Aqua­(2,2′-bipyridyl-κ²N,N′){2-[(3,5-dichloro-2-oxidobenzyl­idene)amino]-3-methyl­penta­noato-κ³N,O,O′}copper(II) 2.5-hydrate

In the title compound, [Cu(C₁₃H₁₃Cl₂NO₃)(C₁₀H₈N₂)]·2.5H₂O, the Cu^II atom is coordinated in a slightly distorted tetra­gonal–pyramidal geometry by two O atoms and one N atom from the chiral ligand 2-[(3,5-dichloro-2-oxidobenzyl­idene)amino]-3-methyl­penta­noate and two N atoms from 2,2′-bipyridine. The asymmetric unit consists of two Cu^II complexes and five water molecules. In the crystal structure, the water mol­ecules are linked by O—H...O hydrogen bonds into five-membered rings that are further linked into chains.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](C-C) = 0.013 Å
Some non-H atoms missing
• R factor = 0.066
• wR factor = 0.147
• Data-to-parameter ratio = 11.8

checkCIF/PLATON results

No syntax errors found



Alert level A
ABSMU01_ALERT_1_A  The ratio of given/expected absorption coefficient lies
               outside the range 0.90 <> 1.10
            Calculated value of mu =     0.559
            Value of mu given      =     1.118
CHEMW01_ALERT_1_A  The ratio of given/expected molecular weight as calculated
            from the _chemical_formula_sum lies outside
            the range 0.90 <> 1.10
            Calculated formula weight =   566.9272
            Formula weight given      =  1133.8199

Alert level B
PLAT417_ALERT_2_B Short Inter D-H..H-D       H49    ..  H53     ..       1.95 Ang.
PLAT417_ALERT_2_B Short Inter D-H..H-D       H53    ..  H56     ..       2.08 Ang.
PLAT417_ALERT_2_B Short Inter D-H..H-D       H54    ..  H56     ..       1.95 Ang.

Alert level C
CHEMW01_ALERT_1_C  The difference between the given and expected weight for
            compound is greater 1 mass unit. Check that all hydrogen
            atoms have been taken into account.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.39
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.47 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.28 Ratio
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         13
PLAT417_ALERT_2_C Short Inter D-H..H-D       H48    ..  H54     ..       2.11 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:C23 H26 Cl2 Cu1 N3 O5.5
            Atom count from the _atom_site data:  C46 H52 Cl4 Cu2 N6 O11
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
            symmetry error - see SYMMG tests
           From the CIF: _cell_formula_units_Z    2
           From the CIF: _chemical_formula_sum  C23 H26 Cl2 Cu1 N3 O5.5
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         46.00     92.00  -46.00
           H         52.00    104.00  -52.00
           Cl         4.00      8.00   -4.00
           Cu         2.00      4.00   -2.00
           N          6.00     12.00   -6.00
           O         11.00     22.00  -11.00
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           25.01
           From the CIF: _reflns_number_total               7364
           Count of symmetry unique reflns         4893
           Completeness (_total/calc)            150.50%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2471
           Fraction of Friedel pairs measured     0.505
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C2     = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C3     = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C25    = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C26    = .          S

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

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

---

Computing details

Data collection: SMART (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.

Aqua(2,2'-bipyridyl-κ²N,N'){2-[(3,5-dichloro-2-oxidobenzylidene)amino]- 3-methylpentanoato-κ³N,O,O'}copper(II) 2.5-hydrate

Crystal data

[Cu(C13H13Cl2NO3)(C10H8N2)]·2.5H2O	F(000) = 1168
Mr = 1133.82	Dx = 1.492 Mg m^−3
Monoclinic, P21	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2yb	Cell parameters from 3192 reflections
a = 19.463 (3) Å	θ = 2.2–23.5°
b = 6.391 (2) Å	µ = 1.12 mm^−1
c = 20.302 (2) Å	T = 298 K
β = 91.522 (3)°	Prism, blue
V = 2524.6 (9) Å^3	0.46 × 0.15 × 0.07 mm
Z = 2

Data collection

Bruker SMART CCD diffractometer	7364 independent reflections
Radiation source: fine-focus sealed tube	4605 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.070
φ and ω scans	θmax = 25.0°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −23→23
Tmin = 0.627, Tmax = 0.926	k = −5→7
13053 measured reflections	l = −23→24

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.066	H-atom parameters constrained
wR(F^2) = 0.147	w = 1/[σ^2(Fo^2) + (0.0458P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 0.99	(Δ/σ)max < 0.001
7364 reflections	Δρmax = 0.89 e Å^−3
622 parameters	Δρmin = −0.37 e Å^−3
151 restraints	Absolute structure: Flack (1983), 2500 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.03 (2)

