Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806029187/bi2040sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806029187/bi2040Isup2.hkl |
CCDC reference: 620663
Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
[Cu(C30H28BN6)(C2H3O2)] | Z = 2 |
Mr = 605.98 | F(000) = 630 |
Triclinic, P1 | Dx = 1.348 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 11.301 (18) Å | Cell parameters from 10202 reflections |
b = 12.035 (8) Å | θ = 1.8–27.7° |
c = 12.066 (15) Å | µ = 0.77 mm−1 |
α = 112.97 (9)° | T = 293 K |
β = 97.09 (7)° | Prism, green |
γ = 92.12 (10)° | 0.10 × 0.10 × 0.10 mm |
V = 1493 (3) Å3 |
Bruker 1000 CCD diffractometer | 5986 independent reflections |
Radiation source: fine-focus sealed tube | 3916 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.039 |
φ and ω scans | θmax = 26.3°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1997) | h = −14→14 |
Tmin = 0.924, Tmax = 0.927 | k = −14→14 |
20842 measured reflections | l = −14→15 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.044 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.125 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.01 | w = 1/[σ2(Fo2) + (0.0534P)2 + 0.9974P] where P = (Fo2 + 2Fc2)/3 |
5986 reflections | (Δ/σ)max < 0.001 |
387 parameters | Δρmax = 0.74 e Å−3 |
0 restraints | Δρmin = −0.29 e Å−3 |
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 | ||
H1 | −0.167 (3) | 0.856 (2) | 0.131 (3) | 0.047 (8)* | |
B1 | −0.0669 (3) | 0.8463 (3) | 0.1560 (4) | 0.0481 (9) | |
Cu1 | 0.19466 (3) | 0.81570 (3) | 0.20931 (4) | 0.04725 (15) | |
N1 | 0.0926 (2) | 0.7181 (2) | 0.0539 (2) | 0.0440 (6) | |
N2 | −0.0267 (2) | 0.7349 (2) | 0.0549 (2) | 0.0434 (6) | |
C1 | −0.2249 (3) | 0.6403 (4) | −0.0724 (3) | 0.0636 (10) | |
H1A | −0.2593 | 0.6427 | −0.0028 | 0.095* | |
H1B | −0.2535 | 0.5660 | −0.1407 | 0.095* | |
H1C | −0.2474 | 0.7077 | −0.0915 | 0.095* | |
C2 | −0.0915 (3) | 0.6475 (3) | −0.0449 (3) | 0.0471 (8) | |
C3 | −0.0128 (3) | 0.5742 (3) | −0.1114 (3) | 0.0512 (8) | |
H3 | −0.0322 | 0.5069 | −0.1846 | 0.061* | |
C4 | 0.1008 (3) | 0.6202 (3) | −0.0481 (3) | 0.0429 (7) | |
C5 | 0.2168 (3) | 0.5781 (3) | −0.0844 (3) | 0.0459 (8) | |
