (3)	C32A—N31—C32B—C33B	118 (100)
C3—C2—C4—C3^ii	−0.2 (5)	C54—N51—C52—C53	66.7 (4)
C1—C2—C4—C3^ii	−179.5 (3)	C52—N51—C54—C55	71.4 (4)
H51A—O12—C11—O11	−2.1	C72—N71—C71—O71	92 (5)
H51A—O12—C11—C12	174.9	C74—N71—C71—O71	−106 (4)
Zn1—O11—C11—O12	22.5 (3)	C71^vi—O71—C71—N71	−39 (2)
Zn2—O11—C11—O12	−97.0 (3)	O71^vi—O71—C71—N71	−119 (3)
Zn1—O11—C11—C12	−154.5 (2)	H55A—O71—C71—N71	173.3
Zn2—O11—C11—C12	86.0 (3)	C71—N71—C72—C73	89 (4)
O12—C11—C12—C14	−174.6 (3)	C74—N71—C72—C73	−72 (5)
O11—C11—C12—C14	2.6 (4)	C71—N71—C74—C75	111 (5)
O12—C11—C12—C13	3.9 (4)	C72—N71—C74—C75	−88 (5)
O11—C11—C12—C13	−179.0 (3)

Symmetry codes: (i) −x+1/2, −y+1/2, −z; (ii) −x, −y+1, −z; (iii) −x+1/2, −y+3/2, −z; (iv) x, −y, z−1/2; (v) x, −y, z+1/2; (vi) −x, y, −z+1/2.

(ZnBDCDEF_300K)

Crystal data

C27.50H36.50N2.50O9.50Zn1.50	F(000) = 2720
Mr = 652.15	Dx = 1.438 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 6522 reflections
a = 33.5639 (5) Å	θ = 2.2–21.7°
b = 9.8791 (2) Å	µ = 1.26 mm^−1
c = 18.1814 (3) Å	T = 300 K
β = 92.350 (1)°	Rhombic, white colourless
V = 6023.54 (18) Å^3	0.30 × 0.25 × 0.25 mm
Z = 8

Data collection

Bruker SMART 1K CCD area-detector diffractometer	5311 independent reflections
Radiation source: sealed X-ray tube, SMART 1k	3677 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.000
ω and π scans	θmax = 25.0°, θmin = 2.2°
Absorption correction: multi-scan (SADABS; Sheldrick, 1997)	h = −39→39
Tmin = 0.875, Tmax = 1.000	k = 0→11
5311 measured reflections	l = 0→21

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)] = 0.040	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.103	H-atom parameters constrained
S = 1.00	w = 1/[σ^2(Fo^2) + (0.0591P)^2] where P = (Fo^2 + 2Fc^2)/3
5311 reflections	(Δ/σ)max = 1.438
412 parameters	Δρmax = 0.50 e Å^−3
0 restraints	Δρmin = −0.31 e Å^−3

Special details

Experimental. The absorbtion correction was done with SADABS, mu*r. The radius was calculated from the estimation of the crystal being a sphere. The mu coefficient is calculated from the program FPrime (Program FPrime for Windows 1.0 for calculating real and anomalous X-ray dispersion coefficients, R·B. Von Dreele, 1994).

The _exptl_absorpt_correction_T_min ······ is given as: Ratio of minimum to maximum apparent transmission: from SADABS. And _exptl_absorpt_correction_T_max 1.00000 is set to unity

The data collection nominally covered over a full sphere of reciprocal space, by a combination of sets of ω scans and π scan. No sign of crystal decay was observed.

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.

The Alert level A PLAT772_ALERT_2_A Suspect O—H Bond in CIF: O12 –H51B PLAT772_ALERT_2_A Suspect O—H Bond in CIF: O31 –H51A PLAT772_ALERT_2_A Suspect O—H Bond in CIF: O71 –H55A is hydrogen bonds between the main framework and solvent molecules, and between solvent molecules.

