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]

In the title compound, [Zn(C₈H₄O₄)(C₁₈H₁₀N₄)]_3n·2nC₁₈H₁₀N₄, the three distinct Zn^II 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.

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

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]

Crystal data

[Zn(C8H4O4)(C18H10N4)]3·2C18H10N4	F(000) = 4288
Mr = 2099.95	Dx = 1.539 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 560 reflections
a = 18.474 (2) Å	θ = 2.2–26.0°
b = 28.718 (4) Å	µ = 0.87 mm^−1
c = 19.019 (2) Å	T = 293 K
β = 116.092 (2)°	Block, yellow
V = 9062 (2) Å^3	0.20 × 0.14 × 0.11 mm
Z = 4

Data collection

Bruker APEX CCD area-detector diffractometer	17865 independent reflections
Radiation source: fine-focus sealed tube	6083 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.090
ω scans	θmax = 26.1°, θmin = 1.4°
Absorption correction: multi-scan (SADABS; Bruker, 2002)	h = −19→22
Tmin = 0.861, Tmax = 0.910	k = −23→35
50984 measured reflections	l = −23→22

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)] = 0.045	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.088	H-atom parameters constrained
S = 0.71	w = 1/[σ^2(Fo^2) + (0.0159P)^2] where P = (Fo^2 + 2Fc^2)/3
17865 reflections	(Δ/σ)max = 0.002
1342 parameters	Δρmax = 0.56 e Å^−3
0 restraints	Δρmin = −0.31 e Å^−3

