Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802010401/cv6114sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536802010401/cv6114Isup2.hkl |
CCDC reference: 189912
Key indicators
- Single-crystal X-ray study
- T = 136 K
- Mean (C-C) = 0.011 Å
- R factor = 0.035
- wR factor = 0.070
- Data-to-parameter ratio = 13.3
checkCIF results
No syntax errors found
Alert Level A:
PLAT_213 Alert A Atom C24 has ADP max/min Ratio ........... 5.60 prolate
Author response: The elongated thermal ellipsoid on atom C24 was noted. Given the face-centered indexed correction, we are uncertain as to why this atom has such a disparate thermal parameter ratio. |
Alert Level B:
PLAT_111 Alert B ADDSYM detects (pseudo) centre of symmetry ... 80 Perc Fit
Author response: This crystal was found to be inversion twinned. |
Alert Level C:
GOODF_01 Alert C The least squares goodness of fit parameter lies outside the range 0.80 <> 2.00 Goodness of fit given = 0.742 THETM_01 Alert C The value of sine(theta_max)/wavelength is less than 0.590 Calculated sin(theta_max)/wavelength = 0.5875 PLAT_213 Alert C Atom C15 has ADP max/min Ratio ........... 3.60 oblate PLAT_213 Alert C Atom C34 has ADP max/min Ratio ........... 3.40 oblate General Notes
REFLT_03 From the CIF: _diffrn_reflns_theta_max 24.68 From the CIF: _reflns_number_total 9744 Count of symmetry unique reflns 5609 Completeness (_total/calc) 173.72% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 4135 Fraction of Friedel pairs measured 0.737 Are heavy atom types Z>Si present yes 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.
1 Alert Level A = Potentially serious problem
1 Alert Level B = Potential problem
4 Alert Level C = Please check
Data collection: SMART (Bruker, 1999); cell refinement: SAINT (Siemens, 1995); data reduction: SAINT; program(s) used to solve structure: XS in SHELXTL (Bruker, 2001); program(s) used to refine structure: XL in SHELXTL; molecular graphics: SHELXTL.
C24H15Br3 | Dx = 1.807 Mg m−3 |
Mr = 543.09 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, P212121 | Cell parameters from 6200 reflections |
a = 14.4165 (3) Å | θ = 1.8–24.8° |
b = 18.9655 (4) Å | µ = 6.07 mm−1 |
c = 21.9088 (2) Å | T = 136 K |
V = 5990.22 (19) Å3 | Parallelepiped, colorless |
Z = 12 | 0.37 × 0.17 × 0.07 mm |
F(000) = 3168 |
Siemens SMART CCD diffractometer | 9744 independent reflections |
Radiation source: fine-focus sealed tube | 6390 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.090 |
ω scans | θmax = 24.7°, θmin = 1.8° |
Absorption correction: analytical (XPREP; Blessing, 1995) | h = −10→16 |
Tmin = 0.212, Tmax = 0.669 | k = −20→22 |
26670 measured reflections | l = −25→25 |
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)] = 0.035 | H-atom parameters constrained |
wR(F2) = 0.070 | w = 1/[σ2(Fo2) + (0.02P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.74 | (Δ/σ)max = 0.029 |
9744 reflections | Δρmax = 0.42 e Å−3 |
731 parameters | Δρmin = −0.56 e Å−3 |
0 restraints | Absolute structure: Flack (1983), 4135 Friedel pairs [Please check] |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.0 (3) |
Experimental. 52% Inversion Twinned Crystal [-1 0 0 0 - 1 0 0 0 - 1] Face Indexed Absorption Correction Applied |
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 | ||
Br1 | 0.45167 (6) | 0.10847 (5) | −0.05064 (4) | 0.0422 (3) | |
Br2 | 0.48216 (7) | 0.06305 (5) | 0.55170 (4) | 0.0406 (3) | |
