Bis(1,10-phenanthroline)(3-sulfonatobenzoato)zinc(II) trihydrate

Zhang, L.-P.; Zhu, L.-G.

doi:10.1107/S1600536805034951

Buy article online - an online subscription or single-article purchase is required to access this article.

Bis(1,10-phenanthroline)(3-sulfonatobenzoato)zinc(II) trihydrate

L.-P. Zhang and L.-G. Zhu

In the title complex, [Zn(C₇H₄O₅S)(C₁₂H₈N₂)₂]·3H₂O, the two crystallographically distinct Zn atoms are both coordinated by four N atoms from two 1,10-phenanthroline ligands and two O atoms from the carboxylate group in a distorted octahedral geometry. The 3-sulfonatobenzoate ligand only chelates to the Zn atom using its carboxylate group. Several O—H

O hydrogen bonds stabilize the crystal packing.

Read article Similar articles

Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805034951/bt6771sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536805034951/bt6771Isup2.hkl Contains datablock I

CCDC reference: 289665

checkCIF report

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.011 Å
H-atom completeness 89%
R factor = 0.073
wR factor = 0.198
Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for         S2

Author Response: Due to one oxygen atom of SO3 group has some unsolved disorder.

PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O4W

Author Response: H atoms are not suitably found in the Fourier map.

PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O5W

Author Response: H atoms are not suitably found in the Fourier map.

PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O6W

Author Response: H atoms are not suitably found in the Fourier map.


Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       4.29 Ratio
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         S1

Author Response: Due to one oxygen atom of SO3 group has some unsolved disorder.

PLAT420_ALERT_2_B D-H Without Acceptor       O2W    -   H2B    ...          ?
PLAT420_ALERT_2_B D-H Without Acceptor       O3W    -   H3B    ...          ?
PLAT430_ALERT_2_B Short Inter D...A Contact  O4W    ..  O4W     ..       2.60 Ang.
PLAT482_ALERT_4_B Small D-H..A Angle Rep for O3W    ..  O8      ..      89.00 Deg.

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT213_ALERT_2_C Atom O8      has ADP max/min Ratio .............       3.50 prolat
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Zn2    -   O6      ..       9.47 su
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O6
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         11
PLAT430_ALERT_2_C Short Inter D...A Contact  O5W    ..  O6W     ..       2.86 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2B    ..  O10     ..       2.67 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H3B    ..  O8      ..       2.94 Ang.

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C31 H26 N4 O8 S1 Zn1
            Atom count from the _atom_site data:  C31 H23 N4 O8 S1 Zn1
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C31 H26 N4 O8 S Zn
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        124.00    124.00    0.00
           H        104.00     92.00   12.00
           N         16.00     16.00    0.00
           O         32.00     32.00    0.00
           S          4.00      4.00    0.00
           Zn         4.00      4.00    0.00

   4 ALERT level A = In general: serious problem
   6 ALERT level B = Potentially serious problem
  11 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

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

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: XP in SHELXTL (Bruker, 2002); software used to prepare material for publication: WinGX (Farrugia, 1999).

Bis(1,10-phenanthroline)(3-sulfonatobenzoato)zinc(II) trihydrate top

Crystal data top

[Zn(C₇H₄O₅S)(C₁₂H₈N₂)₂]·3H₂O	Z = 4
M_r = 679.99	F(000) = 1400
Triclinic, P1	D_x = 1.491 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 13.9620 (18) Å	Cell parameters from 2112 reflections
b = 15.403 (2) Å	θ = 2.5–18.3°
c = 16.157 (2) Å	µ = 0.94 mm⁻¹
α = 73.823 (2)°	T = 295 K
β = 72.460 (2)°	Block, colorless
γ = 68.580 (2)°	0.14 × 0.10 × 0.08 mm
V = 3028.3 (7) Å³

Data collection top

Bruker APEX area-detector diffractometer	10538 independent reflections
Radiation source: fine-focus sealed tube	6339 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.061
φ and ω scans	θ_max = 25.0°, θ_min = 1.4°
Absorption correction: multi-scan (SADABS; Bruker, 2002)	h = −16→16
T_min = 0.880, T_max = 0.929	k = −18→18
21863 measured reflections	l = −19→18

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.073	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.198	H atoms treated by a mixture of independent and constrained refinement
S = 1.02	w = 1/[σ²(F_o²) + (0.0648P)² + 4.6392P] where P = (F_o² + 2F_c²)/3
10538 reflections	(Δ/σ)_max < 0.001
829 parameters	Δρ_max = 0.70 e Å⁻³
9 restraints	Δρ_min = −0.36 e Å⁻³

