Bis(1H-benzotriazole-κN³)­bis­(iso­thio­cyanato-κN)­zinc(II) 1H-benzotriazole hemisolvate

In the asymmetric unit of the title complex, [Zn(NCS)₂(C₆H₅N₃)₂]·0.5C₆H₅N₃, there are two independent Zn^II atoms, which are four-coordinated in a distorted tetrahedral coordination environment defined by four N atoms from two monodentate 1H-benzotriazole ligands and two terminal iso­thio­cyanate ligands.

Key indicators

• Single-crystal X-ray study
• T = 193 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.049
• wR factor = 0.103
• Data-to-parameter ratio = 17.7

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT231_ALERT_4_B Hirshfeld Test (Solvent)   C31    -   C32     ..       9.21 su

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
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S1     -   C25     ..       6.15 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S2     -   C26     ..       5.84 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S4     -   C28     ..       6.60 su
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1
              C14 H10 N8 S2 Zn

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

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

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Computing details

Data collection: CrystalClear (Rigaku, 2000); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.

Bis(1H-benzotriazole-κN³)bis(isothiocyanato-κN)zinc(II) 1H-benzotriazole hemisolvate

Crystal data

[Zn(NCS)2(C6H5N3)2]·0.5C6H5N3	F(000) = 1944
Mr = 479.35	Dx = 1.543 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 13892 reflections
a = 14.9344 (12) Å	θ = 3.0–27.5°
b = 9.2160 (6) Å	µ = 1.42 mm^−1
c = 30.256 (3) Å	T = 193 K
β = 97.811 (2)°	Block, colourless
V = 4125.7 (6) Å^3	0.32 × 0.29 × 0.15 mm
Z = 8

Data collection

Rigaku Mercury CCD diffractometer	9425 independent reflections
Radiation source: fine-focus sealed tube	7842 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.061
ω scans	θmax = 27.5°, θmin = 3.0°
Absorption correction: multi-scan (North et al., 1968)	h = −17→19
Tmin = 0.650, Tmax = 0.811	k = −11→10
43832 measured reflections	l = −39→39

