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In the title compound, {[Co(C8H3BrO4)(C12H8N2)(H2O)]·H2O}n, each CoII ion is six-coordinated by three O atoms from three carboxylate groups of three 4-bromoisophthalate dianions, one water molecule, and two N atoms from a 1,10-phenanthroline ligand. The coordination geometry around the CoII cation is octahedral. Whereas the 1,10-phenanthroline ligand chelates to just one CoII cation, the 4-bromoisophthalate dianions are bonded to three CoII cations. The crystal structure is stabilized by several hydrogen bonds.
Supporting information
CCDC reference: 604978
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (C-C) = 0.004 Å
- R factor = 0.029
- wR factor = 0.076
- Data-to-parameter ratio = 13.4
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 2
N1 -CO1 -O1 -C13 -164.60 0.40 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 6
O1 -CO1 -N1 -C1 175.70 0.40 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 11
O1 -CO1 -N1 -C12 -3.60 0.60 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 20
O5 -CO1 -N2 -C10 -160.30 0.50 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 25
O5 -CO1 -N2 -C11 20.30 0.60 1.555 1.555 1.555 1.555
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
5 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
0 ALERT type 2 Indicator that the structure model may be wrong or deficient
0 ALERT type 3 Indicator that the structure quality may be low
5 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Bruker, 2002); software used to prepare material for publication: SHELXL97.
Poly[[[aqua(1,10-phenanthroline)cobalt(II)]-µ
3-4-bromoisophthalato]
monohydrate]
top
Crystal data top
[Co(C8H3BrO4)(C12H8N2)(H2O)]·H2O | F(000) = 2072 |
Mr = 518.18 | Dx = 1.861 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 4543 reflections |
a = 28.8790 (18) Å | θ = 2.5–28.0° |
b = 10.8803 (7) Å | µ = 3.13 mm−1 |
c = 12.8559 (8) Å | T = 298 K |
β = 113.685 (1)° | Block, red |
V = 3699.2 (4) Å3 | 0.32 × 0.29 × 0.25 mm |
Z = 8 | |
Data collection top
Bruker SMART CCD area-detector diffractometer | 3620 independent reflections |
Radiation source: fine-focus sealed tube | 3104 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.020 |
φ and ω scans | θmax = 26.0°, θmin = 2.0° |
Absorption correction: multi-scan (SADABS; Bruker, 2002) | h = −35→28 |
Tmin = 0.381, Tmax = 0.453 | k = −13→13 |
