Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806016151/cv2044sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806016151/cv2044Isup2.hkl |
CCDC reference: 286823
Key indicators
- Single-crystal X-ray study
- T = 294 K
- Mean (C-C) = 0.014 Å
- Disorder in main residue
- R factor = 0.059
- wR factor = 0.181
- Data-to-parameter ratio = 12.0
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for O3 PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for O3' PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for Cl1 PLAT411_ALERT_2_B Short Inter H...H Contact H2 .. H2 .. 1.97 Ang. PLAT431_ALERT_2_B Short Inter HL..A Contact Br1 .. O5' .. 3.05 Ang.
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.96 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C4 PLAT301_ALERT_3_C Main Residue Disorder ......................... 12.00 Perc. PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 14 PLAT431_ALERT_2_C Short Inter HL..A Contact Br1 .. O5 .. 3.33 Ang. PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 2 N3 -CU1 -O1 -C1 159.80 1.80 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 6 N2 -CU1 -O2 -C7 176.00 2.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 8 O2 -CU1 -N2 -C8 170.00 2.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 11 O2 -CU1 -N2 -C12 -6.00 3.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 13 O1 -CU1 -N3 -C13 40.00 2.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 16 O1 -CU1 -N3 -C17 -137.00 1.80 1.555 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 9.00 Deg. O3 -CL1 -O3' 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 34.70 Deg. O4 -CL1 -O4' 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 17 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 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 8 ALERT type 4 Improvement, methodology, query or suggestion
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: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.
[Cu(C7H4BrO2)(C10H8N2)]ClO4 | Z = 2 |
Mr = 519.19 | F(000) = 514 |
Triclinic, P1 | Dx = 1.875 Mg m−3 |
a = 8.806 (2) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 10.512 (3) Å | Cell parameters from 1618 reflections |
c = 10.927 (3) Å | θ = 2.6–25.1° |
α = 96.627 (4)° | µ = 3.54 mm−1 |
β = 113.043 (4)° | T = 294 K |
γ = 92.835 (4)° | Block, green |
V = 919.5 (4) Å3 | 0.28 × 0.22 × 0.14 mm |
Bruker SMART CCD area-detector diffractometer | 3193 independent reflections |
Radiation source: fine-focus sealed tube | 2000 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.027 |
φ and ω scans | θmax = 25.0°, θmin = 2.1° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −7→10 |
