The crystal structures of 4-chlorophenoxyacetic acid (4CPA) included in β-cyclodextrin (β-CD) and heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin (TMβCD) have been studied by X-ray diffraction. The 4CPA/β-CD complex crystallizes as a head-to-head dimer in the space group C2 in the Tetrad packing mode. The packing modes of some β-CD dimeric complexes, having unique stackings, are also discussed. The 4CPA/TMβCD inclusion complex crystallizes in the space group P21 and its asymmetric unit contains two crystallographically independent complexes, complex A and complex B, exhibiting different conformations. The host molecule of complex A is significantly distorted, as a glucosidic residue rotated about the O4′—C1 and C4—O4 bonds forms an aperture where the guest molecule is accommodated. The phenyl moiety of the guest molecule of complex B is nearly perpendicular to the mean plane of the O4n atoms. The conformations of the guest molecules of the two complexes are similar. The crystal packing consists of antiparallel columns as in the majority of the TMβCD complexes published so far.
Supporting information
CCDC references: 268168; 268169
For both compounds, program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997).
(4cpa) (4-chlorophenoxy) acetic acid/beta-Cyclodextrin complex
top
Crystal data top
C50H77ClO55.25 | Z = 4 |
Mr = 1597.57 | F(000) = 3344 |
Monoclinic, C2 | Dx = 1.400 Mg m−3 |
a = 18.998 (9) Å | Cu Kα radiation, λ = 1.54180 Å |
b = 24.82 (1) Å | µ = 1.46 mm−1 |
c = 16.662 (7) Å | T = 293 K |
β = 105.29 (3)° | × × mm |
V = 7578 (6) Å3 | |
Data collection top
Radiation source: fine-focus sealed tube | Rint = 0.116 |
Graphite monochromator | θmax = 58.4°, θmin = 2.8° |
5632 measured reflections | h = −4→20 |
5472 independent reflections | k = −4→27 |
3104 reflections with I > 2σ(I) | l = −18→17 |
Refinement top
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)] = 0.123 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.399 | w = 1/[σ2(Fo2) + (0.2P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.46 | (Δ/σ)max = 0.174 |
5472 reflections | Δρmax = 0.70 e Å−3 |
778 parameters | Δρmin = −0.53 e Å−3 |
24 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.08 (18) |
Crystal data top
C50H77ClO55.25 | V = 7578 (6) Å3 |
Mr = 1597.57 | Z = 4 |
Monoclinic, C2 | Cu Kα radiation |
a = 18.998 (9) Å | µ = 1.46 mm−1 |
b = 24.82 (1) Å | T = 293 K |
c = 16.662 (7) Å | × × mm |
β = 105.29 (3)° | |
Data collection top
5632 measured reflections | Rint = 0.116 |
5472 independent reflections | θmax = 58.4° |
3104 reflections with I > 2σ(I) | |
Refinement top
R[F2 > 2σ(F2)] = 0.123 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.399 | (Δ/σ)max = 0.174 |
S = 1.46 | Δρmax = 0.70 e Å−3 |
5472 reflections | Δρmin = −0.53 e Å−3 |
778 parameters | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
24 restraints | Absolute structure parameter: 0.08 (18) |
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 | Occ. (<1) |
C11 | 0.5648 (12) | 0.2511 (10) | 0.7387 (12) | 0.064 (6) | |
H11 | 0.5904 | 0.2165 | 0.7445 | 0.077* | |
C21 | 0.4923 (11) | 0.2451 (8) | 0.6759 (12) | 0.054 (5)* | |
H21 | 0.4675 | 0.2141 | 0.6926 | 0.065* | |
O21 | 0.5014 (8) | 0.2340 (7) | 0.5964 (8) | 0.067 (4) | |
C31 | 0.4457 (9) | 0.2932 (8) | 0.6753 (11) | 0.044 (4)* | |
H31 | 0.4686 | 0.3235 | 0.6543 | 0.053* | |
O31 | 0.3745 (7) | 0.2856 (6) | 0.6192 (8) | 0.061 (4) | |
C41 | 0.4407 (9) | 0.3076 (7) | 0.7595 (10) | 0.040 (4) | |
H41 | 0.4182 | 0.2780 | 0.7828 | 0.048* | |
C51 | 0.5190 (10) | 0.3189 (8) | 0.8160 (11) | 0.044 (4)* | |
H51 | 0.5429 | 0.3482 | 0.7938 | 0.053* | |
C61 | 0.5209 (11) | 0.3283 (8) | 0.9043 (13) | 0.055 (5)* | |
O61 | 0.5923 (8) | 0.3449 (7) | 0.9478 (8) | 0.071 (4) | |
O41 | 0.3963 (7) | 0.3569 (5) | 0.7550 (7) | 0.045 (3) | |
O51 | 0.5572 (7) | 0.2664 (6) | 0.8151 (7) | 0.056 (3) | |
C12 | 0.3369 (11) | 0.3558 (8) | 0.7891 (12) | 0.053 (5) | |
H12 | 0.3270 | 0.3184 | 0.8015 | 0.064* | |
C22 | 0.2723 (10) | 0.3774 (8) | 0.7207 (12) | 0.047 (5)* | |
H22 | 0.2299 | 0.3763 | 0.7437 | 0.057* | |
O22 | 0.2565 (7) | 0.3428 (6) | 0.6527 (8) | 0.061 (4) | |
C32 | 0.2843 (11) | 0.4344 (8) | 0.7056 (12) | 0.050 (5)* | |
H32 | 0.3254 | 0.4361 | 0.6804 | 0.060* | |
O32 | 0.2221 (8) | 0.4573 (6) | 0.6468 (7) | 0.059 (4) | |
C42 | 0.3035 (13) | 0.4688 (7) | 0.7814 (12) | 0.060 (6) | |
H42 | 0.2590 | 0.4720 | 0.8002 | 0.072* | |
C52 | 0.3608 (10) | 0.4426 (7) | 0.8535 (11) | 0.043 (4)* | |
H52 | 0.4073 | 0.4452 | 0.8385 | 0.052* | |
C62 | 0.3723 (11) | 0.4702 (8) | 0.9331 (12) | 0.052 (5)* | |
H62A | 0.3854 | 0.5074 | 0.9265 | 0.062* | |
H62B | 0.3269 | 0.4702 | 0.9494 | 0.062* | |
O62 | 0.4281 (8) | 0.4459 (6) | 0.9978 (8) | 0.061 (4) | |
O42 | 0.3209 (7) | 0.5199 (5) | 0.7631 (8) | 0.052 (3) | |
O52 | 0.3480 (7) | 0.3862 (6) | 0.8612 (8) | 0.062 (4) | |
C13 | 0.2836 (10) | 0.5637 (8) | 0.7820 (10) | 0.043 (4) | |
H13 | 0.2400 | 0.5513 | 0.7975 | 0.051* | |
C23 | 0.2601 (11) | 0.6009 (9) | 0.7030 (13) | 0.053 (5)* | |
H23 | 0.2334 | 0.6323 | 0.7152 | 0.064* | |
O23 | 0.2163 (7) | 0.5720 (5) | 0.6357 (8) | 0.054 (3) | |
C33 | 0.3301 (10) | 0.6193 (7) | 0.6805 (11) | 0.043 (4)* | |
H33 | 0.3563 | 0.5882 | 0.6666 | 0.051* | |
O33 | 0.3121 (7) | 0.6556 (6) | 0.6131 (7) | 0.059 (4) | |
C43 | 0.3781 (10) | 0.6500 (7) | 0.7538 (10) | 0.040 (4) | |
H43 | 0.3539 | 0.6836 | 0.7620 | 0.048* | |
C53 | 0.3949 (10) | 0.6165 (8) | 0.8344 (11) | 0.046 (4)* | |
H53 | 0.4257 | 0.5857 | 0.8293 | 0.056* | |
C63 | 0.4301 (11) | 0.6477 (8) | 0.9106 (13) | 0.055 (5)* | |
H63A | 0.4328 | 0.6251 | 0.9589 | 0.066* | |
H63B | 0.4796 | 0.6565 | 0.9097 | 0.066* | |
O63 | 0.3932 (9) | 0.6957 (7) | 0.9194 (10) | 0.081 (5) | |
O43 | 0.4460 (6) | 0.6619 (5) | 0.7379 (7) | 0.041 (3) | |
O53 | 0.3256 (6) | 0.5973 (5) | 0.8462 (6) | 0.045 (3) | |
C14 | 0.4715 (10) | 0.7154 (8) | 0.7465 (10) | 0.044 (4) | |
H14 | 0.4342 | 0.7377 | 0.7613 | 0.053* | |
C24 | 0.4826 (9) | 0.7361 (8) | 0.6682 (11) | 0.044 (4)* | |
H24 | 0.4970 | 0.7741 | 0.6753 | 0.053* | |
O24 | 0.4188 (7) | 0.7311 (6) | 0.6015 (7) | 0.056 (3) | |
C34 | 0.5446 (10) | 0.7030 (8) | 0.6454 (11) | 0.045 (4)* | |
H34 | 0.5281 | 0.6656 | 0.6364 | 0.055* | |
O34 | 0.5573 (7) | 0.7212 (8) | 0.5728 (7) | 0.067 (4) | |
C44 | 0.6114 (9) | 0.7039 (7) | 0.7197 (10) | 0.038 (4) | |
H44 | 0.6285 | 0.7413 | 0.7252 | 0.046* | |
C54 | 0.5959 (10) | 0.6901 (8) | 0.7992 (11) | 0.048 (5)* | |
H54 | 0.5807 | 0.6523 | 0.7956 | 0.057* | |