Special details

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

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

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

	x	y	z	Uiso*/Ueq
N18	1.3312 (2)	0.88348 (14)	0.58485 (18)	0.0384 (10)
N1	0.1546 (2)	0.61596 (14)	−0.11673 (17)	0.0387 (10)
N8	0.6751 (2)	0.60507 (14)	0.48789 (18)	0.0400 (10)
N7	0.8184 (2)	0.60605 (14)	0.48764 (18)	0.0390 (10)
N2	0.0161 (2)	0.60120 (14)	−0.10990 (18)	0.0394 (10)
N17	1.4723 (2)	0.89842 (14)	0.58319 (19)	0.0406 (10)
N3	0.0666 (2)	0.43561 (16)	−0.0858 (2)	0.0552 (12)
N20	1.4465 (2)	1.06354 (16)	0.6122 (2)	0.0562 (12)
N4	0.2150 (2)	0.45260 (16)	−0.0919 (2)	0.0556 (12)
N19	1.2971 (2)	1.04622 (16)	0.6159 (2)	0.0540 (12)
N6	0.8364 (3)	0.43862 (18)	0.5089 (2)	0.0628 (13)
N5	0.6854 (3)	0.43802 (18)	0.5136 (2)	0.0595 (12)
N13	1.5539 (2)	0.45610 (16)	0.3115 (2)	0.0531 (12)
N16	1.7504 (2)	0.55535 (16)	0.2855 (2)	0.0551 (12)
N14	1.6551 (2)	0.37822 (16)	0.3272 (2)	0.0618 (12)
N15	1.8486 (3)	0.48184 (16)	0.3052 (2)	0.0621 (13)
N11	1.2615 (2)	0.43718 (17)	0.3014 (2)	0.0565 (12)
N10	1.0468 (2)	0.53491 (15)	0.2929 (2)	0.0515 (12)
N12	1.3499 (3)	0.51265 (17)	0.3036 (2)	0.0645 (14)
N9	1.1353 (3)	0.61417 (16)	0.2839 (2)	0.0678 (13)
O6	0.68895 (17)	0.68515 (11)	0.37055 (14)	0.0439 (9)
O5	0.81431 (18)	0.70788 (12)	0.43465 (16)	0.0571 (11)
O1	0.00863 (17)	0.67616 (12)	−0.24139 (15)	0.0537 (10)
O2	0.11760 (19)	0.71691 (12)	−0.17106 (18)	0.0583 (11)
O11	1.36519 (17)	0.81234 (11)	0.47005 (14)	0.0527 (10)
O12	1.49010 (17)	0.79209 (11)	0.54126 (17)	0.0543 (10)
O10	1.37352 (19)	0.71543 (11)	0.13885 (18)	0.0562 (10)
O3	0.12075 (17)	0.81150 (12)	−0.50672 (14)	0.0534 (10)
O9	1.47900 (17)	0.67293 (13)	0.21024 (16)	0.0605 (10)
O4	−0.00543 (17)	0.79144 (11)	−0.57533 (16)	0.0563 (10)
O8	0.79903 (17)	0.81117 (11)	0.09419 (15)	0.0449 (9)
O7	0.67249 (18)	0.79147 (11)	0.03134 (17)	0.0588 (11)
C46	0.7471 (3)	0.72664 (15)	0.2990 (2)	0.0320 (12)
C52	0.8138 (3)	0.74998 (16)	0.3012 (2)	0.0366 (12)
H52A	0.8606	0.7519	0.3480	0.044*
C45	0.7509 (3)	0.70542 (16)	0.3730 (3)	0.0367 (12)
C47	0.6778 (2)	0.72349 (16)	0.2293 (2)	0.0387 (13)
H47A	0.6331	0.7075	0.2273	0.046*
C8	0.0631 (3)	0.70531 (18)	−0.2354 (3)	0.0433 (14)
C7	0.0607 (3)	0.72575 (16)	−0.3097 (3)	0.0384 (13)
C1	0.1259 (3)	0.75195 (18)	−0.3049 (3)	0.0558 (16)
H1A	0.1701	0.7564	−0.2567	0.067*
C10	0.0604 (3)	0.56275 (18)	−0.1066 (2)	0.0349 (12)
C5	−0.0046 (3)	0.74002 (16)	−0.4471 (2)	0.0434 (13)
H5B	−0.0491	0.7360	−0.4953	0.052*
C114	1.4336 (3)	0.93656 (18)	0.5912 (2)	0.0347 (12)
C9	0.1359 (3)	0.57130 (18)	−0.1113 (2)	0.0348 (12)
C3	0.0598 (3)	0.76624 (16)	−0.4427 (2)	0.0381 (12)
C6	−0.0041 (3)	0.71952 (16)	−0.3810 (3)	0.0448 (14)
H6B	−0.0476	0.7016	−0.3850	0.054*
C113	1.3556 (3)	0.92763 (17)	0.5921 (2)	0.0347 (12)
C14	0.0370 (3)	0.51826 (19)	−0.1003 (2)	0.0398 (13)
C100	1.4632 (3)	0.98140 (18)	0.5978 (2)	0.0374 (12)
C112	1.2604 (3)	0.87410 (17)	0.5844 (2)	0.0446 (13)
H11B	1.2430	0.8434	0.5788	0.053*
C13	−0.0368 (3)	0.51261 (19)	−0.0969 (2)	0.0506 (15)
H13B	−0.0550	0.4830	−0.0928	0.061*
C12	−0.0818 (3)	0.5511 (2)	−0.0997 (2)	0.0539 (16)
H12B	−0.1309	0.5479	−0.0977	0.065*
C99	1.5375 (3)	0.98695 (18)	0.5951 (2)	0.0472 (14)
H99A	1.5597	1.0165	0.5989	0.057*
C11	−0.0532 (3)	0.59514 (19)	−0.1058 (2)	0.0486 (14)
H11C	−0.0837	0.6211	−0.1070	0.058*
C97	1.5422 (3)	0.90480 (19)	0.5807 (2)	0.0486 (14)
H97A	1.5692	0.8789	0.5745	0.058*
C98	1.5770 (3)	0.9485 (2)	0.5868 (2)	0.0516 (15)
H98A	1.6264	0.9516	0.5854	0.062*
C96	1.4283 (3)	0.79147 (17)	0.4774 (3)	0.0399 (13)
C16	0.1181 (3)	0.4007 (2)	−0.0800 (3)	0.0591 (15)
C15	0.0887 (3)	0.47864 (19)	−0.0956 (2)	0.0462 (14)
C101	1.4163 (3)	1.02075 (19)	0.6060 (2)	0.0419 (13)
C89	1.4912 (3)	0.73907 (17)	0.4151 (3)	0.0483 (14)
H89A	1.5347	0.7348	0.4639	0.058*
C95	1.4274 (3)	0.76665 (16)	0.4079 (2)	0.0371 (12)
C2	0.1250 (3)	0.77131 (18)	−0.3711 (3)	0.0549 (16)
H2A	0.1694	0.7882	−0.3674	0.066*
C20	0.2446 (4)	0.3716 (2)	−0.0735 (3)	0.091 (2)
H20B	0.2933	0.3767	−0.0756	0.109*
C23	0.1860 (3)	0.53436 (18)	−0.1078 (2)	0.0403 (13)
C109	1.3114 (3)	0.96467 (16)	0.6004 (2)	0.0361 (12)
C44	0.7104 (3)	0.56353 (18)	0.4935 (2)	0.0350 (12)
C21	0.1927 (3)	0.4094 (2)	−0.0823 (3)	0.0601 (15)
C26	0.2237 (3)	0.62543 (18)	−0.1197 (2)	0.0475 (13)
H26A	0.2369	0.6563	−0.1231	0.057*
C94	1.3638 (3)	0.77261 (18)	0.3353 (3)	0.0578 (16)
H94A	1.3200	0.7907	0.3304	0.069*
C17	0.0991 (3)	0.3547 (2)	−0.0675 (3)	0.090 (2)
H17A	0.0504	0.3487	−0.0659	0.109*
C102	1.4025 (3)	1.0982 (2)	0.6205 (3)	0.0633 (16)
C107	1.3282 (3)	1.0894 (2)	0.6237 (3)	0.0634 (16)
C106	1.2846 (4)	1.1274 (2)	0.6342 (3)	0.093 (2)
H10B	1.2363	1.1222	0.6370	0.112*
C93	1.3638 (3)	0.75228 (18)	0.2697 (3)	0.0573 (16)
H93A	1.3209	0.7573	0.2208	0.069*
C43	0.7896 (3)	0.56384 (19)	0.4930 (2)	0.0370 (12)
C110	1.2371 (3)	0.95343 (18)	0.6003 (2)	0.0475 (14)
H11D	1.2053	0.9768	0.6060	0.057*
C24	0.2584 (3)	0.54485 (19)	−0.1121 (2)	0.0500 (15)
H24A	0.2932	0.5212	−0.1113	0.060*