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)] = 0.049	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.103	H-atom parameters constrained
S = 1.09	w = 1/[σ^2(Fo^2) + (0.032P)^2 + 3.694P] where P = (Fo^2 + 2Fc^2)/3
9425 reflections	(Δ/σ)max = 0.001
533 parameters	Δρmax = 0.41 e Å^−3
0 restraints	Δρmin = −0.40 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
Zn1	1.13107 (2)	0.83130 (4)	0.095127 (10)	0.03281 (9)
Zn2	0.57922 (2)	0.92689 (4)	0.118682 (11)	0.03531 (10)
S1	1.14990 (7)	0.89266 (11)	−0.05468 (3)	0.0534 (2)
S2	0.98345 (5)	1.20466 (8)	0.16221 (2)	0.03967 (18)
S3	0.31371 (6)	1.20558 (10)	0.10892 (3)	0.0511 (2)
S4	0.54357 (6)	0.43095 (8)	0.14606 (3)	0.0465 (2)
N1	1.23762 (15)	0.7326 (2)	0.13096 (7)	0.0312 (5)
N2	1.26607 (16)	0.6096 (3)	0.11554 (8)	0.0366 (6)
N3	1.33604 (16)	0.5651 (3)	0.14408 (8)	0.0354 (5)
H3B	1.3665	0.4849	0.1408	0.042*
N4	1.03837 (15)	0.6728 (2)	0.08092 (8)	0.0328 (5)
N5	1.03878 (17)	0.5531 (3)	0.10459 (8)	0.0391 (6)
N6	0.97431 (17)	0.4679 (3)	0.08409 (9)	0.0417 (6)
H6A	0.9618	0.3812	0.0938	0.050*
N7	0.67410 (16)	0.9998 (3)	0.16657 (8)	0.0346 (5)
N8	0.70957 (18)	1.1279 (3)	0.16020 (9)	0.0434 (6)
N9	0.76733 (18)	1.1584 (3)	0.19593 (9)	0.0464 (7)
H9B	0.7998	1.2384	0.1992	0.056*
N10	0.60946 (16)	0.9704 (3)	0.05708 (8)	0.0369 (5)
N11	0.63258 (17)	0.8681 (3)	0.03068 (8)	0.0400 (6)
N12	0.64127 (17)	0.9309 (3)	−0.00824 (8)	0.0402 (6)
H12A	0.6565	0.8840	−0.0314	0.048*
N13	1.15838 (16)	0.8949 (3)	0.03737 (8)	0.0381 (6)
N14	1.08626 (17)	0.9881 (3)	0.12905 (9)	0.0418 (6)
N15	0.47116 (18)	1.0430 (3)	0.12436 (9)	0.0448 (6)
N16	0.56094 (18)	0.7233 (3)	0.12683 (9)	0.0457 (6)
N17	0.84738 (19)	0.4297 (3)	0.20433 (9)	0.0470 (7)
N18	0.9002 (2)	0.4596 (3)	0.24094 (9)	0.0521 (7)
N19	0.93072 (18)	0.5945 (3)	0.23756 (9)	0.0464 (7)
H19A	0.9683	0.6381	0.2583	0.056*
C1	1.29138 (18)	0.7669 (3)	0.17030 (9)	0.0297 (6)
C2	1.2873 (2)	0.8838 (3)	0.19975 (10)	0.0412 (7)
H2A	1.2435	0.9587	0.1941	0.049*
C3	1.3505 (2)	0.8829 (4)	0.23707 (11)	0.0492 (8)
H3A	1.3505	0.9597	0.2580	0.059*
C4	1.4157 (2)	0.7714 (4)	0.24541 (10)	0.0484 (8)
H4A	1.4583	0.7761	0.2717	0.058*
C5	1.4196 (2)	0.6577 (4)	0.21706 (10)	0.0414 (7)
H5A	1.4633	0.5828	0.2228	0.050*
C6	1.35517 (18)	0.6582 (3)	0.17896 (9)	0.0305 (6)
C7	0.97184 (18)	0.6633 (3)	0.04447 (9)	0.0308 (6)
C8	0.9443 (2)	0.7621 (3)	0.01003 (10)	0.0387 (7)
H8A	0.9725	0.8539	0.0084	0.046*
C9	0.8745 (2)	0.7184 (4)	−0.02115 (11)	0.0469 (8)
H9A	0.8542	0.7814	−0.0453	0.056*
C10	0.8320 (2)	0.5835 (4)	−0.01855 (12)	0.0505 (8)
H10A	0.7835	0.5584	−0.0409	0.061*
C11	0.8580 (2)	0.4872 (3)	0.01485 (12)	0.0481 (8)
H11A	0.8287	0.3962	0.0165	0.058*
C12	0.92991 (19)	0.5295 (3)	0.04660 (10)	0.0349 (6)
C13	0.70992 (19)	0.9487 (3)	0.20802 (9)	0.0332 (6)
C14	0.6934 (2)	0.8211 (3)	0.23079 (11)	0.0461 (8)
H14A	0.6518	0.7497	0.2180	0.055*
C15	0.7410 (3)	0.8055 (4)	0.27251 (11)	0.0594 (10)
H15A	0.7310	0.7217	0.2895	0.071*