Tmin = 0.437, Tmax = 0.637 | k = −12→12 |
4590 measured reflections | l = −12→10 |
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)] = 0.059 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.181 | H-atom parameters constrained |
S = 1.01 | w = 1/[σ2(Fo2) + (0.0877P)2 + 2.119P] where P = (Fo2 + 2Fc2)/3 |
3193 reflections | (Δ/σ)max < 0.001 |
266 parameters | Δρmax = 1.15 e Å−3 |
62 restraints | Δρmin = −0.64 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 | Occ. (<1) | |
Cu1 | 0.98547 (11) | 0.08447 (9) | 0.85450 (9) | 0.0483 (3) | |
Br1 | 0.58270 (17) | 0.47866 (11) | 1.20808 (13) | 0.0998 (5) | |
O1 | 0.8432 (6) | 0.0641 (5) | 0.9446 (6) | 0.0570 (14) | |
O2 | 1.0915 (6) | 0.2481 (5) | 0.9668 (5) | 0.0540 (13) | |
N2 | 0.8967 (8) | −0.0830 (6) | 0.7352 (6) | 0.0523 (16) | |
N3 | 1.1402 (7) | 0.0826 (6) | 0.7630 (6) | 0.0478 (15) | |
C1 | 0.7963 (8) | 0.1588 (7) | 1.0037 (7) | 0.0448 (17) | |
C2 | 0.6550 (10) | 0.1350 (8) | 1.0322 (8) | 0.059 (2) | |
H2 | 0.6013 | 0.0519 | 1.0098 | 0.071* | |
C3 | 0.5955 (10) | 0.2279 (9) | 1.0905 (9) | 0.068 (2) | |
H3 | 0.5000 | 0.2092 | 1.1050 | 0.082* | |
C4 | 0.6765 (11) | 0.3522 (8) | 1.1294 (8) | 0.058 (2) | |
C5 | 0.8187 (11) | 0.3808 (8) | 1.1110 (8) | 0.057 (2) | |
H5 | 0.8754 | 0.4629 | 1.1416 | 0.069* | |
C6 | 0.8790 (9) | 0.2851 (7) | 1.0451 (7) | 0.0447 (17) | |
C7 | 1.0268 (10) | 0.3175 (7) | 1.0299 (8) | 0.0537 (19) | |
H7 | 1.0820 | 0.3987 | 1.0709 | 0.064* | |
C8 | 0.7664 (11) | −0.1605 (8) | 0.7239 (8) | 0.064 (2) | |
H8 | 0.7015 | −0.1325 | 0.7693 | 0.076* | |
C9 | 0.7240 (12) | −0.2799 (9) | 0.6478 (9) | 0.074 (3) | |
H9 | 0.6314 | −0.3314 | 0.6414 | 0.089* | |
C10 | 0.8187 (14) | −0.3224 (9) | 0.5819 (9) | 0.079 (3) | |
H10 | 0.7934 | −0.4042 | 0.5318 | 0.094* | |
C11 | 0.9534 (14) | −0.2425 (9) | 0.5900 (8) | 0.073 (3) | |
H11 | 1.0187 | −0.2700 | 0.5449 | 0.088* | |
C12 | 0.9897 (11) | −0.1221 (8) | 0.6653 (7) | 0.054 (2) | |
C13 | 1.1272 (10) | −0.0266 (8) | 0.6814 (8) | 0.0524 (19) | |
C14 | 1.2354 (13) | −0.0434 (10) | 0.6173 (9) | 0.072 (3) | |
H14 | 1.2253 | −0.1197 | 0.5611 | 0.086* | |
C15 | 1.3551 (13) | 0.0520 (10) | 0.6372 (10) | 0.077 (3) | |
H15 | 1.4282 | 0.0409 | 0.5952 | 0.093* | |
C16 | 1.3689 (11) | 0.1640 (10) | 0.7187 (9) | 0.069 (2) | |
H16 | 1.4503 | 0.2304 | 0.7327 | 0.083* | |
C17 | 1.2587 (10) | 0.1763 (8) | 0.7799 (8) | 0.058 (2) | |
H17 | 1.2671 | 0.2529 | 0.8352 | 0.069* | |
Cl1 | 0.7678 (2) | 0.31953 (19) | 0.6589 (2) | 0.0568 (5) | |
O3 | 0.7592 (14) | 0.1909 (6) | 0.6868 (13) | 0.085 (2) | 0.802 (9) |
O4 | 0.6629 (14) | 0.3305 (11) | 0.5281 (8) | 0.127 (4) | 0.802 (9) |
