Crystal structure of tetra­kis­(μ-2,4,6-tri­methyl­benzoato-κ²O:O′)bis­[(nicotinamide-κN¹)copper(II)]

Four carboxyl­ate groups of 2,4,6-tri­methyl­benzoate anions bridge two Cu^II cations to form a binuclear complex. Distorted square-pyramidal coordinations are completed by the pyridine N atoms of nicotinamide mol­ecules.

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean [sigma](C-C) = 0.006 Å
• R factor = 0.042
• wR factor = 0.099
• Data-to-parameter ratio = 20.4

checkCIF/PLATON results

No syntax errors found



Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.488
           From the CIF: _refine_ls_abs_structure_Flack_su    0.008
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.37 Report
PLAT220_ALERT_2_C Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        4.6 Ratio
PLAT222_ALERT_3_C Large Non-Solvent  H     Uiso(max)/Uiso(min) ...        5.8 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C7     --  C10     ..        5.7 su
PLAT241_ALERT_2_C High      Ueq as Compared to Neighbors for .....         O5 Check
PLAT242_ALERT_2_C Low       Ueq as Compared to Neighbors for .....         C5 Check
PLAT242_ALERT_2_C Low       Ueq as Compared to Neighbors for .....        C35 Check
PLAT420_ALERT_2_C D-H Without Acceptor        N2     -   H2B    ..     Please Check
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .         72 Ang3

Alert level G
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          4 Report
PLAT033_ALERT_4_G Flack x Value Deviates > 2*sigma from Zero .....      0.488 Note
PLAT899_ALERT_4_G SHELXL97   is Deprecated and Succeeded by SHELXL       2014 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        100 Note

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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
   4 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

---

Computing details

Data collection: APEX2 (Bruker, 2012); cell refinement: SAINT (Bruker, 2012); data reduction: SAINT (Bruker, 2012); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012); software used to prepare material for publication: WinGX (Farrugia, 2012) and PLATON (Spek, 2009).

Tetrakis(µ-2,4,6-trimethylbenzoato-κ²O:O')bis[(nicotinamide-κN¹)copper(II)]

Crystal data

[Cu2(C10H11O2)4(C6H6N2O)2]	F(000) = 2136
Mr = 1024.11	Dx = 1.324 Mg m^−3
Monoclinic, C2	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: C 2y	Cell parameters from 9983 reflections
a = 27.9186 (7) Å	θ = 2.2–28.1°
b = 17.2843 (5) Å	µ = 0.89 mm^−1
c = 10.7570 (3) Å	T = 296 K
β = 98.204 (2)°	Block, green
V = 5137.7 (2) Å^3	0.45 × 0.38 × 0.23 mm
Z = 4

Data collection

Bruker SMART BREEZE CCD diffractometer	12762 independent reflections
Radiation source: fine-focus sealed tube	9682 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.055
φ and ω scans	θmax = 28.5°, θmin = 1.4°
Absorption correction: multi-scan (SADABS; Bruker, 2012)	h = −37→37
Tmin = 0.62, Tmax = 0.91	k = −23→23
64770 measured reflections	l = −14→14

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)] = 0.042	H-atom parameters constrained
wR(F^2) = 0.099	w = 1/[σ^2(Fo^2) + (0.0515P)^2 + 0.2754P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.001
12762 reflections	Δρmax = 0.65 e Å^−3
626 parameters	Δρmin = −0.27 e Å^−3
1 restraint	Absolute structure: Flack (1983), 5232 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.488 (8)