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
Cu1	0.73565 (5)	0.82921 (18)	0.95146 (5)	0.0429 (3)
Cu2	0.26322 (5)	0.08851 (17)	0.53303 (5)	0.0418 (3)
Cl1	0.86708 (12)	0.4261 (4)	1.10743 (12)	0.0605 (7)
Cl2	1.05053 (13)	1.0426 (4)	1.12018 (12)	0.0720 (8)
Cl3	0.12707 (13)	−0.2958 (4)	0.37729 (12)	0.0627 (7)
Cl4	−0.05781 (14)	0.3219 (6)	0.37788 (13)	0.0886 (10)
N1	0.8059 (3)	0.9952 (11)	0.9127 (3)	0.0386 (18)
N2	0.6979 (4)	0.9961 (12)	1.0391 (3)	0.0434 (19)
N3	0.6590 (3)	0.6461 (12)	0.9793 (3)	0.0406 (19)
N4	0.1953 (3)	0.2539 (12)	0.5747 (3)	0.045 (2)
N5	0.3009 (4)	0.2652 (12)	0.4470 (3)	0.0420 (19)
N6	0.3384 (3)	−0.0922 (11)	0.5036 (3)	0.0389 (18)
O1	0.6766 (3)	0.9683 (11)	0.8843 (3)	0.0548 (18)
O2	0.6789 (3)	1.2060 (11)	0.8048 (3)	0.0650 (19)
O3	0.8033 (3)	0.6675 (10)	1.0011 (3)	0.0491 (17)
O4	0.3245 (3)	0.2121 (12)	0.6012 (3)	0.0571 (19)
O5	0.3260 (3)	0.4533 (11)	0.6782 (3)	0.067 (2)
O6	0.1937 (3)	−0.0658 (9)	0.4834 (3)	0.0473 (16)
O7	0.5601 (4)	0.4412 (14)	0.7808 (4)	0.115 (3)
H47	0.5670	0.57110	0.7869	0.173*
H48	0.5966	0.3818	0.7951	0.173*
O8	0.4459 (4)	0.0168 (16)	0.6573 (4)	0.115 (3)
H49	0.4325	−0.0996	0.6726	0.173*
H50	0.4093	0.0857	0.6492	0.173*
O9	0.4579 (3)	0.5842 (14)	0.6839 (3)	0.092 (2)
H51	0.4727	0.5269	0.7193	0.137*
H52	0.4161	0.5470	0.6797	0.137*
O10	0.4753 (4)	0.1085 (15)	0.7850 (3)	0.106 (3)
H53	0.4737	0.0332	0.7505	0.159*
H54	0.5139	0.1709	0.7849	0.159*
O11	0.5482 (3)	0.8015 (13)	0.8483 (4)	0.094 (3)
H55	0.5879	0.8442	0.8605	0.142*
H56	0.5282	0.9065	0.8308	0.142*
C1	0.7076 (5)	1.0915 (18)	0.8460 (4)	0.050 (2)
C2	0.7850 (4)	1.0920 (18)	0.8505 (3)	0.049 (2)
H2	0.8015	1.2369	0.8500	0.059*
C3	0.8134 (4)	0.9750 (16)	0.7909 (4)	0.050 (2)
H3	0.7926	1.0402	0.7515	0.061*
C4	0.7910 (5)	0.7492 (16)	0.7901 (4)	0.054 (2)
H4A	0.7413	0.7442	0.7920	0.065*
H4B	0.8096	0.6810	0.8293	0.065*
C5	0.8130 (5)	0.628 (2)	0.7304 (5)	0.081 (3)
H5A	0.8623	0.6188	0.7305	0.122*
H5B	0.7970	0.6980	0.6911	0.122*
H5C	0.7939	0.4896	0.7317	0.122*
C6	0.8908 (5)	1.0054 (19)	0.7863 (4)	0.072 (3)
H6A	0.9137	0.9327	0.8219	0.107*
H6B	0.9014	1.1519	0.7890	0.107*
H6C	0.9059	0.9509	0.7451	0.107*
C7	0.8611 (4)	1.0454 (14)	0.9429 (3)	0.037 (2)
H7	0.8850	1.1599	0.9270	0.045*
C8	0.8899 (4)	0.9407 (15)	0.9995 (4)	0.041 (2)
C9	0.8601 (4)	0.7534 (15)	1.0230 (4)	0.038 (2)
C10	0.8964 (4)	0.6615 (13)	1.0770 (4)	0.040 (2)
C11	0.9546 (4)	0.7456 (16)	1.1050 (4)	0.045 (2)
H11	0.9776	0.6767	1.1393	0.054*
C12	0.9784 (4)	0.9301 (16)	1.0823 (4)	0.046 (2)
C13	0.9471 (4)	1.0251 (14)	1.0288 (4)	0.040 (2)
H13	0.9652	1.1486	1.0125	0.048*
C14	0.7192 (5)	1.1746 (16)	1.0659 (4)	0.052 (3)
H14	0.7497	1.2581	1.0431	0.063*
C15	0.6972 (5)	1.2396 (18)	1.1265 (4)	0.058 (3)
H15	0.7136	1.3640	1.1448	0.070*
C16	0.6533 (5)	1.1258 (19)	1.1582 (4)	0.068 (3)
H16	0.6379	1.1706	1.1988	0.081*
C17	0.6297 (5)	0.9401 (16)	1.1320 (4)	0.058 (3)
H17	0.5997	0.8560	1.1551	0.070*
C18	0.6518 (4)	0.8810 (14)	1.0703 (4)	0.039 (2)
C19	0.6280 (4)	0.6901 (14)	1.0363 (4)	0.040 (2)
C20	0.5768 (4)	0.5643 (17)	1.0590 (4)	0.048 (2)
H20	0.5563	0.5944	1.0988	0.058*
C21	0.5561 (4)	0.3937 (16)	1.0228 (5)	0.059 (3)
H21	0.5207	0.3088	1.0372	0.071*
C22	0.5889 (5)	0.3482 (18)	0.9635 (5)	0.059 (3)
H22	0.5770	0.2317	0.9383	0.071*
C23	0.6384 (4)	0.4815 (15)	0.9451 (5)	0.049 (3)