C16	0.8042 (3)	0.9094 (4)	0.29110 (11)	0.0597 (10)
H16A	0.8366	0.8920	0.3198	0.072*
C17	0.8204 (2)	1.0330 (4)	0.26958 (11)	0.0515 (9)
H17A	0.8628	1.1031	0.2824	0.062*
C18	0.77074 (19)	1.0518 (3)	0.22696 (10)	0.0369 (7)
C19	0.60335 (19)	1.1011 (3)	0.03494 (9)	0.0358 (6)
C20	0.5847 (2)	1.2409 (4)	0.04882 (11)	0.0495 (8)
H20A	0.5715	1.2598	0.0781	0.059*
C21	0.5863 (3)	1.3487 (4)	0.01837 (12)	0.0538 (9)
H21A	0.5741	1.4454	0.0267	0.065*
C22	0.6055 (2)	1.3221 (4)	−0.02524 (11)	0.0493 (8)
H22A	0.6049	1.4010	−0.0455	0.059*
C23	0.6247 (2)	1.1869 (4)	−0.03928 (10)	0.0426 (7)
H23A	0.6379	1.1690	−0.0686	0.051*
C24	0.62389 (18)	1.0756 (3)	−0.00792 (9)	0.0350 (6)
C25	1.15465 (19)	0.8946 (3)	−0.00096 (10)	0.0354 (6)
C26	1.04383 (19)	1.0780 (3)	0.14242 (9)	0.0335 (6)
C27	0.4063 (2)	1.1116 (3)	0.11871 (9)	0.0350 (6)
C28	0.55398 (19)	0.6010 (3)	0.13480 (9)	0.0343 (6)
C29	0.84223 (19)	0.5487 (3)	0.17679 (10)	0.0367 (7)
C30	0.7941 (2)	0.5739 (5)	0.13454 (11)	0.0582 (10)
H30A	0.7558	0.5029	0.1191	0.070*
C31	0.8067 (3)	0.7127 (6)	0.11659 (12)	0.0708 (13)
H31A	0.7752	0.7369	0.0881	0.085*
C32	0.8634 (3)	0.8142 (5)	0.13933 (15)	0.0663 (11)
H32A	0.8707	0.9049	0.1253	0.080*
C33	0.9085 (3)	0.7916 (4)	0.17976 (13)	0.0564 (9)
H33A	0.9464	0.8636	0.1950	0.068*
C34	0.8966 (2)	0.6559 (3)	0.19824 (10)	0.0373 (7)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.03300 (18)	0.03588 (19)	0.02861 (17)	0.00427 (14)	0.00071 (13)	0.00110 (14)
Zn2	0.03570 (18)	0.03713 (19)	0.03346 (18)	0.00417 (14)	0.00599 (14)	0.00366 (14)
S1	0.0683 (6)	0.0597 (5)	0.0308 (4)	−0.0044 (5)	0.0018 (4)	0.0092 (4)
S2	0.0487 (4)	0.0366 (4)	0.0333 (4)	0.0108 (3)	0.0043 (3)	0.0015 (3)
S3	0.0395 (4)	0.0613 (5)	0.0499 (5)	0.0167 (4)	−0.0036 (4)	−0.0155 (4)
S4	0.0612 (5)	0.0334 (4)	0.0475 (5)	0.0093 (4)	0.0160 (4)	0.0010 (4)
N1	0.0334 (12)	0.0312 (12)	0.0279 (11)	0.0025 (10)	0.0006 (10)	−0.0013 (10)
N2	0.0382 (13)	0.0412 (14)	0.0292 (12)	0.0076 (11)	0.0000 (10)	−0.0053 (11)
N3	0.0381 (13)	0.0366 (13)	0.0302 (12)	0.0136 (11)	0.0003 (10)	−0.0040 (10)
N4	0.0330 (12)	0.0331 (12)	0.0320 (12)	0.0040 (10)	0.0036 (10)	0.0031 (10)
N5	0.0404 (14)	0.0404 (14)	0.0372 (13)	0.0028 (11)	0.0080 (11)	0.0115 (11)
N6	0.0414 (14)	0.0330 (13)	0.0517 (16)	0.0021 (11)	0.0095 (12)	0.0112 (12)
N7	0.0373 (13)	0.0306 (12)	0.0359 (13)	0.0017 (10)	0.0051 (10)	0.0046 (10)
N8	0.0515 (16)	0.0347 (13)	0.0456 (15)	−0.0029 (12)	0.0125 (13)	0.0068 (12)
N9	0.0497 (16)	0.0412 (15)	0.0507 (16)	−0.0126 (12)	0.0149 (13)	−0.0040 (13)
N10	0.0384 (13)	0.0421 (14)	0.0311 (12)	0.0032 (11)	0.0078 (10)	−0.0013 (11)
N11	0.0414 (14)	0.0424 (14)	0.0366 (13)	0.0029 (11)	0.0065 (11)	−0.0027 (12)
N12	0.0448 (14)	0.0467 (15)	0.0297 (13)	0.0037 (12)	0.0074 (11)	−0.0061 (11)
N13	0.0396 (14)	0.0424 (14)	0.0320 (13)	−0.0002 (11)	0.0034 (11)	0.0049 (11)
N14	0.0416 (14)	0.0426 (15)	0.0414 (14)	0.0045 (12)	0.0060 (12)	−0.0046 (12)