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. 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 > 2sigma(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	0.239902 (12)	0.411564 (19)	0.30231 (3)	0.03970 (9)
Cu2	0.280625 (12)	0.30456 (2)	0.18371 (3)	0.04180 (10)
O1	0.20128 (7)	0.42725 (13)	0.13420 (18)	0.0509 (6)
O2	0.22783 (7)	0.32167 (13)	0.04546 (18)	0.0515 (6)
O3	0.32599 (7)	0.29941 (16)	0.34120 (17)	0.0535 (5)
O4	0.28428 (8)	0.37737 (14)	0.45109 (19)	0.0527 (6)
O5	0.29283 (9)	0.47641 (15)	0.2605 (2)	0.0615 (6)
O6	0.31786 (9)	0.39256 (15)	0.1280 (2)	0.0596 (7)
O7	0.19297 (7)	0.33013 (14)	0.3270 (2)	0.0507 (6)
O8	0.23743 (8)	0.23502 (14)	0.2633 (2)	0.0541 (6)
O9	0.44557 (8)	0.12811 (17)	0.2878 (2)	0.0652 (6)
O10	0.06281 (8)	0.55162 (17)	0.2345 (3)	0.0716 (7)
N1	0.31634 (9)	0.21015 (16)	0.1016 (2)	0.0443 (6)
N2	0.46313 (10)	0.06819 (19)	0.1157 (3)	0.0676 (8)
H2A	0.4920	0.0571	0.1503	0.081*
H2B	0.4534	0.0542	0.0396	0.081*
N3	0.20298 (9)	0.50200 (15)	0.3904 (2)	0.0426 (6)
N4	0.04618 (10)	0.60685 (19)	0.4118 (3)	0.0677 (8)
H4A	0.0161	0.6123	0.3820	0.081*
H4B	0.0567	0.6223	0.4867	0.081*
C1	0.19966 (11)	0.3779 (2)	0.0476 (3)	0.0458 (7)
C2	0.16007 (13)	0.38795 (19)	−0.0621 (3)	0.0527 (8)
C3	0.11368 (14)	0.3644 (2)	−0.0520 (4)	0.0672 (10)
C4	0.07795 (15)	0.3761 (2)	−0.1561 (4)	0.0807 (12)
H4	0.0465	0.3600	−0.1515	0.097*
C5	0.08796 (16)	0.4107 (3)	−0.2648 (3)	0.0781 (12)
C6	0.13336 (17)	0.4347 (2)	−0.2702 (3)	0.0790 (13)
H6	0.1399	0.4598	−0.3424	0.095*
C7	0.17125 (14)	0.4234 (2)	−0.1717 (3)	0.0624 (9)
C8	0.10128 (15)	0.3257 (3)	0.0654 (4)	0.1026 (17)
H8A	0.0669	0.3274	0.0652	0.154*
H8B	0.1172	0.3525	0.1381	0.154*
H8C	0.1119	0.2729	0.0675	0.154*
C9	0.04713 (19)	0.4217 (3)	−0.3750 (4)	0.121 (2)
H9A	0.0186	0.3952	−0.3574	0.181*
H9B	0.0570	0.4010	−0.4502	0.181*
H9C	0.0402	0.4759	−0.3863	0.181*
C10	0.22098 (18)	0.4523 (4)	−0.1810 (4)	0.0955 (15)
H10A	0.2278	0.4454	−0.2652	0.143*
H10B	0.2441	0.4240	−0.1239	0.143*
H10C	0.2230	0.5063	−0.1597	0.143*
C11	0.31862 (10)	0.33173 (18)	0.4411 (3)	0.0429 (7)
C12	0.35379 (10)	0.3143 (2)	0.5561 (2)	0.0437 (7)
C13	0.40357 (10)	0.3205 (2)	0.5505 (3)	0.0553 (8)
C14	0.43536 (11)	0.3010 (3)	0.6573 (3)	0.0687 (10)
H14	0.4684	0.3058	0.6553	0.082*
C15	0.42023 (13)	0.2751 (2)	0.7651 (3)	0.0631 (10)
C16	0.37164 (14)	0.2692 (2)	0.7671 (3)	0.0649 (10)
H16	0.3609	0.2514	0.8399	0.078*
C17	0.33741 (11)	0.2886 (2)	0.6652 (3)	0.0553 (9)
C18	0.42314 (14)	0.3460 (3)	0.4338 (4)	0.0879 (14)
H18A	0.4014	0.3828	0.3890	0.132*
H18B	0.4262	0.3020	0.3812	0.132*
H18C	0.4543	0.3696	0.4567	0.132*
C19	0.45624 (16)	0.2522 (3)	0.8763 (4)	0.0939 (15)
H19A	0.4399	0.2452	0.9482	0.141*
H19B	0.4802	0.2920	0.8935	0.141*
H19C	0.4716	0.2046	0.8583	0.141*
C20	0.28484 (13)	0.2766 (3)	0.6738 (4)	0.0895 (17)
H20A	0.2816	0.2466	0.7473	0.134*
H20B	0.2698	0.2496	0.6005	0.134*
H20C	0.2694	0.3259	0.6793	0.134*
C21	0.32081 (11)	0.4560 (2)	0.1842 (3)	0.0495 (8)
C22	0.36131 (12)	0.5106 (2)	0.1680 (3)	0.0508 (8)
C23	0.40471 (15)	0.4835 (3)	0.1295 (4)	0.0757 (11)
C24	0.44281 (16)	0.5350 (3)	0.1284 (5)	0.0941 (15)
H24	0.4713	0.5166	0.1036	0.113*
C25	0.44094 (15)	0.6109 (3)	0.1614 (4)	0.0848 (13)
C26	0.39781 (15)	0.6374 (3)	0.1929 (4)	0.0729 (11)
H26	0.3949	0.6896	0.2117	0.087*
C27	0.35870 (12)	0.5894 (2)	0.1974 (3)	0.0606 (9)
C28	0.41129 (19)	0.4012 (3)	0.0869 (6)	0.117 (2)
H28A	0.4060	0.3660	0.1526	0.176*
H28B	0.4436	0.3947	0.0676	0.176*
H28C	0.3885	0.3906	0.0133	0.176*
C29	0.48412 (19)	0.6644 (4)	0.1659 (6)	0.125 (2)