H23	0.6596	0.4555	0.9054	0.059*
C24	0.2954 (5)	0.339 (2)	0.6393 (4)	0.063 (2)
C25	0.2172 (4)	0.3434 (19)	0.6387 (4)	0.062 (2)
H25	0.2010	0.4881	0.6419	0.074*
C26	0.1884 (6)	0.210 (2)	0.6969 (5)	0.071 (2)
H26	0.1391	0.1893	0.6884	0.086*
C27	0.1975 (6)	0.323 (2)	0.7625 (5)	0.093 (3)
H27A	0.1945	0.2245	0.7986	0.111*
H27B	0.2421	0.3908	0.7652	0.111*
C28	0.1414 (7)	0.483 (2)	0.7663 (6)	0.118 (4)
H28A	0.1323	0.5122	0.8117	0.177*
H28B	0.1004	0.4305	0.7448	0.177*
H28C	0.1554	0.6097	0.7449	0.177*
C29	0.2211 (6)	0.004 (2)	0.7006 (6)	0.101 (3)
H29A	0.2029	−0.0734	0.7367	0.152*
H29B	0.2699	0.0206	0.7073	0.152*
H29C	0.2121	−0.0706	0.6602	0.152*
C30	0.1386 (4)	0.2988 (14)	0.5492 (4)	0.045 (2)
H30	0.1134	0.4033	0.5694	0.054*
C31	0.1078 (4)	0.2028 (16)	0.4904 (4)	0.045 (2)
C32	0.1369 (4)	0.0237 (15)	0.4639 (4)	0.039 (2)
C33	0.0980 (4)	−0.0678 (15)	0.4110 (4)	0.043 (2)
C34	0.0411 (4)	0.0219 (18)	0.3850 (4)	0.052 (3)
H34	0.0187	−0.0400	0.3489	0.063*
C35	0.0154 (4)	0.2031 (17)	0.4107 (4)	0.053 (3)
C36	0.0468 (4)	0.2909 (17)	0.4644 (4)	0.054 (3)
H36	0.0281	0.4088	0.4839	0.065*
C37	0.2794 (5)	0.4412 (16)	0.4207 (5)	0.051 (3)
H37	0.2455	0.5144	0.4424	0.061*
C38	0.3032 (5)	0.5257 (18)	0.3635 (5)	0.060 (3)
H38	0.2854	0.6485	0.3454	0.072*
C39	0.3550 (6)	0.4158 (19)	0.3352 (5)	0.072 (4)
H39	0.3743	0.4689	0.2972	0.087*
C40	0.3792 (5)	0.235 (2)	0.3598 (5)	0.067 (3)
H40	0.4138	0.1619	0.3390	0.080*
C41	0.3511 (4)	0.1595 (14)	0.4174 (4)	0.039 (2)
C42	0.3743 (4)	−0.0338 (13)	0.4498 (4)	0.034 (2)
C43	0.4302 (4)	−0.1484 (18)	0.4299 (4)	0.050 (2)
H43	0.4556	−0.1051	0.3942	0.060*
C44	0.4476 (5)	−0.3262 (17)	0.4635 (5)	0.064 (3)
H44	0.4837	−0.4081	0.4489	0.076*
C45	0.4130 (4)	−0.3869 (18)	0.5185 (4)	0.051 (2)
H45	0.4256	−0.5048	0.5428	0.061*
C46	0.3590 (4)	−0.2633 (15)	0.5352 (4)	0.047 (2)
H46	0.3346	−0.3025	0.5719	0.056*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0359 (7)	0.0566 (9)	0.0359 (5)	0.0006 (6)	−0.0027 (4)	−0.0057 (6)
Cu2	0.0370 (7)	0.0514 (8)	0.0368 (5)	0.0041 (6)	−0.0001 (4)	−0.0020 (6)
Cl1	0.0628 (16)	0.0516 (18)	0.0666 (15)	−0.0117 (13)	−0.0074 (12)	0.0083 (13)
Cl2	0.0644 (16)	0.069 (2)	0.0809 (17)	−0.0226 (15)	−0.0299 (13)	0.0000 (15)
Cl3	0.0710 (17)	0.0590 (18)	0.0574 (15)	0.0067 (14)	−0.0100 (12)	−0.0151 (13)
Cl4	0.0645 (17)	0.104 (3)	0.096 (2)	0.0301 (19)	−0.0321 (14)	0.000 (2)
N1	0.042 (4)	0.045 (5)	0.029 (4)	0.006 (4)	−0.007 (3)	−0.011 (3)
N2	0.047 (5)	0.044 (5)	0.038 (4)	−0.005 (4)	−0.013 (3)	−0.003 (4)
N3	0.036 (4)	0.048 (6)	0.038 (4)	0.007 (4)	−0.001 (3)	−0.010 (4)
N4	0.033 (4)	0.057 (6)	0.045 (4)	−0.004 (4)	−0.005 (3)	0.002 (4)
N5	0.048 (5)	0.043 (5)	0.034 (4)	−0.002 (4)	−0.007 (3)	0.004 (3)
N6	0.037 (4)	0.041 (5)	0.038 (4)	−0.002 (4)	−0.004 (3)	0.001 (4)
O1	0.046 (4)	0.071 (5)	0.047 (4)	0.008 (4)	−0.002 (3)	−0.005 (4)
O2	0.075 (5)	0.070 (5)	0.049 (4)	0.027 (4)	−0.006 (3)	0.001 (3)
O3	0.044 (4)	0.058 (5)	0.046 (3)	−0.007 (3)	−0.008 (3)	0.004 (3)
O4	0.036 (4)	0.086 (5)	0.049 (4)	0.001 (4)	0.000 (3)	−0.010 (4)
O5	0.062 (4)	0.077 (6)	0.063 (4)	−0.022 (4)	−0.004 (3)	−0.020 (4)
O6	0.037 (3)	0.051 (4)	0.055 (4)	0.008 (3)	0.000 (3)	−0.010 (3)
O7	0.116 (7)	0.096 (7)	0.129 (7)	−0.039 (6)	−0.068 (5)	0.023 (6)
O8	0.079 (5)	0.137 (9)	0.129 (7)	0.012 (6)	−0.006 (5)	0.011 (6)
