Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804017295/lh6241sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804017295/lh6241Isup2.hkl |
CCDC reference: 248743
Key indicators
- Single-crystal X-ray study
- T = 238 K
- Mean (C-C) = 0.012 Å
- Disorder in solvent or counterion
- R factor = 0.051
- wR factor = 0.149
- Data-to-parameter ratio = 9.7
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry ..... 98 PerFit PLAT113_ALERT_2_B ADDSYM Suggests Possible Pseudo/New Spacegroup . P-1
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.681 1.000 Tmin' and Tmax expected: 0.853 0.979 RR' = 0.782 Please check that your absorption correction is appropriate. PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.78 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.98 PLAT216_ALERT_3_C Disordered F24A (An/Solv) ADP max/min Ratio 6.80 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.74 Ratio PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors for F21A PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors for F22 PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors for F23 PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors for F24A PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors for F12A PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors for F12B PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors for F13B PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors for F14A PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors for F24 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors for B2 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors for B1 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors for C1 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors for C3 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 30.00 Perc. PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 12
Alert level G 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 25.09 From the CIF: _reflns_number_total 6750 Count of symmetry unique reflns 4268 Completeness (_total/calc) 158.15% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2482 Fraction of Friedel pairs measured 0.582 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 21 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 16 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 2000); cell refinement: SAINT-Plus (Bruker, 2000); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996) and ORTEP-32 (Farrugia, 1997); software used to prepare material for publication: SHELXTL (Bruker, 2000).
[Cu(C20H22N4O2)2](BF4)2·2C2H3N | Z = 1 |
Mr = 1020.10 | F(000) = 527 |
Triclinic, P1 | Dx = 1.408 Mg m−3 |
Hall symbol: P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 9.2286 (5) Å | Cell parameters from 1009 reflections |
b = 11.4896 (6) Å | θ = 2.8–19.9° |
c = 12.0277 (7) Å | µ = 0.54 mm−1 |
α = 80.517 (4)° | T = 238 K |
β = 82.803 (4)° | Block, purple |
γ = 73.690 (4)° | 0.29 × 0.22 × 0.04 mm |
V = 1203.07 (11) Å3 |
Bruker SMART CCD area-detector diffractometer | 6750 independent reflections |
Radiation source: fine-focus sealed tube | 5698 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.039 |
φ and ω scans | θmax = 25.1°, θmin = 1.7° |
Absorption correction: multi-scan (SADABS; Blessing, 1995) | h = −11→10 |
Tmin = 0.681, Tmax = 1.00 | k = −13→13 |
13054 measured reflections | l = −11→14 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.051 | H-atom parameters constrained |
wR(F2) = 0.149 | w = 1/[σ2(Fo2) + (0.093P)2 + 0.5665P] where P = (Fo2 + 2Fc2)/3 |
S = 1.00 | (Δ/σ)max < 0.001 |
6750 reflections | Δρmax = 0.39 e Å−3 |
697 parameters | Δρmin = −0.32 e Å−3 |
23 restraints | Absolute structure: Flack (1983), 2484 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.019 (17) |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cu | 0.83136 (11) | 0.44447 (8) | 0.99675 (8) | 0.03204 (19) | |
O51 | 0.8173 (5) | 0.4784 (4) | 0.7856 (4) | 0.0417 (12) | |
O53 | 1.1735 (5) | 0.2545 (4) | 0.7231 (4) | 0.0453 (11) | |
O61 | 0.8634 (5) | 0.4445 (4) | 1.1986 (4) | 0.0379 (11) | |
O63 | 0.4662 (5) | 0.5761 (5) | 1.2875 (4) | 0.0538 (13) | |
N11 | 0.4550 (6) | 0.3606 (5) | 1.1925 (5) | 0.0364 (14) | |
N13 | 0.6316 (6) | 0.4117 (5) | 1.0656 (5) | 0.0341 (14) | |
N21 | 0.6577 (8) | 0.7610 (6) | 1.1366 (6) | 0.0480 (16) | |
N23 | 0.7552 (7) | 0.6150 (5) | 1.0289 (5) | 0.0366 (14) | |