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

	x	y	z	U_iso*/U_eq
Zn1	0.25269 (6)	0.40347 (5)	0.78708 (5)	0.0416 (2)
Zn2	0.56517 (6)	0.77375 (5)	0.71867 (5)	0.0406 (2)
S1	−0.00863 (14)	0.26828 (15)	0.51256 (12)	0.0548 (5)
S2	0.7795 (2)	0.98042 (17)	0.98463 (14)	0.0687 (6)
N1	0.3919 (4)	0.2839 (4)	0.7856 (3)	0.0433 (13)
N2	0.3689 (4)	0.4661 (4)	0.7037 (4)	0.0482 (14)
N3	0.1291 (4)	0.5359 (3)	0.7929 (3)	0.0401 (13)
N4	0.2309 (4)	0.4173 (3)	0.9186 (3)	0.0409 (13)
N5	0.4318 (4)	0.8986 (4)	0.7111 (3)	0.0444 (13)
N6	0.5511 (4)	0.7909 (3)	0.5882 (3)	0.0378 (12)
N7	0.4831 (4)	0.6829 (4)	0.8071 (4)	0.0491 (14)
N8	0.6855 (4)	0.6375 (4)	0.7181 (3)	0.0421 (13)
O1	0.1573 (3)	0.3150 (3)	0.8198 (3)	0.0491 (11)
O2	0.1954 (3)	0.3799 (3)	0.6805 (3)	0.0477 (11)
O3	−0.1008 (5)	0.2458 (6)	0.5217 (4)	0.116 (3)
O4	0.0865 (4)	0.2118 (4)	0.4670 (3)	0.0845 (18)
O5	−0.0233 (5)	0.3689 (4)	0.4764 (4)	0.102 (2)
O6	0.5961 (4)	0.8267 (4)	0.8360 (4)	0.0673 (15)
O7	0.6748 (4)	0.8389 (3)	0.6962 (3)	0.0567 (13)
O8	0.8592 (9)	0.9131 (8)	1.0192 (6)	0.241 (7)
O9	0.6796 (7)	0.9789 (7)	1.0348 (5)	0.153 (4)
O10	0.7839 (9)	1.0729 (6)	0.9674 (5)	0.177 (5)
O1W	0.2136 (5)	0.4734 (5)	0.5046 (4)	0.0859 (18)
O2W	0.4700 (7)	0.7885 (6)	0.0093 (5)	0.125 (3)
O3W	0.9051 (13)	0.1287 (11)	0.0624 (12)	0.247 (6)
O4W	0.0699 (10)	0.0122 (9)	0.5297 (9)	0.255 (6)
O5W	0.7947 (11)	0.1904 (10)	0.4233 (11)	0.278 (7)
O6W	0.8181 (14)	0.1696 (17)	0.2475 (12)	0.421 (14)
C1	0.1481 (5)	0.3277 (4)	0.7420 (5)	0.0452 (16)
C2	0.0833 (5)	0.2815 (4)	0.7226 (4)	0.0394 (15)
C3	0.0685 (5)	0.2956 (4)	0.6385 (4)	0.0425 (16)
H3	0.1000	0.3351	0.5925	0.051*
C4	0.0071 (5)	0.2513 (4)	0.6217 (4)	0.0409 (15)
C5	−0.0393 (6)	0.1929 (5)	0.6911 (5)	0.0539 (18)
H5	−0.0794	0.1620	0.6807	0.065*
C6	−0.0266 (6)	0.1802 (5)	0.7749 (5)	0.0562 (19)
H6	−0.0595	0.1418	0.8212	0.067*
C7	0.0339 (5)	0.2233 (4)	0.7916 (4)	0.0447 (16)
H7	0.0422	0.2138	0.8487	0.054*
C8	0.4018 (6)	0.1957 (5)	0.8279 (5)	0.0507 (17)
H8	0.3415	0.1802	0.8622	0.061*
C9	0.4991 (6)	0.1244 (5)	0.8234 (5)	0.061 (2)
H9	0.5033	0.0634	0.8560	0.073*
C10	0.5871 (6)	0.1450 (5)	0.7713 (5)	0.059 (2)
H10	0.6521	0.0978	0.7667	0.071*
C11	0.5797 (5)	0.2381 (5)	0.7241 (5)	0.0495 (17)
C12	0.6666 (6)	0.2657 (6)	0.6643 (5)	0.067 (2)
H12	0.7326	0.2203	0.6549	0.081*
C13	0.6554 (6)	0.3552 (6)	0.6214 (6)	0.069 (2)
H13	0.7138	0.3711	0.5830	0.083*
C14	0.5557 (6)	0.4268 (6)	0.6334 (5)	0.059 (2)
C15	0.5395 (7)	0.5224 (6)	0.5924 (6)	0.081 (3)
H15	0.5957	0.5424	0.5547	0.097*
C16	0.4435 (7)	0.5845 (6)	0.6077 (6)	0.084 (3)
H16	0.4324	0.6482	0.5813	0.100*
C17	0.3592 (6)	0.5535 (5)	0.6638 (6)	0.071 (2)
H17	0.2925	0.5980	0.6729	0.085*
C18	0.4789 (5)	0.3055 (4)	0.7347 (4)	0.0415 (15)
C19	0.4683 (5)	0.4016 (4)	0.6896 (4)	0.0444 (16)
C20	0.0789 (6)	0.5934 (5)	0.7311 (5)	0.0539 (18)
H20	0.0950	0.5748	0.6772	0.065*
C21	0.0029 (6)	0.6808 (5)	0.7428 (5)	0.059 (2)
H21	−0.0295	0.7203	0.6973	0.071*
C22	−0.0229 (5)	0.7069 (5)	0.8233 (5)	0.0550 (19)
H22	−0.0734	0.7648	0.8325	0.066*
C23	0.0259 (5)	0.6476 (4)	0.8915 (4)	0.0433 (16)
C24	0.0006 (5)	0.6680 (5)	0.9779 (5)	0.0550 (19)
H24	−0.0506	0.7244	0.9906	0.066*
C25	0.0487 (5)	0.6077 (5)	1.0410 (5)	0.0533 (18)
H25	0.0309	0.6230	1.0966	0.064*
C26	0.1272 (5)	0.5202 (5)	1.0244 (4)	0.0432 (16)
C27	0.1797 (6)	0.4520 (5)	1.0888 (4)	0.057 (2)
H27	0.1629	0.4628	1.1460	0.069*
C28	0.2540 (6)	0.3712 (5)	1.0672 (5)	0.0563 (19)
H28	0.2883	0.3262	1.1093	0.068*
C29	0.2783 (5)	0.3565 (5)	0.9818 (4)	0.0494 (17)
H29	0.3305	0.3012	0.9676	0.059*
C30	0.1027 (5)	0.5620 (4)	0.8729 (4)	0.0372 (14)
C31	0.1560 (5)	0.4973 (4)	0.9407 (4)	0.0353 (14)
C32	0.3746 (6)	0.9517 (5)	0.7716 (5)	0.057 (2)
H32	0.3911	0.9342	0.8267	0.069*
C33	0.2903 (6)	1.0331 (5)	0.7550 (5)	0.068 (2)
H33	0.2514	1.0690	0.7986	0.082*
C34	0.2661 (6)	1.0588 (5)	0.6756 (5)	0.067 (2)
H34	0.2090	1.1120	0.6647	0.080*
C35	0.3259 (5)	1.0064 (4)	0.6090 (5)	0.0480 (17)
C36	0.3084 (6)	1.0329 (5)	0.5208 (5)	0.064 (2)
H36	0.2546	1.0876	0.5059	0.077*
C37	0.3686 (6)	0.9797 (5)	0.4598 (5)	0.059 (2)
H37	0.3559	0.9980	0.4032	0.071*