O9	0.064 (4)	0.115 (7)	0.095 (5)	−0.009 (5)	0.001 (4)	0.018 (6)
O10	0.115 (6)	0.126 (8)	0.078 (5)	0.021 (7)	0.017 (4)	0.011 (6)
O11	0.061 (5)	0.093 (7)	0.128 (6)	0.003 (5)	−0.015 (4)	0.002 (6)
C1	0.071 (7)	0.047 (6)	0.032 (5)	0.019 (6)	−0.004 (4)	−0.017 (5)
C2	0.051 (4)	0.064 (5)	0.032 (4)	0.011 (4)	−0.006 (3)	0.004 (4)
C3	0.051 (5)	0.062 (5)	0.039 (4)	0.015 (4)	−0.002 (4)	0.008 (4)
C4	0.063 (5)	0.062 (5)	0.038 (4)	0.021 (5)	−0.005 (4)	−0.004 (4)
C5	0.097 (7)	0.079 (7)	0.068 (6)	0.013 (6)	0.005 (5)	−0.010 (6)
C6	0.071 (6)	0.093 (7)	0.051 (5)	0.014 (6)	0.013 (4)	0.017 (5)
C7	0.038 (5)	0.042 (6)	0.033 (4)	0.001 (4)	0.004 (4)	0.003 (4)
C8	0.039 (5)	0.040 (6)	0.044 (5)	−0.002 (5)	0.006 (4)	−0.005 (4)
C9	0.036 (5)	0.050 (6)	0.028 (4)	−0.008 (5)	0.000 (4)	−0.005 (4)
C10	0.042 (5)	0.035 (6)	0.042 (5)	0.001 (4)	0.003 (4)	−0.011 (4)
C11	0.045 (6)	0.044 (6)	0.045 (5)	0.005 (5)	−0.004 (4)	0.002 (5)
C12	0.040 (5)	0.055 (7)	0.042 (5)	−0.005 (5)	−0.007 (4)	−0.009 (5)
C13	0.041 (5)	0.041 (6)	0.037 (4)	−0.008 (4)	0.005 (4)	−0.005 (4)
C14	0.050 (6)	0.059 (7)	0.047 (6)	−0.004 (5)	−0.003 (4)	0.004 (5)
C15	0.064 (7)	0.070 (8)	0.040 (5)	0.006 (6)	−0.009 (5)	−0.018 (5)
C16	0.084 (8)	0.085 (10)	0.035 (5)	−0.017 (7)	0.015 (5)	−0.019 (6)
C17	0.064 (7)	0.062 (8)	0.048 (6)	−0.010 (6)	0.016 (5)	−0.006 (5)
C18	0.040 (5)	0.031 (6)	0.046 (5)	0.008 (5)	−0.003 (4)	0.000 (4)
C19	0.035 (5)	0.046 (6)	0.037 (5)	0.001 (4)	−0.009 (4)	−0.001 (4)
C20	0.037 (5)	0.054 (7)	0.053 (5)	0.001 (5)	−0.003 (4)	−0.003 (5)
C21	0.037 (5)	0.054 (8)	0.087 (7)	−0.016 (5)	−0.003 (5)	0.005 (6)
C22	0.064 (7)	0.049 (7)	0.064 (6)	0.009 (6)	−0.015 (5)	−0.018 (6)
C23	0.041 (6)	0.040 (6)	0.064 (6)	−0.004 (5)	−0.011 (5)	−0.013 (5)
C24	0.067 (5)	0.074 (5)	0.047 (4)	−0.007 (5)	0.002 (4)	−0.002 (5)
C25	0.060 (5)	0.074 (5)	0.051 (4)	−0.014 (5)	−0.001 (4)	−0.011 (5)
C26	0.076 (5)	0.088 (6)	0.050 (4)	−0.009 (5)	0.010 (4)	−0.012 (4)
C27	0.096 (5)	0.107 (6)	0.074 (5)	−0.014 (5)	0.006 (4)	−0.011 (5)
C28	0.144 (8)	0.113 (8)	0.098 (7)	−0.004 (7)	0.025 (6)	−0.012 (7)
C29	0.116 (7)	0.100 (7)	0.088 (6)	−0.019 (7)	0.020 (6)	0.008 (6)
C30	0.032 (5)	0.045 (7)	0.060 (5)	0.004 (5)	0.008 (4)	−0.006 (5)
C31	0.025 (5)	0.056 (7)	0.054 (5)	−0.002 (5)	−0.008 (4)	−0.002 (5)
C32	0.026 (5)	0.051 (7)	0.041 (5)	0.011 (4)	0.003 (4)	0.000 (4)
C33	0.033 (5)	0.054 (7)	0.041 (5)	−0.006 (5)	0.005 (4)	0.001 (4)
C34	0.035 (5)	0.069 (8)	0.053 (6)	−0.010 (5)	0.003 (4)	0.008 (5)
C35	0.034 (5)	0.067 (8)	0.057 (6)	0.016 (5)	−0.007 (4)	0.007 (5)
C36	0.038 (5)	0.066 (8)	0.060 (6)	0.000 (5)	0.010 (4)	0.009 (5)
C37	0.050 (6)	0.041 (6)	0.061 (6)	0.015 (5)	−0.017 (5)	−0.015 (5)
C38	0.051 (6)	0.072 (9)	0.055 (6)	−0.006 (6)	−0.018 (5)	0.019 (6)
C39	0.077 (8)	0.083 (10)	0.058 (7)	−0.018 (7)	0.009 (6)	0.036 (7)
C40	0.061 (7)	0.090 (10)	0.051 (6)	−0.003 (7)	0.011 (5)	0.003 (6)
C41	0.036 (5)	0.040 (6)	0.042 (5)	0.001 (4)	−0.005 (4)	−0.009 (4)
C42	0.033 (5)	0.038 (6)	0.031 (4)	−0.003 (4)	0.000 (4)	−0.003 (4)
C43	0.035 (5)	0.054 (7)	0.061 (6)	0.001 (5)	0.005 (4)	0.003 (6)
C44	0.046 (6)	0.059 (8)	0.086 (8)	0.010 (6)	−0.012 (5)	−0.018 (6)
C45	0.045 (6)	0.048 (7)	0.060 (6)	−0.001 (6)	−0.007 (4)	0.016 (5)
C46	0.043 (6)	0.037 (6)	0.061 (6)	−0.002 (5)	−0.005 (5)	0.006 (5)