C6 | 0.2212 (4) | 0.4598 (3) | −0.1655 (3) | 0.0647 (10) | |
H6 | 0.1513 | 0.4076 | −0.1954 | 0.078* | |
C7 | 0.3267 (4) | 0.4187 (4) | −0.2020 (4) | 0.0807 (13) | |
H7 | 0.3279 | 0.3388 | −0.2562 | 0.097* | |
C8 | 0.4299 (4) | 0.4932 (4) | −0.1602 (4) | 0.0845 (13) | |
H8 | 0.5018 | 0.4629 | −0.1824 | 0.101* | |
C9 | 0.4285 (4) | 0.6131 (4) | −0.0851 (4) | 0.0867 (14) | |
H9 | 0.4983 | 0.6653 | −0.0600 | 0.104* | |
C10 | 0.3216 (3) | 0.6553 (4) | −0.0474 (4) | 0.0700 (11) | |
H10 | 0.3202 | 0.7364 | 0.0034 | 0.084* | |
C11 | −0.1434 (3) | 1.0871 (3) | 0.1265 (4) | 0.0640 (10) | |
H11A | −0.1803 | 1.0189 | 0.0553 | 0.096* | |
H11B | −0.1429 | 1.1587 | 0.1096 | 0.096* | |
H11C | −0.1879 | 1.0979 | 0.1922 | 0.096* | |
N3 | 0.1324 (2) | 0.9656 (2) | 0.2006 (2) | 0.0445 (6) | |
N4 | 0.0115 (2) | 0.9603 (2) | 0.1693 (2) | 0.0453 (6) | |
C12 | −0.0178 (3) | 1.0650 (3) | 0.1614 (3) | 0.0484 (8) | |
C13 | 0.0859 (3) | 1.1384 (3) | 0.1885 (3) | 0.0510 (8) | |
H13 | 0.0930 | 1.2168 | 0.1915 | 0.061* | |
C14 | 0.1788 (3) | 1.0741 (3) | 0.2110 (3) | 0.0461 (8) | |
C15 | 0.3078 (3) | 1.1103 (3) | 0.2340 (3) | 0.0507 (8) | |
C16 | 0.3515 (4) | 1.2287 (3) | 0.3048 (4) | 0.0676 (10) | |
H16 | 0.2992 | 1.2844 | 0.3428 | 0.081* | |
C17 | 0.4712 (4) | 1.2660 (4) | 0.3202 (5) | 0.0899 (14) | |
H17 | 0.4985 | 1.3466 | 0.3676 | 0.108* | |
C18 | 0.5494 (4) | 1.1867 (5) | 0.2673 (5) | 0.0959 (15) | |
H18 | 0.6303 | 1.2124 | 0.2790 | 0.115* | |
C19 | 0.5090 (4) | 1.0688 (4) | 0.1967 (5) | 0.0910 (14) | |
H19 | 0.5625 | 1.0140 | 0.1598 | 0.109* | |
C20 | 0.3890 (3) | 1.0306 (4) | 0.1801 (4) | 0.0730 (11) | |
H20 | 0.3624 | 0.9500 | 0.1318 | 0.088* | |
C21 | −0.2137 (4) | 0.9430 (4) | 0.3716 (4) | 0.0841 (13) | |
H21A | −0.1841 | 1.0202 | 0.3749 | 0.126* | |
H21B | −0.2518 | 0.9548 | 0.4417 | 0.126* | |
H21C | −0.2707 | 0.9029 | 0.2991 | 0.126* | |
N5 | −0.0466 (2) | 0.8304 (2) | 0.2778 (2) | 0.0471 (6) | |
N6 | 0.0449 (2) | 0.7669 (2) | 0.3017 (2) | 0.0483 (6) | |
C22 | −0.1119 (3) | 0.8669 (3) | 0.3702 (3) | 0.0585 (9) | |
C23 | −0.0652 (3) | 0.8234 (3) | 0.4532 (3) | 0.0659 (10) | |
H23 | −0.0921 | 0.8336 | 0.5261 | 0.079* | |
C24 | 0.0309 (3) | 0.7604 (3) | 0.4074 (3) | 0.0538 (8) | |