O5 | 0.7461 (13) | 0.4048 (8) | 0.7585 (9) | 0.100 (3) | 0.802 (9) |
O6 | 0.9352 (9) | 0.3500 (10) | 0.6698 (10) | 0.108 (3) | 0.802 (9) |
O3' | 0.776 (5) | 0.1872 (15) | 0.676 (4) | 0.085 (2) | 0.198 (9) |
O4' | 0.758 (4) | 0.336 (4) | 0.5274 (18) | 0.127 (4) | 0.198 (9) |
O5' | 0.624 (3) | 0.367 (3) | 0.673 (3) | 0.100 (3) | 0.198 (9) |
O6' | 0.914 (2) | 0.395 (3) | 0.758 (3) | 0.108 (3) | 0.198 (9) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.0490 (6) | 0.0478 (5) | 0.0552 (6) | 0.0052 (4) | 0.0305 (5) | −0.0005 (4) |
Br1 | 0.1420 (11) | 0.0815 (8) | 0.1213 (10) | 0.0366 (7) | 0.0998 (9) | 0.0085 (7) |
O1 | 0.058 (3) | 0.044 (3) | 0.080 (4) | 0.003 (2) | 0.044 (3) | −0.007 (3) |
O2 | 0.059 (3) | 0.052 (3) | 0.059 (3) | 0.001 (3) | 0.035 (3) | −0.001 (3) |
N2 | 0.056 (4) | 0.050 (4) | 0.052 (4) | 0.004 (3) | 0.022 (3) | 0.010 (3) |
N3 | 0.050 (4) | 0.050 (4) | 0.053 (4) | 0.015 (3) | 0.028 (3) | 0.013 (3) |
C1 | 0.039 (4) | 0.042 (4) | 0.053 (5) | 0.003 (3) | 0.019 (3) | 0.006 (3) |
C2 | 0.056 (5) | 0.056 (5) | 0.072 (6) | −0.004 (4) | 0.036 (4) | −0.003 (4) |
C3 | 0.054 (5) | 0.083 (7) | 0.078 (6) | 0.011 (5) | 0.039 (5) | 0.010 (5) |
C4 | 0.077 (6) | 0.059 (5) | 0.055 (5) | 0.027 (5) | 0.042 (4) | 0.011 (4) |
C5 | 0.076 (6) | 0.045 (4) | 0.056 (5) | 0.004 (4) | 0.034 (4) | 0.001 (4) |
C6 | 0.056 (4) | 0.046 (4) | 0.041 (4) | 0.006 (3) | 0.028 (3) | 0.009 (3) |
C7 | 0.068 (5) | 0.044 (4) | 0.048 (5) | −0.005 (4) | 0.025 (4) | −0.002 (4) |
C8 | 0.065 (6) | 0.065 (6) | 0.057 (5) | 0.007 (5) | 0.022 (4) | 0.005 (4) |
C9 | 0.071 (6) | 0.066 (6) | 0.067 (6) | −0.010 (5) | 0.013 (5) | −0.001 (5) |
C10 | 0.108 (8) | 0.054 (5) | 0.053 (6) | 0.001 (6) | 0.014 (6) | −0.002 (4) |
C11 | 0.110 (8) | 0.062 (6) | 0.050 (5) | 0.025 (6) | 0.035 (5) | 0.005 (4) |
C12 | 0.075 (6) | 0.055 (5) | 0.037 (4) | 0.019 (4) | 0.026 (4) | 0.005 (4) |
C13 | 0.062 (5) | 0.056 (5) | 0.046 (4) | 0.017 (4) | 0.026 (4) | 0.010 (4) |
C14 | 0.100 (7) | 0.073 (6) | 0.063 (6) | 0.035 (6) | 0.052 (5) | 0.009 (5) |
C15 | 0.091 (7) | 0.090 (7) | 0.086 (7) | 0.028 (6) | 0.067 (6) | 0.028 (6) |
C16 | 0.065 (5) | 0.079 (6) | 0.083 (6) | 0.013 (5) | 0.047 (5) | 0.023 (5) |
C17 | 0.060 (5) | 0.057 (5) | 0.066 (5) | 0.010 (4) | 0.036 (4) | 0.011 (4) |
Cl1 | 0.0610 (12) | 0.0567 (12) | 0.0625 (13) | 0.0112 (10) | 0.0346 (10) | 0.0088 (10) |
O3 | 0.093 (5) | 0.063 (4) | 0.101 (5) | 0.009 (3) | 0.042 (4) | 0.012 (4) |
O4 | 0.131 (8) | 0.117 (6) | 0.095 (6) | 0.032 (7) | 0.002 (5) | 0.023 (5) |
O5 | 0.133 (7) | 0.079 (5) | 0.109 (6) | 0.018 (5) | 0.077 (5) | −0.016 (4) |
O6 | 0.086 (5) | 0.125 (7) | 0.128 (7) | 0.006 (5) | 0.064 (5) | 0.008 (5) |