Geometric parameters (Å, º)

Cu1—O1	1.972 (6)	C11—C12	1.353 (12)
Cu1—O3	1.935 (6)	C11—H11	0.930
Cu1—N1	1.916 (7)	C12—C13	1.372 (11)
Cu1—N2	2.217 (7)	C13—H13	0.930
Cu1—N3	1.990 (7)	C14—C15	1.378 (12)
Cu2—O4	1.968 (6)	C14—H14	0.930
Cu2—O6	1.936 (5)	C15—C16	1.304 (13)
Cu2—N4	1.908 (7)	C15—H15	0.930
Cu2—N5	2.220 (7)	C16—C17	1.374 (14)
Cu2—N6	1.970 (7)	C16—H16	0.930
Cl1—C10	1.729 (9)	C17—C18	1.387 (11)
Cl2—C12	1.739 (8)	C17—H17	0.930
Cl3—C33	1.712 (9)	C18—C19	1.471 (12)
Cl4—C35	1.732 (9)	C19—C20	1.369 (12)
N1—C7	1.265 (9)	C20—C21	1.371 (13)
N1—C2	1.454 (10)	C20—H20	0.930
N2—C14	1.324 (11)	C21—C22	1.407 (12)
N2—C18	1.334 (10)	C21—H21	0.930
N3—C23	1.317 (11)	C22—C23	1.347 (13)
N3—C19	1.349 (10)	C22—H22	0.930
N4—C30	1.241 (9)	C23—H23	0.930
N4—C25	1.471 (10)	C24—C25	1.521 (13)
N5—C37	1.309 (11)	C25—C26	1.572 (14)
N5—C41	1.343 (10)	C25—H25	0.980
N6—C46	1.325 (11)	C26—C29	1.465 (16)
N6—C42	1.363 (9)	C26—C27	1.521 (14)
O1—C1	1.270 (11)	C26—H26	0.980
O2—C1	1.234 (11)	C27—C28	1.501 (18)
O3—C9	1.303 (9)	C27—H27A	0.970
O4—C24	1.268 (12)	C27—H27B	0.970
O5—C24	1.218 (11)	C28—H28A	0.960
O6—C32	1.296 (9)	C28—H28B	0.960
O7—H47	0.850	C28—H28C	0.960
O7—H48	0.850	C29—H29A	0.960
O8—H49	0.850	C29—H29B	0.960
O8—H50	0.850	C29—H29C	0.960
O9—H51	0.850	C30—C31	1.456 (11)
O9—H52	0.850	C30—H30	0.930
O10—H53	0.850	C31—C32	1.392 (12)
O10—H54	0.850	C31—C36	1.403 (12)
O11—H55	0.850	C32—C33	1.424 (11)
O11—H56	0.850	C33—C34	1.344 (11)
C1—C2	1.508 (12)	C34—C35	1.370 (13)
C2—C3	1.538 (12)	C34—H34	0.930
C2—H2	0.980	C35—C36	1.357 (13)
C3—C4	1.507 (13)	C36—H36	0.930
C3—C6	1.523 (12)	C37—C38	1.372 (12)
C3—H3	0.980	C37—H37	0.930
C4—C5	1.510 (12)	C38—C39	1.369 (14)
C4—H4A	0.970	C38—H38	0.930
C4—H4B	0.970	C39—C40	1.340 (14)
C5—H5A	0.960	C39—H39	0.930
C5—H5B	0.960	C40—C41	1.390 (12)
C5—H5C	0.960	C40—H40	0.930
C6—H6A	0.960	C41—C42	1.466 (11)
C6—H6B	0.960	C42—C43	1.381 (11)
C6—H6C	0.960	C43—C44	1.363 (13)
C7—C8	1.431 (11)	C43—H43	0.930
C7—H7	0.930	C44—C45	1.376 (13)
C8—C13	1.360 (11)	C44—H44	0.930
C8—C9	1.419 (12)	C45—C46	1.364 (12)
C9—C10	1.415 (11)	C45—H45	0.930
C10—C11	1.363 (11)	C46—H46	0.930
N1—Cu1—O3	91.5 (3)	C15—C16—H16	119.8
N1—Cu1—O1	82.8 (3)	C17—C16—H16	119.8
O3—Cu1—O1	167.6 (2)	C16—C17—C18	118.4 (9)
N1—Cu1—N3	172.2 (3)	C16—C17—H17	120.8
O3—Cu1—N3	92.5 (3)	C18—C17—H17	120.8
O1—Cu1—N3	91.9 (3)	N2—C18—C17	120.5 (8)
N1—Cu1—N2	108.6 (3)	N2—C18—C19	116.2 (8)
O3—Cu1—N2	94.3 (2)	C17—C18—C19	123.3 (9)
O1—Cu1—N2	98.0 (2)	N3—C19—C20	120.8 (8)
N3—Cu1—N2	77.8 (3)	N3—C19—C18	115.7 (8)
N4—Cu2—O6	91.7 (3)	C20—C19—C18	123.4 (8)
N4—Cu2—O4	83.1 (3)	C19—C20—C21	119.5 (8)
O6—Cu2—O4	166.6 (2)	C19—C20—H20	120.2
N4—Cu2—N6	171.4 (3)	C21—C20—H20	120.2
O6—Cu2—N6	93.3 (2)	C20—C21—C22	119.3 (9)
O4—Cu2—N6	90.4 (3)	C20—C21—H21	120.4
N4—Cu2—N5	108.3 (3)	C22—C21—H21	120.4
O6—Cu2—N5	95.2 (2)	C23—C22—C21	116.8 (10)