H29A	0.4937	0.6818	0.2505	0.188*
H29B	0.4756	0.7082	0.1124	0.188*
H29C	0.5105	0.6371	0.1375	0.188*
C30	0.31381 (15)	0.6275 (3)	0.2358 (6)	0.1002 (17)
H30A	0.2854	0.6049	0.1891	0.150*
H30B	0.3144	0.6819	0.2185	0.150*
H30C	0.3134	0.6196	0.3240	0.150*
C31	0.20049 (11)	0.2598 (2)	0.3071 (3)	0.0449 (8)
C32	0.16422 (12)	0.2020 (2)	0.3347 (3)	0.0522 (8)
C33	0.13735 (14)	0.2143 (2)	0.4338 (4)	0.0671 (10)
C34	0.10455 (18)	0.1582 (3)	0.4569 (4)	0.0922 (14)
H34	0.0868	0.1662	0.5228	0.111*
C35	0.0967 (2)	0.0922 (3)	0.3890 (6)	0.1039 (17)
C36	0.12263 (19)	0.0821 (3)	0.2899 (5)	0.0980 (16)
H36	0.1173	0.0377	0.2410	0.118*
C37	0.15580 (15)	0.1348 (2)	0.2611 (4)	0.0687 (10)
C38	0.14293 (17)	0.2838 (3)	0.5166 (4)	0.0919 (14)
H38A	0.1767	0.2925	0.5453	0.138*
H38B	0.1262	0.2756	0.5875	0.138*
H38C	0.1295	0.3281	0.4702	0.138*
C39	0.0593 (3)	0.0313 (4)	0.4179 (8)	0.193 (4)
H39A	0.0600	−0.0122	0.3627	0.290*
H39B	0.0275	0.0538	0.4055	0.290*
H39C	0.0670	0.0145	0.5034	0.290*
C40	0.18033 (17)	0.1189 (3)	0.1461 (4)	0.0982 (15)
H40A	0.1788	0.1644	0.0946	0.147*
H40B	0.1641	0.0771	0.0988	0.147*
H40C	0.2135	0.1051	0.1723	0.147*
C41	0.36040 (10)	0.18707 (19)	0.1549 (3)	0.0455 (7)
H41	0.3755	0.2140	0.2246	0.055*
C42	0.38439 (10)	0.12515 (18)	0.1110 (3)	0.0427 (7)
C43	0.36146 (12)	0.0844 (2)	0.0096 (3)	0.0565 (8)
H43	0.3766	0.0423	−0.0218	0.068*
C44	0.31598 (13)	0.1064 (2)	−0.0448 (3)	0.0620 (9)
H44	0.2998	0.0792	−0.1126	0.074*
C45	0.29488 (11)	0.1698 (2)	0.0032 (3)	0.0515 (8)
H45	0.2643	0.1852	−0.0347	0.062*
C46	0.43379 (11)	0.10668 (19)	0.1795 (3)	0.0501 (8)
C47	0.15598 (10)	0.51250 (18)	0.3511 (3)	0.0418 (7)
H47	0.1412	0.4809	0.2868	0.050*
C48	0.12797 (10)	0.56738 (19)	0.3998 (3)	0.0446 (7)
C49	0.15054 (12)	0.61396 (19)	0.4959 (3)	0.0533 (8)
H49	0.1332	0.6520	0.5313	0.064*
C50	0.19866 (13)	0.6030 (2)	0.5376 (3)	0.0578 (9)
H50	0.2144	0.6331	0.6025	0.069*
C51	0.22351 (11)	0.5469 (2)	0.4825 (3)	0.0504 (8)
H51	0.2563	0.5402	0.5113	0.060*
C52	0.07610 (11)	0.5748 (2)	0.3426 (3)	0.0523 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.03574 (17)	0.0471 (2)	0.03418 (17)	0.01540 (16)	−0.00220 (12)	−0.00320 (16)
Cu2	0.03820 (18)	0.0504 (2)	0.03404 (16)	0.01698 (16)	−0.00414 (12)	−0.00630 (16)
O1	0.0585 (12)	0.0539 (15)	0.0354 (10)	0.0202 (11)	−0.0096 (9)	−0.0022 (9)
O2	0.0514 (12)	0.0569 (15)	0.0402 (11)	0.0185 (11)	−0.0137 (8)	−0.0064 (10)
O3	0.0450 (11)	0.0702 (15)	0.0398 (10)	0.0234 (12)	−0.0125 (8)	−0.0096 (11)
O4	0.0459 (12)	0.0701 (15)	0.0379 (11)	0.0196 (11)	−0.0085 (9)	−0.0090 (10)
O5	0.0594 (14)	0.0630 (16)	0.0648 (15)	0.0031 (12)	0.0180 (12)	−0.0096 (12)
O6	0.0591 (14)	0.0650 (17)	0.0556 (14)	−0.0006 (11)	0.0117 (11)	−0.0136 (12)
O7	0.0409 (11)	0.0566 (15)	0.0546 (13)	0.0093 (10)	0.0073 (10)	0.0002 (10)
O8	0.0474 (13)	0.0546 (14)	0.0610 (14)	0.0163 (11)	0.0100 (11)	0.0038 (11)
O9	0.0413 (12)	0.0855 (18)	0.0675 (16)	0.0228 (12)	0.0033 (10)	−0.0023 (14)
O10	0.0397 (12)	0.094 (2)	0.0800 (18)	0.0205 (13)	0.0049 (12)	−0.0113 (15)
N1	0.0402 (14)	0.0470 (15)	0.0444 (14)	0.0123 (12)	0.0014 (11)	−0.0111 (12)
N2	0.0439 (15)	0.075 (2)	0.086 (2)	0.0193 (15)	0.0162 (14)	−0.0060 (17)
N3	0.0347 (13)	0.0517 (16)	0.0399 (13)	0.0110 (11)	0.0000 (10)	−0.0049 (11)
N4	0.0443 (15)	0.083 (2)	0.079 (2)	0.0186 (15)	0.0207 (14)	−0.0020 (17)
C1	0.0449 (17)	0.0522 (19)	0.0370 (15)	0.0074 (15)	−0.0050 (12)	0.0058 (14)
C2	0.063 (2)	0.0490 (19)	0.0398 (16)	0.0163 (15)	−0.0152 (14)	−0.0035 (13)
C3	0.063 (2)	0.066 (2)	0.063 (2)	0.0056 (19)	−0.0241 (17)	0.0057 (18)