N31 | 1.1777 (6) | 0.5328 (5) | 0.7833 (5) | 0.0349 (13) | |
N33 | 1.0242 (7) | 0.4848 (5) | 0.9288 (5) | 0.0373 (14) | |
N41 | 1.0239 (8) | 0.1028 (6) | 0.8831 (6) | 0.0502 (17) | |
N43 | 0.9188 (6) | 0.2690 (5) | 0.9658 (5) | 0.0308 (13) | |
C11 | 0.4408 (8) | 0.3184 (7) | 1.0966 (6) | 0.0386 (17) | |
C12 | 0.5669 (7) | 0.4182 (6) | 1.1695 (5) | 0.0306 (15) | |
C13 | 0.5509 (7) | 0.3502 (6) | 1.0170 (6) | 0.0316 (16) | |
C14 | 0.5600 (8) | 0.3248 (7) | 0.9063 (7) | 0.0427 (18) | |
H14 | 0.6311 | 0.3472 | 0.8512 | 0.051* | |
C15 | 0.4592 (9) | 0.2648 (7) | 0.8816 (7) | 0.0464 (19) | |
H15 | 0.4640 | 0.2463 | 0.8086 | 0.056* | |
C16 | 0.3521 (9) | 0.2318 (7) | 0.9619 (8) | 0.055 (2) | |
H16 | 0.2874 | 0.1911 | 0.9417 | 0.066* | |
C17 | 0.3390 (8) | 0.2573 (7) | 1.0698 (7) | 0.0442 (19) | |
H17 | 0.2662 | 0.2355 | 1.1236 | 0.053* | |
C18 | 0.3603 (8) | 0.3484 (7) | 1.2991 (6) | 0.0500 (19) | |
H18A | 0.2850 | 0.4243 | 1.3063 | 0.075* | |
H18B | 0.4226 | 0.3280 | 1.3614 | 0.075* | |
H18C | 0.3115 | 0.2848 | 1.2992 | 0.075* | |
C21 | 0.6726 (10) | 0.8223 (7) | 1.0273 (7) | 0.050 (2) | |
C22 | 0.7103 (8) | 0.6400 (7) | 1.1308 (7) | 0.0391 (17) | |
C23 | 0.7367 (8) | 0.7301 (6) | 0.9582 (6) | 0.0383 (17) | |
C24 | 0.7770 (9) | 0.7571 (7) | 0.8465 (7) | 0.0472 (19) | |
H24 | 0.8221 | 0.6956 | 0.8018 | 0.057* | |
C25 | 0.7482 (11) | 0.8815 (8) | 0.8007 (8) | 0.066 (3) | |
H25 | 0.7696 | 0.9045 | 0.7239 | 0.079* | |
C26 | 0.6864 (14) | 0.9704 (8) | 0.8735 (8) | 0.084 (3) | |
H26 | 0.6726 | 1.0523 | 0.8432 | 0.101* | |
C27 | 0.6458 (13) | 0.9441 (7) | 0.9848 (8) | 0.073 (3) | |
H27 | 0.6022 | 1.0053 | 1.0301 | 0.088* | |
C28 | 0.5926 (12) | 0.8223 (8) | 1.2362 (8) | 0.076 (3) | |
H28A | 0.6155 | 0.7652 | 1.3035 | 0.114* | |
H28B | 0.4848 | 0.8523 | 1.2338 | 0.114* | |
H28C | 0.6351 | 0.8896 | 1.2363 | 0.114* | |
C31 | 1.2146 (8) | 0.5754 (6) | 0.8747 (7) | 0.0388 (18) | |
C32 | 1.0600 (7) | 0.4807 (6) | 0.8190 (6) | 0.0322 (15) | |
C33 | 1.1169 (8) | 0.5454 (6) | 0.9676 (6) | 0.0354 (17) | |
C34 | 1.1236 (8) | 0.5787 (6) | 1.0731 (6) | 0.0375 (17) | |
H34 | 1.0580 | 0.5611 | 1.1349 | 0.045* | |
C35 | 1.2290 (9) | 0.6376 (7) | 1.0824 (7) | 0.048 (2) | |
H35 | 1.2366 | 0.6591 | 1.1523 | 0.058* | |
C36 | 1.3259 (8) | 0.6667 (7) | 0.9908 (7) | 0.049 (2) | |
H36 | 1.3971 | 0.7067 | 1.0008 | 0.059* | |
C37 | 1.3190 (8) | 0.6373 (7) | 0.8840 (7) | 0.0438 (18) | |
H37 | 1.3821 | 0.6586 | 0.8221 | 0.053* | |
C38 | 1.2574 (8) | 0.5400 (8) | 0.6709 (6) | 0.0483 (18) | |
H38A | 1.3549 | 0.4816 | 0.6721 | 0.072* | |
H38B | 1.2701 | 0.6209 | 0.6485 | 0.072* | |
H38C | 1.1995 | 0.5223 | 0.6179 | 0.072* | |
C41 | 0.9837 (9) | 0.0635 (7) | 0.9927 (8) | 0.049 (2) | |
C42 | 0.9854 (8) | 0.2273 (6) | 0.8688 (6) | 0.0363 (16) | |
C43 | 0.9161 (9) | 0.1685 (7) | 1.0432 (7) | 0.0440 (19) | |
C44 | 0.8579 (9) | 0.1564 (7) | 1.1593 (7) | 0.0451 (18) | |
H44 | 0.8126 | 0.2236 | 1.1971 | 0.054* | |
C45 | 0.8740 (9) | 0.0383 (8) | 1.2106 (8) | 0.059 (2) | |
H45 | 0.8322 | 0.0273 | 1.2848 | 0.071* | |
C46 | 0.9461 (12) | −0.0648 (8) | 1.1623 (9) | 0.073 (3) | |
H46 | 0.9589 | −0.1417 | 1.2050 | 0.087* | |
C47 | 0.9988 (11) | −0.0540 (7) | 1.0515 (8) | 0.064 (2) | |
H47 | 1.0437 | −0.1229 | 1.0159 | 0.077* | |
C48 | 1.0941 (12) | 0.0225 (8) | 0.7937 (8) | 0.075 (3) | |
H48A | 1.2013 | 0.0139 | 0.7837 | 0.113* | |
H48B | 1.0501 | 0.0587 | 0.7237 | 0.113* | |
H48C | 1.0759 | −0.0567 | 0.8164 | 0.113* | |
C51 | 0.9746 (7) | 0.4348 (6) | 0.7499 (5) | 0.0361 (14) | |
H51 | 0.9913 | 0.4699 | 0.6710 | 0.043* | |
C52 | 0.7200 (9) | 0.5290 (8) | 0.6936 (8) | 0.057 (2) | |
H52A | 0.7416 | 0.4726 | 0.6392 | 0.085* | |
H52B | 0.7382 | 0.6052 | 0.6579 | 0.085* | |
H52C | 0.6158 | 0.5425 | 0.7230 | 0.085* | |
C53 | 1.0159 (7) | 0.2965 (6) | 0.7561 (5) | 0.0382 (14) | |
H53 | 0.9595 | 0.2762 | 0.7015 | 0.046* | |
C54 | 1.2109 (11) | 0.2474 (9) | 0.6037 (8) | 0.071 (3) | |
H54A | 1.1533 | 0.3201 | 0.5610 | 0.106* | |
H54B | 1.1872 | 0.1771 | 0.5851 | 0.106* | |
H54C | 1.3171 | 0.2404 | 0.5857 | 0.106* | |
C61 | 0.7319 (7) | 0.5386 (6) | 1.2290 (5) | 0.0354 (13) | |
H61 | 0.7514 | 0.5705 | 1.2948 | 0.042* | |
C62 | 0.9465 (9) | 0.3728 (8) | 1.2904 (7) | 0.052 (2) | |
H62A | 0.8849 | 0.3271 | 1.3386 | 0.078* | |
H62B | 0.9741 | 0.4259 | 1.3330 | 0.078* | |
H62C | 1.0365 | 0.3174 | 1.2612 | 0.078* | |
C63 | 0.5988 (7) | 0.4815 (6) | 1.2622 (6) | 0.0424 (15) | |
H63 | 0.6204 | 0.4216 | 1.3302 | 0.051* | |