O4—Cu2—N5	98.1 (2)	C23—C22—H22	121.6
N6—Cu2—N5	78.2 (3)	C21—C22—H22	121.6
C7—N1—C2	121.8 (7)	N3—C23—C22	124.7 (9)
C7—N1—Cu1	123.2 (5)	N3—C23—H23	117.7
C2—N1—Cu1	114.0 (5)	C22—C23—H23	117.7
C14—N2—C18	119.2 (8)	O5—C24—O4	124.0 (9)
C14—N2—Cu1	129.6 (7)	O5—C24—C25	118.0 (10)
C18—N2—Cu1	110.9 (6)	O4—C24—C25	117.9 (9)
C23—N3—C19	118.8 (8)	N4—C25—C24	105.5 (7)
C23—N3—Cu1	122.7 (6)	N4—C25—C26	110.6 (8)
C19—N3—Cu1	118.5 (6)	C24—C25—C26	111.1 (8)
C30—N4—C25	120.8 (8)	N4—C25—H25	109.8
C30—N4—Cu2	124.2 (6)	C24—C25—H25	109.8
C25—N4—Cu2	114.8 (5)	C26—C25—H25	109.8
C37—N5—C41	118.5 (8)	C29—C26—C27	110.0 (10)
C37—N5—Cu2	130.5 (7)	C29—C26—C25	111.3 (9)
C41—N5—Cu2	110.8 (6)	C27—C26—C25	111.4 (10)
C46—N6—C42	117.3 (8)	C29—C26—H26	108.0
C46—N6—Cu2	123.7 (6)	C27—C26—H26	108.0
C42—N6—Cu2	118.9 (6)	C25—C26—H26	108.0
C1—O1—Cu1	115.2 (6)	C28—C27—C26	107.5 (10)
C9—O3—Cu1	120.8 (6)	C28—C27—H27A	110.2
C24—O4—Cu2	114.5 (6)	C26—C27—H27A	110.2
C32—O6—Cu2	120.8 (6)	C28—C27—H27B	110.2
H47—O7—H48	104.9	C26—C27—H27B	110.2
H49—O8—H50	105.1	H27A—C27—H27B	108.5
H51—O9—H52	105.4	C27—C28—H28A	109.5
H53—O10—H54	106.0	C27—C28—H28B	109.5
H55—O11—H56	105.7	H28A—C28—H28B	109.5
O2—C1—O1	124.6 (9)	C27—C28—H28C	109.5
O2—C1—C2	118.3 (10)	H28A—C28—H28C	109.5
O1—C1—C2	117.0 (8)	H28B—C28—H28C	109.5
N1—C2—C1	107.9 (7)	C26—C29—H29A	109.5
N1—C2—C3	112.2 (8)	C26—C29—H29B	109.5
C1—C2—C3	109.3 (7)	H29A—C29—H29B	109.5
N1—C2—H2	109.1	C26—C29—H29C	109.5
C1—C2—H2	109.1	H29A—C29—H29C	109.5
C3—C2—H2	109.1	H29B—C29—H29C	109.5
C4—C3—C6	114.1 (8)	N4—C30—C31	126.0 (8)
C4—C3—C2	111.4 (8)	N4—C30—H30	117.0
C6—C3—C2	111.2 (8)	C31—C30—H30	117.0
C4—C3—H3	106.6	C32—C31—C36	122.3 (8)
C6—C3—H3	106.6	C32—C31—C30	120.0 (8)
C2—C3—H3	106.6	C36—C31—C30	117.7 (9)
C3—C4—C5	114.4 (9)	O6—C32—C31	126.7 (8)
C3—C4—H4A	108.7	O6—C32—C33	118.7 (8)
C5—C4—H4A	108.7	C31—C32—C33	114.6 (8)
C3—C4—H4B	108.7	C34—C33—C32	122.5 (9)
C5—C4—H4B	108.7	C34—C33—Cl3	119.0 (7)
H4A—C4—H4B	107.6	C32—C33—Cl3	118.5 (7)
C4—C5—H5A	109.5	C33—C34—C35	121.1 (9)
C4—C5—H5B	109.5	C33—C34—H34	119.5
H5A—C5—H5B	109.5	C35—C34—H34	119.5
C4—C5—H5C	109.5	C36—C35—C34	119.6 (9)
H5A—C5—H5C	109.5	C36—C35—Cl4	118.5 (8)
H5B—C5—H5C	109.5	C34—C35—Cl4	121.9 (8)
C3—C6—H6A	109.5	C35—C36—C31	119.7 (10)
C3—C6—H6B	109.5	C35—C36—H36	120.2
H6A—C6—H6B	109.5	C31—C36—H36	120.2
C3—C6—H6C	109.5	N5—C37—C38	125.0 (9)
H6A—C6—H6C	109.5	N5—C37—H37	117.5
H6B—C6—H6C	109.5	C38—C37—H37	117.5
N1—C7—C8	125.5 (8)	C39—C38—C37	115.0 (10)
N1—C7—H7	117.3	C39—C38—H38	122.5
C8—C7—H7	117.3	C37—C38—H38	122.5
C13—C8—C9	121.6 (8)	C40—C39—C38	122.8 (10)
C13—C8—C7	117.7 (8)	C40—C39—H39	118.6
C9—C8—C7	120.7 (8)	C38—C39—H39	118.6
O3—C9—C10	119.4 (8)	C39—C40—C41	118.1 (10)
O3—C9—C8	126.2 (8)	C39—C40—H40	120.9
C10—C9—C8	114.3 (8)	C41—C40—H40	120.9
C11—C10—C9	123.4 (9)	N5—C41—C40	120.6 (9)
C11—C10—Cl1	118.2 (7)	N5—C41—C42	116.3 (8)