C25	0.2766 (3)	0.5906 (2)	−0.1177 (2)	0.0519 (14)
H25A	0.3244	0.5982	−0.1202	0.062*
C111	1.2120 (3)	0.90859 (19)	0.5918 (2)	0.0509 (14)
H11E	1.1627	0.9010	0.5911	0.061*
C28	0.5647 (3)	0.5654 (2)	0.4923 (3)	0.0662 (17)
H28A	0.5140	0.5670	0.4913	0.079*
C27	0.6026 (3)	0.60613 (19)	0.4878 (2)	0.0513 (14)
H27A	0.5774	0.6346	0.4847	0.062*
C41	0.9339 (3)	0.5681 (2)	0.4892 (3)	0.0704 (18)
H41A	0.9833	0.5703	0.4873	0.085*
C30	0.6762 (3)	0.52102 (19)	0.4988 (2)	0.0423 (13)
C29	0.6000 (3)	0.5236 (2)	0.4981 (3)	0.0611 (16)
H29A	0.5740	0.4966	0.5017	0.073*
C39	0.8304 (3)	0.52262 (19)	0.4974 (2)	0.0398 (13)
C19	0.2247 (4)	0.3282 (2)	−0.0620 (4)	0.110 (2)
H19B	0.2599	0.3039	−0.0568	0.132*
C40	0.9045 (3)	0.5257 (2)	0.4958 (3)	0.0605 (16)
H40A	0.9341	0.4989	0.4992	0.073*
C18	0.1516 (4)	0.3187 (2)	−0.0576 (4)	0.109 (2)
H18A	0.1395	0.2886	−0.0482	0.130*
C22	0.1639 (3)	0.48674 (19)	−0.0990 (2)	0.0431 (13)
C108	1.3412 (3)	1.01178 (18)	0.6076 (2)	0.0423 (13)
C42	0.8896 (3)	0.60796 (19)	0.4852 (2)	0.0564 (15)
H42A	0.9100	0.6368	0.4808	0.068*
C38	0.7949 (3)	0.4781 (2)	0.5039 (2)	0.0482 (14)
C104	1.3864 (4)	1.1802 (2)	0.6363 (4)	0.127 (3)
H10C	1.4045	1.2107	0.6399	0.152*
C103	1.4306 (4)	1.1444 (2)	0.6272 (4)	0.096 (2)
H10D	1.4792	1.1506	0.6256	0.115*
C105	1.3132 (5)	1.1704 (3)	0.6401 (4)	0.134 (3)
H10E	1.2841	1.1950	0.6470	0.161*
C32	0.7272 (4)	0.3984 (2)	0.5196 (3)	0.0683 (18)
C33	0.6948 (4)	0.3551 (2)	0.5293 (3)	0.092 (2)
H33A	0.6461	0.3543	0.5326	0.110*
C31	0.7192 (4)	0.4774 (2)	0.5062 (2)	0.0501 (15)
C37	0.8023 (4)	0.3985 (2)	0.5167 (3)	0.0694 (17)
C36	0.8421 (4)	0.3559 (2)	0.5199 (3)	0.101 (2)
H36A	0.8903	0.3558	0.5156	0.121*
C35	0.8105 (5)	0.3156 (3)	0.5293 (4)	0.118 (3)
H35A	0.8379	0.2878	0.5331	0.141*
C34	0.7358 (5)	0.3149 (3)	0.5336 (4)	0.116 (3)
H34A	0.7145	0.2867	0.5394	0.140*
C75	1.6248 (3)	0.46054 (19)	0.3085 (2)	0.0450 (13)
C82	1.6745 (3)	0.4215 (2)	0.3162 (2)	0.0484 (14)
C73	1.6035 (3)	0.5461 (2)	0.2908 (2)	0.0536 (15)
H73A	1.5545	0.5429	0.2930	0.064*
C88	1.7242 (3)	0.51326 (19)	0.2960 (2)	0.0449 (13)
C74	1.6506 (3)	0.50695 (18)	0.2982 (2)	0.0421 (13)
C83	1.7523 (3)	0.4284 (2)	0.3145 (2)	0.0463 (14)
C71	1.7027 (3)	0.59174 (19)	0.2781 (2)	0.0584 (15)
H71A	1.7203	0.6209	0.2711	0.070*
C76	1.5334 (3)	0.4120 (2)	0.3235 (3)	0.0579 (16)
C72	1.6282 (3)	0.58912 (19)	0.2803 (2)	0.0559 (15)
H72A	1.5969	0.6155	0.2747	0.067*
C80	1.5631 (3)	0.3289 (2)	0.3471 (3)	0.0825 (18)
H80A	1.5972	0.3037	0.3539	0.099*
C77	1.4598 (3)	0.4054 (2)	0.3285 (3)	0.0779 (19)
H77A	1.4251	0.4302	0.3218	0.094*
C79	1.4919 (4)	0.3230 (2)	0.3527 (3)	0.099 (2)
H79A	1.4772	0.2936	0.3626	0.119*
C78	1.4413 (4)	0.3615 (3)	0.3435 (4)	0.099 (2)
H78A	1.3935	0.3569	0.3477	0.119*
C87	1.7764 (3)	0.4732 (2)	0.3055 (2)	0.0481 (14)
C84	1.8045 (3)	0.39118 (19)	0.3239 (2)	0.0581 (15)
H84A	1.7904	0.3609	0.3302	0.070*
C86	1.8965 (3)	0.4459 (2)	0.3145 (3)	0.0703 (19)
H86A	1.9463	0.4515	0.3151	0.084*
C81	1.5837 (3)	0.3734 (2)	0.3310 (3)	0.0591 (15)
C85	1.8776 (3)	0.4005 (2)	0.3234 (3)	0.0713 (18)
H85A	1.9136	0.3765	0.3291	0.086*
C91	1.4274 (3)	0.72455 (17)	0.2763 (3)	0.0425 (13)
C49	0.7409 (3)	0.76772 (15)	0.1642 (2)	0.0318 (12)
C4	0.0579 (3)	0.79099 (17)	−0.5125 (3)	0.0398 (13)
C51	0.8109 (3)	0.77036 (15)	0.2341 (2)	0.0394 (13)
H51A	0.8559	0.7858	0.2357	0.047*
C50	0.7376 (3)	0.79132 (17)	0.0924 (3)	0.0401 (13)
C92	1.4280 (3)	0.70300 (19)	0.2048 (3)	0.0445 (14)
C90	1.4906 (3)	0.71774 (16)	0.3494 (3)	0.0480 (14)
H90A	1.5333	0.6986	0.3546	0.058*
C48	0.6751 (3)	0.74402 (16)	0.1629 (2)	0.0397 (13)
H48A	0.6282	0.7419	0.1163	0.048*
C58	1.1528 (3)	0.48517 (18)	0.2979 (2)	0.0404 (12)
C62	1.2289 (3)	0.47932 (19)	0.2990 (2)	0.0436 (13)
C68	1.1629 (3)	0.5709 (2)	0.2887 (2)	0.0458 (13)
C57	1.1194 (3)	0.53158 (18)	0.2933 (2)	0.0429 (13)
C59	1.1112 (3)	0.4447 (2)	0.3007 (2)	0.0501 (14)
H59A	1.0612	0.4471	0.3012	0.060*
C67	1.2434 (3)	0.5647 (2)	0.2921 (2)	0.0490 (14)
C63	1.2752 (3)	0.5202 (2)	0.2979 (2)	0.0467 (14)
C65	1.3657 (3)	0.5952 (2)	0.2977 (3)	0.0687 (17)
H65A	1.3982	0.6198	0.2975	0.082*
C60	1.1440 (3)	0.40219 (19)	0.3026 (2)	0.0558 (15)
H60A	1.1169	0.3751	0.3039	0.067*
C61	1.2192 (3)	0.4001 (2)	0.3025 (2)	0.0597 (15)
H61A	1.2413	0.3709	0.3033	0.072*
C66	1.2897 (3)	0.6029 (2)	0.2926 (3)	0.0640 (16)
H66A	1.2701	0.6330	0.2896	0.077*
C69	1.0620 (3)	0.6182 (2)	0.2845 (3)	0.0668 (17)
C64	1.3918 (3)	0.5499 (3)	0.3032 (3)	0.077 (2)
H64A	1.4431	0.5450	0.3069	0.092*
C56	1.0182 (3)	0.5785 (2)	0.2893 (3)	0.0556 (15)
C55	0.9428 (3)	0.5857 (2)	0.2907 (3)	0.0745 (19)
H55A	0.9127	0.5604	0.2935	0.089*
C53	0.9594 (4)	0.6688 (3)	0.2843 (4)	0.126 (3)
H53A	0.9393	0.6986	0.2840	0.152*
C54	0.9153 (4)	0.6296 (3)	0.2879 (4)	0.102 (2)
H54A	0.8657	0.6340	0.2883	0.122*
C70	1.0314 (4)	0.6632 (3)	0.2814 (4)	0.115 (2)
H70A	1.0598	0.6890	0.2773	0.138*
Zn2	0.74422 (3)	0.663277 (18)	0.48392 (3)	0.03978 (14)
Zn3	1.41656 (3)	0.83417 (2)	0.58424 (3)	0.04289 (16)