C25 | 0.1049 (4) | 0.6876 (3) | 0.4573 (3) | 0.0588 (9) | |
C26 | 0.0790 (5) | 0.6724 (4) | 0.5613 (4) | 0.0854 (13) | |
H26 | 0.0177 | 0.7117 | 0.6012 | 0.103* | |
C27 | 0.1432 (6) | 0.6004 (5) | 0.6043 (5) | 0.1041 (17) | |
H27 | 0.1252 | 0.5922 | 0.6741 | 0.125* | |
C28 | 0.2324 (5) | 0.5402 (4) | 0.5485 (5) | 0.0987 (17) | |
H28 | 0.2748 | 0.4910 | 0.5791 | 0.118* | |
C29 | 0.2595 (4) | 0.5530 (4) | 0.4455 (4) | 0.0814 (13) | |
H29 | 0.3204 | 0.5121 | 0.4060 | 0.098* | |
C30 | 0.1961 (4) | 0.6268 (3) | 0.4011 (3) | 0.0658 (10) | |
H30 | 0.2154 | 0.6356 | 0.3321 | 0.079* | |
O1 | 0.3126 (2) | 0.8984 (2) | 0.3583 (2) | 0.0649 (7) | |
O2 | 0.3365 (2) | 0.7219 (2) | 0.2305 (3) | 0.0734 (7) | |
C31 | 0.4812 (4) | 0.8115 (5) | 0.4154 (5) | 0.1124 (18) | |
H31A | 0.5496 | 0.7995 | 0.3735 | 0.169* | |
H31B | 0.4686 | 0.7465 | 0.4411 | 0.169* | |
H31C | 0.4950 | 0.8871 | 0.4853 | 0.169* | |
C32 | 0.3749 (3) | 0.8139 (4) | 0.3333 (3) | 0.0620 (10) |
U11 | U22 | U33 | U12 | U13 | U23 | |
B1 | 0.038 (2) | 0.048 (2) | 0.058 (2) | 0.0102 (17) | 0.0133 (17) | 0.0190 (19) |
Cu1 | 0.0437 (2) | 0.0472 (2) | 0.0493 (2) | 0.01354 (18) | 0.00652 (17) | 0.01688 (19) |
N1 | 0.0420 (15) | 0.0423 (14) | 0.0479 (15) | 0.0103 (12) | 0.0120 (12) | 0.0158 (13) |
N2 | 0.0386 (14) | 0.0430 (14) | 0.0471 (15) | 0.0048 (12) | 0.0075 (12) | 0.0158 (12) |
C1 | 0.049 (2) | 0.075 (3) | 0.064 (2) | −0.0023 (18) | 0.0028 (17) | 0.027 (2) |
C2 | 0.0453 (19) | 0.0508 (19) | 0.0489 (19) | 0.0000 (16) | 0.0047 (15) | 0.0248 (16) |
C3 | 0.057 (2) | 0.0478 (19) | 0.0442 (19) | 0.0002 (17) | 0.0063 (16) | 0.0148 (16) |
C4 | 0.0508 (19) | 0.0392 (17) | 0.0428 (17) | 0.0075 (15) | 0.0095 (15) | 0.0197 (15) |
C5 | 0.054 (2) | 0.0443 (18) | 0.0434 (18) | 0.0123 (16) | 0.0110 (15) | 0.0194 (15) |
C6 | 0.077 (3) | 0.044 (2) | 0.070 (2) | 0.0076 (19) | 0.025 (2) | 0.0156 (18) |
C7 | 0.090 (3) | 0.052 (2) | 0.095 (3) | 0.024 (2) | 0.045 (3) | 0.015 (2) |
C8 | 0.070 (3) | 0.084 (3) | 0.092 (3) | 0.039 (3) | 0.032 (2) | 0.020 (3) |
C9 | 0.054 (2) | 0.094 (3) | 0.089 (3) | 0.011 (2) | 0.019 (2) | 0.009 (3) |
C10 | 0.056 (2) | 0.064 (2) | 0.070 (3) | 0.012 (2) | 0.0107 (19) | 0.004 (2) |