C64 | 0.4425 (11) | 0.5881 (10) | 1.4045 (8) | 0.082 (3) | |
H64A | 0.5278 | 0.6079 | 1.4274 | 0.123* | |
H64B | 0.4315 | 0.5124 | 1.4473 | 0.123* | |
H64C | 0.3524 | 0.6522 | 1.4177 | 0.123* | |
B1 | 0.6992 (9) | 0.2281 (7) | 0.5516 (7) | 0.047 (2) | |
F11 | 0.7056 (8) | 0.1937 (6) | 0.4439 (5) | 0.0925 (19) | |
F12A | 0.616 (3) | 0.3438 (13) | 0.5413 (19) | 0.137 (7) | 0.50 |
F12B | 0.5657 (19) | 0.278 (3) | 0.5883 (17) | 0.163 (9) | 0.50 |
F13A | 0.613 (3) | 0.164 (2) | 0.6236 (13) | 0.118 (6) | 0.50 |
F13B | 0.766 (3) | 0.1239 (16) | 0.6159 (14) | 0.141 (7) | 0.50 |
F14A | 0.824 (3) | 0.202 (3) | 0.590 (3) | 0.205 (14) | 0.50 |
F14B | 0.803 (3) | 0.296 (2) | 0.5437 (13) | 0.122 (8) | 0.50 |
B2 | 0.9639 (7) | 0.6536 (5) | 0.4464 (5) | 0.073 (3) | |
F21 | 0.9411 (18) | 0.7083 (11) | 0.5388 (9) | 0.107 (8) | 0.50 |
F22 | 1.008 (2) | 0.5331 (6) | 0.4747 (10) | 0.119 (9) | 0.50 |
F23 | 0.8364 (14) | 0.6845 (17) | 0.3951 (15) | 0.154 (13) | 0.50 |
F24 | 1.0718 (17) | 0.6896 (14) | 0.3764 (12) | 0.159 (10) | 0.50 |
F21A | 0.9727 (18) | 0.7141 (15) | 0.5293 (13) | 0.160 (13) | 0.50 |
F22A | 1.0540 (15) | 0.5401 (8) | 0.4635 (15) | 0.108 (8) | 0.50 |
F23A | 0.8216 (9) | 0.6479 (15) | 0.4461 (14) | 0.107 (6) | 0.50 |
F24A | 1.007 (2) | 0.7096 (17) | 0.3476 (11) | 0.32 (3) | 0.50 |
N1 | 0.4140 (15) | 0.8102 (12) | 0.6143 (11) | 0.133 (5) | |
C1 | 0.4842 (14) | 0.8691 (10) | 0.5744 (10) | 0.081 (3) | |
C2 | 0.5865 (13) | 0.9390 (11) | 0.5110 (12) | 0.092 (3) | |
H2A | 0.5440 | 0.9824 | 0.4423 | 0.137* | |
H2B | 0.6832 | 0.8839 | 0.4932 | 0.137* | |
H2C | 0.5993 | 0.9964 | 0.5562 | 0.137* | |
N3 | 0.2590 (17) | 1.0665 (13) | 0.3434 (11) | 0.137 (5) | |
C3 | 0.1802 (14) | 1.0173 (11) | 0.3990 (11) | 0.084 (3) | |
C4 | 0.0850 (14) | 0.9544 (13) | 0.4705 (12) | 0.104 (4) | |
H4A | −0.0094 | 1.0115 | 0.4897 | 0.155* | |
H4B | 0.1333 | 0.9153 | 0.5382 | 0.155* | |
H4C | 0.0665 | 0.8937 | 0.4321 | 0.155* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu | 0.0349 (3) | 0.0305 (3) | 0.0296 (4) | −0.0093 (2) | 0.0015 (2) | −0.0032 (2) |
O51 | 0.035 (2) | 0.048 (3) | 0.038 (3) | −0.006 (2) | 0.0002 (19) | −0.004 (2) |
O53 | 0.038 (2) | 0.057 (3) | 0.036 (3) | −0.005 (2) | 0.0044 (18) | −0.013 (2) |
O61 | 0.034 (2) | 0.049 (3) | 0.028 (2) | −0.006 (2) | −0.0068 (17) | −0.0027 (19) |
O63 | 0.041 (3) | 0.072 (3) | 0.046 (3) | −0.011 (2) | 0.012 (2) | −0.024 (3) |
N11 | 0.034 (3) | 0.047 (3) | 0.031 (3) | −0.016 (3) | 0.003 (2) | −0.009 (2) |
N13 | 0.032 (3) | 0.037 (3) | 0.033 (4) | −0.012 (3) | 0.000 (3) | −0.003 (3) |
N21 | 0.057 (4) | 0.041 (3) | 0.041 (4) | −0.003 (3) | −0.002 (3) | −0.009 (3) |
N23 | 0.037 (3) | 0.036 (3) | 0.033 (4) | −0.006 (3) | −0.004 (3) | −0.002 (3) |
N31 | 0.037 (3) | 0.031 (3) | 0.032 (3) | −0.005 (2) | −0.004 (2) | 0.004 (2) |
N33 | 0.035 (3) | 0.046 (4) | 0.038 (4) | −0.016 (3) | −0.006 (3) | −0.013 (3) |
N41 | 0.063 (4) | 0.034 (3) | 0.054 (4) | −0.006 (3) | −0.002 (3) | −0.019 (3) |
N43 | 0.031 (3) | 0.028 (3) | 0.033 (4) | −0.007 (2) | −0.004 (2) | −0.001 (3) |
C11 | 0.030 (4) | 0.038 (4) | 0.039 (4) | 0.003 (3) | −0.003 (3) | −0.001 (3) |
C12 | 0.022 (3) | 0.043 (4) | 0.022 (3) | −0.001 (3) | −0.002 (2) | −0.003 (3) |
C13 | 0.032 (4) | 0.030 (3) | 0.029 (4) | −0.006 (3) | −0.001 (3) | 0.003 (3) |
C14 | 0.042 (4) | 0.036 (4) | 0.049 (5) | −0.009 (3) | −0.002 (3) | −0.004 (3) |
C15 | 0.047 (4) | 0.037 (4) | 0.053 (5) | 0.000 (3) | −0.016 (3) | −0.012 (3) |
C16 | 0.047 (4) | 0.044 (4) | 0.079 (7) | −0.014 (4) | −0.017 (4) | −0.013 (4) |
C17 | 0.032 (3) | 0.047 (4) | 0.055 (5) | −0.015 (3) | −0.004 (3) | −0.003 (4) |
C18 | 0.044 (4) | 0.063 (4) | 0.037 (4) | −0.013 (3) | 0.000 (3) | 0.007 (3) |
C21 | 0.062 (5) | 0.041 (4) | 0.046 (5) | −0.005 (4) | −0.008 (4) | −0.014 (4) |
C22 | 0.039 (4) | 0.038 (4) | 0.040 (4) | −0.006 (3) | −0.006 (3) | −0.009 (3) |
C23 | 0.046 (4) | 0.032 (4) | 0.035 (4) | −0.009 (3) | −0.007 (3) | 0.001 (3) |
C24 | 0.069 (5) | 0.037 (4) | 0.031 (4) | −0.006 (3) | −0.007 (3) | −0.005 (3) |
C25 | 0.094 (7) | 0.041 (5) | 0.049 (5) | −0.003 (4) | −0.022 (4) | 0.017 (4) |
C26 | 0.149 (10) | 0.035 (4) | 0.059 (7) | −0.008 (5) | −0.018 (6) | 0.001 (4) |
C27 | 0.119 (8) | 0.035 (4) | 0.054 (6) | 0.002 (4) | −0.004 (5) | −0.015 (4) |
C28 | 0.105 (7) | 0.063 (6) | 0.060 (6) | −0.010 (5) | 0.002 (5) | −0.036 (5) |
C31 | 0.036 (4) | 0.029 (4) | 0.050 (5) | −0.009 (3) | 0.002 (3) | −0.003 (3) |