10220 measured reflections | l = −15→15 |
Refinement top
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)] = 0.029 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.076 | H-atom parameters constrained |
S = 1.07 | w = 1/[σ2(Fo2) + (0.0416P)2 + 2.1039P] where P = (Fo2 + 2Fc2)/3 |
3620 reflections | (Δ/σ)max = 0.001 |
271 parameters | Δρmax = 0.40 e Å−3 |
0 restraints | Δρmin = −0.40 e Å−3 |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Co1 | 0.137124 (11) | 0.47644 (3) | 0.00603 (3) | 0.02577 (10) | |
Br1 | 0.450578 (9) | 0.76495 (3) | 0.30212 (2) | 0.04127 (10) | |
O1 | 0.20855 (6) | 0.54588 (14) | 0.07291 (15) | 0.0351 (4) | |
O2 | 0.19233 (7) | 0.74326 (15) | 0.09200 (18) | 0.0418 (5) | |
O3 | 0.36495 (7) | 1.02930 (14) | 0.16204 (14) | 0.0359 (4) | |
O4 | 0.36975 (7) | 1.00312 (15) | 0.33516 (14) | 0.0356 (4) | |
O5 | 0.10159 (7) | 0.65463 (14) | −0.01881 (15) | 0.0368 (4) | |
H5A | 0.1292 | 0.6943 | 0.0106 | 0.055* | |
H5B | 0.0887 | 0.6746 | −0.0886 | 0.055* | |
O6 | 0.14994 (10) | 0.78685 (19) | 0.2639 (2) | 0.0700 (7) | |
H6A | 0.1589 | 0.7749 | 0.2092 | 0.105* | |
H6B | 0.1462 | 0.7174 | 0.2899 | 0.105* | |
N1 | 0.06779 (7) | 0.37824 (17) | −0.05739 (16) | 0.0287 (4) | |
N2 | 0.16275 (7) | 0.29258 (16) | 0.02944 (16) | 0.0254 (4) | |
C1 | 0.02107 (10) | 0.4219 (2) | −0.0994 (2) | 0.0392 (6) | |
H1 | 0.0165 | 0.5066 | −0.1044 | 0.047* | |
C2 | −0.02184 (10) | 0.3461 (3) | −0.1366 (3) | 0.0470 (7) | |
H2 | −0.0541 | 0.3803 | −0.1651 | 0.056* | |
C3 | −0.01576 (10) | 0.2225 (3) | −0.1306 (2) | 0.0443 (7) | |
H3 | −0.0439 | 0.1714 | −0.1548 | 0.053* | |
C4 | 0.03300 (9) | 0.1714 (2) | −0.0879 (2) | 0.0351 (6) | |
C5 | 0.04361 (11) | 0.0423 (2) | −0.0773 (3) | 0.0469 (7) | |
H5 | 0.0169 | −0.0132 | −0.1013 | 0.056* | |
C6 | 0.09098 (11) | 0.0000 (2) | −0.0338 (3) | 0.0453 (7) | |
H6 | 0.0964 | −0.0845 | −0.0272 | 0.054* | |
C7 | 0.13365 (9) | 0.0806 (2) | 0.0029 (2) | 0.0315 (5) | |
C8 | 0.18380 (11) | 0.0424 (2) | 0.0480 (2) | 0.0394 (6) | |
H8 | 0.1914 | −0.0411 | 0.0551 | 0.047* | |
C9 | 0.22188 (10) | 0.1272 (2) | 0.0818 (2) | 0.0387 (6) | |
H9 | 0.2555 | 0.1021 | 0.1112 | 0.046* | |
C10 | 0.20966 (9) | 0.2519 (2) | 0.0717 (2) | 0.0318 (5) | |
H10 | 0.2358 | 0.3089 | 0.0959 | 0.038* | |
C11 | 0.12458 (9) | 0.20824 (19) | −0.00578 (19) | 0.0264 (5) | |
C12 | 0.07411 (9) | 0.2538 (2) | −0.0512 (2) | 0.0273 (5) | |