C11 | 0.057 (2) | 0.062 (2) | 0.076 (3) | 0.0251 (19) | 0.0129 (19) | 0.029 (2) |
N3 | 0.0385 (14) | 0.0427 (15) | 0.0537 (16) | 0.0084 (12) | 0.0093 (12) | 0.0195 (13) |
N4 | 0.0380 (14) | 0.0431 (14) | 0.0565 (16) | 0.0121 (12) | 0.0104 (12) | 0.0200 (13) |
C12 | 0.052 (2) | 0.0445 (18) | 0.054 (2) | 0.0180 (16) | 0.0155 (16) | 0.0217 (16) |
C13 | 0.057 (2) | 0.0412 (18) | 0.061 (2) | 0.0127 (17) | 0.0169 (17) | 0.0242 (16) |
C14 | 0.052 (2) | 0.0368 (17) | 0.0499 (19) | 0.0066 (15) | 0.0137 (15) | 0.0154 (15) |
C15 | 0.050 (2) | 0.0440 (19) | 0.062 (2) | 0.0035 (16) | 0.0076 (17) | 0.0255 (17) |
C16 | 0.061 (2) | 0.050 (2) | 0.083 (3) | 0.0047 (19) | 0.002 (2) | 0.018 (2) |
C17 | 0.075 (3) | 0.066 (3) | 0.113 (4) | −0.010 (2) | −0.009 (3) | 0.027 (3) |
C18 | 0.055 (3) | 0.088 (3) | 0.140 (5) | −0.007 (3) | 0.007 (3) | 0.043 (3) |
C19 | 0.052 (3) | 0.085 (3) | 0.126 (4) | 0.007 (2) | 0.025 (3) | 0.028 (3) |
C20 | 0.057 (2) | 0.059 (2) | 0.094 (3) | 0.0039 (19) | 0.022 (2) | 0.018 (2) |
C21 | 0.073 (3) | 0.087 (3) | 0.088 (3) | 0.028 (2) | 0.041 (2) | 0.019 (2) |
N5 | 0.0437 (15) | 0.0423 (14) | 0.0532 (16) | 0.0059 (12) | 0.0180 (13) | 0.0135 (13) |
N6 | 0.0498 (16) | 0.0489 (15) | 0.0463 (16) | 0.0055 (13) | 0.0127 (13) | 0.0174 (13) |
C22 | 0.057 (2) | 0.053 (2) | 0.059 (2) | 0.0049 (17) | 0.0267 (18) | 0.0106 (18) |
C23 | 0.077 (3) | 0.070 (2) | 0.047 (2) | −0.001 (2) | 0.026 (2) | 0.0153 (19) |
C24 | 0.062 (2) | 0.0487 (19) | 0.0449 (19) | −0.0057 (17) | 0.0109 (17) | 0.0123 (16) |
C25 | 0.077 (3) | 0.0464 (19) | 0.045 (2) | −0.0092 (19) | −0.0001 (18) | 0.0132 (16) |
C26 | 0.119 (4) | 0.086 (3) | 0.054 (2) | 0.000 (3) | 0.008 (2) | 0.034 (2) |
C27 | 0.155 (5) | 0.095 (4) | 0.067 (3) | −0.013 (4) | −0.005 (3) | 0.047 (3) |
C28 | 0.134 (5) | 0.074 (3) | 0.087 (4) | −0.011 (3) | −0.033 (3) | 0.047 (3) |
C29 | 0.099 (3) | 0.057 (2) | 0.083 (3) | 0.001 (2) | −0.011 (2) | 0.029 (2) |
C30 | 0.085 (3) | 0.052 (2) | 0.056 (2) | −0.003 (2) | −0.002 (2) | 0.0218 (18) |
O1 | 0.0575 (15) | 0.0682 (16) | 0.0594 (15) | 0.0198 (13) | 0.0041 (12) | 0.0153 (13) |
O2 | 0.0780 (18) | 0.0728 (17) | 0.0715 (18) | 0.0317 (15) | 0.0175 (15) | 0.0268 (15) |
