Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806052548/fl2059sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806052548/fl2059Isup2.hkl |
CCDC reference: 633851
Key indicators
- Single-crystal X-ray study
- T = 173 K
- Mean (C-C) = 0.003 Å
- R factor = 0.044
- wR factor = 0.107
- Data-to-parameter ratio = 24.7
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C30 H20 Br2
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 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 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 1997–2002); cell refinement: SAINT-Plus (Bruker, 2003); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEX (McArdle, 1995); software used to prepare material for publication: OSCAIL (McArdle, 1995) and PLATON (Spek, 2003).
C30H20Br2 | F(000) = 1080 |
Mr = 540.28 | Dx = 1.538 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 4413 reflections |
a = 10.4922 (6) Å | θ = 2.2–30.5° |
b = 9.9679 (5) Å | µ = 3.49 mm−1 |
c = 22.4589 (12) Å | T = 173 K |
β = 96.5800 (14)° | Block, colourless |
V = 2333.4 (2) Å3 | 0.41 × 0.28 × 0.25 mm |
Z = 4 |
Bruker AXS SMART APEX CCD diffractometer | 7124 independent reflections |
Radiation source: fine-focus sealed tube | 6306 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.028 |
ω scans | θmax = 30.6°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS in SAINT-Plus; Bruker, 2003) | h = −14→14 |
Tmin = 0.345, Tmax = 0.418 | k = −14→14 |
26710 measured reflections | l = −32→31 |
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) = 0.107 | H-atom parameters constrained |
S = 1.18 | w = 1/[σ2(Fo2) + (0.0453P)2 + 3P] where P = (Fo2 + 2Fc2)/3 |
7124 reflections | (Δ/σ)max = 0.001 |
289 parameters | Δρmax = 0.93 e Å−3 |
0 restraints | Δρmin = −0.52 e Å−3 |
Experimental. cm-1: 3043, 1599; 1H NMR (300 MHz, CDCl3): δ 6.81 (m, 2H), 6.99 (m, 5H), 7.30 (m, 2H), 7.52 (m, 1H); 13C NMR (300 MHz, CDCl3): δ 120.63, 125.95, 127.17, 129.29, 130.77, 131.40, 131.46, 139.36, 139.99, 140.48, 140.69. Crystals suitable for X-ray crystallographic analysis were obtained from CH2Cl2. |
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. Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane) 3.9984 (0.0092) x + 8.7435 (0.0047) y - 7.4992 (0.0207) z = 10.9820 (0.0059) * -0.0234 (0.0017) C1 * 0.0070 (0.0016) C2 * 0.0159 (0.0016) C3 * -0.0227 (0.0016) C4 * 0.0065 (0.0017) C5 * 0.0169 (0.0017) C6 - 0.8657 (0.0072) Br1 Rms deviation of fitted atoms = 0.0168 2.6934 (0.0101) x + 8.2288 (0.0055) y + 10.5527 (0.0198) z = 11.4963 (0.0042) Angle to previous plane (with approximate e.s.d.) = 47.54 (0.07) * -0.0039 (0.0016) C11 * 0.0084 (0.0017) C12 * -0.0052 (0.0017) C13 * -0.0025 (0.0017) C14 * 0.0069 (0.0018) C15 * -0.0037 (0.0018) C16 Rms deviation of fitted atoms = 0.0055 - 5.9262 (0.0095) x + 8.2251 (0.0062) y + 1.2402 (0.0242) z = 9.5530 (0.0116) Angle to previous plane (with approximate e.s.d.) = 57.90 (0.07) * -0.0049 (0.0017) C21 * 0.0075 (0.0018) C22 * -0.0032 (0.0019) C23 * -0.0037 (0.0020) C24 * 0.0063 (0.0019) C25 * -0.0020 (0.0018) C26 Rms deviation of fitted atoms = 0.0050 - 4.0393 (0.0101) x + 3.3632 (0.0098) y - 18.1752 (0.0134) z = 2.4982 (0.0153) Angle to previous plane (with approximate e.s.d.) = 59.73 (0.09) * 0.0089 (0.0017) C31 * -0.0040 (0.0017) C32 * -0.0047 (0.0018) C33 * 0.0084 (0.0018) C34 * -0.0034 (0.0018) C35 * -0.0052 (0.0018) C36 Rms deviation of fitted atoms = 0.0062 4.9795 (0.0088) x + 2.7482 (0.0093) y - 19.8714 (0.0101) z = 3.0158 (0.0127) Angle to previous plane (with approximate e.s.d.) = 51.07 (0.07) * -0.0053 (0.0016) C41 * -0.0004 (0.0017) C42 * 0.0039 (0.0017) C43 * -0.0018 (0.0017) C44 * -0.0040 (0.0017) C45 * 0.0076 (0.0016) C46 - 0.0335 (0.0033) Br2 Rms deviation of fitted atoms = 0.0045 |
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 | ||
Br1 | 0.78543 (2) | 0.93268 (3) | 0.157222 (12) | 0.02441 (8) | |
Br2 | −0.53736 (2) | 1.37362 (3) | −0.094772 (12) | 0.02435 (8) | |
C1 | 0.2637 (2) | 1.1966 (2) | 0.07445 (10) | 0.0149 (4) | |
C2 | 0.1838 (2) | 1.2673 (2) | 0.11019 (10) | 0.0145 (4) | |
C3 | 0.0586 (2) | 1.3047 (2) | 0.08592 (10) | 0.0139 (4) | |
C4 | 0.0126 (2) | 1.2702 (2) | 0.02630 (10) | 0.0146 (4) | |
C5 | 0.0957 (2) | 1.2053 (2) | −0.00896 (10) | 0.0174 (4) | |
H5 | 0.0667 | 1.1848 | −0.0500 | 0.023* | |
C6 | 0.2188 (2) | 1.1704 (2) | 0.01455 (11) | 0.0172 (4) | |
H6 | 0.2744 | 1.1274 | −0.0107 | 0.022* | |
C11 | 0.3924 (2) | 1.1429 (2) | 0.09768 (10) | 0.0147 (4) | |
C12 | 0.4111 (2) | 1.0696 (2) | 0.15124 (11) | 0.0166 (4) | |
H12 | 0.3423 | 1.0627 | 0.1759 | 0.022* | |
C13 | 0.5273 (2) | 1.0067 (2) | 0.16936 (10) | 0.0167 (4) | |
H13 | 0.5385 | 0.9551 | 0.2057 | 0.022* | |
C14 | 0.6272 (2) | 1.0197 (3) | 0.13397 (11) | 0.0177 (4) | |
C15 | 0.6119 (2) | 1.0936 (3) | 0.08110 (11) | 0.0195 (5) | |
H15 | 0.6818 | 1.1029 | 0.0573 | 0.025* | |
C16 | 0.4945 (2) | 1.1539 (3) | 0.06309 (11) | 0.0184 (5) | |
H16 | 0.4832 | 1.2038 | 0.0263 | 0.024* | |
C21 | 0.2328 (2) | 1.3025 (2) | 0.17316 (10) | 0.0150 (4) | |
C22 | 0.1730 (3) | 1.2537 (3) | 0.22115 (11) | 0.0199 (5) | |