C13 | 0.22189 (9) | 0.6555 (2) | 0.1014 (2) | 0.0307 (5) | |
C14 | 0.27783 (9) | 0.6820 (2) | 0.1500 (2) | 0.0278 (5) | |
C15 | 0.29471 (9) | 0.8025 (2) | 0.1688 (2) | 0.0292 (5) | |
H15 | 0.2712 | 0.8659 | 0.1506 | 0.035* | |
C16 | 0.34575 (9) | 0.8307 (2) | 0.21413 (19) | 0.0263 (5) | |
C17 | 0.38001 (9) | 0.7333 (2) | 0.2413 (2) | 0.0290 (5) | |
C18 | 0.36390 (10) | 0.6124 (2) | 0.2243 (2) | 0.0357 (6) | |
H18 | 0.3873 | 0.5487 | 0.2434 | 0.043* | |
C19 | 0.31272 (10) | 0.5869 (2) | 0.1787 (2) | 0.0338 (6) | |
H19 | 0.3016 | 0.5058 | 0.1673 | 0.041* | |
C20 | 0.36180 (8) | 0.9634 (2) | 0.23859 (19) | 0.0257 (5) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co1 | 0.02895 (18) | 0.01843 (16) | 0.02924 (18) | −0.00038 (12) | 0.01096 (14) | −0.00020 (12) |
Br1 | 0.02835 (15) | 0.04463 (17) | 0.04666 (18) | 0.00215 (10) | 0.01070 (12) | 0.00103 (12) |
O1 | 0.0319 (9) | 0.0238 (8) | 0.0484 (11) | −0.0063 (7) | 0.0149 (8) | −0.0065 (7) |
O2 | 0.0349 (10) | 0.0260 (9) | 0.0640 (13) | −0.0032 (7) | 0.0195 (10) | −0.0045 (8) |
O3 | 0.0545 (11) | 0.0278 (9) | 0.0283 (9) | −0.0083 (8) | 0.0199 (8) | −0.0002 (7) |
O4 | 0.0510 (11) | 0.0306 (9) | 0.0286 (9) | −0.0098 (8) | 0.0195 (8) | −0.0059 (7) |
O5 | 0.0419 (10) | 0.0272 (9) | 0.0360 (10) | 0.0035 (7) | 0.0100 (8) | 0.0063 (7) |
O6 | 0.103 (2) | 0.0435 (13) | 0.0814 (18) | −0.0055 (12) | 0.0555 (17) | −0.0069 (12) |
N1 | 0.0287 (10) | 0.0267 (10) | 0.0306 (11) | 0.0023 (8) | 0.0118 (9) | 0.0010 (8) |
N2 | 0.0278 (10) | 0.0233 (9) | 0.0259 (10) | −0.0002 (8) | 0.0116 (8) | −0.0010 (8) |
C1 | 0.0337 (14) | 0.0356 (14) | 0.0444 (15) | 0.0089 (11) | 0.0116 (12) | 0.0039 (12) |
C2 | 0.0295 (14) | 0.0554 (18) | 0.0515 (17) | 0.0076 (12) | 0.0116 (13) | −0.0002 (14) |
C3 | 0.0304 (14) | 0.0515 (17) | 0.0489 (17) | −0.0091 (12) | 0.0139 (13) | −0.0057 (13) |
C4 | 0.0323 (13) | 0.0357 (13) | 0.0383 (14) | −0.0062 (11) | 0.0152 (12) | −0.0040 (11) |
C5 | 0.0492 (18) | 0.0319 (14) | 0.0625 (19) | −0.0182 (12) | 0.0256 (15) | −0.0120 (13) |
C6 | 0.0562 (19) | 0.0204 (12) | 0.0629 (19) | −0.0041 (12) | 0.0278 (16) | −0.0023 (12) |
C7 | 0.0405 (14) | 0.0239 (12) | 0.0332 (13) | −0.0012 (10) | 0.0182 (11) | −0.0011 (10) |
C8 | 0.0509 (16) | 0.0222 (12) | 0.0451 (15) | 0.0106 (11) | 0.0193 (13) | 0.0034 (11) |
C9 | 0.0355 (14) | 0.0349 (14) | 0.0442 (15) | 0.0113 (11) | 0.0144 (12) | 0.0035 (12) |