Br3 | 0.96738 (6) | 0.53996 (4) | 0.26551 (4) | 0.0235 (2) | |
Br4 | 0.17547 (6) | 0.07565 (5) | −0.06665 (4) | 0.0309 (2) | |
Br5 | 0.10990 (6) | 0.10842 (5) | 0.54198 (4) | 0.0369 (2) | |
Br6 | 0.64029 (6) | 0.54175 (4) | 0.23930 (4) | 0.0254 (2) | |
Br7 | −0.19597 (6) | 0.06913 (5) | −0.03744 (4) | 0.0388 (3) | |
Br8 | −0.15706 (6) | 0.08387 (4) | 0.56348 (3) | 0.0282 (2) | |
Br9 | 0.30216 (6) | 0.55008 (4) | 0.24342 (4) | 0.0263 (2) | |
C11 | 0.5830 (6) | 0.2172 (4) | 0.2001 (3) | 0.012 (2) | |
C12 | 0.5553 (5) | 0.1864 (4) | 0.2549 (4) | 0.019 (2) | |
H12A | 0.5071 | 0.1524 | 0.2546 | 0.022* | |
C13 | 0.5968 (6) | 0.2044 (4) | 0.3101 (4) | 0.013 (2) | |
C14 | 0.6673 (5) | 0.2548 (5) | 0.3099 (4) | 0.018 (2) | |
H14A | 0.6989 | 0.2651 | 0.3469 | 0.021* | |
C15 | 0.6928 (5) | 0.2906 (4) | 0.2566 (4) | 0.0131 (19) | |
C16 | 0.6494 (6) | 0.2705 (4) | 0.2023 (4) | 0.018 (2) | |
H16A | 0.6658 | 0.2940 | 0.1655 | 0.021* | |
C21 | 0.5458 (5) | 0.1926 (4) | 0.1407 (3) | 0.0127 (19) | |
C22 | 0.5329 (5) | 0.2377 (4) | 0.0916 (3) | 0.0170 (19) | |
H22A | 0.5435 | 0.2868 | 0.0969 | 0.020* | |
C23 | 0.5048 (5) | 0.2128 (4) | 0.0348 (4) | 0.025 (2) | |
H23A | 0.4981 | 0.2441 | 0.0013 | 0.031* | |
C24 | 0.4870 (5) | 0.1417 (4) | 0.0279 (3) | 0.020 (2) | |
C25 | 0.4971 (5) | 0.0964 (4) | 0.0759 (4) | 0.023 (2) | |
H25A | 0.4842 | 0.0477 | 0.0707 | 0.028* | |
C26 | 0.5262 (5) | 0.1214 (4) | 0.1321 (3) | 0.023 (2) | |
H26A | 0.5328 | 0.0895 | 0.1653 | 0.027* | |
C31 | 0.5683 (6) | 0.1694 (4) | 0.3681 (3) | 0.014 (2) | |
C32 | 0.4752 (5) | 0.1564 (4) | 0.3816 (3) | 0.0202 (19) | |
H32A | 0.4289 | 0.1696 | 0.3529 | 0.024* | |
C33 | 0.4491 (5) | 0.1253 (4) | 0.4349 (3) | 0.026 (2) | |
H33A | 0.3855 | 0.1172 | 0.4438 | 0.031* | |
C34 | 0.5167 (6) | 0.1060 (4) | 0.4755 (3) | 0.021 (2) | |
C35 | 0.6097 (5) | 0.1165 (4) | 0.4647 (3) | 0.0225 (19) | |
H35A | 0.6550 | 0.1023 | 0.4937 | 0.027* | |
C36 | 0.6355 (5) | 0.1483 (4) | 0.4104 (3) | 0.0190 (19) | |
H36A | 0.6993 | 0.1559 | 0.4018 | 0.023* | |
C41 | 0.7618 (5) | 0.3481 (4) | 0.2590 (4) | 0.0137 (19) | |
C42 | 0.7803 (5) | 0.3844 (4) | 0.3128 (3) | 0.018 (2) | |
H42A | 0.7494 | 0.3702 | 0.3491 | 0.021* | |
C43 | 0.8420 (5) | 0.4405 (4) | 0.3158 (3) | 0.018 (2) | |
H43A | 0.8535 | 0.4642 | 0.3532 | 0.021* | |
C44 | 0.8867 (5) | 0.4610 (4) | 0.2622 (4) | 0.0163 (19) | |
C45 | 0.8713 (6) | 0.4257 (4) | 0.2077 (3) | 0.019 (2) | |
H45A | 0.9018 | 0.4401 | 0.1714 | 0.023* | |
C46 | 0.8107 (6) | 0.3691 (4) | 0.2072 (3) | 0.017 (2) | |
H46A | 0.8021 | 0.3438 | 0.1702 | 0.021* | |
C51 | 0.2674 (6) | 0.2108 (4) | 0.1825 (4) | 0.014 (2) | |
C52 | 0.2287 (5) | 0.1872 (4) | 0.2374 (4) | 0.0142 (19) | |
H52A | 0.1859 | 0.1490 | 0.2369 | 0.017* | |
C53 | 0.2521 (6) | 0.2191 (4) | 0.2934 (4) | 0.015 (2) | |
C54 | 0.3164 (5) | 0.2739 (4) | 0.2936 (4) | 0.015 (2) | |
H54A | 0.3337 | 0.2951 | 0.3312 | 0.018* | |
C55 | 0.3558 (5) | 0.2980 (4) | 0.2391 (4) | 0.0147 (19) | |
C56 | 0.3314 (6) | 0.2656 (5) | 0.1845 (4) | 0.017 (2) | |
H56A | 0.3591 | 0.2813 | 0.1476 | 0.021* | |
C61 | 0.2447 (6) | 0.1773 (4) | 0.1229 (4) | 0.015 (2) | |
C62 | 0.2339 (5) | 0.2201 (4) | 0.0711 (4) | 0.024 (2) | |
H62A | 0.2399 | 0.2698 | 0.0745 | 0.029* | |
C63 | 0.2143 (5) | 0.1895 (4) | 0.0149 (4) | 0.024 (2) | |
H63A | 0.2078 | 0.2185 | −0.0202 | 0.028* | |
C64 | 0.2042 (6) | 0.1174 (4) | 0.0096 (3) | 0.019 (2) | |
C65 | 0.2148 (5) | 0.0740 (4) | 0.0610 (3) | 0.0234 (19) | |
