Construction of a supra­molecule comprising [2,3,9,10,16,17,23,24-octa­kis­(2,6-di­methyl­phen­oxy)phthalocyaninato]zinc(II) and (5,10,15,20-tetra­phenyl­porphyrinato)zinc(II)

The supra­molecular features in the title compound, [2,3,9,10,16,17,23,24-octa­kis­(2,6-di­methyl­phen­oxy)phthalocyaninato]zinc(II) bis­[(5,10,15,20-tetra­phenyl­porphyrinato)zinc(II)] chloro­form tetra­solvate, [Zn(C₉₆H₈₀N₈O₈)][Zn(C₄₄H₂₈N₄)]₂·4CHCl₃ or [Zn(Pc)][Zn(TPP)]₂·4CHCl₃, result from a self-assembly of one mol­ecule of [2,3,9,10,16,17,23,24-octa­kis­(2,6-di­methyl­phen­oxy)phthalocyaninato]zinc(II) (ZnPc) and two mol­ecules of (5,10,15,20-tetra­phenyl­porphyrinato)zinc(II) (ZnTPP). One half ZnPc, one ZnTPP and two chloro­form mol­ecules define the asymmetric unit, with the zinc(II) cation of ZnPc situated on an inversion centre. In the supra­molecule, the central ZnPc moiety is sandwiched between two ZnTPPs moieties in a co-facial conformation with a π-conjugated system, leading to a nearly H-type aggregate with a distance of 3.4967 (5) Å between adjacent zinc sites. The ZnTPP units are slightly glided away to form a partial ecliptic arrangement. Each phenyl group of the TPP ligand is anchored above the N atom of the iso­indole linker of the Pc ligand through weak C—H...N hydrogen bonds and is held into the crevice between the two di­methyl­phen­oxy groups of phthalocyanine via van der Waals inter­actions. In the crystal, chloro­form solvent mol­ecules are situated between the supra­molecules. There is another solvent-accessible void of 341 (2) ų. The contribution of disordered solvent mol­ecules situated in this void was removed from the diffraction data using SQUEEZE in PLATON [Spek (2015). Acta Cryst. C71, 9–18]. The given chemical formula and other crystal data do not consider this unknown solvent mol­ecule(s).

Key indicators

• Single-crystal synchrotron study
• T = 100 K
• Mean [sigma](C-C) = 0.003 Å
• Disorder in solvent or counterion
• R factor = 0.038
• wR factor = 0.095
• Data-to-parameter ratio = 15.9

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full value Low .      0.978 Why?
PLAT213_ALERT_2_C Atom O2              has ADP max/min Ratio .....        3.5 prolat
PLAT213_ALERT_2_C Atom O3              has ADP max/min Ratio .....        3.7 prolat
PLAT213_ALERT_2_C Atom O4              has ADP max/min Ratio .....        3.3 prolat
PLAT213_ALERT_2_C Atom C12             has ADP max/min Ratio .....        3.5 prolat
PLAT213_ALERT_2_C Atom C24             has ADP max/min Ratio .....        3.7 prolat
PLAT213_ALERT_2_C Atom C30             has ADP max/min Ratio .....        3.8 prolat
PLAT213_ALERT_2_C Atom C33             has ADP max/min Ratio .....        3.4 prolat
PLAT220_ALERT_2_C Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        4.8 Ratio
PLAT222_ALERT_3_C Non-Solv.  Resd 1  H   Uiso(max)/Uiso(min) Range        4.5 Ratio
PLAT244_ALERT_4_C Low    'Solvent' Ueq as Compared to Neighbors of        C93 Check
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.2 Note
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.2 Note
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.6 Note
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          . Check
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          . Check
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          . Check
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          . Check
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          . Check
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          . Check
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          . Check
PLAT716_ALERT_1_C H...A   Unknown or Inconsistent Label ..........          . Check
PLAT910_ALERT_3_C Missing # of FCF Reflection(s) Below Theta(Min).          6 Note
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600        320 Report
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....         21 Note

Alert level G
ABSMU01_ALERT_1_G  Calculation of _exptl_absorpt_correction_mu
                not performed for this radiation type.
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ...         11 Report
PLAT012_ALERT_1_G No       _shelx_res_checksum Found in CIF ......     Please Check
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large      10.99 Why ?
PLAT092_ALERT_4_G Check: Wavelength Given is not Cu,Ga,Mo,Ag,In Ka    0.70000 Ang.
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          2 Report
PLAT187_ALERT_4_G The CIF-Embedded .res File Contains RIGU Records          2 Report
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  3  )        75% Note
PLAT605_ALERT_4_G Largest Solvent Accessible VOID in the Structure        315 A   3  
PLAT794_ALERT_5_G Tentative Bond Valency for Zn1       (II)      .       1.98 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Zn2       (II)      .       1.71 Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............         42 Note
PLAT868_ALERT_4_G ALERTS Due to the Use of _smtbx_masks Suppressed          ! Info
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         72 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ...          1 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          9 Info
PLAT984_ALERT_1_G The Cl-f'=       0.148 Deviates from the B&C-Value      0.146   Ch
PLAT984_ALERT_1_G The Zn-f'=       0.284 Deviates from the B&C-Value      0.299   Ch

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
  25 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  18 ALERT level G = General information/check it is not something unexpected

  12 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  15 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
   8 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check


checkCIF publication errors

Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
              Please specify the role of each of the co-authors
              for your paper.

   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing

---

Computing details

Data collection: BSS (Ueno et al., 2005); cell refinement: XDS (Kabsch, 2010); data reduction: XDS (Kabsch, 2010); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015b); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).

[2,3,9,10,16,17,23,24-octakis(2,6-dimethylphenoxy)phthalocyaninato]zinc(II) bis[(5,10,15,20-tetraphenylporphyrinato)zinc(II)] chloroform tetrasolvate

Crystal data

[Zn(C96H80N8O8)][Zn(C44H28N4)]2·4CHCl3	F(000) = 3476
Mr = 3372.66	Dx = 1.385 Mg m^−3
Monoclinic, P21/n	Synchrotron radiation, λ = 0.700 Å
a = 20.216 (4) Å	Cell parameters from 54508 reflections
b = 21.275 (2) Å	θ = 2.1–26.4°
c = 20.8210 (17) Å	µ = 0.70 mm^−1
β = 115.414 (13)°	T = 100 K
V = 8088 (2) Å^3	Block, dark red
Z = 2	0.31 × 0.27 × 0.25 mm

Data collection

SPring-8 BL26B1 CCD diffractometer	Rint = 0.022
Radiation source: synchrotron	θmax = 26.4°, θmin = 2.1°
ω scan	h = −25→25
61759 measured reflections	k = −26→26
16900 independent reflections	l = −26→25
15721 reflections with I > 2σ(I)

Refinement

Refinement on F^2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.038	w = 1/[σ^2(Fo^2) + (0.0376P)^2 + 10.9858P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.095	(Δ/σ)max = 0.002
S = 1.06	Δρmax = 0.73 e Å^−3
16900 reflections	Δρmin = −0.70 e Å^−3
1061 parameters	Extinction correction: SHELXL2018 (Sheldrick, 2015), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
42 restraints	Extinction coefficient: 0.00138 (19)

Special details

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

Refinement. Hydrogen atoms were placed at calculated positions and included in a riding-motion approximation with U_iso(H) = 1.2U_eq(C) or 1.5U_eq(C_methyl).