C32 | 0.036 (4) | 0.032 (3) | 0.028 (4) | −0.009 (3) | −0.004 (3) | 0.000 (3) |
C33 | 0.039 (4) | 0.031 (4) | 0.033 (4) | −0.007 (3) | 0.000 (3) | −0.002 (3) |
C34 | 0.053 (4) | 0.036 (4) | 0.025 (4) | −0.016 (3) | −0.002 (3) | 0.001 (3) |
C35 | 0.055 (5) | 0.039 (4) | 0.056 (5) | −0.010 (4) | −0.022 (4) | −0.012 (4) |
C36 | 0.036 (4) | 0.044 (4) | 0.070 (6) | −0.013 (3) | −0.006 (3) | −0.006 (4) |
C37 | 0.040 (4) | 0.043 (4) | 0.046 (5) | −0.011 (3) | −0.003 (3) | −0.002 (3) |
C38 | 0.042 (4) | 0.069 (5) | 0.036 (4) | −0.022 (4) | 0.006 (3) | −0.005 (3) |
C41 | 0.057 (5) | 0.040 (4) | 0.048 (5) | −0.008 (4) | 0.000 (3) | −0.011 (3) |
C42 | 0.039 (4) | 0.036 (4) | 0.034 (4) | −0.014 (3) | 0.002 (3) | −0.003 (3) |
C43 | 0.045 (4) | 0.040 (4) | 0.050 (5) | −0.011 (4) | −0.006 (4) | −0.013 (4) |
C44 | 0.049 (4) | 0.043 (4) | 0.041 (4) | −0.012 (3) | −0.005 (3) | 0.000 (3) |
C45 | 0.063 (5) | 0.051 (5) | 0.059 (5) | −0.014 (4) | −0.011 (4) | 0.008 (4) |
C46 | 0.100 (7) | 0.039 (5) | 0.071 (7) | −0.012 (5) | −0.016 (5) | 0.009 (4) |
C47 | 0.092 (6) | 0.035 (4) | 0.054 (6) | 0.000 (4) | −0.006 (5) | −0.006 (4) |
C48 | 0.107 (7) | 0.050 (5) | 0.065 (6) | −0.013 (5) | 0.022 (5) | −0.033 (4) |
C51 | 0.034 (3) | 0.048 (4) | 0.025 (3) | −0.012 (3) | 0.005 (2) | −0.006 (3) |
C52 | 0.049 (5) | 0.063 (5) | 0.056 (6) | −0.008 (4) | −0.019 (4) | −0.001 (4) |
C53 | 0.031 (3) | 0.041 (3) | 0.038 (4) | −0.001 (3) | 0.003 (3) | −0.014 (3) |
C54 | 0.068 (5) | 0.081 (6) | 0.057 (5) | −0.010 (4) | 0.016 (4) | −0.028 (4) |
C61 | 0.036 (3) | 0.047 (4) | 0.025 (3) | −0.009 (3) | −0.003 (2) | −0.013 (3) |
C62 | 0.046 (4) | 0.070 (5) | 0.036 (5) | −0.013 (4) | −0.016 (3) | 0.008 (4) |
C63 | 0.037 (4) | 0.050 (4) | 0.038 (4) | −0.011 (3) | 0.000 (3) | −0.001 (3) |
C64 | 0.070 (6) | 0.119 (8) | 0.056 (6) | −0.019 (6) | 0.029 (4) | −0.049 (6) |
B1 | 0.050 (6) | 0.042 (5) | 0.044 (6) | −0.004 (4) | −0.011 (4) | 0.001 (4) |
F11 | 0.127 (5) | 0.116 (5) | 0.048 (4) | −0.054 (4) | −0.006 (3) | −0.014 (3) |
F12A | 0.21 (2) | 0.053 (8) | 0.138 (17) | −0.011 (10) | −0.040 (14) | 0.006 (8) |
F12B | 0.094 (11) | 0.18 (2) | 0.150 (16) | 0.023 (13) | 0.042 (10) | 0.031 (15) |
F13A | 0.184 (18) | 0.129 (13) | 0.074 (10) | −0.103 (14) | 0.025 (10) | −0.026 (9) |
F13B | 0.22 (2) | 0.102 (12) | 0.098 (12) | −0.056 (14) | −0.065 (13) | 0.047 (9) |
F14A | 0.16 (2) | 0.20 (3) | 0.28 (4) | −0.03 (2) | −0.14 (2) | −0.06 (3) |
F14B | 0.177 (18) | 0.181 (17) | 0.069 (9) | −0.148 (16) | 0.020 (10) | −0.034 (10) |
B2 | 0.082 (10) | 0.088 (10) | 0.058 (8) | −0.040 (8) | −0.003 (7) | −0.006 (7) |
F21 | 0.123 (12) | 0.068 (10) | 0.134 (17) | −0.045 (9) | 0.052 (12) | −0.037 (10) |
F22 | 0.29 (3) | 0.049 (8) | 0.031 (7) | −0.076 (12) | −0.033 (10) | 0.019 (5) |
F23 | 0.125 (17) | 0.170 (19) | 0.16 (3) | 0.036 (14) | −0.111 (17) | −0.068 (18) |
F24 | 0.148 (14) | 0.138 (15) | 0.100 (13) | 0.037 (12) | 0.050 (12) | 0.068 (12) |
B2A | 0.082 (10) | 0.088 (10) | 0.058 (8) | −0.040 (8) | −0.003 (7) | −0.006 (7) |
F21A | 0.177 (19) | 0.125 (17) | 0.23 (3) | −0.053 (13) | −0.134 (19) | −0.049 (16) |
F22A | 0.068 (8) | 0.107 (14) | 0.146 (17) | 0.034 (8) | −0.061 (8) | −0.069 (12) |
F23A | 0.091 (10) | 0.170 (18) | 0.056 (10) | −0.011 (10) | −0.011 (7) | −0.041 (10) |
F24A | 0.35 (5) | 0.29 (4) | 0.15 (2) | 0.04 (3) | 0.05 (3) | 0.19 (2) |
N1 | 0.151 (10) | 0.124 (9) | 0.137 (10) | −0.081 (8) | −0.056 (8) | 0.054 (8) |
C1 | 0.091 (8) | 0.056 (6) | 0.090 (8) | −0.014 (6) | −0.029 (6) | 0.011 (5) |
C2 | 0.088 (8) | 0.082 (7) | 0.111 (10) | −0.029 (6) | −0.008 (7) | −0.021 (6) |
N3 | 0.163 (11) | 0.156 (11) | 0.118 (10) | −0.096 (10) | −0.011 (8) | 0.004 (8) |
C3 | 0.097 (8) | 0.075 (7) | 0.089 (8) | −0.032 (7) | −0.028 (7) | −0.007 (6) |
C4 | 0.099 (9) | 0.115 (10) | 0.104 (10) | −0.045 (8) | −0.023 (7) | 0.006 (7) |
Cu—N23 | 1.973 (6) | C34—H34 | 0.9300 |
Cu—N33 | 2.006 (6) | C35—C36 | 1.388 (11) |
Cu—N43 | 2.028 (6) | C35—H35 | 0.9300 |
Cu—N13 | 2.032 (5) | C36—C37 | 1.393 (11) |
Cu—O51 | 2.520 (5) | C36—H36 | 0.9300 |
Cu—O61 | 2.483 (4) | C37—H37 | 0.9300 |
O51—C51 | 1.431 (7) | C38—H38A | 0.9600 |
O51—C52 | 1.453 (9) | C38—H38B | 0.9600 |
O53—C53 | 1.425 (7) | C38—H38C | 0.9600 |
O53—C54 | 1.444 (10) | C41—C43 | 1.392 (11) |
O61—C62 | 1.429 (8) | C41—C47 | 1.396 (12) |
O61—C61 | 1.434 (8) | C42—C53 | 1.491 (9) |
O63—C64 | 1.420 (10) | C43—C44 | 1.431 (11) |
O63—C63 | 1.428 (8) | C44—C45 | 1.371 (11) |