The Alert level A, Alert level B, and the Alert level C in the CHECKCIF routine is due to the very large disorder of the solvent molecules at 300 K. The disorder leads to problems with ADP's and convergence.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1	0.153231 (11)	0.30322 (4)	−0.003473 (19)	0.02106 (14)
Zn2	0.2500	0.2500	0.0000	0.02074 (16)
O1	0.09999 (7)	0.3544 (3)	0.02058 (14)	0.0439 (7)
O2	0.10061 (8)	0.4940 (3)	−0.07386 (18)	0.0628 (9)
O11	0.20258 (6)	0.4146 (2)	−0.00914 (12)	0.0255 (6)
O12	0.18207 (8)	0.5202 (3)	0.09034 (14)	0.0477 (8)
O21	0.15494 (7)	0.2076 (2)	−0.09839 (12)	0.0328 (6)
O22	0.28522 (7)	0.3748 (2)	0.06461 (11)	0.0288 (6)
O28	0.16104 (7)	0.1790 (3)	0.08152 (12)	0.0345 (6)
O29	0.22772 (7)	0.1823 (2)	0.09527 (11)	0.0295 (6)
C1	0.08340 (11)	0.4402 (4)	−0.0236 (2)	0.0358 (10)
C2	0.04013 (10)	0.4711 (4)	−0.01112 (19)	0.0301 (9)
C3	0.02052 (11)	0.5722 (4)	−0.0507 (2)	0.0417 (10)
H3	0.0341	0.6218	−0.0852	0.050*
C4	0.01930 (11)	0.3996 (4)	0.0394 (2)	0.0409 (10)
H4	0.0321	0.3312	0.0665	0.049*
C11	0.20268 (10)	0.5165 (4)	0.03573 (19)	0.0271 (8)
C12	0.22774 (10)	0.6356 (4)	0.01704 (19)	0.0311 (9)
C13	0.22997 (12)	0.7461 (4)	0.0651 (2)	0.0376 (10)
H13	0.2164	0.7438	0.1087	0.045*
C14	0.24766 (11)	0.6402 (4)	−0.04796 (19)	0.0365 (9)
H14	0.2461	0.5674	−0.0803	0.044*
C21	0.18602 (10)	0.1399 (4)	−0.10988 (17)	0.0264 (8)
C22	0.18798 (10)	0.0675 (4)	−0.18215 (17)	0.0280 (9)
C23	0.15609 (11)	0.0689 (4)	−0.23261 (19)	0.0379 (10)
H23	0.1333	0.1180	−0.2225	0.045*
C24	0.15763 (11)	0.0021 (4)	0.20201 (19)	0.0387 (10)
H24	0.1357	0.0019	0.1690	0.046*
C25	0.19167 (10)	0.0736 (4)	0.18525 (18)	0.0270 (8)
C26	0.22357 (11)	0.0718 (4)	0.2353 (2)	0.0411 (10)
H26	0.2467	0.1183	0.2246	0.049*
C27	0.22189 (11)	−0.0025 (4)	−0.19921 (19)	0.0431 (11)
H27	0.2438	−0.0029	−0.1662	0.052*
C28	0.19378 (11)	0.1514 (3)	0.11461 (17)	0.0241 (8)
N31	0.09712 (13)	0.8395 (4)	0.0352 (2)	0.0650 (11)
O31	0.08772 (12)	0.6945 (4)	0.1284 (2)	0.0857 (12)
C31	0.10737 (16)	0.7422 (5)	0.0796 (3)	0.0671 (14)
H31	0.1324	0.7043	0.0738	0.081*
C32A	0.0563 (2)	0.8968 (9)	0.0353 (4)	0.095 (2)	0.918 (16)
H32A	0.0458	0.9036	−0.0151	0.113*	0.918 (16)
H32B	0.0392	0.8352	0.0612	0.113*	0.918 (16)
C33A	0.0546 (2)	1.0290 (7)	0.0694 (6)	0.125 (4)	0.918 (16)