C10 | 0.0289 (13) | 0.0322 (13) | 0.0328 (13) | 0.0014 (10) | 0.0108 (11) | −0.0020 (10) |
C11 | 0.0328 (12) | 0.0213 (11) | 0.0263 (12) | −0.0002 (9) | 0.0129 (10) | 0.0001 (9) |
C12 | 0.0298 (13) | 0.0270 (12) | 0.0261 (12) | −0.0005 (9) | 0.0123 (10) | −0.0005 (9) |
C13 | 0.0343 (13) | 0.0273 (12) | 0.0317 (13) | −0.0039 (10) | 0.0144 (11) | −0.0019 (10) |
C14 | 0.0325 (13) | 0.0247 (11) | 0.0272 (12) | −0.0048 (9) | 0.0129 (10) | −0.0013 (9) |
C15 | 0.0317 (13) | 0.0254 (12) | 0.0300 (13) | −0.0006 (9) | 0.0119 (10) | −0.0002 (9) |
C16 | 0.0317 (12) | 0.0247 (11) | 0.0235 (11) | −0.0026 (9) | 0.0123 (10) | −0.0006 (9) |
C17 | 0.0268 (12) | 0.0319 (12) | 0.0277 (12) | −0.0001 (9) | 0.0104 (10) | −0.0011 (10) |
C18 | 0.0400 (14) | 0.0269 (12) | 0.0401 (15) | 0.0052 (11) | 0.0161 (12) | 0.0004 (11) |
C19 | 0.0412 (14) | 0.0223 (12) | 0.0394 (14) | −0.0038 (10) | 0.0177 (12) | −0.0031 (10) |
C20 | 0.0206 (11) | 0.0259 (11) | 0.0294 (13) | −0.0002 (9) | 0.0088 (10) | −0.0003 (9) |
Geometric parameters (Å, º) top
Co1—O1 | 2.0347 (16) | C3—H3 | 0.9300 |
Co1—N2 | 2.1122 (18) | C4—C12 | 1.409 (3) |
Co1—N1 | 2.1223 (19) | C4—C5 | 1.432 (4) |
Co1—O3i | 2.1382 (16) | C5—C6 | 1.335 (4) |
Co1—O4ii | 2.1489 (16) | C5—H5 | 0.9300 |
Co1—O5 | 2.1565 (16) | C6—C7 | 1.430 (4) |
Br1—C17 | 1.898 (2) | C6—H6 | 0.9300 |
O1—C13 | 1.262 (3) | C7—C8 | 1.390 (4) |
O2—C13 | 1.254 (3) | C7—C11 | 1.409 (3) |
O3—C20 | 1.250 (3) | C8—C9 | 1.366 (4) |
O3—Co1i | 2.1382 (16) | C8—H8 | 0.9300 |
O4—C20 | 1.246 (3) | C9—C10 | 1.395 (3) |
O4—Co1iii | 2.1489 (16) | C9—H9 | 0.9300 |
O5—H5A | 0.8499 | C10—H10 | 0.9300 |
O5—H5B | 0.8496 | C11—C12 | 1.424 (3) |
O6—H6A | 0.8499 | C13—C14 | 1.507 (3) |
O6—H6B | 0.8499 | C14—C15 | 1.386 (3) |
N1—C1 | 1.324 (3) | C14—C19 | 1.386 (3) |
N1—C12 | 1.364 (3) | C15—C16 | 1.384 (3) |
N2—C10 | 1.317 (3) | C15—H15 | 0.9300 |
N2—C11 | 1.364 (3) | C16—C17 | 1.395 (3) |
C1—C2 | 1.403 (4) | C16—C20 | 1.510 (3) |
C1—H1 | 0.9300 | C17—C18 | 1.384 (3) |
C2—C3 | 1.354 (4) | C18—C19 | 1.382 (4) |
C2—H2 | 0.9300 | C18—H18 | 0.9300 |
C3—C4 | 1.404 (4) | C19—H19 | 0.9300 |
| | | |
O1—Co1—N2 | 93.08 (7) | C5—C6—H6 | 119.0 |
O1—Co1—N1 | 171.55 (7) | C7—C6—H6 | 119.0 |
N2—Co1—N1 | 78.49 (7) | C8—C7—C11 | 117.2 (2) |
O1—Co1—O3i | 92.87 (7) | C8—C7—C6 | 124.7 (2) |
N2—Co1—O3i | 88.99 (7) | C11—C7—C6 | 118.1 (2) |
N1—Co1—O3i | 87.59 (7) | C9—C8—C7 | 120.1 (2) |