H65A | 0.2091 | 0.0242 | 0.0580 | 0.028* | |
C66 | 0.2341 (5) | 0.1068 (4) | 0.1169 (3) | 0.0193 (19) | |
H66A | 0.2400 | 0.0781 | 0.1523 | 0.023* | |
C71 | 0.2135 (6) | 0.1914 (4) | 0.3521 (4) | 0.013 (2) | |
C72 | 0.1875 (5) | 0.1215 (4) | 0.3605 (3) | 0.0195 (19) | |
H72A | 0.1903 | 0.0901 | 0.3267 | 0.023* | |
C73 | 0.1579 (5) | 0.0962 (4) | 0.4160 (3) | 0.023 (2) | |
H73A | 0.1434 | 0.0477 | 0.4209 | 0.028* | |
C74 | 0.1496 (5) | 0.1424 (4) | 0.4643 (3) | 0.020 (2) | |
C75 | 0.1704 (5) | 0.2126 (4) | 0.4579 (4) | 0.027 (2) | |
H75A | 0.1633 | 0.2439 | 0.4914 | 0.033* | |
C76 | 0.2024 (5) | 0.2379 (4) | 0.4011 (3) | 0.020 (2) | |
H76A | 0.2165 | 0.2865 | 0.3962 | 0.024* | |
C81 | 0.4252 (5) | 0.3569 (4) | 0.2403 (4) | 0.0141 (19) | |
C82 | 0.4772 (6) | 0.3720 (4) | 0.2916 (4) | 0.017 (2) | |
H82A | 0.4698 | 0.3441 | 0.3273 | 0.020* | |
C83 | 0.5402 (6) | 0.4276 (5) | 0.2918 (3) | 0.020 (2) | |
H83A | 0.5745 | 0.4384 | 0.3276 | 0.024* | |
C84 | 0.5524 (5) | 0.4670 (4) | 0.2392 (4) | 0.0154 (19) | |
C85 | 0.5017 (5) | 0.4527 (4) | 0.1872 (3) | 0.018 (2) | |
H85A | 0.5097 | 0.4804 | 0.1515 | 0.022* | |
C86 | 0.4394 (5) | 0.3977 (4) | 0.1878 (4) | 0.019 (2) | |
H86A | 0.4053 | 0.3871 | 0.1518 | 0.022* | |
C91 | −0.0609 (6) | 0.2063 (4) | 0.2015 (4) | 0.015 (2) | |
C92 | −0.0928 (5) | 0.1833 (3) | 0.2578 (4) | 0.0140 (18) | |
H92A | −0.1378 | 0.1468 | 0.2593 | 0.017* | |
C93 | −0.0607 (6) | 0.2121 (4) | 0.3123 (3) | 0.016 (2) | |
C94 | 0.0015 (5) | 0.2693 (4) | 0.3090 (4) | 0.016 (2) | |
H94A | 0.0232 | 0.2901 | 0.3458 | 0.019* | |
C95 | 0.0321 (5) | 0.2962 (4) | 0.2532 (4) | 0.0162 (19) | |
C96 | 0.0011 (6) | 0.2624 (4) | 0.2000 (4) | 0.017 (2) | |
H96A | 0.0233 | 0.2785 | 0.1617 | 0.021* | |
C101 | −0.0924 (6) | 0.1737 (4) | 0.1440 (4) | 0.015 (2) | |
C102 | −0.0306 (6) | 0.1563 (4) | 0.0974 (3) | 0.0210 (19) | |
H10A | 0.0336 | 0.1658 | 0.1027 | 0.025* | |
C103 | −0.0603 (5) | 0.1256 (4) | 0.0441 (3) | 0.024 (2) | |
H10B | −0.0172 | 0.1141 | 0.0129 | 0.029* | |
C104 | −0.1542 (6) | 0.1116 (4) | 0.0365 (3) | 0.0185 (19) | |
C105 | −0.2179 (6) | 0.1276 (4) | 0.0806 (3) | 0.023 (2) | |
H10C | −0.2820 | 0.1186 | 0.0743 | 0.028* | |
C106 | −0.1870 (5) | 0.1571 (4) | 0.1350 (3) | 0.021 (2) | |
H10D | −0.2302 | 0.1664 | 0.1667 | 0.025* | |
C111 | −0.0870 (5) | 0.1820 (4) | 0.3723 (4) | 0.015 (2) | |
C112 | −0.0983 (5) | 0.1094 (4) | 0.3795 (3) | 0.022 (2) | |
H11A | −0.0918 | 0.0793 | 0.3451 | 0.027* | |
C113 | −0.1186 (5) | 0.0805 (4) | 0.4357 (3) | 0.0207 (19) | |
H11B | −0.1248 | 0.0309 | 0.4400 | 0.025* | |
C114 | −0.1298 (5) | 0.1244 (4) | 0.4859 (3) | 0.021 (2) | |
C115 | −0.1206 (5) | 0.1962 (4) | 0.4807 (4) | 0.023 (2) | |
H11C | −0.1283 | 0.2257 | 0.5153 | 0.028* | |
C116 | −0.0997 (5) | 0.2254 (4) | 0.4236 (3) | 0.019 (2) | |
H11D | −0.0939 | 0.2750 | 0.4195 | 0.023* | |
C121 | 0.0990 (5) | 0.3568 (4) | 0.2506 (4) | 0.0150 (19) | |
C122 | 0.1239 (6) | 0.3927 (4) | 0.3035 (3) | 0.021 (2) | |
H12B | 0.0987 | 0.3779 | 0.3414 | 0.025* | |
C123 | 0.1856 (5) | 0.4506 (4) | 0.3025 (3) | 0.019 (2) | |
H12C | 0.2034 | 0.4741 | 0.3390 | 0.023* | |
C124 | 0.2188 (5) | 0.4715 (4) | 0.2466 (4) | 0.020 (2) | |
C125 | 0.1947 (6) | 0.4381 (5) | 0.1939 (3) | 0.026 (2) | |
H12D | 0.2186 | 0.4540 | 0.1559 | 0.031* | |
C126 | 0.1352 (6) | 0.3808 (4) | 0.1959 (3) | 0.023 (2) | |
H12E | 0.1189 | 0.3575 | 0.1591 | 0.028* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Br1 | 0.0574 (6) | 0.0519 (6) | 0.0174 (5) | −0.0165 (5) | −0.0069 (5) | −0.0086 (4) |