O3' | 0.093 (5) | 0.063 (4) | 0.101 (5) | 0.009 (3) | 0.042 (4) | 0.012 (4) |
O4' | 0.131 (8) | 0.117 (6) | 0.095 (6) | 0.032 (7) | 0.002 (5) | 0.023 (5) |
O5' | 0.133 (7) | 0.079 (5) | 0.109 (6) | 0.018 (5) | 0.077 (5) | −0.016 (4) |
O6' | 0.086 (5) | 0.125 (7) | 0.128 (7) | 0.006 (5) | 0.064 (5) | 0.008 (5) |
Cu1—O1 | 1.890 (5) | C8—H8 | 0.9300 |
Cu1—O2 | 1.947 (5) | C9—C10 | 1.359 (14) |
Cu1—N3 | 1.981 (6) | C9—H9 | 0.9300 |
Cu1—N2 | 1.986 (7) | C10—C11 | 1.386 (14) |
Cu1—O3 | 2.533 (12) | C10—H10 | 0.9300 |
Br1—C4 | 1.894 (7) | C11—C12 | 1.376 (12) |
O1—C1 | 1.296 (8) | C11—H11 | 0.9300 |
O2—C7 | 1.251 (9) | C12—C13 | 1.475 (12) |
N2—C8 | 1.330 (10) | C13—C14 | 1.393 (11) |
N2—C12 | 1.369 (10) | C14—C15 | 1.352 (14) |
N3—C13 | 1.340 (9) | C14—H14 | 0.9300 |
N3—C17 | 1.342 (10) | C15—C16 | 1.361 (13) |
C1—C2 | 1.414 (10) | C15—H15 | 0.9300 |
C1—C6 | 1.416 (10) | C16—C17 | 1.380 (11) |
C2—C3 | 1.343 (11) | C16—H16 | 0.9300 |
C2—H2 | 0.9300 | C17—H17 | 0.9300 |
C3—C4 | 1.393 (12) | Cl1—O4 | 1.387 (7) |
C3—H3 | 0.9300 | Cl1—O5 | 1.407 (6) |
C4—C5 | 1.368 (12) | Cl1—O3 | 1.425 (6) |
C5—C6 | 1.413 (10) | Cl1—O3' | 1.427 (10) |
C5—H5 | 0.9300 | Cl1—O5' | 1.437 (10) |
C6—C7 | 1.406 (10) | Cl1—O4' | 1.438 (10) |
C7—H7 | 0.9300 | Cl1—O6' | 1.442 (10) |
C8—C9 | 1.370 (12) | Cl1—O6 | 1.448 (7) |
O1—Cu1—O2 | 92.2 (2) | N2—C12—C11 | 120.2 (9) |
O1—Cu1—N3 | 172.6 (2) | N2—C12—C13 | 114.3 (7) |
O2—Cu1—N3 | 92.8 (2) | C11—C12—C13 | 125.5 (8) |
O1—Cu1—N2 | 93.3 (2) | N3—C13—C14 | 121.0 (8) |
O2—Cu1—N2 | 174.3 (2) | N3—C13—C12 | 114.4 (7) |
N3—Cu1—N2 | 81.6 (3) | C14—C13—C12 | 124.6 (8) |
C1—O1—Cu1 | 124.2 (5) | C15—C14—C13 | 119.6 (8) |
C7—O2—Cu1 | 124.1 (5) | C15—C14—H14 | 120.2 |
C8—N2—C12 | 119.0 (7) | C13—C14—H14 | 120.2 |
C8—N2—Cu1 | 127.0 (6) | C14—C15—C16 | 120.1 (8) |
C12—N2—Cu1 | 113.9 (6) | C14—C15—H15 | 119.9 |
C13—N3—C17 | 118.3 (7) | C16—C15—H15 | 119.9 |
C13—N3—Cu1 | 115.2 (5) | C15—C16—C17 | 118.2 (9) |
C17—N3—Cu1 | 126.4 (5) | C15—C16—H16 | 120.9 |
O1—C1—C2 | 118.3 (7) | C17—C16—H16 | 120.9 |
O1—C1—C6 | 124.6 (6) | N3—C17—C16 | 122.8 (8) |
C2—C1—C6 | 117.0 (7) | N3—C17—H17 | 118.6 |
C3—C2—C1 | 122.4 (8) | C16—C17—H17 | 118.6 |
C3—C2—H2 | 118.8 | O4—Cl1—O5 | 114.7 (6) |
C1—C2—H2 | 118.8 | O4—Cl1—O3 | 112.1 (6) |
C2—C3—C4 | 120.1 (8) | O5—Cl1—O3 | 109.9 (6) |
C2—C3—H3 | 119.9 | O4—Cl1—O3' | 110 (2) |
C4—C3—H3 | 119.9 | O5—Cl1—O3' | 117.6 (19) |
C5—C4—C3 | 120.7 (7) | O3—Cl1—O3' | 9 (2) |
C5—C4—Br1 | 121.7 (7) | O4—Cl1—O5' | 76.7 (14) |
C3—C4—Br1 | 117.6 (6) | O5—Cl1—O5' | 46.7 (12) |
C4—C5—C6 | 119.7 (8) | O3—Cl1—O5' | 102.6 (17) |
C4—C5—H5 | 120.2 | O3'—Cl1—O5' | 110.9 (11) |