C4	0.070 (2)	0.070 (3)	0.087 (3)	0.008 (2)	−0.040 (2)	−0.003 (2)
C5	0.099 (3)	0.061 (2)	0.058 (2)	0.024 (3)	−0.043 (2)	−0.009 (2)
C6	0.116 (4)	0.068 (3)	0.0424 (19)	0.020 (2)	−0.026 (2)	0.0018 (17)
C7	0.080 (2)	0.061 (2)	0.0410 (16)	0.013 (2)	−0.0097 (15)	−0.0024 (16)
C8	0.066 (2)	0.138 (5)	0.095 (3)	−0.022 (3)	−0.017 (2)	0.039 (3)
C9	0.132 (4)	0.113 (4)	0.091 (3)	0.038 (4)	−0.077 (3)	−0.015 (3)
C10	0.118 (4)	0.114 (4)	0.055 (2)	0.002 (3)	0.012 (2)	0.013 (2)
C11	0.0367 (15)	0.0481 (18)	0.0405 (15)	0.0096 (13)	−0.0058 (11)	−0.0015 (13)
C12	0.0389 (14)	0.0513 (19)	0.0367 (13)	0.0109 (14)	−0.0093 (11)	0.0003 (14)
C13	0.0410 (16)	0.068 (2)	0.0523 (17)	0.0044 (15)	−0.0076 (13)	−0.0041 (16)
C14	0.0374 (16)	0.090 (3)	0.072 (2)	0.0075 (19)	−0.0146 (14)	−0.018 (2)
C15	0.062 (2)	0.070 (2)	0.0477 (19)	0.0130 (18)	−0.0232 (16)	−0.0085 (16)
C16	0.071 (2)	0.079 (3)	0.0398 (17)	0.010 (2)	−0.0087 (15)	0.0056 (17)
C17	0.0466 (16)	0.074 (3)	0.0427 (16)	0.0091 (16)	−0.0047 (12)	0.0017 (16)
C18	0.056 (2)	0.134 (4)	0.072 (3)	−0.020 (3)	0.0045 (19)	0.002 (3)
C19	0.087 (3)	0.111 (4)	0.069 (3)	0.028 (3)	−0.040 (2)	−0.009 (2)
C20	0.054 (2)	0.150 (5)	0.065 (2)	0.006 (2)	0.0123 (19)	0.023 (3)
C21	0.0439 (17)	0.061 (2)	0.0411 (16)	0.0079 (16)	−0.0030 (13)	0.0019 (16)
C22	0.0495 (17)	0.059 (2)	0.0427 (16)	0.0067 (16)	0.0032 (14)	0.0028 (15)
C23	0.076 (3)	0.081 (3)	0.076 (3)	0.000 (2)	0.030 (2)	−0.005 (2)
C24	0.073 (3)	0.097 (4)	0.123 (4)	−0.001 (3)	0.050 (3)	0.008 (3)
C25	0.065 (2)	0.099 (4)	0.091 (3)	−0.014 (2)	0.015 (2)	0.013 (3)
C26	0.075 (3)	0.072 (3)	0.070 (2)	−0.005 (2)	0.002 (2)	0.001 (2)
C27	0.0500 (19)	0.071 (3)	0.055 (2)	0.0028 (18)	−0.0093 (15)	−0.0002 (18)
C28	0.109 (4)	0.096 (4)	0.165 (5)	0.016 (3)	0.085 (4)	−0.014 (4)
C29	0.095 (4)	0.124 (5)	0.163 (6)	−0.040 (3)	0.040 (4)	0.010 (4)
C30	0.059 (2)	0.064 (3)	0.173 (5)	0.008 (2)	−0.001 (3)	−0.016 (3)
C31	0.0452 (18)	0.055 (2)	0.0322 (14)	0.0157 (15)	−0.0033 (12)	0.0054 (13)
C32	0.0571 (19)	0.052 (2)	0.0453 (17)	0.0112 (16)	0.0001 (14)	0.0084 (15)
C33	0.069 (2)	0.076 (3)	0.059 (2)	0.003 (2)	0.0191 (18)	0.0084 (19)
C34	0.102 (3)	0.104 (4)	0.079 (3)	−0.004 (3)	0.040 (3)	0.015 (3)
C35	0.119 (4)	0.089 (4)	0.110 (4)	−0.030 (3)	0.039 (3)	0.011 (3)
C36	0.116 (4)	0.069 (3)	0.110 (4)	−0.019 (3)	0.019 (3)	−0.003 (3)
C37	0.071 (2)	0.064 (2)	0.070 (2)	0.003 (2)	0.0060 (19)	0.001 (2)
C38	0.102 (3)	0.105 (4)	0.080 (3)	−0.003 (3)	0.052 (3)	−0.012 (3)
C39	0.249 (10)	0.116 (6)	0.240 (10)	−0.080 (6)	0.123 (9)	−0.005 (6)
C40	0.102 (3)	0.103 (4)	0.091 (3)	−0.011 (3)	0.017 (3)	−0.051 (3)
C41	0.0357 (15)	0.0547 (19)	0.0455 (16)	0.0095 (14)	0.0040 (12)	−0.0031 (14)
C42	0.0355 (14)	0.0430 (16)	0.0519 (17)	0.0049 (13)	0.0140 (13)	0.0034 (14)
C43	0.059 (2)	0.0456 (19)	0.067 (2)	0.0119 (16)	0.0185 (17)	−0.0113 (16)
C44	0.058 (2)	0.067 (2)	0.059 (2)	0.0052 (18)	0.0034 (16)	−0.0252 (18)
C45	0.0437 (16)	0.064 (2)	0.0456 (16)	0.0121 (16)	0.0026 (13)	−0.0119 (15)
C46	0.0408 (16)	0.0447 (18)	0.067 (2)	0.0086 (14)	0.0162 (15)	0.0073 (16)
C47	0.0399 (15)	0.0433 (17)	0.0415 (15)	0.0073 (13)	0.0031 (12)	−0.0060 (13)
C48	0.0370 (15)	0.0455 (17)	0.0534 (18)	0.0042 (14)	0.0136 (13)	0.0031 (14)
C49	0.0557 (19)	0.0428 (18)	0.065 (2)	0.0053 (15)	0.0224 (16)	−0.0139 (16)
C50	0.062 (2)	0.057 (2)	0.0554 (19)	−0.0052 (17)	0.0093 (16)	−0.0178 (16)
C51	0.0388 (16)	0.062 (2)	0.0492 (17)	0.0019 (15)	0.0005 (13)	−0.0077 (15)
C52	0.0390 (16)	0.0495 (19)	0.070 (2)	0.0109 (14)	0.0142 (15)	0.0038 (17)