Br2 | 0.0582 (6) | 0.0457 (6) | 0.0178 (5) | −0.0205 (5) | 0.0041 (5) | 0.0089 (4) |
Br3 | 0.0192 (5) | 0.0195 (5) | 0.0318 (5) | −0.0041 (4) | 0.0000 (4) | −0.0038 (4) |
Br4 | 0.0423 (6) | 0.0349 (5) | 0.0154 (4) | −0.0078 (4) | −0.0040 (4) | −0.0041 (4) |
Br5 | 0.0398 (6) | 0.0539 (6) | 0.0171 (5) | −0.0140 (5) | 0.0019 (4) | 0.0088 (4) |
Br6 | 0.0191 (5) | 0.0229 (5) | 0.0343 (5) | −0.0054 (4) | −0.0035 (4) | 0.0047 (4) |
Br7 | 0.0565 (6) | 0.0425 (6) | 0.0172 (5) | −0.0209 (5) | −0.0016 (4) | −0.0067 (4) |
Br8 | 0.0344 (5) | 0.0357 (6) | 0.0146 (4) | −0.0033 (4) | 0.0024 (4) | 0.0048 (4) |
Br9 | 0.0213 (5) | 0.0208 (5) | 0.0368 (5) | −0.0041 (4) | 0.0042 (4) | −0.0039 (4) |
C11 | 0.013 (5) | 0.017 (5) | 0.008 (4) | 0.005 (4) | 0.003 (4) | 0.004 (3) |
C12 | 0.017 (5) | 0.010 (4) | 0.029 (5) | 0.003 (3) | 0.001 (4) | −0.002 (4) |
C13 | 0.013 (5) | 0.017 (5) | 0.008 (4) | 0.003 (4) | 0.001 (4) | 0.004 (3) |
C14 | 0.014 (5) | 0.023 (5) | 0.015 (4) | 0.007 (4) | −0.009 (4) | −0.002 (4) |
C15 | 0.015 (5) | 0.006 (4) | 0.018 (5) | 0.007 (4) | 0.004 (4) | −0.001 (4) |
C16 | 0.019 (5) | 0.010 (5) | 0.023 (5) | 0.007 (4) | 0.001 (4) | 0.000 (4) |
C21 | 0.012 (5) | 0.014 (4) | 0.013 (4) | −0.004 (4) | 0.003 (4) | −0.002 (3) |
C22 | 0.022 (5) | 0.017 (5) | 0.012 (4) | −0.003 (4) | −0.001 (4) | 0.004 (3) |
C23 | 0.026 (5) | 0.036 (6) | 0.015 (5) | −0.008 (4) | 0.000 (4) | −0.002 (4) |
C24 | 0.018 (5) | 0.039 (6) | 0.002 (4) | −0.003 (4) | −0.002 (4) | −0.004 (4) |
C25 | 0.029 (5) | 0.017 (5) | 0.023 (5) | −0.005 (4) | 0.003 (4) | −0.003 (4) |
C26 | 0.024 (5) | 0.027 (5) | 0.017 (5) | 0.001 (4) | 0.001 (4) | 0.002 (4) |
C31 | 0.019 (5) | 0.020 (5) | 0.003 (4) | −0.001 (4) | 0.003 (4) | −0.001 (4) |
C32 | 0.017 (5) | 0.026 (5) | 0.018 (5) | 0.000 (4) | 0.000 (4) | 0.003 (4) |
C33 | 0.027 (5) | 0.024 (5) | 0.027 (5) | −0.008 (4) | 0.004 (4) | −0.002 (4) |
C34 | 0.036 (6) | 0.023 (5) | 0.005 (4) | −0.003 (4) | 0.001 (4) | 0.006 (4) |
C35 | 0.030 (5) | 0.016 (4) | 0.022 (5) | −0.006 (4) | 0.001 (4) | 0.008 (4) |
C36 | 0.015 (5) | 0.015 (5) | 0.027 (5) | −0.006 (4) | 0.000 (4) | 0.003 (4) |
C41 | 0.014 (4) | 0.016 (4) | 0.012 (4) | 0.005 (4) | 0.000 (4) | 0.001 (4) |
C42 | 0.015 (5) | 0.027 (5) | 0.011 (4) | 0.002 (4) | 0.004 (4) | 0.004 (4) |
C43 | 0.022 (5) | 0.016 (5) | 0.015 (4) | 0.007 (4) | −0.001 (4) | −0.008 (4) |
C44 | 0.011 (4) | 0.009 (4) | 0.029 (5) | 0.001 (3) | 0.001 (4) | 0.006 (4) |
C45 | 0.029 (5) | 0.018 (5) | 0.012 (4) | −0.004 (5) | 0.004 (4) | −0.003 (4) |
C46 | 0.022 (5) | 0.017 (5) | 0.012 (4) | 0.002 (4) | −0.005 (4) | −0.008 (3) |
C51 | 0.010 (5) | 0.010 (5) | 0.022 (5) | 0.005 (4) | 0.002 (4) | 0.000 (4) |
C52 | 0.012 (4) | 0.015 (4) | 0.016 (5) | 0.006 (3) | 0.000 (4) | −0.002 (4) |
C53 | 0.011 (5) | 0.019 (5) | 0.016 (5) | 0.007 (4) | 0.001 (4) | −0.002 (4) |
C54 | 0.013 (5) | 0.017 (5) | 0.015 (5) | −0.002 (4) | −0.001 (4) | −0.003 (4) |
C55 | 0.014 (5) | 0.014 (4) | 0.015 (5) | 0.000 (4) | 0.006 (4) | −0.002 (4) |
C56 | 0.020 (5) | 0.020 (5) | 0.012 (4) | 0.002 (4) | −0.003 (4) | 0.001 (4) |
C61 | 0.009 (5) | 0.019 (5) | 0.018 (5) | 0.003 (4) | 0.000 (4) | −0.005 (4) |
C62 | 0.032 (5) | 0.017 (5) | 0.024 (5) | 0.000 (4) | −0.002 (4) | 0.002 (4) |
C63 | 0.029 (6) | 0.023 (5) | 0.019 (5) | 0.000 (4) | −0.002 (4) | 0.002 (3) |
C64 | 0.023 (5) | 0.024 (5) | 0.010 (4) | −0.006 (4) | 0.000 (4) | −0.006 (4) |