C64 | 0.6603 (12) | 0.6957 (9) | 0.8768 (14) | 0.061 (5)* | |
O64A | 0.678 (2) | 0.7557 (17) | 0.885 (3) | 0.080 (14)* | 0.54 |
O64B | 0.694 (2) | 0.7451 (14) | 0.874 (2) | 0.048 (10)* | 0.46 |
O44 | 0.6689 (7) | 0.6728 (6) | 0.7003 (7) | 0.053 (3) | |
O54 | 0.5383 (7) | 0.7202 (5) | 0.8125 (8) | 0.052 (3) | |
C15 | 0.7362 (11) | 0.6941 (7) | 0.7061 (12) | 0.051 (5) | |
H15 | 0.7359 | 0.7327 | 0.7184 | 0.061* | |
C25 | 0.7591 (11) | 0.6853 (8) | 0.6238 (12) | 0.052 (5)* | |
H25 | 0.8076 | 0.7009 | 0.6298 | 0.063* | |
O25 | 0.7059 (7) | 0.7138 (5) | 0.5569 (7) | 0.053 (3) | |
C35 | 0.7616 (10) | 0.6273 (7) | 0.6068 (11) | 0.045 (4)* | |
H35 | 0.7131 | 0.6114 | 0.5995 | 0.053* | |
O35 | 0.7856 (7) | 0.6193 (5) | 0.5332 (7) | 0.052 (3) | |
C45 | 0.8165 (10) | 0.6004 (7) | 0.6811 (11) | 0.044 (4) | |
H45 | 0.8653 | 0.6152 | 0.6864 | 0.053* | |
C55 | 0.7935 (11) | 0.6121 (8) | 0.7602 (12) | 0.053 (5)* | |
H55 | 0.7452 | 0.5961 | 0.7545 | 0.064* | |
C65 | 0.8473 (14) | 0.5868 (11) | 0.8371 (16) | 0.075 (7)* | |
H65A | 0.8306 | 0.5938 | 0.8864 | 0.090* | |
H65B | 0.8492 | 0.5481 | 0.8299 | 0.090* | |
O65 | 0.9182 (11) | 0.6093 (10) | 0.8475 (11) | 0.114 (7) | |
O45 | 0.8167 (6) | 0.5439 (5) | 0.6641 (7) | 0.047 (3) | |
O55 | 0.7888 (6) | 0.6666 (6) | 0.7737 (7) | 0.051 (3) | |
C16 | 0.8857 (11) | 0.5192 (8) | 0.6675 (13) | 0.058 (5) | |
H16 | 0.9228 | 0.5470 | 0.6696 | 0.069* | |
C26 | 0.8754 (12) | 0.4861 (9) | 0.5892 (13) | 0.060 (5)* | |
H26 | 0.9221 | 0.4687 | 0.5912 | 0.072* | |
O26 | 0.8571 (8) | 0.5197 (5) | 0.5163 (8) | 0.061 (4) | |
C36 | 0.8195 (10) | 0.4419 (7) | 0.5859 (11) | 0.044 (4)* | |
H36 | 0.7715 | 0.4575 | 0.5829 | 0.052* | |
O36 | 0.8165 (8) | 0.4090 (6) | 0.5147 (8) | 0.058 (4) | |
C46 | 0.8452 (11) | 0.4072 (8) | 0.6642 (11) | 0.054 (5) | |
H46 | 0.8908 | 0.3887 | 0.6642 | 0.065* | |
C56 | 0.8558 (11) | 0.4418 (8) | 0.7422 (12) | 0.055 (5)* | |
H56 | 0.8090 | 0.4574 | 0.7445 | 0.066* | |
C66 | 0.8909 (18) | 0.4141 (13) | 0.8234 (19) | 0.094 (8)* | |
H66A | 0.8572 | 0.3860 | 0.8294 | 0.112* | |
H66B | 0.9336 | 0.3959 | 0.8150 | 0.112* | |
O66 | 0.9103 (16) | 0.4351 (12) | 0.8893 (13) | 0.151 (11) | |
O46 | 0.7904 (6) | 0.3697 (5) | 0.6635 (7) | 0.043 (3) | |
O56 | 0.9074 (8) | 0.4850 (7) | 0.7386 (7) | 0.072 (4) | |
C17 | 0.8070 (10) | 0.3132 (7) | 0.6683 (10) | 0.042 (4) | |
H17 | 0.8563 | 0.3084 | 0.6615 | 0.051* | |
C27 | 0.7557 (10) | 0.2850 (8) | 0.6002 (12) | 0.053 (5)* | |
H27 | 0.7673 | 0.2465 | 0.6060 | 0.063* | |
O27 | 0.7596 (7) | 0.3005 (6) | 0.5232 (7) | 0.053 (3) | |
C37 | 0.6792 (10) | 0.2923 (8) | 0.6080 (12) | 0.050 (5)* | |
H37 | 0.6666 | 0.3306 | 0.6015 | 0.060* | |
O37 | 0.6279 (7) | 0.2630 (6) | 0.5474 (7) | 0.056 (4) | |
C47 | 0.6744 (9) | 0.2743 (9) | 0.6924 (10) | 0.048 (5) | |
H47 | 0.6783 | 0.2349 | 0.6952 | 0.057* | |
C57 | 0.7349 (9) | 0.2983 (7) | 0.7635 (11) | 0.042 (4)* | |
H57 | 0.7244 | 0.3367 | 0.7674 | 0.050* | |
C67 | 0.7426 (11) | 0.2737 (8) | 0.8479 (12) | 0.051 (5)* | |
H67A | 0.7852 | 0.2890 | 0.8866 | 0.061* | |
H67B | 0.7003 | 0.2836 | 0.8670 | 0.061* | |
O67 | 0.7488 (9) | 0.2204 (6) | 0.8500 (8) | 0.068 (4) | |
O47 | 0.6055 (6) | 0.2896 (5) | 0.7048 (6) | 0.041 (3) | |
O57 | 0.8063 (7) | 0.2937 (5) | 0.7489 (8) | 0.055 (3) | |
C1A | 0.5730 (15) | 0.4816 (11) | 0.6859 (14) | 0.052 (8)* | 0.64 |
C2A | 0.5959 (19) | 0.4393 (9) | 0.644 (2) | 0.13 (2)* | 0.64 |
C3A | 0.618 (2) | 0.4492 (11) | 0.573 (2) | 0.084 (13)* | 0.64 |
C4A | 0.6172 (18) | 0.5015 (13) | 0.5424 (15) | 0.11 (2)* | 0.64 |
C5A | 0.5942 (17) | 0.5438 (9) | 0.5839 (17) | 0.061 (9)* | 0.64 |
C6A | 0.5721 (16) | 0.5339 (10) | 0.6557 (17) | 0.094 (19)* | 0.64 |
C1B | 0.580 (4) | 0.466 (2) | 0.688 (3) | 0.27 (12)* | 0.36 |
C2B | 0.583 (4) | 0.4266 (18) | 0.629 (3) | 0.09 (3)* | 0.36 |
C3B | 0.593 (3) | 0.4409 (19) | 0.553 (3) | 0.054 (16)* | 0.36 |
C4B | 0.601 (5) | 0.495 (2) | 0.534 (3) | 0.10 (4)* | 0.36 |
C5B | 0.599 (5) | 0.5344 (18) | 0.592 (4) | 0.37 (18)* | 0.36 |
C6B | 0.589 (3) | 0.520 (2) | 0.669 (3) | 0.050 (15)* | 0.36 |
ClA | 0.6294 (8) | 0.5105 (7) | 0.4483 (9) | 0.109 (4)* | 0.64 |
ClB | 0.6102 (17) | 0.4858 (15) | 0.4295 (18) | 0.129 (9)* | 0.36 |
OB | 0.584 (3) | 0.455 (2) | 0.769 (3) | 0.078 (17)* | 0.36 |
OA | 0.5589 (18) | 0.4678 (13) | 0.7587 (17) | 0.078 (9)* | 0.64 |
C7A | 0.542 (2) | 0.504 (2) | 0.809 (3) | 0.09 (2)* | 0.64 |
C7B | 0.555 (4) | 0.490 (3) | 0.816 (5) | 0.10 (4)* | 0.36 |
C | 0.615 (3) | 0.532 (2) | 0.863 (3) | 0.19 (2)* | |
O1 | 0.676 (2) | 0.5092 (17) | 0.862 (2) | 0.197 (14)* | |
O2B | 0.629 (4) | 0.572 (2) | 0.895 (4) | 0.12 (2)* | 0.36 |
O2A | 0.585 (3) | 0.565 (2) | 0.909 (3) | 0.18 (2)* | 0.64 |
OW1 | 0.0000 | 0.389 (3) | 0.5000 | 0.15 (3)* | 0.52 |
OW2 | 0.0000 | 0.001 (6) | 0.5000 | 0.17 (5)* | 0.32 |
OW3 | 0.053 (3) | 0.374 (2) | 0.744 (4) | 0.30 (3) | |
OW4 | 0.1064 (17) | 0.3297 (13) | 0.594 (3) | 0.185 (15) | |
OW5 | 0.349 (2) | 0.0015 (13) | 0.094 (3) | 0.195 (14) | |
OW6 | 0.080 (4) | 0.480 (3) | 0.736 (4) | 0.21 (3)* | 0.58 |
OW7 | 0.058 (4) | 0.299 (3) | 0.071 (4) | 0.109 (19)* | 0.33 |
OW8 | 0.041 (5) | 0.522 (4) | 0.541 (6) | 0.16 (3)* | 0.33 |
OW9 | 0.061 (3) | 0.336 (3) | 0.468 (4) | 0.039 (15)* | 0.17 |
OWO1 | 0.2965 (15) | 0.3973 (11) | 0.1090 (18) | 0.138 (9) | |
OWO2 | 0.2397 (18) | 0.0817 (16) | 0.0144 (16) | 0.182 (15) | |
OW61 | 0.3380 (11) | 0.2601 (12) | 0.9564 (16) | 0.140 (10) | |
OW63 | 0.0000 | 0.264 (2) | 0.0000 | 0.145 (16)* | 0.82 |
OW64 | 0.101 (3) | 0.3349 (13) | 0.898 (3) | 0.214 (18) | |
OW65 | 0.439 (3) | 0.1961 (14) | 0.939 (4) | 0.43 (6) | |
OW66 | 0.036 (5) | 0.365 (2) | −0.024 (3) | 0.18 (3) | 0.50 |
OW67 | 0.3407 (13) | 0.1644 (16) | 0.0825 (15) | 0.174 (15) | |
OW21 | 0.4163 (18) | 0.1479 (15) | 0.512 (2) | 0.181 (14) | |
OW23 | 0.424 (2) | 0.111 (3) | 0.356 (4) | 0.31 (4) | |
OW26 | 0.085 (4) | 0.494 (3) | 0.598 (5) | 0.18 (3)* | 0.46 |
OW11 | 0.4912 (16) | 0.0243 (13) | 0.0757 (17) | 0.153 (10) | |
OW12 | 0.458 (3) | 0.128 (3) | 0.194 (2) | 0.34 (4) | |
OW13 | 0.166 (2) | 0.4135 (13) | −0.002 (2) | 0.194 (15) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C11 | 0.071 (14) | 0.079 (15) | 0.031 (11) | 0.007 (12) | −0.007 (10) | 0.014 (10) |
O21 | 0.063 (8) | 0.100 (12) | 0.034 (7) | −0.005 (8) | 0.008 (6) | −0.027 (8) |
O31 | 0.048 (7) | 0.086 (10) | 0.037 (7) | −0.008 (7) | −0.009 (6) | −0.004 (7) |
C41 | 0.047 (10) | 0.034 (9) | 0.025 (8) | 0.006 (8) | −0.011 (7) | 0.014 (7) |
O61 | 0.060 (8) | 0.095 (12) | 0.043 (8) | 0.003 (8) | −0.012 (7) | −0.024 (8) |