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1	0.500000	0.500000	0.500000	0.00998 (7)
O1	0.68081 (7)	0.16815 (6)	0.54821 (7)	0.0157 (3)
O2	0.74682 (7)	0.22143 (6)	0.48340 (8)	0.0164 (3)
O3	0.73646 (8)	0.62773 (6)	0.30964 (8)	0.0203 (2)
O4	0.67847 (8)	0.72992 (6)	0.32347 (8)	0.0188 (3)
N1	0.55163 (8)	0.54354 (6)	0.45134 (8)	0.0085 (3)
N2	0.61527 (8)	0.45604 (6)	0.42897 (8)	0.0089 (3)
N3	0.53736 (8)	0.41834 (6)	0.48214 (8)	0.0093 (3)
N4	0.51002 (8)	0.64975 (6)	0.45427 (8)	0.0095 (3)
C1	0.60331 (11)	0.09610 (8)	0.57114 (11)	0.0172 (4)
C2	0.56284 (12)	0.08463 (10)	0.49289 (11)	0.0244 (4)
H2A	0.540602	0.123980	0.468848	0.037*
H2B	0.524417	0.053258	0.484108	0.037*
H2C	0.597008	0.069135	0.474458	0.037*
C3	0.76046 (13)	0.20000 (11)	0.69371 (13)	0.0309 (5)
H3A	0.741822	0.239805	0.668793	0.046*
H3B	0.800853	0.185040	0.683575	0.046*
H3C	0.778096	0.206456	0.745019	0.046*
C4	0.86945 (13)	0.59944 (12)	0.42521 (13)	0.0323 (5)
H4A	0.920790	0.588036	0.453843	0.048*
H4B	0.841745	0.593857	0.453570	0.048*
H4C	0.866528	0.643463	0.410361	0.048*
C5	0.67099 (14)	0.56114 (13)	0.18184 (14)	0.0390 (6)
H5A	0.631653	0.559114	0.197396	0.058*
H5B	0.658949	0.533727	0.140494	0.058*
H5C	0.676334	0.604492	0.168874	0.058*
C6	0.60826 (10)	0.67840 (8)	0.37815 (10)	0.0124 (3)
H6	0.585721	0.716366	0.382407	0.015*
C7	0.53128 (9)	0.36277 (8)	0.51247 (9)	0.0089 (3)
C8	0.54841 (9)	0.60672 (8)	0.43861 (9)	0.0090 (3)
C9	0.59685 (9)	0.51641 (8)	0.42595 (9)	0.0088 (3)
C10	0.62535 (9)	0.56540 (8)	0.39548 (9)	0.0101 (3)
C11	0.59012 (9)	0.41191 (8)	0.45775 (9)	0.0091 (3)
C12	0.63395 (11)	0.78305 (8)	0.30971 (11)	0.0180 (4)
C13	0.61861 (9)	0.34791 (8)	0.47169 (9)	0.0093 (3)
C14	0.59961 (9)	0.25684 (8)	0.53264 (9)	0.0105 (3)
H14	0.574043	0.236517	0.555875	0.013*
C15	0.83975 (14)	0.26771 (12)	0.37508 (15)	0.0356 (6)
H15	0.835282	0.262574	0.328061	0.043*
C16	0.67474 (9)	0.31761 (8)	0.46164 (9)	0.0112 (3)
H16	0.699665	0.337681	0.437624	0.013*
C17	0.69253 (9)	0.25743 (8)	0.48797 (10)	0.0120 (3)
C18	0.58185 (9)	0.31771 (8)	0.50616 (9)	0.0092 (3)
C19	0.68995 (10)	0.62091 (9)	0.34140 (10)	0.0147 (4)
C20	0.59341 (9)	0.62155 (8)	0.40222 (9)	0.0097 (3)
C21	0.56708 (12)	0.78316 (9)	0.24985 (11)	0.0203 (4)
C22	0.67449 (10)	0.56435 (8)	0.36482 (10)	0.0129 (3)
H22	0.696564	0.526253	0.360166	0.016*
C23	0.78749 (12)	0.24107 (10)	0.39372 (12)	0.0245 (4)
C24	0.79648 (10)	0.25088 (8)	0.46278 (11)	0.0173 (3)
C25	0.65682 (10)	0.67750 (8)	0.34796 (10)	0.0139 (3)
C26	0.90587 (13)	0.30882 (10)	0.49253 (17)	0.0372 (6)
H26	0.946792	0.331361	0.525804	0.045*
C27	0.68390 (13)	0.11697 (10)	0.71670 (11)	0.0247 (4)
H27	0.710898	0.123795	0.766323	0.030*
C28	0.65937 (10)	0.13984 (8)	0.59692 (10)	0.0141 (3)
C29	0.65563 (9)	0.22739 (8)	0.52379 (9)	0.0112 (3)
C30	0.77244 (11)	0.57341 (9)	0.30418 (12)	0.0203 (2)
C31	0.77862 (14)	0.48609 (11)	0.23673 (14)	0.0335 (5)
H31	0.759717	0.461847	0.194308	0.040*
C32	0.72481 (13)	0.20312 (11)	0.34278 (13)	0.0309 (5)
H32A	0.678728	0.224789	0.333155	0.046*
H32B	0.724829	0.161745	0.363474	0.046*
H32C	0.729739	0.197915	0.298265	0.046*
C33	0.89774 (14)	0.30136 (12)	0.42371 (18)	0.0421 (7)
H33	0.932464	0.319614	0.409785	0.051*
C34	0.55033 (13)	0.88975 (10)	0.27993 (13)	0.0284 (5)
H34	0.521064	0.926604	0.270046	0.034*
C35	0.53963 (13)	0.72610 (10)	0.20334 (12)	0.0256 (4)
H35A	0.580943	0.704365	0.200324	0.038*
H35B	0.504537	0.739002	0.155640	0.038*
H35C	0.515510	0.697723	0.223741	0.038*
C36	0.84235 (14)	0.46768 (11)	0.29304 (15)	0.0348 (6)
H36	0.866128	0.430156	0.289651	0.042*
C37	0.74147 (12)	0.53981 (10)	0.24115 (13)	0.0261 (5)
C38	0.87213 (12)	0.50315 (11)	0.35443 (14)	0.0296 (5)
H38	0.916418	0.490024	0.392724	0.035*
C39	0.58867 (12)	0.06231 (9)	0.62096 (12)	0.0232 (4)
H39	0.550478	0.031989	0.605277	0.028*
C40	0.73327 (14)	0.83225 (11)	0.41917 (13)	0.0300 (5)
H40A	0.743383	0.789081	0.437199	0.045*
H40B	0.731499	0.859864	0.456075	0.045*
H40C	0.772106	0.846429	0.406280	0.045*
C41	0.86128 (13)	0.29108 (12)	0.58786 (14)	0.0355 (6)
H41A	0.820210	0.316250	0.586777	0.053*
H41B	0.907476	0.312309	0.617272	0.053*
H41C	0.860521	0.249597	0.607994	0.053*
C42	0.83776 (11)	0.55809 (10)	0.36072 (12)	0.0217 (4)
C43	0.61742 (13)	0.88815 (9)	0.33805 (12)	0.0260 (5)
H43	0.634243	0.924406	0.367232	0.031*
C44	0.70021 (11)	0.15212 (9)	0.66883 (11)	0.0193 (4)
C45	0.52537 (12)	0.83797 (10)	0.23591 (13)	0.0256 (4)
H45	0.479232	0.839742	0.195670	0.031*