C31 | 0.075 (3) | 0.152 (5) | 0.114 (4) | 0.033 (3) | 0.001 (3) | 0.059 (4) |
C32 | 0.064 (2) | 0.074 (3) | 0.054 (2) | 0.015 (2) | 0.0149 (19) | 0.029 (2) |
B1—N5 | 1.545 (5) | C14—C15 | 1.467 (5) |
B1—N4 | 1.548 (5) | C15—C16 | 1.378 (5) |
B1—N2 | 1.549 (5) | C15—C20 | 1.382 (5) |
B1—H1 | 1.16 (3) | C16—C17 | 1.375 (6) |
Cu1—O1 | 1.978 (4) | C16—H16 | 0.930 |
Cu1—O2 | 2.042 (4) | C17—C18 | 1.352 (6) |
Cu1—N1 | 1.968 (4) | C17—H17 | 0.930 |
Cu1—N3 | 1.996 (3) | C18—C19 | 1.364 (6) |
Cu1—N6 | 2.314 (4) | C18—H18 | 0.930 |
N1—C4 | 1.348 (4) | C19—C20 | 1.380 (6) |
N1—N2 | 1.371 (4) | C19—H19 | 0.930 |
N2—C2 | 1.352 (4) | C20—H20 | 0.930 |
C1—C2 | 1.495 (5) | C21—C22 | 1.495 (5) |
C1—H1A | 0.960 | C21—H21A | 0.960 |
C1—H1B | 0.960 | C21—H21B | 0.960 |
C1—H1C | 0.960 | C21—H21C | 0.960 |
C2—C3 | 1.376 (5) | N5—C22 | 1.350 (4) |
C3—C4 | 1.383 (5) | N5—N6 | 1.376 (4) |
C3—H3 | 0.930 | N6—C24 | 1.336 (4) |
C4—C5 | 1.477 (5) | C22—C23 | 1.363 (5) |
C5—C6 | 1.385 (5) | C23—C24 | 1.393 (5) |
C5—C10 | 1.390 (5) | C23—H23 | 0.930 |
C6—C7 | 1.366 (6) | C24—C25 | 1.474 (5) |
C6—H6 | 0.930 | C25—C30 | 1.378 (5) |
C7—C8 | 1.357 (6) | C25—C26 | 1.400 (5) |
C7—H7 | 0.930 | C26—C27 | 1.360 (7) |
C8—C9 | 1.374 (6) | C26—H26 | 0.930 |
C8—H8 | 0.930 | C27—C28 | 1.356 (7) |
C9—C10 | 1.387 (5) | C27—H27 | 0.930 |
C9—H9 | 0.930 | C28—C29 | 1.379 (7) |
C10—H10 | 0.930 | C28—H28 | 0.930 |
C11—C12 | 1.494 (5) | C29—C30 | 1.383 (5) |
C11—H11A | 0.960 | C29—H29 | 0.930 |
C11—H11B | 0.960 | C30—H30 | 0.930 |
C11—H11C | 0.960 | O1—C32 | 1.219 (4) |
N3—C14 | 1.343 (4) | O2—C32 | 1.309 (5) |
N3—N4 | 1.363 (4) | C31—C32 | 1.469 (6) |
N4—C12 | 1.351 (4) | C31—H31A | 0.960 |
C12—C13 | 1.365 (5) | C31—H31B | 0.960 |
C13—C14 | 1.389 (5) | C31—H31C | 0.960 |
C13—H13 | 0.930 | ||
N5—B1—N4 | 108.8 (3) | C14—C13—H13 | 126.4 |
N5—B1—N2 | 109.2 (3) | N3—C14—C13 | 108.6 (3) |
N4—B1—N2 | 108.2 (3) | N3—C14—C15 | 123.5 (3) |
N5—B1—H1 | 110.0 (14) | C13—C14—C15 | 127.8 (3) |
N4—B1—H1 | 110.6 (14) | C16—C15—C20 | 117.4 (4) |
N2—B1—H1 | 110.0 (14) | C16—C15—C14 | 120.4 (3) |
N1—Cu1—O1 | 172.58 (10) | C20—C15—C14 | 122.1 (3) |
N1—Cu1—N3 | 89.56 (14) | C17—C16—C15 | 121.1 (4) |