C65 | 0.029 (5) | 0.019 (4) | 0.023 (5) | −0.006 (4) | −0.003 (4) | −0.002 (4) |
C66 | 0.028 (5) | 0.017 (5) | 0.013 (4) | −0.002 (4) | −0.009 (4) | 0.000 (4) |
C71 | 0.008 (5) | 0.014 (5) | 0.015 (5) | 0.003 (4) | −0.004 (4) | 0.000 (3) |
C72 | 0.022 (5) | 0.023 (5) | 0.014 (4) | −0.003 (4) | −0.005 (4) | −0.005 (4) |
C73 | 0.022 (5) | 0.018 (5) | 0.030 (5) | −0.007 (4) | 0.006 (4) | 0.003 (4) |
C74 | 0.015 (5) | 0.029 (5) | 0.017 (5) | −0.010 (4) | 0.002 (4) | 0.008 (4) |
C75 | 0.032 (5) | 0.027 (5) | 0.022 (5) | −0.001 (4) | 0.004 (5) | −0.006 (4) |
C76 | 0.014 (5) | 0.025 (5) | 0.022 (5) | 0.001 (4) | 0.001 (4) | 0.003 (4) |
C81 | 0.018 (5) | 0.013 (4) | 0.011 (4) | −0.006 (4) | 0.003 (4) | 0.001 (4) |
C82 | 0.009 (5) | 0.022 (5) | 0.019 (5) | 0.001 (4) | 0.005 (4) | 0.002 (4) |
C83 | 0.015 (5) | 0.025 (5) | 0.021 (4) | 0.004 (5) | −0.001 (4) | −0.005 (4) |
C84 | 0.012 (4) | 0.018 (4) | 0.016 (4) | −0.006 (4) | −0.002 (4) | 0.007 (4) |
C85 | 0.023 (5) | 0.020 (5) | 0.012 (4) | −0.004 (4) | 0.008 (4) | −0.002 (4) |
C86 | 0.018 (5) | 0.019 (5) | 0.018 (5) | 0.005 (4) | −0.002 (4) | −0.006 (4) |
C91 | 0.017 (5) | 0.008 (4) | 0.019 (5) | 0.006 (4) | 0.000 (4) | 0.001 (3) |
C92 | 0.012 (4) | 0.008 (4) | 0.022 (5) | 0.000 (3) | 0.000 (4) | −0.002 (3) |
C93 | 0.022 (5) | 0.019 (5) | 0.007 (4) | −0.003 (4) | 0.006 (4) | −0.005 (4) |
C94 | 0.016 (5) | 0.011 (5) | 0.021 (5) | 0.002 (4) | −0.005 (4) | −0.001 (4) |
C95 | 0.012 (4) | 0.020 (5) | 0.016 (5) | 0.004 (4) | 0.000 (5) | 0.007 (4) |
C96 | 0.024 (6) | 0.015 (5) | 0.013 (5) | 0.004 (4) | 0.000 (4) | −0.001 (4) |
C101 | 0.012 (5) | 0.012 (5) | 0.020 (5) | 0.009 (4) | 0.002 (4) | −0.001 (4) |
C102 | 0.022 (5) | 0.022 (5) | 0.019 (5) | −0.004 (4) | −0.004 (4) | −0.003 (4) |
C103 | 0.032 (5) | 0.021 (5) | 0.021 (5) | −0.009 (4) | 0.007 (4) | 0.000 (4) |
C104 | 0.035 (5) | 0.011 (4) | 0.010 (4) | −0.010 (4) | −0.001 (4) | 0.001 (4) |
C105 | 0.020 (5) | 0.028 (5) | 0.022 (5) | −0.004 (4) | −0.001 (4) | −0.003 (4) |
C106 | 0.027 (5) | 0.023 (5) | 0.012 (4) | 0.008 (4) | 0.000 (4) | 0.005 (4) |
C111 | 0.010 (5) | 0.019 (5) | 0.017 (5) | −0.003 (4) | −0.006 (4) | −0.001 (4) |
C112 | 0.030 (5) | 0.027 (5) | 0.010 (4) | −0.005 (5) | −0.003 (4) | 0.001 (4) |
C113 | 0.019 (4) | 0.017 (5) | 0.026 (5) | −0.001 (4) | 0.000 (4) | −0.002 (4) |
C114 | 0.021 (5) | 0.026 (5) | 0.016 (5) | 0.000 (4) | 0.008 (4) | 0.006 (4) |
C115 | 0.025 (5) | 0.033 (5) | 0.012 (5) | −0.002 (4) | 0.003 (4) | −0.004 (4) |
C116 | 0.014 (5) | 0.023 (5) | 0.021 (5) | 0.001 (4) | 0.001 (4) | 0.003 (4) |
C121 | 0.012 (4) | 0.014 (4) | 0.019 (5) | 0.009 (4) | 0.000 (4) | −0.001 (4) |
C122 | 0.027 (5) | 0.022 (5) | 0.013 (4) | 0.001 (4) | 0.003 (4) | 0.009 (4) |
C123 | 0.015 (5) | 0.027 (5) | 0.015 (4) | 0.002 (4) | −0.004 (4) | −0.003 (4) |
C124 | 0.012 (4) | 0.016 (4) | 0.031 (5) | 0.000 (4) | 0.006 (4) | −0.005 (4) |
C125 | 0.032 (5) | 0.028 (5) | 0.018 (5) | −0.008 (5) | 0.012 (4) | −0.005 (4) |
C126 | 0.030 (5) | 0.029 (5) | 0.011 (4) | −0.002 (5) | 0.001 (4) | −0.003 (4) |
Br1—C24 | 1.903 (7) | C61—C66 | 1.353 (10) |
Br2—C34 | 1.924 (7) | C61—C62 | 1.403 (11) |
Br3—C44 | 1.898 (7) | C62—C63 | 1.391 (10) |
Br4—C64 | 1.894 (7) | C63—C64 | 1.380 (10) |
Br5—C74 | 1.908 (7) | C64—C65 | 1.404 (10) |
Br6—C84 | 1.901 (7) | C65—C66 | 1.402 (9) |
Br7—C104 | 1.906 (7) | C71—C72 | 1.391 (10) |
Br8—C114 | 1.906 (7) | C71—C76 | 1.398 (10) |
