Download citation
Download citation
link to html
In the title compound, [Zn(C8H4O4)(C18H10N4)]3n·2nC18H10N4, the three distinct ZnII atoms each exhibit a distorted cis-ZnN2O4 octa­hedral coordination geometry arising from an N,N-bidentate dipyrido[3,2-a:2,3′-c]phenazine (C18H10N4; DPPZ) mol­ecule and two O,O-bidentate 1,4-benzene­dicarboxyl­ate (C8H4O4; BDC) dianions. The three crystallographically independent [Zn(C8H4O4)(C18H10N4)]n polymeric strands propagate in the [001] direction. Two uncoordinated DPPZ mol­ecules complete the asymmetric unit. The structure is stabilized by C—H...O, C—H...N and π–π inter­actions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806052536/hb2218sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806052536/hb2218Isup2.hkl
Contains datablock I

CCDC reference: 294245

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.045
  • wR factor = 0.088
  • Data-to-parameter ratio = 13.3

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low .... 34 Perc. PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.68 Ratio PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.86 Ratio
Alert level C GOODF01_ALERT_2_C The least squares goodness of fit parameter lies outside the range 0.80 <> 2.00 Goodness of fit given = 0.708 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.16 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.09 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.20 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.04 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O5 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C105 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C53 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C70 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 8 PLAT432_ALERT_2_C Short Inter X...Y Contact O3 .. C112 .. 2.99 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact O11 .. C26 .. 3.00 Ang.
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: Mercury (Macrae et al., 2006); software used to prepare material for publication: SHELXS97.

catena-Poly[[[(dipyrido[3,2 - a:2',3'-c]phenazine)zinc(II)]-µ-benzene-1,4- dicarboxylato] dipyrido[3,2 - a:2',3'-c]phenazine 0.67-solvate] top
Crystal data top
[Zn(C8H4O4)(C18H10N4)]3·2C18H10N4F(000) = 4288
Mr = 2099.95Dx = 1.539 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 560 reflections
a = 18.474 (2) Åθ = 2.2–26.0°
b = 28.718 (4) ŵ = 0.87 mm1
c = 19.019 (2) ÅT = 293 K
β = 116.092 (2)°Block, yellow
V = 9062 (2) Å30.20 × 0.14 × 0.11 mm
Z = 4
Data collection top
Bruker APEX CCD area-detector
diffractometer
17865 independent reflections
Radiation source: fine-focus sealed tube6083 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.090
ω scansθmax = 26.1°, θmin = 1.4°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 1922
Tmin = 0.861, Tmax = 0.910k = 2335
50984 measured reflectionsl = 2322
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.045Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.088H-atom parameters constrained
S = 0.71 w = 1/[σ2(Fo2) + (0.0159P)2]
where P = (Fo2 + 2Fc2)/3
17865 reflections(Δ/σ)max = 0.002
1342 parametersΔρmax = 0.56 e Å3
0 restraintsΔρmin = 0.31 e Å3
Special details top

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

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
N181.3312 (2)0.88348 (14)0.58485 (18)0.0384 (10)
N10.1546 (2)0.61596 (14)0.11673 (17)0.0387 (10)
N80.6751 (2)0.60507 (14)0.48789 (18)0.0400 (10)
N70.8184 (2)0.60605 (14)0.48764 (18)0.0390 (10)
N20.0161 (2)0.60120 (14)0.10990 (18)0.0394 (10)
N171.4723 (2)0.89842 (14)0.58319 (19)0.0406 (10)
N30.0666 (2)0.43561 (16)0.0858 (2)0.0552 (12)
N201.4465 (2)1.06354 (16)0.6122 (2)0.0562 (12)
N40.2150 (2)0.45260 (16)0.0919 (2)0.0556 (12)
N191.2971 (2)1.04622 (16)0.6159 (2)0.0540 (12)
N60.8364 (3)0.43862 (18)0.5089 (2)0.0628 (13)
N50.6854 (3)0.43802 (18)0.5136 (2)0.0595 (12)
N131.5539 (2)0.45610 (16)0.3115 (2)0.0531 (12)
N161.7504 (2)0.55535 (16)0.2855 (2)0.0551 (12)
N141.6551 (2)0.37822 (16)0.3272 (2)0.0618 (12)
N151.8486 (3)0.48184 (16)0.3052 (2)0.0621 (13)
N111.2615 (2)0.43718 (17)0.3014 (2)0.0565 (12)
N101.0468 (2)0.53491 (15)0.2929 (2)0.0515 (12)
N121.3499 (3)0.51265 (17)0.3036 (2)0.0645 (14)
N91.1353 (3)0.61417 (16)0.2839 (2)0.0678 (13)
O60.68895 (17)0.68515 (11)0.37055 (14)0.0439 (9)