C46	0.62920 (14)	0.07252 (10)	0.69297 (12)	0.0269 (5)
H46	0.619181	0.048635	0.726332	0.032*
C47	0.66128 (12)	0.83436 (9)	0.35504 (11)	0.0215 (4)
C48	0.85460 (12)	0.28359 (9)	0.51394 (13)	0.0261 (5)
Zn2	0.39384 (2)	0.41679 (2)	0.34482 (2)	0.01065 (6)
N5	0.44485 (8)	0.46055 (7)	0.29229 (8)	0.0120 (3)
N6	0.33761 (8)	0.37279 (7)	0.39268 (8)	0.0115 (3)
N7	0.34715 (8)	0.50037 (7)	0.35269 (8)	0.0135 (3)
N8	0.43642 (8)	0.33343 (7)	0.33379 (8)	0.0111 (3)
C49	0.26457 (10)	0.57107 (9)	0.35957 (11)	0.0172 (4)
H49	0.227223	0.588622	0.370225	0.021*
C50	0.47186 (10)	0.22969 (8)	0.34670 (10)	0.0149 (4)
H50	0.475168	0.186451	0.359078	0.018*
C51	0.28889 (9)	0.39896 (8)	0.41481 (9)	0.0117 (3)
C52	0.49125 (10)	0.43348 (8)	0.26774 (10)	0.0137 (3)
C53	0.15067 (11)	0.54246 (9)	0.48395 (11)	0.0194 (4)
H53	0.156327	0.573853	0.518377	0.023*
C54	0.48444 (10)	0.53517 (9)	0.23714 (10)	0.0165 (4)
H54	0.491102	0.574653	0.219422	0.020*
C55	0.34195 (10)	0.31005 (8)	0.40990 (9)	0.0122 (3)
C56	0.29622 (10)	0.29738 (8)	0.44533 (10)	0.0147 (3)
H56	0.289853	0.257874	0.463193	0.018*
C57	0.39476 (10)	0.56733 (8)	0.28496 (10)	0.0135 (3)
C58	0.68766 (14)	0.35076 (12)	0.25550 (16)	0.0384 (6)
H58	0.736394	0.366345	0.277122	0.046*
C59	0.26398 (10)	0.35196 (8)	0.44858 (10)	0.0143 (3)
H59	0.230862	0.358131	0.469401	0.017*
C60	0.51101 (10)	0.37011 (8)	0.27394 (10)	0.0137 (3)
C61	0.43923 (10)	0.52288 (8)	0.27309 (10)	0.0132 (3)
C62	0.26551 (9)	0.46168 (8)	0.40480 (10)	0.0126 (3)
C63	0.51580 (10)	0.48024 (9)	0.23310 (10)	0.0165 (4)
H63	0.548093	0.473710	0.211409	0.020*
C64	0.38693 (10)	0.63029 (8)	0.25032 (10)	0.0147 (3)
C65	0.42708 (10)	0.27640 (8)	0.35929 (9)	0.0122 (3)
C66	0.50811 (10)	0.25898 (8)	0.31407 (10)	0.0160 (4)
H66	0.542175	0.240351	0.299504	0.019*
C67	0.29288 (10)	0.50837 (8)	0.37522 (10)	0.0136 (3)
C68	0.40533 (13)	0.17957 (10)	0.48381 (12)	0.0257 (5)
H68	0.431188	0.208723	0.520666	0.031*
C69	0.35181 (10)	0.55631 (8)	0.32160 (10)	0.0145 (3)
C70	0.38248 (10)	0.26475 (8)	0.39374 (9)	0.0122 (3)
C71	0.20302 (10)	0.47882 (8)	0.42156 (10)	0.0129 (3)
C72	0.54560 (13)	0.30721 (10)	0.19119 (12)	0.0260 (5)
H72	0.496553	0.292531	0.168233	0.031*
C73	0.30072 (10)	0.60051 (8)	0.32697 (11)	0.0171 (4)
H73	0.293716	0.642736	0.310548	0.021*
C74	0.13501 (10)	0.45010 (9)	0.38492 (10)	0.0159 (4)
H74	0.129502	0.418036	0.351240	0.019*
C75	0.56506 (11)	0.34988 (9)	0.24672 (11)	0.0187 (4)
C76	0.37610 (10)	0.19836 (8)	0.41340 (11)	0.0159 (4)
C77	0.33078 (14)	0.09330 (10)	0.37734 (17)	0.0365 (6)
H77	0.305462	0.063780	0.340734	0.044*
C78	0.35706 (11)	0.63429 (9)	0.17654 (11)	0.0194 (4)
H78	0.344949	0.597001	0.148755	0.023*
C79	0.63663 (12)	0.37220 (10)	0.27855 (13)	0.0259 (5)
H79	0.650568	0.402068	0.315998	0.031*
C80	0.36249 (12)	0.74687 (9)	0.18325 (12)	0.0244 (4)
H80	0.353164	0.786629	0.160262	0.029*
C81	0.07529 (10)	0.46782 (9)	0.39709 (11)	0.0187 (4)
H81	0.029243	0.447887	0.371896	0.022*
C82	0.33932 (12)	0.15473 (9)	0.36025 (13)	0.0248 (4)
H82	0.319877	0.167179	0.311778	0.030*
C83	0.48548 (10)	0.32396 (8)	0.30539 (10)	0.0128 (3)
C84	0.34491 (12)	0.69239 (10)	0.14341 (11)	0.0248 (4)
H84	0.324365	0.694744	0.093001	0.030*
C85	0.08297 (11)	0.51469 (10)	0.44613 (11)	0.0209 (4)
H85	0.041930	0.527678	0.453727	0.025*
C86	0.59716 (17)	0.28581 (11)	0.16889 (15)	0.0382 (6)
H86	0.583436	0.256409	0.131007	0.046*
C87	0.35910 (16)	0.07514 (10)	0.44756 (18)	0.0419 (7)
H87	0.352702	0.033195	0.459511	0.050*
C88	0.66842 (16)	0.30727 (13)	0.20178 (17)	0.0443 (7)
H88	0.704052	0.291984	0.187285	0.053*
C89	0.40584 (10)	0.68551 (9)	0.29003 (10)	0.0165 (4)
H89	0.427293	0.683405	0.340483	0.020*
C90	0.39654 (16)	0.11762 (12)	0.50021 (15)	0.0388 (6)
H90	0.416757	0.104602	0.548514	0.047*
C91	0.21007 (10)	0.52464 (9)	0.47175 (10)	0.0164 (4)
H91	0.256307	0.543946	0.497996	0.020*
C92	0.39367 (11)	0.74352 (9)	0.25663 (11)	0.0206 (4)
H92	0.406744	0.780952	0.284154	0.025*
Cl4	0.94297 (4)	0.42044 (3)	0.74187 (4)	0.04808 (18)
Cl5	1.05152 (3)	0.36172 (2)	0.70601 (3)	0.02959 (12)
Cl6	1.09747 (5)	0.43513 (3)	0.83329 (4)	0.05050 (19)
C94	1.03091 (15)	0.42686 (10)	0.74552 (13)	0.0305 (5)
H94	1.032248	0.465264	0.718406	0.037*
Cl1A	0.30848 (13)	0.45766 (13)	0.12147 (9)	0.0351 (6)	0.723 (16)
Cl2A	0.26359 (17)	0.47673 (18)	−0.02796 (16)	0.0601 (7)	0.723 (16)
Cl3A	0.3838 (2)	0.39087 (17)	0.0532 (3)	0.0748 (11)	0.723 (16)
Cl1B	0.3008 (6)	0.4644 (5)	0.1130 (7)	0.078 (3)	0.277 (16)