C38	0.4522 (5)	0.8951 (5)	0.4803 (4)	0.0454 (16)
C39	0.5192 (6)	0.8397 (5)	0.4182 (5)	0.059 (2)
H39	0.5101	0.8559	0.3606	0.071*
C40	0.5981 (6)	0.7617 (5)	0.4428 (5)	0.063 (2)
H40	0.6427	0.7234	0.4023	0.075*
C41	0.6120 (5)	0.7394 (5)	0.5281 (4)	0.0467 (17)
H41	0.6665	0.6858	0.5437	0.056*
C42	0.4081 (5)	0.9266 (4)	0.6299 (4)	0.0392 (15)
C43	0.4720 (5)	0.8686 (4)	0.5649 (4)	0.0370 (14)
C44	0.3846 (6)	0.7073 (6)	0.8537 (5)	0.068 (2)
H44	0.3451	0.7712	0.8476	0.082*
C45	0.3384 (7)	0.6401 (7)	0.9116 (6)	0.085 (3)
H45	0.2690	0.6592	0.9434	0.102*
C46	0.3952 (8)	0.5468 (7)	0.9211 (6)	0.085 (3)
H46	0.3650	0.5018	0.9599	0.102*
C47	0.5001 (7)	0.5178 (6)	0.8721 (5)	0.059 (2)
C48	0.5631 (8)	0.4224 (6)	0.8781 (6)	0.074 (2)
H48	0.5351	0.3751	0.9148	0.089*
C49	0.6644 (8)	0.3982 (5)	0.8311 (5)	0.072 (2)
H49	0.7044	0.3345	0.8355	0.087*
C50	0.7106 (6)	0.4697 (5)	0.7744 (5)	0.0524 (18)
C51	0.8140 (6)	0.4514 (6)	0.7234 (5)	0.068 (2)
H51	0.8572	0.3890	0.7233	0.081*
C52	0.8521 (6)	0.5236 (6)	0.6741 (5)	0.063 (2)
H52	0.9216	0.5116	0.6419	0.076*
C53	0.7851 (5)	0.6154 (5)	0.6729 (5)	0.0537 (18)
H53	0.8112	0.6647	0.6384	0.064*
C54	0.5416 (6)	0.5889 (5)	0.8176 (4)	0.0505 (18)
C55	0.6484 (5)	0.5648 (4)	0.7681 (4)	0.0422 (16)
C56	0.6639 (5)	0.8510 (4)	0.7720 (5)	0.0487 (18)
C57	0.7346 (5)	0.8966 (4)	0.7875 (4)	0.0394 (15)
C58	0.7253 (5)	0.9146 (4)	0.8683 (4)	0.0420 (16)
H58	0.6732	0.8990	0.9159	0.050*
C59	0.7915 (5)	0.9554 (4)	0.8804 (4)	0.0456 (16)
C60	0.8714 (6)	0.9755 (5)	0.8087 (5)	0.059 (2)
H60	0.9182	1.0016	0.8160	0.071*
C61	0.8813 (6)	0.9572 (5)	0.7279 (5)	0.060 (2)
H61	0.9342	0.9716	0.6806	0.072*
C62	0.8139 (6)	0.9177 (4)	0.7157 (4)	0.0493 (17)
H62	0.8209	0.9052	0.6607	0.059*
H1A	0.225 (5)	0.449 (5)	0.5562 (19)	0.080*
H1B	0.155 (3)	0.518 (4)	0.508 (4)	0.080*
H2A	0.502 (4)	0.825 (5)	−0.029 (4)	0.080*
H2B	0.408 (3)	0.802 (6)	0.001 (5)	0.080*
H3A	0.872 (7)	0.156 (4)	0.021 (4)	0.080*
H3B	0.929 (7)	0.0690 (13)	0.064 (5)	0.080*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Zn1	0.0366 (4)	0.0382 (4)	0.0472 (5)	−0.0045 (3)	−0.0077 (3)	−0.0150 (3)
Zn2	0.0392 (4)	0.0375 (4)	0.0416 (5)	−0.0047 (3)	−0.0137 (3)	−0.0067 (3)
S1	0.0422 (10)	0.0716 (13)	0.0487 (11)	−0.0084 (9)	−0.0131 (8)	−0.0175 (9)
S2	0.0893 (17)	0.0783 (15)	0.0505 (12)	−0.0367 (13)	−0.0154 (12)	−0.0162 (11)
N1	0.039 (3)	0.043 (3)	0.043 (3)	−0.008 (3)	−0.006 (3)	−0.010 (3)
N2	0.037 (3)	0.036 (3)	0.065 (4)	−0.004 (3)	−0.014 (3)	−0.008 (3)
N3	0.036 (3)	0.042 (3)	0.039 (3)	−0.004 (2)	−0.012 (2)	−0.010 (2)
N4	0.042 (3)	0.035 (3)	0.050 (3)	−0.007 (3)	−0.017 (3)	−0.014 (2)
N5	0.041 (3)	0.049 (3)	0.040 (3)	0.000 (3)	−0.013 (3)	−0.018 (3)
N6	0.035 (3)	0.036 (3)	0.042 (3)	−0.007 (2)	−0.008 (2)	−0.013 (2)
N7	0.035 (3)	0.051 (4)	0.056 (4)	−0.013 (3)	−0.004 (3)	−0.010 (3)
N8	0.042 (3)	0.041 (3)	0.039 (3)	−0.006 (3)	−0.012 (3)	−0.007 (2)
O1	0.052 (3)	0.060 (3)	0.038 (3)	−0.018 (2)	−0.009 (2)	−0.014 (2)
O2	0.045 (3)	0.050 (3)	0.048 (3)	−0.018 (2)	−0.002 (2)	−0.014 (2)
O3	0.074 (4)	0.234 (9)	0.076 (4)	−0.081 (5)	−0.014 (3)	−0.042 (5)
O4	0.060 (3)	0.117 (5)	0.058 (3)	0.009 (3)	−0.009 (3)	−0.040 (3)
O5	0.136 (6)	0.076 (4)	0.081 (4)	−0.005 (4)	−0.052 (4)	−0.003 (3)
O6	0.058 (3)	0.076 (4)	0.071 (4)	−0.030 (3)	−0.029 (3)	0.009 (3)
O7	0.068 (3)	0.048 (3)	0.066 (3)	−0.020 (3)	−0.029 (3)	−0.013 (2)
O8	0.267 (12)	0.259 (12)	0.129 (7)	0.133 (10)	−0.142 (8)	−0.115 (8)
O9	0.141 (7)	0.280 (11)	0.085 (5)	−0.121 (8)	0.038 (5)	−0.101 (6)
O10	0.365 (14)	0.155 (8)	0.081 (5)	−0.175 (9)	−0.020 (7)	−0.033 (5)
O1W	0.074 (4)	0.090 (5)	0.063 (4)	−0.008 (3)	−0.005 (3)	0.000 (3)
O2W	0.143 (7)	0.100 (6)	0.085 (5)	−0.013 (6)	−0.011 (5)	0.006 (4)
O3W	0.248 (16)	0.240 (13)	0.36 (2)	−0.109 (14)	−0.109 (13)	−0.130 (15)
O4W	0.200 (12)	0.248 (14)	0.279 (15)	−0.099 (11)	0.043 (10)	−0.055 (11)
O5W	0.247 (15)	0.259 (15)	0.39 (2)	−0.110 (13)	−0.052 (14)	−0.129 (14)
O6W	0.36 (2)	0.67 (4)	0.37 (2)	−0.39 (3)	−0.209 (18)	0.13 (2)
C1	0.037 (4)	0.034 (4)	0.056 (5)	0.002 (3)	−0.005 (3)	−0.018 (3)
C2	0.035 (4)	0.034 (3)	0.038 (4)	0.003 (3)	−0.003 (3)	−0.012 (3)