N11—C12 | 1.353 (9) | C44—H44 | 0.9300 |
N11—C11 | 1.357 (10) | C45—C46 | 1.367 (12) |
N11—C18 | 1.468 (9) | C45—H45 | 0.9300 |
N13—C12 | 1.320 (9) | C46—C47 | 1.358 (13) |
N13—C13 | 1.392 (9) | C46—H46 | 0.9300 |
N21—C22 | 1.349 (10) | C47—H47 | 0.9300 |
N21—C21 | 1.395 (11) | C48—H48A | 0.9600 |
N21—C28 | 1.467 (10) | C48—H48B | 0.9600 |
N23—C22 | 1.295 (10) | C48—H48C | 0.9600 |
N23—C23 | 1.428 (9) | C51—C53 | 1.519 (8) |
N31—C32 | 1.373 (9) | C51—H51 | 0.9800 |
N31—C31 | 1.388 (10) | C52—H52A | 0.9600 |
N31—C38 | 1.458 (9) | C52—H52B | 0.9600 |
N33—C32 | 1.325 (9) | C52—H52C | 0.9600 |
N33—C33 | 1.406 (9) | C53—H53 | 0.9800 |
N41—C42 | 1.360 (9) | C54—H54A | 0.9600 |
N41—C41 | 1.362 (11) | C54—H54B | 0.9600 |
N41—C48 | 1.498 (10) | C54—H54C | 0.9600 |
N43—C42 | 1.345 (9) | C61—C63 | 1.531 (8) |
N43—C43 | 1.363 (10) | C61—H61 | 0.9800 |
C11—C13 | 1.389 (10) | C62—H62A | 0.9600 |
C11—C17 | 1.414 (10) | C62—H62B | 0.9600 |
C12—C63 | 1.527 (9) | C62—H62C | 0.9600 |
C13—C14 | 1.397 (11) | C63—H63 | 0.9800 |
C14—C15 | 1.388 (11) | C64—H64A | 0.9600 |
C14—H14 | 0.9300 | C64—H64B | 0.9600 |
C15—C16 | 1.380 (11) | C64—H64C | 0.9600 |
C15—H15 | 0.9300 | B1—F14A | 1.24 (2) |
C16—C17 | 1.360 (11) | B1—F12B | 1.262 (16) |
C16—H16 | 0.9300 | B1—F12A | 1.330 (17) |
C17—H17 | 0.9300 | B1—F13B | 1.346 (17) |
C18—H18A | 0.9600 | B1—F13A | 1.366 (15) |
C18—H18B | 0.9600 | B1—F14B | 1.381 (15) |
C18—H18C | 0.9600 | B1—F11 | 1.404 (10) |
C21—C27 | 1.372 (12) | B2—F22 | 1.327 (6) |
C21—C23 | 1.406 (11) | B2—F23 | 1.329 (6) |
C22—C61 | 1.506 (10) | B2—F21 | 1.331 (6) |
C23—C24 | 1.357 (11) | B2—F24 | 1.334 (6) |
C24—C25 | 1.408 (11) | B2—F22A | 1.334 (6) |
C24—H24 | 0.9300 | B2—F23A | 1.334 (6) |
C25—C26 | 1.406 (12) | B2—F21A | 1.328 (6) |
C25—H25 | 0.9300 | B2—F24A | 1.325 (6) |
C26—C27 | 1.353 (12) | N1—C1 | 1.081 (14) |
C26—H26 | 0.9300 | C1—C2 | 1.471 (16) |
C27—H27 | 0.9300 | C2—H2A | 0.9600 |
C28—H28A | 0.9600 | C2—H2B | 0.9600 |
C28—H28B | 0.9600 | C2—H2C | 0.9600 |
C28—H28C | 0.9600 | N3—C3 | 1.131 (15) |
C31—C37 | 1.373 (10) | C3—C4 | 1.413 (17) |
C31—C33 | 1.406 (10) | C4—H4A | 0.9600 |
C32—C51 | 1.460 (9) | C4—H4B | 0.9600 |
C33—C34 | 1.398 (10) | C4—H4C | 0.9600 |
C34—C35 | 1.355 (11) | ||
N23—Cu—N33 | 87.8 (2) | C36—C37—H37 | 121.6 |
N23—Cu—N43 | 177.4 (3) | N31—C38—H38A | 109.5 |
N33—Cu—N43 | 90.3 (2) | N31—C38—H38B | 109.5 |
N23—Cu—N13 | 89.7 (2) | H38A—C38—H38B | 109.5 |
N33—Cu—N13 | 177.4 (3) | N31—C38—H38C | 109.5 |
N43—Cu—N13 | 92.2 (2) | H38A—C38—H38C | 109.5 |
N23—Cu—O61 | 72.4 (2) | H38B—C38—H38C | 109.5 |
N33—Cu—O61 | 98.4 (2) | N41—C41—C43 | 106.2 (7) |
N43—Cu—O61 | 106.24 (19) | N41—C41—C47 | 131.4 (7) |
N13—Cu—O61 | 81.39 (19) | C43—C41—C47 | 122.4 (8) |
N23—Cu—O51 | 99.9 (2) | N43—C42—N41 | 110.2 (6) |
N33—Cu—O51 | 73.9 (2) | N43—C42—C53 | 129.7 (6) |
N43—Cu—O51 | 81.15 (19) | N41—C42—C53 | 120.1 (6) |
N13—Cu—O51 | 106.05 (19) | N43—C43—C41 | 109.2 (7) |
O61—Cu—O51 | 169.55 (15) | N43—C43—C44 | 131.6 (7) |
C51—O51—C52 | 114.5 (5) | C41—C43—C44 | 119.2 (8) |
C51—O51—Cu | 99.7 (3) | C45—C44—C43 | 115.0 (8) |
C52—O51—Cu | 145.6 (4) | C45—C44—H44 | 122.5 |
C53—O53—C54 | 115.1 (6) | C43—C44—H44 | 122.5 |
C62—O61—C61 | 115.7 (5) | C46—C45—C44 | 125.7 (9) |
C62—O61—Cu | 141.7 (4) | C46—C45—H45 | 117.1 |
C61—O61—Cu | 101.3 (3) | C44—C45—H45 | 117.1 |
C64—O63—C63 | 112.2 (6) | C47—C46—C45 | 119.5 (8) |
C12—N11—C11 | 107.4 (6) | C47—C46—H46 | 120.3 |
C12—N11—C18 | 127.6 (6) | C45—C46—H46 | 120.3 |
C11—N11—C18 | 125.0 (6) | C46—C47—C41 | 118.0 (8) |
C12—N13—C13 | 104.5 (5) | C46—C47—H47 | 121.0 |
C12—N13—Cu | 129.8 (5) | C41—C47—H47 | 121.0 |
C13—N13—Cu | 124.4 (4) | N41—C48—H48A | 109.5 |
C22—N21—C21 | 107.5 (6) | N41—C48—H48B | 109.5 |
C22—N21—C28 | 128.4 (7) | H48A—C48—H48B | 109.5 |
C21—N21—C28 | 124.1 (7) | N41—C48—H48C | 109.5 |
C22—N23—C23 | 106.2 (6) | H48A—C48—H48C | 109.5 |
C22—N23—Cu | 121.3 (5) | H48B—C48—H48C | 109.5 |
C23—N23—Cu | 132.5 (5) | O51—C51—C32 | 107.6 (5) |
C32—N31—C31 | 108.4 (6) | O51—C51—C53 | 109.2 (5) |
C32—N31—C38 | 127.4 (6) | C32—C51—C53 | 115.0 (5) |
C31—N31—C38 | 124.2 (6) | O51—C51—H51 | 108.3 |
C32—N33—C33 | 108.5 (6) | C32—C51—H51 | 108.3 |
C32—N33—Cu | 117.9 (5) | C53—C51—H51 | 108.3 |
C33—N33—Cu | 131.8 (5) | O51—C52—H52A | 109.5 |
C42—N41—C41 | 108.0 (6) | O51—C52—H52B | 109.5 |
C42—N41—C48 | 126.3 (7) | H52A—C52—H52B | 109.5 |
C41—N41—C48 | 125.7 (7) | O51—C52—H52C | 109.5 |