N15	0.0412 (15)	0.0505 (16)	0.0431 (15)	0.0093 (13)	0.0076 (12)	0.0026 (13)
N16	0.0463 (15)	0.0417 (16)	0.0491 (16)	−0.0002 (12)	0.0061 (13)	0.0005 (13)
N17	0.0550 (17)	0.0414 (15)	0.0463 (16)	−0.0120 (13)	0.0133 (13)	−0.0052 (13)
N18	0.0659 (19)	0.0499 (17)	0.0414 (15)	−0.0041 (15)	0.0104 (14)	0.0066 (13)
N19	0.0506 (16)	0.0534 (17)	0.0343 (14)	−0.0121 (13)	0.0024 (12)	−0.0083 (13)
C1	0.0309 (14)	0.0313 (14)	0.0272 (13)	−0.0025 (11)	0.0053 (11)	−0.0002 (11)
C2	0.0432 (17)	0.0354 (16)	0.0436 (17)	0.0051 (13)	0.0013 (14)	−0.0049 (14)
C3	0.053 (2)	0.0475 (19)	0.0444 (18)	0.0000 (16)	−0.0027 (15)	−0.0172 (16)
C4	0.0407 (17)	0.065 (2)	0.0356 (16)	0.0049 (16)	−0.0071 (14)	−0.0118 (16)
C5	0.0350 (15)	0.0543 (19)	0.0337 (15)	0.0087 (14)	−0.0001 (12)	−0.0022 (14)
C6	0.0315 (14)	0.0329 (14)	0.0270 (13)	0.0019 (11)	0.0036 (11)	−0.0014 (11)
C7	0.0294 (14)	0.0302 (14)	0.0325 (14)	0.0043 (11)	0.0034 (11)	−0.0027 (12)
C8	0.0367 (16)	0.0364 (16)	0.0414 (16)	0.0032 (13)	−0.0010 (13)	0.0049 (13)
C9	0.0450 (18)	0.0478 (19)	0.0436 (18)	0.0039 (15)	−0.0094 (15)	0.0046 (15)
C10	0.0448 (18)	0.049 (2)	0.054 (2)	−0.0005 (16)	−0.0071 (16)	−0.0106 (17)
C11	0.0439 (18)	0.0325 (16)	0.067 (2)	−0.0052 (14)	0.0044 (16)	−0.0116 (16)
C12	0.0348 (15)	0.0268 (14)	0.0439 (16)	0.0059 (12)	0.0080 (13)	−0.0008 (13)
C13	0.0349 (15)	0.0331 (15)	0.0324 (14)	0.0060 (12)	0.0075 (12)	0.0017 (12)
C14	0.062 (2)	0.0368 (17)	0.0406 (17)	0.0021 (15)	0.0089 (15)	0.0022 (14)
C15	0.094 (3)	0.047 (2)	0.0374 (18)	0.018 (2)	0.0078 (19)	0.0077 (16)
C16	0.070 (2)	0.071 (3)	0.0342 (17)	0.032 (2)	−0.0051 (17)	−0.0056 (18)
C17	0.0413 (18)	0.066 (2)	0.0460 (19)	0.0086 (16)	0.0013 (15)	−0.0166 (18)
C18	0.0328 (15)	0.0403 (16)	0.0388 (16)	0.0023 (13)	0.0088 (12)	−0.0063 (13)
C19	0.0342 (15)	0.0426 (17)	0.0303 (14)	0.0020 (13)	0.0032 (12)	0.0000 (13)
C20	0.065 (2)	0.0471 (19)	0.0389 (17)	0.0088 (17)	0.0140 (16)	−0.0036 (15)
C21	0.069 (2)	0.0404 (19)	0.054 (2)	0.0076 (17)	0.0131 (18)	0.0017 (16)
C22	0.052 (2)	0.050 (2)	0.0461 (19)	−0.0002 (16)	0.0049 (15)	0.0094 (16)
C23	0.0402 (17)	0.056 (2)	0.0322 (15)	−0.0004 (15)	0.0069 (13)	0.0021 (14)
C24	0.0297 (14)	0.0437 (17)	0.0313 (14)	0.0008 (12)	0.0031 (12)	−0.0011 (13)
C25	0.0321 (15)	0.0321 (15)	0.0406 (17)	0.0000 (12)	0.0003 (12)	0.0055 (13)
C26	0.0354 (15)	0.0350 (15)	0.0289 (14)	−0.0024 (13)	−0.0004 (12)	0.0037 (12)
C27	0.0357 (16)	0.0412 (16)	0.0280 (14)	−0.0007 (13)	0.0045 (12)	−0.0049 (12)
C28	0.0314 (14)	0.0434 (18)	0.0277 (14)	0.0054 (13)	0.0029 (11)	−0.0055 (13)
C29	0.0322 (15)	0.0457 (17)	0.0338 (15)	−0.0028 (13)	0.0098 (12)	−0.0021 (13)
C30	0.0365 (18)	0.098 (3)	0.0403 (18)	0.0078 (19)	0.0045 (14)	−0.013 (2)
C31	0.053 (2)	0.121 (4)	0.041 (2)	0.044 (3)	0.0140 (17)	0.027 (2)
C32	0.065 (3)	0.067 (3)	0.072 (3)	0.016 (2)	0.027 (2)	0.016 (2)
C33	0.065 (2)	0.044 (2)	0.067 (2)	−0.0032 (17)	0.030 (2)	0.0028 (18)
C34	0.0389 (16)	0.0371 (16)	0.0392 (16)	−0.0035 (13)	0.0171 (13)	−0.0048 (13)