C9—C10—Cl1	118.4 (6)	C40—C41—C42	123.1 (9)
C12—C11—C10	119.3 (9)	N6—C42—C43	120.9 (8)
C12—C11—H11	120.3	N6—C42—C41	115.5 (7)
C10—C11—H11	120.3	C43—C42—C41	123.5 (8)
C11—C12—C13	120.4 (8)	C44—C43—C42	118.9 (9)
C11—C12—Cl2	119.3 (7)	C44—C43—H43	120.6
C13—C12—Cl2	120.2 (8)	C42—C43—H43	120.6
C8—C13—C12	120.8 (8)	C43—C44—C45	121.3 (10)
C8—C13—H13	119.6	C43—C44—H44	119.3
C12—C13—H13	119.6	C45—C44—H44	119.3
N2—C14—C15	121.7 (9)	C46—C45—C44	115.8 (10)
N2—C14—H14	119.2	C46—C45—H45	122.1
C15—C14—H14	119.2	C44—C45—H45	122.1
C16—C15—C14	119.6 (10)	N6—C46—C45	125.6 (9)
C16—C15—H15	120.2	N6—C46—H46	117.2
C14—C15—H15	120.2	C45—C46—H46	117.2
C15—C16—C17	120.5 (9)
O3—Cu1—N1—C7	−34.5 (7)	C11—C12—C13—C8	2.9 (13)
O1—Cu1—N1—C7	156.6 (7)	Cl2—C12—C13—C8	−178.8 (6)
N2—Cu1—N1—C7	60.5 (7)	C18—N2—C14—C15	3.0 (12)
O3—Cu1—N1—C2	156.7 (6)	Cu1—N2—C14—C15	−169.5 (6)
O1—Cu1—N1—C2	−12.2 (6)	N2—C14—C15—C16	−1.4 (14)
N2—Cu1—N1—C2	−108.3 (6)	C14—C15—C16—C17	1.1 (16)
N1—Cu1—N2—C14	−3.2 (8)	C15—C16—C17—C18	−2.3 (16)
O3—Cu1—N2—C14	89.9 (7)	C14—N2—C18—C17	−4.3 (12)
O1—Cu1—N2—C14	−88.2 (7)	Cu1—N2—C18—C17	169.6 (7)
N3—Cu1—N2—C14	−178.5 (7)	C14—N2—C18—C19	177.1 (7)
N1—Cu1—N2—C18	−176.2 (5)	Cu1—N2—C18—C19	−9.0 (9)
O3—Cu1—N2—C18	−83.1 (6)	C16—C17—C18—N2	3.9 (14)
O1—Cu1—N2—C18	98.7 (6)	C16—C17—C18—C19	−177.5 (8)
N3—Cu1—N2—C18	8.4 (5)	C23—N3—C19—C20	1.2 (12)
O3—Cu1—N3—C23	−91.2 (7)	Cu1—N3—C19—C20	−177.3 (6)
O1—Cu1—N3—C23	77.2 (7)	C23—N3—C19—C18	−177.6 (7)
N2—Cu1—N3—C23	175.0 (7)	Cu1—N3—C19—C18	3.8 (9)
O3—Cu1—N3—C19	87.3 (6)	N2—C18—C19—N3	4.2 (11)
O1—Cu1—N3—C19	−104.3 (6)	C17—C18—C19—N3	−174.4 (8)
N2—Cu1—N3—C19	−6.6 (6)	N2—C18—C19—C20	−174.5 (8)
O6—Cu2—N4—C30	−29.6 (8)	C17—C18—C19—C20	6.9 (13)
O4—Cu2—N4—C30	162.8 (8)	N3—C19—C20—C21	−1.2 (13)
N5—Cu2—N4—C30	66.5 (8)	C18—C19—C20—C21	177.5 (8)
O6—Cu2—N4—C25	155.6 (7)	C19—C20—C21—C22	1.5 (13)
O4—Cu2—N4—C25	−12.0 (7)	C20—C21—C22—C23	−1.7 (14)
N5—Cu2—N4—C25	−108.3 (7)	C19—N3—C23—C22	−1.6 (13)
N4—Cu2—N5—C37	−7.0 (7)	Cu1—N3—C23—C22	176.9 (7)
O6—Cu2—N5—C37	86.6 (7)	C21—C22—C23—N3	1.8 (14)
O4—Cu2—N5—C37	−92.4 (7)	Cu2—O4—C24—O5	−169.2 (8)
N6—Cu2—N5—C37	178.9 (7)	Cu2—O4—C24—C25	13.6 (12)
N4—Cu2—N5—C41	177.4 (5)	C30—N4—C25—C24	−154.9 (9)
O6—Cu2—N5—C41	−89.1 (5)	Cu2—N4—C25—C24	20.1 (11)
O4—Cu2—N5—C41	92.0 (6)	C30—N4—C25—C26	84.9 (11)
N6—Cu2—N5—C41	3.3 (5)	Cu2—N4—C25—C26	−100.2 (8)
O6—Cu2—N6—C46	−89.8 (6)	O5—C24—C25—N4	160.8 (9)
O4—Cu2—N6—C46	77.3 (6)	O4—C24—C25—N4	−21.8 (13)
N5—Cu2—N6—C46	175.5 (7)	O5—C24—C25—C26	−79.2 (13)
O6—Cu2—N6—C42	94.0 (6)	O4—C24—C25—C26	98.2 (10)
O4—Cu2—N6—C42	−98.9 (6)	N4—C25—C26—C29	68.7 (11)
N5—Cu2—N6—C42	−0.7 (5)	C24—C25—C26—C29	−48.2 (12)
N1—Cu1—O1—C1	2.2 (6)	N4—C25—C26—C27	−168.2 (9)
O3—Cu1—O1—C1	−61.3 (16)	C24—C25—C26—C27	75.0 (12)
N3—Cu1—O1—C1	−172.0 (6)	C29—C26—C27—C28	−156.8 (11)
N2—Cu1—O1—C1	110.0 (6)	C25—C26—C27—C28	79.2 (12)