Zn1	0.06811 (3)	0.66557 (2)	−0.11998 (3)	0.04340 (16)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N18	0.039 (2)	0.040 (3)	0.040 (2)	−0.004 (2)	0.0212 (19)	−0.0010 (19)
N1	0.036 (2)	0.050 (3)	0.033 (2)	−0.011 (2)	0.0190 (18)	−0.0023 (19)
N8	0.045 (3)	0.041 (3)	0.039 (2)	0.001 (2)	0.0224 (19)	0.001 (2)
N7	0.038 (2)	0.042 (3)	0.038 (2)	−0.001 (2)	0.0183 (19)	−0.002 (2)
N2	0.035 (2)	0.052 (3)	0.035 (2)	−0.001 (2)	0.0181 (18)	0.004 (2)
N17	0.043 (3)	0.041 (3)	0.045 (2)	0.000 (2)	0.0267 (19)	0.002 (2)
N3	0.061 (3)	0.036 (3)	0.078 (3)	−0.001 (3)	0.039 (2)	0.002 (2)
N20	0.062 (3)	0.044 (3)	0.071 (3)	−0.002 (3)	0.037 (2)	−0.001 (2)
N4	0.060 (3)	0.044 (3)	0.077 (3)	0.006 (3)	0.044 (2)	−0.003 (2)
N19	0.058 (3)	0.040 (3)	0.074 (3)	0.003 (3)	0.038 (2)	−0.007 (2)
N6	0.089 (4)	0.046 (3)	0.057 (3)	0.014 (3)	0.036 (2)	0.001 (2)
N5	0.080 (3)	0.045 (3)	0.054 (3)	−0.005 (3)	0.030 (2)	0.000 (2)
N13	0.049 (3)	0.054 (4)	0.061 (3)	−0.009 (3)	0.029 (2)	−0.012 (2)
N16	0.058 (3)	0.051 (3)	0.061 (3)	0.005 (3)	0.030 (2)	0.002 (2)
N14	0.060 (3)	0.058 (4)	0.073 (3)	−0.007 (3)	0.035 (2)	−0.013 (3)
N15	0.053 (3)	0.073 (4)	0.071 (3)	0.008 (3)	0.038 (2)	−0.002 (3)
N11	0.057 (3)	0.054 (4)	0.070 (3)	0.001 (3)	0.038 (2)	0.005 (3)
N10	0.044 (3)	0.052 (3)	0.061 (3)	0.005 (2)	0.026 (2)	0.001 (2)
N12	0.045 (3)	0.077 (4)	0.080 (3)	−0.005 (3)	0.036 (2)	−0.001 (3)
N9	0.069 (3)	0.051 (4)	0.098 (4)	0.005 (3)	0.051 (3)	0.013 (3)
O6	0.0425 (19)	0.051 (3)	0.043 (2)	−0.0038 (18)	0.0236 (15)	0.0074 (16)
O5	0.059 (2)	0.069 (3)	0.033 (2)	−0.019 (2)	0.0108 (17)	0.0085 (18)
O1	0.051 (2)	0.069 (3)	0.045 (2)	−0.004 (2)	0.0253 (16)	0.0150 (18)
O2	0.074 (3)	0.055 (3)	0.043 (2)	−0.017 (2)	0.0237 (19)	−0.0023 (19)
O11	0.048 (2)	0.069 (3)	0.0385 (19)	0.0214 (19)	0.0163 (16)	−0.0080 (17)
O12	0.049 (2)	0.068 (3)	0.041 (2)	0.0155 (19)	0.0155 (17)	−0.0062 (18)
O10	0.079 (3)	0.046 (3)	0.043 (2)	−0.001 (2)	0.0267 (19)	−0.0066 (18)
O3	0.041 (2)	0.076 (3)	0.044 (2)	−0.0172 (19)	0.0183 (16)	0.0120 (17)
O9	0.048 (2)	0.079 (3)	0.057 (2)	0.011 (2)	0.0251 (17)	−0.020 (2)
O4	0.048 (2)	0.073 (3)	0.038 (2)	−0.0175 (19)	0.0107 (16)	0.0111 (18)
O8	0.042 (2)	0.053 (3)	0.047 (2)	−0.0041 (18)	0.0262 (16)	0.0045 (16)
O7	0.055 (2)	0.067 (3)	0.042 (2)	−0.014 (2)	0.0094 (17)	0.0147 (19)
C46	0.035 (3)	0.028 (3)	0.033 (3)	0.003 (2)	0.014 (2)	0.003 (2)
C52	0.030 (3)	0.039 (3)	0.034 (3)	0.000 (2)	0.008 (2)	−0.001 (2)
C45	0.047 (3)	0.024 (3)	0.045 (3)	0.002 (3)	0.027 (3)	0.001 (3)
C47	0.034 (3)	0.039 (3)	0.045 (3)	−0.004 (2)	0.020 (2)	0.005 (3)
C8	0.052 (4)	0.033 (4)	0.056 (4)	0.007 (3)	0.033 (3)	0.006 (3)
C7	0.043 (3)	0.036 (3)	0.038 (3)	0.003 (3)	0.020 (3)	0.008 (2)
C1	0.044 (3)	0.076 (5)	0.039 (3)	−0.021 (3)	0.010 (3)	0.012 (3)
C10	0.036 (3)	0.038 (4)	0.033 (3)	−0.003 (3)	0.017 (2)	−0.003 (2)
C5	0.038 (3)	0.053 (4)	0.033 (3)	−0.007 (3)	0.010 (2)	0.003 (2)
C114	0.039 (3)	0.039 (4)	0.029 (3)	−0.003 (3)	0.016 (2)	0.001 (2)
C9	0.040 (3)	0.038 (4)	0.027 (3)	−0.008 (3)	0.016 (2)	−0.003 (2)
C3	0.034 (3)	0.045 (4)	0.034 (3)	−0.002 (3)	0.014 (2)	0.002 (2)
C6	0.038 (3)	0.055 (4)	0.043 (3)	−0.004 (3)	0.020 (3)	0.014 (3)
C113	0.043 (3)	0.037 (4)	0.026 (3)	−0.002 (3)	0.017 (2)	−0.004 (2)
C14	0.038 (3)	0.047 (4)	0.038 (3)	−0.005 (3)	0.021 (2)	−0.003 (2)
C100	0.038 (3)	0.042 (4)	0.034 (3)	−0.004 (3)	0.018 (2)	0.002 (2)
C112	0.045 (3)	0.040 (4)	0.048 (3)	−0.008 (3)	0.019 (3)	−0.003 (2)
C13	0.050 (4)	0.049 (4)	0.058 (3)	−0.003 (3)	0.029 (3)	0.000 (3)
C12	0.046 (3)	0.069 (5)	0.056 (3)	−0.008 (3)	0.031 (3)	0.004 (3)
C99	0.051 (3)	0.044 (4)	0.050 (3)	−0.007 (3)	0.026 (3)	0.006 (3)
C11	0.050 (3)	0.048 (4)	0.054 (3)	0.009 (3)	0.029 (3)	0.004 (3)
C97	0.050 (3)	0.054 (4)	0.053 (3)	0.005 (3)	0.033 (3)	0.002 (3)
C98	0.040 (3)	0.059 (5)	0.066 (4)	−0.001 (3)	0.033 (3)	0.005 (3)
C96	0.048 (3)	0.038 (4)	0.039 (3)	0.006 (3)	0.024 (3)	0.002 (3)
C16	0.068 (4)	0.031 (4)	0.091 (4)	−0.004 (3)	0.046 (3)	−0.007 (3)
C15	0.055 (4)	0.045 (4)	0.042 (3)	−0.002 (3)	0.024 (3)	−0.003 (3)
C101	0.050 (3)	0.034 (4)	0.039 (3)	−0.006 (3)	0.017 (2)	−0.003 (2)
C89	0.045 (3)	0.052 (4)	0.043 (3)	0.007 (3)	0.015 (3)	−0.007 (3)
C95	0.035 (3)	0.042 (4)	0.036 (3)	0.003 (3)	0.017 (2)	−0.005 (2)
C2	0.041 (3)	0.075 (5)	0.048 (3)	−0.016 (3)	0.019 (3)	0.011 (3)
C20	0.097 (5)	0.042 (4)	0.160 (6)	−0.001 (4)	0.080 (4)	−0.010 (4)
C23	0.040 (3)	0.050 (4)	0.035 (3)	−0.001 (3)	0.020 (2)	−0.004 (2)
C109	0.044 (3)	0.033 (3)	0.033 (3)	−0.003 (3)	0.019 (2)	0.001 (2)
C44	0.044 (3)	0.028 (3)	0.031 (3)	0.000 (3)	0.015 (2)	−0.001 (2)
C21	0.064 (4)	0.039 (4)	0.092 (4)	−0.007 (3)	0.048 (3)	−0.014 (3)
C26	0.049 (3)	0.048 (4)	0.044 (3)	−0.013 (3)	0.019 (3)	−0.005 (2)
C94	0.043 (3)	0.078 (5)	0.047 (3)	0.022 (3)	0.014 (3)	−0.013 (3)
C17	0.083 (5)	0.048 (5)	0.162 (6)	−0.014 (4)	0.074 (4)	−0.004 (4)
C102	0.071 (4)	0.037 (4)	0.093 (4)	−0.010 (4)	0.046 (3)	−0.007 (3)
C107	0.072 (4)	0.044 (4)	0.083 (4)	−0.005 (4)	0.043 (3)	−0.012 (3)
C106	0.103 (5)	0.045 (5)	0.164 (6)	−0.004 (4)	0.088 (5)	−0.023 (4)
C93	0.050 (3)	0.073 (5)	0.036 (3)	0.009 (3)	0.007 (3)	−0.015 (3)