C3	0.032 (3)	0.037 (4)	0.046 (4)	0.000 (3)	−0.004 (3)	−0.008 (3)
C4	0.036 (4)	0.044 (4)	0.042 (4)	−0.004 (3)	−0.010 (3)	−0.017 (3)
C5	0.057 (5)	0.050 (4)	0.058 (5)	−0.022 (4)	−0.015 (4)	−0.007 (4)
C6	0.067 (5)	0.040 (4)	0.061 (5)	−0.023 (4)	−0.018 (4)	0.003 (3)
C7	0.052 (4)	0.039 (4)	0.038 (4)	−0.009 (3)	−0.006 (3)	−0.011 (3)
C8	0.057 (5)	0.040 (4)	0.055 (4)	−0.014 (3)	−0.009 (4)	−0.012 (3)
C9	0.074 (6)	0.042 (4)	0.061 (5)	−0.003 (4)	−0.021 (4)	−0.013 (4)
C10	0.042 (4)	0.058 (5)	0.067 (5)	0.009 (4)	−0.020 (4)	−0.022 (4)
C11	0.036 (4)	0.051 (4)	0.062 (5)	−0.006 (3)	−0.014 (3)	−0.019 (4)
C12	0.037 (4)	0.069 (6)	0.085 (6)	0.001 (4)	−0.007 (4)	−0.029 (5)
C13	0.042 (4)	0.077 (6)	0.087 (6)	−0.021 (4)	0.004 (4)	−0.028 (5)
C14	0.048 (4)	0.066 (5)	0.064 (5)	−0.026 (4)	−0.001 (4)	−0.014 (4)
C15	0.067 (6)	0.071 (6)	0.099 (7)	−0.034 (5)	−0.002 (5)	−0.009 (5)
C16	0.073 (6)	0.051 (5)	0.110 (7)	−0.027 (5)	0.001 (5)	−0.001 (5)
C17	0.061 (5)	0.051 (5)	0.092 (6)	−0.017 (4)	−0.010 (5)	−0.011 (4)
C18	0.041 (4)	0.041 (4)	0.046 (4)	−0.007 (3)	−0.015 (3)	−0.016 (3)
C19	0.044 (4)	0.039 (4)	0.047 (4)	−0.007 (3)	−0.014 (3)	−0.009 (3)
C20	0.061 (5)	0.054 (4)	0.044 (4)	−0.009 (4)	−0.021 (4)	−0.006 (3)
C21	0.060 (5)	0.047 (4)	0.061 (5)	0.004 (4)	−0.027 (4)	−0.008 (4)
C22	0.047 (4)	0.040 (4)	0.066 (5)	0.004 (3)	−0.015 (4)	−0.012 (4)
C23	0.037 (4)	0.036 (4)	0.053 (4)	−0.004 (3)	−0.009 (3)	−0.013 (3)
C24	0.045 (4)	0.055 (5)	0.061 (5)	−0.004 (4)	−0.004 (4)	−0.028 (4)
C25	0.049 (4)	0.066 (5)	0.048 (4)	−0.016 (4)	0.001 (3)	−0.029 (4)
C26	0.041 (4)	0.051 (4)	0.041 (4)	−0.018 (3)	−0.004 (3)	−0.013 (3)
C27	0.073 (5)	0.071 (5)	0.032 (4)	−0.036 (5)	−0.010 (4)	0.002 (4)
C28	0.063 (5)	0.050 (4)	0.057 (5)	−0.016 (4)	−0.028 (4)	0.005 (4)
C29	0.053 (4)	0.039 (4)	0.052 (4)	−0.005 (3)	−0.022 (4)	−0.003 (3)
C30	0.031 (3)	0.042 (4)	0.039 (4)	−0.012 (3)	−0.002 (3)	−0.013 (3)
C31	0.033 (3)	0.037 (3)	0.035 (3)	−0.015 (3)	−0.007 (3)	−0.001 (3)
C32	0.058 (5)	0.061 (5)	0.047 (4)	0.001 (4)	−0.017 (4)	−0.023 (4)
C33	0.057 (5)	0.062 (5)	0.077 (6)	0.013 (4)	−0.017 (4)	−0.042 (4)
C34	0.054 (5)	0.056 (5)	0.081 (6)	0.012 (4)	−0.024 (4)	−0.026 (4)
C35	0.043 (4)	0.041 (4)	0.059 (4)	0.000 (3)	−0.020 (3)	−0.018 (3)
C36	0.062 (5)	0.050 (5)	0.076 (6)	−0.004 (4)	−0.037 (4)	0.001 (4)
C37	0.068 (5)	0.064 (5)	0.044 (4)	−0.008 (4)	−0.033 (4)	−0.001 (4)
C38	0.046 (4)	0.052 (4)	0.040 (4)	−0.013 (3)	−0.014 (3)	−0.011 (3)
C39	0.068 (5)	0.073 (5)	0.039 (4)	−0.016 (4)	−0.019 (4)	−0.014 (4)
C40	0.061 (5)	0.064 (5)	0.054 (5)	−0.007 (4)	−0.002 (4)	−0.027 (4)
C41	0.041 (4)	0.046 (4)	0.048 (4)	−0.002 (3)	−0.004 (3)	−0.021 (3)
C42	0.033 (3)	0.042 (4)	0.043 (4)	−0.008 (3)	−0.012 (3)	−0.010 (3)
C43	0.038 (4)	0.037 (3)	0.037 (4)	−0.011 (3)	−0.009 (3)	−0.009 (3)
C44	0.047 (5)	0.081 (6)	0.077 (6)	−0.026 (4)	−0.002 (4)	−0.020 (5)
C45	0.058 (6)	0.102 (8)	0.089 (7)	−0.046 (6)	0.014 (5)	−0.012 (6)
C46	0.105 (8)	0.098 (8)	0.071 (6)	−0.074 (7)	−0.018 (6)	0.010 (5)
C47	0.072 (5)	0.067 (5)	0.055 (5)	−0.044 (5)	−0.018 (4)	−0.003 (4)
C48	0.104 (7)	0.055 (5)	0.070 (6)	−0.036 (5)	−0.031 (6)	0.009 (4)
C49	0.106 (7)	0.039 (4)	0.068 (6)	−0.018 (5)	−0.030 (5)	0.001 (4)
C50	0.069 (5)	0.038 (4)	0.052 (4)	−0.012 (4)	−0.025 (4)	−0.006 (3)
C51	0.067 (6)	0.052 (5)	0.072 (6)	0.007 (4)	−0.020 (5)	−0.023 (4)
C52	0.051 (5)	0.062 (5)	0.064 (5)	−0.001 (4)	−0.010 (4)	−0.019 (4)
C53	0.044 (4)	0.054 (4)	0.056 (5)	−0.007 (4)	−0.019 (4)	−0.002 (4)
C54	0.056 (5)	0.059 (5)	0.046 (4)	−0.024 (4)	−0.022 (4)	−0.004 (3)
C55	0.045 (4)	0.041 (4)	0.043 (4)	−0.009 (3)	−0.020 (3)	−0.007 (3)
C56	0.043 (4)	0.028 (3)	0.075 (5)	−0.005 (3)	−0.032 (4)	0.002 (4)
C57	0.035 (4)	0.032 (3)	0.048 (4)	−0.004 (3)	−0.015 (3)	−0.005 (3)
C58	0.040 (4)	0.038 (4)	0.038 (4)	−0.005 (3)	−0.009 (3)	−0.001 (3)
C59	0.049 (4)	0.037 (4)	0.045 (4)	−0.012 (3)	−0.008 (3)	−0.003 (3)
C60	0.070 (5)	0.058 (5)	0.061 (5)	−0.035 (4)	−0.016 (4)	−0.006 (4)
C61	0.073 (5)	0.068 (5)	0.045 (4)	−0.037 (4)	−0.004 (4)	−0.007 (4)
C62	0.061 (5)	0.041 (4)	0.044 (4)	−0.009 (3)	−0.019 (4)	−0.006 (3)