O50.81431 (18)0.70788 (12)0.43465 (16)0.0571 (11)
O10.00863 (17)0.67616 (12)0.24139 (15)0.0537 (10)
O20.11760 (19)0.71691 (12)0.17106 (18)0.0583 (11)
O111.36519 (17)0.81234 (11)0.47005 (14)0.0527 (10)
O121.49010 (17)0.79209 (11)0.54126 (17)0.0543 (10)
O101.37352 (19)0.71543 (11)0.13885 (18)0.0562 (10)
O30.12075 (17)0.81150 (12)0.50672 (14)0.0534 (10)
O91.47900 (17)0.67293 (13)0.21024 (16)0.0605 (10)
O40.00543 (17)0.79144 (11)0.57533 (16)0.0563 (10)
O80.79903 (17)0.81117 (11)0.09419 (15)0.0449 (9)
O70.67249 (18)0.79147 (11)0.03134 (17)0.0588 (11)
C460.7471 (3)0.72664 (15)0.2990 (2)0.0320 (12)
C520.8138 (3)0.74998 (16)0.3012 (2)0.0366 (12)
H52A0.86060.75190.34800.044*
C450.7509 (3)0.70542 (16)0.3730 (3)0.0367 (12)
C470.6778 (2)0.72349 (16)0.2293 (2)0.0387 (13)
H47A0.63310.70750.22730.046*
C80.0631 (3)0.70531 (18)0.2354 (3)0.0433 (14)
C70.0607 (3)0.72575 (16)0.3097 (3)0.0384 (13)
C10.1259 (3)0.75195 (18)0.3049 (3)0.0558 (16)
H1A0.17010.75640.25670.067*
C100.0604 (3)0.56275 (18)0.1066 (2)0.0349 (12)
C50.0046 (3)0.74002 (16)0.4471 (2)0.0434 (13)
H5B0.04910.73600.49530.052*
C1141.4336 (3)0.93656 (18)0.5912 (2)0.0347 (12)
C90.1359 (3)0.57130 (18)0.1113 (2)0.0348 (12)
C30.0598 (3)0.76624 (16)0.4427 (2)0.0381 (12)
C60.0041 (3)0.71952 (16)0.3810 (3)0.0448 (14)
H6B0.04760.70160.38500.054*
C1131.3556 (3)0.92763 (17)0.5921 (2)0.0347 (12)
C140.0370 (3)0.51826 (19)0.1003 (2)0.0398 (13)
C1001.4632 (3)0.98140 (18)0.5978 (2)0.0374 (12)
C1121.2604 (3)0.87410 (17)0.5844 (2)0.0446 (13)
H11B1.24300.84340.57880.053*
C130.0368 (3)0.51261 (19)0.0969 (2)0.0506 (15)
H13B0.05500.48300.09280.061*
C120.0818 (3)0.5511 (2)0.0997 (2)0.0539 (16)
H12B0.13090.54790.09770.065*
C991.5375 (3)0.98695 (18)0.5951 (2)0.0472 (14)
H99A1.55971.01650.59890.057*
C110.0532 (3)0.59514 (19)0.1058 (2)0.0486 (14)
H11C0.08370.62110.10700.058*
C971.5422 (3)0.90480 (19)0.5807 (2)0.0486 (14)
H97A1.56920.87890.57450.058*
C981.5770 (3)0.9485 (2)0.5868 (2)0.0516 (15)
H98A1.62640.95160.58540.062*
C961.4283 (3)0.79147 (17)0.4774 (3)0.0399 (13)
C160.1181 (3)0.4007 (2)0.0800 (3)0.0591 (15)
C150.0887 (3)0.47864 (19)0.0956 (2)0.0462 (14)
C1011.4163 (3)1.02075 (19)0.6060 (2)0.0419 (13)
C891.4912 (3)0.73907 (17)0.4151 (3)0.0483 (14)
H89A1.53470.73480.46390.058*
C951.4274 (3)0.76665 (16)0.4079 (2)0.0371 (12)
C20.1250 (3)0.77131 (18)0.3711 (3)0.0549 (16)
H2A0.16940.78820.36740.066*
C200.2446 (4)0.3716 (2)0.0735 (3)0.091 (2)
H20B0.29330.37670.07560.109*
C230.1860 (3)0.53436 (18)0.1078 (2)0.0403 (13)
C1091.3114 (3)0.96467 (16)0.6004 (2)0.0361 (12)
C440.7104 (3)0.56353 (18)0.4935 (2)0.0350 (12)
C210.1927 (3)0.4094 (2)0.0823 (3)0.0601 (15)
C260.2237 (3)0.62543 (18)0.1197 (2)0.0475 (13)
H26A0.23690.65630.12310.057*
C941.3638 (3)0.77261 (18)0.3353 (3)0.0578 (16)
H94A1.32000.79070.33040.069*
C170.0991 (3)0.3547 (2)0.0675 (3)0.090 (2)
H17A0.05040.34870.06590.109*
C1021.4025 (3)1.0982 (2)0.6205 (3)0.0633 (16)
C1071.3282 (3)1.0894 (2)0.6237 (3)0.0634 (16)
C1061.2846 (4)1.1274 (2)0.6342 (3)0.093 (2)
H10B1.23631.12220.63700.112*
C931.3638 (3)0.75228 (18)0.2697 (3)0.0573 (16)
H93A1.32090.75730.22080.069*
C430.7896 (3)0.56384 (19)0.4930 (2)0.0370 (12)
C1101.2371 (3)0.95343 (18)0.6003 (2)0.0475 (14)
H11D1.20530.97680.60600.057*
C240.2584 (3)0.54485 (19)0.1121 (2)0.0500 (15)
H24A0.29320.52120.11130.060*
C250.2766 (3)0.5906 (2)0.1177 (2)0.0519 (14)
H25A0.32440.59820.12020.062*
C1111.2120 (3)0.90859 (19)0.5918 (2)0.0509 (14)
H11E1.16270.90100.59110.061*
C280.5647 (3)0.5654 (2)0.4923 (3)0.0662 (17)
H28A0.51400.56700.49130.079*
C270.6026 (3)0.60613 (19)0.4878 (2)0.0513 (14)
H27A0.57740.63460.48470.062*
C410.9339 (3)0.5681 (2)0.4892 (3)0.0704 (18)
H41A0.98330.57030.48730.085*
C300.6762 (3)0.52102 (19)0.4988 (2)0.0423 (13)
C290.6000 (3)0.5236 (2)0.4981 (3)0.0611 (16)
H29A0.57400.49660.50170.073*
C390.8304 (3)0.52262 (19)0.4974 (2)0.0398 (13)
C190.2247 (4)0.3282 (2)0.0620 (4)0.110 (2)
H19B0.25990.30390.05680.132*
C400.9045 (3)0.5257 (2)0.4958 (3)0.0605 (16)
H40A0.93410.49890.49920.073*
C180.1516 (4)0.3187 (2)0.0576 (4)0.109 (2)
H18A0.13950.28860.04820.130*
C220.1639 (3)0.48674 (19)0.0990 (2)0.0431 (13)
C1081.3412 (3)1.01178 (18)0.6076 (2)0.0423 (13)
C420.8896 (3)0.60796 (19)0.4852 (2)0.0564 (15)
H42A0.91000.63680.48080.068*
C380.7949 (3)0.4781 (2)0.5039 (2)0.0482 (14)
C1041.3864 (4)1.1802 (2)0.6363 (4)0.127 (3)