N1—Cu1—O3—C9	33.6 (6)	C25—N4—C30—C31	−172.3 (9)
O1—Cu1—O3—C9	96.3 (14)	Cu2—N4—C30—C31	13.2 (13)
N3—Cu1—O3—C9	−153.1 (6)	N4—C30—C31—C32	10.5 (14)
N2—Cu1—O3—C9	−75.2 (6)	N4—C30—C31—C36	−172.7 (9)
N4—Cu2—O4—C24	−1.0 (7)	Cu2—O6—C32—C31	−21.6 (11)
O6—Cu2—O4—C24	−68.9 (15)	Cu2—O6—C32—C33	159.7 (6)
N6—Cu2—O4—C24	−175.2 (7)	C36—C31—C32—O6	178.1 (8)
N5—Cu2—O4—C24	106.6 (7)	C30—C31—C32—O6	−5.2 (13)
N4—Cu2—O6—C32	33.0 (6)	C36—C31—C32—C33	−3.1 (12)
O4—Cu2—O6—C32	100.0 (13)	C30—C31—C32—C33	173.6 (8)
N6—Cu2—O6—C32	−154.0 (6)	O6—C32—C33—C34	−175.6 (8)
N5—Cu2—O6—C32	−75.5 (6)	C31—C32—C33—C34	5.6 (12)
Cu1—O1—C1—O2	−173.3 (7)	O6—C32—C33—Cl3	1.9 (11)
Cu1—O1—C1—C2	8.3 (10)	C31—C32—C33—Cl3	−176.9 (6)
C7—N1—C2—C1	−150.5 (8)	C32—C33—C34—C35	−3.3 (13)
Cu1—N1—C2—C1	18.5 (10)	Cl3—C33—C34—C35	179.2 (7)
C7—N1—C2—C3	89.1 (10)	C33—C34—C35—C36	−1.8 (14)
Cu1—N1—C2—C3	−102.0 (7)	C33—C34—C35—Cl4	179.8 (7)
O2—C1—C2—N1	164.1 (8)	C34—C35—C36—C31	4.1 (14)
O1—C1—C2—N1	−17.4 (12)	Cl4—C35—C36—C31	−177.5 (7)
O2—C1—C2—C3	−73.6 (12)	C32—C31—C36—C35	−1.5 (14)
O1—C1—C2—C3	104.9 (9)	C30—C31—C36—C35	−178.3 (9)
N1—C2—C3—C4	57.6 (10)	C41—N5—C37—C38	1.6 (13)
C1—C2—C3—C4	−62.1 (10)	Cu2—N5—C37—C38	−173.7 (7)
N1—C2—C3—C6	−70.8 (11)	N5—C37—C38—C39	−2.6 (14)
C1—C2—C3—C6	169.5 (8)	C37—C38—C39—C40	2.5 (15)
C6—C3—C4—C5	−57.0 (10)	C38—C39—C40—C41	−1.5 (16)
C2—C3—C4—C5	176.1 (7)	C37—N5—C41—C40	−0.4 (12)
C2—N1—C7—C8	−171.6 (8)	Cu2—N5—C41—C40	175.8 (7)
Cu1—N1—C7—C8	20.5 (12)	C37—N5—C41—C42	178.6 (7)
N1—C7—C8—C13	−175.2 (8)	Cu2—N5—C41—C42	−5.2 (8)
N1—C7—C8—C9	5.9 (13)	C39—C40—C41—N5	0.3 (14)
Cu1—O3—C9—C10	157.6 (6)	C39—C40—C41—C42	−178.6 (8)
Cu1—O3—C9—C8	−20.0 (11)	C46—N6—C42—C43	−0.6 (11)
C13—C8—C9—O3	175.4 (8)	Cu2—N6—C42—C43	175.8 (6)
C7—C8—C9—O3	−5.7 (13)	C46—N6—C42—C41	−178.3 (7)
C13—C8—C9—C10	−2.3 (11)	Cu2—N6—C42—C41	−1.9 (9)
C7—C8—C9—C10	176.6 (8)	N5—C41—C42—N6	5.0 (10)
O3—C9—C10—C11	−177.1 (8)	C40—C41—C42—N6	−176.1 (8)
C8—C9—C10—C11	0.8 (12)	N5—C41—C42—C43	−172.7 (8)
O3—C9—C10—Cl1	5.1 (11)	C40—C41—C42—C43	6.3 (13)
C8—C9—C10—Cl1	−177.0 (6)	N6—C42—C43—C44	2.4 (13)
C9—C10—C11—C12	2.5 (13)	C41—C42—C43—C44	179.9 (8)
Cl1—C10—C11—C12	−179.7 (7)	C42—C43—C44—C45	−3.4 (14)
C10—C11—C12—C13	−4.3 (13)	C43—C44—C45—C46	2.6 (14)
C10—C11—C12—Cl2	177.4 (7)	C42—N6—C46—C45	−0.2 (13)
C9—C8—C13—C12	0.5 (13)	Cu2—N6—C46—C45	−176.5 (7)
C7—C8—C13—C12	−178.4 (8)	C44—C45—C46—N6	−0.7 (14)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O7—H47···O11	0.85	1.97	2.693 (11)	142
O7—H48···O2^i	0.85	1.96	2.790 (10)	164
O8—H49···O9^i	0.85	2.09	2.825 (14)	144
O8—H50···O4	0.85	2.06	2.880 (10)	162
O9—H51···O7	0.85	2.15	2.907 (9)	148
O9—H52···O5	0.85	1.85	2.699 (9)	175
O10—H53···O8	0.85	1.96	2.705 (11)	146
O10—H54···O7	0.85	1.95	2.695 (13)	146
O11—H55···O1	0.85	1.95	2.796 (9)	174
O11—H56···O10^ii	0.85	1.88	2.724 (11)	171

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