Geometric parameters (Å, º) top

Zn1—O1	2.100 (4)	C16—H16	0.9300
Zn1—O2	2.265 (4)	C17—H17	0.9300
Zn1—N2	2.117 (5)	C18—C19	1.431 (9)
Zn1—N1	2.133 (5)	C20—C21	1.397 (9)
Zn1—N3	2.142 (5)	C20—H20	0.9300
Zn1—N4	2.114 (5)	C21—C22	1.373 (9)
Zn2—O6	2.461 (5)	C21—H21	0.9300
Zn2—O7	2.016 (5)	C22—C23	1.397 (9)
Zn2—N5	2.138 (5)	C22—H22	0.9300
Zn2—N6	2.111 (5)	C23—C30	1.405 (8)
Zn2—N7	2.094 (5)	C23—C24	1.427 (9)
Zn2—N8	2.158 (5)	C24—C25	1.335 (9)
S1—O3	1.407 (6)	C24—H24	0.9300
S1—O4	1.410 (5)	C25—C26	1.426 (9)
S1—O5	1.456 (6)	C25—H25	0.9300
S1—C4	1.778 (6)	C26—C31	1.397 (8)
S2—O8	1.354 (8)	C26—C27	1.419 (9)
S2—O9	1.391 (7)	C27—C28	1.351 (10)
S2—O10	1.394 (7)	C27—H27	0.9300
S2—C59	1.777 (7)	C28—C29	1.380 (9)
N1—C8	1.317 (8)	C28—H28	0.9300
N1—C18	1.343 (8)	C29—H29	0.9300
N2—C17	1.296 (8)	C30—C31	1.444 (8)
N2—C19	1.376 (8)	C32—C33	1.397 (9)
N3—C20	1.322 (7)	C32—H32	0.9300
N3—C30	1.365 (7)	C33—C34	1.340 (10)
N4—C29	1.335 (7)	C33—H33	0.9300
N4—C31	1.347 (7)	C34—C35	1.399 (9)
N5—C32	1.326 (8)	C34—H34	0.9300
N5—C42	1.363 (7)	C35—C42	1.384 (8)
N6—C41	1.317 (7)	C35—C36	1.440 (9)
N6—C43	1.351 (7)	C36—C37	1.340 (10)
N7—C44	1.324 (8)	C36—H36	0.9300
N7—C54	1.369 (8)	C37—C38	1.432 (9)
N8—C53	1.328 (8)	C37—H37	0.9300
N8—C55	1.356 (8)	C38—C39	1.392 (9)
O1—C1	1.256 (7)	C38—C43	1.395 (8)
O2—C1	1.272 (7)	C39—C40	1.359 (10)
O6—C56	1.250 (8)	C39—H39	0.9300
O7—C56	1.246 (8)	C40—C41	1.378 (9)
O1W—H1A	0.85 (4)	C40—H40	0.9300
O1W—H1B	0.85 (6)	C41—H41	0.9300
O2W—H2A	0.85 (7)	C42—C43	1.440 (8)
O2W—H2B	0.86 (6)	C44—C45	1.396 (11)
O3W—O6W	3.02 (3)	C44—H44	0.9300
O3W—H3A	0.85 (8)	C45—C46	1.355 (12)
O3W—H3B	0.85 (3)	C45—H45	0.9300
C1—C2	1.479 (9)	C46—C47	1.411 (12)
C2—C3	1.381 (8)	C46—H46	0.9300
C2—C7	1.397 (8)	C47—C54	1.389 (9)
C3—C4	1.394 (9)	C47—C48	1.403 (11)
C3—H3	0.9300	C48—C49	1.356 (11)
C4—C5	1.383 (9)	C48—H48	0.9300
C5—C6	1.370 (9)	C49—C50	1.438 (10)
C5—H5	0.9300	C49—H49	0.9300
C6—C7	1.368 (9)	C50—C55	1.397 (9)
C6—H6	0.9300	C50—C51	1.400 (10)
C7—H7	0.9300	C51—C52	1.355 (10)
C8—C9	1.397 (9)	C51—H51	0.9300
C8—H8	0.9300	C52—C53	1.379 (9)
C9—C10	1.354 (10)	C52—H52	0.9300
C9—H9	0.9300	C53—H53	0.9300
C10—C11	1.407 (10)	C54—C55	1.430 (9)
C10—H10	0.9300	C56—C57	1.510 (9)
C11—C18	1.406 (8)	C57—C58	1.369 (8)
C11—C12	1.423 (10)	C57—C62	1.398 (9)
C12—C13	1.335 (10)	C58—C59	1.374 (9)
C12—H12	0.9300	C58—H58	0.9300
C13—C14	1.424 (10)	C59—C60	1.400 (9)
C13—H13	0.9300	C60—C61	1.368 (9)
C14—C19	1.394 (9)	C60—H60	0.9300
C14—C15	1.402 (10)	C61—C62	1.376 (9)
C15—C16	1.330 (11)	C61—H61	0.9300
C15—H15	0.9300	C62—H62	0.9300
C16—C17	1.401 (10)