Geometric parameters (Å, º)

Zn1—N13	1.938 (2)	C3—H3A	0.9500
Zn1—N14	1.943 (3)	C4—C5	1.360 (4)
Zn1—N1	2.016 (2)	C4—H4A	0.9500
Zn1—N4	2.018 (2)	C5—C6	1.398 (4)
Zn2—N16	1.917 (3)	C5—H5A	0.9500
Zn2—N15	1.963 (3)	C7—C12	1.389 (4)
Zn2—N7	2.000 (2)	C7—C8	1.402 (4)
Zn2—N10	2.017 (2)	C8—C9	1.368 (4)
S1—C25	1.617 (3)	C8—H8A	0.9500
S2—C26	1.638 (3)	C9—C10	1.403 (5)
S3—C27	1.624 (3)	C9—H9A	0.9500
S4—C28	1.616 (3)	C10—C11	1.361 (5)
N1—N2	1.318 (3)	C10—H10A	0.9500
N1—C1	1.379 (3)	C11—C12	1.396 (4)
N2—N3	1.327 (3)	C11—H11A	0.9500
N3—C6	1.360 (3)	C13—C18	1.384 (4)
N3—H3B	0.8800	C13—C14	1.402 (4)
N4—N5	1.315 (3)	C14—C15	1.369 (5)
N4—C7	1.383 (3)	C14—H14A	0.9500
N5—N6	1.329 (3)	C15—C16	1.407 (6)
N6—C12	1.358 (4)	C15—H15A	0.9500
N6—H6A	0.8800	C16—C17	1.350 (5)
N7—N8	1.319 (3)	C16—H16A	0.9500
N7—C13	1.378 (3)	C17—C18	1.408 (4)
N8—N9	1.318 (4)	C17—H17A	0.9500
N9—C18	1.355 (4)	C19—C24	1.393 (4)
N9—H9B	0.8800	C19—C20	1.395 (4)
N10—N11	1.312 (3)	C20—C21	1.358 (5)
N10—C19	1.375 (4)	C20—H20A	0.9500
N11—N12	1.334 (3)	C21—C22	1.409 (5)
N12—C24	1.359 (4)	C21—H21A	0.9500
N12—H12A	0.8800	C22—C23	1.360 (5)
N13—C25	1.153 (4)	C22—H22A	0.9500
N14—C26	1.149 (4)	C23—C24	1.398 (4)
N15—C27	1.150 (4)	C23—H23A	0.9500
N16—C28	1.160 (4)	C29—C34	1.384 (4)
N17—N18	1.299 (4)	C29—C30	1.398 (4)
N17—C29	1.373 (4)	C30—C31	1.412 (6)
N18—N19	1.333 (4)	C30—H30A	0.9500
N19—C34	1.353 (4)	C31—C32	1.381 (6)
N19—H19A	0.8800	C31—H31A	0.9500
C1—C6	1.383 (4)	C32—C33	1.330 (6)
C1—C2	1.405 (4)	C32—H32A	0.9500
C2—C3	1.370 (4)	C33—C34	1.391 (5)
C2—H2A	0.9500	C33—H33A	0.9500
C3—C4	1.415 (5)
N13—Zn1—N14	112.40 (11)	C7—C8—H8A	121.9
N13—Zn1—N1	111.95 (10)	C8—C9—C10	122.0 (3)
N14—Zn1—N1	110.77 (10)	C8—C9—H9A	119.0
N13—Zn1—N4	104.43 (10)	C10—C9—H9A	119.0
N14—Zn1—N4	112.04 (10)	C11—C10—C9	122.3 (3)
N1—Zn1—N4	104.86 (9)	C11—C10—H10A	118.9
N16—Zn2—N15	112.91 (12)	C9—C10—H10A	118.9
N16—Zn2—N7	109.56 (10)	C10—C11—C12	116.4 (3)
N15—Zn2—N7	105.28 (11)	C10—C11—H11A	121.8
N16—Zn2—N10	111.55 (11)	C12—C11—H11A	121.8