Cl2B	0.2766 (9)	0.4592 (8)	−0.0305 (5)	0.106 (4)	0.277 (16)
Cl3B	0.3892 (5)	0.3947 (5)	0.0654 (8)	0.082 (3)	0.277 (16)
C93	0.30061 (13)	0.42107 (10)	0.04345 (13)	0.0283 (5)
H93	0.265180	0.385460	0.032888	0.034*	0.723 (16)
H93A	0.267542	0.383999	0.035255	0.034*	0.277 (16)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.01549 (14)	0.00335 (12)	0.01945 (15)	0.00120 (10)	0.01545 (12)	0.00138 (10)
O1	0.0217 (7)	0.0078 (6)	0.0249 (7)	0.0085 (5)	0.0169 (6)	0.0070 (5)
O2	0.0166 (6)	0.0091 (5)	0.0318 (7)	0.0071 (4)	0.0182 (5)	0.0042 (5)
O3	0.0258 (6)	0.0145 (5)	0.0367 (6)	0.0008 (4)	0.0286 (5)	0.0039 (4)
O4	0.0239 (7)	0.0097 (6)	0.0348 (8)	0.0000 (5)	0.0239 (6)	0.0064 (5)
N1	0.0097 (6)	0.0049 (6)	0.0148 (7)	0.0005 (5)	0.0090 (6)	0.0012 (5)
N2	0.0100 (6)	0.0066 (6)	0.0133 (7)	0.0007 (5)	0.0082 (6)	0.0007 (5)
N3	0.0118 (7)	0.0053 (6)	0.0148 (7)	0.0011 (5)	0.0096 (6)	0.0017 (5)
N4	0.0103 (6)	0.0057 (6)	0.0147 (7)	0.0013 (5)	0.0076 (6)	0.0017 (5)
C1	0.0247 (10)	0.0087 (8)	0.0223 (10)	0.0043 (7)	0.0141 (8)	0.0011 (7)
C2	0.0321 (11)	0.0184 (10)	0.0238 (11)	−0.0023 (8)	0.0130 (9)	−0.0026 (8)
C3	0.0290 (11)	0.0256 (11)	0.0291 (12)	−0.0014 (9)	0.0040 (9)	0.0000 (9)
C4	0.0314 (12)	0.0334 (12)	0.0349 (13)	−0.0038 (10)	0.0170 (10)	−0.0014 (10)
C5	0.0360 (13)	0.0460 (15)	0.0369 (14)	−0.0124 (11)	0.0174 (11)	−0.0031 (11)
C6	0.0158 (8)	0.0067 (7)	0.0195 (9)	0.0001 (6)	0.0121 (7)	0.0018 (6)
C7	0.0097 (7)	0.0064 (7)	0.0119 (8)	0.0009 (6)	0.0058 (6)	0.0010 (6)
C8	0.0095 (7)	0.0065 (7)	0.0126 (8)	−0.0001 (6)	0.0064 (6)	0.0018 (6)
C9	0.0091 (7)	0.0080 (7)	0.0128 (8)	0.0007 (6)	0.0081 (6)	0.0015 (6)
C10	0.0112 (8)	0.0079 (7)	0.0138 (8)	−0.0001 (6)	0.0078 (7)	0.0016 (6)
C11	0.0095 (7)	0.0079 (8)	0.0120 (8)	0.0009 (6)	0.0065 (6)	−0.0002 (6)
C12	0.0267 (10)	0.0103 (8)	0.0288 (10)	0.0010 (7)	0.0232 (9)	0.0073 (7)
C13	0.0108 (8)	0.0065 (7)	0.0118 (8)	0.0010 (6)	0.0061 (6)	0.0005 (6)
C14	0.0132 (8)	0.0066 (7)	0.0152 (8)	0.0013 (6)	0.0094 (7)	0.0015 (6)
C15	0.0375 (13)	0.0341 (13)	0.0553 (16)	0.0186 (10)	0.0391 (13)	0.0178 (11)
C16	0.0125 (8)	0.0085 (8)	0.0170 (8)	0.0010 (6)	0.0104 (7)	0.0007 (6)
C17	0.0110 (8)	0.0090 (8)	0.0183 (9)	0.0038 (6)	0.0086 (7)	−0.0004 (6)
C18	0.0094 (7)	0.0074 (7)	0.0132 (8)	0.0003 (6)	0.0072 (6)	−0.0009 (6)
C19	0.0165 (9)	0.0146 (9)	0.0212 (9)	−0.0005 (7)	0.0159 (8)	0.0021 (7)
C20	0.0102 (7)	0.0083 (8)	0.0138 (8)	0.0004 (6)	0.0082 (7)	0.0012 (6)
C21	0.0288 (10)	0.0137 (9)	0.0287 (11)	−0.0027 (8)	0.0222 (9)	0.0059 (8)
C22	0.0140 (8)	0.0093 (8)	0.0213 (9)	0.0014 (6)	0.0131 (7)	0.0010 (7)
C23	0.0257 (10)	0.0211 (10)	0.0373 (12)	0.0134 (8)	0.0235 (10)	0.0084 (9)
C24	0.0161 (7)	0.0095 (7)	0.0344 (8)	0.0077 (6)	0.0184 (6)	0.0051 (6)
C25	0.0165 (8)	0.0089 (8)	0.0210 (9)	−0.0010 (6)	0.0126 (7)	0.0037 (7)
C26	0.0212 (11)	0.0167 (10)	0.082 (2)	0.0026 (8)	0.0299 (12)	−0.0019 (11)
C27	0.0370 (12)	0.0200 (10)	0.0163 (10)	0.0110 (9)	0.0106 (9)	0.0045 (8)
C28	0.0203 (9)	0.0072 (8)	0.0192 (9)	0.0082 (6)	0.0127 (7)	0.0053 (6)
C29	0.0138 (8)	0.0048 (7)	0.0153 (8)	0.0017 (6)	0.0066 (7)	0.0012 (6)
C30	0.0257 (6)	0.0145 (5)	0.0366 (7)	0.0008 (4)	0.0286 (5)	0.0039 (5)
C31	0.0445 (14)	0.0272 (11)	0.0459 (14)	−0.0101 (10)	0.0357 (12)	−0.0128 (10)
C32	0.0334 (12)	0.0341 (12)	0.0307 (12)	0.0112 (10)	0.0188 (10)	0.0034 (9)
C33	0.0358 (13)	0.0283 (12)	0.088 (2)	0.0104 (10)	0.0504 (15)	0.0155 (13)
C34	0.0428 (13)	0.0123 (9)	0.0447 (14)	0.0059 (9)	0.0325 (11)	0.0113 (9)
C35	0.0309 (11)	0.0198 (10)	0.0306 (11)	−0.0035 (8)	0.0175 (10)	0.0030 (8)
C36	0.0459 (14)	0.0204 (10)	0.0625 (17)	0.0034 (10)	0.0466 (14)	−0.0032 (10)
C37	0.0299 (11)	0.0247 (10)	0.0360 (12)	−0.0083 (9)	0.0259 (10)	−0.0031 (9)
C38	0.0234 (11)	0.0288 (11)	0.0488 (14)	0.0056 (9)	0.0272 (11)	0.0070 (10)
C39	0.0336 (11)	0.0115 (9)	0.0320 (11)	−0.0013 (8)	0.0211 (10)	0.0016 (8)
C40	0.0396 (13)	0.0257 (11)	0.0302 (12)	−0.0049 (9)	0.0201 (10)	−0.0001 (9)
C41	0.0244 (11)	0.0313 (12)	0.0460 (15)	0.0024 (9)	0.0105 (10)	−0.0116 (11)
C42	0.0230 (10)	0.0198 (10)	0.0337 (11)	−0.0026 (8)	0.0229 (9)	0.0006 (8)
C43	0.0449 (13)	0.0118 (9)	0.0348 (12)	−0.0024 (8)	0.0299 (11)	0.0023 (8)
C44	0.0219 (10)	0.0135 (9)	0.0207 (10)	0.0072 (7)	0.0075 (8)	0.0020 (7)
C45	0.0279 (11)	0.0186 (10)	0.0362 (12)	0.0015 (8)	0.0193 (10)	0.0127 (9)
C46	0.0462 (13)	0.0167 (9)	0.0275 (11)	0.0074 (9)	0.0250 (10)	0.0090 (8)
C47	0.0341 (11)	0.0141 (9)	0.0276 (11)	−0.0033 (8)	0.0239 (9)	0.0040 (8)