Br9—C124 | 1.916 (7) | C72—C73 | 1.374 (10) |
C11—C16 | 1.393 (11) | C73—C74 | 1.380 (10) |
C11—C12 | 1.393 (11) | C74—C75 | 1.372 (10) |
C11—C21 | 1.483 (10) | C75—C76 | 1.411 (10) |
C12—C13 | 1.390 (11) | C81—C82 | 1.381 (10) |
C13—C14 | 1.395 (11) | C81—C86 | 1.401 (11) |
C13—C31 | 1.491 (11) | C82—C83 | 1.392 (11) |
C14—C15 | 1.400 (11) | C83—C84 | 1.385 (10) |
C15—C16 | 1.397 (11) | C84—C85 | 1.380 (10) |
C15—C41 | 1.478 (10) | C85—C86 | 1.376 (11) |
C21—C22 | 1.387 (10) | C91—C92 | 1.387 (11) |
C21—C26 | 1.392 (10) | C91—C96 | 1.391 (11) |
C22—C23 | 1.393 (11) | C91—C101 | 1.475 (11) |
C23—C24 | 1.379 (10) | C92—C93 | 1.392 (10) |
C24—C25 | 1.365 (10) | C93—C94 | 1.408 (11) |
C25—C26 | 1.385 (10) | C93—C111 | 1.483 (11) |
C31—C32 | 1.397 (11) | C94—C95 | 1.396 (11) |
C31—C36 | 1.399 (10) | C95—C96 | 1.403 (11) |
C32—C33 | 1.362 (10) | C95—C121 | 1.501 (10) |
C33—C34 | 1.369 (10) | C101—C102 | 1.395 (10) |
C34—C35 | 1.376 (10) | C101—C106 | 1.412 (11) |
C35—C36 | 1.385 (9) | C102—C103 | 1.372 (9) |
C41—C42 | 1.392 (10) | C103—C104 | 1.390 (10) |
C41—C46 | 1.394 (10) | C104—C105 | 1.368 (10) |
C42—C43 | 1.388 (11) | C105—C106 | 1.390 (10) |
C43—C44 | 1.393 (10) | C111—C112 | 1.396 (10) |
C44—C45 | 1.386 (10) | C111—C116 | 1.404 (11) |
C45—C46 | 1.383 (11) | C112—C113 | 1.379 (10) |
C51—C56 | 1.391 (11) | C113—C114 | 1.388 (10) |
C51—C52 | 1.399 (11) | C114—C115 | 1.374 (10) |
C51—C61 | 1.489 (11) | C115—C116 | 1.401 (10) |
C52—C53 | 1.409 (11) | C121—C126 | 1.383 (11) |
C53—C54 | 1.393 (11) | C121—C122 | 1.391 (11) |
C53—C71 | 1.496 (11) | C122—C123 | 1.413 (11) |
C54—C55 | 1.399 (10) | C123—C124 | 1.373 (10) |
C55—C56 | 1.389 (11) | C124—C125 | 1.361 (10) |
C55—C81 | 1.502 (10) | C125—C126 | 1.385 (12) |
C16—C11—C12 | 118.1 (7) | C61—C66—C65 | 123.0 (7) |
C16—C11—C21 | 120.4 (7) | C72—C71—C76 | 118.0 (7) |
C12—C11—C21 | 121.4 (7) | C72—C71—C53 | 123.2 (7) |
C13—C12—C11 | 121.6 (7) | C76—C71—C53 | 118.8 (7) |
C12—C13—C14 | 118.6 (7) | C73—C72—C71 | 122.2 (7) |
C12—C13—C31 | 120.9 (7) | C72—C73—C74 | 119.0 (7) |
C14—C13—C31 | 120.5 (7) | C75—C74—C73 | 121.2 (7) |
C13—C14—C15 | 121.7 (7) | C75—C74—Br5 | 119.0 (6) |
C16—C15—C14 | 117.5 (7) | C73—C74—Br5 | 119.8 (6) |
C16—C15—C41 | 122.2 (7) | C74—C75—C76 | 119.5 (7) |
C14—C15—C41 | 120.3 (7) | C71—C76—C75 | 120.0 (7) |
C11—C16—C15 | 122.3 (7) | C82—C81—C86 | 118.4 (7) |
C22—C21—C26 | 117.8 (7) | C82—C81—C55 | 122.0 (7) |
C22—C21—C11 | 122.3 (7) | C86—C81—C55 | 119.6 (7) |
C26—C21—C11 | 119.9 (7) | C81—C82—C83 | 120.9 (7) |
C21—C22—C23 | 121.5 (7) | C84—C83—C82 | 119.3 (7) |
C24—C23—C22 | 118.9 (8) | C85—C84—C83 | 120.9 (7) |
C25—C24—C23 | 120.7 (7) | C85—C84—Br6 | 120.1 (6) |
C25—C24—Br1 | 121.1 (6) | C83—C84—Br6 | 119.1 (6) |
C23—C24—Br1 | 118.2 (6) | C86—C85—C84 | 119.2 (7) |
C24—C25—C26 | 120.1 (7) | C85—C86—C81 | 121.3 (7) |
C25—C26—C21 | 120.9 (8) | C92—C91—C96 | 118.2 (7) |
C32—C31—C36 | 118.3 (7) | C92—C91—C101 | 121.8 (7) |
C32—C31—C13 | 121.6 (7) | C96—C91—C101 | 120.0 (7) |
C36—C31—C13 | 120.1 (7) | C91—C92—C93 | 122.0 (7) |
C33—C32—C31 | 121.6 (8) | C92—C93—C94 | 118.1 (7) |
C32—C33—C34 | 118.5 (7) | C92—C93—C111 | 121.6 (7) |
C33—C34—C35 | 123.0 (7) | C94—C93—C111 | 120.3 (7) |
C33—C34—Br2 | 119.5 (6) | C95—C94—C93 | 121.8 (8) |
C35—C34—Br2 | 117.6 (6) | C94—C95—C96 | 117.4 (7) |
C34—C35—C36 | 118.1 (7) | C94—C95—C121 | 121.1 (7) |
C35—C36—C31 | 120.6 (7) | C96—C95—C121 | 121.5 (7) |