H22 | 0.0961 | 1.2013 | 0.2136 | 0.026* | |
C23 | 0.2245 (3) | 1.2806 (3) | 0.28004 (12) | 0.0275 (6) | |
H23 | 0.1838 | 1.2455 | 0.3129 | 0.036* | |
C24 | 0.3342 (3) | 1.3579 (3) | 0.29102 (12) | 0.0306 (7) | |
H24 | 0.3696 | 1.3764 | 0.3315 | 0.040* | |
C25 | 0.3932 (3) | 1.4088 (3) | 0.24360 (13) | 0.0265 (6) | |
H25 | 0.4686 | 1.4635 | 0.2513 | 0.034* | |
C26 | 0.3431 (2) | 1.3805 (3) | 0.18483 (12) | 0.0204 (5) | |
H26 | 0.3847 | 1.4150 | 0.1521 | 0.026* | |
C31 | −0.0249 (2) | 1.3821 (2) | 0.12335 (10) | 0.0154 (4) | |
C32 | 0.0073 (2) | 1.5133 (2) | 0.14117 (11) | 0.0182 (4) | |
H32 | 0.0859 | 1.5523 | 0.1314 | 0.024* | |
C33 | −0.0744 (3) | 1.5874 (3) | 0.17309 (12) | 0.0225 (5) | |
H33 | −0.0518 | 1.6775 | 0.1853 | 0.029* | |
C34 | −0.1885 (3) | 1.5320 (3) | 0.18748 (11) | 0.0245 (5) | |
H34 | −0.2453 | 1.5843 | 0.2088 | 0.032* | |
C35 | −0.2203 (2) | 1.4013 (3) | 0.17100 (12) | 0.0238 (5) | |
H35 | −0.2983 | 1.3624 | 0.1815 | 0.031* | |
C36 | −0.1387 (2) | 1.3263 (3) | 0.13909 (11) | 0.0191 (5) | |
H36 | −0.1609 | 1.2356 | 0.1278 | 0.025* | |
C41 | −0.1199 (2) | 1.2999 (2) | −0.00178 (10) | 0.0154 (4) | |
C42 | −0.1779 (2) | 1.4260 (2) | 0.00090 (10) | 0.0170 (4) | |
H42 | −0.1318 | 1.4976 | 0.0223 | 0.022* | |
C43 | −0.3011 (2) | 1.4491 (2) | −0.02700 (11) | 0.0183 (4) | |
H43 | −0.3398 | 1.5360 | −0.0250 | 0.024* | |
C44 | −0.3675 (2) | 1.3449 (3) | −0.05777 (11) | 0.0180 (4) | |
C45 | −0.3121 (2) | 1.2184 (3) | −0.06128 (11) | 0.0182 (4) | |
H45 | −0.3588 | 1.1468 | −0.0824 | 0.024* | |
C46 | −0.1886 (2) | 1.1977 (2) | −0.03377 (10) | 0.0171 (4) | |
H46 | −0.1494 | 1.1113 | −0.0367 | 0.022* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Br1 | 0.01810 (12) | 0.03097 (15) | 0.02357 (13) | 0.00907 (10) | −0.00018 (9) | 0.00032 (10) |
Br2 | 0.01606 (12) | 0.03367 (15) | 0.02223 (13) | 0.00058 (10) | −0.00242 (9) | 0.00416 (10) |
C1 | 0.0152 (10) | 0.0155 (10) | 0.0139 (10) | −0.0001 (8) | 0.0007 (8) | 0.0003 (8) |
C2 | 0.0169 (10) | 0.0136 (10) | 0.0129 (9) | −0.0013 (8) | 0.0012 (8) | −0.0003 (8) |
C3 | 0.0150 (10) | 0.0125 (10) | 0.0139 (10) | −0.0006 (8) | 0.0005 (8) | −0.0011 (8) |
C4 | 0.0165 (10) | 0.0145 (10) | 0.0127 (10) | −0.0013 (8) | 0.0006 (8) | 0.0001 (8) |
C5 | 0.0210 (11) | 0.0193 (11) | 0.0116 (10) | 0.0001 (9) | 0.0004 (8) | −0.0012 (8) |
C6 | 0.0175 (11) | 0.0181 (11) | 0.0161 (10) | 0.0010 (8) | 0.0021 (8) | −0.0020 (8) |
C11 | 0.0166 (10) | 0.0127 (10) | 0.0142 (10) | 0.0001 (8) | 0.0001 (8) | −0.0018 (8) |