C43	0.039 (3)	0.041 (4)	0.030 (3)	0.004 (3)	0.014 (2)	−0.002 (2)
C110	0.041 (3)	0.048 (4)	0.060 (3)	0.002 (3)	0.028 (3)	−0.005 (3)
C24	0.038 (3)	0.059 (5)	0.057 (3)	0.001 (3)	0.025 (3)	0.004 (3)
C25	0.036 (3)	0.061 (4)	0.065 (4)	−0.002 (3)	0.028 (3)	0.000 (3)
C111	0.039 (3)	0.055 (4)	0.065 (4)	−0.009 (3)	0.027 (3)	−0.004 (3)
C28	0.048 (4)	0.062 (5)	0.098 (4)	−0.008 (4)	0.041 (3)	0.002 (4)
C27	0.049 (3)	0.051 (4)	0.057 (3)	0.003 (3)	0.026 (3)	0.006 (3)
C41	0.047 (4)	0.067 (5)	0.111 (5)	0.009 (4)	0.047 (3)	0.007 (4)
C30	0.049 (3)	0.045 (4)	0.033 (3)	0.003 (3)	0.018 (2)	0.001 (2)
C29	0.067 (4)	0.048 (4)	0.074 (4)	−0.011 (4)	0.036 (3)	0.008 (3)
C39	0.044 (3)	0.043 (4)	0.032 (3)	0.002 (3)	0.017 (2)	−0.004 (2)
C19	0.111 (5)	0.052 (5)	0.204 (7)	0.007 (5)	0.105 (5)	−0.006 (5)
C40	0.052 (4)	0.055 (5)	0.079 (4)	0.015 (3)	0.033 (3)	0.003 (3)
C18	0.118 (6)	0.037 (5)	0.199 (7)	0.000 (4)	0.096 (6)	0.002 (4)
C22	0.045 (3)	0.045 (4)	0.048 (3)	−0.006 (3)	0.028 (2)	−0.004 (3)
C108	0.049 (3)	0.036 (4)	0.044 (3)	−0.001 (3)	0.023 (2)	0.000 (2)
C42	0.050 (4)	0.056 (4)	0.067 (4)	−0.002 (3)	0.029 (3)	−0.002 (3)
C38	0.063 (4)	0.043 (4)	0.033 (3)	0.008 (4)	0.016 (3)	0.000 (3)
C104	0.134 (7)	0.054 (6)	0.218 (8)	−0.023 (5)	0.101 (6)	−0.031 (5)
C103	0.100 (5)	0.049 (5)	0.165 (6)	−0.016 (4)	0.083 (5)	−0.017 (4)
C105	0.150 (7)	0.053 (6)	0.247 (8)	−0.012 (5)	0.131 (7)	−0.039 (6)
C32	0.106 (6)	0.046 (5)	0.051 (4)	−0.004 (4)	0.032 (4)	0.002 (3)
C33	0.149 (6)	0.043 (5)	0.097 (5)	−0.005 (5)	0.065 (4)	0.003 (4)
C31	0.071 (4)	0.041 (4)	0.034 (3)	−0.006 (3)	0.019 (3)	0.001 (3)
C37	0.110 (6)	0.042 (5)	0.059 (4)	0.009 (4)	0.038 (4)	−0.001 (3)
C36	0.164 (7)	0.044 (5)	0.122 (5)	0.017 (5)	0.087 (5)	0.001 (4)
C35	0.178 (8)	0.048 (6)	0.151 (7)	0.034 (6)	0.093 (6)	0.017 (5)
C34	0.192 (10)	0.049 (6)	0.120 (6)	−0.010 (6)	0.080 (6)	0.002 (4)
C75	0.037 (3)	0.050 (4)	0.050 (3)	0.004 (3)	0.021 (2)	−0.005 (3)
C82	0.046 (3)	0.053 (4)	0.047 (3)	0.001 (3)	0.022 (3)	−0.008 (3)
C73	0.054 (3)	0.061 (4)	0.051 (3)	0.006 (3)	0.027 (3)	−0.003 (3)
C88	0.046 (3)	0.049 (4)	0.040 (3)	−0.001 (3)	0.020 (2)	−0.003 (3)
C74	0.047 (3)	0.047 (4)	0.037 (3)	0.005 (3)	0.022 (2)	−0.007 (2)
C83	0.046 (3)	0.055 (4)	0.041 (3)	0.003 (3)	0.022 (2)	−0.006 (3)
C71	0.071 (4)	0.051 (4)	0.056 (3)	−0.005 (3)	0.031 (3)	−0.010 (3)
C76	0.049 (4)	0.055 (5)	0.076 (4)	−0.009 (3)	0.033 (3)	−0.014 (3)
C72	0.062 (4)	0.050 (4)	0.057 (3)	0.014 (3)	0.027 (3)	−0.003 (3)
C80	0.074 (4)	0.067 (5)	0.114 (5)	−0.011 (4)	0.048 (4)	−0.009 (4)
C77	0.061 (4)	0.080 (6)	0.102 (5)	−0.004 (4)	0.045 (3)	−0.008 (4)
C79	0.089 (5)	0.074 (6)	0.142 (6)	−0.021 (4)	0.058 (5)	−0.012 (4)
C78	0.075 (5)	0.087 (6)	0.158 (6)	−0.019 (5)	0.072 (4)	−0.017 (5)
C87	0.038 (3)	0.066 (5)	0.044 (3)	0.009 (3)	0.022 (2)	−0.005 (3)
C84	0.054 (4)	0.063 (4)	0.060 (4)	0.013 (3)	0.028 (3)	−0.003 (3)
C86	0.048 (4)	0.087 (6)	0.086 (4)	0.006 (4)	0.038 (3)	−0.007 (4)
C81	0.050 (4)	0.055 (5)	0.078 (4)	0.001 (3)	0.034 (3)	−0.005 (3)
C85	0.059 (4)	0.088 (6)	0.068 (4)	0.014 (4)	0.029 (3)	−0.013 (4)
C91	0.039 (3)	0.047 (4)	0.043 (3)	0.002 (3)	0.020 (3)	−0.005 (3)
C49	0.037 (3)	0.029 (3)	0.034 (3)	0.004 (2)	0.019 (2)	0.003 (2)
C4	0.046 (3)	0.039 (4)	0.035 (3)	0.001 (3)	0.019 (3)	0.002 (3)
C51	0.038 (3)	0.039 (4)	0.044 (3)	−0.006 (3)	0.020 (2)	0.003 (3)
C50	0.053 (4)	0.031 (4)	0.040 (3)	0.006 (3)	0.024 (3)	0.001 (3)
C92	0.052 (4)	0.048 (4)	0.038 (3)	−0.020 (3)	0.023 (3)	−0.011 (3)
C90	0.040 (3)	0.047 (4)	0.059 (4)	0.016 (3)	0.023 (3)	−0.006 (3)
C48	0.034 (3)	0.045 (4)	0.034 (3)	0.001 (3)	0.010 (2)	0.004 (2)
C58	0.043 (3)	0.047 (4)	0.031 (3)	0.001 (3)	0.015 (2)	0.002 (2)
C62	0.042 (3)	0.046 (4)	0.040 (3)	0.004 (3)	0.016 (2)	0.004 (3)
C68	0.047 (3)	0.048 (4)	0.046 (3)	0.001 (3)	0.023 (2)	0.007 (3)
C57	0.041 (3)	0.050 (4)	0.042 (3)	−0.001 (3)	0.022 (2)	0.002 (3)
C59	0.039 (3)	0.064 (4)	0.049 (3)	−0.002 (3)	0.021 (2)	0.005 (3)
C67	0.048 (3)	0.054 (4)	0.049 (3)	−0.005 (3)	0.025 (3)	0.003 (3)
C63	0.042 (3)	0.055 (4)	0.046 (3)	−0.001 (3)	0.023 (3)	0.002 (3)
C65	0.063 (4)	0.065 (5)	0.090 (4)	−0.020 (4)	0.044 (3)	0.000 (4)
C60	0.058 (4)	0.051 (4)	0.059 (3)	−0.001 (3)	0.026 (3)	0.003 (3)
C61	0.059 (4)	0.058 (5)	0.067 (4)	0.018 (3)	0.032 (3)	0.009 (3)
C66	0.070 (4)	0.064 (5)	0.066 (4)	−0.007 (4)	0.038 (3)	0.000 (3)
C69	0.060 (4)	0.052 (5)	0.096 (4)	0.014 (4)	0.041 (3)	0.019 (3)
C64	0.051 (4)	0.092 (6)	0.099 (5)	−0.011 (4)	0.044 (3)	−0.004 (4)
C56	0.049 (4)	0.060 (5)	0.064 (4)	0.011 (3)	0.030 (3)	0.004 (3)
C55	0.061 (4)	0.081 (5)	0.097 (5)	0.017 (4)	0.048 (3)	0.013 (4)
C53	0.123 (6)	0.065 (6)	0.235 (8)	0.036 (5)	0.119 (6)	0.044 (6)
C54	0.080 (5)	0.091 (6)	0.168 (6)	0.041 (5)	0.086 (5)	0.028 (5)
C70	0.112 (5)	0.071 (6)	0.206 (7)	0.034 (5)	0.111 (5)	0.047 (5)
Zn2	0.0475 (3)	0.0409 (3)	0.0345 (3)	0.0003 (4)	0.0213 (2)	0.0003 (3)
Zn3	0.0543 (4)	0.0409 (4)	0.0394 (3)	0.0008 (3)	0.0260 (3)	0.0005 (3)
Zn1	0.0529 (4)	0.0444 (4)	0.0376 (3)	−0.0002 (3)	0.0243 (3)	−0.0005 (3)