C6—C5—H5 | 120.2 | O4—Cl1—O4' | 34.7 (14) |
C7—C6—C5 | 118.0 (7) | O5—Cl1—O4' | 131.3 (18) |
C7—C6—C1 | 121.9 (7) | O3—Cl1—O4' | 117 (2) |
C5—C6—C1 | 120.0 (7) | O3'—Cl1—O4' | 110.4 (11) |
O2—C7—C6 | 126.5 (7) | O5'—Cl1—O4' | 108.4 (10) |
O2—C7—H7 | 116.7 | O4—Cl1—O6' | 134.0 (17) |
C6—C7—H7 | 116.7 | O5—Cl1—O6' | 63.0 (12) |
N2—C8—C9 | 122.6 (9) | O3—Cl1—O6' | 111.0 (18) |
N2—C8—H8 | 118.7 | O3'—Cl1—O6' | 109.8 (11) |
C9—C8—H8 | 118.7 | O5'—Cl1—O6' | 108.7 (10) |
C10—C9—C8 | 119.3 (10) | O4'—Cl1—O6' | 108.7 (10) |
C10—C9—H9 | 120.4 | O4—Cl1—O6 | 106.5 (6) |
C8—C9—H9 | 120.4 | O5—Cl1—O6 | 107.1 (5) |
C9—C10—C11 | 119.3 (9) | O3—Cl1—O6 | 106.1 (6) |
C9—C10—H10 | 120.4 | O3'—Cl1—O6 | 98.9 (17) |
C11—C10—H10 | 120.4 | O5'—Cl1—O6 | 147.1 (14) |
C12—C11—C10 | 119.6 (9) | O4'—Cl1—O6 | 72.2 (14) |
C12—C11—H11 | 120.2 | O6'—Cl1—O6 | 45.3 (12) |
C10—C11—H11 | 120.2 | ||
O2—Cu1—O1—C1 | 27.3 (6) | O1—C1—C6—C5 | −178.9 (7) |
N3—Cu1—O1—C1 | 159.8 (18) | C2—C1—C6—C5 | −0.4 (11) |
N2—Cu1—O1—C1 | −154.5 (6) | Cu1—O2—C7—C6 | 8.1 (11) |
O1—Cu1—O2—C7 | −21.8 (6) | C5—C6—C7—O2 | −174.9 (7) |
N3—Cu1—O2—C7 | 163.6 (6) | C1—C6—C7—O2 | 8.9 (13) |
N2—Cu1—O2—C7 | 176 (2) | C12—N2—C8—C9 | 2.0 (12) |
O1—Cu1—N2—C8 | 7.9 (7) | Cu1—N2—C8—C9 | −173.7 (6) |
O2—Cu1—N2—C8 | 170 (2) | N2—C8—C9—C10 | 0.6 (14) |
N3—Cu1—N2—C8 | −177.4 (7) | C8—C9—C10—C11 | −1.8 (14) |
O1—Cu1—N2—C12 | −168.0 (5) | C9—C10—C11—C12 | 0.5 (14) |
O2—Cu1—N2—C12 | −6 (3) | C8—N2—C12—C11 | −3.3 (11) |
N3—Cu1—N2—C12 | 6.7 (5) | Cu1—N2—C12—C11 | 173.0 (6) |
O1—Cu1—N3—C13 | 40 (2) | C8—N2—C12—C13 | 177.8 (7) |
O2—Cu1—N3—C13 | 172.3 (5) | Cu1—N2—C12—C13 | −5.9 (8) |
N2—Cu1—N3—C13 | −6.5 (5) | C10—C11—C12—N2 | 2.1 (12) |
O1—Cu1—N3—C17 | −137.0 (18) | C10—C11—C12—C13 | −179.1 (8) |
O2—Cu1—N3—C17 | −4.5 (6) | C17—N3—C13—C14 | 1.0 (11) |
N2—Cu1—N3—C17 | 176.7 (6) | Cu1—N3—C13—C14 | −176.1 (6) |
Cu1—O1—C1—C2 | 161.6 (6) | C17—N3—C13—C12 | −177.9 (7) |
Cu1—O1—C1—C6 | −19.9 (10) | Cu1—N3—C13—C12 | 5.0 (8) |
O1—C1—C2—C3 | −178.5 (8) | N2—C12—C13—N3 | 0.7 (10) |
C6—C1—C2—C3 | 2.9 (12) | C11—C12—C13—N3 | −178.2 (7) |
C1—C2—C3—C4 | −2.2 (14) | N2—C12—C13—C14 | −178.2 (7) |
C2—C3—C4—C5 | −1.1 (13) | C11—C12—C13—C14 | 2.9 (13) |
C2—C3—C4—Br1 | 178.9 (7) | N3—C13—C14—C15 | −0.2 (13) |
C3—C4—C5—C6 | 3.5 (13) | C12—C13—C14—C15 | 178.6 (8) |
Br1—C4—C5—C6 | −176.5 (6) | C13—C14—C15—C16 | −0.5 (14) |
C4—C5—C6—C7 | −179.0 (7) | C14—C15—C16—C17 | 0.4 (14) |
C4—C5—C6—C1 | −2.7 (11) | C13—N3—C17—C16 | −1.1 (12) |
O1—C1—C6—C7 | −2.7 (12) | Cu1—N3—C17—C16 | 175.6 (6) |
C2—C1—C6—C7 | 175.8 (7) | C15—C16—C17—N3 | 0.4 (13) |
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