C42—N43—C43 | 106.5 (6) | H52A—C52—H52C | 109.5 |
C42—N43—Cu | 128.8 (5) | H52B—C52—H52C | 109.5 |
C43—N43—Cu | 124.7 (5) | O53—C53—C42 | 107.7 (5) |
N11—C11—C13 | 105.9 (6) | O53—C53—C51 | 108.4 (5) |
N11—C11—C17 | 132.2 (7) | C42—C53—C51 | 116.1 (5) |
C13—C11—C17 | 121.8 (7) | O53—C53—H53 | 108.2 |
N13—C12—N11 | 112.7 (6) | C42—C53—H53 | 108.2 |
N13—C12—C63 | 129.5 (6) | C51—C53—H53 | 108.2 |
N11—C12—C63 | 117.8 (6) | O53—C54—H54A | 109.5 |
C11—C13—N13 | 109.4 (6) | O53—C54—H54B | 109.5 |
C11—C13—C14 | 119.8 (7) | H54A—C54—H54B | 109.5 |
N13—C13—C14 | 130.7 (6) | O53—C54—H54C | 109.5 |
C15—C14—C13 | 117.5 (7) | H54A—C54—H54C | 109.5 |
C15—C14—H14 | 121.2 | H54B—C54—H54C | 109.5 |
C13—C14—H14 | 121.2 | O61—C61—C22 | 107.3 (5) |
C16—C15—C14 | 122.1 (8) | O61—C61—C63 | 108.4 (5) |
C16—C15—H15 | 119.0 | C22—C61—C63 | 115.2 (5) |
C14—C15—H15 | 119.0 | O61—C61—H61 | 108.6 |
C17—C16—C15 | 121.6 (7) | C22—C61—H61 | 108.6 |
C17—C16—H16 | 119.2 | C63—C61—H61 | 108.6 |
C15—C16—H16 | 119.2 | O61—C62—H62A | 109.5 |
C16—C17—C11 | 117.1 (7) | O61—C62—H62B | 109.5 |
C16—C17—H17 | 121.4 | H62A—C62—H62B | 109.5 |
C11—C17—H17 | 121.4 | O61—C62—H62C | 109.5 |
N11—C18—H18A | 109.5 | H62A—C62—H62C | 109.5 |
N11—C18—H18B | 109.5 | H62B—C62—H62C | 109.5 |
H18A—C18—H18B | 109.5 | O63—C63—C12 | 108.3 (5) |
N11—C18—H18C | 109.5 | O63—C63—C61 | 108.5 (5) |
H18A—C18—H18C | 109.5 | C12—C63—C61 | 113.4 (5) |
H18B—C18—H18C | 109.5 | O63—C63—H63 | 108.9 |
C27—C21—N21 | 132.7 (8) | C12—C63—H63 | 108.9 |
C27—C21—C23 | 121.6 (8) | C61—C63—H63 | 108.9 |
N21—C21—C23 | 105.5 (7) | O63—C64—H64A | 109.5 |
N23—C22—N21 | 113.3 (7) | O63—C64—H64B | 109.5 |
N23—C22—C61 | 119.9 (6) | H64A—C64—H64B | 109.5 |
N21—C22—C61 | 126.6 (6) | O63—C64—H64C | 109.5 |
C24—C23—C21 | 121.7 (7) | H64A—C64—H64C | 109.5 |
C24—C23—N23 | 130.7 (7) | H64B—C64—H64C | 109.5 |
C21—C23—N23 | 107.4 (7) | F14A—B1—F12A | 119.4 (18) |
C23—C24—C25 | 117.5 (7) | F12B—B1—F13B | 113.9 (15) |
C23—C24—H24 | 121.2 | F14A—B1—F13A | 106 (2) |
C25—C24—H24 | 121.2 | F12A—B1—F13A | 105.3 (15) |
C26—C25—C24 | 118.7 (8) | F12B—B1—F14B | 116.2 (18) |
C26—C25—H25 | 120.7 | F13B—B1—F14B | 102.7 (16) |
C24—C25—H25 | 120.7 | F14A—B1—F11 | 113.8 (16) |
C27—C26—C25 | 124.0 (8) | F12B—B1—F11 | 112.4 (13) |
C27—C26—H26 | 118.0 | F12A—B1—F11 | 104.1 (11) |
C25—C26—H26 | 118.0 | F13B—B1—F11 | 104.4 (10) |
C26—C27—C21 | 116.4 (8) | F13A—B1—F11 | 107.1 (8) |
C26—C27—H27 | 121.8 | F14B—B1—F11 | 106.2 (8) |
C21—C27—H27 | 121.8 | F22—B2—F23 | 110.0 (5) |
N21—C28—H28A | 109.5 | F22—B2—F21 | 109.7 (5) |
N21—C28—H28B | 109.5 | F23—B2—F21 | 109.5 (5) |
H28A—C28—H28B | 109.5 | F22—B2—F24 | 109.1 (5) |
N21—C28—H28C | 109.5 | F23—B2—F24 | 109.3 (5) |
H28A—C28—H28C | 109.5 | F21—B2—F24 | 109.2 (5) |
H28B—C28—H28C | 109.5 | F24A—B2—F21A | 110.2 (5) |
C37—C31—N31 | 132.0 (7) | F24A—B2—F23A | 109.6 (5) |
C37—C31—C33 | 121.7 (7) | F21A—B2—F23A | 109.4 (5) |
N31—C31—C33 | 106.3 (6) | F24A—B2—F22A | 109.4 (5) |
N33—C32—N31 | 109.7 (6) | F21A—B2—F22A | 109.3 (5) |
N33—C32—C51 | 122.5 (6) | F23A—B2—F22A | 109.0 (5) |
N31—C32—C51 | 127.6 (6) | N1—C1—C2 | 173.5 (15) |
C34—C33—C31 | 120.4 (7) | C1—C2—H2A | 109.5 |
C34—C33—N33 | 132.6 (6) | C1—C2—H2B | 109.5 |
C31—C33—N33 | 107.0 (6) | H2A—C2—H2B | 109.5 |
C35—C34—C33 | 117.7 (7) | C1—C2—H2C | 109.5 |
C35—C34—H34 | 121.2 | H2A—C2—H2C | 109.5 |
C33—C34—H34 | 121.2 | H2B—C2—H2C | 109.5 |
C34—C35—C36 | 122.0 (8) | N3—C3—C4 | 178.4 (14) |
C34—C35—H35 | 119.0 | C3—C4—H4A | 109.5 |
C36—C35—H35 | 119.0 | C3—C4—H4B | 109.5 |
C35—C36—C37 | 121.5 (7) | H4A—C4—H4B | 109.5 |
C35—C36—H36 | 119.3 | C3—C4—H4C | 109.5 |
C37—C36—H36 | 119.3 | H4A—C4—H4C | 109.5 |
C31—C37—C36 | 116.8 (7) | H4B—C4—H4C | 109.5 |
C31—C37—H37 | 121.6 | ||
N23—Cu—O51—C51 | 117.1 (4) | C43—N43—C42—N41 | 0.4 (8) |
N33—Cu—O51—C51 | 32.3 (4) | Cu—N43—C42—N41 | −178.0 (5) |
N43—Cu—O51—C51 | −60.5 (4) | C43—N43—C42—C53 | 178.9 (7) |
N13—Cu—O51—C51 | −150.3 (3) | Cu—N43—C42—C53 | 0.5 (11) |
O61—Cu—O51—C51 | 75.2 (11) | C41—N41—C42—N43 | −1.2 (9) |
N23—Cu—O51—C52 | −56.7 (8) | C48—N41—C42—N43 | 177.2 (8) |
N33—Cu—O51—C52 | −141.5 (8) | C41—N41—C42—C53 | −179.9 (7) |
N43—Cu—O51—C52 | 125.6 (8) | C48—N41—C42—C53 | −1.4 (12) |
N13—Cu—O51—C52 | 35.8 (8) | C42—N43—C43—C41 | 0.6 (8) |
O61—Cu—O51—C52 | −98.7 (12) | Cu—N43—C43—C41 | 179.0 (5) |
N23—Cu—O61—C62 | −159.8 (7) | C42—N43—C43—C44 | −179.1 (8) |
N33—Cu—O61—C62 | −74.9 (7) | Cu—N43—C43—C44 | −0.6 (12) |