C48	0.0210 (10)	0.0138 (9)	0.0480 (14)	0.0062 (8)	0.0193 (10)	0.0003 (9)
Zn2	0.01339 (10)	0.00573 (10)	0.01621 (11)	0.00043 (7)	0.00956 (8)	−0.00065 (7)
N5	0.0139 (7)	0.0077 (7)	0.0171 (7)	0.0003 (5)	0.0092 (6)	0.0001 (5)
N6	0.0127 (7)	0.0087 (7)	0.0159 (7)	0.0002 (5)	0.0087 (6)	−0.0010 (5)
N7	0.0161 (7)	0.0081 (7)	0.0195 (8)	0.0017 (5)	0.0106 (6)	0.0005 (6)
N8	0.0131 (7)	0.0069 (7)	0.0158 (7)	0.0000 (5)	0.0086 (6)	−0.0011 (5)
C49	0.0180 (9)	0.0118 (8)	0.0252 (10)	0.0044 (7)	0.0125 (8)	0.0000 (7)
C50	0.0179 (9)	0.0088 (8)	0.0201 (9)	0.0023 (7)	0.0101 (7)	−0.0010 (7)
C51	0.0116 (8)	0.0108 (8)	0.0134 (8)	−0.0007 (6)	0.0059 (7)	−0.0023 (6)
C52	0.0139 (8)	0.0120 (8)	0.0171 (9)	−0.0010 (6)	0.0084 (7)	−0.0016 (7)
C53	0.0210 (9)	0.0155 (9)	0.0256 (10)	0.0025 (7)	0.0136 (8)	−0.0045 (7)
C54	0.0195 (9)	0.0105 (8)	0.0223 (10)	−0.0030 (7)	0.0116 (8)	0.0013 (7)
C55	0.0126 (8)	0.0097 (8)	0.0146 (8)	−0.0011 (6)	0.0061 (7)	−0.0010 (6)
C56	0.0163 (8)	0.0112 (8)	0.0189 (9)	−0.0011 (7)	0.0097 (7)	0.0004 (7)
C57	0.0161 (8)	0.0080 (8)	0.0156 (9)	−0.0011 (6)	0.0062 (7)	0.0001 (6)
C58	0.0269 (12)	0.0345 (13)	0.0681 (18)	0.0104 (10)	0.0338 (13)	0.0236 (12)
C59	0.0140 (8)	0.0137 (8)	0.0185 (9)	−0.0008 (7)	0.0101 (7)	−0.0010 (7)
C60	0.0130 (8)	0.0129 (8)	0.0177 (9)	−0.0001 (6)	0.0090 (7)	−0.0024 (7)
C61	0.0153 (8)	0.0095 (8)	0.0151 (9)	−0.0018 (6)	0.0068 (7)	−0.0005 (6)
C62	0.0115 (8)	0.0104 (8)	0.0168 (9)	0.0004 (6)	0.0069 (7)	−0.0026 (6)
C63	0.0180 (9)	0.0154 (9)	0.0213 (9)	−0.0020 (7)	0.0133 (8)	0.0003 (7)
C64	0.0133 (8)	0.0111 (8)	0.0208 (9)	0.0019 (6)	0.0084 (7)	0.0038 (7)
C65	0.0134 (8)	0.0080 (8)	0.0152 (8)	−0.0003 (6)	0.0061 (7)	−0.0016 (6)
C66	0.0185 (9)	0.0112 (8)	0.0220 (9)	0.0021 (7)	0.0122 (8)	−0.0014 (7)
C67	0.0134 (8)	0.0114 (8)	0.0178 (9)	0.0020 (6)	0.0083 (7)	−0.0013 (7)
C68	0.0344 (12)	0.0222 (10)	0.0310 (11)	0.0125 (9)	0.0241 (10)	0.0088 (9)
C69	0.0171 (9)	0.0092 (8)	0.0177 (9)	0.0012 (7)	0.0081 (7)	−0.0001 (7)
C70	0.0139 (8)	0.0078 (8)	0.0152 (8)	−0.0005 (6)	0.0065 (7)	−0.0003 (6)
C71	0.0127 (8)	0.0100 (8)	0.0184 (9)	0.0016 (6)	0.0090 (7)	0.0015 (7)
C72	0.0362 (12)	0.0181 (10)	0.0353 (12)	0.0033 (8)	0.0265 (10)	0.0003 (8)
C73	0.0197 (9)	0.0088 (8)	0.0245 (10)	0.0038 (7)	0.0110 (8)	0.0022 (7)
C74	0.0167 (9)	0.0133 (8)	0.0190 (9)	0.0004 (7)	0.0089 (7)	−0.0011 (7)
C75	0.0223 (9)	0.0128 (8)	0.0298 (11)	0.0042 (7)	0.0197 (9)	0.0048 (7)
C76	0.0185 (9)	0.0091 (8)	0.0277 (10)	0.0045 (7)	0.0172 (8)	0.0036 (7)
C77	0.0346 (13)	0.0110 (10)	0.0717 (19)	−0.0015 (9)	0.0304 (13)	−0.0027 (10)
C78	0.0205 (9)	0.0157 (9)	0.0219 (10)	−0.0017 (7)	0.0089 (8)	0.0016 (7)
C79	0.0218 (10)	0.0203 (10)	0.0404 (13)	0.0041 (8)	0.0179 (9)	0.0105 (9)
C80	0.0244 (10)	0.0138 (9)	0.0324 (12)	0.0003 (8)	0.0099 (9)	0.0119 (8)
C81	0.0132 (9)	0.0202 (9)	0.0241 (10)	−0.0005 (7)	0.0094 (8)	0.0005 (8)
C82	0.0250 (10)	0.0131 (9)	0.0382 (12)	0.0004 (8)	0.0153 (9)	−0.0019 (8)
C83	0.0127 (8)	0.0110 (8)	0.0168 (9)	0.0001 (6)	0.0083 (7)	−0.0034 (6)
C84	0.0258 (11)	0.0248 (11)	0.0194 (10)	−0.0016 (8)	0.0056 (8)	0.0075 (8)
C85	0.0161 (9)	0.0217 (10)	0.0305 (11)	0.0036 (7)	0.0153 (8)	−0.0003 (8)
C86	0.0651 (18)	0.0256 (12)	0.0484 (15)	0.0146 (11)	0.0476 (15)	0.0081 (10)
C87	0.0523 (16)	0.0116 (10)	0.086 (2)	0.0099 (10)	0.0528 (16)	0.0161 (12)
C88	0.0531 (16)	0.0394 (14)	0.0713 (19)	0.0250 (12)	0.0560 (16)	0.0260 (14)
C89	0.0174 (9)	0.0123 (8)	0.0204 (9)	0.0025 (7)	0.0086 (7)	0.0023 (7)
C90	0.0547 (16)	0.0332 (13)	0.0514 (16)	0.0240 (12)	0.0444 (14)	0.0260 (12)
C91	0.0139 (8)	0.0136 (8)	0.0229 (10)	0.0003 (7)	0.0089 (7)	−0.0021 (7)
C92	0.0197 (9)	0.0106 (8)	0.0306 (11)	0.0013 (7)	0.0097 (8)	0.0023 (8)
Cl4	0.0584 (4)	0.0354 (3)	0.0707 (5)	0.0144 (3)	0.0470 (4)	0.0157 (3)
Cl5	0.0397 (3)	0.0218 (2)	0.0354 (3)	−0.0050 (2)	0.0238 (2)	−0.0027 (2)
Cl6	0.0830 (5)	0.0337 (3)	0.0291 (3)	−0.0021 (3)	0.0187 (3)	−0.0034 (2)
C94	0.0502 (14)	0.0162 (10)	0.0321 (12)	−0.0002 (9)	0.0243 (11)	0.0047 (8)
Cl1A	0.0421 (9)	0.0356 (9)	0.0267 (11)	−0.0191 (6)	0.0139 (8)	−0.0112 (6)
Cl2A	0.0692 (10)	0.0636 (14)	0.0447 (9)	−0.0085 (10)	0.0218 (9)	0.0216 (8)
Cl3A	0.0617 (17)	0.0321 (10)	0.170 (3)	−0.0161 (9)	0.087 (2)	−0.0255 (12)
Cl1B	0.094 (5)	0.038 (3)	0.143 (7)	−0.017 (3)	0.091 (5)	−0.043 (4)
Cl2B	0.133 (7)	0.076 (6)	0.043 (3)	−0.055 (5)	−0.027 (3)	0.025 (3)
Cl3B	0.029 (3)	0.060 (4)	0.149 (6)	0.000 (2)	0.029 (3)	−0.044 (3)
C93	0.0300 (11)	0.0226 (10)	0.0375 (13)	−0.0135 (9)	0.0196 (10)	−0.0088 (9)