H10C1.40451.21070.63990.152*
C1031.4306 (4)1.1444 (2)0.6272 (4)0.096 (2)
H10D1.47921.15060.62560.115*
C1051.3132 (5)1.1704 (3)0.6401 (4)0.134 (3)
H10E1.28411.19500.64700.161*
C320.7272 (4)0.3984 (2)0.5196 (3)0.0683 (18)
C330.6948 (4)0.3551 (2)0.5293 (3)0.092 (2)
H33A0.64610.35430.53260.110*
C310.7192 (4)0.4774 (2)0.5062 (2)0.0501 (15)
C370.8023 (4)0.3985 (2)0.5167 (3)0.0694 (17)
C360.8421 (4)0.3559 (2)0.5199 (3)0.101 (2)
H36A0.89030.35580.51560.121*
C350.8105 (5)0.3156 (3)0.5293 (4)0.118 (3)
H35A0.83790.28780.53310.141*
C340.7358 (5)0.3149 (3)0.5336 (4)0.116 (3)
H34A0.71450.28670.53940.140*
C751.6248 (3)0.46054 (19)0.3085 (2)0.0450 (13)
C821.6745 (3)0.4215 (2)0.3162 (2)0.0484 (14)
C731.6035 (3)0.5461 (2)0.2908 (2)0.0536 (15)
H73A1.55450.54290.29300.064*
C881.7242 (3)0.51326 (19)0.2960 (2)0.0449 (13)
C741.6506 (3)0.50695 (18)0.2982 (2)0.0421 (13)
C831.7523 (3)0.4284 (2)0.3145 (2)0.0463 (14)
C711.7027 (3)0.59174 (19)0.2781 (2)0.0584 (15)
H71A1.72030.62090.27110.070*
C761.5334 (3)0.4120 (2)0.3235 (3)0.0579 (16)
C721.6282 (3)0.58912 (19)0.2803 (2)0.0559 (15)
H72A1.59690.61550.27470.067*
C801.5631 (3)0.3289 (2)0.3471 (3)0.0825 (18)
H80A1.59720.30370.35390.099*
C771.4598 (3)0.4054 (2)0.3285 (3)0.0779 (19)
H77A1.42510.43020.32180.094*
C791.4919 (4)0.3230 (2)0.3527 (3)0.099 (2)
H79A1.47720.29360.36260.119*
C781.4413 (4)0.3615 (3)0.3435 (4)0.099 (2)
H78A1.39350.35690.34770.119*
C871.7764 (3)0.4732 (2)0.3055 (2)0.0481 (14)
C841.8045 (3)0.39118 (19)0.3239 (2)0.0581 (15)
H84A1.79040.36090.33020.070*
C861.8965 (3)0.4459 (2)0.3145 (3)0.0703 (19)
H86A1.94630.45150.31510.084*
C811.5837 (3)0.3734 (2)0.3310 (3)0.0591 (15)
C851.8776 (3)0.4005 (2)0.3234 (3)0.0713 (18)
H85A1.91360.37650.32910.086*
C911.4274 (3)0.72455 (17)0.2763 (3)0.0425 (13)
C490.7409 (3)0.76772 (15)0.1642 (2)0.0318 (12)
C40.0579 (3)0.79099 (17)0.5125 (3)0.0398 (13)
C510.8109 (3)0.77036 (15)0.2341 (2)0.0394 (13)
H51A0.85590.78580.23570.047*
C500.7376 (3)0.79132 (17)0.0924 (3)0.0401 (13)
C921.4280 (3)0.70300 (19)0.2048 (3)0.0445 (14)
C901.4906 (3)0.71774 (16)0.3494 (3)0.0480 (14)
H90A1.53330.69860.35460.058*
C480.6751 (3)0.74402 (16)0.1629 (2)0.0397 (13)
H48A0.62820.74190.11630.048*
C581.1528 (3)0.48517 (18)0.2979 (2)0.0404 (12)
C621.2289 (3)0.47932 (19)0.2990 (2)0.0436 (13)
C681.1629 (3)0.5709 (2)0.2887 (2)0.0458 (13)
C571.1194 (3)0.53158 (18)0.2933 (2)0.0429 (13)
C591.1112 (3)0.4447 (2)0.3007 (2)0.0501 (14)
H59A1.06120.44710.30120.060*
C671.2434 (3)0.5647 (2)0.2921 (2)0.0490 (14)
C631.2752 (3)0.5202 (2)0.2979 (2)0.0467 (14)
C651.3657 (3)0.5952 (2)0.2977 (3)0.0687 (17)
H65A1.39820.61980.29750.082*
C601.1440 (3)0.40219 (19)0.3026 (2)0.0558 (15)
H60A1.11690.37510.30390.067*
C611.2192 (3)0.4001 (2)0.3025 (2)0.0597 (15)
H61A1.24130.37090.30330.072*
C661.2897 (3)0.6029 (2)0.2926 (3)0.0640 (16)
H66A1.27010.63300.28960.077*
C691.0620 (3)0.6182 (2)0.2845 (3)0.0668 (17)
C641.3918 (3)0.5499 (3)0.3032 (3)0.077 (2)
H64A1.44310.54500.30690.092*
C561.0182 (3)0.5785 (2)0.2893 (3)0.0556 (15)
C550.9428 (3)0.5857 (2)0.2907 (3)0.0745 (19)
H55A0.91270.56040.29350.089*
C530.9594 (4)0.6688 (3)0.2843 (4)0.126 (3)
H53A0.93930.69860.28400.152*
C540.9153 (4)0.6296 (3)0.2879 (4)0.102 (2)
H54A0.86570.63400.28830.122*
C701.0314 (4)0.6632 (3)0.2814 (4)0.115 (2)
H70A1.05980.68900.27730.138*
Zn20.74422 (3)0.663277 (18)0.48392 (3)0.03978 (14)
Zn31.41656 (3)0.83417 (2)0.58424 (3)0.04289 (16)
Zn10.06811 (3)0.66557 (2)0.11998 (3)0.04340 (16)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
N180.039 (2)0.040 (3)0.040 (2)0.004 (2)0.0212 (19)0.0010 (19)
N10.036 (2)0.050 (3)0.033 (2)0.011 (2)0.0190 (18)0.0023 (19)
N80.045 (3)0.041 (3)0.039 (2)0.001 (2)0.0224 (19)0.001 (2)
N70.038 (2)0.042 (3)0.038 (2)0.001 (2)0.0183 (19)0.002 (2)
N20.035 (2)0.052 (3)0.035 (2)0.001 (2)0.0181 (18)0.004 (2)
N170.043 (3)0.041 (3)0.045 (2)0.000 (2)0.0267 (19)0.002 (2)
N30.061 (3)0.036 (3)0.078 (3)0.001 (3)0.039 (2)0.002 (2)
N200.062 (3)0.044 (3)0.071 (3)0.002 (3)0.037 (2)0.001 (2)
N40.060 (3)0.044 (3)0.077 (3)0.006 (3)0.044 (2)0.003 (2)
N190.058 (3)0.040 (3)0.074 (3)0.003 (3)0.038 (2)0.007 (2)
N60.089 (4)0.046 (3)0.057 (3)0.014 (3)0.036 (2)0.001 (2)
N50.080 (3)0.045 (3)0.054 (3)0.005 (3)0.030 (2)0.000 (2)
N130.049 (3)0.054 (4)0.061 (3)0.009 (3)0.029 (2)0.012 (2)
N160.058 (3)0.051 (3)0.061 (3)0.005 (3)0.030 (2)0.002 (2)