N43—Cu—O61—C62 | 17.9 (7) | N41—C41—C43—N43 | −1.3 (9) |
N13—Cu—O61—C62 | 107.7 (7) | C47—C41—C43—N43 | 179.4 (8) |
O51—Cu—O61—C62 | −116.2 (11) | N41—C41—C43—C44 | 178.4 (7) |
N23—Cu—O61—C61 | 35.2 (3) | C47—C41—C43—C44 | −0.8 (13) |
N33—Cu—O61—C61 | 120.2 (4) | N43—C43—C44—C45 | 179.1 (8) |
N43—Cu—O61—C61 | −147.1 (3) | C41—C43—C44—C45 | −0.6 (11) |
N13—Cu—O61—C61 | −57.2 (3) | C43—C44—C45—C46 | 3.6 (13) |
O51—Cu—O61—C61 | 78.9 (10) | C44—C45—C46—C47 | −5.1 (15) |
N23—Cu—N13—C12 | −61.2 (6) | C45—C46—C47—C41 | 3.2 (15) |
N43—Cu—N13—C12 | 117.2 (6) | N41—C41—C47—C46 | −179.6 (10) |
O61—Cu—N13—C12 | 11.1 (6) | C43—C41—C47—C46 | −0.5 (14) |
O51—Cu—N13—C12 | −161.4 (6) | C52—O51—C51—C32 | 134.0 (6) |
N23—Cu—N13—C13 | 134.4 (6) | Cu—O51—C51—C32 | −42.2 (5) |
N43—Cu—N13—C13 | −47.3 (6) | C52—O51—C51—C53 | −100.6 (6) |
O61—Cu—N13—C13 | −153.4 (6) | Cu—O51—C51—C53 | 83.2 (4) |
O51—Cu—N13—C13 | 34.1 (6) | N33—C32—C51—O51 | 40.1 (8) |
N33—Cu—N23—C22 | −122.7 (6) | N31—C32—C51—O51 | −134.9 (7) |
N13—Cu—N23—C22 | 57.9 (6) | N33—C32—C51—C53 | −81.7 (8) |
O61—Cu—N23—C22 | −23.2 (5) | N31—C32—C51—C53 | 103.2 (8) |
O51—Cu—N23—C22 | 164.1 (6) | C54—O53—C53—C42 | 143.4 (6) |
N33—Cu—N23—C23 | 56.9 (7) | C54—O53—C53—C51 | −90.3 (7) |
N13—Cu—N23—C23 | −122.6 (7) | N43—C42—C53—O53 | 125.7 (7) |
O61—Cu—N23—C23 | 156.4 (7) | N41—C42—C53—O53 | −56.0 (8) |
O51—Cu—N23—C23 | −16.3 (7) | N43—C42—C53—C51 | 4.0 (10) |
N23—Cu—N33—C32 | −115.3 (5) | N41—C42—C53—C51 | −177.6 (6) |
N43—Cu—N33—C32 | 66.3 (5) | O51—C51—C53—O53 | −178.6 (5) |
O61—Cu—N33—C32 | 172.8 (5) | C32—C51—C53—O53 | −57.6 (7) |
O51—Cu—N33—C32 | −14.4 (5) | O51—C51—C53—C42 | −57.3 (7) |
N23—Cu—N33—C33 | 47.3 (7) | C32—C51—C53—C42 | 63.7 (7) |
N43—Cu—N33—C33 | −131.0 (7) | C62—O61—C61—C22 | 150.4 (6) |
O61—Cu—N33—C33 | −24.6 (7) | Cu—O61—C61—C22 | −39.9 (5) |
O51—Cu—N33—C33 | 148.2 (7) | C62—O61—C61—C63 | −84.6 (6) |
N33—Cu—N43—C42 | −50.8 (6) | Cu—O61—C61—C63 | 85.1 (4) |
N13—Cu—N43—C42 | 128.7 (6) | N23—C22—C61—O61 | 29.1 (8) |
O61—Cu—N43—C42 | −149.6 (6) | N21—C22—C61—O61 | −145.2 (7) |
O51—Cu—N43—C42 | 22.8 (6) | N23—C22—C61—C63 | −91.6 (8) |
N33—Cu—N43—C43 | 131.0 (6) | N21—C22—C61—C63 | 94.1 (8) |
N13—Cu—N43—C43 | −49.4 (6) | C64—O63—C63—C12 | 143.5 (6) |
O61—Cu—N43—C43 | 32.3 (6) | C64—O63—C63—C61 | −93.1 (7) |
O51—Cu—N43—C43 | −155.3 (6) | N13—C12—C63—O63 | 116.6 (7) |
C12—N11—C11—C13 | 1.5 (8) | N11—C12—C63—O63 | −62.1 (8) |
C18—N11—C11—C13 | 179.5 (6) | N13—C12—C63—C61 | −3.8 (10) |
C12—N11—C11—C17 | −176.6 (8) | N11—C12—C63—C61 | 177.4 (6) |
C18—N11—C11—C17 | 1.4 (13) | O61—C61—C63—O63 | −177.3 (5) |
C13—N13—C12—N11 | 2.7 (8) | C22—C61—C63—O63 | −57.2 (7) |
Cu—N13—C12—N11 | −164.1 (5) | O61—C61—C63—C12 | −57.0 (7) |
C13—N13—C12—C63 | −176.1 (7) | C22—C61—C63—C12 | 63.2 (7) |
Cu—N13—C12—C63 | 17.1 (10) | F14A—B1—F12A—F12B | −124 (3) |
C11—N11—C12—N13 | −2.7 (8) | F13B—B1—F12A—F12B | −59 (4) |
C18—N11—C12—N13 | 179.3 (6) | F13A—B1—F12A—F12B | −5 (2) |
C11—N11—C12—C63 | 176.2 (6) | F14B—B1—F12A—F12B | −149 (2) |
C18—N11—C12—C63 | −1.7 (10) | F11—B1—F12A—F12B | 108 (2) |
N11—C11—C13—N13 | 0.1 (8) | F14A—B1—F12A—F14B | 25 (2) |
C17—C11—C13—N13 | 178.4 (7) | F12B—B1—F12A—F14B | 149 (2) |
N11—C11—C13—C14 | −176.6 (6) | F13B—B1—F12A—F14B | 90 (3) |
C17—C11—C13—C14 | 1.8 (11) | F13A—B1—F12A—F14B | 144.1 (12) |
C12—N13—C13—C11 | −1.7 (7) | F11—B1—F12A—F14B | −103.4 (9) |
Cu—N13—C13—C11 | 166.1 (5) | F14B—F12A—F12B—B1 | −26.2 (17) |
C12—N13—C13—C14 | 174.5 (7) | B1—F12A—F12B—F13A | 7 (3) |
Cu—N13—C13—C14 | −17.8 (10) | F14B—F12A—F12B—F13A | −19 (5) |
C11—C13—C14—C15 | −1.7 (10) | F14A—B1—F12B—F12A | 92 (3) |
N13—C13—C14—C15 | −177.5 (7) | F13B—B1—F12B—F12A | 152.7 (19) |
C13—C14—C15—C16 | 0.6 (11) | F13A—B1—F12B—F12A | 174 (3) |
C14—C15—C16—C17 | 0.6 (12) | F14B—B1—F12B—F12A | 34 (2) |
C15—C16—C17—C11 | −0.5 (12) | F11—B1—F12B—F12A | −89 (2) |
N11—C11—C17—C16 | 177.2 (8) | F14A—B1—F12B—F13A | −82 (3) |
C13—C11—C17—C16 | −0.6 (11) | F12A—B1—F12B—F13A | −174 (3) |
C22—N21—C21—C27 | −175.7 (11) | F13B—B1—F12B—F13A | −21.6 (18) |
C28—N21—C21—C27 | 5.5 (16) | F14B—B1—F12B—F13A | −140.6 (16) |
C22—N21—C21—C23 | 0.0 (9) | F11—B1—F12B—F13A | 96.8 (12) |
C28—N21—C21—C23 | −178.9 (8) | F12A—F12B—F13A—F13B | 14 (5) |
C23—N23—C22—N21 | 2.2 (9) | B1—F12B—F13A—F13B | 21.4 (17) |
Cu—N23—C22—N21 | −178.1 (5) | F12A—F12B—F13A—B1 | −8 (3) |
C23—N23—C22—C61 | −172.8 (6) | F14A—B1—F13A—F12B | 132 (2) |