C12 | 0.0174 (11) | 0.0166 (10) | 0.0162 (10) | −0.0001 (8) | 0.0032 (8) | 0.0002 (8) |
C13 | 0.0194 (11) | 0.0167 (11) | 0.0134 (10) | 0.0010 (8) | −0.0007 (8) | −0.0017 (8) |
C14 | 0.0139 (10) | 0.0192 (11) | 0.0194 (11) | 0.0018 (8) | −0.0006 (8) | −0.0048 (9) |
C15 | 0.0188 (11) | 0.0233 (12) | 0.0175 (11) | 0.0008 (9) | 0.0064 (9) | −0.0008 (9) |
C16 | 0.0207 (11) | 0.0182 (11) | 0.0169 (11) | 0.0001 (9) | 0.0042 (9) | 0.0008 (9) |
C21 | 0.0180 (10) | 0.0148 (10) | 0.0117 (9) | 0.0037 (8) | −0.0009 (8) | −0.0032 (8) |
C22 | 0.0237 (12) | 0.0221 (12) | 0.0141 (10) | 0.0045 (9) | 0.0027 (9) | 0.0001 (9) |
C23 | 0.0328 (14) | 0.0355 (15) | 0.0144 (11) | 0.0137 (12) | 0.0032 (10) | 0.0003 (10) |
C24 | 0.0328 (15) | 0.0390 (16) | 0.0175 (12) | 0.0150 (12) | −0.0076 (10) | −0.0103 (11) |
C25 | 0.0245 (13) | 0.0252 (13) | 0.0271 (13) | 0.0054 (10) | −0.0087 (10) | −0.0107 (11) |
C26 | 0.0211 (11) | 0.0187 (11) | 0.0203 (11) | 0.0020 (9) | −0.0016 (9) | −0.0024 (9) |
C31 | 0.0150 (10) | 0.0180 (10) | 0.0132 (10) | 0.0018 (8) | 0.0012 (8) | 0.0001 (8) |
C32 | 0.0189 (11) | 0.0175 (11) | 0.0177 (11) | 0.0009 (9) | 0.0003 (8) | −0.0017 (9) |
C33 | 0.0260 (13) | 0.0198 (12) | 0.0206 (12) | 0.0081 (10) | −0.0018 (10) | −0.0042 (9) |
C34 | 0.0214 (12) | 0.0356 (15) | 0.0159 (11) | 0.0123 (11) | −0.0001 (9) | −0.0030 (10) |
C35 | 0.0158 (11) | 0.0370 (15) | 0.0188 (11) | 0.0025 (10) | 0.0026 (9) | 0.0003 (10) |
C36 | 0.0182 (11) | 0.0223 (12) | 0.0166 (10) | −0.0014 (9) | 0.0014 (8) | −0.0017 (9) |
C41 | 0.0165 (10) | 0.0184 (11) | 0.0115 (9) | 0.0009 (8) | 0.0017 (8) | 0.0018 (8) |
C42 | 0.0196 (11) | 0.0163 (10) | 0.0147 (10) | −0.0016 (9) | 0.0000 (8) | −0.0001 (8) |
C43 | 0.0224 (11) | 0.0168 (11) | 0.0152 (10) | 0.0029 (9) | 0.0003 (8) | 0.0027 (8) |
C44 | 0.0165 (11) | 0.0232 (12) | 0.0139 (10) | 0.0005 (9) | 0.0004 (8) | 0.0033 (9) |
C45 | 0.0198 (11) | 0.0197 (11) | 0.0147 (10) | −0.0047 (9) | 0.0001 (8) | −0.0020 (9) |
C46 | 0.0211 (11) | 0.0159 (10) | 0.0144 (10) | 0.0003 (9) | 0.0027 (8) | 0.0010 (8) |
Br1—C14 | 1.893 (2) | C23—C24 | 1.384 (5) |
Br2—C44 | 1.900 (2) | C23—H23 | 0.9600 |
C1—C6 | 1.398 (3) | C24—C25 | 1.387 (5) |
C1—C2 | 1.414 (3) | C24—H24 | 0.9600 |
C1—C11 | 1.490 (3) | C25—C26 | 1.392 (4) |
C2—C3 | 1.414 (3) | C25—H25 | 0.9600 |
C2—C21 | 1.490 (3) | C26—H26 | 0.9600 |
C3—C4 | 1.413 (3) | C31—C32 | 1.398 (3) |
C3—C31 | 1.496 (3) | C31—C36 | 1.399 (3) |
C4—C5 | 1.401 (3) | C32—C33 | 1.391 (3) |
C4—C41 | 1.490 (3) | C32—H32 | 0.9600 |
C5—C6 | 1.383 (3) | C33—C34 | 1.390 (4) |