Geometric parameters (Å, º)

Zn1—N1^i	1.9700 (14)	C43—H43	0.9500
Zn1—N1	1.9700 (14)	C43—C47	1.397 (3)
Zn1—N3	1.9920 (14)	C45—H45	0.9500
Zn1—N3^i	1.9919 (14)	C46—H46	0.9500
O1—C28	1.399 (2)	Zn2—N5	2.0234 (15)
O1—C29	1.372 (2)	Zn2—N6	2.0332 (15)
O2—C17	1.375 (2)	Zn2—N7	2.0524 (15)
O2—C24	1.398 (2)	Zn2—N8	2.0269 (14)
O3—C19	1.370 (2)	N5—C52	1.373 (2)
O3—C30	1.396 (2)	N5—C61	1.376 (2)
O4—C12	1.396 (2)	N6—C51	1.372 (2)
O4—C25	1.374 (2)	N6—C55	1.375 (2)
N1—C8	1.366 (2)	N7—C67	1.376 (2)
N1—C9	1.365 (2)	N7—C69	1.377 (2)
N2—C9	1.331 (2)	N8—C65	1.370 (2)
N2—C11	1.327 (2)	N8—C83	1.370 (2)
N3—C7	1.370 (2)	C49—H49	0.9500
N3—C11	1.371 (2)	C49—C67	1.433 (2)
N4—C7^i	1.321 (2)	C49—C73	1.346 (3)
N4—C8	1.328 (2)	C50—H50	0.9500
C1—C2	1.496 (3)	C50—C65	1.442 (2)
C1—C28	1.384 (3)	C50—C66	1.347 (3)
C1—C39	1.394 (3)	C51—C59	1.432 (2)
C2—H2A	0.9800	C51—C62	1.401 (2)
C2—H2B	0.9800	C52—C60	1.396 (2)
C2—H2C	0.9800	C52—C63	1.436 (2)
C3—H3A	0.9800	C53—H53	0.9500
C3—H3B	0.9800	C53—C85	1.385 (3)
C3—H3C	0.9800	C53—C91	1.383 (3)
C3—C44	1.499 (3)	C54—H54	0.9500
C4—H4A	0.9800	C54—C61	1.432 (3)
C4—H4B	0.9800	C54—C63	1.349 (3)
C4—H4C	0.9800	C55—C56	1.434 (2)
C4—C42	1.500 (3)	C55—C70	1.396 (2)
C5—H5A	0.9800	C56—H56	0.9500
C5—H5B	0.9800	C56—C59	1.347 (3)
C5—H5C	0.9800	C57—C61	1.398 (3)
C5—C37	1.500 (4)	C57—C64	1.497 (2)
C6—H6	0.9500	C57—C69	1.400 (3)
C6—C20	1.390 (2)	C58—H58	0.9500
C6—C25	1.374 (2)	C58—C79	1.388 (3)
C7—C18	1.448 (2)	C58—C88	1.373 (4)
C8—C20	1.447 (2)	C59—H59	0.9500
C9—C10	1.461 (2)	C60—C75	1.494 (2)
C10—C20	1.393 (2)	C60—C83	1.396 (3)
C10—C22	1.393 (2)	C62—C67	1.402 (3)
C11—C13	1.458 (2)	C62—C71	1.493 (2)
C12—C21	1.391 (3)	C63—H63	0.9500
C12—C47	1.393 (3)	C64—C78	1.391 (3)
C13—C16	1.397 (2)	C64—C89	1.392 (3)
C13—C18	1.392 (2)	C65—C70	1.394 (2)
C14—H14	0.9500	C66—H66	0.9500
C14—C18	1.393 (2)	C66—C83	1.443 (2)
C14—C29	1.374 (2)	C68—H68	0.9500
C15—H15	0.9500	C68—C76	1.384 (3)
C15—C23	1.393 (3)	C68—C90	1.392 (3)
C15—C33	1.376 (4)	C69—C73	1.436 (2)
C16—H16	0.9500	C70—C76	1.492 (2)
C16—C17	1.378 (2)	C71—C74	1.395 (3)
C17—C29	1.414 (2)	C71—C91	1.391 (3)
C19—C22	1.383 (2)	C72—H72	0.9500
C19—C25	1.413 (2)	C72—C75	1.388 (3)
C21—C35	1.503 (3)	C72—C86	1.387 (3)
C21—C45	1.395 (3)	C73—H73	0.9500
C22—H22	0.9500	C74—H74	0.9500
C23—C24	1.385 (3)	C74—C81	1.388 (3)
C23—C32	1.493 (3)	C75—C79	1.391 (3)
C24—C48	1.387 (3)	C76—C82	1.390 (3)
C26—H26	0.9500	C77—H77	0.9500
C26—C33	1.380 (4)	C77—C82	1.385 (3)
C26—C48	1.399 (3)	C77—C87	1.377 (4)
C27—H27	0.9500	C78—H78	0.9500
C27—C44	1.394 (3)	C78—C84	1.385 (3)
C27—C46	1.376 (3)	C79—H79	0.9500
C28—C44	1.389 (3)	C80—H80	0.9500
C30—C37	1.386 (3)	C80—C84	1.380 (3)
C30—C42	1.379 (3)	C80—C92	1.382 (3)
C31—H31	0.9500	C81—H81	0.9500
C31—C36	1.375 (4)	C81—C85	1.387 (3)
C31—C37	1.392 (3)	C82—H82	0.9500
C32—H32A	0.9800	C84—H84	0.9500
C32—H32B	0.9800	C85—H85	0.9500
C32—H32C	0.9800	C86—H86	0.9500
C33—H33	0.9500	C86—C88	1.381 (4)
C34—H34	0.9500	C87—H87	0.9500
C34—C43	1.377 (4)	C87—C90	1.371 (4)
C34—C45	1.383 (3)	C88—H88	0.9500
C35—H35A	0.9800	C89—H89	0.9500
C35—H35B	0.9800	C89—C92	1.386 (3)
C35—H35C	0.9800	C90—H90	0.9500
C36—H36	0.9500	C91—H91	0.9500
C36—C38	1.380 (4)	C92—H92	0.9500
C38—H38	0.9500	Cl4—C94	1.752 (3)
C38—C42	1.394 (3)	Cl5—C94	1.751 (2)
C39—H39	0.9500	Cl6—C94	1.752 (3)
C39—C46	1.383 (3)	C94—H94	1.0000
C40—H40A	0.9800	Cl1A—C93	1.746 (3)
C40—H40B	0.9800	Cl2A—C93	1.794 (4)
C40—H40C	0.9800	Cl3A—C93	1.729 (4)
C40—C47	1.495 (3)	Cl1B—C93	1.715 (8)
C41—H41A	0.9800	Cl2B—C93	1.621 (9)
C41—H41B	0.9800	Cl3B—C93	1.741 (9)
C41—H41C	0.9800	C93—H93	1.0000
C41—C48	1.495 (4)	C93—H93A	1.0000
N1^i—Zn1—N1	180.0	C27—C46—C39	120.55 (19)
N1—Zn1—N3	89.26 (6)	C27—C46—H46	119.7
N1^i—Zn1—N3	90.74 (6)	C39—C46—H46	119.7
N1^i—Zn1—N3^i	89.26 (6)	C12—C47—C40	122.19 (19)
N1—Zn1—N3^i	90.74 (6)	C12—C47—C43	116.5 (2)
N3^i—Zn1—N3	180.0	C43—C47—C40	121.3 (2)
C29—O1—C28	118.87 (13)	C24—C48—C26	116.5 (2)
C17—O2—C24	118.13 (13)	C24—C48—C41	121.1 (2)
C19—O3—C30	116.18 (14)	C26—C48—C41	122.4 (2)
C25—O4—C12	116.97 (14)	N5—Zn2—N6	176.94 (6)
C8—N1—Zn1	124.80 (11)	N5—Zn2—N7	90.18 (6)
C9—N1—Zn1	126.24 (11)	N5—Zn2—N8	90.09 (6)
C9—N1—C8	108.95 (13)	N6—Zn2—N7	89.24 (6)
C11—N2—C9	123.40 (14)	N8—Zn2—N6	90.38 (6)
C7—N3—Zn1	123.38 (11)	N8—Zn2—N7	177.84 (6)
C7—N3—C11	108.81 (13)	C52—N5—Zn2	126.62 (12)
C11—N3—Zn1	125.02 (11)	C52—N5—C61	106.29 (15)
C7^i—N4—C8	123.87 (15)	C61—N5—Zn2	127.09 (12)
C28—C1—C2	120.39 (17)	C51—N6—Zn2	127.64 (12)
C28—C1—C39	117.26 (19)	C51—N6—C55	106.32 (14)
C39—C1—C2	122.31 (19)	C55—N6—Zn2	126.03 (12)
C1—C2—H2A	109.5	C67—N7—Zn2	126.55 (12)
C1—C2—H2B	109.5	C67—N7—C69	106.18 (14)
C1—C2—H2C	109.5	C69—N7—Zn2	125.77 (12)
H2A—C2—H2B	109.5	C65—N8—Zn2	126.53 (12)
H2A—C2—H2C	109.5	C65—N8—C83	106.42 (14)
H2B—C2—H2C	109.5	C83—N8—Zn2	126.79 (12)
H3A—C3—H3B	109.5	C67—C49—H49	126.3
H3A—C3—H3C	109.5	C73—C49—H49	126.3
H3B—C3—H3C	109.5	C73—C49—C67	107.31 (16)
C44—C3—H3A	109.5	C65—C50—H50	126.5
C44—C3—H3B	109.5	C66—C50—H50	126.5
C44—C3—H3C	109.5	C66—C50—C65	107.03 (16)
H4A—C4—H4B	109.5	N6—C51—C59	109.63 (15)
H4A—C4—H4C	109.5	N6—C51—C62	125.55 (16)
H4B—C4—H4C	109.5	C62—C51—C59	124.80 (16)
C42—C4—H4A	109.5	N5—C52—C60	125.79 (16)
C42—C4—H4B	109.5	N5—C52—C63	109.57 (15)
C42—C4—H4C	109.5	C60—C52—C63	124.63 (17)
H5A—C5—H5B	109.5	C85—C53—H53	119.9
H5A—C5—H5C	109.5	C91—C53—H53	119.9
H5B—C5—H5C	109.5	C91—C53—C85	120.19 (18)
C37—C5—H5A	109.5	C61—C54—H54	126.4
C37—C5—H5B	109.5	C63—C54—H54	126.4
C37—C5—H5C	109.5	C63—C54—C61	107.26 (16)
C20—C6—H6	121.3	N6—C55—C56	109.48 (15)
C25—C6—H6	121.3	N6—C55—C70	125.84 (16)
C25—C6—C20	117.37 (16)	C70—C55—C56	124.66 (16)