O41 | 0.049 (7) | 0.059 (8) | 0.029 (6) | −0.004 (6) | 0.012 (6) | −0.006 (6) |
O51 | 0.063 (8) | 0.075 (9) | 0.028 (7) | 0.018 (7) | 0.011 (6) | 0.013 (6) |
C12 | 0.063 (13) | 0.040 (10) | 0.043 (11) | 0.005 (9) | −0.010 (10) | −0.026 (9) |
O22 | 0.061 (8) | 0.085 (10) | 0.030 (7) | 0.011 (7) | 0.001 (6) | −0.013 (7) |
O32 | 0.071 (9) | 0.061 (8) | 0.028 (6) | 0.020 (7) | −0.016 (6) | 0.013 (6) |
C42 | 0.087 (15) | 0.040 (12) | 0.033 (10) | 0.008 (10) | −0.019 (10) | −0.013 (9) |
O62 | 0.071 (9) | 0.058 (8) | 0.040 (7) | −0.005 (7) | −0.011 (6) | 0.008 (6) |
O42 | 0.054 (8) | 0.047 (8) | 0.051 (8) | 0.007 (6) | 0.006 (6) | 0.023 (6) |
O52 | 0.053 (8) | 0.088 (11) | 0.037 (7) | 0.006 (7) | −0.002 (6) | −0.011 (7) |
C13 | 0.047 (10) | 0.056 (12) | 0.029 (9) | 0.010 (9) | 0.018 (8) | 0.010 (8) |
O23 | 0.048 (7) | 0.059 (8) | 0.042 (7) | −0.019 (6) | −0.011 (6) | −0.001 (6) |
O33 | 0.060 (8) | 0.068 (9) | 0.030 (6) | −0.007 (7) | −0.021 (6) | 0.022 (6) |
C43 | 0.052 (11) | 0.041 (10) | 0.024 (9) | 0.000 (8) | 0.003 (8) | −0.004 (7) |
O63 | 0.081 (10) | 0.086 (11) | 0.060 (9) | 0.003 (9) | −0.011 (8) | −0.020 (9) |
O43 | 0.046 (7) | 0.046 (7) | 0.032 (6) | 0.006 (6) | 0.010 (5) | 0.003 (5) |
O53 | 0.051 (7) | 0.064 (8) | 0.016 (5) | −0.006 (6) | 0.000 (5) | 0.007 (6) |
C14 | 0.045 (10) | 0.054 (12) | 0.023 (8) | 0.004 (9) | −0.011 (7) | −0.009 (8) |
O24 | 0.059 (8) | 0.069 (9) | 0.034 (7) | 0.005 (7) | 0.002 (6) | 0.010 (6) |
O34 | 0.046 (7) | 0.127 (14) | 0.024 (6) | 0.000 (8) | 0.004 (5) | 0.004 (8) |
C44 | 0.040 (9) | 0.049 (10) | 0.023 (8) | −0.004 (8) | 0.004 (7) | −0.018 (8) |
O44 | 0.041 (7) | 0.071 (9) | 0.040 (7) | 0.002 (7) | −0.002 (5) | −0.004 (7) |
O54 | 0.046 (7) | 0.063 (8) | 0.041 (7) | −0.005 (6) | 0.000 (6) | −0.015 (7) |
C15 | 0.065 (13) | 0.024 (9) | 0.057 (12) | −0.002 (9) | 0.004 (10) | −0.011 (9) |
O25 | 0.065 (8) | 0.055 (8) | 0.033 (6) | 0.000 (7) | 0.004 (6) | 0.020 (6) |
O35 | 0.065 (8) | 0.054 (8) | 0.035 (6) | 0.012 (6) | 0.009 (6) | −0.004 (6) |
C45 | 0.045 (10) | 0.042 (10) | 0.036 (10) | 0.004 (8) | −0.007 (8) | −0.016 (8) |
O65 | 0.103 (14) | 0.145 (19) | 0.064 (11) | 0.019 (13) | −0.033 (10) | −0.002 (12) |
O45 | 0.044 (7) | 0.051 (7) | 0.036 (7) | 0.001 (6) | −0.007 (5) | −0.005 (6) |
O55 | 0.047 (7) | 0.083 (10) | 0.016 (5) | 0.007 (7) | −0.002 (5) | −0.004 (6) |
C16 | 0.051 (12) | 0.046 (11) | 0.065 (13) | −0.018 (10) | −0.003 (10) | 0.006 (10) |
O26 | 0.077 (9) | 0.042 (7) | 0.052 (8) | 0.000 (7) | −0.001 (7) | 0.022 (6) |
O36 | 0.077 (9) | 0.053 (8) | 0.040 (7) | 0.008 (7) | 0.008 (7) | 0.006 (6) |
C46 | 0.059 (12) | 0.055 (12) | 0.031 (10) | −0.005 (10) | −0.019 (9) | 0.009 (9) |
O66 | 0.18 (2) | 0.17 (2) | 0.061 (12) | −0.04 (2) | −0.047 (13) | −0.019 (14) |
O46 | 0.047 (7) | 0.045 (7) | 0.031 (6) | −0.002 (6) | −0.001 (5) | −0.006 (5) |
O56 | 0.084 (10) | 0.085 (10) | 0.022 (6) | −0.017 (8) | −0.031 (7) | 0.016 (7) |
C17 | 0.056 (11) | 0.036 (9) | 0.033 (10) | 0.004 (8) | 0.009 (8) | 0.024 (8) |
O27 | 0.060 (8) | 0.075 (9) | 0.035 (7) | −0.008 (7) | 0.030 (6) | 0.008 (6) |
O37 | 0.048 (7) | 0.088 (10) | 0.033 (7) | −0.018 (7) | 0.012 (6) | −0.019 (7) |
C47 | 0.042 (10) | 0.082 (14) | 0.020 (9) | −0.004 (10) | 0.009 (7) | −0.023 (9) |
O67 | 0.088 (10) | 0.076 (10) | 0.036 (7) | −0.001 (8) | 0.009 (7) | 0.022 (7) |
O47 | 0.045 (7) | 0.060 (8) | 0.020 (6) | 0.003 (6) | 0.012 (5) | −0.007 (6) |
O57 | 0.049 (7) | 0.056 (8) | 0.045 (7) | 0.018 (6) | −0.012 (6) | 0.010 (6) |
OW3 | 0.22 (5) | 0.19 (4) | 0.45 (9) | 0.05 (3) | −0.01 (5) | −0.07 (5) |
OW4 | 0.13 (2) | 0.14 (2) | 0.25 (4) | −0.045 (18) | −0.01 (2) | 0.02 (2) |
OW5 | 0.22 (4) | 0.13 (3) | 0.24 (4) | −0.03 (2) | 0.07 (3) | −0.02 (2) |
OWO1 | 0.16 (2) | 0.131 (19) | 0.16 (2) | −0.018 (17) | 0.10 (2) | −0.027 (18) |
OWO2 | 0.19 (3) | 0.25 (4) | 0.089 (17) | −0.10 (3) | 0.006 (17) | −0.04 (2) |
OW61 | 0.080 (13) | 0.17 (2) | 0.14 (2) | −0.025 (15) | −0.021 (13) | −0.016 (18) |
OW64 | 0.30 (5) | 0.12 (2) | 0.22 (4) | 0.05 (3) | 0.08 (3) | −0.07 (2) |
OW65 | 0.31 (5) | 0.12 (3) | 0.62 (10) | 0.10 (3) | −0.31 (6) | −0.20 (4) |
OW66 | 0.33 (9) | 0.12 (4) | 0.11 (4) | 0.06 (5) | 0.09 (5) | 0.00 (3) |
OW67 | 0.103 (17) | 0.32 (4) | 0.106 (17) | −0.04 (2) | 0.047 (14) | −0.09 (2) |
OW21 | 0.18 (3) | 0.18 (3) | 0.21 (3) | −0.03 (2) | 0.12 (3) | −0.05 (3) |
OW23 | 0.20 (4) | 0.40 (8) | 0.37 (7) | −0.16 (5) | 0.14 (5) | −0.23 (7) |
OW11 | 0.14 (2) | 0.16 (3) | 0.13 (2) | 0.009 (19) | 0.008 (17) | 0.020 (19) |
OW12 | 0.28 (5) | 0.59 (11) | 0.13 (3) | 0.28 (6) | 0.05 (3) | −0.06 (4) |
OW13 | 0.24 (4) | 0.12 (2) | 0.20 (3) | 0.03 (2) | 0.02 (3) | −0.01 (2) |
Geometric parameters (Å, º) top
C11—O51 | 1.37 (3) | C46—C56 | 1.53 (3) |
C11—O47 | 1.43 (3) | C56—O56 | 1.47 (3) |
C11—C21 | 1.50 (3) | C56—C66 | 1.51 (4) |
C21—O21 | 1.41 (2) | C66—O66 | 1.18 (3) |
C21—C31 | 1.49 (3) | O46—C17 | 1.44 (2) |
C31—O31 | 1.44 (2) | C17—O57 | 1.43 (2) |
C31—C41 | 1.48 (3) | C17—C27 | 1.46 (3) |
C41—O41 | 1.48 (2) | C27—O27 | 1.36 (2) |
C41—C51 | 1.56 (2) | C27—C37 | 1.51 (3) |
C51—C61 | 1.48 (3) | C37—O37 | 1.41 (2) |
C51—O51 | 1.49 (2) | C37—C47 | 1.50 (3) |
C61—O61 | 1.42 (2) | C47—O47 | 1.43 (2) |
O41—C12 | 1.39 (2) | C47—C57 | 1.54 (2) |
C12—O52 | 1.39 (2) | C57—O57 | 1.45 (2) |
C12—C22 | 1.54 (3) | C57—C67 | 1.51 (3) |
C22—O22 | 1.39 (2) | C67—O67 | 1.33 (3) |
C22—C32 | 1.46 (3) | C1A—C6B | 1.06 (6) |
C32—O32 | 1.44 (2) | C1A—OA | 1.35 (3) |
C32—C42 | 1.49 (3) | C1A—C2A | 1.3900 |
C42—O42 | 1.37 (2) | C1A—C6A | 1.3900 |
C42—C52 | 1.54 (3) | C1A—OB | 1.50 (5) |
C52—O52 | 1.43 (2) | C1A—C2B | 1.70 (6) |
C52—C62 | 1.46 (3) | C2A—C1B | 1.08 (6) |
C62—O62 | 1.43 (2) | C2A—C3A | 1.3900 |
O42—C13 | 1.38 (2) | C2A—C3B | 1.52 (6) |
C13—O53 | 1.42 (2) | C3A—C3B | 0.55 (6) |
C13—C23 | 1.57 (3) | C3A—C4B | 1.30 (7) |
C23—O23 | 1.40 (2) | C3A—C4A | 1.3900 |
C23—C33 | 1.54 (3) | C3A—C2B | 1.41 (7) |
C33—O33 | 1.41 (2) | C4A—C5B | 1.28 (6) |
C33—C43 | 1.52 (2) | C4A—C5A | 1.3900 |
C43—O43 | 1.41 (2) | C4A—C3B | 1.60 (7) |
C43—C53 | 1.54 (2) | C4A—ClA | 1.66 (2) |
C53—O53 | 1.46 (2) | C4A—ClB | 1.89 (4) |
C53—C63 | 1.49 (3) | C5A—C6A | 1.3900 |
C63—O63 | 1.41 (3) | C5A—C4B | 1.50 (7) |
O43—C14 | 1.41 (2) | C5A—C6B | 1.57 (6) |
C14—O54 | 1.45 (2) | C6A—C5B | 1.29 (6) |
C14—C24 | 1.47 (3) | C6A—C1B | 1.75 (6) |
C24—O24 | 1.42 (2) | C1B—OA | 1.35 (5) |
C24—C34 | 1.56 (3) | C1B—OB | 1.37 (4) |
C34—O34 | 1.37 (2) | C1B—C2B | 1.3900 |
C34—C44 | 1.52 (2) | C1B—C6B | 1.3900 |
C44—O44 | 1.44 (2) | C2B—C3B | 1.3900 |
C44—C54 | 1.47 (3) | C3B—C4B | 1.3900 |
C54—O54 | 1.39 (2) | C4B—C5B | 1.3900 |
C54—C64 | 1.54 (3) | C4B—ClA | 1.70 (4) |
C64—O64B | 1.39 (4) | C4B—ClB | 1.81 (4) |
C64—O64A | 1.52 (5) | C4B—OW2i | 1.86 (9) |
O44—C15 | 1.36 (2) | C5B—C6B | 1.3900 |
C15—O55 | 1.46 (2) | ClA—ClB | 0.74 (3) |
C15—C25 | 1.56 (3) | OB—OA | 0.56 (6) |
C25—O25 | 1.47 (2) | OB—C7B | 1.39 (5) |
C25—C35 | 1.47 (3) | OB—C7A | 1.69 (7) |
C35—O35 | 1.43 (2) | OA—C7B | 1.13 (6) |
C35—C45 | 1.54 (2) | OA—C7A | 1.33 (4) |
C45—O45 | 1.43 (2) | C7A—C | 1.60 (4) |
C45—C55 | 1.52 (3) | C7B—C | 1.58 (4) |
C55—O55 | 1.38 (2) | C—O2B | 1.14 (5) |
C55—C65 | 1.54 (3) | C—O1 | 1.29 (5) |
C65—O65 | 1.43 (3) | C—O2A | 1.35 (5) |
O45—C16 | 1.43 (3) | O2B—O2A | 0.93 (7) |
C16—O56 | 1.43 (2) | OW2—C4Bii | 1.9 (6) |
C16—C26 | 1.51 (3) | OW2—C4Biii | 1.9 (6) |
C26—O26 | 1.44 (2) | OW7—OW63 | 1.64 (7) |
C26—C36 | 1.52 (3) | OW8—OW26 | 1.28 (10) |
C36—O36 | 1.43 (2) | OW8—OW8iv | 1.80 (19) |
C36—C46 | 1.53 (3) | OW63—OW7v | 1.64 (7) |
C46—O46 | 1.39 (2) | OW66—OW66v | 1.74 (15) |
| | | |
O51—C11—O47 | 112.4 (18) | C3B—C3A—C4B | 88 (8) |
O51—C11—C21 | 111.8 (19) | C3B—C3A—C4A | 102 (8) |
O47—C11—C21 | 106.4 (15) | C4B—C3A—C4A | 14 (4) |
O21—C21—C31 | 111.8 (17) | C3B—C3A—C2A | 93 (7) |
O21—C21—C11 | 111.0 (17) | C4B—C3A—C2A | 119 (3) |
C31—C21—C11 | 111.1 (17) | C4A—C3A—C2A | 120.0 |
O31—C31—C41 | 111.3 (15) | C3B—C3A—C2B | 76 (7) |
O31—C31—C21 | 110.9 (16) | C4B—C3A—C2B | 125 (4) |
C41—C31—C21 | 112.2 (15) | C4A—C3A—C2B | 131 (3) |
O41—C41—C31 | 109.4 (12) | C2A—C3A—C2B | 18 (3) |
O41—C41—C51 | 108.8 (13) | C5B—C4A—C3A | 110 (2) |
C31—C41—C51 | 109.1 (15) | C5B—C4A—C5A | 11 (3) |
C61—C51—O51 | 105.2 (15) | C3A—C4A—C5A | 120.0 |
C61—C51—C41 | 113.4 (16) | C5B—C4A—C3B | 113 (3) |
O51—C51—C41 | 103.1 (14) | C3A—C4A—C3B | 20 (2) |
O61—C61—C51 | 108.8 (16) | C5A—C4A—C3B | 121 (2) |
C12—O41—C41 | 118.4 (14) | C5B—C4A—ClA | 131 (3) |
C11—O51—C51 | 114.9 (14) | C3A—C4A—ClA | 118.5 (19) |
O52—C12—O41 | 112.9 (15) | C5A—C4A—ClA | 120.6 (19) |
O52—C12—C22 | 111.2 (16) | C3B—C4A—ClA | 110 (2) |
O41—C12—C22 | 105.4 (16) | C5B—C4A—ClB | 145 (4) |
O22—C22—C32 | 117.8 (17) | C3A—C4A—ClB | 99 (2) |
O22—C22—C12 | 110.4 (15) | C5A—C4A—ClB | 135 (2) |
C32—C22—C12 | 109.5 (16) | C3B—C4A—ClB | 88 (2) |
O32—C32—C22 | 111.2 (16) | ClA—C4A—ClB | 22.9 (11) |
O32—C32—C42 | 108.9 (16) | C6A—C5A—C4A | 120.0 |
C22—C32—C42 | 115.1 (17) | C6A—C5A—C4B | 115 (2) |
O42—C42—C32 | 111.4 (17) | C4A—C5A—C4B | 13 (4) |
O42—C42—C52 | 113.8 (17) | C6A—C5A—C6B | 17 (2) |
C32—C42—C52 | 112.6 (16) | C4A—C5A—C6B | 106 (2) |
O52—C52—C62 | 111.4 (15) | C4B—C5A—C6B | 104 (3) |
O52—C52—C42 | 112.4 (15) | C5B—C6A—C5A | 11 (3) |
C62—C52—C42 | 114.7 (15) | C5B—C6A—C1A | 110 (3) |
O62—C62—C52 | 113.0 (16) | C5A—C6A—C1A | 120.0 |
C42—O42—C13 | 120.8 (16) | C5B—C6A—C1B | 104 (3) |
C12—O52—C52 | 116.4 (16) | C5A—C6A—C1B | 114.0 (18) |
O42—C13—O53 | 114.4 (14) | C1A—C6A—C1B | 6 (2) |
O42—C13—C23 | 108.7 (14) | C2A—C1B—OA | 143 (5) |
O53—C13—C23 | 105.3 (15) | C2A—C1B—OB | 125 (6) |
O23—C23—C33 | 108.9 (16) | OA—C1B—OB | 24 (2) |
O23—C23—C13 | 110.2 (16) | C2A—C1B—C2B | 15 (4) |
C33—C23—C13 | 107.8 (15) | OA—C1B—C2B | 135 (4) |
O33—C33—C43 | 106.6 (14) | OB—C1B—C2B | 123 (5) |
O33—C33—C23 | 109.9 (15) | C2A—C1B—C6B | 112 (3) |
C43—C33—C23 | 109.0 (15) | OA—C1B—C6B | 104 (4) |
O43—C43—C33 | 109.7 (14) | OB—C1B—C6B | 116 (5) |
O43—C43—C53 | 106.7 (13) | C2B—C1B—C6B | 120.0 |
C33—C43—C53 | 111.8 (15) | C2A—C1B—C6A | 114 (3) |
O53—C53—C63 | 105.8 (15) | OA—C1B—C6A | 102 (4) |
O53—C53—C43 | 107.9 (14) | OB—C1B—C6A | 118 (4) |
C63—C53—C43 | 114.1 (16) | C2B—C1B—C6A | 118.8 (18) |
O63—C63—C53 | 113.9 (17) | C6B—C1B—C6A | 11 (3) |
C14—O43—C43 | 118.9 (13) | C1B—C2B—C3B | 120.0 |
C13—O53—C53 | 115.9 (13) | C1B—C2B—C3A | 107 (2) |
O43—C14—O54 | 111.4 (14) | C3B—C2B—C3A | 22 (3) |
O43—C14—C24 | 111.4 (14) | C1B—C2B—C1A | 10 (2) |
O54—C14—C24 | 110.0 (15) | C3B—C2B—C1A | 111.7 (17) |
O24—C24—C14 | 111.9 (15) | C3A—C2B—C1A | 101 (3) |
O24—C24—C34 | 107.9 (14) | C3A—C3B—C4B | 69 (8) |
C14—C24—C34 | 109.1 (15) | C3A—C3B—C2B | 81 (7) |
O34—C34—C44 | 114.2 (15) | C4B—C3B—C2B | 120.0 |
O34—C34—C24 | 111.2 (15) | C3A—C3B—C2A | 66 (6) |
C44—C34—C24 | 108.3 (14) | C4B—C3B—C2A | 106 (2) |
O44—C44—C54 | 114.8 (15) | C2B—C3B—C2A | 17 (3) |
O44—C44—C34 | 109.1 (13) | C3A—C3B—C4A | 58 (6) |
C54—C44—C34 | 114.0 (15) | C4B—C3B—C4A | 11 (4) |
O54—C54—C44 | 111.8 (15) | C2B—C3B—C4A | 116.9 (19) |
O54—C54—C64 | 107.6 (15) | C2A—C3B—C4A | 101 (3) |
C44—C54—C64 | 115.7 (16) | C3A—C4B—C3B | 23 (3) |
O64B—C64—C54 | 109 (2) | C3A—C4B—C5B | 109 (2) |
O64B—C64—O64A | 18 (2) | C3B—C4B—C5B | 120.0 |
C54—C64—O64A | 106 (2) | C3A—C4B—C5A | 119 (3) |
C15—O44—C44 | 121.9 (14) | C3B—C4B—C5A | 129 (2) |
C54—O54—C14 | 113.8 (14) | C5B—C4B—C5A | 10 (3) |
O44—C15—O55 | 108.2 (15) | C3A—C4B—ClA | 122 (4) |
O44—C15—C25 | 110.9 (15) | C3B—C4B—ClA | 119 (3) |
O55—C15—C25 | 108.6 (15) | C5B—C4B—ClA | 120 (3) |
O25—C25—C35 | 112.1 (16) | C5A—C4B—ClA | 112 (3) |
O25—C25—C15 | 107.7 (15) | C3A—C4B—ClB | 107 (4) |
C35—C25—C15 | 109.6 (16) | C3B—C4B—ClB | 98 (3) |
O35—C35—C25 | 109.5 (16) | C5B—C4B—ClB | 142 (3) |
O35—C35—C45 | 109.1 (14) | C5A—C4B—ClB | 133 (3) |
C25—C35—C45 | 108.6 (15) | ClA—C4B—ClB | 24.1 (11) |
O45—C45—C55 | 112.1 (16) | C3A—C4B—OW2i | 109 (6) |
O45—C45—C35 | 107.5 (13) | C3B—C4B—OW2i | 89 (6) |
C55—C45—C35 | 109.0 (15) | C5B—C4B—OW2i | 86 (4) |
O55—C55—C45 | 111.9 (16) | C5A—C4B—OW2i | 82 (5) |
O55—C55—C65 | 108.7 (18) | ClA—C4B—OW2i | 105 (4) |
C45—C55—C65 | 111.2 (17) | ClB—C4B—OW2i | 94 (3) |
O65—C65—C55 | 109.8 (19) | C4A—C5B—C6A | 140 (4) |
C45—O45—C16 | 117.6 (14) | C4A—C5B—C6B | 124 (3) |
C55—O55—C15 | 113.2 (13) | C6A—C5B—C6B | 20 (3) |
O56—C16—O45 | 110.5 (17) | C4A—C5B—C4B | 14 (4) |
O56—C16—C26 | 109.8 (17) | C6A—C5B—C4B | 131 (3) |
O45—C16—C26 | 106.8 (15) | C6B—C5B—C4B | 120.0 |
O26—C26—C16 | 111.2 (18) | C1A—C6B—C5B | 126 (3) |
O26—C26—C36 | 112.2 (16) | C1A—C6B—C1B | 11 (4) |
C16—C26—C36 | 110.7 (17) | C5B—C6B—C1B | 120.0 |
O36—C36—C26 | 108.5 (15) | C1A—C6B—C5A | 132 (4) |
O36—C36—C46 | 108.6 (15) | C5B—C6B—C5A | 8 (3) |
C26—C36—C46 | 108.3 (16) | C1B—C6B—C5A | 127 (2) |
O46—C46—C56 | 108.3 (17) | ClB—ClA—C4A | 96 (3) |
O46—C46—C36 | 107.4 (14) | ClB—ClA—C4B | 86 (3) |
C56—C46—C36 | 110.4 (16) | C4A—ClA—C4B | 12 (3) |
O56—C56—C66 | 103.2 (18) | ClA—ClB—C4B | 70 (3) |
O56—C56—C46 | 108.5 (16) | ClA—ClB—C4A | 61 (3) |
C66—C56—C46 | 116 (2) | C4B—ClB—C4A | 10 (3) |
O66—C66—C56 | 126 (3) | OA—OB—C1B | 77 (6) |
C46—O46—C17 | 119.9 (14) | OA—OB—C7B | 51 (6) |
C16—O56—C56 | 114.7 (13) | C1B—OB—C7B | 120 (6) |
O57—C17—O46 | 109.0 (14) | OA—OB—C1A | 64 (6) |
O57—C17—C27 | 113.4 (15) | C1B—OB—C1A | 15 (3) |
O46—C17—C27 | 109.4 (14) | C7B—OB—C1A | 105 (6) |
O27—C27—C17 | 114.0 (16) | OA—OB—C7A | 42 (5) |
O27—C27—C37 | 110.0 (16) | C1B—OB—C7A | 110 (5) |
C17—C27—C37 | 109.6 (16) | C7B—OB—C7A | 11 (5) |
O37—C37—C47 | 108.6 (15) | C1A—OB—C7A | 95 (4) |
O37—C37—C27 | 112.2 (16) | OB—OA—C7B | 106 (7) |
C47—C37—C27 | 110.1 (16) | OB—OA—C7A | 122 (7) |
O47—C47—C37 | 109.9 (15) | C7B—OA—C7A | 17 (7) |
O47—C47—C57 | 108.3 (12) | OB—OA—C1B | 80 (6) |
C37—C47—C57 | 112.9 (16) | C7B—OA—C1B | 149 (6) |
O57—C57—C67 | 105.2 (14) | C7A—OA—C1B | 139 (4) |
O57—C57—C47 | 112.6 (13) | OB—OA—C1A | 94 (6) |
C67—C57—C47 | 115.5 (15) | C7B—OA—C1A | 135 (6) |
O67—C67—C57 | 114.5 (17) | C7A—OA—C1A | 122 (4) |
C47—O47—C11 | 119.3 (16) | C1B—OA—C1A | 17 (3) |
C17—O57—C57 | 111.9 (12) | OA—C7A—C | 109 (4) |
C6B—C1A—OA | 127 (3) | OA—C7A—OB | 16 (2) |
C6B—C1A—C2A | 114 (3) | C—C7A—OB | 96 (3) |
OA—C1A—C2A | 115 (2) | OA—C7B—OB | 23 (3) |
C6B—C1A—C6A | 16 (4) | OA—C7B—C | 123 (5) |
OA—C1A—C6A | 125 (2) | OB—C7B—C | 111 (5) |
C2A—C1A—C6A | 120.0 | O2B—C—O1 | 107 (5) |
C6B—C1A—OB | 132 (4) | O2B—C—O2A | 43 (4) |
OA—C1A—OB | 22 (2) | O1—C—O2A | 142 (4) |
C2A—C1A—OB | 98 (3) | O2B—C—C7B | 148 (6) |
C6A—C1A—OB | 137 (3) | O1—C—C7B | 104 (4) |
C6B—C1A—C2B | 120 (3) | O2A—C—C7B | 108 (4) |
OA—C1A—C2B | 112 (3) | O2B—C—C7A | 134 (6) |
C2A—C1A—C2B | 12 (3) | O1—C—C7A | 117 (4) |
C6A—C1A—C2B | 123 (2) | O2A—C—C7A | 98 (4) |
OB—C1A—C2B | 98 (3) | C7B—C—C7A | 15 (4) |
C1B—C2A—C3A | 131 (3) | O2A—O2B—C | 81 (5) |
C1B—C2A—C1A | 12 (3) | O2B—O2A—C | 56 (4) |
C3A—C2A—C1A | 120.0 | C4Bii—OW2—C4Biii | 171 (10) |
C1B—C2A—C3B | 135 (5) | OW26—OW8—OW8iv | 146 (6) |
C3A—C2A—C3B | 21 (3) | OW7v—OW63—OW7 | 116 (6) |
C1A—C2A—C3B | 123 (2) | | |
| | | |
O51—C11—C21—O21 | 174.9 (17) | C1A—C2A—C3B—C3A | 88 (7) |
O47—C11—C21—O21 | 52 (2) | C1B—C2A—C3B—C4B | 31 (10) |
O51—C11—C21—C31 | 50 (2) | C3A—C2A—C3B—C4B | −58 (7) |
O47—C11—C21—C31 | −73 (2) | C1A—C2A—C3B—C4B | 30 (5) |
O21—C21—C31—O31 | 59 (2) | C1B—C2A—C3B—C2B | −119 (18) |
C11—C21—C31—O31 | −176.0 (16) | C3A—C2A—C3B—C2B | 152 (11) |
O21—C21—C31—C41 | −175.5 (16) | C1A—C2A—C3B—C2B | −120 (12) |
C11—C21—C31—C41 | −51 (2) | C1B—C2A—C3B—C4A | 41 (9) |
O31—C31—C41—O41 | −57.6 (19) | C3A—C2A—C3B—C4A | −48 (5) |
C21—C31—C41—O41 | 177.6 (14) | C1A—C2A—C3B—C4A | 40 (5) |
O31—C31—C41—C51 | −176.4 (15) | C5B—C4A—C3B—C3A | −83 (8) |
C21—C31—C41—C51 | 58.7 (19) | C5A—C4A—C3B—C3A | −92 (6) |
O41—C41—C51—C61 | 66.7 (19) | ClA—C4A—C3B—C3A | 119 (5) |
C31—C41—C51—C61 | −174.0 (15) | ClB—C4A—C3B—C3A | 125 (5) |
O41—C41—C51—O51 | 179.9 (13) | C5B—C4A—C3B—C4B | 85 (13) |
C31—C41—C51—O51 | −60.8 (16) | C3A—C4A—C3B—C4B | 169 (10) |
O51—C51—C61—O61 | 75.6 (18) | C5A—C4A—C3B—C4B | 77 (11) |
C41—C51—C61—O61 | −172.5 (15) | ClA—C4A—C3B—C4B | −72 (10) |
C31—C41—O41—C12 | 126.1 (15) | ClB—C4A—C3B—C4B | −66 (10) |
C51—C41—O41—C12 | −114.8 (15) | C5B—C4A—C3B—C2B | −24 (9) |
O47—C11—O51—C51 | 60 (2) | C3A—C4A—C3B—C2B | 59 (6) |
C21—C11—O51—C51 | −60 (2) | C5A—C4A—C3B—C2B | −32 (5) |
C61—C51—O51—C11 | −177.0 (17) | ClA—C4A—C3B—C2B | 178 (3) |
C41—C51—O51—C11 | 64.0 (19) | ClB—C4A—C3B—C2B | −176 (4) |
C41—O41—C12—O52 | 109.3 (17) | C5B—C4A—C3B—C2A | −31 (7) |
C41—O41—C12—C22 | −129.1 (14) | C3A—C4A—C3B—C2A | 53 (4) |
O52—C12—C22—O22 | −172.8 (17) | C5A—C4A—C3B—C2A | −39 (5) |
O41—C12—C22—O22 | 64.5 (19) | ClA—C4A—C3B—C2A | 172 (2) |
O52—C12—C22—C32 | 56 (2) | ClB—C4A—C3B—C2A | 178 (3) |
O41—C12—C22—C32 | −66.8 (18) | C4A—C3A—C4B—C3B | 171 (8) |
O22—C22—C32—O32 | 58 (2) | C2A—C3A—C4B—C3B | −92 (7) |
C12—C22—C32—O32 | −175.2 (15) | C2B—C3A—C4B—C3B | −72 (7) |
O22—C22—C32—C42 | −177.9 (18) | C3B—C3A—C4B—C5B | 124 (5) |
C12—C22—C32—C42 | −51 (2) | C4A—C3A—C4B—C5B | −65 (9) |
O32—C32—C42—O42 | −60 (2) | C2A—C3A—C4B—C5B | 32 (5) |
C22—C32—C42—O42 | 173.9 (17) | C2B—C3A—C4B—C5B | 52 (6) |
O32—C32—C42—C52 | 170.3 (17) | C3B—C3A—C4B—C5A | 123 (7) |
C22—C32—C42—C52 | 45 (3) | C4A—C3A—C4B—C5A | −66 (8) |
O42—C42—C52—O52 | −169.3 (16) | C2A—C3A—C4B—C5A | 31 (9) |
C32—C42—C52—O52 | −41 (2) | C2B—C3A—C4B—C5A | 51 (8) |
O42—C42—C52—C62 | 62 (3) | C3B—C3A—C4B—ClA | −91 (9) |
C32—C42—C52—C62 | −169.9 (18) | C4A—C3A—C4B—ClA | 80 (12) |
O52—C52—C62—O62 | 53 (2) | C2A—C3A—C4B—ClA | 177 (3) |
C42—C52—C62—O62 | −177.6 (17) | C2B—C3A—C4B—ClA | −163 (6) |
C32—C42—O42—C13 | 122.9 (19) | C3B—C3A—C4B—ClB | −69 (8) |
C52—C42—O42—C13 | −108 (2) | C4A—C3A—C4B—ClB | 102 (12) |
O41—C12—O52—C52 | 61 (2) | C2A—C3A—C4B—ClB | −161 (3) |
C22—C12—O52—C52 | −58 (2) | C2B—C3A—C4B—ClB | −141 (5) |
C62—C52—O52—C12 | −179.5 (15) | C3B—C3A—C4B—OW2i | 31 (7) |
C42—C52—O52—C12 | 50 (2) | C4A—C3A—C4B—OW2i | −158 (11) |
C42—O42—C13—O53 | 111.4 (18) | C2A—C3A—C4B—OW2i | −61 (5) |
C42—O42—C13—C23 | −131.2 (16) | C2B—C3A—C4B—OW2i | −41 (6) |
O42—C13—C23—O23 | 58.5 (19) | C2B—C3B—C4B—C3A | 66 (6) |
O53—C13—C23—O23 | −178.4 (14) | C2A—C3B—C4B—C3A | 56 (5) |
O42—C13—C23—C33 | −60.2 (19) | C4A—C3B—C4B—C3A | −10 (9) |
O53—C13—C23—C33 | 62.9 (18) | C3A—C3B—C4B—C5B | −66 (6) |
O23—C23—C33—O33 | 64.2 (19) | C2B—C3B—C4B—C5B | 0.0 |
C13—C23—C33—O33 | −176.2 (15) | C2A—C3B—C4B—C5B | −9 (3) |
O23—C23—C33—C43 | −179.3 (15) | C4A—C3B—C4B—C5B | −76 (10) |
C13—C23—C33—C43 | −59.7 (19) | C3A—C3B—C4B—C5A | −71 (8) |
O33—C33—C43—O43 | −68.0 (18) | C2B—C3B—C4B—C5A | −6 (6) |
C23—C33—C43—O43 | 173.4 (14) | C2A—C3B—C4B—C5A | −15 (8) |
O33—C33—C43—C53 | 173.8 (14) | C4A—C3B—C4B—C5A | −82 (10) |
C23—C33—C43—C53 | 55 (2) | C3A—C3B—C4B—ClA | 103 (8) |
O43—C43—C53—O53 | −172.2 (13) | C2B—C3B—C4B—ClA | 169 (7) |
C33—C43—C53—O53 | −52.3 (19) | C2A—C3B—C4B—ClA | 159 (5) |
O43—C43—C53—C63 | 70.5 (19) | C4A—C3B—C4B—ClA | 93 (13) |
C33—C43—C53—C63 | −169.5 (16) | C3A—C3B—C4B—ClB | 115 (7) |
O53—C53—C63—O63 | −67 (2) | C2B—C3B—C4B—ClB | −179 (5) |
C43—C53—C63—O63 | 51 (2) | C2A—C3B—C4B—ClB | 172 (5) |
C33—C43—O43—C14 | 128.1 (15) | C4A—C3B—C4B—ClB | 105 (12) |
C53—C43—O43—C14 | −110.6 (15) | C3A—C3B—C4B—OW2i | −151 (6) |
O42—C13—O53—C53 | 53.4 (19) | C2B—C3B—C4B—OW2i | −85 (3) |
C23—C13—O53—C53 | −65.9 (18) | C2A—C3B—C4B—OW2i | −95 (3) |
C63—C53—O53—C13 | −176.9 (15) | C4A—C3B—C4B—OW2i | −161 (11) |
C43—C53—O53—C13 | 60.6 (18) | C6A—C5A—C4B—C3A | −30 (9) |
C43—O43—C14—O54 | 116.1 (15) | C4A—C5A—C4B—C3A | 86 (13) |
C43—O43—C14—C24 | −120.6 (16) | C6B—C5A—C4B—C3A | −16 (9) |
O43—C14—C24—O24 | 55 (2) | C6A—C5A—C4B—C3B | −5 (9) |
O54—C14—C24—O24 | 178.9 (14) | C4A—C5A—C4B—C3B | 111 (14) |
O43—C14—C24—C34 | −64.5 (18) | C6B—C5A—C4B—C3B | 9 (9) |
O54—C14—C24—C34 | 59.6 (19) | C6A—C5A—C4B—C5B | −35 (18) |
O24—C24—C34—O34 | 58.7 (19) | C4A—C5A—C4B—C5B | 81 (19) |
C14—C24—C34—O34 | −179.5 (15) | C6B—C5A—C4B—C5B | −21 (18) |
O24—C24—C34—C44 | −175.1 (14) | C6A—C5A—C4B—ClA | −179 (3) |
C14—C24—C34—C44 | −53.3 (19) | C4A—C5A—C4B—ClA | −64 (8) |
O34—C34—C44—O44 | −57 (2) | C6B—C5A—C4B—ClA | −165 (4) |
C24—C34—C44—O44 | 179.0 (15) | C6A—C5A—C4B—ClB | 166 (6) |
O34—C34—C44—C54 | 173.6 (17) | C4A—C5A—C4B—ClB | −78 (9) |
C24—C34—C44—C54 | 49 (2) | C6B—C5A—C4B—ClB | −180 (6) |
O44—C44—C54—O54 | −177.8 (14) | C6A—C5A—C4B—OW2i | 78 (4) |
C34—C44—C54—O54 | −51 (2) | C4A—C5A—C4B—OW2i | −166 (11) |
O44—C44—C54—C64 | 58 (2) | C6B—C5A—C4B—OW2i | 92 (4) |
C34—C44—C54—C64 | −174.5 (16) | C3A—C4A—C5B—C6A | −12 (14) |
O54—C54—C64—O64B | −79 (3) | C5A—C4A—C5B—C6A | 149 (34) |
C44—C54—C64—O64B | 47 (3) | C3B—C4A—C5B—C6A | 9 (15) |
O54—C54—C64—O64A | −60 (3) | ClA—C4A—C5B—C6A | 160 (8) |
C44—C54—C64—O64A | 66 (3) | ClB—C4A—C5B—C6A | 132 (8) |
C54—C44—O44—C15 | −105.8 (19) | C3A—C4A—C5B—C6B | 6 (8) |
C34—C44—O44—C15 | 124.7 (17) | C5A—C4A—C5B—C6B | 166 (28) |
C44—C54—O54—C14 | 56 (2) | C3B—C4A—C5B—C6B | 26 (9) |
C64—C54—O54—C14 | −175.6 (16) | ClA—C4A—C5B—C6B | 178 (4) |
O43—C14—O54—C54 | 62 (2) | ClB—C4A—C5B—C6B | 150 (5) |
C24—C14—O54—C54 | −63 (2) | C3A—C4A—C5B—C4B | −70 (11) |
C44—O44—C15—O55 | 113.1 (16) | C5A—C4A—C5B—C4B | 91 (21) |
C44—O44—C15—C25 | −127.8 (16) | C3B—C4A—C5B—C4B | −49 (9) |
O44—C15—C25—O25 | 62 (2) | ClA—C4A—C5B—C4B | 102 (15) |
O55—C15—C25—O25 | −179.4 (14) | ClB—C4A—C5B—C4B | 74 (14) |
O44—C15—C25—C35 | −60 (2) | C5A—C6A—C5B—C4A | −149 (32) |
O55—C15—C25—C35 | 58 (2) | C1A—C6A—C5B—C4A | 12 (14) |
O25—C25—C35—O35 | 63 (2) | C1B—C6A—C5B—C4A | 14 (12) |
C15—C25—C35—O35 | −177.5 (14) | C5A—C6A—C5B—C6B | 164 (18) |
O25—C25—C35—C45 | −178.0 (15) | C1A—C6A—C5B—C6B | −35 (7) |
C15—C25—C35—C45 | −59 (2) | C1B—C6A—C5B—C6B | −33 (6) |
O35—C35—C45—O45 | −62.0 (19) | C5A—C6A—C5B—C4B | −133 (25) |
C25—C35—C45—O45 | 178.7 (16) | C1A—C6A—C5B—C4B | 28 (7) |
O35—C35—C45—C55 | 176.3 (15) | C1B—C6A—C5B—C4B | 30 (7) |
C25—C35—C45—C55 | 57 (2) | C3A—C4B—C5B—C4A | 90 (14) |
O45—C45—C55—O55 | −176.2 (14) | C3B—C4B—C5B—C4A | 113 (14) |
C35—C45—C55—O55 | −57 (2) | C5A—C4B—C5B—C4A | −94 (19) |
O45—C45—C55—C65 | 62 (2) | ClA—C4B—C5B—C4A | −56 (10) |
C35—C45—C55—C65 | −179.1 (17) | ClB—C4B—C5B—C4A | −69 (11) |
O55—C55—C65—O65 | −62 (2) | OW2i—C4B—C5B—C4A | −161 (13) |
C45—C55—C65—O65 | 61 (3) | C3A—C4B—C5B—C6A | −43 (6) |
C55—C45—O45—C16 | −114.5 (18) | C3B—C4B—C5B—C6A | −21 (5) |
C35—C45—O45—C16 | 125.8 (17) | C5A—C4B—C5B—C6A | 133 (26) |
C45—C55—O55—C15 | 60 (2) | ClA—C4B—C5B—C6A | 171 (9) |
C65—C55—O55—C15 | −177.1 (16) | ClB—C4B—C5B—C6A | 158 (10) |
O44—C15—O55—C55 | 61.6 (19) | OW2i—C4B—C5B—C6A | 66 (7) |
C25—C15—O55—C55 | −59 (2) | C3A—C4B—C5B—C6B | −22 (3) |
C45—O45—C16—O56 | 109.0 (17) | C3B—C4B—C5B—C6B | 0.0 |
C45—O45—C16—C26 | −131.6 (16) | C5A—C4B—C5B—C6B | 153 (23) |
O56—C16—C26—O26 | −177.0 (16) | ClA—C4B—C5B—C6B | −168 (7) |
O45—C16—C26—O26 | 63 (2) | ClB—C4B—C5B—C6B | 178 (9) |
O56—C16—C26—C36 | 58 (2) | OW2i—C4B—C5B—C6B | 87 (5) |
O45—C16—C26—C36 | −62 (2) | OA—C1A—C6B—C5B | −176 (4) |
O26—C26—C36—O36 | 60 (2) | C2A—C1A—C6B—C5B | 30 (7) |
C16—C26—C36—O36 | −175.0 (15) | C6A—C1A—C6B—C5B | −87 (10) |
O26—C26—C36—C46 | 177.8 (17) | OB—C1A—C6B—C5B | 156 (5) |
C16—C26—C36—C46 | −57 (2) | C2B—C1A—C6B—C5B | 18 (10) |
O36—C36—C46—O46 | −67 (2) | OA—C1A—C6B—C1B | 124 (20) |
C26—C36—C46—O46 | 175.2 (16) | C2A—C1A—C6B—C1B | −30 (16) |
O36—C36—C46—C56 | 174.9 (16) | C6A—C1A—C6B—C1B | −146 (15) |
C26—C36—C46—C56 | 57 (2) | OB—C1A—C6B—C1B | 97 (19) |
O46—C46—C56—O56 | −173.7 (14) | C2B—C1A—C6B—C1B | −41 (14) |
C36—C46—C56—O56 | −56 (2) | OA—C1A—C6B—C5A | −169 (5) |
O46—C46—C56—C66 | 71 (2) | C2A—C1A—C6B—C5A | 37 (9) |
C36—C46—C56—C66 | −172 (2) | C6A—C1A—C6B—C5A | −79 (11) |
O56—C56—C66—O66 | 54 (4) | OB—C1A—C6B—C5A | 164 (5) |
C46—C56—C66—O66 | 172 (3) | C2B—C1A—C6B—C5A | 26 (10) |
C56—C46—O46—C17 | −116.6 (17) | C4A—C5B—C6B—C1A | −27 (10) |
C36—C46—O46—C17 | 124.2 (16) | C6A—C5B—C6B—C1A | 118 (12) |
O45—C16—O56—C56 | 59 (2) | C4B—C5B—C6B—C1A | −11 (6) |
C26—C16—O56—C56 | −59 (2) | C4A—C5B—C6B—C1B | −16 (6) |
C66—C56—O56—C16 | −178 (2) | C6A—C5B—C6B—C1B | 129 (9) |
C46—C56—O56—C16 | 59 (2) | C4B—C5B—C6B—C1B | 0.0 |
C46—O46—C17—O57 | 107.5 (16) | C4A—C5B—C6B—C5A | −164 (32) |
C46—O46—C17—C27 | −127.9 (16) | C6A—C5B—C6B—C5A | −19 (22) |
O57—C17—C27—O27 | −175.6 (15) | C4B—C5B—C6B—C5A | −148 (27) |
O46—C17—C27—O27 | 62 (2) | C2A—C1B—C6B—C1A | 140 (23) |
O57—C17—C27—C37 | 61 (2) | OA—C1B—C6B—C1A | −43 (15) |
O46—C17—C27—C37 | −61.3 (19) | OB—C1B—C6B—C1A | −65 (15) |
O27—C27—C37—O37 | 58 (2) | C2B—C1B—C6B—C1A | 127 (19) |
C17—C27—C37—O37 | −175.9 (15) | C6A—C1B—C6B—C1A | 39 (17) |
O27—C27—C37—C47 | 179.0 (17) | C2A—C1B—C6B—C5B | 14 (5) |
C17—C27—C37—C47 | −55 (2) | OA—C1B—C6B—C5B | −170 (6) |
O37—C37—C47—O47 | −67 (2) | OB—C1B—C6B—C5B | 169 (7) |
C27—C37—C47—O47 | 170.2 (15) | C2B—C1B—C6B—C5B | 0.0 |
O37—C37—C47—C57 | 172.4 (15) | C6A—C1B—C6B—C5B | −87 (9) |
C27—C37—C47—C57 | 49 (2) | C2A—C1B—C6B—C5A | 19 (9) |
O47—C47—C57—O57 | −169.3 (14) | OA—C1B—C6B—C5A | −164 (6) |
C37—C47—C57—O57 | −47 (2) | OB—C1B—C6B—C5A | 174 (6) |
O47—C47—C57—C67 | 70 (2) | C2B—C1B—C6B—C5A | 5 (5) |
C37—C47—C57—C67 | −168.3 (17) | C6A—C1B—C6B—C5A | −82 (10) |
O57—C57—C67—O67 | −72 (2) | C6A—C5A—C6B—C1A | 112 (13) |
C47—C57—C67—O67 | 52 (2) | C4A—C5A—C6B—C1A | −35 (8) |
C37—C47—O47—C11 | 134.2 (17) | C4B—C5A—C6B—C1A | −22 (10) |
C57—C47—O47—C11 | −102.1 (18) | C6A—C5A—C6B—C5B | 159 (23) |
O51—C11—O47—C47 | 115.4 (17) | C4A—C5A—C6B—C5B | 12 (25) |
C21—C11—O47—C47 | −121.9 (16) | C4B—C5A—C6B—C5B | 26 (21) |
O46—C17—O57—C57 | 63.5 (17) | C6A—C5A—C6B—C1B | 125 (10) |
C27—C17—O57—C57 | −58.7 (19) | C4A—C5A—C6B—C1B | −22 (6) |
C67—C57—O57—C17 | 177.1 (14) | C4B—C5A—C6B—C1B | −9 (9) |
C47—C57—O57—C17 | 50 (2) | C5B—C4A—ClA—ClB | −137 (7) |
C6B—C1A—C2A—C1B | 144 (25) | C3A—C4A—ClA—ClB | 35 (4) |
OA—C1A—C2A—C1B | −13 (22) | C5A—C4A—ClA—ClB | −134 (3) |
C6A—C1A—C2A—C1B | 161 (23) | C3B—C4A—ClA—ClB | 16 (4) |
OB—C1A—C2A—C1B | 1 (22) | C5B—C4A—ClA—C4B | −107 (18) |
C2B—C1A—C2A—C1B | −92 (22) | C3A—C4A—ClA—C4B | 65 (14) |
C6B—C1A—C2A—C3A | −17 (4) | C5A—C4A—ClA—C4B | −105 (14) |
OA—C1A—C2A—C3A | −174 (3) | C3B—C4A—ClA—C4B | 45 (12) |
C6A—C1A—C2A—C3A | 0.0 | ClB—C4A—ClA—C4B | 30 (14) |
OB—C1A—C2A—C3A | −160 (3) | C3A—C4B—ClA—ClB | 58 (7) |
C2B—C1A—C2A—C3A | 107 (10) | C3B—C4B—ClA—ClB | 32 (6) |
C6B—C1A—C2A—C3B | −41 (5) | C5B—C4B—ClA—ClB | −160 (4) |
OA—C1A—C2A—C3B | 161 (4) | C5A—C4B—ClA—ClB | −153 (6) |
C6A—C1A—C2A—C3B | −25 (3) | OW2i—C4B—ClA—ClB | −65 (6) |
OB—C1A—C2A—C3B | 176 (4) | C3A—C4B—ClA—C4A | −92 (17) |
C2B—C1A—C2A—C3B | 83 (10) | C3B—C4B—ClA—C4A | −119 (17) |
C1B—C2A—C3A—C3B | −111 (10) | C5B—C4B—ClA—C4A | 50 (13) |
C1A—C2A—C3A—C3B | −105 (7) | C5A—C4B—ClA—C4A | 56 (11) |
C1B—C2A—C3A—C4B | −22 (10) | ClB—C4B—ClA—C4A | −151 (14) |
C1A—C2A—C3A—C4B | −16 (5) | OW2i—C4B—ClA—C4A | 144 (16) |
C3B—C2A—C3A—C4B | 89 (8) | C4A—ClA—ClB—C4B | 6 (3) |
C1B—C2A—C3A—C4A | −5 (7) | C4B—ClA—ClB—C4A | −6 (3) |
C1A—C2A—C3A—C4A | 0.0 | C3A—C4B—ClB—ClA | −131 (6) |
C3B—C2A—C3A—C4A | 105 (7) | C3B—C4B—ClB—ClA | −152 (5) |
C1B—C2A—C3A—C2B | −136 (16) | C5B—C4B—ClB—ClA | 29 (6) |
C1A—C2A—C3A—C2B | −131 (11) | C5A—C4B—ClB—ClA | 35 (8) |
C3B—C2A—C3A—C2B | −25 (10) | OW2i—C4B—ClB—ClA | 118 (6) |
C3B—C3A—C4A—C5B | 104 (8) | C3A—C4B—ClB—C4A | −102 (17) |
C4B—C3A—C4A—C5B | 95 (12) | C3B—C4B—ClB—C4A | −123 (16) |
C2A—C3A—C4A—C5B | 4 (5) | C5B—C4B—ClB—C4A | 58 (13) |
C2B—C3A—C4A—C5B | 22 (8) | C5A—C4B—ClB—C4A | 64 (12) |
C3B—C3A—C4A—C5A | 100 (6) | ClA—C4B—ClB—C4A | 29 (14) |
C4B—C3A—C4A—C5A | 91 (10) | OW2i—C4B—ClB—C4A | 147 (16) |
C2A—C3A—C4A—C5A | 0.0 | C5B—C4A—ClB—ClA | 64 (8) |
C2B—C3A—C4A—C5A | 18 (5) | C3A—C4A—ClB—ClA | −149 (3) |
C4B—C3A—C4A—C3B | −9 (8) | C5A—C4A—ClB—ClA | 60 (4) |
C2A—C3A—C4A—C3B | −100 (6) | C3B—C4A—ClB—ClA | −165 (4) |
C2B—C3A—C4A—C3B | −82 (7) | C5B—C4A—ClB—C4B | −84 (18) |
C3B—C3A—C4A—ClA | −69 (6) | C3A—C4A—ClB—C4B | 62 (14) |
C4B—C3A—C4A—ClA | −78 (9) | C5A—C4A—ClB—C4B | −88 (15) |
C2A—C3A—C4A—ClA | −169 (3) | C3B—C4A—ClB—C4B | 46 (13) |
C2B—C3A—C4A—ClA | −151 (5) | ClA—C4A—ClB—C4B | −149 (15) |
C3B—C3A—C4A—ClB | −56 (6) | C2A—C1B—OB—OA | −145 (10) |
C4B—C3A—C4A—ClB | −65 (9) | C2B—C1B—OB—OA | −128 (7) |
C2A—C3A—C4A—ClB | −156 (2) | C6B—C1B—OB—OA | 64 (8) |
C2B—C3A—C4A—ClB | −138 (5) | C6A—C1B—OB—OA | 51 (9) |
C5B—C4A—C5A—C6A | −21 (22) | C2A—C1B—OB—C7B | −173 (7) |
C3A—C4A—C5A—C6A | 0.0 | OA—C1B—OB—C7B | −28 (5) |
C3B—C4A—C5A—C6A | 23 (3) | C2B—C1B—OB—C7B | −156 (4) |
ClA—C4A—C5A—C6A | 169 (3) | C6B—C1B—OB—C7B | 36 (8) |
ClB—C4A—C5A—C6A | 146 (3) | C6A—C1B—OB—C7B | 24 (9) |
C5B—C4A—C5A—C4B | −92 (22) | C2A—C1B—OB—C1A | 179 (21) |
C3A—C4A—C5A—C4B | −71 (10) | OA—C1B—OB—C1A | −36 (15) |
C3B—C4A—C5A—C4B | −48 (8) | C2B—C1B—OB—C1A | −164 (16) |
ClA—C4A—C5A—C4B | 98 (10) | C6B—C1B—OB—C1A | 28 (10) |
ClB—C4A—C5A—C4B | 75 (10) | C6A—C1B—OB—C1A | 15 (9) |
C5B—C4A—C5A—C6B | −10 (21) | C2A—C1B—OB—C7A | −171 (7) |
C3A—C4A—C5A—C6B | 11 (3) | OA—C1B—OB—C7A | −26 (5) |
C3B—C4A—C5A—C6B | 34 (4) | C2B—C1B—OB—C7A | −154 (3) |
ClA—C4A—C5A—C6B | 180 (4) | C6B—C1B—OB—C7A | 38 (7) |
ClB—C4A—C5A—C6B | 157 (4) | C6A—C1B—OB—C7A | 25 (7) |
C4A—C5A—C6A—C5B | 21 (21) | C6B—C1A—OB—OA | 86 (9) |
C4B—C5A—C6A—C5B | 34 (18) | C2A—C1A—OB—OA | −141 (7) |
C6B—C5A—C6A—C5B | −17 (18) | C6A—C1A—OB—OA | 65 (8) |
C4A—C5A—C6A—C1A | 0.0 | C2B—C1A—OB—OA | −130 (7) |
C4B—C5A—C6A—C1A | 14 (4) | C6B—C1A—OB—C1B | −133 (17) |
C6B—C5A—C6A—C1A | −37 (7) | OA—C1A—OB—C1B | 141 (16) |
C4A—C5A—C6A—C1B | 3 (3) | C2A—C1A—OB—C1B | −1 (14) |
C4B—C5A—C6A—C1B | 16 (7) | C6A—C1A—OB—C1B | −154 (15) |
C6B—C5A—C6A—C1B | −35 (6) | C2B—C1A—OB—C1B | 11 (11) |
C6B—C1A—C6A—C5B | 67 (9) | C6B—C1A—OB—C7B | 55 (7) |
OA—C1A—C6A—C5B | 170 (5) | OA—C1A—OB—C7B | −32 (5) |
C2A—C1A—C6A—C5B | −4 (5) | C2A—C1A—OB—C7B | −173 (4) |
OB—C1A—C6A—C5B | 145 (6) | C6A—C1A—OB—C7B | 33 (6) |
C2B—C1A—C6A—C5B | −17 (7) | C2B—C1A—OB—C7B | −162 (4) |
C6B—C1A—C6A—C5A | 72 (9) | C6B—C1A—OB—C7A | 57 (7) |
OA—C1A—C6A—C5A | 174 (3) | OA—C1A—OB—C7A | −30 (6) |
C2A—C1A—C6A—C5A | 0.0 | C2A—C1A—OB—C7A | −171 (2) |
OB—C1A—C6A—C5A | 149 (4) | C6A—C1A—OB—C7A | 35 (5) |
C2B—C1A—C6A—C5A | −13 (4) | C2B—C1A—OB—C7A | −159 (4) |
C6B—C1A—C6A—C1B | 49 (24) | C1B—OB—OA—C7B | −149 (6) |
OA—C1A—C6A—C1B | 152 (26) | C1A—OB—OA—C7B | −139 (6) |
C2A—C1A—C6A—C1B | −22 (24) | C7A—OB—OA—C7B | −7 (6) |
OB—C1A—C6A—C1B | 127 (26) | C1B—OB—OA—C7A | −142 (6) |
C2B—C1A—C6A—C1B | −36 (22) | C7B—OB—OA—C7A | 7 (6) |
C3A—C2A—C1B—OA | −179 (8) | C1A—OB—OA—C7A | −132 (7) |
C1A—C2A—C1B—OA | 159 (34) | C7B—OB—OA—C1B | 149 (6) |
C3B—C2A—C1B—OA | 153 (8) | C1A—OB—OA—C1B | 10 (4) |
C3A—C2A—C1B—OB | −156 (4) | C7A—OB—OA—C1B | 142 (6) |
C1A—C2A—C1B—OB | −178 (29) | C1B—OB—OA—C1A | −10 (4) |
C3B—C2A—C1B—OB | 175 (5) | C7B—OB—OA—C1A | 139 (6) |
C3A—C2A—C1B—C2B | 120 (16) | C7A—OB—OA—C1A | 132 (7) |
C1A—C2A—C1B—C2B | 98 (19) | C2A—C1B—OA—OB | 51 (14) |
C3B—C2A—C1B—C2B | 91 (16) | C2B—C1B—OA—OB | 69 (9) |
C3A—C2A—C1B—C6B | −4 (9) | C6B—C1B—OA—OB | −124 (8) |
C1A—C2A—C1B—C6B | −26 (18) | C6A—C1B—OA—OB | −135 (8) |
C3B—C2A—C1B—C6B | −33 (11) | C2A—C1B—OA—C7B | 154 (13) |
C3A—C2A—C1B—C6A | 8 (10) | OB—C1B—OA—C7B | 103 (13) |
C1A—C2A—C1B—C6A | −14 (17) | C2B—C1B—OA—C7B | 172 (10) |
C3B—C2A—C1B—C6A | −21 (11) | C6B—C1B—OA—C7B | −21 (14) |
C5B—C6A—C1B—C2A | −10 (7) | C6A—C1B—OA—C7B | −32 (14) |
C5A—C6A—C1B—C2A | −6 (8) | C2A—C1B—OA—C7A | 178 (10) |
C1A—C6A—C1B—C2A | 153 (31) | OB—C1B—OA—C7A | 127 (10) |
C5B—C6A—C1B—OA | 174 (6) | C2B—C1B—OA—C7A | −164 (5) |
C5A—C6A—C1B—OA | 178 (3) | C6B—C1B—OA—C7A | 3 (9) |
C1A—C6A—C1B—OA | −23 (21) | C6A—C1B—OA—C7A | −8 (9) |
C5B—C6A—C1B—OB | 155 (8) | C2A—C1B—OA—C1A | −165 (25) |
C5A—C6A—C1B—OB | 159 (5) | OB—C1B—OA—C1A | 144 (15) |
C1A—C6A—C1B—OB | −42 (20) | C2B—C1B—OA—C1A | −147 (16) |
C5B—C6A—C1B—C2B | −25 (6) | C6B—C1B—OA—C1A | 20 (10) |
C5A—C6A—C1B—C2B | −22 (4) | C6A—C1B—OA—C1A | 9 (9) |
C1A—C6A—C1B—C2B | 137 (27) | C6B—C1A—OA—OB | −111 (9) |
C5B—C6A—C1B—C6B | 74 (9) | C2A—C1A—OA—OB | 43 (7) |
C5A—C6A—C1B—C6B | 77 (9) | C6A—C1A—OA—OB | −131 (7) |
C1A—C6A—C1B—C6B | −124 (26) | C2B—C1A—OA—OB | 55 (8) |
C2A—C1B—C2B—C3B | −62 (11) | C6B—C1A—OA—C7B | 5 (10) |
OA—C1B—C2B—C3B | 166 (9) | C2A—C1A—OA—C7B | 159 (7) |
OB—C1B—C2B—C3B | −168 (8) | C6A—C1A—OA—C7B | −15 (8) |
C6B—C1B—C2B—C3B | 0.0 | OB—C1A—OA—C7B | 117 (10) |
C6A—C1B—C2B—C3B | 13 (3) | C2B—C1A—OA—C7B | 172 (7) |
C2A—C1B—C2B—C3A | −42 (10) | C6B—C1A—OA—C7A | 20 (7) |
OA—C1B—C2B—C3A | −174 (8) | C2A—C1A—OA—C7A | 175 (3) |
OB—C1B—C2B—C3A | −148 (8) | C6A—C1A—OA—C7A | 0 (5) |
C6B—C1B—C2B—C3A | 20 (3) | OB—C1A—OA—C7A | 132 (9) |