Geometric parameters (Å, º)

Cu1—Cu2	2.5990 (4)	C19—H19C	0.9600
Cu1—O1	1.9874 (18)	C20—H20A	0.9600
Cu1—O4	1.970 (2)	C20—H20B	0.9600
Cu1—O5	1.958 (2)	C20—H20C	0.9600
Cu1—O7	1.967 (2)	C21—C22	1.502 (5)
Cu1—N3	2.164 (2)	C22—C23	1.415 (5)
Cu2—O2	1.9611 (18)	C22—C27	1.403 (5)
Cu2—O3	1.9671 (18)	C24—C25	1.362 (7)
Cu2—O6	1.983 (3)	C24—C23	1.388 (6)
Cu2—O8	1.981 (2)	C24—H24	0.9300
Cu2—N1	2.165 (2)	C25—C29	1.514 (6)
O1—C1	1.258 (4)	C26—C25	1.375 (6)
O2—C1	1.253 (4)	C26—C27	1.377 (6)
O3—C11	1.254 (3)	C26—H26	0.9300
O4—C11	1.258 (3)	C27—C30	1.523 (6)
O5—C21	1.262 (4)	C28—C23	1.515 (6)
O6—C21	1.248 (4)	C28—H28A	0.9600
O7—C31	1.258 (4)	C28—H28B	0.9600
O8—C31	1.268 (4)	C28—H28C	0.9600
O9—C46	1.222 (4)	C29—H29A	0.9600
O10—C52	1.236 (4)	C29—H29B	0.9600
N1—C41	1.342 (4)	C29—H29C	0.9600
N1—C45	1.336 (4)	C30—H30A	0.9600
N2—H2A	0.8600	C30—H30B	0.9600
N2—H2B	0.8600	C30—H30C	0.9600
N3—C47	1.333 (4)	C31—C32	1.482 (5)
N3—C51	1.323 (4)	C32—C33	1.404 (5)
N4—H4A	0.8600	C32—C37	1.406 (5)
N4—H4B	0.8600	C34—C33	1.380 (6)
C1—C2	1.508 (4)	C34—C35	1.356 (7)
C2—C3	1.377 (5)	C34—H34	0.9300
C2—C7	1.402 (5)	C35—C36	1.382 (7)
C3—C4	1.404 (5)	C35—C39	1.547 (7)
C3—C8	1.512 (6)	C36—H36	0.9300
C4—H4	0.9300	C37—C36	1.366 (6)
C5—C4	1.377 (6)	C37—C40	1.522 (5)
C5—C6	1.343 (6)	C38—C33	1.491 (6)
C5—C9	1.535 (5)	C38—H38A	0.9600
C6—H6	0.9300	C38—H38B	0.9600
C7—C6	1.400 (5)	C38—H38C	0.9600
C7—C10	1.493 (6)	C39—H39A	0.9600
C8—H8A	0.9600	C39—H39B	0.9600
C8—H8B	0.9600	C39—H39C	0.9600
C8—H8C	0.9600	C40—H40A	0.9600
C9—H9A	0.9600	C40—H40B	0.9600
C9—H9B	0.9600	C40—H40C	0.9600
C9—H9C	0.9600	C41—C42	1.381 (4)
C10—H10A	0.9600	C41—H41	0.9300
C10—H10B	0.9600	C42—C43	1.377 (5)
C10—H10C	0.9600	C42—C46	1.502 (4)
C12—C11	1.496 (4)	C43—C44	1.374 (5)
C12—C13	1.404 (4)	C43—H43	0.9300
C12—C17	1.392 (4)	C44—H44	0.9300
C13—C14	1.390 (4)	C45—C44	1.379 (5)
C13—C18	1.505 (5)	C45—H45	0.9300
C14—H14	0.9300	C46—N2	1.321 (4)
C15—C14	1.364 (5)	C47—H47	0.9300
C15—C16	1.364 (5)	C48—C52	1.496 (4)
C15—C19	1.502 (5)	C48—C47	1.379 (4)
C16—H16	0.9300	C48—C49	1.389 (5)
C17—C16	1.388 (4)	C49—C50	1.368 (5)
C17—C20	1.498 (5)	C49—H49	0.9300
C18—H18A	0.9600	C50—C51	1.374 (5)
C18—H18B	0.9600	C50—H50	0.9300
C18—H18C	0.9600	C51—H51	0.9300
C19—H19A	0.9600	C52—N4	1.317 (4)
C19—H19B	0.9600
O1—Cu1—Cu2	82.47 (6)	H19B—C19—H19C	109.5
O4—Cu1—Cu2	85.23 (6)	C17—C20—H20A	109.5
O5—Cu1—Cu2	84.10 (7)	C17—C20—H20B	109.5
O7—Cu1—Cu2	84.47 (7)	C17—C20—H20C	109.5
N3—Cu1—Cu2	176.46 (6)	H20A—C20—H20B	109.5
O4—Cu1—O1	167.66 (9)	H20A—C20—H20C	109.5
O5—Cu1—O1	92.42 (10)	H20B—C20—H20C	109.5
O7—Cu1—O1	86.28 (9)	O5—C21—C22	116.5 (3)
O5—Cu1—O4	87.16 (10)	O6—C21—O5	123.8 (3)
O7—Cu1—O4	91.69 (10)	O6—C21—C22	119.6 (3)
O5—Cu1—O7	168.56 (10)	C23—C22—C21	121.1 (3)
O1—Cu1—N3	93.99 (9)	C27—C22—C21	121.3 (3)
O4—Cu1—N3	98.31 (9)	C27—C22—C23	117.5 (3)
O5—Cu1—N3	96.28 (10)	C22—C23—C28	123.0 (4)
O7—Cu1—N3	95.14 (9)	C24—C23—C22	118.7 (4)
O2—Cu2—Cu1	86.03 (6)	C24—C23—C28	118.3 (4)
O3—Cu2—Cu1	83.25 (7)	C23—C24—H24	118.1
O6—Cu2—Cu1	83.53 (7)	C25—C24—C23	123.8 (4)
O8—Cu2—Cu1	83.33 (7)	C25—C24—H24	118.1