H33A	0.0276	1.0613	0.0670	0.188*	0.918 (16)
H33B	0.0712	1.0909	0.0439	0.188*	0.918 (16)
H33C	0.0638	1.0225	0.1199	0.188*	0.918 (16)
C34	0.12451 (19)	0.8867 (6)	−0.0209 (3)	0.098 (2)
H34A	0.1243	0.9848	−0.0220	0.118*
H34B	0.1514	0.8576	−0.0070	0.118*
C35	0.1139 (3)	0.8355 (7)	−0.0946 (4)	0.184 (5)
H35A	0.1150	0.7384	−0.0944	0.275*
H35B	0.1323	0.8702	−0.1290	0.275*
H35C	0.0873	0.8644	−0.1088	0.275*
C32B	0.0609 (5)	0.891 (6)	0.0415 (13)	0.095 (2)	0.082 (16)
H32C	0.0511	0.8794	0.0905	0.113*	0.082 (16)
H32D	0.0419	0.8549	0.0052	0.113*	0.082 (16)
C33B	0.0718 (10)	1.046 (5)	0.0250 (16)	0.125 (4)	0.082 (16)
H33D	0.0858	1.0845	0.0672	0.188*	0.082 (16)
H33E	0.0470	1.0926	0.0153	0.188*	0.082 (16)
H33F	0.0890	1.0508	−0.0169	0.188*	0.082 (16)
N51	0.12312 (12)	0.4708 (4)	0.1930 (2)	0.0697 (12)
H51A	0.1089	0.5367	0.1702	0.084*
H51B	0.1412	0.4415	0.1615	0.084*
C52	0.1448 (2)	0.5307 (6)	0.2582 (3)	0.0895 (19)
H52A	0.1580	0.6129	0.2430	0.107*
H52B	0.1256	0.5556	0.2941	0.107*
C53	0.17478 (18)	0.4416 (8)	0.2938 (3)	0.124 (3)
H53B	0.1622	0.3600	0.3096	0.186*
H53A	0.1870	0.4868	0.3357	0.186*
H53C	0.1948	0.4196	0.2595	0.186*
C54	0.09591 (16)	0.3574 (6)	0.2082 (3)	0.0787 (16)
H54B	0.0890	0.3108	0.1625	0.094*
H54A	0.1096	0.2935	0.2410	0.094*
C55	0.05913 (18)	0.4031 (7)	0.2419 (3)	0.111 (2)
H55C	0.0656	0.4436	0.2888	0.167*
H55A	0.0418	0.3270	0.2484	0.167*
H55B	0.0459	0.4684	0.2104	0.167*
O71	0.0115 (7)	0.1174 (12)	0.2883 (15)	0.260 (11)	0.50
N71	0.0072 (4)	−0.0893 (11)	0.2463 (19)	0.082 (5)	0.50
C71	0.0125 (14)	0.0324 (18)	0.237 (4)	0.22 (3)	0.50
H71	0.0176	0.0630	0.1903	0.269*	0.50
C72	−0.0376 (11)	−0.129 (4)	0.231 (2)	0.133 (14)	0.50
H72A	−0.0544	−0.0501	0.2370	0.160*	0.50
H72B	−0.0453	−0.1978	0.2650	0.160*	0.50
C75	0.0329 (13)	−0.239 (4)	0.332 (2)	0.149 (14)	0.50
H75A	0.0287	−0.1699	0.3677	0.223*	0.50
H75B	0.0580	−0.2829	0.3425	0.223*	0.50
H75C	0.0118	−0.3043	0.3328	0.223*	0.50
C74	0.0333 (10)	−0.184 (5)	0.2663 (16)	0.150 (17)	0.50
H74A	0.0304	−0.2568	0.2307	0.181*	0.50
H74B	0.0597	−0.1459	0.2610	0.181*	0.50
C73	−0.0436 (12)	−0.184 (4)	0.148 (2)	0.115 (10)	0.50
H73A	−0.0459	−0.1095	0.1144	0.173*	0.50
H73B	−0.0673	−0.2384	0.1439	0.173*	0.50
H73C	−0.0210	−0.2387	0.1360	0.173*	0.50