C42—C41—C46 | 116.9 (7) | C91—C96—C95 | 122.4 (8) |
C42—C41—C15 | 121.6 (7) | C102—C101—C106 | 117.6 (7) |
C46—C41—C15 | 121.5 (7) | C102—C101—C91 | 121.8 (7) |
C43—C42—C41 | 122.7 (7) | C106—C101—C91 | 120.6 (7) |
C42—C43—C44 | 118.1 (7) | C103—C102—C101 | 121.6 (8) |
C45—C44—C43 | 121.1 (7) | C102—C103—C104 | 119.1 (7) |
C45—C44—Br3 | 120.8 (6) | C105—C104—C103 | 121.8 (7) |
C43—C44—Br3 | 118.1 (6) | C105—C104—Br7 | 118.8 (6) |
C46—C45—C44 | 118.9 (7) | C103—C104—Br7 | 119.4 (6) |
C45—C46—C41 | 122.2 (7) | C104—C105—C106 | 118.7 (7) |
C56—C51—C52 | 118.5 (7) | C105—C106—C101 | 121.2 (7) |
C56—C51—C61 | 119.5 (7) | C112—C111—C116 | 118.1 (7) |
C52—C51—C61 | 122.0 (7) | C112—C111—C93 | 120.7 (7) |
C51—C52—C53 | 121.0 (7) | C116—C111—C93 | 121.1 (7) |
C54—C53—C52 | 118.9 (7) | C113—C112—C111 | 121.2 (8) |
C54—C53—C71 | 120.4 (7) | C112—C113—C114 | 119.6 (7) |
C52—C53—C71 | 120.6 (7) | C115—C114—C113 | 121.1 (7) |
C53—C54—C55 | 120.7 (7) | C115—C114—Br8 | 119.6 (6) |
C56—C55—C54 | 119.2 (7) | C113—C114—Br8 | 119.3 (6) |
C56—C55—C81 | 120.8 (7) | C114—C115—C116 | 119.1 (8) |
C54—C55—C81 | 119.9 (7) | C115—C116—C111 | 120.8 (8) |
C55—C56—C51 | 121.7 (7) | C126—C121—C122 | 117.5 (7) |
C66—C61—C62 | 118.8 (8) | C126—C121—C95 | 121.9 (7) |
C66—C61—C51 | 122.1 (7) | C122—C121—C95 | 120.6 (7) |
C62—C61—C51 | 119.1 (7) | C121—C122—C123 | 122.1 (7) |
C63—C62—C61 | 119.8 (7) | C124—C123—C122 | 117.1 (7) |
C64—C63—C62 | 120.7 (7) | C125—C124—C123 | 122.2 (7) |
C63—C64—C65 | 120.1 (7) | C125—C124—Br9 | 119.4 (6) |
C63—C64—Br4 | 120.8 (6) | C123—C124—Br9 | 118.3 (6) |
C65—C64—Br4 | 119.1 (6) | C124—C125—C126 | 119.8 (7) |
C66—C65—C64 | 117.6 (7) | C121—C126—C125 | 121.3 (7) |
C16—C11—C12—C13 | −4.3 (11) | C52—C53—C71—C72 | 27.6 (12) |
C21—C11—C12—C13 | 173.4 (8) | C54—C53—C71—C76 | 32.0 (11) |
C11—C12—C13—C14 | 0.3 (11) | C52—C53—C71—C76 | −152.2 (8) |
C11—C12—C13—C31 | −178.2 (8) | C76—C71—C72—C73 | −4.6 (12) |
C12—C13—C14—C15 | 4.2 (12) | C53—C71—C72—C73 | 175.6 (7) |
C31—C13—C14—C15 | −177.3 (8) | C71—C72—C73—C74 | 3.0 (12) |
C13—C14—C15—C16 | −4.4 (12) | C72—C73—C74—C75 | −0.1 (12) |
C13—C14—C15—C41 | 174.5 (7) | C72—C73—C74—Br5 | −179.4 (6) |
C12—C11—C16—C15 | 4.1 (12) | C73—C74—C75—C76 | −1.1 (12) |
C21—C11—C16—C15 | −173.6 (7) | Br5—C74—C75—C76 | 178.1 (6) |
C14—C15—C16—C11 | 0.1 (12) | C72—C71—C76—C75 | 3.2 (11) |
C41—C15—C16—C11 | −178.7 (7) | C53—C71—C76—C75 | −177.0 (7) |
C16—C11—C21—C22 | −34.6 (12) | C74—C75—C76—C71 | −0.5 (11) |
C12—C11—C21—C22 | 147.7 (8) | C56—C55—C81—C82 | −154.6 (8) |
C16—C11—C21—C26 | 142.8 (8) | C54—C55—C81—C82 | 23.9 (12) |
C12—C11—C21—C26 | −34.9 (12) | C56—C55—C81—C86 | 24.5 (12) |
C26—C21—C22—C23 | −2.5 (12) | C54—C55—C81—C86 | −157.0 (8) |
C11—C21—C22—C23 | 174.9 (7) | C86—C81—C82—C83 | 1.8 (12) |
C21—C22—C23—C24 | 1.9 (12) | C55—C81—C82—C83 | −179.1 (7) |
C22—C23—C24—C25 | −0.4 (11) | C81—C82—C83—C84 | −1.7 (12) |
C22—C23—C24—Br1 | −178.5 (6) | C82—C83—C84—C85 | 1.2 (13) |
C23—C24—C25—C26 | −0.5 (12) | C82—C83—C84—Br6 | −178.8 (6) |
Br1—C24—C25—C26 | 177.6 (6) | C83—C84—C85—C86 | −1.0 (12) |
C24—C25—C26—C21 | −0.2 (12) | Br6—C84—C85—C86 | 179.0 (5) |
C22—C21—C26—C25 | 1.7 (12) | C84—C85—C86—C81 | 1.2 (12) |
C11—C21—C26—C25 | −175.8 (7) | C82—C81—C86—C85 | −1.6 (12) |
C12—C13—C31—C32 | −42.3 (12) | C55—C81—C86—C85 | 179.3 (7) |
C14—C13—C31—C32 | 139.3 (8) | C96—C91—C92—C93 | −3.5 (11) |
C12—C13—C31—C36 | 137.3 (8) | C101—C91—C92—C93 | 177.6 (8) |