O1—Zn1—N4	95.05 (18)	C14—C19—C18	120.5 (6)
O1—Zn1—N2	154.48 (19)	N3—C20—C21	123.2 (7)
N4—Zn1—N2	109.3 (2)	N3—C20—H20	118.4
O1—Zn1—N1	91.35 (19)	C21—C20—H20	118.4
N4—Zn1—N1	96.66 (19)	C22—C21—C20	118.2 (6)
N2—Zn1—N1	78.7 (2)	C22—C21—H21	120.9
O1—Zn1—N3	97.84 (18)	C20—C21—H21	120.9
N4—Zn1—N3	78.55 (19)	C21—C22—C23	120.8 (6)
N2—Zn1—N3	94.46 (19)	C21—C22—H22	119.6
N1—Zn1—N3	169.9 (2)	C23—C22—H22	119.6
O1—Zn1—O2	59.85 (16)	C22—C23—C30	116.7 (6)
N4—Zn1—O2	151.00 (18)	C22—C23—C24	124.1 (6)
N2—Zn1—O2	98.02 (19)	C30—C23—C24	119.1 (6)
N1—Zn1—O2	98.12 (18)	C25—C24—C23	121.4 (6)
N3—Zn1—O2	90.06 (17)	C25—C24—H24	119.3
O7—Zn2—N7	147.3 (2)	C23—C24—H24	119.3
O7—Zn2—N6	100.34 (19)	C24—C25—C26	121.0 (6)
N7—Zn2—N6	111.2 (2)	C24—C25—H25	119.5
O7—Zn2—N5	97.5 (2)	C26—C25—H25	119.5
N7—Zn2—N5	96.8 (2)	C31—C26—C27	116.0 (6)
N6—Zn2—N5	78.93 (19)	C31—C26—C25	120.0 (6)
O7—Zn2—N8	90.9 (2)	C27—C26—C25	124.0 (6)
N7—Zn2—N8	78.3 (2)	C28—C27—C26	120.2 (7)
N6—Zn2—N8	94.90 (18)	C28—C27—H27	119.9
N5—Zn2—N8	170.3 (2)	C26—C27—H27	119.9
O7—Zn2—O6	57.32 (18)	C27—C28—C29	119.2 (6)
N7—Zn2—O6	94.1 (2)	C27—C28—H28	120.4
N6—Zn2—O6	152.57 (18)	C29—C28—H28	120.4
N5—Zn2—O6	87.96 (18)	N4—C29—C28	123.5 (6)
N8—Zn2—O6	100.68 (18)	N4—C29—H29	118.2
O3—S1—O4	116.8 (4)	C28—C29—H29	118.2
O3—S1—O5	110.7 (5)	N3—C30—C23	122.7 (6)
O4—S1—O5	111.1 (4)	N3—C30—C31	117.7 (5)
O3—S1—C4	106.0 (3)	C23—C30—C31	119.6 (6)
O4—S1—C4	106.0 (3)	N4—C31—C26	124.0 (6)
O5—S1—C4	105.2 (3)	N4—C31—C30	117.1 (5)
O8—S2—O9	113.7 (7)	C26—C31—C30	118.9 (6)
O8—S2—O10	114.8 (8)	N5—C32—C33	122.1 (6)
O9—S2—O10	108.5 (6)	N5—C32—H32	119.0
O8—S2—C59	106.5 (4)	C33—C32—H32	119.0
O9—S2—C59	107.0 (4)	C34—C33—C32	119.4 (7)
O10—S2—C59	105.8 (4)	C34—C33—H33	120.3
C8—N1—C18	118.4 (6)	C32—C33—H33	120.3
C8—N1—Zn1	128.7 (5)	C33—C34—C35	120.6 (7)
C18—N1—Zn1	112.9 (4)	C33—C34—H34	119.7
C17—N2—C19	117.2 (6)	C35—C34—H34	119.7
C17—N2—Zn1	129.8 (5)	C42—C35—C34	117.0 (6)
C19—N2—Zn1	113.0 (4)	C42—C35—C36	119.3 (6)
C20—N3—C30	118.3 (5)	C34—C35—C36	123.7 (6)
C20—N3—Zn1	129.4 (4)	C37—C36—C35	120.8 (6)
C30—N3—Zn1	112.3 (4)	C37—C36—H36	119.6
C29—N4—C31	117.1 (5)	C35—C36—H36	119.6
C29—N4—Zn1	128.6 (4)	C36—C37—C38	121.2 (6)
C31—N4—Zn1	114.2 (4)	C36—C37—H37	119.4
C32—N5—C42	118.2 (5)	C38—C37—H37	119.4
C32—N5—Zn2	129.4 (4)	C39—C38—C43	117.5 (6)
C42—N5—Zn2	112.4 (4)	C39—C38—C37	123.1 (6)
C41—N6—C43	118.4 (5)	C43—C38—C37	119.3 (6)
C41—N6—Zn2	128.3 (4)	C40—C39—C38	119.2 (6)
C43—N6—Zn2	113.2 (4)	C40—C39—H39	120.4
C44—N7—C54	118.8 (6)	C38—C39—H39	120.4
C44—N7—Zn2	127.1 (5)	C39—C40—C41	119.8 (7)
C54—N7—Zn2	114.1 (4)	C39—C40—H40	120.1
C53—N8—C55	117.4 (6)	C41—C40—H40	120.1
C53—N8—Zn2	129.9 (5)	N6—C41—C40	122.6 (6)
C55—N8—Zn2	112.6 (4)	N6—C41—H41	118.7
C1—O1—Zn1	94.3 (4)	C40—C41—H41	118.7
C1—O2—Zn1	86.4 (4)	N5—C42—C35	122.7 (6)
C56—O6—Zn2	79.9 (4)	N5—C42—C43	117.3 (5)
C56—O7—Zn2	100.7 (4)	C35—C42—C43	120.0 (6)
H1A—O1W—H1B	109 (6)	N6—C43—C38	122.4 (6)
H2A—O2W—H2B	110 (7)	N6—C43—C42	118.1 (5)
O6W—O3W—H3A	123 (6)	C38—C43—C42	119.4 (6)
O6W—O3W—H3B	110 (6)	N7—C44—C45	122.0 (8)
H3A—O3W—H3B	110 (7)	N7—C44—H44	119.0
O1—C1—O2	119.3 (6)	C45—C44—H44	119.0
O1—C1—C2	119.9 (6)	C46—C45—C44	119.5 (8)
O2—C1—C2	120.7 (6)	C46—C45—H45	120.2
O1—C1—Zn1	55.9 (3)	C44—C45—H45	120.2
O2—C1—Zn1	63.4 (4)	C45—C46—C47	120.2 (8)
C2—C1—Zn1	175.8 (5)	C45—C46—H46	119.9
C3—C2—C7	119.0 (6)	C47—C46—H46	119.9
C3—C2—C1	121.9 (6)	C54—C47—C48	119.9 (8)
C7—C2—C1	119.1 (6)	C54—C47—C46	116.9 (8)
C2—C3—C4	121.0 (6)	C48—C47—C46	123.2 (8)
C2—C3—H3	119.5	C49—C48—C47	121.0 (8)
C4—C3—H3	119.5	C49—C48—H48	119.5
C5—C4—C3	118.7 (6)	C47—C48—H48	119.5
C5—C4—S1	121.0 (5)	C48—C49—C50	120.9 (7)
C3—C4—S1	120.3 (5)	C48—C49—H49	119.5
C6—C5—C4	120.5 (7)	C50—C49—H49	119.5
C6—C5—H5	119.7	C55—C50—C51	116.7 (7)
C4—C5—H5	119.7	C55—C50—C49	118.5 (7)
C7—C6—C5	120.9 (7)	C51—C50—C49	124.9 (7)
C7—C6—H6	119.6	C52—C51—C50	120.8 (7)
C5—C6—H6	119.6	C52—C51—H51	119.6
C6—C7—C2	119.9 (6)	C50—C51—H51	119.6
C6—C7—H7	120.0	C51—C52—C53	118.3 (7)
C2—C7—H7	120.0	C51—C52—H52	120.9
N1—C8—C9	122.8 (7)	C53—C52—H52	120.9
N1—C8—H8	118.6	N8—C53—C52	123.9 (7)
C9—C8—H8	118.6	N8—C53—H53	118.0
C10—C9—C8	119.3 (7)	C52—C53—H53	118.0
C10—C9—H9	120.4	N7—C54—C47	122.5 (7)
C8—C9—H9	120.4	N7—C54—C55	117.6 (6)
C9—C10—C11	119.6 (6)	C47—C54—C55	119.9 (7)
C9—C10—H10	120.2	N8—C55—C50	122.9 (6)
C11—C10—H10	120.2	N8—C55—C54	117.3 (6)
C18—C11—C10	116.9 (6)	C50—C55—C54	119.8 (6)
C18—C11—C12	119.2 (7)	O7—C56—O6	122.0 (7)
C10—C11—C12	123.8 (7)	O7—C56—C57	119.3 (7)
C13—C12—C11	121.5 (7)	O6—C56—C57	118.6 (7)
C13—C12—H12	119.3	O7—C56—Zn2	50.7 (3)
C11—C12—H12	119.3	O6—C56—Zn2	71.3 (4)
C12—C13—C14	121.1 (7)	C57—C56—Zn2	170.0 (6)
C12—C13—H13	119.5	C58—C57—C62	120.2 (6)
C14—C13—H13	119.5	C58—C57—C56	122.6 (6)
C19—C14—C15	117.3 (7)	C62—C57—C56	117.2 (6)
C19—C14—C13	118.9 (7)	C57—C58—C59	121.2 (6)
C15—C14—C13	123.8 (7)	C57—C58—H58	119.4
C16—C15—C14	119.7 (8)	C59—C58—H58	119.4
C16—C15—H15	120.2	C58—C59—C60	118.5 (6)
C14—C15—H15	120.2	C58—C59—S2	121.7 (5)
C15—C16—C17	119.7 (8)	C60—C59—S2	119.8 (5)
C15—C16—H16	120.1	C61—C60—C59	120.4 (7)
C17—C16—H16	120.1	C61—C60—H60	119.8
N2—C17—C16	123.6 (8)	C59—C60—H60	119.8
N2—C17—H17	118.2	C60—C61—C62	120.9 (7)
C16—C17—H17	118.2	C60—C61—H61	119.6
N1—C18—C11	122.9 (6)	C62—C61—H61	119.6
N1—C18—C19	118.4 (6)	C61—C62—C57	118.8 (6)
C11—C18—C19	118.7 (6)	C61—C62—H62	120.6
N2—C19—C14	122.5 (6)	C57—C62—H62	120.6
N2—C19—C18	117.0 (6)