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0174 (2)	0.0249 (3)	0.0210 (2)	0.00199 (17)	0.00184 (15)	−0.00041 (17)
Zn2	0.0184 (3)	0.0264 (4)	0.0175 (3)	−0.0031 (2)	0.0020 (2)	−0.0004 (2)
O1	0.0248 (15)	0.061 (2)	0.0460 (16)	0.0184 (14)	0.0065 (12)	0.0043 (15)
O2	0.0329 (18)	0.071 (2)	0.087 (2)	0.0131 (16)	0.0273 (16)	0.0244 (19)
O11	0.0226 (13)	0.0222 (15)	0.0318 (13)	−0.0033 (10)	0.0025 (10)	−0.0024 (11)
O12	0.0507 (19)	0.0407 (18)	0.0538 (17)	−0.0094 (14)	0.0278 (15)	−0.0105 (14)
O21	0.0282 (15)	0.0421 (16)	0.0279 (13)	0.0062 (12)	−0.0009 (11)	−0.0123 (11)
O22	0.0301 (14)	0.0319 (15)	0.0240 (13)	−0.0022 (12)	−0.0049 (11)	−0.0066 (11)
O28	0.0245 (15)	0.0464 (18)	0.0328 (14)	0.0015 (12)	0.0018 (11)	0.0188 (12)
O29	0.0260 (15)	0.0411 (17)	0.0216 (12)	0.0019 (12)	0.0041 (10)	0.0090 (11)
C1	0.026 (2)	0.036 (3)	0.045 (2)	0.0056 (19)	0.0019 (19)	−0.008 (2)
C2	0.018 (2)	0.035 (2)	0.037 (2)	0.0060 (17)	0.0036 (16)	−0.0031 (18)
C3	0.029 (2)	0.043 (3)	0.054 (3)	0.007 (2)	0.0108 (19)	0.011 (2)
C4	0.026 (2)	0.046 (3)	0.051 (2)	0.018 (2)	0.0051 (18)	0.009 (2)
C11	0.024 (2)	0.023 (2)	0.033 (2)	0.0012 (17)	−0.0026 (16)	−0.0013 (17)
C12	0.027 (2)	0.028 (2)	0.039 (2)	0.0013 (18)	0.0026 (17)	−0.0007 (18)
C13	0.039 (2)	0.036 (2)	0.039 (2)	−0.007 (2)	0.0130 (18)	−0.0025 (19)
C14	0.043 (2)	0.029 (2)	0.038 (2)	−0.003 (2)	0.0092 (18)	−0.0061 (18)
C21	0.027 (2)	0.026 (2)	0.0258 (19)	−0.0054 (18)	0.0039 (16)	−0.0010 (16)
C22	0.028 (2)	0.034 (2)	0.0223 (18)	−0.0021 (17)	0.0025 (15)	−0.0083 (16)
C23	0.029 (2)	0.051 (3)	0.033 (2)	0.0137 (19)	−0.0025 (17)	−0.0138 (19)
C24	0.029 (2)	0.057 (3)	0.029 (2)	−0.010 (2)	−0.0086 (17)	0.0139 (19)
C25	0.024 (2)	0.032 (2)	0.0257 (18)	0.0039 (17)	0.0020 (15)	0.0044 (16)
C26	0.027 (2)	0.057 (3)	0.038 (2)	−0.010 (2)	−0.0016 (18)	0.020 (2)
C27	0.032 (2)	0.066 (3)	0.030 (2)	0.009 (2)	−0.0079 (17)	−0.017 (2)
C28	0.029 (2)	0.022 (2)	0.0217 (18)	0.0048 (17)	0.0052 (16)	−0.0001 (15)
N31	0.062 (3)	0.057 (3)	0.077 (3)	0.008 (2)	0.012 (2)	0.010 (2)
O31	0.090 (3)	0.078 (3)	0.091 (3)	0.015 (2)	0.023 (2)	0.027 (2)
C31	0.060 (4)	0.056 (4)	0.086 (4)	0.009 (3)	0.005 (3)	−0.003 (3)
C32A	0.085 (5)	0.077 (5)	0.121 (5)	−0.002 (4)	−0.003 (4)	0.011 (4)
C33A	0.094 (6)	0.075 (5)	0.206 (10)	0.012 (4)	0.000 (7)	−0.026 (6)
C34	0.118 (6)	0.076 (5)	0.104 (5)	−0.025 (4)	0.030 (4)	0.010 (4)
C35	0.334 (13)	0.110 (6)	0.115 (6)	−0.099 (8)	0.112 (7)	−0.031 (5)
C32B	0.085 (5)	0.077 (5)	0.121 (5)	−0.002 (4)	−0.003 (4)	0.011 (4)
C33B	0.094 (6)	0.075 (5)	0.206 (10)	0.012 (4)	0.000 (7)	−0.026 (6)
N51	0.068 (3)	0.079 (3)	0.064 (3)	0.009 (2)	0.019 (2)	0.009 (2)
C52	0.135 (6)	0.084 (4)	0.049 (3)	−0.015 (4)	0.006 (3)	−0.008 (3)
C53	0.079 (5)	0.188 (8)	0.103 (5)	−0.005 (5)	−0.011 (4)	0.018 (5)
C54	0.091 (4)	0.081 (4)	0.065 (3)	−0.023 (4)	0.007 (3)	0.009 (3)
C55	0.103 (5)	0.139 (6)	0.095 (5)	−0.041 (5)	0.045 (4)	−0.011 (4)
O71	0.28 (2)	0.085 (10)	0.41 (4)	−0.061 (13)	−0.074 (19)	0.025 (15)
N71	0.000 (13)	0.082 (7)	0.162 (10)	0.004 (5)	−0.020 (12)	−0.036 (9)
C71	0.25 (6)	0.064 (12)	0.35 (5)	−0.037 (19)	−0.12 (5)	−0.06 (3)
C72	0.092 (17)	0.12 (2)	0.19 (3)	0.007 (16)	−0.022 (16)	−0.033 (17)
C75	0.21 (4)	0.14 (3)	0.09 (2)	0.05 (2)	0.00 (2)	0.014 (18)
C74	0.11 (2)	0.25 (5)	0.090 (17)	0.09 (2)	0.055 (16)	0.09 (2)
C73	0.106 (15)	0.13 (3)	0.10 (2)	−0.012 (17)	−0.025 (13)	−0.015 (15)