Geometric parameters (Å, º)

Zn1—N1	2.121 (4)	C2—H2A	0.9300
Zn1—N2	2.130 (4)	C20—C19	1.343 (7)
Zn1—O1	2.098 (3)	C20—C21	1.410 (7)
Zn1—O2	2.176 (3)	C20—H20B	0.9300
Zn1—O3^i	2.044 (3)	C23—C24	1.408 (5)
Zn1—O4^i	2.260 (3)	C23—C22	1.458 (6)
Zn2—N8	2.125 (4)	C109—C110	1.409 (5)
Zn2—N7	2.121 (4)	C109—C108	1.444 (6)
Zn2—O6	2.037 (3)	C44—C30	1.398 (6)
Zn2—O5	2.294 (3)	C44—C43	1.468 (5)
Zn2—O8^i	2.024 (3)	C26—C25	1.389 (6)
Zn2—O7^i	2.304 (3)	C26—H26A	0.9300
Zn3—N18	2.123 (4)	C94—C93	1.379 (5)
Zn3—N17	2.118 (4)	C94—H94A	0.9300
Zn3—O11	2.049 (3)	C17—C18	1.373 (7)
Zn3—O12	2.225 (3)	C17—H17A	0.9300
Zn3—O10^i	2.114 (3)	C102—C103	1.408 (7)
Zn3—O9^i	2.164 (3)	C102—C107	1.424 (7)
N18—C112	1.331 (5)	C107—C106	1.423 (7)
N18—C113	1.332 (5)	C106—C105	1.329 (8)
N1—C26	1.330 (5)	C106—H10B	0.9300
N1—C9	1.344 (5)	C93—C91	1.378 (6)
N8—C27	1.340 (5)	C93—H93A	0.9300
N8—C44	1.341 (5)	C43—C39	1.386 (6)
N7—C42	1.337 (5)	C110—C111	1.354 (6)
N7—C43	1.345 (5)	C110—H11D	0.9300
N2—C11	1.329 (5)	C24—C25	1.371 (6)
N2—C10	1.359 (5)	C24—H24A	0.9300
N17—C97	1.326 (5)	C25—H25A	0.9300
N17—C114	1.354 (5)	C111—H11E	0.9300
N3—C15	1.340 (6)	C28—C29	1.348 (7)
N3—C16	1.353 (6)	C28—C27	1.384 (6)
N20—C101	1.333 (5)	C28—H28A	0.9300
N20—C102	1.337 (6)	C27—H27A	0.9300
N4—C22	1.326 (5)	C41—C40	1.360 (7)
N4—C21	1.345 (6)	C41—C42	1.391 (7)
N19—C108	1.335 (5)	C41—H41A	0.9300
N19—C107	1.346 (6)	C30—C29	1.405 (6)
N6—C38	1.348 (6)	C30—C31	1.456 (6)
N6—C37	1.353 (7)	C29—H29A	0.9300
N5—C31	1.330 (6)	C39—C40	1.386 (6)
N5—C32	1.352 (7)	C39—C38	1.466 (6)
N13—C75	1.341 (5)	C19—C18	1.415 (7)
N13—C76	1.369 (6)	C19—H19B	0.9300
N16—C71	1.334 (6)	C40—H40A	0.9300
N16—C88	1.349 (6)	C18—H18A	0.9300
N14—C82	1.336 (6)	C42—H42A	0.9300
N14—C81	1.360 (6)	C38—C31	1.419 (5)
N15—C86	1.319 (6)	C104—C103	1.369 (7)
N15—C87	1.359 (5)	C104—C105	1.413 (8)
N11—C61	1.325 (6)	C104—H10C	0.9300
N11—C62	1.343 (6)	C103—H10D	0.9300
N10—C57	1.340 (5)	C105—H10E	0.9300
N10—C56	1.350 (6)	C32—C37	1.412 (6)
N12—C64	1.322 (6)	C32—C33	1.424 (7)
N12—C63	1.353 (5)	C33—C34	1.363 (8)
N9—C68	1.330 (6)	C33—H33A	0.9300
N9—C69	1.363 (6)	C37—C36	1.415 (7)
O6—C45	1.267 (5)	C36—C35	1.344 (8)
O5—C45	1.243 (5)	C36—H36A	0.9300
O1—C8	1.275 (5)	C35—C34	1.417 (7)
O2—C8	1.240 (5)	C35—H35A	0.9300
O11—C96	1.263 (5)	C34—H34A	0.9300
O12—C96	1.249 (4)	C75—C82	1.416 (6)
O10—C92	1.267 (5)	C75—C74	1.458 (6)
O3—C4	1.263 (5)	C82—C83	1.463 (6)
O10—Zn3^ii	2.114 (3)	C73—C72	1.361 (6)
O3—Zn1^ii	2.044 (3)	C73—C74	1.391 (6)
O9—Zn3^ii	2.164 (3)	C73—H73A	0.9300
O4—Zn1^ii	2.260 (3)	C88—C74	1.390 (5)
O8—Zn2^ii	2.024 (3)	C88—C87	1.461 (6)
O7—Zn2^ii	2.304 (3)	C83—C84	1.397 (6)
O9—C92	1.248 (5)	C83—C87	1.398 (6)
O4—C4	1.251 (4)	C71—C72	1.397 (6)
O8—C50	1.258 (5)	C71—H71A	0.9300
O7—C50	1.251 (5)	C76—C81	1.412 (7)
C46—C47	1.383 (5)	C76—C77	1.417 (6)
C46—C52	1.387 (5)	C72—H72A	0.9300
C46—C45	1.506 (5)	C80—C79	1.377 (6)
C52—C51	1.385 (5)	C80—C81	1.406 (7)
C52—H52A	0.9300	C80—H80A	0.9300
C45—Zn2	2.482 (5)	C77—C78	1.369 (8)
C47—C48	1.374 (5)	C77—H77A	0.9300
C47—H47A	0.9300	C79—C78	1.408 (8)
C8—C7	1.514 (6)	C79—H79A	0.9300
C8—Zn1	2.439 (5)	C78—H78A	0.9300
C7—C6	1.369 (5)	C84—C85	1.380 (6)
C7—C1	1.388 (5)	C84—H84A	0.9300
C1—C2	1.369 (5)	C86—C85	1.378 (7)
C1—H1A	0.9300	C86—H86A	0.9300
C10—C14	1.371 (6)	C85—H85A	0.9300
C10—C9	1.457 (5)	C91—C90	1.381 (5)
C5—C3	1.379 (5)	C91—C92	1.499 (6)
C5—C6	1.385 (5)	C49—C48	1.385 (5)
C5—H5B	0.9300	C49—C51	1.391 (5)
C114—C100	1.383 (6)	C49—C50	1.500 (6)
C114—C113	1.470 (5)	C51—H51A	0.9300
C9—C23	1.390 (6)	C90—H90A	0.9300
C3—C2	1.373 (5)	C48—H48A	0.9300
C3—C4	1.493 (5)	C58—C59	1.407 (6)
C6—H6B	0.9300	C58—C62	1.407 (5)
C113—C109	1.392 (6)	C58—C57	1.455 (6)
C14—C13	1.402 (5)	C62—C63	1.458 (6)
C14—C15	1.463 (6)	C68—C57	1.412 (6)
C100—C99	1.405 (5)	C68—C67	1.471 (6)
C100—C101	1.473 (6)	C59—C60	1.357 (6)
C112—C111	1.383 (6)	C59—H59A	0.9300
C112—H11B	0.9300	C67—C63	1.388 (6)
C13—C12	1.370 (6)	C67—C66	1.391 (6)
C13—H13B	0.9300	C65—C64	1.374 (7)
C12—C11	1.394 (6)	C65—C66	1.382 (6)
C12—H12B	0.9300	C65—H65A	0.9300
C99—C98	1.370 (6)	C60—C61	1.392 (6)
C99—H99A	0.9300	C60—H60A	0.9300
C11—H11C	0.9300	C61—H61A	0.9300
C97—C98	1.392 (6)	C66—H66A	0.9300
C97—H97A	0.9300	C69—C70	1.404 (8)
C98—H98A	0.9300	C69—C56	1.422 (7)
C96—C95	1.495 (5)	C64—H64A	0.9300
C96—Zn3	2.463 (5)	C56—C55	1.419 (6)
C16—C17	1.414 (7)	C55—C54	1.352 (7)
C16—C21	1.419 (6)	C55—H55A	0.9300
C15—C22	1.437 (6)	C53—C70	1.366 (7)
C101—C108	1.424 (6)	C53—C54	1.409 (8)
C89—C95	1.376 (5)	C53—H53A	0.9300
C89—C90	1.388 (5)	C54—H54A	0.9300
C89—H89A	0.9300	C70—H70A	0.9300
C95—C94	1.375 (5)
C112—N18—C113	118.7 (4)	N19—C108—C109	118.5 (5)
C112—N18—Zn3	126.5 (3)	C101—C108—C109	120.1 (5)
C113—N18—Zn3	114.7 (3)	N7—C42—C41	122.0 (5)
C26—N1—C9	118.8 (4)	N7—C42—H42A	119.0
C26—N1—Zn1	125.9 (4)	C41—C42—H42A	119.0
C9—N1—Zn1	115.3 (3)	N6—C38—C31	121.6 (6)
C27—N8—C44	118.1 (4)	N6—C38—C39	118.6 (5)
C27—N8—Zn2	126.8 (4)	C31—C38—C39	119.8 (6)