N140.060 (3)0.058 (4)0.073 (3)0.007 (3)0.035 (2)0.013 (3)
N150.053 (3)0.073 (4)0.071 (3)0.008 (3)0.038 (2)0.002 (3)
N110.057 (3)0.054 (4)0.070 (3)0.001 (3)0.038 (2)0.005 (3)
N100.044 (3)0.052 (3)0.061 (3)0.005 (2)0.026 (2)0.001 (2)
N120.045 (3)0.077 (4)0.080 (3)0.005 (3)0.036 (2)0.001 (3)
N90.069 (3)0.051 (4)0.098 (4)0.005 (3)0.051 (3)0.013 (3)
O60.0425 (19)0.051 (3)0.043 (2)0.0038 (18)0.0236 (15)0.0074 (16)
O50.059 (2)0.069 (3)0.033 (2)0.019 (2)0.0108 (17)0.0085 (18)
O10.051 (2)0.069 (3)0.045 (2)0.004 (2)0.0253 (16)0.0150 (18)
O20.074 (3)0.055 (3)0.043 (2)0.017 (2)0.0237 (19)0.0023 (19)
O110.048 (2)0.069 (3)0.0385 (19)0.0214 (19)0.0163 (16)0.0080 (17)
O120.049 (2)0.068 (3)0.041 (2)0.0155 (19)0.0155 (17)0.0062 (18)
O100.079 (3)0.046 (3)0.043 (2)0.001 (2)0.0267 (19)0.0066 (18)
O30.041 (2)0.076 (3)0.044 (2)0.0172 (19)0.0183 (16)0.0120 (17)
O90.048 (2)0.079 (3)0.057 (2)0.011 (2)0.0251 (17)0.020 (2)
O40.048 (2)0.073 (3)0.038 (2)0.0175 (19)0.0107 (16)0.0111 (18)
O80.042 (2)0.053 (3)0.047 (2)0.0041 (18)0.0262 (16)0.0045 (16)
O70.055 (2)0.067 (3)0.042 (2)0.014 (2)0.0094 (17)0.0147 (19)
C460.035 (3)0.028 (3)0.033 (3)0.003 (2)0.014 (2)0.003 (2)
C520.030 (3)0.039 (3)0.034 (3)0.000 (2)0.008 (2)0.001 (2)
C450.047 (3)0.024 (3)0.045 (3)0.002 (3)0.027 (3)0.001 (3)
C470.034 (3)0.039 (3)0.045 (3)0.004 (2)0.020 (2)0.005 (3)
C80.052 (4)0.033 (4)0.056 (4)0.007 (3)0.033 (3)0.006 (3)
C70.043 (3)0.036 (3)0.038 (3)0.003 (3)0.020 (3)0.008 (2)
C10.044 (3)0.076 (5)0.039 (3)0.021 (3)0.010 (3)0.012 (3)
C100.036 (3)0.038 (4)0.033 (3)0.003 (3)0.017 (2)0.003 (2)
C50.038 (3)0.053 (4)0.033 (3)0.007 (3)0.010 (2)0.003 (2)
C1140.039 (3)0.039 (4)0.029 (3)0.003 (3)0.016 (2)0.001 (2)
C90.040 (3)0.038 (4)0.027 (3)0.008 (3)0.016 (2)0.003 (2)
C30.034 (3)0.045 (4)0.034 (3)0.002 (3)0.014 (2)0.002 (2)
C60.038 (3)0.055 (4)0.043 (3)0.004 (3)0.020 (3)0.014 (3)
C1130.043 (3)0.037 (4)0.026 (3)0.002 (3)0.017 (2)0.004 (2)
C140.038 (3)0.047 (4)0.038 (3)0.005 (3)0.021 (2)0.003 (2)
C1000.038 (3)0.042 (4)0.034 (3)0.004 (3)0.018 (2)0.002 (2)
C1120.045 (3)0.040 (4)0.048 (3)0.008 (3)0.019 (3)0.003 (2)
C130.050 (4)0.049 (4)0.058 (3)0.003 (3)0.029 (3)0.000 (3)
C120.046 (3)0.069 (5)0.056 (3)0.008 (3)0.031 (3)0.004 (3)
C990.051 (3)0.044 (4)0.050 (3)0.007 (3)0.026 (3)0.006 (3)
C110.050 (3)0.048 (4)0.054 (3)0.009 (3)0.029 (3)0.004 (3)
C970.050 (3)0.054 (4)0.053 (3)0.005 (3)0.033 (3)0.002 (3)
C980.040 (3)0.059 (5)0.066 (4)0.001 (3)0.033 (3)0.005 (3)
C960.048 (3)0.038 (4)0.039 (3)0.006 (3)0.024 (3)0.002 (3)
C160.068 (4)0.031 (4)0.091 (4)0.004 (3)0.046 (3)0.007 (3)
C150.055 (4)0.045 (4)0.042 (3)0.002 (3)0.024 (3)0.003 (3)
C1010.050 (3)0.034 (4)0.039 (3)0.006 (3)0.017 (2)0.003 (2)
C890.045 (3)0.052 (4)0.043 (3)0.007 (3)0.015 (3)0.007 (3)
C950.035 (3)0.042 (4)0.036 (3)0.003 (3)0.017 (2)0.005 (2)
C20.041 (3)0.075 (5)0.048 (3)0.016 (3)0.019 (3)0.011 (3)
C200.097 (5)0.042 (4)0.160 (6)0.001 (4)0.080 (4)0.010 (4)
C230.040 (3)0.050 (4)0.035 (3)0.001 (3)0.020 (2)0.004 (2)
C1090.044 (3)0.033 (3)0.033 (3)0.003 (3)0.019 (2)0.001 (2)
C440.044 (3)0.028 (3)0.031 (3)0.000 (3)0.015 (2)0.001 (2)
C210.064 (4)0.039 (4)0.092 (4)0.007 (3)0.048 (3)0.014 (3)
C260.049 (3)0.048 (4)0.044 (3)0.013 (3)0.019 (3)0.005 (2)
C940.043 (3)0.078 (5)0.047 (3)0.022 (3)0.014 (3)0.013 (3)
C170.083 (5)0.048 (5)0.162 (6)0.014 (4)0.074 (4)0.004 (4)
C1020.071 (4)0.037 (4)0.093 (4)0.010 (4)0.046 (3)0.007 (3)
C1070.072 (4)0.044 (4)0.083 (4)0.005 (4)0.043 (3)0.012 (3)
C1060.103 (5)0.045 (5)0.164 (6)0.004 (4)0.088 (5)0.023 (4)
C930.050 (3)0.073 (5)0.036 (3)0.009 (3)0.007 (3)0.015 (3)
C430.039 (3)0.041 (4)0.030 (3)0.004 (3)0.014 (2)0.002 (2)
C1100.041 (3)0.048 (4)0.060 (3)0.002 (3)0.028 (3)0.005 (3)
C240.038 (3)0.059 (5)0.057 (3)0.001 (3)0.025 (3)0.004 (3)
C250.036 (3)0.061 (4)0.065 (4)0.002 (3)0.028 (3)0.000 (3)
C1110.039 (3)0.055 (4)0.065 (4)0.009 (3)0.027 (3)0.004 (3)
C280.048 (4)0.062 (5)0.098 (4)0.008 (4)0.041 (3)0.002 (4)
C270.049 (3)0.051 (4)0.057 (3)0.003 (3)0.026 (3)0.006 (3)
C410.047 (4)0.067 (5)0.111 (5)0.009 (4)0.047 (3)0.007 (4)
C300.049 (3)0.045 (4)0.033 (3)0.003 (3)0.018 (2)0.001 (2)
C290.067 (4)0.048 (4)0.074 (4)0.011 (4)0.036 (3)0.008 (3)
C390.044 (3)0.043 (4)0.032 (3)0.002 (3)0.017 (2)0.004 (2)
C190.111 (5)0.052 (5)0.204 (7)0.007 (5)0.105 (5)0.006 (5)
C400.052 (4)0.055 (5)0.079 (4)0.015 (3)0.033 (3)0.003 (3)