C5—H5 | 0.9600 | C33—H33 | 0.9600 |
C6—H6 | 0.9600 | C34—C35 | 1.385 (4) |
C11—C16 | 1.398 (3) | C34—H34 | 0.9600 |
C11—C12 | 1.402 (3) | C35—C36 | 1.395 (4) |
C12—C13 | 1.390 (3) | C35—H35 | 0.9600 |
C12—H12 | 0.9600 | C36—H36 | 0.9600 |
C13—C14 | 1.392 (3) | C41—C46 | 1.398 (3) |
C13—H13 | 0.9600 | C41—C42 | 1.401 (3) |
C14—C15 | 1.391 (4) | C42—C43 | 1.389 (3) |
C15—C16 | 1.389 (4) | C42—H42 | 0.9600 |
C15—H15 | 0.9600 | C43—C44 | 1.390 (4) |
C16—H16 | 0.9600 | C43—H43 | 0.9600 |
C21—C26 | 1.394 (3) | C44—C45 | 1.395 (4) |
C21—C22 | 1.396 (3) | C45—C46 | 1.386 (3) |
C22—C23 | 1.396 (4) | C45—H45 | 0.9600 |
C22—H22 | 0.9600 | C46—H46 | 0.9600 |
C6—C1—C2 | 118.9 (2) | C23—C24—C25 | 120.1 (2) |
C6—C1—C11 | 117.5 (2) | C23—C24—H24 | 119.9 |
C2—C1—C11 | 123.6 (2) | C25—C24—H24 | 119.9 |
C3—C2—C1 | 119.9 (2) | C24—C25—C26 | 120.0 (3) |
C3—C2—C21 | 120.6 (2) | C24—C25—H25 | 120.0 |
C1—C2—C21 | 119.5 (2) | C26—C25—H25 | 120.0 |
C4—C3—C2 | 120.1 (2) | C25—C26—C21 | 120.4 (3) |
C4—C3—C31 | 120.0 (2) | C25—C26—H26 | 119.8 |
C2—C3—C31 | 119.9 (2) | C21—C26—H26 | 119.8 |
C5—C4—C3 | 118.8 (2) | C32—C31—C36 | 119.0 (2) |
C5—C4—C41 | 117.6 (2) | C32—C31—C3 | 120.3 (2) |
C3—C4—C41 | 123.6 (2) | C36—C31—C3 | 120.6 (2) |
C6—C5—C4 | 121.0 (2) | C33—C32—C31 | 120.1 (2) |
C6—C5—H5 | 119.5 | C33—C32—H32 | 120.0 |
C4—C5—H5 | 119.5 | C31—C32—H32 | 120.0 |
C5—C6—C1 | 121.2 (2) | C34—C33—C32 | 120.5 (2) |
C5—C6—H6 | 119.4 | C34—C33—H33 | 119.8 |
C1—C6—H6 | 119.4 | C32—C33—H33 | 119.8 |
C16—C11—C12 | 118.5 (2) | C35—C34—C33 | 119.9 (2) |
C16—C11—C1 | 119.9 (2) | C35—C34—H34 | 120.0 |
C12—C11—C1 | 121.3 (2) | C33—C34—H34 | 120.0 |
C13—C12—C11 | 121.2 (2) | C34—C35—C36 | 120.0 (2) |
C13—C12—H12 | 119.4 | C34—C35—H35 | 120.0 |
C11—C12—H12 | 119.4 | C36—C35—H35 | 120.0 |
C12—C13—C14 | 118.9 (2) | C35—C36—C31 | 120.5 (2) |
C12—C13—H13 | 120.5 | C35—C36—H36 | 119.7 |
C14—C13—H13 | 120.5 | C31—C36—H36 | 119.7 |
C15—C14—C13 | 121.1 (2) | C46—C41—C42 | 118.4 (2) |
C15—C14—Br1 | 119.32 (18) | C46—C41—C4 | 118.3 (2) |
C13—C14—Br1 | 119.59 (19) | C42—C41—C4 | 123.3 (2) |
C16—C15—C14 | 119.3 (2) | C43—C42—C41 | 121.0 (2) |
C16—C15—H15 | 120.4 | C43—C42—H42 | 119.5 |
C14—C15—H15 | 120.4 | C41—C42—H42 | 119.5 |
C15—C16—C11 | 121.0 (2) | C42—C43—C44 | 119.3 (2) |
C15—C16—H16 | 119.5 | C42—C43—H43 | 120.4 |
C11—C16—H16 | 119.5 | C44—C43—H43 | 120.4 |
C26—C21—C22 | 119.1 (2) | C43—C44—C45 | 121.0 (2) |
C26—C21—C2 | 119.9 (2) | C43—C44—Br2 | 119.82 (19) |
C22—C21—C2 | 120.9 (2) | C45—C44—Br2 | 119.18 (18) |
C21—C22—C23 | 120.3 (3) | C46—C45—C44 | 119.0 (2) |