C44—N8—Zn2	115.1 (3)	C103—C104—C105	119.6 (7)
C42—N7—C43	117.8 (4)	C103—C104—H10C	120.2
C42—N7—Zn2	126.7 (4)	C105—C104—H10C	120.2
C43—N7—Zn2	115.4 (3)	C104—C103—C102	120.2 (6)
C11—N2—C10	117.9 (4)	C104—C103—H10D	119.9
C11—N2—Zn1	127.1 (4)	C102—C103—H10D	119.9
C10—N2—Zn1	115.0 (3)	C106—C105—C104	122.2 (7)
C97—N17—C114	117.7 (4)	C106—C105—H10E	118.9
C97—N17—Zn3	127.3 (4)	C104—C105—H10E	118.9
C114—N17—Zn3	114.9 (3)	N5—C32—C37	121.9 (7)
C15—N3—C16	116.6 (5)	N5—C32—C33	119.3 (7)
C101—N20—C102	116.4 (5)	C37—C32—C33	118.8 (7)
C22—N4—C21	116.7 (5)	C34—C33—C32	119.5 (7)
C108—N19—C107	116.2 (5)	C34—C33—H33A	120.2
C38—N6—C37	116.4 (5)	C32—C33—H33A	120.2
C31—N5—C32	116.6 (5)	N5—C31—C38	122.0 (6)
C75—N13—C76	116.2 (5)	N5—C31—C30	118.7 (6)
C71—N16—C88	117.0 (5)	C38—C31—C30	119.2 (6)
C82—N14—C81	115.9 (5)	N6—C37—C32	121.4 (7)
C86—N15—C87	117.2 (5)	N6—C37—C36	118.8 (7)
C61—N11—C62	117.7 (4)	C32—C37—C36	119.8 (7)
C57—N10—C56	115.8 (5)	C35—C36—C37	120.2 (7)
C64—N12—C63	116.6 (5)	C35—C36—H36A	119.9
C68—N9—C69	115.5 (5)	C37—C36—H36A	119.9
C45—O6—Zn2	94.5 (3)	C36—C35—C34	120.6 (8)
C45—O5—Zn2	83.5 (3)	C36—C35—H35A	119.7
C8—O1—Zn1	89.2 (3)	C34—C35—H35A	119.7
C8—O2—Zn1	86.6 (3)	C33—C34—C35	121.0 (8)
C96—O11—Zn3	93.0 (3)	C33—C34—H34A	119.5
C96—O12—Zn3	85.4 (3)	C35—C34—H34A	119.5
C92—O10—Zn3^ii	89.4 (3)	N13—C75—C82	121.5 (5)
C4—O3—Zn1^ii	93.7 (3)	N13—C75—C74	118.4 (5)
C92—O9—Zn3^ii	87.6 (3)	C82—C75—C74	120.0 (5)
C4—O4—Zn1^ii	84.3 (3)	N14—C82—C75	123.0 (5)
C50—O8—Zn2^ii	95.9 (3)	N14—C82—C83	117.6 (5)
C50—O7—Zn2^ii	83.2 (3)	C75—C82—C83	119.4 (5)
C47—C46—C52	119.7 (4)	C72—C73—C74	120.9 (5)
C47—C46—C45	120.9 (4)	C72—C73—H73A	119.5
C52—C46—C45	119.4 (4)	C74—C73—H73A	119.5
C51—C52—C46	120.2 (4)	N16—C88—C74	122.7 (5)
C51—C52—H52A	119.9	N16—C88—C87	117.6 (5)
C46—C52—H52A	119.9	C74—C88—C87	119.7 (5)
O5—C45—O6	121.5 (4)	C88—C74—C73	117.9 (5)
O5—C45—C46	119.8 (4)	C88—C74—C75	120.4 (5)
O6—C45—C46	118.8 (4)	C73—C74—C75	121.7 (5)
O5—C45—Zn2	66.7 (3)	C84—C83—C87	118.7 (5)
O6—C45—Zn2	54.9 (2)	C84—C83—C82	121.6 (6)
C46—C45—Zn2	172.7 (4)	C87—C83—C82	119.8 (5)
C48—C47—C46	119.8 (5)	N16—C71—C72	124.7 (5)
C48—C47—H47A	120.1	N16—C71—H71A	117.7
C46—C47—H47A	120.1	C72—C71—H71A	117.7
O2—C8—O1	122.1 (5)	N13—C76—C81	121.7 (5)
O2—C8—C7	119.7 (5)	N13—C76—C77	118.6 (6)
O1—C8—C7	118.3 (5)	C81—C76—C77	119.7 (6)
O2—C8—Zn1	62.9 (3)	C73—C72—C71	116.8 (5)
O1—C8—Zn1	59.3 (2)	C73—C72—H72A	121.6
C7—C8—Zn1	174.9 (4)	C71—C72—H72A	121.6
C6—C7—C1	119.5 (4)	C79—C80—C81	119.2 (6)
C6—C7—C8	121.8 (5)	C79—C80—H80A	120.4
C1—C7—C8	118.7 (4)	C81—C80—H80A	120.4
C2—C1—C7	120.0 (4)	C78—C77—C76	118.2 (6)
C2—C1—H1A	120.0	C78—C77—H77A	120.9
C7—C1—H1A	120.0	C76—C77—H77A	120.9
N2—C10—C14	123.7 (4)	C80—C79—C78	120.0 (7)
N2—C10—C9	115.7 (5)	C80—C79—H79A	120.0
C14—C10—C9	120.7 (5)	C78—C79—H79A	120.0
C3—C5—C6	121.1 (4)	C77—C78—C79	122.4 (6)
C3—C5—H5B	119.5	C77—C78—H78A	118.8
C6—C5—H5B	119.5	C79—C78—H78A	118.8
N17—C114—C100	123.8 (4)	N15—C87—C83	122.4 (5)
N17—C114—C113	115.4 (5)	N15—C87—C88	116.9 (5)
C100—C114—C113	120.8 (5)	C83—C87—C88	120.7 (5)
N1—C9—C23	122.9 (4)	C85—C84—C83	118.3 (6)
N1—C9—C10	116.8 (4)	C85—C84—H84A	120.9
C23—C9—C10	120.2 (5)	C83—C84—H84A	120.9
C2—C3—C5	118.3 (4)	N15—C86—C85	124.5 (6)
C2—C3—C4	120.0 (5)	N15—C86—H86A	117.8
C5—C3—C4	121.6 (4)	C85—C86—H86A	117.8
C7—C6—C5	119.8 (4)	N14—C81—C80	117.7 (6)
C7—C6—H6B	120.1	N14—C81—C76	121.7 (6)
C5—C6—H6B	120.1	C80—C81—C76	120.5 (6)
N18—C113—C109	123.4 (4)	C86—C85—C84	119.0 (6)
N18—C113—C114	116.9 (4)	C86—C85—H85A	120.5
C109—C113—C114	119.6 (5)	C84—C85—H85A	120.5
C10—C14—C13	117.6 (5)	C93—C91—C90	119.0 (4)
C10—C14—C15	120.5 (5)	C93—C91—C92	120.1 (4)
C13—C14—C15	122.0 (5)	C90—C91—C92	120.9 (5)
C114—C100—C99	117.1 (5)	C48—C49—C51	119.0 (4)
C114—C100—C101	119.8 (4)	C48—C49—C50	121.4 (4)
C99—C100—C101	123.1 (5)	C51—C49—C50	119.6 (4)
N18—C112—C111	122.2 (5)	O4—C4—O3	121.1 (4)
N18—C112—H11B	118.9	O4—C4—C3	120.0 (4)
C111—C112—H11B	118.9	O3—C4—C3	118.9 (4)
C12—C13—C14	119.3 (5)	O4—C4—Zn1^ii	65.5 (2)
C12—C13—H13B	120.3	O3—C4—Zn1^ii	55.6 (2)
C14—C13—H13B	120.3	C3—C4—Zn1^ii	174.5 (4)
C13—C12—C11	119.4 (5)	C52—C51—C49	120.1 (5)
C13—C12—H12B	120.3	C52—C51—H51A	120.0
C11—C12—H12B	120.3	C49—C51—H51A	120.0
C98—C99—C100	119.4 (5)	O7—C50—O8	120.7 (4)
C98—C99—H99A	120.3	O7—C50—C49	119.0 (5)
C100—C99—H99A	120.3	O8—C50—C49	120.3 (4)
N2—C11—C12	122.2 (5)	O7—C50—Zn2^ii	66.8 (3)
N2—C11—H11C	118.9	O8—C50—Zn2^ii	54.0 (2)
C12—C11—H11C	118.9	C49—C50—Zn2^ii	173.3 (4)
N17—C97—C98	122.8 (5)	O9—C92—O10	121.3 (5)
N17—C97—H97A	118.6	O9—C92—C91	121.2 (5)
C98—C97—H97A	118.6	O10—C92—C91	117.5 (5)
C99—C98—C97	119.1 (5)	O9—C92—Zn3^ii	61.8 (2)
C99—C98—H98A	120.4	O10—C92—Zn3^ii	59.5 (2)
C97—C98—H98A	120.4	C91—C92—Zn3^ii	174.9 (3)
O12—C96—O11	120.4 (4)	C91—C90—C89	120.8 (5)
O12—C96—C95	121.1 (4)	C91—C90—H90A	119.6
O11—C96—C95	118.5 (4)	C89—C90—H90A	119.6
O12—C96—Zn3	64.2 (2)	C47—C48—C49	121.2 (4)
O11—C96—Zn3	56.2 (2)	C47—C48—H48A	119.4