Geometric parameters (Å, º)

Zn1—O1	1.925 (2)	C32A—H32A	0.9700
Zn1—O21	1.970 (2)	C32A—H32B	0.9700
Zn1—O28	1.982 (2)	C33A—H33A	0.9600
Zn1—O11	1.995 (2)	C33A—H33B	0.9600
Zn2—O29	2.028 (2)	C33A—H33C	0.9600
Zn2—O29^i	2.028 (2)	C33A—H33D	1.1848
Zn2—O22	2.045 (2)	C33A—H33E	1.1860
Zn2—O22^i	2.045 (2)	C34—C35	1.462 (8)
Zn2—O11^i	2.277 (2)	C34—H34A	0.9700
Zn2—O11	2.277 (2)	C34—H34B	0.9700
O1—C1	1.279 (4)	C35—H35A	0.9600
O2—C1	1.223 (4)	C35—H35B	0.9600
O11—C11	1.296 (4)	C35—H35C	0.9600
O12—C11	1.234 (4)	C32B—C33B	1.5967
O12—H51B	2.0747	C32B—H32C	0.9700
O21—C21	1.264 (4)	C32B—H32D	0.9700
O22—C21^i	1.251 (4)	C33B—H33D	0.9630
O28—C28	1.261 (4)	C33B—H33E	0.9625
O29—C28	1.244 (4)	C33B—H33F	0.9752
C1—C2	1.511 (5)	N51—C54	1.478 (6)
C2—C4	1.373 (5)	N51—C52	1.488 (6)
C2—C3	1.382 (5)	N51—H51A	0.9000
C3—C4^ii	1.389 (5)	N51—H51B	0.9000
C3—H3	0.9300	C52—C53	1.466 (8)
C4—C3^ii	1.389 (5)	C52—H52A	0.9700
C4—H4	0.9300	C52—H52B	0.9700
C11—C12	1.493 (5)	C53—H53B	0.9600
C12—C14	1.382 (5)	C53—H53A	0.9600
C12—C13	1.399 (5)	C53—H53C	0.9600
C13—C14^iii	1.393 (5)	C54—C55	1.471 (7)
C13—H13	0.9300	C54—H54B	0.9700
C14—C13^iii	1.393 (5)	C54—H54A	0.9700
C14—H14	0.9300	C55—H55C	0.9600
C21—O22^i	1.251 (4)	C55—H55A	0.9600
C21—C22	1.500 (4)	C55—H55B	0.9600
C22—C27	1.378 (5)	O71—C71	1.25 (5)
C22—C23	1.381 (5)	O71—C71^vi	1.24 (4)
C23—C24^iv	1.383 (5)	O71—O71^vi	1.56 (4)
C23—H23	0.9300	O71—H55A	2.4315
C24—C23^v	1.383 (5)	N71—C71	1.23 (2)
C24—C25	1.388 (5)	N71—C74	1.32 (5)
C24—H24	0.9300	N71—C72	1.57 (4)
C25—C26	1.376 (5)	C71—H71	0.9300
C25—C28	1.501 (4)	C72—C73	1.60 (6)
C26—C27^v	1.377 (5)	C72—H72A	0.9700
C26—H26	0.9300	C72—H72B	0.9700
C27—C26^iv	1.377 (5)	C75—C74	1.31 (5)
C27—H27	0.9300	C75—H75A	0.9600
N31—C31	1.293 (6)	C75—H75B	0.9600
N31—C32B	1.33 (3)	C75—H75C	0.9600
N31—C34	1.477 (6)	C74—H74A	0.9700
N31—C32A	1.483 (8)	C74—H74B	0.9700
O31—C31	1.221 (6)	C73—H73A	0.9600
O31—H51A	1.8621	C73—H73B	0.9600
C31—H31	0.9300	C73—H73C	0.9600
C32A—C33A	1.448 (9)