C180.118 (6)0.037 (5)0.199 (7)0.000 (4)0.096 (6)0.002 (4)
C220.045 (3)0.045 (4)0.048 (3)0.006 (3)0.028 (2)0.004 (3)
C1080.049 (3)0.036 (4)0.044 (3)0.001 (3)0.023 (2)0.000 (2)
C420.050 (4)0.056 (4)0.067 (4)0.002 (3)0.029 (3)0.002 (3)
C380.063 (4)0.043 (4)0.033 (3)0.008 (4)0.016 (3)0.000 (3)
C1040.134 (7)0.054 (6)0.218 (8)0.023 (5)0.101 (6)0.031 (5)
C1030.100 (5)0.049 (5)0.165 (6)0.016 (4)0.083 (5)0.017 (4)
C1050.150 (7)0.053 (6)0.247 (8)0.012 (5)0.131 (7)0.039 (6)
C320.106 (6)0.046 (5)0.051 (4)0.004 (4)0.032 (4)0.002 (3)
C330.149 (6)0.043 (5)0.097 (5)0.005 (5)0.065 (4)0.003 (4)
C310.071 (4)0.041 (4)0.034 (3)0.006 (3)0.019 (3)0.001 (3)
C370.110 (6)0.042 (5)0.059 (4)0.009 (4)0.038 (4)0.001 (3)
C360.164 (7)0.044 (5)0.122 (5)0.017 (5)0.087 (5)0.001 (4)
C350.178 (8)0.048 (6)0.151 (7)0.034 (6)0.093 (6)0.017 (5)
C340.192 (10)0.049 (6)0.120 (6)0.010 (6)0.080 (6)0.002 (4)
C750.037 (3)0.050 (4)0.050 (3)0.004 (3)0.021 (2)0.005 (3)
C820.046 (3)0.053 (4)0.047 (3)0.001 (3)0.022 (3)0.008 (3)
C730.054 (3)0.061 (4)0.051 (3)0.006 (3)0.027 (3)0.003 (3)
C880.046 (3)0.049 (4)0.040 (3)0.001 (3)0.020 (2)0.003 (3)
C740.047 (3)0.047 (4)0.037 (3)0.005 (3)0.022 (2)0.007 (2)
C830.046 (3)0.055 (4)0.041 (3)0.003 (3)0.022 (2)0.006 (3)
C710.071 (4)0.051 (4)0.056 (3)0.005 (3)0.031 (3)0.010 (3)
C760.049 (4)0.055 (5)0.076 (4)0.009 (3)0.033 (3)0.014 (3)
C720.062 (4)0.050 (4)0.057 (3)0.014 (3)0.027 (3)0.003 (3)
C800.074 (4)0.067 (5)0.114 (5)0.011 (4)0.048 (4)0.009 (4)
C770.061 (4)0.080 (6)0.102 (5)0.004 (4)0.045 (3)0.008 (4)
C790.089 (5)0.074 (6)0.142 (6)0.021 (4)0.058 (5)0.012 (4)
C780.075 (5)0.087 (6)0.158 (6)0.019 (5)0.072 (4)0.017 (5)
C870.038 (3)0.066 (5)0.044 (3)0.009 (3)0.022 (2)0.005 (3)
C840.054 (4)0.063 (4)0.060 (4)0.013 (3)0.028 (3)0.003 (3)
C860.048 (4)0.087 (6)0.086 (4)0.006 (4)0.038 (3)0.007 (4)
C810.050 (4)0.055 (5)0.078 (4)0.001 (3)0.034 (3)0.005 (3)
C850.059 (4)0.088 (6)0.068 (4)0.014 (4)0.029 (3)0.013 (4)
C910.039 (3)0.047 (4)0.043 (3)0.002 (3)0.020 (3)0.005 (3)
C490.037 (3)0.029 (3)0.034 (3)0.004 (2)0.019 (2)0.003 (2)
C40.046 (3)0.039 (4)0.035 (3)0.001 (3)0.019 (3)0.002 (3)
C510.038 (3)0.039 (4)0.044 (3)0.006 (3)0.020 (2)0.003 (3)
C500.053 (4)0.031 (4)0.040 (3)0.006 (3)0.024 (3)0.001 (3)
C920.052 (4)0.048 (4)0.038 (3)0.020 (3)0.023 (3)0.011 (3)
C900.040 (3)0.047 (4)0.059 (4)0.016 (3)0.023 (3)0.006 (3)
C480.034 (3)0.045 (4)0.034 (3)0.001 (3)0.010 (2)0.004 (2)
C580.043 (3)0.047 (4)0.031 (3)0.001 (3)0.015 (2)0.002 (2)
C620.042 (3)0.046 (4)0.040 (3)0.004 (3)0.016 (2)0.004 (3)
C680.047 (3)0.048 (4)0.046 (3)0.001 (3)0.023 (2)0.007 (3)
C570.041 (3)0.050 (4)0.042 (3)0.001 (3)0.022 (2)0.002 (3)
C590.039 (3)0.064 (4)0.049 (3)0.002 (3)0.021 (2)0.005 (3)
C670.048 (3)0.054 (4)0.049 (3)0.005 (3)0.025 (3)0.003 (3)
C630.042 (3)0.055 (4)0.046 (3)0.001 (3)0.023 (3)0.002 (3)
C650.063 (4)0.065 (5)0.090 (4)0.020 (4)0.044 (3)0.000 (4)
C600.058 (4)0.051 (4)0.059 (3)0.001 (3)0.026 (3)0.003 (3)
C610.059 (4)0.058 (5)0.067 (4)0.018 (3)0.032 (3)0.009 (3)
C660.070 (4)0.064 (5)0.066 (4)0.007 (4)0.038 (3)0.000 (3)
C690.060 (4)0.052 (5)0.096 (4)0.014 (4)0.041 (3)0.019 (3)
C640.051 (4)0.092 (6)0.099 (5)0.011 (4)0.044 (3)0.004 (4)
C560.049 (4)0.060 (5)0.064 (4)0.011 (3)0.030 (3)0.004 (3)
C550.061 (4)0.081 (5)0.097 (5)0.017 (4)0.048 (3)0.013 (4)
C530.123 (6)0.065 (6)0.235 (8)0.036 (5)0.119 (6)0.044 (6)
C540.080 (5)0.091 (6)0.168 (6)0.041 (5)0.086 (5)0.028 (5)
C700.112 (5)0.071 (6)0.206 (7)0.034 (5)0.111 (5)0.047 (5)
Zn20.0475 (3)0.0409 (3)0.0345 (3)0.0003 (4)0.0213 (2)0.0003 (3)
Zn30.0543 (4)0.0409 (4)0.0394 (3)0.0008 (3)0.0260 (3)0.0005 (3)
Zn10.0529 (4)0.0444 (4)0.0376 (3)0.0002 (3)0.0243 (3)0.0005 (3)
Geometric parameters (Å, º) top
Zn1—N12.121 (4)C2—H2A0.9300
Zn1—N22.130 (4)C20—C191.343 (7)
Zn1—O12.098 (3)C20—C211.410 (7)
Zn1—O22.176 (3)C20—H20B0.9300
Zn1—O3i2.044 (3)C23—C241.408 (5)
Zn1—O4i2.260 (3)C23—C221.458 (6)
Zn2—N82.125 (4)C109—C1101.409 (5)
Zn2—N72.121 (4)C109—C1081.444 (6)
Zn2—O62.037 (3)C44—C301.398 (6)
Zn2—O52.294 (3)C44—C431.468 (5)
Zn2—O8i2.024 (3)C26—C251.389 (6)
Zn2—O7i2.304 (3)C26—H26A0.9300
Zn3—N182.123 (4)C94—C931.379 (5)
Zn3—N172.118 (4)C94—H94A0.9300
Zn3—O112.049 (3)C17—C181.373 (7)
Zn3—O122.225 (3)C17—H17A0.9300
Zn3—O10i2.114 (3)C102—C1031.408 (7)
Zn3—O9i2.164 (3)C102—C1071.424 (7)
N18—C1121.331 (5)C107—C1061.423 (7)
N18—C1131.332 (5)C106—C1051.329 (8)
N1—C261.330 (5)C106—H10B0.9300