C14—C13—C31—C36 | −41.1 (12) | C91—C92—C93—C94 | 4.1 (11) |
C36—C31—C32—C33 | 1.3 (12) | C91—C92—C93—C111 | −173.0 (8) |
C13—C31—C32—C33 | −179.1 (7) | C92—C93—C94—C95 | −1.1 (12) |
C31—C32—C33—C34 | −0.7 (12) | C111—C93—C94—C95 | 176.1 (8) |
C32—C33—C34—C35 | 0.0 (12) | C93—C94—C95—C96 | −2.2 (11) |
C32—C33—C34—Br2 | 179.2 (6) | C93—C94—C95—C121 | −179.6 (7) |
C33—C34—C35—C36 | 0.2 (12) | C92—C91—C96—C95 | 0.0 (12) |
Br2—C34—C35—C36 | −179.0 (5) | C101—C91—C96—C95 | 178.8 (7) |
C34—C35—C36—C31 | 0.4 (11) | C94—C95—C96—C91 | 2.8 (11) |
C32—C31—C36—C35 | −1.1 (11) | C121—C95—C96—C91 | −179.9 (7) |
C13—C31—C36—C35 | 179.3 (7) | C92—C91—C101—C102 | −135.0 (8) |
C16—C15—C41—C42 | 156.9 (8) | C96—C91—C101—C102 | 46.2 (11) |
C14—C15—C41—C42 | −21.9 (11) | C92—C91—C101—C106 | 43.2 (12) |
C16—C15—C41—C46 | −22.3 (11) | C96—C91—C101—C106 | −135.7 (8) |
C14—C15—C41—C46 | 159.0 (7) | C106—C101—C102—C103 | 1.5 (11) |
C46—C41—C42—C43 | 1.9 (12) | C91—C101—C102—C103 | 179.6 (7) |
C15—C41—C42—C43 | −177.3 (7) | C101—C102—C103—C104 | 0.0 (12) |
C41—C42—C43—C44 | 0.2 (12) | C102—C103—C104—C105 | 0.0 (12) |
C42—C43—C44—C45 | −1.1 (12) | C102—C103—C104—Br7 | 179.9 (5) |
C42—C43—C44—Br3 | 177.6 (6) | C103—C104—C105—C106 | −1.4 (12) |
C43—C44—C45—C46 | −0.2 (12) | Br7—C104—C105—C106 | 178.6 (6) |
Br3—C44—C45—C46 | −178.9 (6) | C104—C105—C106—C101 | 2.9 (12) |
C44—C45—C46—C41 | 2.5 (12) | C102—C101—C106—C105 | −2.9 (12) |
C42—C41—C46—C45 | −3.3 (11) | C91—C101—C106—C105 | 178.9 (7) |
C15—C41—C46—C45 | 175.9 (7) | C92—C93—C111—C112 | 35.5 (12) |
C56—C51—C52—C53 | 1.5 (12) | C94—C93—C111—C112 | −141.5 (8) |
C61—C51—C52—C53 | 179.2 (8) | C92—C93—C111—C116 | −145.7 (8) |
C51—C52—C53—C54 | −1.4 (12) | C94—C93—C111—C116 | 37.2 (12) |
C51—C52—C53—C71 | −177.4 (7) | C116—C111—C112—C113 | −1.8 (12) |
C52—C53—C54—C55 | 1.3 (12) | C93—C111—C112—C113 | 177.0 (7) |
C71—C53—C54—C55 | 177.3 (7) | C111—C112—C113—C114 | 1.2 (12) |
C53—C54—C55—C56 | −1.3 (12) | C112—C113—C114—C115 | −0.3 (12) |
C53—C54—C55—C81 | −179.8 (7) | C112—C113—C114—Br8 | −179.6 (6) |
C54—C55—C56—C51 | 1.3 (12) | C113—C114—C115—C116 | 0.1 (12) |
C81—C55—C56—C51 | 179.8 (7) | Br8—C114—C115—C116 | 179.4 (6) |
C52—C51—C56—C55 | −1.4 (12) | C114—C115—C116—C111 | −0.8 (12) |
C61—C51—C56—C55 | −179.2 (8) | C112—C111—C116—C115 | 1.6 (12) |
C56—C51—C61—C66 | 138.9 (8) | C93—C111—C116—C115 | −177.2 (7) |
C52—C51—C61—C66 | −38.8 (12) | C94—C95—C121—C126 | 175.3 (8) |
C56—C51—C61—C62 | −41.1 (12) | C96—C95—C121—C126 | −2.0 (12) |
C52—C51—C61—C62 | 141.2 (8) | C94—C95—C121—C122 | −7.3 (11) |
C66—C61—C62—C63 | −1.2 (12) | C96—C95—C121—C122 | 175.5 (8) |
C51—C61—C62—C63 | 178.9 (7) | C126—C121—C122—C123 | −1.5 (11) |
C61—C62—C63—C64 | 0.8 (12) | C95—C121—C122—C123 | −179.1 (7) |
C62—C63—C64—C65 | −0.8 (12) | C121—C122—C123—C124 | 1.5 (12) |
C62—C63—C64—Br4 | 179.0 (6) | C122—C123—C124—C125 | −0.6 (12) |
C63—C64—C65—C66 | 1.1 (12) | C122—C123—C124—Br9 | 179.7 (5) |
Br4—C64—C65—C66 | −178.7 (5) | C123—C124—C125—C126 | −0.3 (13) |
C62—C61—C66—C65 | 1.5 (13) | Br9—C124—C125—C126 | 179.4 (6) |
C51—C61—C66—C65 | −178.5 (7) | C122—C121—C126—C125 | 0.5 (12) |
C64—C65—C66—C61 | −1.5 (12) | C95—C121—C126—C125 | 178.1 (7) |
C54—C53—C71—C72 | −148.2 (8) | C124—C125—C126—C121 | 0.4 (13) |
Molecule 1 | Molecule 2 | Molecule 3 |
35.77 | 40.11 | 45.92 |
42.86 | 30.52 | 36.35 |
21.30 | 24.08 | 4.74 |
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