O1—Zn1—O21	112.69 (11)	C22—C27—H27	119.7
O1—Zn1—O28	94.58 (11)	C26^iv—C27—H27	119.7
O21—Zn1—O28	112.22 (11)	O29—C28—O28	127.1 (3)
O1—Zn1—O11	130.35 (11)	O29—C28—C25	116.3 (3)
O21—Zn1—O11	99.51 (10)	O28—C28—C25	116.6 (3)
O28—Zn1—O11	107.36 (9)	C31—N31—C32B	117 (2)
O29—Zn2—O29^i	180.00 (18)	C31—N31—C34	120.6 (5)
O29—Zn2—O22	86.16 (9)	C32B—N31—C34	122 (2)
O29^i—Zn2—O22	93.84 (9)	C31—N31—C32A	120.4 (5)
O29—Zn2—O22^i	93.84 (9)	C32B—N31—C32A	4.9 (10)
O29^i—Zn2—O22^i	86.16 (9)	C34—N31—C32A	118.8 (5)
O22—Zn2—O22^i	180.00 (17)	C31—O31—H51A	114.2
O29—Zn2—O11^i	89.03 (9)	O31—C31—N31	127.0 (5)
O29^i—Zn2—O11^i	90.97 (9)	O31—C31—H31	116.5
O22—Zn2—O11^i	90.16 (9)	N31—C31—H31	116.5
O22^i—Zn2—O11^i	89.84 (9)	C33A—C32A—N31	113.4 (6)
O29—Zn2—O11	90.97 (9)	C33A—C32A—H32A	108.9
O29^i—Zn2—O11	89.03 (9)	N31—C32A—H32A	108.9
O22—Zn2—O11	89.84 (9)	C33A—C32A—H32B	108.9
O22^i—Zn2—O11	90.16 (9)	N31—C32A—H32B	108.9
O11^i—Zn2—O11	180.00 (8)	H32A—C32A—H32B	107.7
C1—O1—Zn1	114.6 (2)	C35—C34—N31	112.9 (5)
C11—O11—Zn1	112.1 (2)	C35—C34—H34A	109.0
C11—O11—Zn2	121.7 (2)	N31—C34—H34A	109.0
Zn1—O11—Zn2	100.47 (10)	C35—C34—H34B	109.0
C11—O12—H51B	153.8	N31—C34—H34B	109.0
C21—O21—Zn1	116.9 (2)	H34A—C34—H34B	107.8
C21^i—O22—Zn2	136.1 (2)	N31—C32B—C33B	97.8 (10)
C28—O28—Zn1	126.2 (2)	N31—C32B—H32C	112.2
C28—O29—Zn2	134.1 (2)	C33B—C32B—H32C	112.2
O2—C1—O1	123.4 (4)	N31—C32B—H32D	112.2
O2—C1—C2	120.7 (4)	C33B—C32B—H32D	112.2
O1—C1—C2	115.9 (3)	H32C—C32B—H32D	109.8
C4—C2—C3	118.4 (3)	C54—N51—C52	116.0 (4)
C4—C2—C1	121.0 (3)	C54—N51—H51A	108.3
C3—C2—C1	120.6 (3)	C52—N51—H51A	108.3
C2—C3—C4^ii	120.6 (4)	C54—N51—H51B	108.3
C2—C3—H3	119.7	C52—N51—H51B	108.3
C4^ii—C3—H3	119.7	H51A—N51—H51B	107.4
C2—C4—C3^ii	121.0 (4)	C53—C52—N51	114.7 (5)
C2—C4—H4	119.5	C53—C52—H52A	108.6
C3^ii—C4—H4	119.5	N51—C52—H52A	108.6
O12—C11—O11	122.9 (3)	C53—C52—H52B	108.6
O12—C11—C12	120.0 (3)	N51—C52—H52B	108.6
O11—C11—C12	117.1 (3)	H52A—C52—H52B	107.6