N3—C7—C18	108.84 (14)	C55—C56—H56	126.4
N4^i—C7—N3	128.13 (15)	C59—C56—C55	107.24 (16)
N4^i—C7—C18	122.95 (15)	C59—C56—H56	126.4
N1—C8—C20	109.14 (14)	C61—C57—C64	117.59 (16)
N4—C8—N1	127.93 (15)	C61—C57—C69	125.41 (16)
N4—C8—C20	122.91 (15)	C69—C57—C64	116.77 (16)
N1—C9—C10	108.73 (14)	C79—C58—H58	119.7
N2—C9—N1	127.57 (15)	C88—C58—H58	119.7
N2—C9—C10	123.67 (15)	C88—C58—C79	120.7 (2)
C20—C10—C9	106.37 (14)	C51—C59—H59	126.3
C22—C10—C9	132.80 (16)	C56—C59—C51	107.30 (16)
C22—C10—C20	120.83 (15)	C56—C59—H59	126.3
N2—C11—N3	127.34 (15)	C52—C60—C75	118.03 (16)
N2—C11—C13	123.74 (15)	C83—C60—C52	125.01 (16)
N3—C11—C13	108.85 (14)	C83—C60—C75	116.94 (16)
C21—C12—O4	118.59 (18)	N5—C61—C54	109.66 (15)
C21—C12—C47	123.79 (18)	N5—C61—C57	125.44 (16)
C47—C12—O4	117.53 (19)	C57—C61—C54	124.88 (16)
C16—C13—C11	132.69 (15)	C51—C62—C67	124.67 (16)
C18—C13—C11	106.32 (14)	C51—C62—C71	117.58 (16)
C18—C13—C16	120.79 (15)	C67—C62—C71	117.57 (15)
C18—C14—H14	121.4	C52—C63—H63	126.4
C29—C14—H14	121.4	C54—C63—C52	107.20 (16)
C29—C14—C18	117.25 (15)	C54—C63—H63	126.4
C23—C15—H15	119.5	C78—C64—C57	119.53 (17)
C33—C15—H15	119.5	C78—C64—C89	118.85 (17)
C33—C15—C23	121.0 (2)	C89—C64—C57	121.56 (17)
C13—C16—H16	121.3	N8—C65—C50	109.77 (15)
C17—C16—C13	117.34 (15)	N8—C65—C70	125.74 (16)
C17—C16—H16	121.3	C70—C65—C50	124.48 (16)
O2—C17—C16	124.74 (16)	C50—C66—H66	126.4
O2—C17—C29	113.73 (15)	C50—C66—C83	107.13 (16)
C16—C17—C29	121.53 (15)	C83—C66—H66	126.4
C13—C18—C7	107.16 (14)	N7—C67—C49	109.67 (16)
C13—C18—C14	121.97 (15)	N7—C67—C62	125.79 (16)
C14—C18—C7	130.67 (15)	C62—C67—C49	124.42 (16)
O3—C19—C22	124.61 (16)	C76—C68—H68	120.3
O3—C19—C25	114.11 (15)	C76—C68—C90	119.5 (2)
C22—C19—C25	121.27 (16)	C90—C68—H68	120.3
C6—C20—C8	131.30 (16)	N7—C69—C57	125.77 (16)
C6—C20—C10	121.91 (15)	N7—C69—C73	109.43 (16)
C10—C20—C8	106.77 (14)	C57—C69—C73	124.60 (17)
C12—C21—C35	121.60 (18)	C55—C70—C76	117.30 (16)
C12—C21—C45	117.15 (19)	C65—C70—C55	125.25 (16)
C45—C21—C35	121.2 (2)	C65—C70—C76	117.43 (15)
C10—C22—H22	121.3	C74—C71—C62	119.97 (16)
C19—C22—C10	117.46 (16)	C91—C71—C62	121.50 (16)
C19—C22—H22	121.3	C91—C71—C74	118.50 (16)
C15—C23—C32	122.4 (2)	C75—C72—H72	119.7
C24—C23—C15	116.8 (2)	C86—C72—H72	119.7
C24—C23—C32	120.81 (19)	C86—C72—C75	120.6 (2)
C23—C24—O2	117.35 (18)	C49—C73—C69	107.38 (16)
C23—C24—C48	124.27 (19)	C49—C73—H73	126.3
C48—C24—O2	118.17 (18)	C69—C73—H73	126.3
O4—C25—C6	124.22 (16)	C71—C74—H74	119.6
O4—C25—C19	114.60 (15)	C81—C74—C71	120.77 (18)
C6—C25—C19	121.17 (16)	C81—C74—H74	119.6
C33—C26—H26	119.6	C72—C75—C60	120.85 (18)
C33—C26—C48	120.8 (2)	C72—C75—C79	119.02 (19)
C48—C26—H26	119.6	C79—C75—C60	120.10 (19)
C44—C27—H27	119.6	C68—C76—C70	121.09 (18)
C46—C27—H27	119.6	C68—C76—C82	119.34 (19)
C46—C27—C44	120.8 (2)	C82—C76—C70	119.57 (18)
C1—C28—O1	117.72 (17)	C82—C77—H77	120.1
C1—C28—C44	123.59 (17)	C87—C77—H77	120.1
C44—C28—O1	118.34 (17)	C87—C77—C82	119.8 (2)
O1—C29—C14	124.40 (16)	C64—C78—H78	119.8
O1—C29—C17	114.49 (15)	C84—C78—C64	120.31 (19)
C14—C29—C17	121.10 (15)	C84—C78—H78	119.8
C37—C30—O3	117.7 (2)	C58—C79—C75	119.9 (2)
C42—C30—O3	117.88 (19)	C58—C79—H79	120.1
C42—C30—C37	124.37 (19)	C75—C79—H79	120.1
C36—C31—H31	119.6	C84—C80—H80	120.0
C36—C31—C37	120.8 (2)	C84—C80—C92	119.91 (18)
C37—C31—H31	119.6	C92—C80—H80	120.0
C23—C32—H32A	109.5	C74—C81—H81	120.1
C23—C32—H32B	109.5	C85—C81—C74	119.88 (18)
C23—C32—H32C	109.5	C85—C81—H81	120.1
H32A—C32—H32B	109.5	C76—C82—H82	119.7
H32A—C32—H32C	109.5	C77—C82—C76	120.6 (2)
H32B—C32—H32C	109.5	C77—C82—H82	119.7
C15—C33—C26	120.6 (2)	N8—C83—C60	125.50 (16)
C15—C33—H33	119.7	N8—C83—C66	109.64 (15)
C26—C33—H33	119.7	C60—C83—C66	124.85 (16)
C43—C34—H34	119.9	C78—C84—H84	119.8
C43—C34—C45	120.3 (2)	C80—C84—C78	120.3 (2)
C45—C34—H34	119.9	C80—C84—H84	119.8
C21—C35—H35A	109.5	C53—C85—C81	119.76 (17)
C21—C35—H35B	109.5	C53—C85—H85	120.1
C21—C35—H35C	109.5	C81—C85—H85	120.1
H35A—C35—H35B	109.5	C72—C86—H86	120.0
H35A—C35—H35C	109.5	C88—C86—C72	120.0 (3)
H35B—C35—H35C	109.5	C88—C86—H86	120.0
C31—C36—H36	119.7	C77—C87—H87	120.0
C31—C36—C38	120.7 (2)	C90—C87—C77	120.0 (2)
C38—C36—H36	119.7	C90—C87—H87	120.0
C30—C37—C5	120.5 (2)	C58—C88—C86	119.8 (2)
C30—C37—C31	116.7 (2)	C58—C88—H88	120.1
C31—C37—C5	122.9 (2)	C86—C88—H88	120.1
C36—C38—H38	119.7	C64—C89—H89	119.7
C36—C38—C42	120.6 (2)	C92—C89—C64	120.60 (18)
C42—C38—H38	119.7	C92—C89—H89	119.7
C1—C39—H39	119.7	C68—C90—H90	119.6
C46—C39—C1	120.6 (2)	C87—C90—C68	120.9 (2)
C46—C39—H39	119.7	C87—C90—H90	119.6
H40A—C40—H40B	109.5	C53—C91—C71	120.87 (18)
H40A—C40—H40C	109.5	C53—C91—H91	119.6
H40B—C40—H40C	109.5	C71—C91—H91	119.6
C47—C40—H40A	109.5	C80—C92—C89	119.96 (19)
C47—C40—H40B	109.5	C80—C92—H92	120.0
C47—C40—H40C	109.5	C89—C92—H92	120.0
H41A—C41—H41B	109.5	Cl4—C94—Cl6	111.33 (13)
H41A—C41—H41C	109.5	Cl4—C94—H94	108.2
H41B—C41—H41C	109.5	Cl5—C94—Cl4	111.07 (13)
C48—C41—H41A	109.5	Cl5—C94—Cl6	109.78 (14)
C48—C41—H41B	109.5	Cl5—C94—H94	108.2
C48—C41—H41C	109.5	Cl6—C94—H94	108.2
C30—C42—C4	120.69 (19)	Cl1A—C93—Cl2A	108.41 (18)
C30—C42—C38	116.8 (2)	Cl1A—C93—H93	108.3
C38—C42—C4	122.5 (2)	Cl2A—C93—H93	108.2
C34—C43—H43	119.3	Cl3A—C93—Cl1A	111.1 (2)
C34—C43—C47	121.4 (2)	Cl3A—C93—Cl2A	112.4 (2)
C47—C43—H43	119.3	Cl3A—C93—H93	108.2
C27—C44—C3	121.6 (2)	Cl1B—C93—Cl3B	108.8 (6)
C28—C44—C3	121.26 (19)	Cl1B—C93—H93A	109.1
C28—C44—C27	117.13 (19)	Cl2B—C93—Cl1B	115.1 (6)
C21—C45—H45	119.6	Cl2B—C93—Cl3B	105.4 (8)
C34—C45—C21	120.8 (2)	Cl2B—C93—H93A	109.1
C34—C45—H45	119.6	Cl3B—C93—H93A	109.1