O1—Co1—O4ii | 90.76 (7) | C9—C8—H8 | 120.0 |
N2—Co1—O4ii | 98.82 (7) | C7—C8—H8 | 120.0 |
N1—Co1—O4ii | 90.00 (7) | C8—C9—C10 | 119.1 (2) |
O3i—Co1—O4ii | 171.21 (7) | C8—C9—H9 | 120.5 |
O1—Co1—O5 | 94.02 (7) | C10—C9—H9 | 120.5 |
N2—Co1—O5 | 172.41 (7) | N2—C10—C9 | 123.0 (2) |
N1—Co1—O5 | 94.38 (7) | N2—C10—H10 | 118.5 |
O3i—Co1—O5 | 93.33 (6) | C9—C10—H10 | 118.5 |
O4ii—Co1—O5 | 78.41 (6) | N2—C11—C7 | 122.5 (2) |
C13—O1—Co1 | 127.82 (16) | N2—C11—C12 | 117.34 (19) |
C20—O3—Co1i | 142.87 (15) | C7—C11—C12 | 120.2 (2) |
C20—O4—Co1iii | 148.16 (15) | N1—C12—C4 | 122.5 (2) |
Co1—O5—H5A | 94.9 | N1—C12—C11 | 117.4 (2) |
Co1—O5—H5B | 111.5 | C4—C12—C11 | 120.1 (2) |
H5A—O5—H5B | 106.0 | O2—C13—O1 | 125.1 (2) |
H6A—O6—H6B | 108.5 | O2—C13—C14 | 118.0 (2) |
C1—N1—C12 | 118.1 (2) | O1—C13—C14 | 116.9 (2) |
C1—N1—Co1 | 128.76 (17) | C15—C14—C19 | 119.5 (2) |
C12—N1—Co1 | 113.19 (15) | C15—C14—C13 | 119.8 (2) |
C10—N2—C11 | 118.1 (2) | C19—C14—C13 | 120.8 (2) |
C10—N2—Co1 | 128.36 (16) | C16—C15—C14 | 121.6 (2) |
C11—N2—Co1 | 113.55 (15) | C16—C15—H15 | 119.2 |
N1—C1—C2 | 123.0 (2) | C14—C15—H15 | 119.2 |
N1—C1—H1 | 118.5 | C15—C16—C17 | 117.7 (2) |
C2—C1—H1 | 118.5 | C15—C16—C20 | 119.0 (2) |
C3—C2—C1 | 119.2 (3) | C17—C16—C20 | 123.1 (2) |
C3—C2—H2 | 120.4 | C18—C17—C16 | 121.5 (2) |
C1—C2—H2 | 120.4 | C18—C17—Br1 | 118.33 (18) |
C2—C3—C4 | 120.1 (2) | C16—C17—Br1 | 120.13 (17) |
C2—C3—H3 | 119.9 | C19—C18—C17 | 119.5 (2) |
C4—C3—H3 | 119.9 | C19—C18—H18 | 120.3 |
C3—C4—C12 | 117.1 (2) | C17—C18—H18 | 120.3 |
C3—C4—C5 | 124.6 (2) | C18—C19—C14 | 120.2 (2) |
C12—C4—C5 | 118.2 (2) | C18—C19—H19 | 119.9 |
C6—C5—C4 | 121.5 (2) | C14—C19—H19 | 119.9 |
C6—C5—H5 | 119.2 | O4—C20—O3 | 122.9 (2) |
C4—C5—H5 | 119.2 | O4—C20—C16 | 117.23 (19) |
C5—C6—C7 | 121.9 (2) | O3—C20—C16 | 119.9 (2) |
| | | |
N2—Co1—O1—C13 | −168.3 (2) | Co1—N2—C11—C12 | −0.6 (3) |
N1—Co1—O1—C13 | −164.6 (4) | C8—C7—C11—N2 | −0.9 (3) |
O3i—Co1—O1—C13 | 102.6 (2) | C6—C7—C11—N2 | 178.4 (2) |
O4ii—Co1—O1—C13 | −69.4 (2) | C8—C7—C11—C12 | 180.0 (2) |
O5—Co1—O1—C13 | 9.0 (2) | C6—C7—C11—C12 | −0.7 (3) |
O1—Co1—N1—C1 | 175.7 (4) | C1—N1—C12—C4 | 0.2 (3) |
N2—Co1—N1—C1 | 179.5 (2) | Co1—N1—C12—C4 | 179.51 (18) |
O3i—Co1—N1—C1 | −91.1 (2) | C1—N1—C12—C11 | −179.9 (2) |
O4ii—Co1—N1—C1 | 80.5 (2) | Co1—N1—C12—C11 | −0.6 (3) |
O5—Co1—N1—C1 | 2.1 (2) | C3—C4—C12—N1 | −0.9 (4) |
O1—Co1—N1—C12 | −3.6 (6) | C5—C4—C12—N1 | −179.7 (2) |