C21—C22—H22 | 119.8 | C46—C45—H45 | 120.5 |
C23—C22—H22 | 119.8 | C44—C45—H45 | 120.5 |
C24—C23—C22 | 120.0 (3) | C45—C46—C41 | 121.4 (2) |
C24—C23—H23 | 120.0 | C45—C46—H46 | 119.3 |
C22—C23—H23 | 120.0 | C41—C46—H46 | 119.3 |
C6—C1—C2—C3 | 2.9 (3) | C26—C21—C22—C23 | −1.2 (4) |
C11—C1—C2—C3 | −174.6 (2) | C2—C21—C22—C23 | 176.0 (2) |
C6—C1—C2—C21 | −176.7 (2) | C21—C22—C23—C24 | 1.1 (4) |
C11—C1—C2—C21 | 5.9 (3) | C22—C23—C24—C25 | 0.0 (4) |
C1—C2—C3—C4 | 0.8 (3) | C23—C24—C25—C26 | −0.9 (4) |
C21—C2—C3—C4 | −179.6 (2) | C24—C25—C26—C21 | 0.7 (4) |
C1—C2—C3—C31 | −178.7 (2) | C22—C21—C26—C25 | 0.3 (4) |
C21—C2—C3—C31 | 0.9 (3) | C2—C21—C26—C25 | −177.0 (2) |
C2—C3—C4—C5 | −3.6 (3) | C4—C3—C31—C32 | −113.0 (3) |
C31—C3—C4—C5 | 175.9 (2) | C2—C3—C31—C32 | 66.5 (3) |
C2—C3—C4—C41 | 176.9 (2) | C4—C3—C31—C36 | 64.6 (3) |
C31—C3—C4—C41 | −3.6 (3) | C2—C3—C31—C36 | −115.9 (3) |
C3—C4—C5—C6 | 2.7 (4) | C36—C31—C32—C33 | −1.2 (4) |
C41—C4—C5—C6 | −177.8 (2) | C3—C31—C32—C33 | 176.4 (2) |
C4—C5—C6—C1 | 1.1 (4) | C31—C32—C33—C34 | 0.0 (4) |
C2—C1—C6—C5 | −3.8 (4) | C32—C33—C34—C35 | 1.2 (4) |
C11—C1—C6—C5 | 173.7 (2) | C33—C34—C35—C36 | −1.1 (4) |
C6—C1—C11—C16 | 43.8 (3) | C34—C35—C36—C31 | −0.2 (4) |
C2—C1—C11—C16 | −138.8 (2) | C32—C31—C36—C35 | 1.4 (4) |
C6—C1—C11—C12 | −130.0 (2) | C3—C31—C36—C35 | −176.2 (2) |
C2—C1—C11—C12 | 47.5 (3) | C5—C4—C41—C46 | 47.3 (3) |
C16—C11—C12—C13 | −1.2 (4) | C3—C4—C41—C46 | −133.2 (2) |
C1—C11—C12—C13 | 172.6 (2) | C5—C4—C41—C42 | −130.9 (2) |
C11—C12—C13—C14 | 1.4 (4) | C3—C4—C41—C42 | 48.6 (3) |
C12—C13—C14—C15 | −0.3 (4) | C46—C41—C42—C43 | 0.6 (3) |
C12—C13—C14—Br1 | −179.09 (18) | C4—C41—C42—C43 | 178.8 (2) |
C13—C14—C15—C16 | −0.8 (4) | C41—C42—C43—C44 | 0.3 (4) |
Br1—C14—C15—C16 | 177.96 (19) | C42—C43—C44—C45 | −0.4 (4) |
C14—C15—C16—C11 | 0.9 (4) | C42—C43—C44—Br2 | 178.70 (18) |
C12—C11—C16—C15 | 0.1 (4) | C43—C44—C45—C46 | −0.4 (4) |
C1—C11—C16—C15 | −173.9 (2) | Br2—C44—C45—C46 | −179.45 (17) |
C3—C2—C21—C26 | −121.2 (3) | C44—C45—C46—C41 | 1.3 (4) |
C1—C2—C21—C26 | 58.4 (3) | C42—C41—C46—C45 | −1.4 (3) |
C3—C2—C21—C22 | 61.6 (3) | C4—C41—C46—C45 | −179.7 (2) |
C1—C2—C21—C22 | −118.8 (3) |
Atoms | Angles | |||
C1-C2-C3-C4-C5-C6 | 47.68 (10) | 59.33 (11) | 66.42 (11) | 48.08 (10) |
C11-C12-C13-C14-C15-C16 | 58.09 (11) | 75.22 (11) | 85.92 (11) | |
C21-C22-C23-C24-C25-C26 | 59.72 (12) | 88.13 (12) | ||
C31-C32-C33-C34-C35-C36 | 51.11 (12) | |||
C41-C42-C43-C44-C45-C46 |
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