O1—Zn1—N1—C8	−25.4 (6)	C12—C11—C18—N1	175.9 (6)
N4—Zn1—N1—C8	69.8 (6)	C10—C11—C18—C19	178.4 (6)
N2—Zn1—N1—C8	178.3 (6)	C12—C11—C18—C19	−4.4 (10)
N3—Zn1—N1—C8	130.7 (11)	C17—N2—C19—C14	−1.6 (10)
O2—Zn1—N1—C8	−85.1 (6)	Zn1—N2—C19—C14	176.9 (5)
C1—Zn1—N1—C8	−54.8 (6)	C17—N2—C19—C18	179.2 (6)
O1—Zn1—N1—C18	155.4 (4)	Zn1—N2—C19—C18	−2.3 (7)
N4—Zn1—N1—C18	−109.3 (4)	C15—C14—C19—N2	1.7 (11)
N2—Zn1—N1—C18	−0.9 (4)	C13—C14—C19—N2	−178.9 (7)
N3—Zn1—N1—C18	−48.4 (13)	C15—C14—C19—C18	−179.2 (7)
O2—Zn1—N1—C18	95.7 (4)	C13—C14—C19—C18	0.3 (11)
C1—Zn1—N1—C18	126.0 (4)	N1—C18—C19—N2	1.6 (9)
O1—Zn1—N2—C17	111.4 (7)	C11—C18—C19—N2	−178.2 (6)
N4—Zn1—N2—C17	−86.8 (7)	N1—C18—C19—C14	−177.6 (6)
N1—Zn1—N2—C17	−180.0 (7)	C11—C18—C19—C14	2.6 (10)
N3—Zn1—N2—C17	−7.4 (7)	C30—N3—C20—C21	2.2 (10)
O2—Zn1—N2—C17	83.3 (7)	Zn1—N3—C20—C21	−176.5 (5)
C1—Zn1—N2—C17	91.2 (7)	N3—C20—C21—C22	−1.8 (11)
O1—Zn1—N2—C19	−66.9 (7)	C20—C21—C22—C23	0.1 (11)
N4—Zn1—N2—C19	94.9 (5)	C21—C22—C23—C30	1.0 (10)
N1—Zn1—N2—C19	1.7 (4)	C21—C22—C23—C24	−177.4 (7)
N3—Zn1—N2—C19	174.3 (4)	C22—C23—C24—C25	178.8 (7)
O2—Zn1—N2—C19	−95.0 (4)	C30—C23—C24—C25	0.5 (10)
C1—Zn1—N2—C19	−87.1 (5)	C23—C24—C25—C26	−0.4 (11)
O1—Zn1—N3—C20	−85.8 (6)	C24—C25—C26—C31	1.2 (10)
N4—Zn1—N3—C20	−179.4 (6)	C24—C25—C26—C27	−178.5 (7)
N2—Zn1—N3—C20	71.8 (6)	C31—C26—C27—C28	1.1 (10)
N1—Zn1—N3—C20	118.3 (11)	C25—C26—C27—C28	−179.3 (7)
O2—Zn1—N3—C20	−26.3 (6)	C26—C27—C28—C29	0.3 (11)
C1—Zn1—N3—C20	−56.2 (6)	C31—N4—C29—C28	0.5 (10)
O1—Zn1—N3—C30	95.4 (4)	Zn1—N4—C29—C28	−176.8 (5)
N4—Zn1—N3—C30	1.8 (4)	C27—C28—C29—N4	−1.2 (11)
N2—Zn1—N3—C30	−107.0 (4)	C20—N3—C30—C23	−0.9 (9)
N1—Zn1—N3—C30	−60.5 (13)	Zn1—N3—C30—C23	178.0 (5)
O2—Zn1—N3—C30	154.9 (4)	C20—N3—C30—C31	178.3 (6)
C1—Zn1—N3—C30	125.0 (4)	Zn1—N3—C30—C31	−2.8 (7)
O1—Zn1—N4—C29	79.8 (6)	C22—C23—C30—N3	−0.6 (9)
N2—Zn1—N4—C29	−92.4 (6)	C24—C23—C30—N3	177.9 (6)
N1—Zn1—N4—C29	−12.1 (6)	C22—C23—C30—C31	−179.8 (6)
N3—Zn1—N4—C29	176.8 (6)	C24—C23—C30—C31	−1.3 (9)
O2—Zn1—N4—C29	108.1 (6)	C29—N4—C31—C26	1.1 (9)
C1—Zn1—N4—C29	89.4 (6)	Zn1—N4—C31—C26	178.8 (5)
O1—Zn1—N4—C31	−97.6 (4)	C29—N4—C31—C30	−178.4 (5)
N2—Zn1—N4—C31	90.2 (4)	Zn1—N4—C31—C30	−0.7 (7)
N1—Zn1—N4—C31	170.5 (4)	C27—C26—C31—N4	−1.9 (9)
N3—Zn1—N4—C31	−0.6 (4)	C25—C26—C31—N4	178.4 (6)
O2—Zn1—N4—C31	−69.3 (6)	C27—C26—C31—C30	177.7 (6)
C1—Zn1—N4—C31	−87.9 (4)	C25—C26—C31—C30	−2.0 (9)
O7—Zn2—N5—C32	−79.9 (6)	N3—C30—C31—N4	2.4 (8)
N7—Zn2—N5—C32	70.7 (6)	C23—C30—C31—N4	−178.3 (5)
N6—Zn2—N5—C32	−179.0 (6)	N3—C30—C31—C26	−177.2 (5)
O6—Zn2—N5—C32	−23.2 (6)	C23—C30—C31—C26	2.1 (9)
C56—Zn2—N5—C32	−51.4 (6)	C42—N5—C32—C33	1.6 (11)
O7—Zn2—N5—C42	97.3 (4)	Zn2—N5—C32—C33	178.6 (6)
N7—Zn2—N5—C42	−112.2 (4)	N5—C32—C33—C34	−0.1 (13)
N6—Zn2—N5—C42	−1.9 (4)	C32—C33—C34—C35	−1.6 (13)
O6—Zn2—N5—C42	153.9 (4)	C33—C34—C35—C42	1.6 (11)
C56—Zn2—N5—C42	125.7 (5)	C33—C34—C35—C36	−176.2 (8)
O7—Zn2—N6—C41	81.9 (5)	C42—C35—C36—C37	2.0 (11)
N7—Zn2—N6—C41	−89.3 (6)	C34—C35—C36—C37	179.9 (8)
N5—Zn2—N6—C41	177.6 (6)	C35—C36—C37—C38	−0.1 (12)
N8—Zn2—N6—C41	−9.9 (5)	C36—C37—C38—C39	−177.5 (7)
O6—Zn2—N6—C41	114.8 (6)	C36—C37—C38—C43	−0.9 (11)
C56—Zn2—N6—C41	91.7 (6)	C43—C38—C39—C40	1.8 (11)
O7—Zn2—N6—C43	−94.0 (4)	C37—C38—C39—C40	178.5 (7)
N7—Zn2—N6—C43	94.8 (4)	C38—C39—C40—C41	−1.1 (11)
N5—Zn2—N6—C43	1.7 (4)	C43—N6—C41—C40	0.0 (10)
N8—Zn2—N6—C43	174.2 (4)	Zn2—N6—C41—C40	−175.8 (5)
O6—Zn2—N6—C43	−61.1 (6)	C39—C40—C41—N6	0.2 (11)
C56—Zn2—N6—C43	−84.2 (5)	C32—N5—C42—C35	−1.5 (10)
O7—Zn2—N7—C44	103.4 (7)	Zn2—N5—C42—C35	−179.0 (5)
N6—Zn2—N7—C44	−92.9 (6)	C32—N5—C42—C43	179.2 (6)
N5—Zn2—N7—C44	−12.1 (6)	Zn2—N5—C42—C43	1.7 (7)
N8—Zn2—N7—C44	176.4 (6)	C34—C35—C42—N5	0.0 (10)
O6—Zn2—N7—C44	76.3 (6)	C36—C35—C42—N5	177.9 (6)
C56—Zn2—N7—C44	86.3 (6)	C34—C35—C42—C43	179.2 (6)
O7—Zn2—N7—C54	−74.7 (6)	C36—C35—C42—C43	−2.9 (10)
N6—Zn2—N7—C54	89.0 (5)	C41—N6—C43—C38	0.8 (9)
N5—Zn2—N7—C54	169.8 (5)	Zn2—N6—C43—C38	177.2 (5)
N8—Zn2—N7—C54	−1.7 (4)	C41—N6—C43—C42	−177.7 (5)
O6—Zn2—N7—C54	−101.8 (5)	Zn2—N6—C43—C42	−1.4 (7)
C56—Zn2—N7—C54	−91.9 (5)	C39—C38—C43—N6	−1.7 (10)
O7—Zn2—N8—C53	−32.2 (6)	C37—C38—C43—N6	−178.5 (6)
N7—Zn2—N8—C53	178.8 (6)	C39—C38—C43—C42	176.8 (6)
N6—Zn2—N8—C53	68.2 (6)	C37—C38—C43—C42	0.0 (9)
O6—Zn2—N8—C53	−89.1 (6)	N5—C42—C43—N6	−0.3 (8)
C56—Zn2—N8—C53	−60.4 (6)	C35—C42—C43—N6	−179.5 (6)
O7—Zn2—N8—C55	152.5 (4)	N5—C42—C43—C38	−178.9 (6)
N7—Zn2—N8—C55	3.6 (4)	C35—C42—C43—C38	1.9 (9)
N6—Zn2—N8—C55	−107.1 (4)	C54—N7—C44—C45	−1.3 (11)
O6—Zn2—N8—C55	95.6 (4)	Zn2—N7—C44—C45	−179.3 (6)
C56—Zn2—N8—C55	124.3 (4)	N7—C44—C45—C46	0.1 (14)