N1—C91.344 (5)C93—C911.378 (6)
N8—C271.340 (5)C93—H93A0.9300
N8—C441.341 (5)C43—C391.386 (6)
N7—C421.337 (5)C110—C1111.354 (6)
N7—C431.345 (5)C110—H11D0.9300
N2—C111.329 (5)C24—C251.371 (6)
N2—C101.359 (5)C24—H24A0.9300
N17—C971.326 (5)C25—H25A0.9300
N17—C1141.354 (5)C111—H11E0.9300
N3—C151.340 (6)C28—C291.348 (7)
N3—C161.353 (6)C28—C271.384 (6)
N20—C1011.333 (5)C28—H28A0.9300
N20—C1021.337 (6)C27—H27A0.9300
N4—C221.326 (5)C41—C401.360 (7)
N4—C211.345 (6)C41—C421.391 (7)
N19—C1081.335 (5)C41—H41A0.9300
N19—C1071.346 (6)C30—C291.405 (6)
N6—C381.348 (6)C30—C311.456 (6)
N6—C371.353 (7)C29—H29A0.9300
N5—C311.330 (6)C39—C401.386 (6)
N5—C321.352 (7)C39—C381.466 (6)
N13—C751.341 (5)C19—C181.415 (7)
N13—C761.369 (6)C19—H19B0.9300
N16—C711.334 (6)C40—H40A0.9300
N16—C881.349 (6)C18—H18A0.9300
N14—C821.336 (6)C42—H42A0.9300
N14—C811.360 (6)C38—C311.419 (5)
N15—C861.319 (6)C104—C1031.369 (7)
N15—C871.359 (5)C104—C1051.413 (8)
N11—C611.325 (6)C104—H10C0.9300
N11—C621.343 (6)C103—H10D0.9300
N10—C571.340 (5)C105—H10E0.9300
N10—C561.350 (6)C32—C371.412 (6)
N12—C641.322 (6)C32—C331.424 (7)
N12—C631.353 (5)C33—C341.363 (8)
N9—C681.330 (6)C33—H33A0.9300
N9—C691.363 (6)C37—C361.415 (7)
O6—C451.267 (5)C36—C351.344 (8)
O5—C451.243 (5)C36—H36A0.9300
O1—C81.275 (5)C35—C341.417 (7)
O2—C81.240 (5)C35—H35A0.9300
O11—C961.263 (5)C34—H34A0.9300
O12—C961.249 (4)C75—C821.416 (6)
O10—C921.267 (5)C75—C741.458 (6)
O3—C41.263 (5)C82—C831.463 (6)
O10—Zn3ii2.114 (3)C73—C721.361 (6)
O3—Zn1ii2.044 (3)C73—C741.391 (6)
O9—Zn3ii2.164 (3)C73—H73A0.9300
O4—Zn1ii2.260 (3)C88—C741.390 (5)
O8—Zn2ii2.024 (3)C88—C871.461 (6)
O7—Zn2ii2.304 (3)C83—C841.397 (6)
O9—C921.248 (5)C83—C871.398 (6)
O4—C41.251 (4)C71—C721.397 (6)
O8—C501.258 (5)C71—H71A0.9300
O7—C501.251 (5)C76—C811.412 (7)
C46—C471.383 (5)C76—C771.417 (6)
C46—C521.387 (5)C72—H72A0.9300
C46—C451.506 (5)C80—C791.377 (6)
C52—C511.385 (5)C80—C811.406 (7)
C52—H52A0.9300C80—H80A0.9300
C45—Zn22.482 (5)C77—C781.369 (8)
C47—C481.374 (5)C77—H77A0.9300
C47—H47A0.9300C79—C781.408 (8)
C8—C71.514 (6)C79—H79A0.9300
C8—Zn12.439 (5)C78—H78A0.9300
C7—C61.369 (5)C84—C851.380 (6)
C7—C11.388 (5)C84—H84A0.9300
C1—C21.369 (5)C86—C851.378 (7)
C1—H1A0.9300C86—H86A0.9300
C10—C141.371 (6)C85—H85A0.9300
C10—C91.457 (5)C91—C901.381 (5)
C5—C31.379 (5)C91—C921.499 (6)
C5—C61.385 (5)C49—C481.385 (5)
C5—H5B0.9300C49—C511.391 (5)
C114—C1001.383 (6)C49—C501.500 (6)
C114—C1131.470 (5)C51—H51A0.9300
C9—C231.390 (6)C90—H90A0.9300
C3—C21.373 (5)C48—H48A0.9300
C3—C41.493 (5)C58—C591.407 (6)
C6—H6B0.9300C58—C621.407 (5)
C113—C1091.392 (6)C58—C571.455 (6)
C14—C131.402 (5)C62—C631.458 (6)
C14—C151.463 (6)C68—C571.412 (6)
C100—C991.405 (5)C68—C671.471 (6)
C100—C1011.473 (6)C59—C601.357 (6)
C112—C1111.383 (6)C59—H59A0.9300
C112—H11B0.9300C67—C631.388 (6)
C13—C121.370 (6)C67—C661.391 (6)
C13—H13B0.9300C65—C641.374 (7)
C12—C111.394 (6)C65—C661.382 (6)
C12—H12B0.9300C65—H65A0.9300
C99—C981.370 (6)C60—C611.392 (6)
C99—H99A0.9300C60—H60A0.9300
C11—H11C0.9300C61—H61A0.9300
C97—C981.392 (6)C66—H66A0.9300
C97—H97A0.9300C69—C701.404 (8)
C98—H98A0.9300C69—C561.422 (7)
C96—C951.495 (5)C64—H64A0.9300
C96—Zn32.463 (5)C56—C551.419 (6)
C16—C171.414 (7)C55—C541.352 (7)
C16—C211.419 (6)C55—H55A0.9300
C15—C221.437 (6)C53—C701.366 (7)
C101—C1081.424 (6)C53—C541.409 (8)
C89—C951.376 (5)C53—H53A0.9300
C89—C901.388 (5)C54—H54A0.9300
C89—H89A0.9300C70—H70A0.9300
C95—C941.375 (5)
C112—N18—C113118.7 (4)N19—C108—C109118.5 (5)
C112—N18—Zn3126.5 (3)C101—C108—C109120.1 (5)
C113—N18—Zn3114.7 (3)N7—C42—C41122.0 (5)
C26—N1—C9118.8 (4)N7—C42—H42A119.0
C26—N1—Zn1125.9 (4)C41—C42—H42A119.0
C9—N1—Zn1115.3 (3)N6—C38—C31121.6 (6)
C27—N8—C44118.1 (4)N6—C38—C39118.6 (5)
C27—N8—Zn2126.8 (4)C31—C38—C39119.8 (6)
C44—N8—Zn2115.1 (3)C103—C104—C105119.6 (7)
C42—N7—C43117.8 (4)C103—C104—H10C120.2
C42—N7—Zn2126.7 (4)C105—C104—H10C120.2
C43—N7—Zn2115.4 (3)C104—C103—C102120.2 (6)
C11—N2—C10117.9 (4)C104—C103—H10D119.9
C11—N2—Zn1127.1 (4)C102—C103—H10D119.9
C10—N2—Zn1115.0 (3)C106—C105—C104122.2 (7)
C97—N17—C114117.7 (4)C106—C105—H10E118.9
C97—N17—Zn3127.3 (4)C104—C105—H10E118.9
C114—N17—Zn3114.9 (3)N5—C32—C37121.9 (7)
C15—N3—C16116.6 (5)N5—C32—C33119.3 (7)
C101—N20—C102116.4 (5)C37—C32—C33118.8 (7)
C22—N4—C21116.7 (5)C34—C33—C32119.5 (7)
C108—N19—C107116.2 (5)C34—C33—H33A120.2
C38—N6—C37116.4 (5)C32—C33—H33A120.2