O1—Cu1—N3 | 96.48 (14) | C17—C16—H16 | 119.4 |
N1—Cu1—O2 | 108.62 (14) | C15—C16—H16 | 119.4 |
O1—Cu1—O2 | 64.09 (14) | C18—C17—C16 | 120.7 (4) |
N3—Cu1—O2 | 149.51 (12) | C18—C17—H17 | 119.6 |
N1—Cu1—N6 | 86.19 (15) | C16—C17—H17 | 119.6 |
O1—Cu1—N6 | 97.22 (15) | C17—C18—C19 | 119.6 (4) |
N3—Cu1—N6 | 97.71 (13) | C17—C18—H18 | 120.2 |
O2—Cu1—N6 | 107.48 (14) | C19—C18—H18 | 120.2 |
C4—N1—N2 | 107.0 (3) | C18—C19—C20 | 120.2 (4) |
C4—N1—Cu1 | 137.6 (2) | C18—C19—H19 | 119.9 |
N2—N1—Cu1 | 113.8 (2) | C20—C19—H19 | 119.9 |
C2—N2—N1 | 109.3 (3) | C19—C20—C15 | 121.0 (4) |
C2—N2—B1 | 130.3 (3) | C19—C20—H20 | 119.5 |
N1—N2—B1 | 120.2 (3) | C15—C20—H20 | 119.5 |
C2—C1—H1A | 109.5 | C22—C21—H21A | 109.5 |
C2—C1—H1B | 109.5 | C22—C21—H21B | 109.5 |
H1A—C1—H1B | 109.5 | H21A—C21—H21B | 109.5 |
C2—C1—H1C | 109.5 | C22—C21—H21C | 109.5 |
H1A—C1—H1C | 109.5 | H21A—C21—H21C | 109.5 |
H1B—C1—H1C | 109.5 | H21B—C21—H21C | 109.5 |
N2—C2—C3 | 107.8 (3) | C22—N5—N6 | 110.4 (3) |
N2—C2—C1 | 123.1 (3) | C22—N5—B1 | 128.9 (3) |
C3—C2—C1 | 129.1 (3) | N6—N5—B1 | 120.6 (2) |
C2—C3—C4 | 106.6 (3) | C24—N6—N5 | 105.6 (3) |
C2—C3—H3 | 126.7 | C24—N6—Cu1 | 139.2 (2) |
C4—C3—H3 | 126.7 | N5—N6—Cu1 | 102.5 (2) |
N1—C4—C3 | 109.3 (3) | N5—C22—C23 | 107.4 (3) |
N1—C4—C5 | 122.7 (3) | N5—C22—C21 | 122.1 (4) |
C3—C4—C5 | 127.9 (3) | C23—C22—C21 | 130.5 (3) |
C6—C5—C10 | 117.8 (3) | C22—C23—C24 | 106.4 (3) |
C6—C5—C4 | 119.5 (3) | C22—C23—H23 | 126.8 |
C10—C5—C4 | 122.5 (3) | C24—C23—H23 | 126.8 |
C7—C6—C5 | 120.9 (4) | N6—C24—C23 | 110.1 (3) |
C7—C6—H6 | 119.6 | N6—C24—C25 | 121.8 (3) |
C5—C6—H6 | 119.6 | C23—C24—C25 | 127.9 (3) |
C8—C7—C6 | 120.8 (4) | C30—C25—C26 | 117.6 (4) |
C8—C7—H7 | 119.6 | C30—C25—C24 | 122.2 (3) |
C6—C7—H7 | 119.6 | C26—C25—C24 | 120.1 (4) |
C7—C8—C9 | 120.3 (4) | C27—C26—C25 | 120.3 (5) |
C7—C8—H8 | 119.9 | C27—C26—H26 | 119.8 |
C9—C8—H8 | 119.9 | C25—C26—H26 | 119.8 |
C8—C9—C10 | 119.2 (4) | C28—C27—C26 | 121.9 (5) |
C8—C9—H9 | 120.4 | C28—C27—H27 | 119.0 |
C10—C9—H9 | 120.4 | C26—C27—H27 | 119.0 |
C9—C10—C5 | 120.9 (4) | C27—C28—C29 | 119.0 (5) |
C9—C10—H10 | 119.6 | C27—C28—H28 | 120.5 |
C5—C10—H10 | 119.6 | C29—C28—H28 | 120.5 |