Cu—N23—C22—C61 | 6.8 (9) | F12A—B1—F13A—F12B | 4 (2) |
C21—N21—C22—N23 | −1.4 (9) | F13B—B1—F13A—F12B | 157.0 (19) |
C28—N21—C22—N23 | 177.3 (8) | F14B—B1—F13A—F12B | 91 (3) |
C21—N21—C22—C61 | 173.2 (7) | F11—B1—F13A—F12B | −106.1 (16) |
C28—N21—C22—C61 | −8.0 (13) | F14A—B1—F13A—F13B | −25.1 (19) |
C27—C21—C23—C24 | 0.9 (14) | F12B—B1—F13A—F13B | −157.0 (19) |
N21—C21—C23—C24 | −175.4 (8) | F12A—B1—F13A—F13B | −152.6 (16) |
C27—C21—C23—N23 | 177.6 (9) | F14B—B1—F13A—F13B | −66 (3) |
N21—C21—C23—N23 | 1.3 (9) | F11—B1—F13A—F13B | 96.9 (12) |
C22—N23—C23—C24 | 174.1 (8) | F12B—B1—F13B—F14A | −128 (3) |
Cu—N23—C23—C24 | −5.5 (13) | F12A—B1—F13B—F14A | −84 (4) |
C22—N23—C23—C21 | −2.1 (9) | F13A—B1—F13B—F14A | −149 (3) |
Cu—N23—C23—C21 | 178.2 (6) | F14B—B1—F13B—F14A | −2 (3) |
C21—C23—C24—C25 | −1.9 (12) | F11—B1—F13B—F14A | 109 (2) |
N23—C23—C24—C25 | −177.7 (8) | F14A—B1—F13B—F13A | 149 (3) |
C23—C24—C25—C26 | 2.9 (14) | F12B—B1—F13B—F13A | 21.2 (19) |
C24—C25—C26—C27 | −3.2 (18) | F12A—B1—F13B—F13A | 65 (3) |
C25—C26—C27—C21 | 2.1 (19) | F14B—B1—F13B—F13A | 147.7 (12) |
N21—C21—C27—C26 | 174.2 (11) | F11—B1—F13B—F13A | −101.7 (11) |
C23—C21—C27—C26 | −0.9 (16) | F12B—F13A—F13B—F14A | 8 (3) |
C32—N31—C31—C37 | −177.6 (8) | B1—F13A—F13B—F14A | 28 (2) |
C38—N31—C31—C37 | 4.4 (12) | F12B—F13A—F13B—B1 | −20.8 (16) |
C32—N31—C31—C33 | 1.0 (7) | B1—F13B—F14A—F14B | 3 (5) |
C38—N31—C31—C33 | −176.9 (6) | F13A—F13B—F14A—F14B | −26 (7) |
C33—N33—C32—N31 | 2.2 (8) | F13A—F13B—F14A—B1 | −29 (2) |
Cu—N33—C32—N31 | 168.6 (4) | F12B—B1—F14A—F14B | −90 (3) |
C33—N33—C32—C51 | −173.7 (6) | F12A—B1—F14A—F14B | −32 (3) |
Cu—N33—C32—C51 | −7.3 (9) | F13B—B1—F14A—F14B | −178 (3) |
C31—N31—C32—N33 | −2.0 (8) | F13A—B1—F14A—F14B | −150.7 (18) |
C38—N31—C32—N33 | 175.9 (6) | F11—B1—F14A—F14B | 91.7 (17) |
C31—N31—C32—C51 | 173.6 (6) | F12B—B1—F14A—F13B | 88 (3) |
C38—N31—C32—C51 | −8.6 (11) | F12A—B1—F14A—F13B | 146.1 (19) |
C37—C31—C33—C34 | 0.2 (11) | F13A—B1—F14A—F13B | 27 (2) |
N31—C31—C33—C34 | −178.7 (6) | F14B—B1—F14A—F13B | 178 (3) |
C37—C31—C33—N33 | 179.1 (7) | F11—B1—F14A—F13B | −90 (2) |
N31—C31—C33—N33 | 0.3 (7) | F13B—F14A—F14B—B1 | −3 (5) |
C32—N33—C33—C34 | 177.2 (8) | F13B—F14A—F14B—F12A | 20 (6) |
Cu—N33—C33—C34 | 13.4 (12) | B1—F14A—F14B—F12A | 22.5 (18) |
C32—N33—C33—C31 | −1.5 (8) | F12B—B1—F14B—F14A | 127 (3) |
Cu—N33—C33—C31 | −165.3 (5) | F12A—B1—F14B—F14A | 151 (2) |
C31—C33—C34—C35 | −1.5 (11) | F13B—B1—F14B—F14A | 2 (3) |
N33—C33—C34—C35 | 179.9 (8) | F13A—B1—F14B—F14A | 56 (4) |
C33—C34—C35—C36 | 1.2 (12) | F11—B1—F14B—F14A | −108 (2) |
C34—C35—C36—C37 | 0.4 (12) | F14A—B1—F14B—F12A | −151 (2) |
N31—C31—C37—C36 | 179.9 (7) | F12B—B1—F14B—F12A | −24.9 (15) |
C33—C31—C37—C36 | 1.4 (11) | F13B—B1—F14B—F12A | −149.9 (15) |
C35—C36—C37—C31 | −1.7 (11) | F13A—B1—F14B—F12A | −96 (3) |
C42—N41—C41—C43 | 1.5 (9) | F11—B1—F14B—F12A | 100.8 (12) |
C48—N41—C41—C43 | −176.9 (8) | F12B—F12A—F14B—F14A | 4 (3) |
C42—N41—C41—C47 | −179.3 (10) | B1—F12A—F14B—F14A | −25 (2) |
C48—N41—C41—C47 | 2.3 (16) | F12B—F12A—F14B—B1 | 29 (2) |
D—H···A | D—H | H···A | D···A | D—H···A |
C14—H14···O51 | 0.93 | 2.56 | 3.392 (9) | 149 |
C24—H24···O51 | 0.93 | 2.55 | 3.311 (9) | 140 |
C34—H34···O61 | 0.93 | 2.51 | 3.291 (8) | 142 |
C2—H2C···F13Ai | 0.96 | 2.25 | 3.189 (18) | 166 |
C4—H4C···F24ii | 0.96 | 2.53 | 3.45 (3) | 162 |
C4—H4C···F21Aii | 0.96 | 2.52 | 3.16 (3) | 124 |
C28—H28A···F23iii | 0.96 | 2.32 | 3.050 (15) | 132 |
C38—H38C···F22A | 0.96 | 2.37 | 3.303 (17) | 163 |
C46—H46···F24Aiv | 0.93 | 2.20 | 3.098 (15) | 161 |
C51—H51···F22 | 0.98 | 2.35 | 3.323 (13) | 171 |
C51—H51···F22A | 0.98 | 2.54 | 3.516 (19) | 174 |
C52—H52A···F14B | 0.96 | 2.39 | 3.33 (2) | 166 |
C53—H53···F14A | 0.98 | 2.34 | 3.31 (2) | 171 |
C53—H53···F14B | 0.98 | 2.47 | 3.415 (19) | 162 |
C54—H54C···F12Bv | 0.96 | 2.46 | 3.37 (2) | 159 |
C61—H61···F23iii | 0.98 | 2.26 | 3.197 (15) | 159 |
C61—H61···F23Aiii | 0.98 | 2.38 | 3.359 (15) | 175 |
C62—H62A···F14Biii | 0.96 | 2.49 | 3.252 (16) | 137 |
C62—H62B···F22iii | 0.96 | 2.36 | 3.297 (16) | 166 |
C62—H62B···F22Aiii | 0.96 | 2.50 | 3.453 (17) | 172 |
C63—H63···F12Aiii | 0.98 | 2.55 | 3.47 (2) | 157 |
C64—H64B···F12Aiii | 0.96 | 2.42 | 3.12 (2) | 130 |
Symmetry codes: (i) x, y+1, z; (ii) x−1, y, z; (iii) x, y, z+1; (iv) x, y−1, z+1; (v) x+1, y, z. |
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