C31—N5—C32116.6 (5)N5—C31—C38122.0 (6)
C75—N13—C76116.2 (5)N5—C31—C30118.7 (6)
C71—N16—C88117.0 (5)C38—C31—C30119.2 (6)
C82—N14—C81115.9 (5)N6—C37—C32121.4 (7)
C86—N15—C87117.2 (5)N6—C37—C36118.8 (7)
C61—N11—C62117.7 (4)C32—C37—C36119.8 (7)
C57—N10—C56115.8 (5)C35—C36—C37120.2 (7)
C64—N12—C63116.6 (5)C35—C36—H36A119.9
C68—N9—C69115.5 (5)C37—C36—H36A119.9
C45—O6—Zn294.5 (3)C36—C35—C34120.6 (8)
C45—O5—Zn283.5 (3)C36—C35—H35A119.7
C8—O1—Zn189.2 (3)C34—C35—H35A119.7
C8—O2—Zn186.6 (3)C33—C34—C35121.0 (8)
C96—O11—Zn393.0 (3)C33—C34—H34A119.5
C96—O12—Zn385.4 (3)C35—C34—H34A119.5
C92—O10—Zn3ii89.4 (3)N13—C75—C82121.5 (5)
C4—O3—Zn1ii93.7 (3)N13—C75—C74118.4 (5)
C92—O9—Zn3ii87.6 (3)C82—C75—C74120.0 (5)
C4—O4—Zn1ii84.3 (3)N14—C82—C75123.0 (5)
C50—O8—Zn2ii95.9 (3)N14—C82—C83117.6 (5)
C50—O7—Zn2ii83.2 (3)C75—C82—C83119.4 (5)
C47—C46—C52119.7 (4)C72—C73—C74120.9 (5)
C47—C46—C45120.9 (4)C72—C73—H73A119.5
C52—C46—C45119.4 (4)C74—C73—H73A119.5
C51—C52—C46120.2 (4)N16—C88—C74122.7 (5)
C51—C52—H52A119.9N16—C88—C87117.6 (5)
C46—C52—H52A119.9C74—C88—C87119.7 (5)
O5—C45—O6121.5 (4)C88—C74—C73117.9 (5)
O5—C45—C46119.8 (4)C88—C74—C75120.4 (5)
O6—C45—C46118.8 (4)C73—C74—C75121.7 (5)
O5—C45—Zn266.7 (3)C84—C83—C87118.7 (5)
O6—C45—Zn254.9 (2)C84—C83—C82121.6 (6)
C46—C45—Zn2172.7 (4)C87—C83—C82119.8 (5)
C48—C47—C46119.8 (5)N16—C71—C72124.7 (5)
C48—C47—H47A120.1N16—C71—H71A117.7
C46—C47—H47A120.1C72—C71—H71A117.7
O2—C8—O1122.1 (5)N13—C76—C81121.7 (5)
O2—C8—C7119.7 (5)N13—C76—C77118.6 (6)
O1—C8—C7118.3 (5)C81—C76—C77119.7 (6)
O2—C8—Zn162.9 (3)C73—C72—C71116.8 (5)
O1—C8—Zn159.3 (2)C73—C72—H72A121.6
C7—C8—Zn1174.9 (4)C71—C72—H72A121.6
C6—C7—C1119.5 (4)C79—C80—C81119.2 (6)
C6—C7—C8121.8 (5)C79—C80—H80A120.4
C1—C7—C8118.7 (4)C81—C80—H80A120.4
C2—C1—C7120.0 (4)C78—C77—C76118.2 (6)
C2—C1—H1A120.0C78—C77—H77A120.9
C7—C1—H1A120.0C76—C77—H77A120.9
N2—C10—C14123.7 (4)C80—C79—C78120.0 (7)
N2—C10—C9115.7 (5)C80—C79—H79A120.0
C14—C10—C9120.7 (5)C78—C79—H79A120.0
C3—C5—C6121.1 (4)C77—C78—C79122.4 (6)
C3—C5—H5B119.5C77—C78—H78A118.8
C6—C5—H5B119.5C79—C78—H78A118.8
N17—C114—C100123.8 (4)N15—C87—C83122.4 (5)
N17—C114—C113115.4 (5)N15—C87—C88116.9 (5)
C100—C114—C113120.8 (5)C83—C87—C88120.7 (5)
N1—C9—C23122.9 (4)C85—C84—C83118.3 (6)
N1—C9—C10116.8 (4)C85—C84—H84A120.9
C23—C9—C10120.2 (5)C83—C84—H84A120.9
C2—C3—C5118.3 (4)N15—C86—C85124.5 (6)
C2—C3—C4120.0 (5)N15—C86—H86A117.8
C5—C3—C4121.6 (4)C85—C86—H86A117.8
C7—C6—C5119.8 (4)N14—C81—C80117.7 (6)
C7—C6—H6B120.1N14—C81—C76121.7 (6)
C5—C6—H6B120.1C80—C81—C76120.5 (6)
N18—C113—C109123.4 (4)C86—C85—C84119.0 (6)
N18—C113—C114116.9 (4)C86—C85—H85A120.5
C109—C113—C114119.6 (5)C84—C85—H85A120.5
C10—C14—C13117.6 (5)C93—C91—C90119.0 (4)
C10—C14—C15120.5 (5)C93—C91—C92120.1 (4)
C13—C14—C15122.0 (5)C90—C91—C92120.9 (5)
C114—C100—C99117.1 (5)C48—C49—C51119.0 (4)
C114—C100—C101119.8 (4)C48—C49—C50121.4 (4)
C99—C100—C101123.1 (5)C51—C49—C50119.6 (4)
N18—C112—C111122.2 (5)O4—C4—O3121.1 (4)
N18—C112—H11B118.9O4—C4—C3120.0 (4)
C111—C112—H11B118.9O3—C4—C3118.9 (4)
C12—C13—C14119.3 (5)O4—C4—Zn1ii65.5 (2)
C12—C13—H13B120.3O3—C4—Zn1ii55.6 (2)
C14—C13—H13B120.3C3—C4—Zn1ii174.5 (4)
C13—C12—C11119.4 (5)C52—C51—C49120.1 (5)
C13—C12—H12B120.3C52—C51—H51A120.0
C11—C12—H12B120.3C49—C51—H51A120.0
C98—C99—C100119.4 (5)O7—C50—O8120.7 (4)
C98—C99—H99A120.3O7—C50—C49119.0 (5)
C100—C99—H99A120.3O8—C50—C49120.3 (4)
N2—C11—C12122.2 (5)O7—C50—Zn2ii66.8 (3)
N2—C11—H11C118.9O8—C50—Zn2ii54.0 (2)
C12—C11—H11C118.9C49—C50—Zn2ii173.3 (4)
N17—C97—C98122.8 (5)O9—C92—O10121.3 (5)
N17—C97—H97A118.6O9—C92—C91121.2 (5)
C98—C97—H97A118.6O10—C92—C91117.5 (5)
C99—C98—C97119.1 (5)O9—C92—Zn3ii61.8 (2)
C99—C98—H98A120.4O10—C92—Zn3ii59.5 (2)
C97—C98—H98A120.4C91—C92—Zn3ii174.9 (3)
O12—C96—O11120.4 (4)C91—C90—C89120.8 (5)
O12—C96—C95121.1 (4)C91—C90—H90A119.6
O11—C96—C95118.5 (4)C89—C90—H90A119.6
O12—C96—Zn364.2 (2)C47—C48—C49121.2 (4)
O11—C96—Zn356.2 (2)C47—C48—H48A119.4
C95—C96—Zn3174.7 (4)C49—C48—H48A119.4
N3—C16—C17119.2 (5)C59—C58—C62117.4 (5)
N3—C16—C21121.6 (5)C59—C58—C57122.3 (5)
C17—C16—C21119.1 (6)C62—C58—C57120.3 (5)
N3—C15—C22121.0 (5)N11—C62—C58122.5 (5)
N3—C15—C14119.6 (5)N11—C62—C63118.0 (5)
C22—C15—C14119.3 (5)C58—C62—C63119.4 (5)
N20—C101—C108122.6 (5)N9—C68—C57122.7 (5)
N20—C101—C100118.3 (5)N9—C68—C67117.9 (5)
C108—C101—C100119.1 (5)C57—C68—C67119.4 (5)