C12—C11—H11A | 109.5 | C28—C29—C30 | 119.9 (5) |
C12—C11—H11B | 109.5 | C28—C29—H29 | 120.1 |
H11A—C11—H11B | 109.5 | C30—C29—H29 | 120.1 |
C12—C11—H11C | 109.5 | C25—C30—C29 | 121.2 (4) |
H11A—C11—H11C | 109.5 | C25—C30—H30 | 119.4 |
H11B—C11—H11C | 109.5 | C29—C30—H30 | 119.4 |
C14—N3—N4 | 107.1 (3) | C32—O1—Cu1 | 93.2 (3) |
C14—N3—Cu1 | 136.9 (2) | C32—O2—Cu1 | 87.7 (2) |
N4—N3—Cu1 | 115.9 (2) | C32—C31—H31A | 109.5 |
C12—N4—N3 | 109.8 (3) | C32—C31—H31B | 109.5 |
C12—N4—B1 | 131.5 (3) | H31A—C31—H31B | 109.5 |
N3—N4—B1 | 118.6 (3) | C32—C31—H31C | 109.5 |
N4—C12—C13 | 107.3 (3) | H31A—C31—H31C | 109.5 |
N4—C12—C11 | 123.0 (3) | H31B—C31—H31C | 109.5 |
C13—C12—C11 | 129.7 (3) | O1—C32—O2 | 115.1 (4) |
C12—C13—C14 | 107.2 (3) | O1—C32—C31 | 122.8 (4) |
C12—C13—H13 | 126.4 | O2—C32—C31 | 122.0 (4) |
N3—Cu1—N1—C4 | 140.6 (3) | C12—C13—C14—C15 | 174.5 (3) |
O2—Cu1—N1—C4 | −14.5 (3) | N3—C14—C15—C16 | −145.1 (3) |
N6—Cu1—N1—C4 | −121.6 (3) | C13—C14—C15—C16 | 39.4 (5) |
N3—Cu1—N1—N2 | −56.5 (2) | N3—C14—C15—C20 | 39.3 (5) |
O2—Cu1—N1—N2 | 148.42 (19) | C13—C14—C15—C20 | −136.2 (4) |
N6—Cu1—N1—N2 | 41.2 (2) | C20—C15—C16—C17 | 0.4 (6) |
C4—N1—N2—C2 | 0.6 (3) | C14—C15—C16—C17 | −175.4 (4) |
Cu1—N1—N2—C2 | −167.45 (19) | C15—C16—C17—C18 | −0.8 (7) |
C4—N1—N2—B1 | −175.5 (3) | C16—C17—C18—C19 | 0.8 (8) |
Cu1—N1—N2—B1 | 16.4 (3) | C17—C18—C19—C20 | −0.4 (8) |
N5—B1—N2—C2 | 113.8 (3) | C18—C19—C20—C15 | 0.0 (8) |
N4—B1—N2—C2 | −127.9 (3) | C16—C15—C20—C19 | 0.0 (6) |
N5—B1—N2—N1 | −71.0 (3) | C14—C15—C20—C19 | 175.7 (4) |
N4—B1—N2—N1 | 47.3 (4) | N4—B1—N5—C22 | 95.9 (4) |
N1—N2—C2—C3 | −0.5 (3) | N2—B1—N5—C22 | −146.1 (3) |
B1—N2—C2—C3 | 175.1 (3) | N4—B1—N5—N6 | −87.4 (3) |
N1—N2—C2—C1 | −179.2 (3) | N2—B1—N5—N6 | 30.5 (4) |
B1—N2—C2—C1 | −3.6 (5) | C22—N5—N6—C24 | 2.8 (3) |
N2—C2—C3—C4 | 0.2 (3) | B1—N5—N6—C24 | −174.4 (3) |
C1—C2—C3—C4 | 178.9 (3) | C22—N5—N6—Cu1 | −147.3 (2) |
N2—N1—C4—C3 | −0.4 (3) | B1—N5—N6—Cu1 | 35.5 (3) |
Cu1—N1—C4—C3 | 163.2 (2) | N1—Cu1—N6—C24 | 157.9 (3) |
N2—N1—C4—C5 | 176.3 (3) | O1—Cu1—N6—C24 | −15.5 (3) |
Cu1—N1—C4—C5 | −20.0 (5) | N3—Cu1—N6—C24 | −113.1 (4) |
C2—C3—C4—N1 | 0.1 (3) | O2—Cu1—N6—C24 | 49.6 (4) |