N15—Zn2—N10	105.21 (10)	N6—C12—C7	103.8 (2)
N7—Zn2—N10	112.15 (10)	N6—C12—C11	134.5 (3)
N2—N1—C1	108.9 (2)	C7—C12—C11	121.7 (3)
N2—N1—Zn1	117.81 (17)	N7—C13—C18	107.1 (3)
C1—N1—Zn1	133.25 (18)	N7—C13—C14	131.4 (3)
N1—N2—N3	107.4 (2)	C18—C13—C14	121.5 (3)
N2—N3—C6	112.0 (2)	C15—C14—C13	115.9 (3)
N2—N3—H3B	124.0	C15—C14—H14A	122.0
C6—N3—H3B	124.0	C13—C14—H14A	122.0
N5—N4—C7	109.3 (2)	C14—C15—C16	122.2 (3)
N5—N4—Zn1	122.61 (18)	C14—C15—H15A	118.9
C7—N4—Zn1	127.81 (18)	C16—C15—H15A	118.9
N4—N5—N6	107.0 (2)	C17—C16—C15	122.4 (3)
N5—N6—C12	112.6 (2)	C17—C16—H16A	118.8
N5—N6—H6A	123.7	C15—C16—H16A	118.8
C12—N6—H6A	123.7	C16—C17—C18	116.0 (3)
N8—N7—C13	108.9 (2)	C16—C17—H17A	122.0
N8—N7—Zn2	117.00 (19)	C18—C17—H17A	122.0
C13—N7—Zn2	133.96 (19)	N9—C18—C13	104.5 (3)
N9—N8—N7	107.6 (2)	N9—C18—C17	133.6 (3)
N8—N9—C18	111.9 (2)	C13—C18—C17	122.0 (3)
N8—N9—H9B	124.1	N10—C19—C24	107.3 (3)
C18—N9—H9B	124.1	N10—C19—C20	131.7 (3)
N11—N10—C19	109.8 (2)	C24—C19—C20	121.0 (3)
N11—N10—Zn2	122.0 (2)	C21—C20—C19	116.7 (3)
C19—N10—Zn2	128.0 (2)	C21—C20—H20A	121.7
N10—N11—N12	106.9 (2)	C19—C20—H20A	121.7
N11—N12—C24	112.2 (2)	C20—C21—C22	122.2 (3)
N11—N12—H12A	123.9	C20—C21—H21A	118.9
C24—N12—H12A	123.9	C22—C21—H21A	118.9
C25—N13—Zn1	156.7 (2)	C23—C22—C21	122.0 (3)
C26—N14—Zn1	165.4 (2)	C23—C22—H22A	119.0
C27—N15—Zn2	166.5 (2)	C21—C22—H22A	119.0
C28—N16—Zn2	174.9 (3)	C22—C23—C24	116.0 (3)
N18—N17—C29	109.0 (3)	C22—C23—H23A	122.0
N17—N18—N19	107.9 (3)	C24—C23—H23A	122.0
N18—N19—C34	111.5 (3)	N12—C24—C19	103.8 (3)
N18—N19—H19A	124.3	N12—C24—C23	134.1 (3)
C34—N19—H19A	124.3	C19—C24—C23	122.1 (3)
N1—C1—C6	107.6 (2)	N13—C25—S1	179.4 (3)
N1—C1—C2	130.8 (3)	N14—C26—S2	179.1 (3)
C6—C1—C2	121.6 (3)	N15—C27—S3	177.9 (3)
C3—C2—C1	115.7 (3)	N16—C28—S4	179.6 (3)
C3—C2—H2A	122.1	N17—C29—C34	107.7 (3)
C1—C2—H2A	122.1	N17—C29—C30	131.8 (3)
C2—C3—C4	122.1 (3)	C34—C29—C30	120.4 (3)
C2—C3—H3A	118.9	C29—C30—C31	115.0 (4)
C4—C3—H3A	118.9	C29—C30—H30A	122.5
C5—C4—C3	122.3 (3)	C31—C30—H30A	122.5