C95—C96—Zn3	174.7 (4)	C49—C48—H48A	119.4
N3—C16—C17	119.2 (5)	C59—C58—C62	117.4 (5)
N3—C16—C21	121.6 (5)	C59—C58—C57	122.3 (5)
C17—C16—C21	119.1 (6)	C62—C58—C57	120.3 (5)
N3—C15—C22	121.0 (5)	N11—C62—C58	122.5 (5)
N3—C15—C14	119.6 (5)	N11—C62—C63	118.0 (5)
C22—C15—C14	119.3 (5)	C58—C62—C63	119.4 (5)
N20—C101—C108	122.6 (5)	N9—C68—C57	122.7 (5)
N20—C101—C100	118.3 (5)	N9—C68—C67	117.9 (5)
C108—C101—C100	119.1 (5)	C57—C68—C67	119.4 (5)
C95—C89—C90	119.8 (4)	N10—C57—C68	122.5 (5)
C95—C89—H89A	120.1	N10—C57—C58	117.6 (5)
C90—C89—H89A	120.1	C68—C57—C58	119.9 (5)
C94—C95—C89	119.3 (4)	C60—C59—C58	120.0 (5)
C94—C95—C96	120.0 (5)	C60—C59—H59A	120.0
C89—C95—C96	120.7 (4)	C58—C59—H59A	120.0
C1—C2—C3	121.3 (5)	C63—C67—C66	119.2 (5)
C1—C2—H2A	119.3	C63—C67—C68	120.1 (5)
C3—C2—H2A	119.3	C66—C67—C68	120.7 (6)
C19—C20—C21	120.9 (6)	N12—C63—C67	122.4 (5)
C19—C20—H20B	119.6	N12—C63—C62	116.9 (5)
C21—C20—H20B	119.6	C67—C63—C62	120.7 (5)
C9—C23—C24	117.6 (5)	C64—C65—C66	118.0 (6)
C9—C23—C22	120.5 (4)	C64—C65—H65A	121.0
C24—C23—C22	121.9 (5)	C66—C65—H65A	121.0
C113—C109—C110	116.4 (4)	C59—C60—C61	118.2 (5)
C113—C109—C108	120.5 (4)	C59—C60—H60A	120.9
C110—C109—C108	123.1 (5)	C61—C60—H60A	120.9
N8—C44—C30	124.3 (5)	N11—C61—C60	124.2 (5)
N8—C44—C43	116.4 (5)	N11—C61—H61A	117.9
C30—C44—C43	119.3 (5)	C60—C61—H61A	117.9
N4—C21—C20	119.6 (5)	C65—C66—C67	118.4 (6)
N4—C21—C16	121.8 (5)	C65—C66—H66A	120.8
C20—C21—C16	118.7 (6)	C67—C66—H66A	120.8
N1—C26—C25	121.9 (5)	N9—C69—C70	117.4 (6)
N1—C26—H26A	119.0	N9—C69—C56	121.9 (6)
C25—C26—H26A	119.0	C70—C69—C56	120.7 (6)
C95—C94—C93	121.1 (5)	N12—C64—C65	125.4 (6)
C95—C94—H94A	119.5	N12—C64—H64A	117.3
C93—C94—H94A	119.5	C65—C64—H64A	117.3
C18—C17—C16	120.9 (6)	N10—C56—C55	119.9 (6)
C18—C17—H17A	119.6	N10—C56—C69	121.6 (5)
C16—C17—H17A	119.6	C55—C56—C69	118.5 (6)
N20—C102—C103	119.6 (6)	C54—C55—C56	119.3 (6)
N20—C102—C107	121.2 (6)	C54—C55—H55A	120.4
C103—C102—C107	119.1 (6)	C56—C55—H55A	120.4
N19—C107—C106	118.8 (6)	C70—C53—C54	120.1 (7)
N19—C107—C102	122.2 (5)	C70—C53—H53A	119.9
C106—C107—C102	119.0 (6)	C54—C53—H53A	119.9
C105—C106—C107	119.8 (6)	C55—C54—C53	122.2 (6)
C105—C106—H10B	120.1	C55—C54—H54A	118.9
C107—C106—H10B	120.1	C53—C54—H54A	118.9
C91—C93—C94	120.1 (4)	C53—C70—C69	119.2 (7)
C91—C93—H93A	120.0	C53—C70—H70A	120.4
C94—C93—H93A	120.0	C69—C70—H70A	120.4
N7—C43—C39	123.5 (5)	O8^i—Zn2—O6	140.77 (11)
N7—C43—C44	115.8 (5)	O8^i—Zn2—N7	103.00 (12)
C39—C43—C44	120.7 (5)	O6—Zn2—N7	106.86 (12)
C111—C110—C109	120.0 (5)	O8^i—Zn2—N8	106.44 (12)
C111—C110—H11D	120.0	O6—Zn2—N8	104.53 (12)
C109—C110—H11D	120.0	N7—Zn2—N8	77.21 (13)
C25—C24—C23	118.8 (5)	O8^i—Zn2—O5	96.08 (11)
C25—C24—H24A	120.6	O6—Zn2—O5	60.38 (10)
C23—C24—H24A	120.6	N7—Zn2—O5	88.50 (14)
C24—C25—C26	119.9 (5)	N8—Zn2—O5	155.46 (12)
C24—C25—H25A	120.1	O8^i—Zn2—O7^i	60.10 (11)
C26—C25—H25A	120.1	O6—Zn2—O7^i	97.67 (11)
C110—C111—C112	119.3 (5)	N7—Zn2—O7^i	153.93 (13)
C110—C111—H11E	120.3	N8—Zn2—O7^i	88.38 (14)
C112—C111—H11E	120.3	O5—Zn2—O7^i	111.72 (11)
C29—C28—C27	121.2 (5)	C45—Zn2—C50^i	119.23 (13)
C29—C28—H28A	119.4	O11—Zn3—O10^i	102.46 (13)
C27—C28—H28A	119.4	O11—Zn3—N17	104.90 (13)
N8—C27—C28	120.9 (5)	O10^i—Zn3—N17	151.84 (13)
N8—C27—H27A	119.6	O11—Zn3—N18	102.19 (12)
C28—C27—H27A	119.6	O10^i—Zn3—N18	90.35 (13)
C40—C41—C42	119.4 (5)	N17—Zn3—N18	77.54 (15)
C40—C41—H41A	120.3	O11—Zn3—O9^i	156.60 (14)
C42—C41—H41A	120.3	O10^i—Zn3—O9^i	61.63 (12)
C44—C30—C29	115.9 (5)	N17—Zn3—O9^i	93.89 (13)
C44—C30—C31	120.9 (5)	N18—Zn3—O9^i	95.29 (12)
C29—C30—C31	123.2 (5)	O11—Zn3—O12	61.15 (10)
C28—C29—C30	119.6 (6)	O10^i—Zn3—O12	103.70 (12)
C28—C29—H29A	120.2	N17—Zn3—O12	95.26 (13)
C30—C29—H29A	120.2	N18—Zn3—O12	159.91 (12)
C40—C39—C43	117.4 (5)	O9^i—Zn3—O12	103.96 (12)
C40—C39—C38	122.7 (5)	O3^i—Zn1—O1	152.83 (14)
C43—C39—C38	119.9 (5)	O3^i—Zn1—N1	100.52 (12)
C20—C19—C18	121.7 (6)	O1—Zn1—N1	98.78 (12)
C20—C19—H19B	119.2	O3^i—Zn1—N2	102.06 (12)
C18—C19—H19B	119.2	O1—Zn1—N2	100.73 (12)
C41—C40—C39	119.9 (5)	N1—Zn1—N2	77.18 (15)
C41—C40—H40A	120.1	O3^i—Zn1—O2	98.85 (13)
C39—C40—H40A	120.1	O1—Zn1—O2	61.95 (11)
C17—C18—C19	118.8 (6)	N1—Zn1—O2	90.52 (13)
C17—C18—H18A	120.6	N2—Zn1—O2	157.32 (13)
C19—C18—H18A	120.6	O3^i—Zn1—O4^i	60.91 (10)
N4—C22—C15	122.3 (5)	O1—Zn1—O4^i	102.94 (11)
N4—C22—C23	118.8 (4)	N1—Zn1—O4^i	157.77 (11)
C15—C22—C23	118.8 (5)	N2—Zn1—O4^i	94.07 (13)
N19—C108—C101	121.3 (5)	O2—Zn1—O4^i	103.76 (13)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C5—H5B···O5^iii	0.93	2.42	3.238 (6)	147
C112—H11B···O3^iv	0.93	2.31	2.993 (6)	130
C26—H26A···O11^v	0.93	2.42	3.003 (6)	120
C48—H48A···O12^v	0.93	2.51	3.340 (6)	149
C52—H52A···O4^iv	0.93	2.52	3.345 (6)	147
C55—H55A···N15^vi	0.93	2.60	3.525 (8)	171
C60—H60A···O1^vii	0.93	2.56	3.388 (6)	149
C72—H72A···O9	0.93	2.57	3.455 (6)	158
C80—H80A···O10^viii	0.93	2.58	3.433 (7)	152
C89—H89A···O7^ix	0.93	2.41	3.219 (7)	145

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