C2—C3—C4—C5 | −176.4 (3) | N1—Cu1—N6—N5 | −69.3 (2) |
N1—C4—C5—C6 | 159.7 (3) | O1—Cu1—N6—N5 | 117.3 (2) |
C3—C4—C5—C6 | −24.2 (5) | N3—Cu1—N6—N5 | 19.70 (19) |
N1—C4—C5—C10 | −25.2 (5) | O2—Cu1—N6—N5 | −177.67 (17) |
C3—C4—C5—C10 | 150.9 (4) | N6—N5—C22—C23 | −2.1 (4) |
C10—C5—C6—C7 | 3.8 (6) | B1—N5—C22—C23 | 174.9 (3) |
C4—C5—C6—C7 | 179.1 (3) | N6—N5—C22—C21 | 177.0 (3) |
C5—C6—C7—C8 | −0.3 (7) | B1—N5—C22—C21 | −6.1 (5) |
C6—C7—C8—C9 | −3.4 (8) | N5—C22—C23—C24 | 0.5 (4) |
C7—C8—C9—C10 | 3.5 (7) | C21—C22—C23—C24 | −178.5 (4) |
C8—C9—C10—C5 | 0.0 (7) | N5—N6—C24—C23 | −2.5 (4) |
C6—C5—C10—C9 | −3.6 (6) | Cu1—N6—C24—C23 | 129.4 (3) |
C4—C5—C10—C9 | −178.8 (4) | N5—N6—C24—C25 | 173.5 (3) |
N1—Cu1—N3—C14 | −129.8 (3) | Cu1—N6—C24—C25 | −54.6 (5) |
O1—Cu1—N3—C14 | 45.9 (3) | C22—C23—C24—N6 | 1.3 (4) |
O2—Cu1—N3—C14 | −1.8 (4) | C22—C23—C24—C25 | −174.3 (3) |
N6—Cu1—N3—C14 | 144.1 (3) | N6—C24—C25—C30 | 3.1 (5) |
N1—Cu1—N3—N4 | 45.3 (2) | C23—C24—C25—C30 | 178.3 (4) |
O1—Cu1—N3—N4 | −139.0 (2) | N6—C24—C25—C26 | −173.0 (3) |
O2—Cu1—N3—N4 | 173.4 (2) | C23—C24—C25—C26 | 2.2 (6) |
N6—Cu1—N3—N4 | −40.8 (2) | C30—C25—C26—C27 | 0.4 (6) |
C14—N3—N4—C12 | −0.7 (3) | C24—C25—C26—C27 | 176.7 (4) |
Cu1—N3—N4—C12 | −177.2 (2) | C25—C26—C27—C28 | −0.8 (8) |
C14—N3—N4—B1 | −177.6 (3) | C26—C27—C28—C29 | 0.5 (8) |
Cu1—N3—N4—B1 | 5.9 (3) | C27—C28—C29—C30 | 0.2 (7) |
N5—B1—N4—C12 | −117.9 (4) | C26—C25—C30—C29 | 0.3 (6) |
N2—B1—N4—C12 | 123.5 (3) | C24—C25—C30—C29 | −175.9 (3) |
N5—B1—N4—N3 | 58.2 (3) | C28—C29—C30—C25 | −0.6 (6) |
N2—B1—N4—N3 | −60.4 (4) | N3—Cu1—O1—C32 | −155.9 (2) |
N3—N4—C12—C13 | −0.2 (4) | O2—Cu1—O1—C32 | −0.5 (2) |
B1—N4—C12—C13 | 176.1 (3) | N6—Cu1—O1—C32 | 105.4 (2) |
N3—N4—C12—C11 | 178.9 (3) | N1—Cu1—O2—C32 | 179.0 (2) |
B1—N4—C12—C11 | −4.8 (5) | O1—Cu1—O2—C32 | 0.5 (2) |
N4—C12—C13—C14 | 1.0 (4) | N3—Cu1—O2—C32 | 55.2 (3) |
C11—C12—C13—C14 | −178.0 (3) | N6—Cu1—O2—C32 | −89.1 (2) |
N4—N3—C14—C13 | 1.3 (3) | Cu1—O1—C32—O2 | 0.8 (3) |
Cu1—N3—C14—C13 | 176.7 (2) | Cu1—O1—C32—C31 | −175.7 (4) |
N4—N3—C14—C15 | −174.9 (3) | Cu1—O2—C32—O1 | −0.8 (3) |
Cu1—N3—C14—C15 | 0.5 (5) | Cu1—O2—C32—C31 | 175.7 (4) |
C12—C13—C14—N3 | −1.5 (4) |