C5—C4—H4A	118.8	C32—C31—C30	121.8 (3)
C3—C4—H4A	118.8	C32—C31—H31A	119.1
C4—C5—C6	115.7 (3)	C30—C31—H31A	119.1
C4—C5—H5A	122.1	C33—C32—C31	123.5 (4)
C6—C5—H5A	122.1	C33—C32—H32A	118.3
N3—C6—C1	104.1 (2)	C31—C32—H32A	118.3
N3—C6—C5	133.4 (3)	C32—C33—C34	115.7 (4)
C1—C6—C5	122.5 (3)	C32—C33—H33A	122.1
N4—C7—C12	107.4 (2)	C34—C33—H33A	122.1
N4—C7—C8	131.1 (3)	N19—C34—C29	103.9 (3)
C12—C7—C8	121.5 (3)	N19—C34—C33	132.6 (3)
C9—C8—C7	116.1 (3)	C29—C34—C33	123.5 (3)
C9—C8—H8A	121.9
N13—Zn1—N1—N2	−64.7 (2)	Zn1—N4—C7—C12	174.46 (18)
N14—Zn1—N1—N2	168.99 (19)	N5—N4—C7—C8	179.2 (3)
N4—Zn1—N1—N2	47.9 (2)	Zn1—N4—C7—C8	−6.4 (4)
N13—Zn1—N1—C1	114.8 (2)	N4—C7—C8—C9	−179.4 (3)
N14—Zn1—N1—C1	−11.5 (3)	C12—C7—C8—C9	−0.3 (4)
N4—Zn1—N1—C1	−132.5 (2)	C7—C8—C9—C10	0.8 (5)
C1—N1—N2—N3	0.2 (3)	C8—C9—C10—C11	−0.5 (5)
Zn1—N1—N2—N3	179.80 (17)	C9—C10—C11—C12	−0.3 (5)
N1—N2—N3—C6	0.0 (3)	N5—N6—C12—C7	0.2 (3)
N13—Zn1—N4—N5	140.0 (2)	N5—N6—C12—C11	−178.5 (3)
N14—Zn1—N4—N5	−98.1 (2)	N4—C7—C12—N6	−0.1 (3)
N1—Zn1—N4—N5	22.1 (2)	C8—C7—C12—N6	−179.4 (3)
N13—Zn1—N4—C7	−33.8 (2)	N4—C7—C12—C11	178.7 (3)
N14—Zn1—N4—C7	88.1 (2)	C8—C7—C12—C11	−0.5 (4)
N1—Zn1—N4—C7	−151.6 (2)	C10—C11—C12—N6	179.3 (3)
C7—N4—N5—N6	0.0 (3)	C10—C11—C12—C7	0.8 (5)
Zn1—N4—N5—N6	−174.70 (18)	N8—N7—C13—C18	−0.7 (3)
N4—N5—N6—C12	−0.1 (3)	Zn2—N7—C13—C18	−176.6 (2)
N16—Zn2—N7—N8	164.8 (2)	N8—N7—C13—C14	178.5 (3)
N15—Zn2—N7—N8	−73.5 (2)	Zn2—N7—C13—C14	2.6 (5)
N10—Zn2—N7—N8	40.4 (2)	N7—C13—C14—C15	−179.2 (3)
N16—Zn2—N7—C13	−19.6 (3)	C18—C13—C14—C15	0.0 (5)
N15—Zn2—N7—C13	102.1 (3)	C13—C14—C15—C16	−1.4 (5)
N10—Zn2—N7—C13	−144.0 (2)	C14—C15—C16—C17	1.8 (6)
C13—N7—N8—N9	0.8 (3)	C15—C16—C17—C18	−0.5 (5)
Zn2—N7—N8—N9	177.52 (18)	N8—N9—C18—C13	0.2 (3)
N7—N8—N9—C18	−0.6 (3)	N8—N9—C18—C17	179.9 (3)
N16—Zn2—N10—N11	−13.7 (2)	N7—C13—C18—N9	0.3 (3)
N15—Zn2—N10—N11	−136.5 (2)	C14—C13—C18—N9	−179.0 (3)
N7—Zn2—N10—N11	109.6 (2)	N7—C13—C18—C17	−179.4 (3)
N16—Zn2—N10—C19	161.0 (2)	C14—C13—C18—C17	1.2 (4)