N1—Cu2—Cu1	174.66 (7)	C24—C25—C26	116.9 (4)
O2—Cu2—O3	169.03 (9)	C24—C25—C29	122.4 (4)
O2—Cu2—O6	91.44 (10)	C26—C25—C29	120.7 (5)
O3—Cu2—O6	89.65 (11)	C25—C26—C27	122.3 (4)
O8—Cu2—O6	166.79 (10)	C25—C26—H26	118.8
O2—Cu2—O8	88.92 (9)	C27—C26—H26	118.8
O3—Cu2—O8	87.55 (10)	C26—C27—C22	120.7 (4)
O2—Cu2—N1	98.31 (9)	C26—C27—C30	115.9 (4)
O3—Cu2—N1	92.28 (9)	C22—C27—C30	123.4 (4)
O6—Cu2—N1	99.40 (9)	C23—C28—H28A	109.5
O8—Cu2—N1	93.61 (10)	C23—C28—H28B	109.5
C1—O1—Cu1	122.58 (19)	C23—C28—H28C	109.5
C1—O2—Cu2	120.58 (19)	H28A—C28—H28B	109.5
C11—O3—Cu2	123.63 (18)	H28A—C28—H28C	109.5
C11—O4—Cu1	121.18 (18)	H28B—C28—H28C	109.5
C21—O5—Cu1	123.2 (2)	C25—C29—H29A	109.5
C21—O6—Cu2	121.9 (2)	C25—C29—H29B	109.5
C31—O7—Cu1	122.6 (2)	C25—C29—H29C	109.5
C31—O8—Cu2	122.2 (2)	H29A—C29—H29B	109.5
C41—N1—Cu2	119.8 (2)	H29A—C29—H29C	109.5
C45—N1—Cu2	122.4 (2)	H29B—C29—H29C	109.5
C45—N1—C41	117.6 (3)	C27—C30—H30A	109.5
C46—N2—H2A	120.0	C27—C30—H30B	109.5
C46—N2—H2B	120.0	C27—C30—H30C	109.5
H2A—N2—H2B	120.0	H30A—C30—H30B	109.5
C47—N3—Cu1	117.9 (2)	H30A—C30—H30C	109.5
C51—N3—Cu1	124.7 (2)	H30B—C30—H30C	109.5
C51—N3—C47	117.4 (3)	O7—C31—O8	123.6 (3)
C52—N4—H4A	120.0	O7—C31—C32	118.8 (3)
C52—N4—H4B	120.0	O8—C31—C32	117.5 (3)
H4A—N4—H4B	120.0	C33—C32—C31	120.3 (3)
O1—C1—C2	116.5 (3)	C33—C32—C37	119.2 (3)
O2—C1—O1	125.7 (3)	C37—C32—C31	120.5 (3)
O2—C1—C2	117.8 (3)	C32—C33—C38	123.6 (4)
C3—C2—C1	119.8 (3)	C34—C33—C32	118.1 (4)
C3—C2—C7	121.3 (3)	C34—C33—C38	118.3 (4)
C7—C2—C1	118.8 (3)	C33—C34—H34	118.2
C2—C3—C4	117.6 (4)	C35—C34—C33	123.6 (4)
C2—C3—C8	121.8 (3)	C35—C34—H34	118.2
C4—C3—C8	120.6 (4)	C34—C35—C36	117.4 (4)
C3—C4—H4	118.9	C34—C35—C39	121.7 (5)
C5—C4—C3	122.2 (4)	C36—C35—C39	120.8 (6)
C5—C4—H4	118.9	C35—C36—H36	118.8
C4—C5—C9	119.4 (5)	C37—C36—C35	122.5 (5)
C6—C5—C4	118.6 (3)	C37—C36—H36	118.8
C6—C5—C9	122.0 (4)	C32—C37—C40	123.3 (4)
C5—C6—C7	122.7 (4)	C36—C37—C32	119.2 (4)
C5—C6—H6	118.7	C36—C37—C40	117.5 (4)
C7—C6—H6	118.7	C33—C38—H38A	109.5
C2—C7—C10	121.6 (3)	C33—C38—H38B	109.5
C6—C7—C2	117.6 (4)	C33—C38—H38C	109.5
C6—C7—C10	120.8 (4)	H38A—C38—H38B	109.5
C3—C8—H8A	109.5	H38A—C38—H38C	109.5
C3—C8—H8B	109.5	H38B—C38—H38C	109.5
C3—C8—H8C	109.5	C35—C39—H39A	109.5
H8A—C8—H8B	109.5	C35—C39—H39B	109.5
H8A—C8—H8C	109.5	C35—C39—H39C	109.5
H8B—C8—H8C	109.5	H39A—C39—H39B	109.5
C5—C9—H9A	109.5	H39A—C39—H39C	109.5
C5—C9—H9B	109.5	H39B—C39—H39C	109.5
C5—C9—H9C	109.5	C37—C40—H40A	109.5
H9A—C9—H9B	109.5	C37—C40—H40B	109.5
H9A—C9—H9C	109.5	C37—C40—H40C	109.5
H9B—C9—H9C	109.5	H40A—C40—H40B	109.5
C7—C10—H10A	109.5	H40A—C40—H40C	109.5
C7—C10—H10B	109.5	H40B—C40—H40C	109.5
C7—C10—H10C	109.5	N1—C41—C42	123.0 (3)
H10A—C10—H10B	109.5	N1—C41—H41	118.5
H10A—C10—H10C	109.5	C42—C41—H41	118.5
H10B—C10—H10C	109.5	C41—C42—C46	116.9 (3)
O3—C11—O4	124.9 (3)	C43—C42—C41	118.3 (3)
O3—C11—C12	116.8 (2)	C43—C42—C46	124.8 (3)
O4—C11—C12	118.3 (3)	C42—C43—H43	120.2
C13—C12—C11	119.1 (3)	C44—C43—C42	119.5 (3)
C17—C12—C11	120.4 (2)	C44—C43—H43	120.2
C17—C12—C13	120.4 (3)	C43—C44—C45	118.6 (3)
C12—C13—C18	122.5 (3)	C43—C44—H44	120.7