C95—C89—C90119.8 (4)N10—C57—C68122.5 (5)
C95—C89—H89A120.1N10—C57—C58117.6 (5)
C90—C89—H89A120.1C68—C57—C58119.9 (5)
C94—C95—C89119.3 (4)C60—C59—C58120.0 (5)
C94—C95—C96120.0 (5)C60—C59—H59A120.0
C89—C95—C96120.7 (4)C58—C59—H59A120.0
C1—C2—C3121.3 (5)C63—C67—C66119.2 (5)
C1—C2—H2A119.3C63—C67—C68120.1 (5)
C3—C2—H2A119.3C66—C67—C68120.7 (6)
C19—C20—C21120.9 (6)N12—C63—C67122.4 (5)
C19—C20—H20B119.6N12—C63—C62116.9 (5)
C21—C20—H20B119.6C67—C63—C62120.7 (5)
C9—C23—C24117.6 (5)C64—C65—C66118.0 (6)
C9—C23—C22120.5 (4)C64—C65—H65A121.0
C24—C23—C22121.9 (5)C66—C65—H65A121.0
C113—C109—C110116.4 (4)C59—C60—C61118.2 (5)
C113—C109—C108120.5 (4)C59—C60—H60A120.9
C110—C109—C108123.1 (5)C61—C60—H60A120.9
N8—C44—C30124.3 (5)N11—C61—C60124.2 (5)
N8—C44—C43116.4 (5)N11—C61—H61A117.9
C30—C44—C43119.3 (5)C60—C61—H61A117.9
N4—C21—C20119.6 (5)C65—C66—C67118.4 (6)
N4—C21—C16121.8 (5)C65—C66—H66A120.8
C20—C21—C16118.7 (6)C67—C66—H66A120.8
N1—C26—C25121.9 (5)N9—C69—C70117.4 (6)
N1—C26—H26A119.0N9—C69—C56121.9 (6)
C25—C26—H26A119.0C70—C69—C56120.7 (6)
C95—C94—C93121.1 (5)N12—C64—C65125.4 (6)
C95—C94—H94A119.5N12—C64—H64A117.3
C93—C94—H94A119.5C65—C64—H64A117.3
C18—C17—C16120.9 (6)N10—C56—C55119.9 (6)
C18—C17—H17A119.6N10—C56—C69121.6 (5)
C16—C17—H17A119.6C55—C56—C69118.5 (6)
N20—C102—C103119.6 (6)C54—C55—C56119.3 (6)
N20—C102—C107121.2 (6)C54—C55—H55A120.4
C103—C102—C107119.1 (6)C56—C55—H55A120.4
N19—C107—C106118.8 (6)C70—C53—C54120.1 (7)
N19—C107—C102122.2 (5)C70—C53—H53A119.9
C106—C107—C102119.0 (6)C54—C53—H53A119.9
C105—C106—C107119.8 (6)C55—C54—C53122.2 (6)
C105—C106—H10B120.1C55—C54—H54A118.9
C107—C106—H10B120.1C53—C54—H54A118.9
C91—C93—C94120.1 (4)C53—C70—C69119.2 (7)
C91—C93—H93A120.0C53—C70—H70A120.4
C94—C93—H93A120.0C69—C70—H70A120.4
N7—C43—C39123.5 (5)O8i—Zn2—O6140.77 (11)
N7—C43—C44115.8 (5)O8i—Zn2—N7103.00 (12)
C39—C43—C44120.7 (5)O6—Zn2—N7106.86 (12)
C111—C110—C109120.0 (5)O8i—Zn2—N8106.44 (12)
C111—C110—H11D120.0O6—Zn2—N8104.53 (12)
C109—C110—H11D120.0N7—Zn2—N877.21 (13)
C25—C24—C23118.8 (5)O8i—Zn2—O596.08 (11)
C25—C24—H24A120.6O6—Zn2—O560.38 (10)
C23—C24—H24A120.6N7—Zn2—O588.50 (14)
C24—C25—C26119.9 (5)N8—Zn2—O5155.46 (12)
C24—C25—H25A120.1O8i—Zn2—O7i60.10 (11)
C26—C25—H25A120.1O6—Zn2—O7i97.67 (11)
C110—C111—C112119.3 (5)N7—Zn2—O7i153.93 (13)
C110—C111—H11E120.3N8—Zn2—O7i88.38 (14)
C112—C111—H11E120.3O5—Zn2—O7i111.72 (11)
C29—C28—C27121.2 (5)C45—Zn2—C50i119.23 (13)
C29—C28—H28A119.4O11—Zn3—O10i102.46 (13)
C27—C28—H28A119.4O11—Zn3—N17104.90 (13)
N8—C27—C28120.9 (5)O10i—Zn3—N17151.84 (13)
N8—C27—H27A119.6O11—Zn3—N18102.19 (12)
C28—C27—H27A119.6O10i—Zn3—N1890.35 (13)
C40—C41—C42119.4 (5)N17—Zn3—N1877.54 (15)
C40—C41—H41A120.3O11—Zn3—O9i156.60 (14)
C42—C41—H41A120.3O10i—Zn3—O9i61.63 (12)
C44—C30—C29115.9 (5)N17—Zn3—O9i93.89 (13)
C44—C30—C31120.9 (5)N18—Zn3—O9i95.29 (12)
C29—C30—C31123.2 (5)O11—Zn3—O1261.15 (10)
C28—C29—C30119.6 (6)O10i—Zn3—O12103.70 (12)
C28—C29—H29A120.2N17—Zn3—O1295.26 (13)
C30—C29—H29A120.2N18—Zn3—O12159.91 (12)
C40—C39—C43117.4 (5)O9i—Zn3—O12103.96 (12)
C40—C39—C38122.7 (5)O3i—Zn1—O1152.83 (14)
C43—C39—C38119.9 (5)O3i—Zn1—N1100.52 (12)
C20—C19—C18121.7 (6)O1—Zn1—N198.78 (12)
C20—C19—H19B119.2O3i—Zn1—N2102.06 (12)
C18—C19—H19B119.2O1—Zn1—N2100.73 (12)
C41—C40—C39119.9 (5)N1—Zn1—N277.18 (15)
C41—C40—H40A120.1O3i—Zn1—O298.85 (13)
C39—C40—H40A120.1O1—Zn1—O261.95 (11)
C17—C18—C19118.8 (6)N1—Zn1—O290.52 (13)
C17—C18—H18A120.6N2—Zn1—O2157.32 (13)
C19—C18—H18A120.6O3i—Zn1—O4i60.91 (10)
N4—C22—C15122.3 (5)O1—Zn1—O4i102.94 (11)
N4—C22—C23118.8 (4)N1—Zn1—O4i157.77 (11)
C15—C22—C23118.8 (5)N2—Zn1—O4i94.07 (13)
N19—C108—C101121.3 (5)O2—Zn1—O4i103.76 (13)
Symmetry codes: (i) x, y+3/2, z+1/2; (ii) x, y+3/2, z1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C5—H5B···O5iii0.932.423.238 (6)147
C112—H11B···O3iv0.932.312.993 (6)130
C26—H26A···O11v0.932.423.003 (6)120
C48—H48A···O12v0.932.513.340 (6)149
C52—H52A···O4iv0.932.523.345 (6)147
C55—H55A···N15vi0.932.603.525 (8)171
C60—H60A···O1vii0.932.563.388 (6)149
C72—H72A···O90.932.573.455 (6)158
C80—H80A···O10viii0.932.583.433 (7)152
C89—H89A···O7ix0.932.413.219 (7)145
Symmetry codes: (iii) x1, y, z1; (iv) x+1, y, z+1; (v) x1, y+3/2, z1/2; (vi) x1, y, z; (vii) x+1, y+1, z; (viii) x+3, y1/2, z+1/2; (ix) x+1, y+3/2, z+1/2.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds