Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806047787/bi2094sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806047787/bi2094Isup2.hkl |
CCDC reference: 279806
Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.
C27H24Br2P+·Br− | F(000) = 2448 |
Mr = 619.16 | Dx = 1.546 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 3692 reflections |
a = 12.307 (3) Å | θ = 2.1–19.5° |
b = 21.789 (4) Å | µ = 4.62 mm−1 |
c = 19.849 (3) Å | T = 298 K |
β = 91.387 (2)° | Block, yellow |
V = 5321.2 (17) Å3 | 0.43 × 0.37 × 0.29 mm |
Z = 8 |
Bruker SMART CCD diffractometer | 9287 independent reflections |
Radiation source: fine-focus sealed tube | 4405 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.082 |
φ and ω scans | θmax = 25.0°, θmin = 1.9° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −14→14 |
Tmin = 0.182, Tmax = 0.262 | k = −21→25 |
27500 measured reflections | l = −23→22 |
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)] = 0.056 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.138 | H-atom parameters constrained |
S = 1.01 | w = 1/[σ2(Fo2) + (0.0549P)2] where P = (Fo2 + 2Fc2)/3 |
9287 reflections | (Δ/σ)max < 0.001 |
559 parameters | Δρmax = 1.12 e Å−3 |
0 restraints | Δρmin = −0.84 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 | ||
Br1 | 0.81894 (6) | 0.10816 (3) | 0.52280 (3) | 0.0499 (2) | |
Br2 | 0.68322 (6) | 0.55868 (3) | 0.59032 (3) | 0.0496 (2) | |
Br3 | 0.97719 (11) | 0.81187 (6) | 0.23683 (7) | 0.1364 (5) | |
Br4 | 0.75011 (12) | 0.76034 (5) | 0.28265 (7) | 0.1440 (6) | |
Br5 | 0.79682 (12) | 0.23349 (5) | 0.34302 (6) | 0.1416 (6) | |
Br6 | 0.54840 (10) | 0.21582 (4) | 0.37222 (6) | 0.1113 (4) | |
P1 | 0.82123 (13) | 0.89736 (7) | 0.54084 (8) | 0.0340 (4) | |
P2 | 0.67387 (14) | 0.48560 (7) | 0.37598 (8) | 0.0389 (4) | |
C1 | 0.8427 (5) | 0.9352 (3) | 0.4056 (3) | 0.0345 (15) | |
C2 | 0.8543 (5) | 0.8841 (3) | 0.3656 (3) | 0.0481 (18) | |
H2 | 0.8876 | 0.8491 | 0.3832 | 0.058* | |
C3 | 0.8160 (6) | 0.8846 (3) | 0.2979 (4) | 0.055 (2) | |
C4 | 0.7651 (6) | 0.9372 (4) | 0.2730 (4) | 0.064 (2) | |
H4 | 0.7386 | 0.9376 | 0.2287 | 0.076* | |
C5 | 0.7530 (6) | 0.9883 (3) | 0.3120 (4) | 0.0529 (19) | |
C6 | 0.7913 (5) | 0.9865 (3) | 0.3771 (3) | 0.0436 (17) | |
H6 | 0.7829 | 1.0212 | 0.4038 | 0.052* | |
C7 | 0.8894 (5) | 0.9385 (3) | 0.4756 (3) | 0.0365 (15) | |
H7A | 0.8925 | 0.9814 | 0.4885 | 0.044* | |
H7B | 0.9637 | 0.9238 | 0.4745 | 0.044* | |
C8 | 0.8282 (8) | 0.8314 (4) | 0.2521 (4) | 0.095 (3) | |
H8 | 0.7956 | 0.8432 | 0.2084 | 0.114* | |
C9 | 0.7067 (7) | 1.0485 (4) | 0.2820 (4) | 0.094 (3) | |
H9A | 0.7042 | 1.0792 | 0.3166 | 0.141* | |
H9B | 0.6347 | 1.0414 | 0.2640 | 0.141* | |
H9C | 0.7525 | 1.0625 | 0.2466 | 0.141* | |
C10 | 0.6797 (5) | 0.9166 (3) | 0.5425 (3) | 0.0373 (16) | |
C11 | 0.6098 (5) | 0.8976 (3) | 0.4904 (3) | 0.0466 (17) | |
H11 | 0.6368 | 0.8775 | 0.4530 | 0.056* | |
C12 | 0.5006 (6) | 0.9090 (3) | 0.4949 (4) | 0.057 (2) | |
H12 | 0.4530 | 0.8953 | 0.4611 | 0.069* | |
C13 | 0.4614 (6) | 0.9404 (4) | 0.5490 (5) | 0.066 (2) | |
H13 | 0.3872 | 0.9475 | 0.5522 | 0.079* | |
C14 | 0.5311 (7) | 0.9610 (3) | 0.5978 (4) | 0.066 (2) | |
H14 | 0.5036 | 0.9837 | 0.6332 | 0.079* | |
C15 | 0.6390 (6) | 0.9498 (3) | 0.5970 (4) | 0.0517 (19) | |
H15 | 0.6851 | 0.9638 | 0.6315 | 0.062* | |
C16 | 0.8862 (5) | 0.9168 (3) | 0.6196 (3) | 0.0360 (16) | |
C17 | 0.9121 (5) | 0.9771 (3) | 0.6343 (3) | 0.0424 (17) | |
H17 | 0.8935 | 1.0079 | 0.6037 | 0.051* | |
C18 | 0.9653 (6) | 0.9918 (3) | 0.6936 (4) | 0.056 (2) | |
H18 | 0.9849 | 1.0323 | 0.7024 | 0.067* | |
C19 | 0.9889 (7) | 0.9480 (5) | 0.7388 (4) | 0.072 (2) | |
H19 | 1.0233 | 0.9584 | 0.7794 | 0.087* | |
C20 | 0.9627 (8) | 0.8870 (4) | 0.7257 (4) | 0.091 (3) | |
H20 | 0.9798 | 0.8566 | 0.7572 | 0.109* | |
C21 | 0.9114 (7) | 0.8721 (3) | 0.6660 (4) | 0.067 (2) | |
H21 | 0.8936 | 0.8315 | 0.6568 | 0.080* | |
C22 | 0.8332 (5) | 0.8161 (3) | 0.5302 (3) | 0.0405 (16) | |
C23 | 0.7466 (6) | 0.7783 (3) | 0.5442 (4) | 0.063 (2) | |
H23 | 0.6799 | 0.7952 | 0.5552 | 0.075* | |
C24 | 0.7592 (7) | 0.7151 (3) | 0.5419 (4) | 0.072 (2) | |
H24 | 0.7015 | 0.6897 | 0.5529 | 0.086* | |
C25 | 0.8537 (7) | 0.6904 (3) | 0.5242 (4) | 0.067 (2) | |
H25 | 0.8608 | 0.6480 | 0.5211 | 0.081* | |
C26 | 0.9394 (6) | 0.7273 (3) | 0.5106 (4) | 0.068 (2) | |
H26 | 1.0051 | 0.7096 | 0.4991 | 0.082* | |
C27 | 0.9318 (6) | 0.7908 (3) | 0.5134 (3) | 0.0523 (19) | |
H27 | 0.9912 | 0.8156 | 0.5042 | 0.063* | |
C28 | 0.6606 (5) | 0.3912 (3) | 0.4728 (3) | 0.0391 (16) | |
C29 | 0.6516 (5) | 0.3393 (3) | 0.4321 (3) | 0.0459 (18) | |
H29 | 0.6177 | 0.3415 | 0.3898 | 0.055* | |
C30 | 0.6950 (6) | 0.2834 (3) | 0.4565 (3) | 0.0472 (18) | |
C31 | 0.7416 (6) | 0.2801 (3) | 0.5191 (4) | 0.0523 (19) | |
H31 | 0.7694 | 0.2428 | 0.5345 | 0.063* | |
C32 | 0.7485 (6) | 0.3312 (3) | 0.5603 (3) | 0.0504 (18) | |
C33 | 0.7104 (5) | 0.3864 (3) | 0.5358 (3) | 0.0431 (17) | |
H33 | 0.7183 | 0.4214 | 0.5622 | 0.052* | |
C34 | 0.6121 (5) | 0.4523 (3) | 0.4482 (3) | 0.0373 (16) | |
H34A | 0.6172 | 0.4816 | 0.4850 | 0.045* | |
H34B | 0.5355 | 0.4461 | 0.4377 | 0.045* | |
C35 | 0.6881 (7) | 0.2278 (3) | 0.4115 (4) | 0.067 (2) | |
H35 | 0.7053 | 0.1917 | 0.4392 | 0.080* | |
C36 | 0.7990 (8) | 0.3274 (4) | 0.6306 (4) | 0.095 (3) | |
H36A | 0.8206 | 0.2858 | 0.6398 | 0.142* | |
H36B | 0.7469 | 0.3402 | 0.6629 | 0.142* | |
H36C | 0.8615 | 0.3537 | 0.6335 | 0.142* | |
C37 | 0.6132 (5) | 0.5591 (3) | 0.3607 (3) | 0.0438 (17) | |
C38 | 0.5990 (8) | 0.5783 (4) | 0.2958 (4) | 0.092 (3) | |
H38 | 0.6186 | 0.5525 | 0.2607 | 0.110* | |
C39 | 0.5562 (11) | 0.6352 (6) | 0.2813 (6) | 0.140 (5) | |
H39 | 0.5491 | 0.6486 | 0.2370 | 0.168* | |
C40 | 0.5239 (8) | 0.6721 (5) | 0.3338 (7) | 0.108 (4) | |
H40 | 0.4911 | 0.7097 | 0.3242 | 0.130* | |
C41 | 0.5392 (7) | 0.6544 (4) | 0.4001 (6) | 0.090 (3) | |
H41 | 0.5197 | 0.6803 | 0.4350 | 0.108* | |
C42 | 0.5843 (6) | 0.5971 (4) | 0.4138 (4) | 0.067 (2) | |
H42 | 0.5952 | 0.5842 | 0.4582 | 0.080* | |
C43 | 0.8169 (5) | 0.4937 (3) | 0.3915 (3) | 0.0441 (17) | |
C44 | 0.8612 (6) | 0.5514 (3) | 0.4067 (3) | 0.0550 (19) | |
H44 | 0.8161 | 0.5856 | 0.4077 | 0.066* | |
C45 | 0.9723 (7) | 0.5581 (4) | 0.4203 (4) | 0.067 (2) | |
H45 | 1.0008 | 0.5963 | 0.4318 | 0.081* | |
C46 | 1.0384 (7) | 0.5084 (5) | 0.4166 (4) | 0.070 (2) | |
H46 | 1.1129 | 0.5130 | 0.4238 | 0.083* | |
C47 | 0.9968 (7) | 0.4526 (4) | 0.4025 (4) | 0.071 (2) | |
H47 | 1.0435 | 0.4191 | 0.4012 | 0.086* | |
C48 | 0.8856 (6) | 0.4432 (3) | 0.3896 (4) | 0.062 (2) | |
H48 | 0.8585 | 0.4042 | 0.3800 | 0.074* | |
C49 | 0.6495 (6) | 0.4396 (3) | 0.3024 (3) | 0.0427 (17) | |
C50 | 0.7316 (7) | 0.4282 (4) | 0.2572 (4) | 0.069 (2) | |
H50 | 0.8009 | 0.4438 | 0.2654 | 0.083* | |
C51 | 0.7103 (9) | 0.3937 (4) | 0.2001 (4) | 0.089 (3) | |
H51 | 0.7646 | 0.3873 | 0.1692 | 0.106* | |
C52 | 0.6091 (9) | 0.3687 (4) | 0.1890 (4) | 0.081 (3) | |
H52 | 0.5955 | 0.3440 | 0.1516 | 0.097* | |
C53 | 0.5283 (7) | 0.3807 (4) | 0.2333 (4) | 0.077 (2) | |
H53 | 0.4591 | 0.3647 | 0.2249 | 0.092* | |
C54 | 0.5471 (6) | 0.4156 (3) | 0.2900 (3) | 0.058 (2) | |
H54 | 0.4913 | 0.4230 | 0.3197 | 0.069* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Br1 | 0.0448 (4) | 0.0437 (4) | 0.0612 (5) | 0.0061 (3) | −0.0001 (4) | 0.0061 (3) |
Br2 | 0.0456 (5) | 0.0547 (4) | 0.0484 (4) | −0.0016 (3) | −0.0029 (4) | −0.0052 (3) |
Br3 | 0.1294 (11) | 0.1283 (9) | 0.1545 (11) | −0.0031 (8) | 0.0662 (9) | −0.0618 (8) |
Br4 | 0.1640 (12) | 0.0905 (8) | 0.1798 (12) | −0.0537 (8) | 0.0486 (10) | −0.0545 (8) |
Br5 | 0.1812 (13) | 0.1089 (9) | 0.1387 (11) | −0.0047 (8) | 0.0895 (10) | −0.0359 (7) |
Br6 | 0.1338 (10) | 0.0790 (7) | 0.1193 (9) | −0.0323 (6) | −0.0325 (7) | −0.0220 (6) |
P1 | 0.0333 (10) | 0.0330 (9) | 0.0358 (10) | −0.0002 (8) | −0.0017 (8) | 0.0019 (7) |
P2 | 0.0344 (10) | 0.0471 (11) | 0.0351 (10) | −0.0022 (8) | −0.0031 (8) | 0.0058 (8) |
C1 | 0.034 (4) | 0.038 (4) | 0.033 (4) | 0.001 (3) | 0.010 (3) | −0.002 (3) |
C2 | 0.044 (4) | 0.043 (4) | 0.058 (5) | −0.002 (3) | 0.012 (4) | −0.001 (4) |
C3 | 0.063 (5) | 0.064 (5) | 0.038 (5) | −0.022 (4) | 0.016 (4) | −0.017 (4) |
C4 | 0.050 (5) | 0.099 (7) | 0.042 (5) | −0.016 (5) | −0.009 (4) | 0.010 (5) |
C5 | 0.048 (5) | 0.069 (5) | 0.042 (5) | 0.009 (4) | 0.000 (4) | 0.004 (4) |
C6 | 0.038 (4) | 0.053 (5) | 0.040 (5) | 0.005 (3) | 0.005 (4) | −0.001 (3) |
C7 | 0.039 (4) | 0.039 (4) | 0.032 (4) | 0.002 (3) | −0.001 (3) | 0.001 (3) |
C8 | 0.119 (8) | 0.095 (7) | 0.072 (6) | −0.019 (6) | 0.015 (6) | −0.033 (5) |
C9 | 0.060 (6) | 0.168 (9) | 0.054 (5) | 0.032 (6) | −0.005 (5) | 0.041 (6) |
C10 | 0.029 (4) | 0.031 (4) | 0.052 (4) | −0.001 (3) | −0.006 (4) | 0.003 (3) |
C11 | 0.033 (4) | 0.057 (5) | 0.049 (5) | −0.002 (3) | 0.000 (4) | −0.005 (3) |
C12 | 0.053 (5) | 0.055 (5) | 0.064 (5) | −0.004 (4) | −0.012 (4) | 0.004 (4) |
C13 | 0.030 (5) | 0.078 (6) | 0.090 (7) | −0.003 (4) | 0.003 (5) | 0.010 (5) |
C14 | 0.050 (6) | 0.065 (5) | 0.083 (6) | 0.011 (4) | 0.016 (5) | −0.012 (4) |
C15 | 0.043 (5) | 0.053 (5) | 0.059 (5) | 0.006 (4) | 0.004 (4) | 0.001 (4) |
C16 | 0.039 (4) | 0.041 (4) | 0.028 (4) | 0.001 (3) | 0.001 (3) | 0.005 (3) |
C17 | 0.048 (5) | 0.048 (5) | 0.031 (4) | −0.006 (3) | −0.001 (3) | 0.005 (3) |
C18 | 0.058 (5) | 0.067 (5) | 0.043 (5) | −0.013 (4) | 0.008 (4) | −0.009 (4) |
C19 | 0.076 (6) | 0.101 (7) | 0.040 (5) | −0.004 (5) | −0.008 (4) | −0.006 (5) |
C20 | 0.137 (9) | 0.082 (7) | 0.053 (6) | 0.011 (6) | −0.039 (6) | 0.016 (5) |
C21 | 0.104 (7) | 0.055 (5) | 0.040 (5) | 0.004 (4) | −0.016 (5) | 0.014 (4) |
C22 | 0.044 (5) | 0.029 (4) | 0.049 (4) | −0.004 (3) | 0.001 (4) | 0.001 (3) |
C23 | 0.053 (5) | 0.046 (5) | 0.089 (6) | −0.005 (4) | 0.011 (5) | 0.004 (4) |
C24 | 0.073 (6) | 0.038 (5) | 0.104 (7) | −0.012 (4) | −0.007 (5) | 0.008 (4) |
C25 | 0.071 (6) | 0.039 (5) | 0.092 (6) | 0.007 (5) | −0.007 (5) | −0.006 (4) |
C26 | 0.050 (5) | 0.050 (5) | 0.105 (7) | 0.023 (4) | 0.003 (5) | −0.001 (4) |
C27 | 0.053 (5) | 0.038 (4) | 0.067 (5) | 0.003 (4) | 0.008 (4) | 0.003 (3) |
C28 | 0.041 (4) | 0.039 (4) | 0.037 (4) | −0.002 (3) | 0.005 (3) | 0.004 (3) |
C29 | 0.061 (5) | 0.035 (4) | 0.042 (4) | −0.004 (3) | 0.004 (4) | −0.005 (3) |
C30 | 0.067 (5) | 0.028 (4) | 0.047 (5) | −0.001 (3) | 0.004 (4) | 0.002 (3) |
C31 | 0.063 (5) | 0.041 (4) | 0.053 (5) | 0.006 (4) | −0.002 (4) | 0.003 (4) |
C32 | 0.050 (5) | 0.055 (5) | 0.046 (5) | 0.005 (4) | −0.003 (4) | 0.015 (4) |
C33 | 0.052 (5) | 0.043 (4) | 0.033 (4) | −0.005 (3) | −0.012 (4) | 0.000 (3) |
C34 | 0.035 (4) | 0.044 (4) | 0.033 (4) | −0.005 (3) | 0.001 (3) | −0.007 (3) |
C35 | 0.097 (7) | 0.045 (5) | 0.058 (5) | −0.004 (4) | 0.005 (5) | 0.003 (4) |
C36 | 0.147 (9) | 0.077 (6) | 0.058 (6) | 0.016 (6) | −0.036 (6) | 0.008 (4) |
C37 | 0.039 (4) | 0.047 (4) | 0.045 (4) | −0.017 (3) | −0.012 (4) | 0.013 (4) |
C38 | 0.153 (10) | 0.056 (6) | 0.064 (6) | 0.004 (6) | −0.033 (6) | 0.015 (5) |
C39 | 0.216 (15) | 0.083 (9) | 0.117 (10) | −0.030 (9) | −0.094 (10) | 0.032 (7) |
C40 | 0.081 (7) | 0.068 (7) | 0.172 (12) | 0.004 (5) | −0.049 (8) | 0.061 (8) |
C41 | 0.090 (7) | 0.050 (6) | 0.133 (9) | 0.013 (5) | 0.035 (7) | 0.016 (6) |
C42 | 0.063 (6) | 0.065 (6) | 0.073 (6) | 0.016 (4) | 0.015 (5) | 0.027 (5) |
C43 | 0.032 (4) | 0.062 (5) | 0.039 (4) | −0.011 (4) | 0.000 (3) | −0.001 (3) |
C44 | 0.047 (5) | 0.066 (5) | 0.052 (5) | 0.002 (4) | 0.008 (4) | −0.010 (4) |
C45 | 0.042 (5) | 0.103 (7) | 0.057 (5) | −0.020 (5) | 0.001 (4) | −0.025 (5) |
C46 | 0.044 (5) | 0.116 (8) | 0.049 (5) | −0.006 (6) | 0.002 (4) | 0.002 (5) |
C47 | 0.053 (6) | 0.096 (7) | 0.066 (6) | 0.031 (5) | 0.000 (5) | 0.024 (5) |
C48 | 0.056 (6) | 0.060 (5) | 0.069 (5) | 0.013 (4) | 0.004 (4) | 0.014 (4) |
C49 | 0.049 (5) | 0.055 (4) | 0.024 (4) | −0.004 (4) | −0.001 (3) | −0.001 (3) |
C50 | 0.062 (6) | 0.103 (6) | 0.043 (5) | −0.015 (5) | 0.018 (4) | −0.005 (5) |
C51 | 0.107 (9) | 0.107 (7) | 0.053 (6) | −0.009 (6) | 0.030 (6) | −0.026 (5) |
C52 | 0.115 (9) | 0.085 (6) | 0.042 (5) | 0.002 (6) | −0.001 (6) | −0.016 (4) |
C53 | 0.078 (7) | 0.089 (6) | 0.062 (6) | −0.007 (5) | −0.016 (5) | −0.023 (5) |
C54 | 0.042 (5) | 0.087 (6) | 0.044 (5) | 0.002 (4) | 0.000 (4) | −0.014 (4) |
Br3—C8 | 1.914 (10) | C24—H24 | 0.930 |
Br4—C8 | 1.929 (9) | C25—C26 | 1.359 (10) |
Br5—C35 | 1.933 (7) | C25—H25 | 0.930 |
Br6—C35 | 1.889 (8) | C26—C27 | 1.388 (9) |
P1—C22 | 1.789 (6) | C26—H26 | 0.930 |
P1—C16 | 1.790 (6) | C27—H27 | 0.930 |
P1—C10 | 1.792 (6) | C28—C33 | 1.383 (8) |
P1—C7 | 1.800 (6) | C28—C29 | 1.390 (8) |
P2—C43 | 1.788 (6) | C28—C34 | 1.536 (8) |
P2—C37 | 1.790 (7) | C29—C30 | 1.410 (8) |
P2—C49 | 1.790 (6) | C29—H29 | 0.930 |
P2—C34 | 1.792 (6) | C30—C31 | 1.358 (9) |
C1—C2 | 1.376 (8) | C30—C35 | 1.508 (9) |
C1—C6 | 1.398 (8) | C31—C32 | 1.384 (9) |
C1—C7 | 1.493 (8) | C31—H31 | 0.930 |
C2—C3 | 1.412 (9) | C32—C33 | 1.375 (8) |
C2—H2 | 0.930 | C32—C36 | 1.515 (9) |
C3—C4 | 1.393 (10) | C33—H33 | 0.930 |
C3—C8 | 1.483 (9) | C34—H34A | 0.970 |
C4—C5 | 1.366 (10) | C34—H34B | 0.970 |
C4—H4 | 0.930 | C35—H35 | 0.980 |
C5—C6 | 1.365 (9) | C36—H36A | 0.960 |
C5—C9 | 1.544 (10) | C36—H36B | 0.960 |
C6—H6 | 0.930 | C36—H36C | 0.960 |
C7—H7A | 0.970 | C37—C38 | 1.362 (9) |
C7—H7B | 0.970 | C37—C42 | 1.393 (9) |
C8—H8 | 0.980 | C38—C39 | 1.375 (13) |
C9—H9A | 0.960 | C38—H38 | 0.930 |
C9—H9B | 0.960 | C39—C40 | 1.382 (14) |
C9—H9C | 0.960 | C39—H39 | 0.930 |
C10—C11 | 1.391 (8) | C40—C41 | 1.381 (13) |
C10—C15 | 1.405 (8) | C40—H40 | 0.930 |
C11—C12 | 1.371 (9) | C41—C42 | 1.392 (10) |
C11—H11 | 0.930 | C41—H41 | 0.930 |
C12—C13 | 1.371 (9) | C42—H42 | 0.930 |
C12—H12 | 0.930 | C43—C48 | 1.388 (9) |
C13—C14 | 1.356 (10) | C43—C44 | 1.401 (8) |
C13—H13 | 0.930 | C44—C45 | 1.394 (10) |
C14—C15 | 1.350 (9) | C44—H44 | 0.930 |
C14—H14 | 0.930 | C45—C46 | 1.356 (10) |
C15—H15 | 0.930 | C45—H45 | 0.930 |
C16—C21 | 1.371 (8) | C46—C47 | 1.346 (10) |
C16—C17 | 1.380 (8) | C46—H46 | 0.930 |
C17—C18 | 1.372 (9) | C47—C48 | 1.401 (10) |
C17—H17 | 0.930 | C47—H47 | 0.930 |
C18—C19 | 1.337 (10) | C48—H48 | 0.930 |
C18—H18 | 0.930 | C49—C54 | 1.382 (9) |
C19—C20 | 1.391 (10) | C49—C50 | 1.390 (9) |
C19—H19 | 0.930 | C50—C51 | 1.379 (10) |
C20—C21 | 1.368 (10) | C50—H50 | 0.930 |
C20—H20 | 0.930 | C51—C52 | 1.371 (11) |
C21—H21 | 0.930 | C51—H51 | 0.930 |
C22—C23 | 1.381 (9) | C52—C53 | 1.369 (10) |
C22—C27 | 1.381 (8) | C52—H52 | 0.930 |
C23—C24 | 1.387 (9) | C53—C54 | 1.373 (9) |
C23—H23 | 0.930 | C53—H53 | 0.930 |
C24—C25 | 1.337 (10) | C54—H54 | 0.930 |
C22—P1—C16 | 107.6 (3) | C25—C26—C27 | 122.0 (7) |
C22—P1—C10 | 108.4 (3) | C25—C26—H26 | 119.0 |
C16—P1—C10 | 110.0 (3) | C27—C26—H26 | 119.0 |
C22—P1—C7 | 111.5 (3) | C22—C27—C26 | 117.9 (6) |
C16—P1—C7 | 107.7 (3) | C22—C27—H27 | 121.0 |
C10—P1—C7 | 111.5 (3) | C26—C27—H27 | 121.1 |
C43—P2—C37 | 110.3 (3) | C33—C28—C29 | 119.4 (6) |
C43—P2—C49 | 109.9 (3) | C33—C28—C34 | 120.8 (5) |
C37—P2—C49 | 107.5 (3) | C29—C28—C34 | 119.7 (6) |
C43—P2—C34 | 109.7 (3) | C28—C29—C30 | 118.6 (6) |
C37—P2—C34 | 108.3 (3) | C28—C29—H29 | 120.7 |
C49—P2—C34 | 111.1 (3) | C30—C29—H29 | 120.7 |
C2—C1—C6 | 117.7 (6) | C31—C30—C29 | 120.5 (6) |
C2—C1—C7 | 122.3 (6) | C31—C30—C35 | 121.0 (6) |
C6—C1—C7 | 119.9 (5) | C29—C30—C35 | 118.5 (6) |
C1—C2—C3 | 120.4 (6) | C30—C31—C32 | 121.1 (6) |
C1—C2—H2 | 119.8 | C30—C31—H31 | 119.5 |
C3—C2—H2 | 119.8 | C32—C31—H31 | 119.4 |
C4—C3—C2 | 118.7 (6) | C33—C32—C31 | 118.6 (7) |
C4—C3—C8 | 118.5 (8) | C33—C32—C36 | 120.2 (7) |
C2—C3—C8 | 122.8 (8) | C31—C32—C36 | 121.2 (6) |
C5—C4—C3 | 121.6 (7) | C32—C33—C28 | 121.8 (6) |
C5—C4—H4 | 119.2 | C32—C33—H33 | 119.1 |
C3—C4—H4 | 119.2 | C28—C33—H33 | 119.1 |
C6—C5—C4 | 118.2 (7) | C28—C34—P2 | 115.8 (4) |
C6—C5—C9 | 120.4 (7) | C28—C34—H34A | 108.3 |
C4—C5—C9 | 121.2 (7) | P2—C34—H34A | 108.3 |
C5—C6—C1 | 123.3 (6) | C28—C34—H34B | 108.3 |
C5—C6—H6 | 118.3 | P2—C34—H34B | 108.3 |
C1—C6—H6 | 118.4 | H34A—C34—H34B | 107.4 |
C1—C7—P1 | 118.0 (4) | C30—C35—Br6 | 113.1 (5) |
C1—C7—H7A | 107.8 | C30—C35—Br5 | 109.6 (5) |
P1—C7—H7A | 107.8 | Br6—C35—Br5 | 111.0 (4) |
C1—C7—H7B | 107.8 | C30—C35—H35 | 107.7 |
P1—C7—H7B | 107.8 | Br6—C35—H35 | 107.7 |
H7A—C7—H7B | 107.1 | Br5—C35—H35 | 107.7 |
C3—C8—Br3 | 112.5 (6) | C32—C36—H36A | 109.5 |
C3—C8—Br4 | 112.0 (5) | C32—C36—H36B | 109.5 |
Br3—C8—Br4 | 110.9 (5) | H36A—C36—H36B | 109.5 |
C3—C8—H8 | 107.0 | C32—C36—H36C | 109.5 |
Br3—C8—H8 | 107.0 | H36A—C36—H36C | 109.5 |
Br4—C8—H8 | 107.0 | H36B—C36—H36C | 109.5 |
C5—C9—H9A | 109.4 | C38—C37—C42 | 120.3 (7) |
C5—C9—H9B | 109.5 | C38—C37—P2 | 118.6 (6) |
H9A—C9—H9B | 109.5 | C42—C37—P2 | 121.1 (5) |
C5—C9—H9C | 109.5 | C37—C38—C39 | 120.9 (9) |
H9A—C9—H9C | 109.5 | C37—C38—H38 | 119.6 |
H9B—C9—H9C | 109.5 | C39—C38—H38 | 119.6 |
C11—C10—C15 | 120.0 (6) | C38—C39—C40 | 119.0 (10) |
C11—C10—P1 | 120.1 (5) | C38—C39—H39 | 120.5 |
C15—C10—P1 | 119.9 (5) | C40—C39—H39 | 120.5 |
C12—C11—C10 | 119.2 (6) | C41—C40—C39 | 121.4 (9) |
C12—C11—H11 | 120.4 | C41—C40—H40 | 119.3 |
C10—C11—H11 | 120.4 | C39—C40—H40 | 119.3 |
C11—C12—C13 | 120.3 (7) | C40—C41—C42 | 118.8 (9) |
C11—C12—H12 | 119.8 | C40—C41—H41 | 120.6 |
C13—C12—H12 | 119.8 | C42—C41—H41 | 120.6 |
C14—C13—C12 | 119.8 (7) | C41—C42—C37 | 119.5 (8) |
C14—C13—H13 | 120.1 | C41—C42—H42 | 120.2 |
C12—C13—H13 | 120.1 | C37—C42—H42 | 120.3 |
C15—C14—C13 | 122.4 (7) | C48—C43—C44 | 118.8 (6) |
C15—C14—H14 | 118.8 | C48—C43—P2 | 121.0 (6) |
C13—C14—H14 | 118.8 | C44—C43—P2 | 120.1 (5) |
C14—C15—C10 | 118.2 (7) | C45—C44—C43 | 120.7 (7) |
C14—C15—H15 | 120.9 | C45—C44—H44 | 119.6 |
C10—C15—H15 | 120.9 | C43—C44—H44 | 119.7 |
C21—C16—C17 | 119.1 (6) | C46—C45—C44 | 119.5 (8) |
C21—C16—P1 | 120.5 (5) | C46—C45—H45 | 120.2 |
C17—C16—P1 | 120.4 (5) | C44—C45—H45 | 120.2 |
C18—C17—C16 | 120.4 (6) | C47—C46—C45 | 120.4 (8) |
C18—C17—H17 | 119.8 | C47—C46—H46 | 119.8 |
C16—C17—H17 | 119.8 | C45—C46—H46 | 119.8 |
C19—C18—C17 | 120.1 (7) | C46—C47—C48 | 122.4 (8) |
C19—C18—H18 | 120.0 | C46—C47—H47 | 118.8 |
C17—C18—H18 | 119.9 | C48—C47—H47 | 118.8 |
C18—C19—C20 | 120.7 (8) | C43—C48—C47 | 118.1 (7) |
C18—C19—H19 | 119.6 | C43—C48—H48 | 121.0 |
C20—C19—H19 | 119.6 | C47—C48—H48 | 120.9 |
C21—C20—C19 | 119.2 (7) | C54—C49—C50 | 119.4 (6) |
C21—C20—H20 | 120.4 | C54—C49—P2 | 119.5 (5) |
C19—C20—H20 | 120.4 | C50—C49—P2 | 121.2 (6) |
C20—C21—C16 | 120.4 (7) | C51—C50—C49 | 120.1 (8) |
C20—C21—H21 | 119.8 | C51—C50—H50 | 119.9 |
C16—C21—H21 | 119.8 | C49—C50—H50 | 120.0 |
C23—C22—C27 | 119.8 (6) | C52—C51—C50 | 120.2 (8) |
C23—C22—P1 | 120.0 (5) | C52—C51—H51 | 119.9 |
C27—C22—P1 | 119.9 (5) | C50—C51—H51 | 119.9 |
C22—C23—C24 | 119.9 (7) | C53—C52—C51 | 119.5 (8) |
C22—C23—H23 | 120.1 | C53—C52—H52 | 120.3 |
C24—C23—H23 | 120.1 | C51—C52—H52 | 120.3 |
C25—C24—C23 | 120.5 (7) | C52—C53—C54 | 121.4 (8) |
C25—C24—H24 | 119.8 | C52—C53—H53 | 119.3 |
C23—C24—H24 | 119.7 | C54—C53—H53 | 119.3 |
C24—C25—C26 | 119.8 (7) | C53—C54—C49 | 119.5 (7) |
C24—C25—H25 | 120.1 | C53—C54—H54 | 120.3 |
C26—C25—H25 | 120.1 | C49—C54—H54 | 120.3 |