C14—C13—C12	117.8 (3)	C45—C44—H44	120.7
C14—C13—C18	119.7 (3)	N1—C45—C44	123.0 (3)
C13—C14—H14	118.5	N1—C45—H45	118.5
C15—C14—C13	122.9 (3)	C44—C45—H45	118.5
C15—C14—H14	118.5	O9—C46—N2	123.0 (3)
C14—C15—C19	120.6 (4)	O9—C46—C42	120.4 (3)
C16—C15—C14	117.9 (3)	N2—C46—C42	116.5 (3)
C16—C15—C19	121.5 (4)	N3—C47—C48	124.0 (3)
C15—C16—C17	122.9 (3)	N3—C47—H47	118.0
C15—C16—H16	118.5	C48—C47—H47	118.0
C17—C16—H16	118.5	C47—C48—C49	117.4 (3)
C12—C17—C20	122.6 (3)	C47—C48—C52	118.1 (3)
C16—C17—C12	118.1 (3)	C49—C48—C52	124.5 (3)
C16—C17—C20	119.2 (3)	C48—C49—H49	120.5
C13—C18—H18A	109.5	C50—C49—C48	118.9 (3)
C13—C18—H18B	109.5	C50—C49—H49	120.5
C13—C18—H18C	109.5	C49—C50—C51	119.3 (3)
H18A—C18—H18B	109.5	C49—C50—H50	120.4
H18A—C18—H18C	109.5	C51—C50—H50	120.4
H18B—C18—H18C	109.5	N3—C51—C50	123.0 (3)
C15—C19—H19A	109.5	N3—C51—H51	118.5
C15—C19—H19B	109.5	C50—C51—H51	118.5
C15—C19—H19C	109.5	O10—C52—N4	122.6 (3)
H19A—C19—H19B	109.5	O10—C52—C48	120.1 (3)
H19A—C19—H19C	109.5	N4—C52—C48	117.3 (3)
O1—Cu1—Cu2—O2	−10.92 (9)	C1—C2—C3—C4	179.0 (3)
O1—Cu1—Cu2—O3	171.40 (11)	C1—C2—C3—C8	−2.2 (6)
O1—Cu1—Cu2—O6	80.98 (10)	C7—C2—C3—C4	0.9 (6)
O1—Cu1—Cu2—O8	−100.30 (10)	C7—C2—C3—C8	179.7 (4)
O4—Cu1—Cu2—O2	168.21 (10)	C1—C2—C7—C6	−177.6 (3)
O4—Cu1—Cu2—O3	−9.47 (11)	C1—C2—C7—C10	−1.0 (5)
O4—Cu1—Cu2—O6	−99.89 (10)	C3—C2—C7—C6	0.6 (5)
O4—Cu1—Cu2—O8	78.84 (10)	C3—C2—C7—C10	177.1 (4)
O5—Cu1—Cu2—O2	−104.16 (10)	C2—C3—C4—C5	−0.8 (6)
O5—Cu1—Cu2—O3	78.16 (11)	C8—C3—C4—C5	−179.6 (4)
O5—Cu1—Cu2—O6	−12.25 (11)	C6—C5—C4—C3	−0.8 (6)
O5—Cu1—Cu2—O8	166.47 (10)	C9—C5—C4—C3	−180.0 (4)
O7—Cu1—Cu2—O2	76.04 (10)	C4—C5—C6—C7	2.4 (7)
O7—Cu1—Cu2—O3	−101.64 (10)	C9—C5—C6—C7	−178.5 (4)
O7—Cu1—Cu2—O6	167.94 (10)	C2—C7—C6—C5	−2.3 (6)
O7—Cu1—Cu2—O8	−13.33 (9)	C10—C7—C6—C5	−178.9 (4)
Cu2—Cu1—O1—C1	16.1 (2)	C13—C12—C11—O3	49.5 (4)
O4—Cu1—O1—C1	12.1 (6)	C13—C12—C11—O4	−130.2 (3)
O5—Cu1—O1—C1	99.8 (2)	C17—C12—C11—O3	−127.3 (3)
O7—Cu1—O1—C1	−68.8 (2)	C17—C12—C11—O4	53.0 (5)
N3—Cu1—O1—C1	−163.7 (2)	C11—C12—C13—C14	−177.5 (3)
Cu2—Cu1—O4—C11	10.9 (2)	C11—C12—C13—C18	1.6 (6)
O1—Cu1—O4—C11	15.0 (6)	C17—C12—C13—C14	−0.7 (5)
O5—Cu1—O4—C11	−73.4 (2)	C17—C12—C13—C18	178.4 (4)
O7—Cu1—O4—C11	95.2 (2)	C11—C12—C17—C16	176.5 (3)
N3—Cu1—O4—C11	−169.3 (2)	C11—C12—C17—C20	0.4 (6)
Cu2—Cu1—O5—C21	11.1 (3)	C13—C12—C17—C16	−0.2 (5)
O1—Cu1—O5—C21	−71.1 (3)	C13—C12—C17—C20	−176.4 (4)
O4—Cu1—O5—C21	96.6 (3)	C12—C13—C14—C15	1.2 (6)
O7—Cu1—O5—C21	12.1 (7)	C18—C13—C14—C15	−177.9 (4)
N3—Cu1—O5—C21	−165.4 (3)	C16—C15—C14—C13	−0.7 (6)
Cu2—Cu1—O7—C31	13.6 (2)	C19—C15—C14—C13	177.8 (4)
O1—Cu1—O7—C31	96.4 (2)	C14—C15—C16—C17	−0.3 (6)
O5—Cu1—O7—C31	12.6 (7)	C19—C15—C16—C17	−178.9 (4)
O4—Cu1—O7—C31	−71.4 (2)	C12—C17—C16—C15	0.8 (6)
N3—Cu1—O7—C31	−169.9 (2)	C20—C17—C16—C15	177.0 (4)
O1—Cu1—N3—C47	35.0 (2)	O6—C21—O5—Cu1	−0.3 (5)
O1—Cu1—N3—C51	−146.3 (3)	C22—C21—O5—Cu1	−176.7 (2)
O4—Cu1—N3—C47	−144.1 (2)	O5—C21—C22—C23	153.9 (3)
O4—Cu1—N3—C51	34.6 (3)	O5—C21—C22—C27	−22.3 (5)
O5—Cu1—N3—C47	127.9 (2)	O6—C21—C22—C23	−22.6 (5)
O5—Cu1—N3—C51	−53.4 (3)	O6—C21—C22—C27	161.2 (3)