C14—C12—C13	119.5 (3)	C55—C54—N51	112.4 (5)
C14—C12—C11	121.2 (3)	C55—C54—H54B	109.1
C13—C12—C11	119.3 (3)	N51—C54—H54B	109.1
C14^iii—C13—C12	120.3 (3)	C55—C54—H54A	109.1
C14^iii—C13—H13	119.8	N51—C54—H54A	109.1
C12—C13—H13	119.8	H54B—C54—H54A	107.9
C12—C14—C13^iii	120.2 (3)	C71—O71—C71^vi	46 (5)
C12—C14—H14	119.9	C71—O71—O71^vi	50.9 (19)
C13^iii—C14—H14	119.9	C71^vi—O71—O71^vi	51 (3)
O22^i—C21—O21	124.9 (3)	C71—N71—C74	129 (3)
O22^i—C21—C22	117.4 (3)	C71—N71—C72	111 (3)
O21—C21—C22	117.6 (3)	C74—N71—C72	119.6 (17)
C27—C22—C23	118.7 (3)	N71—C71—O71	123 (5)
C27—C22—C21	120.2 (3)	N71—C71—H71	118.3
C23—C22—C21	121.1 (3)	O71—C71—H71	118.3
C22—C23—C24^iv	120.7 (3)	N71—C72—C73	110 (3)
C22—C23—H23	119.6	N71—C72—H72A	109.7
C24^iv—C23—H23	119.6	C73—C72—H72A	109.7
C23^v—C24—C25	120.5 (3)	N71—C72—H72B	109.7
C23^v—C24—H24	119.8	C73—C72—H72B	109.7
C25—C24—H24	119.8	H72A—C72—H72B	108.2
C26—C25—C24	118.3 (3)	C75—C74—N71	121 (3)
C26—C25—C28	120.6 (3)	C75—C74—H74A	107.1
C24—C25—C28	121.1 (3)	N71—C74—H74A	107.1
C25—C26—C27^v	121.3 (3)	C75—C74—H74B	107.1
C25—C26—H26	119.4	N71—C74—H74B	107.1
C27^v—C26—H26	119.4	H74A—C74—H74B	106.8
C22—C27—C26^iv	120.5 (3)
O21—Zn1—O1—C1	−64.2 (3)	O11—C11—C12—C13	−177.7 (3)
O28—Zn1—O1—C1	179.4 (3)	C14—C12—C13—C14^iii	−0.5 (6)
O11—Zn1—O1—C1	61.9 (3)	C11—C12—C13—C14^iii	−178.4 (3)
O1—Zn1—O11—C11	29.8 (3)	C13—C12—C14—C13^iii	0.5 (6)
O21—Zn1—O11—C11	160.7 (2)	C11—C12—C14—C13^iii	178.3 (3)
O28—Zn1—O11—C11	−82.3 (2)	Zn1—O21—C21—O22^i	2.9 (5)
O1—Zn1—O11—Zn2	160.45 (10)	Zn1—O21—C21—C22	−179.4 (2)
O21—Zn1—O11—Zn2	−68.60 (10)	O22^i—C21—C22—C27	−5.3 (5)
O28—Zn1—O11—Zn2	48.41 (11)	O21—C21—C22—C27	176.9 (3)
O29—Zn2—O11—C11	69.4 (3)	O22^i—C21—C22—C23	174.4 (3)
O29^i—Zn2—O11—C11	−110.6 (3)	O21—C21—C22—C23	−3.4 (5)
O22—Zn2—O11—C11	−16.7 (2)	C27—C22—C23—C24^iv	2.0 (6)
O22^i—Zn2—O11—C11	163.3 (2)	C21—C22—C23—C24^iv	−177.7 (3)
O29—Zn2—O11—Zn1	−54.91 (10)	C23^v—C24—C25—C26	0.0 (6)
O29^i—Zn2—O11—Zn1	125.09 (10)	C23^v—C24—C25—C28	−179.8 (3)