N4—Zn1—O1—C1	163.6 (4)	C44—C45—C46—C47	−0.6 (14)
N2—Zn1—O1—C1	−33.6 (6)	C45—C46—C47—C54	2.2 (12)
N1—Zn1—O1—C1	−99.6 (4)	C45—C46—C47—C48	−179.4 (8)
N3—Zn1—O1—C1	84.5 (4)	C54—C47—C48—C49	−0.2 (12)
O2—Zn1—O1—C1	−0.9 (3)	C46—C47—C48—C49	−178.6 (8)
O1—Zn1—O2—C1	0.9 (3)	C47—C48—C49—C50	0.7 (13)
N4—Zn1—O2—C1	−32.2 (5)	C48—C49—C50—C55	−0.7 (11)
N2—Zn1—O2—C1	167.4 (3)	C48—C49—C50—C51	−179.8 (8)
N1—Zn1—O2—C1	87.8 (4)	C55—C50—C51—C52	3.1 (11)
N3—Zn1—O2—C1	−98.1 (4)	C49—C50—C51—C52	−177.8 (7)
O7—Zn2—O6—C56	−0.9 (4)	C50—C51—C52—C53	−2.4 (12)
N7—Zn2—O6—C56	162.1 (4)	C55—N8—C53—C52	−0.1 (10)
N6—Zn2—O6—C56	−40.3 (6)	Zn2—N8—C53—C52	−175.2 (5)
N5—Zn2—O6—C56	−101.2 (4)	C51—C52—C53—N8	0.9 (12)
N8—Zn2—O6—C56	83.2 (4)	C44—N7—C54—C47	3.1 (10)
N7—Zn2—O7—C56	−31.8 (6)	Zn2—N7—C54—C47	−178.6 (5)
N6—Zn2—O7—C56	163.6 (4)	C44—N7—C54—C55	−178.5 (6)
N5—Zn2—O7—C56	83.6 (4)	Zn2—N7—C54—C55	−0.3 (7)
N8—Zn2—O7—C56	−101.2 (4)	C48—C47—C54—N7	178.0 (7)
O6—Zn2—O7—C56	0.9 (4)	C46—C47—C54—N7	−3.5 (11)
Zn1—O1—C1—O2	1.7 (6)	C48—C47—C54—C55	−0.3 (10)
Zn1—O1—C1—C2	−178.8 (5)	C46—C47—C54—C55	178.2 (7)
Zn1—O2—C1—O1	−1.5 (5)	C53—N8—C55—C50	1.0 (9)
Zn1—O2—C1—C2	178.9 (5)	Zn2—N8—C55—C50	176.9 (5)
N4—Zn1—C1—O1	−19.6 (4)	C53—N8—C55—C54	179.2 (6)
N2—Zn1—C1—O1	162.6 (3)	Zn2—N8—C55—C54	−4.9 (7)
N1—Zn1—C1—O1	82.3 (4)	C51—C50—C55—N8	−2.4 (10)
N3—Zn1—C1—O1	−98.6 (4)	C49—C50—C55—N8	178.4 (6)
O2—Zn1—C1—O1	178.4 (6)	C51—C50—C55—C54	179.4 (6)
O1—Zn1—C1—O2	−178.4 (6)	C49—C50—C55—C54	0.2 (10)
N4—Zn1—C1—O2	162.0 (3)	N7—C54—C55—N8	3.6 (9)
N2—Zn1—C1—O2	−15.8 (4)	C47—C54—C55—N8	−178.0 (6)
N1—Zn1—C1—O2	−96.0 (3)	N7—C54—C55—C50	−178.1 (6)
N3—Zn1—C1—O2	83.0 (3)	C47—C54—C55—C50	0.3 (10)
O1—C1—C2—C3	178.2 (5)	Zn2—O7—C56—O6	−1.8 (7)
O2—C1—C2—C3	−2.3 (9)	Zn2—O7—C56—C57	178.3 (4)
O1—C1—C2—C7	−0.7 (9)	Zn2—O6—C56—O7	1.4 (6)
O2—C1—C2—C7	178.9 (5)	Zn2—O6—C56—C57	−178.6 (5)
C7—C2—C3—C4	−1.2 (9)	N7—Zn2—C56—O7	160.5 (4)
C1—C2—C3—C4	180.0 (5)	N6—Zn2—C56—O7	−20.5 (5)
C2—C3—C4—C5	0.2 (9)	N5—Zn2—C56—O7	−99.2 (4)
C2—C3—C4—S1	−178.6 (4)	N8—Zn2—C56—O7	80.5 (4)
O3—S1—C4—C5	22.2 (7)	O6—Zn2—C56—O7	−178.4 (6)
O4—S1—C4—C5	−102.6 (6)	O7—Zn2—C56—O6	178.4 (6)
O5—S1—C4—C5	139.6 (6)	N7—Zn2—C56—O6	−21.0 (4)
O3—S1—C4—C3	−159.0 (6)	N6—Zn2—C56—O6	157.9 (3)
O4—S1—C4—C3	76.1 (6)	N5—Zn2—C56—O6	79.2 (4)
O5—S1—C4—C3	−41.6 (6)	N8—Zn2—C56—O6	−101.1 (4)
C3—C4—C5—C6	1.1 (10)	O7—Zn2—C56—C57	−8 (2)
S1—C4—C5—C6	179.9 (5)	N7—Zn2—C56—C57	152 (2)
C4—C5—C6—C7	−1.4 (11)	N6—Zn2—C56—C57	−29 (2)
C5—C6—C7—C2	0.3 (10)	N5—Zn2—C56—C57	−108 (2)
C3—C2—C7—C6	0.9 (9)	N8—Zn2—C56—C57	72 (2)
C1—C2—C7—C6	179.8 (6)	O6—Zn2—C56—C57	173 (3)
C18—N1—C8—C9	1.4 (10)	O7—C56—C57—C58	178.1 (6)
Zn1—N1—C8—C9	−177.7 (5)	O6—C56—C57—C58	−1.8 (9)
N1—C8—C9—C10	−2.4 (11)	Zn2—C56—C57—C58	−174 (2)
C8—C9—C10—C11	1.5 (11)	O7—C56—C57—C62	−3.9 (8)
C9—C10—C11—C18	0.3 (10)	O6—C56—C57—C62	176.2 (6)
C9—C10—C11—C12	−176.8 (7)	Zn2—C56—C57—C62	4 (3)
C18—C11—C12—C13	3.3 (12)	C62—C57—C58—C59	1.4 (9)
C10—C11—C12—C13	−179.7 (8)	C56—C57—C58—C59	179.3 (5)
C11—C12—C13—C14	−0.3 (13)	C57—C58—C59—C60	−2.0 (9)
C12—C13—C14—C19	−1.5 (12)	C57—C58—C59—S2	179.3 (5)
C12—C13—C14—C15	178.0 (8)	O8—S2—C59—C58	104.3 (9)
C19—C14—C15—C16	−0.4 (13)	O9—S2—C59—C58	−17.6 (8)
C13—C14—C15—C16	−179.8 (9)	O10—S2—C59—C58	−133.1 (7)
C14—C15—C16—C17	−0.8 (15)	O8—S2—C59—C60	−74.4 (9)
C19—N2—C17—C16	0.4 (12)	O9—S2—C59—C60	163.7 (7)
Zn1—N2—C17—C16	−177.8 (6)	O10—S2—C59—C60	48.2 (8)
C15—C16—C17—N2	0.8 (15)	C58—C59—C60—C61	1.7 (10)
C8—N1—C18—C11	0.4 (9)	S2—C59—C60—C61	−179.6 (6)
Zn1—N1—C18—C11	179.7 (5)	C59—C60—C61—C62	−0.7 (11)
C8—N1—C18—C19	−179.3 (6)	C60—C61—C62—C57	0.1 (11)
Zn1—N1—C18—C19	0.0 (7)	C58—C57—C62—C61	−0.4 (9)
C10—C11—C18—N1	−1.3 (10)	C56—C57—C62—C61	−178.5 (6)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1A···O2	0.85 (3)	1.99 (4)	2.786 (7)	155 (7)
O1W—H1B···O5ⁱ	0.85 (6)	2.03 (6)	2.875 (9)	173 (8)
O2W—H2A···O6ⁱⁱ	0.85 (7)	2.17 (6)	2.856 (9)	137 (8)
O2W—H2B···O10ⁱⁱⁱ	0.86 (6)	2.67 (6)	3.373 (15)	141 (8)
O3W—H3B···O8^iv	0.85 (3)	2.94 (9)	3.05 (2)	89 (7)

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

Subscribe to Acta Crystallographica Section E: Crystallographic Communications

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.

E-mail address*
Repeat e-mail address* (for error checking)

Format*	PDF (US $40)
	HTML (US $40)
	PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number (non-UK EC countries only)
Country*

Terms and conditions of use
Contact us

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Search IUCr Journals		doi		Advanced search
Author		volume	page