O7—Cu1—N3—C47	−51.6 (2)	C21—C22—C23—C24	−173.5 (4)
O7—Cu1—N3—C51	127.1 (3)	C21—C22—C23—C28	7.8 (6)
Cu1—Cu2—O2—C1	9.9 (2)	C27—C22—C23—C24	2.8 (6)
O3—Cu2—O2—C1	22.1 (7)	C27—C22—C23—C28	−175.9 (4)
O6—Cu2—O2—C1	−73.5 (2)	C21—C22—C27—C26	174.1 (3)
O8—Cu2—O2—C1	93.3 (2)	C21—C22—C27—C30	−5.8 (6)
N1—Cu2—O2—C1	−173.2 (2)	C23—C22—C27—C26	−2.2 (5)
Cu1—Cu2—O3—C11	11.8 (3)	C23—C22—C27—C30	177.8 (4)
O2—Cu2—O3—C11	−0.4 (8)	C25—C24—C23—C22	−0.5 (8)
O6—Cu2—O3—C11	95.4 (3)	C25—C24—C23—C28	178.3 (5)
O8—Cu2—O3—C11	−71.7 (3)	C23—C24—C25—C26	−2.5 (8)
N1—Cu2—O3—C11	−165.3 (3)	C23—C24—C25—C29	176.6 (5)
Cu1—Cu2—O6—C21	18.6 (3)	C27—C26—C25—C24	3.2 (7)
O2—Cu2—O6—C21	104.4 (3)	C27—C26—C25—C29	−175.9 (4)
O3—Cu2—O6—C21	−64.6 (3)	C25—C26—C27—C22	−0.9 (6)
O8—Cu2—O6—C21	13.0 (6)	C25—C26—C27—C30	179.1 (4)
N1—Cu2—O6—C21	−156.9 (3)	O7—C31—C32—C33	−32.4 (4)
Cu1—Cu2—O8—C31	18.5 (2)	O7—C31—C32—C37	146.7 (3)
O2—Cu2—O8—C31	−67.6 (2)	O8—C31—C32—C33	148.2 (3)
O3—Cu2—O8—C31	102.0 (2)	O8—C31—C32—C37	−32.6 (4)
O6—Cu2—O8—C31	24.1 (6)	C31—C32—C33—C34	−179.0 (4)
N1—Cu2—O8—C31	−165.9 (2)	C31—C32—C33—C38	−0.1 (6)
O2—Cu2—N1—C41	168.5 (2)	C37—C32—C33—C34	1.8 (5)
O2—Cu2—N1—C45	−15.9 (3)	C37—C32—C33—C38	−179.3 (4)
O3—Cu2—N1—C41	−14.4 (3)	C31—C32—C37—C36	179.1 (4)
O3—Cu2—N1—C45	161.2 (3)	C31—C32—C37—C40	−3.7 (6)
O6—Cu2—N1—C41	75.6 (3)	C33—C32—C37—C36	−1.8 (6)
O6—Cu2—N1—C45	−108.8 (3)	C33—C32—C37—C40	175.5 (4)
O8—Cu2—N1—C41	−102.1 (3)	C35—C34—C33—C32	−0.3 (8)
O8—Cu2—N1—C45	73.5 (3)	C35—C34—C33—C38	−179.3 (5)
Cu1—O1—C1—O2	−14.3 (4)	C33—C34—C35—C36	−1.3 (9)
Cu1—O1—C1—C2	165.4 (2)	C33—C34—C35—C39	−179.6 (6)
Cu2—O2—C1—O1	−0.7 (4)	C34—C35—C36—C37	1.4 (9)
Cu2—O2—C1—C2	179.6 (2)	C39—C35—C36—C37	179.6 (6)
Cu2—O3—C11—O4	−7.4 (5)	C32—C37—C36—C35	0.1 (8)
Cu2—O3—C11—C12	172.9 (2)	C40—C37—C36—C35	−177.3 (5)
Cu1—O4—C11—O3	−5.7 (4)	N1—C41—C42—C43	−1.5 (5)
Cu1—O4—C11—C12	174.0 (2)	N1—C41—C42—C46	179.3 (3)
Cu2—O6—C21—O5	−16.6 (5)	C41—C42—C43—C44	0.3 (5)
Cu2—O6—C21—C22	159.6 (2)	C46—C42—C43—C44	179.5 (3)
Cu1—O7—C31—O8	−3.9 (4)	C41—C42—C46—O9	22.0 (4)
Cu1—O7—C31—C32	176.79 (19)	C41—C42—C46—N2	−156.7 (3)
Cu2—O8—C31—O7	−14.5 (4)	C43—C42—C46—O9	−157.2 (3)
Cu2—O8—C31—C32	164.9 (2)	C43—C42—C46—N2	24.1 (5)
Cu2—N1—C41—C42	177.1 (2)	C42—C43—C44—C45	0.9 (6)
C45—N1—C41—C42	1.3 (5)	N1—C45—C44—C43	−1.1 (6)
Cu2—N1—C45—C44	−175.6 (3)	C49—C48—C47—N3	−0.2 (5)
C41—N1—C45—C44	0.0 (5)	C52—C48—C47—N3	177.5 (3)
Cu1—N3—C47—C48	179.3 (2)	C47—C48—C49—C50	−0.4 (5)
C51—N3—C47—C48	0.5 (5)	C52—C48—C49—C50	−178.0 (3)
Cu1—N3—C51—C50	−178.9 (3)	C47—C48—C52—O10	−22.2 (5)
C47—N3—C51—C50	−0.2 (5)	C47—C48—C52—N4	158.1 (3)
O1—C1—C2—C3	−79.3 (4)	C49—C48—C52—O10	155.3 (3)
O1—C1—C2—C7	98.9 (4)	C49—C48—C52—N4	−24.4 (5)
O2—C1—C2—C3	100.5 (4)	C48—C49—C50—C51	0.8 (5)
O2—C1—C2—C7	−81.3 (4)	C49—C50—C51—N3	−0.5 (5)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2A···O10^i	0.86	2.06	2.906 (4)	170
N4—H4A···O9^ii	0.86	2.10	2.955 (4)	173
N4—H4B···O9^iii	0.86	2.44	3.228 (4)	153
C50—H50···O8^iii	0.93	2.54	3.448 (4)	166

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