O22—Zn2—O11—Zn1	−141.06 (9)	C24—C25—C26—C27^v	−0.7 (6)
O22^i—Zn2—O11—Zn1	38.94 (9)	C28—C25—C26—C27^v	179.1 (4)
O1—Zn1—O21—C21	−162.0 (2)	C23—C22—C27—C26^iv	−1.2 (6)
O28—Zn1—O21—C21	−56.7 (3)	C21—C22—C27—C26^iv	178.5 (4)
O11—Zn1—O21—C21	56.6 (3)	Zn2—O29—C28—O28	−14.8 (6)
O29—Zn2—O22—C21^i	68.8 (3)	Zn2—O29—C28—C25	165.6 (2)
O29^i—Zn2—O22—C21^i	−111.2 (3)	Zn1—O28—C28—O29	−9.8 (5)
O11^i—Zn2—O22—C21^i	−20.2 (3)	Zn1—O28—C28—C25	169.8 (2)
O11—Zn2—O22—C21^i	159.8 (3)	C26—C25—C28—O29	18.3 (5)
O1—Zn1—O28—C28	−150.5 (3)	C24—C25—C28—O29	−161.9 (3)
O21—Zn1—O28—C28	92.7 (3)	C26—C25—C28—O28	−161.4 (4)
O11—Zn1—O28—C28	−15.6 (3)	C24—C25—C28—O28	18.4 (5)
O22—Zn2—O29—C28	139.7 (3)	H51A—O31—C31—N31	170.2
O22^i—Zn2—O29—C28	−40.3 (3)	C32B—N31—C31—O31	−2.1 (15)
O11^i—Zn2—O29—C28	−130.0 (3)	C34—N31—C31—O31	179.6 (5)
O11—Zn2—O29—C28	50.0 (3)	C32A—N31—C31—O31	−6.2 (9)
Zn1—O1—C1—O2	−5.4 (5)	C31—N31—C32A—C33A	105.9 (9)
Zn1—O1—C1—C2	173.7 (2)	C34—N31—C32A—C33A	−79.8 (9)
O2—C1—C2—C4	172.2 (4)	C31—N31—C34—C35	102.1 (7)
O1—C1—C2—C4	−6.9 (5)	C32B—N31—C34—C35	−76.2 (16)
O2—C1—C2—C3	−7.6 (6)	C32A—N31—C34—C35	−72.2 (8)
O1—C1—C2—C3	173.4 (3)	C31—N31—C32B—C33B	143.3 (7)
C4—C2—C3—C4^ii	0.0 (6)	C34—N31—C32B—C33B	−38.4 (8)
C1—C2—C3—C4^ii	179.8 (4)	C54—N51—C52—C53	68.2 (7)
C3—C2—C4—C3^ii	0.0 (7)	C52—N51—C54—C55	74.1 (6)
C1—C2—C4—C3^ii	−179.8 (4)	C74—N71—C71—O71	−87 (6)
H51B—O12—C11—O11	0.6	C72—N71—C71—O71	93 (5)
H51B—O12—C11—C12	177.7	C71^vi—O71—C71—N71	−57 (5)
Zn1—O11—C11—O12	21.5 (4)	O71^vi—O71—C71—N71	−128 (5)
Zn2—O11—C11—O12	−97.3 (4)	H55A—O71—C71—N71	164.2
Zn1—O11—C11—C12	−155.7 (2)	C71—N71—C72—C73	97 (4)
Zn2—O11—C11—C12	85.5 (3)	C74—N71—C72—C73	−83 (4)
O12—C11—C12—C14	−172.8 (3)	C71—N71—C74—C75	108 (6)
O11—C11—C12—C14	4.5 (5)	C72—N71—C74—C75	−72 (5)
O12—C11—C12—C13	5.0 (5)

Symmetry codes: (i) −x+1/2, −y+1/2, −z; (ii) −x, −y+1, −z; (iii) −x+1/2, −y+3/2, −z; (iv) x, −y, z−1/2; (v) x, −y, z+1/2; (vi) −x, y, −z+1/2.