Symmetry code: (i) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

Cg1–Cg12 are the centroids of the five- or six-membered rings, where Cg1: N1–C8–C20–C10–C9, Cg2: N3–C7–C18–C13–C11, Cg3: Zn1–N1–C9–N2–C11–N3, Cg4: Zn1–N1–C8–N4–C7i–N3ⁱ, Cg5: N5–C52–C63–C54–C61, Cg6: N6–C51–C59–C56–C55, Cg7: N8–C65–C50–C66–C83, Cg8: N7–C67–C49–C73–C69, Cg9: Zn2–N5–C52–C60–C83–N8, Cg10: Zn2–N6–C51–C62–C67–N7, Cg11: Zn2–N5–C61–C57–C69–N7, Cg12: Zn2–N6–C55–C70–C65–N8.

D—H···A	D—H	H···A	D···A	D—H···A
C89—H89···N4	0.95	2.35	3.245 (3)	157
C91—H91···N2^i	0.95	2.38	3.263 (3)	154
Cg1···Cg5			3.6115 (13)
Cg2···Cg7			3.5271 (13)
Cg3···Cg9			3.4996 (11)
Cg4···Cg11			3.6264 (11)
Cg1^i···Cg6			3.5162 (13)
Cg2^i···Cg8			3.6819 (13)
Cg3^i···Cg10			3.6105 (13)
Cg4^i···Cg12			3.4785 (1)

Symmetry code: (i) −x+1, −y+1, −z+1.