N15—Zn2—N10—C19	38.2 (3)	C16—C17—C18—N9	179.4 (3)
N7—Zn2—N10—C19	−75.7 (3)	C16—C17—C18—C13	−0.9 (5)
C19—N10—N11—N12	−0.1 (3)	N11—N10—C19—C24	0.3 (3)
Zn2—N10—N11—N12	175.41 (18)	Zn2—N10—C19—C24	−174.96 (19)
N10—N11—N12—C24	0.0 (3)	N11—N10—C19—C20	−177.2 (3)
N14—Zn1—N13—C25	−125.0 (6)	Zn2—N10—C19—C20	7.5 (5)
N1—Zn1—N13—C25	109.6 (6)	N10—C19—C20—C21	178.2 (3)
N4—Zn1—N13—C25	−3.3 (6)	C24—C19—C20—C21	1.0 (5)
N13—Zn1—N14—C26	71.0 (10)	C19—C20—C21—C22	0.3 (5)
N1—Zn1—N14—C26	−163.0 (10)	C20—C21—C22—C23	−0.9 (6)
N4—Zn1—N14—C26	−46.2 (10)	C21—C22—C23—C24	0.3 (5)
N16—Zn2—N15—C27	−102.6 (11)	N11—N12—C24—C19	0.2 (3)
N7—Zn2—N15—C27	138.0 (11)	N11—N12—C24—C23	179.2 (3)
N10—Zn2—N15—C27	19.3 (12)	N10—C19—C24—N12	−0.3 (3)
C29—N17—N18—N19	−1.0 (4)	C20—C19—C24—N12	177.6 (3)
N17—N18—N19—C34	0.8 (4)	N10—C19—C24—C23	−179.4 (3)
N2—N1—C1—C6	−0.3 (3)	C20—C19—C24—C23	−1.6 (5)
Zn1—N1—C1—C6	−179.8 (2)	C22—C23—C24—N12	−178.0 (3)
N2—N1—C1—C2	−178.3 (3)	C22—C23—C24—C19	0.9 (4)
Zn1—N1—C1—C2	2.2 (5)	N18—N17—C29—C34	0.8 (3)
N1—C1—C2—C3	178.1 (3)	N18—N17—C29—C30	−178.8 (3)
C6—C1—C2—C3	0.3 (4)	N17—C29—C30—C31	−179.8 (3)
C1—C2—C3—C4	0.0 (5)	C34—C29—C30—C31	0.6 (4)
C2—C3—C4—C5	−0.4 (6)	C29—C30—C31—C32	0.7 (5)
C3—C4—C5—C6	0.3 (5)	C30—C31—C32—C33	−1.7 (6)
N2—N3—C6—C1	−0.1 (3)	C31—C32—C33—C34	1.1 (6)
N2—N3—C6—C5	178.6 (3)	N18—N19—C34—C29	−0.3 (3)
N1—C1—C6—N3	0.2 (3)	N18—N19—C34—C33	−179.7 (3)
C2—C1—C6—N3	178.5 (3)	N17—C29—C34—N19	−0.3 (3)
N1—C1—C6—C5	−178.7 (3)	C30—C29—C34—N19	179.3 (3)
C2—C1—C6—C5	−0.4 (4)	N17—C29—C34—C33	179.2 (3)
C4—C5—C6—N3	−178.4 (3)	C30—C29—C34—C33	−1.1 (5)
C4—C5—C6—C1	0.1 (4)	C32—C33—C34—N19	179.7 (3)
N5—N4—C7—C12	0.1 (3)	C32—C33—C34—C29	0.3 (5)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3B···S4^i	0.88	2.67	3.330 (2)	132
N3—H3B···S3^ii	0.88	2.82	3.482 (3)	133
N6—H6A···S2^iii	0.88	2.62	3.377 (3)	145
N9—H9B···N17^iv	0.88	1.90	2.768 (4)	169
N12—H12A···S3^v	0.88	2.58	3.446 (3)	168
N19—H19A···S2^vi	0.88	2.49	3.288 (3)	151

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