N2—Co1—N1—C12 | 0.25 (16) | C3—C4—C12—C11 | 179.3 (2) |
O3i—Co1—N1—C12 | 89.70 (16) | C5—C4—C12—C11 | 0.5 (4) |
O4ii—Co1—N1—C12 | −98.76 (16) | N2—C11—C12—N1 | 0.8 (3) |
O5—Co1—N1—C12 | −177.14 (16) | C7—C11—C12—N1 | 180.0 (2) |
O1—Co1—N2—C10 | −1.0 (2) | N2—C11—C12—C4 | −179.3 (2) |
N1—Co1—N2—C10 | 179.5 (2) | C7—C11—C12—C4 | −0.2 (3) |
O3i—Co1—N2—C10 | 91.8 (2) | Co1—O1—C13—O2 | −0.7 (4) |
O4ii—Co1—N2—C10 | −92.3 (2) | Co1—O1—C13—C14 | 179.56 (14) |
O5—Co1—N2—C10 | −160.3 (5) | O2—C13—C14—C15 | −8.3 (3) |
O1—Co1—N2—C11 | 179.61 (15) | O1—C13—C14—C15 | 171.4 (2) |
N1—Co1—N2—C11 | 0.17 (15) | O2—C13—C14—C19 | 170.1 (2) |
O3i—Co1—N2—C11 | −87.57 (15) | O1—C13—C14—C19 | −10.2 (3) |
O4ii—Co1—N2—C11 | 88.37 (16) | C19—C14—C15—C16 | 1.1 (4) |
O5—Co1—N2—C11 | 20.3 (6) | C13—C14—C15—C16 | 179.5 (2) |
C12—N1—C1—C2 | 0.5 (4) | C14—C15—C16—C17 | −0.5 (3) |
Co1—N1—C1—C2 | −178.7 (2) | C14—C15—C16—C20 | −176.7 (2) |
N1—C1—C2—C3 | −0.5 (4) | C15—C16—C17—C18 | −0.3 (4) |
C1—C2—C3—C4 | −0.2 (4) | C20—C16—C17—C18 | 175.8 (2) |
C2—C3—C4—C12 | 0.9 (4) | C15—C16—C17—Br1 | 179.28 (17) |
C2—C3—C4—C5 | 179.6 (3) | C20—C16—C17—Br1 | −4.6 (3) |
C3—C4—C5—C6 | −178.6 (3) | C16—C17—C18—C19 | 0.4 (4) |
C12—C4—C5—C6 | 0.1 (4) | Br1—C17—C18—C19 | −179.16 (18) |
C4—C5—C6—C7 | −1.0 (5) | C17—C18—C19—C14 | 0.2 (4) |
C5—C6—C7—C8 | −179.4 (3) | C15—C14—C19—C18 | −0.9 (4) |
C5—C6—C7—C11 | 1.2 (4) | C13—C14—C19—C18 | −179.3 (2) |
C11—C7—C8—C9 | 0.1 (4) | Co1iii—O4—C20—O3 | 165.0 (2) |
C6—C7—C8—C9 | −179.2 (3) | Co1iii—O4—C20—C16 | −12.6 (4) |
C7—C8—C9—C10 | 0.7 (4) | Co1i—O3—C20—O4 | 173.37 (18) |
C11—N2—C10—C9 | 0.0 (4) | Co1i—O3—C20—C16 | −9.1 (4) |
Co1—N2—C10—C9 | −179.31 (18) | C15—C16—C20—O4 | 91.0 (3) |
C8—C9—C10—N2 | −0.8 (4) | C17—C16—C20—O4 | −85.1 (3) |
C10—N2—C11—C7 | 0.9 (3) | C15—C16—C20—O3 | −86.7 (3) |
Co1—N2—C11—C7 | −179.71 (17) | C17—C16—C20—O3 | 97.3 (3) |
C10—N2—C11—C12 | 180.0 (2) | | |
Symmetry codes: (i) −x+1/2, −y+3/2, −z; (ii) −x+1/2, y−1/2, −z+1/2; (iii) −x+1/2, y+1/2, −z+1/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O6—H6B···O3ii | 0.85 | 2.20 | 3.045 (3) | 174 |
O6—H6A···O2 | 0.85 | 2.12 | 2.963 (3) | 171 |
O5—H5B···Br1i | 0.85 | 2.60 | 3.4486 (17) | 180 |
O5—H5A···O2 | 0.85 | 1.78 | 2.613 (2) | 166 |
Symmetry codes: (i) −x+1/2, −y+3/2, −z; (ii) −x+1/2, y−1/2, −z+1/2. |
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