C6A—C1B—C2B—C3A | 33 (4) | C2B—C1A—OA—C7A | −173 (4) |
C2A—C1B—C2B—C1A | −96 (17) | C6B—C1A—OA—C1B | −146 (17) |
OA—C1B—C2B—C1A | 132 (21) | C2A—C1A—OA—C1B | 8 (12) |
OB—C1B—C2B—C1A | 158 (21) | C6A—C1A—OA—C1B | −167 (14) |
C6B—C1B—C2B—C1A | −34 (14) | OB—C1A—OA—C1B | −35 (14) |
C6A—C1B—C2B—C1A | −21 (13) | C2B—C1A—OA—C1B | 20 (10) |
C3B—C3A—C2B—C1B | −129 (5) | OB—OA—C7A—C | 38 (10) |
C4B—C3A—C2B—C1B | −51 (6) | C7B—OA—C7A—C | 61 (12) |
C4A—C3A—C2B—C1B | −35 (5) | C1B—OA—C7A—C | −75 (8) |
C2A—C3A—C2B—C1B | 25 (9) | C1A—OA—C7A—C | −81 (5) |
C4B—C3A—C2B—C3B | 78 (8) | C7B—OA—C7A—OB | 23 (16) |
C4A—C3A—C2B—C3B | 94 (8) | C1B—OA—C7A—OB | −113 (12) |
C2A—C3A—C2B—C3B | 154 (9) | C1A—OA—C7A—OB | −119 (10) |
C3B—C3A—C2B—C1A | −121 (6) | C1B—OB—C7A—OA | 39 (8) |
C4B—C3A—C2B—C1A | −43 (6) | C7B—OB—C7A—OA | −150 (19) |
C4A—C3A—C2B—C1A | −26 (7) | C1A—OB—C7A—OA | 42 (8) |
C2A—C3A—C2B—C1A | 33 (7) | OA—OB—C7A—C | −144 (10) |
C6B—C1A—C2B—C1B | 133 (21) | C1B—OB—C7A—C | −104 (6) |
OA—C1A—C2B—C1B | −35 (15) | C7B—OB—C7A—C | 66 (14) |
C2A—C1A—C2B—C1B | 72 (18) | C1A—OB—C7A—C | −102 (4) |
C6A—C1A—C2B—C1B | 151 (18) | C7A—OA—C7B—OB | −160 (14) |
OB—C1A—C2B—C1B | −17 (16) | C1B—OA—C7B—OB | −96 (13) |
C6B—C1A—C2B—C3B | −16 (8) | C1A—OA—C7B—OB | −112 (10) |
OA—C1A—C2B—C3B | 177 (4) | OB—OA—C7B—C | 64 (12) |
C2A—C1A—C2B—C3B | −77 (10) | C7A—OA—C7B—C | −96 (18) |
C6A—C1A—C2B—C3B | 3 (7) | C1B—OA—C7B—C | −32 (18) |
OB—C1A—C2B—C3B | −165 (4) | C1A—OA—C7B—C | −48 (13) |
C6B—C1A—C2B—C3A | 5 (8) | C1B—OB—C7B—OA | 35 (7) |
OA—C1A—C2B—C3A | −163 (3) | C1A—OB—C7B—OA | 38 (7) |
C2A—C1A—C2B—C3A | −56 (8) | C7A—OB—C7B—OA | 25 (16) |
C6A—C1A—C2B—C3A | 24 (6) | OA—OB—C7B—C | −126 (11) |
OB—C1A—C2B—C3A | −145 (4) | C1B—OB—C7B—C | −91 (8) |
C4A—C3A—C3B—C4B | −2 (2) | C1A—OB—C7B—C | −88 (7) |
C2A—C3A—C3B—C4B | 119 (3) | C7A—OB—C7B—C | −101 (18) |
C2B—C3A—C3B—C4B | 127 (2) | OA—C7B—C—O2B | 137 (12) |
C4B—C3A—C3B—C2B | −127 (2) | OB—C7B—C—O2B | 159 (12) |
C4A—C3A—C3B—C2B | −129 (3) | OA—C7B—C—O1 | −41 (11) |
C2A—C3A—C3B—C2B | −8 (2) | OB—C7B—C—O1 | −19 (9) |
C4B—C3A—C3B—C2A | −119 (3) | OA—C7B—C—O2A | 159 (9) |
C4A—C3A—C3B—C2A | −121.4 (14) | OB—C7B—C—O2A | −179 (7) |
C2B—C3A—C3B—C2A | 8 (2) | OA—C7B—C—C7A | 110 (22) |
C4B—C3A—C3B—C4A | 2 (2) | OB—C7B—C—C7A | 132 (20) |
C2A—C3A—C3B—C4A | 121.4 (14) | OA—C7A—C—O2B | 154 (8) |
C2B—C3A—C3B—C4A | 129 (3) | OB—C7A—C—O2B | 165 (9) |
C1B—C2B—C3B—C3A | 59 (6) | OA—C7A—C—O1 | −13 (8) |
C1A—C2B—C3B—C3A | 65 (7) | OB—C7A—C—O1 | −3 (7) |
C1B—C2B—C3B—C4B | 0.0 | OA—C7A—C—O2A | −179 (5) |
C3A—C2B—C3B—C4B | −59 (6) | OB—C7A—C—O2A | −169 (5) |
C1A—C2B—C3B—C4B | 6 (3) | OA—C7A—C—C7B | −45 (13) |
C1B—C2B—C3B—C2A | 33 (10) | OB—C7A—C—C7B | −35 (14) |
C3A—C2B—C3B—C2A | −26 (10) | O1—C—O2B—O2A | −151 (7) |
C1A—C2B—C3B—C2A | 39 (8) | C7B—C—O2B—O2A | 31 (16) |
C1B—C2B—C3B—C4A | 12 (4) | C7A—C—O2B—O2A | 41 (11) |
C3A—C2B—C3B—C4A | −48 (5) | O1—C—O2A—O2B | 49 (10) |
C1A—C2B—C3B—C4A | 18 (6) | C7B—C—O2A—O2B | −163 (9) |
C1B—C2A—C3B—C3A | 89 (10) | C7A—C—O2A—O2B | −152 (8) |
Symmetry codes: (i) x+1/2, y+1/2, z; (ii) −x+1/2, y−1/2, −z+1; (iii) x−1/2, y−1/2, z; (iv) −x, y, −z+1; (v) −x, y, −z. |
Crystal data top
C141.50H238Cl2O80 | Z = 2 |
Mr = 3290.22 | F(000) = 3522 |
Monoclinic, P21 | Dx = 1.322 Mg m−3 |
a = 10.926 (2) Å | Synchrotron radiation, λ = 0.80150 Å |
b = 25.284 (5) Å | µ = 0.14 mm−1 |
c = 29.954 (6) Å | T = 293 K |
β = 92.86 (3)° | × × mm |
V = 8265 (3) Å3 | |
Data collection top
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 32.8°, θmin = 1.5° |
20382 measured reflections | h = 0→13 |
20382 independent reflections | k = 0→34 |
19350 reflections with I > 2σ(I) | l = −40→40 |
Refinement top
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full with fixed elements per cycle | H atoms treated by a mixture of independent and constrained refinement |
R[F2 > 2σ(F2)] = 0.078 | Calculated w = 1/[σ2(Fo2) + (0.2P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.231 | (Δ/σ)max = 0.913 |
S = 1.15 | Δρmax = 0.94 e Å−3 |
20382 reflections | Δρmin = −0.67 e Å−3 |
2594 parameters | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
1 restraint | Extinction coefficient: 0.0201 (13) |
Primary atom site location: structure-invariant direct methods | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Secondary atom site location: difference Fourier map | Absolute structure parameter: 0.02 (10) |
Crystal data top
C141.50H238Cl2O80 | V = 8265 (3) Å3 |
Mr = 3290.22 | Z = 2 |
Monoclinic, P21 | Synchrotron radiation, λ = 0.80150 Å |
a = 10.926 (2) Å | µ = 0.14 mm−1 |
b = 25.284 (5) Å | T = 293 K |
c = 29.954 (6) Å | × × mm |
β = 92.86 (3)° | |
Data collection top
20382 measured reflections | 19350 reflections with I > 2σ(I) |
20382 independent reflections | Rint = 0.000 |
Refinement top
R[F2 > 2σ(F2)] = 0.078 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.231 | (Δ/σ)max = 0.913 |
S = 1.15 | Δρmax = 0.94 e Å−3 |
20382 reflections | Δρmin = −0.67 e Å−3 |
2594 parameters | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
1 restraint | Absolute structure parameter: 0.02 (10) |
Special details top
Experimental. (4-chlorophenoxy) acetic acid/ Heptakis(2,3,6-tri-O-methyl)-beta-Cyclodextrin complex |
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 | Occ. (<1) |
C11A | 0.5798 (4) | −0.06205 (14) | 0.19197 (12) | 0.0458 (7) | |
H11A | 0.598 (5) | −0.092 (2) | 0.1741 (19) | 0.044 (12)* | |
C21A | 0.7065 (5) | −0.03605 (18) | 0.19391 (17) | 0.0578 (10) | |
H21A | 0.717 (4) | −0.0248 (19) | 0.1625 (15) | 0.031 (9)* | |
O21A | 0.8025 (5) | −0.0635 (2) | 0.22007 (18) | 0.0467 (9)* | 0.62 |
C71A | 0.8454 (8) | −0.1071 (4) | 0.1958 (3) | 0.0617 (16)* | 0.62 |
O21C | 0.7826 (8) | −0.0775 (4) | 0.2067 (3) | 0.0487 (16)* | 0.38 |
C71C | 0.8851 (17) | −0.0833 (8) | 0.1827 (6) | 0.076 (4)* | 0.38 |
C31A | 0.7011 (4) | 0.01430 (17) | 0.21962 (16) | 0.0541 (9) | |
H31A | 0.713 (6) | 0.004 (3) | 0.257 (2) | 0.053 (14)* | |
O31A | 0.8147 (4) | 0.04045 (19) | 0.2179 (2) | 0.0809 (13) | |
C81A | 0.8660 (7) | 0.0529 (4) | 0.2596 (4) | 0.102 (3) | |
C41A | 0.5993 (4) | 0.05037 (14) | 0.20077 (13) | 0.0451 (7) | |
H41A | 0.620 (4) | 0.062 (2) | 0.1791 (17) | 0.030 (10)* | |
C51A | 0.4785 (4) | 0.02109 (14) | 0.19351 (12) | 0.0433 (7) | |
H51A | 0.443 (5) | 0.011 (2) | 0.2214 (16) | 0.035 (10)* | |
C61A | 0.3838 (4) | 0.05149 (15) | 0.16538 (14) | 0.0500 (8) | |
H61A | 0.396 (5) | 0.093 (2) | 0.1784 (17) | 0.041 (12)* | |
O61A | 0.2650 (6) | 0.0357 (3) | 0.1788 (3) | 0.0474 (15)* | 0.49 |
C91A | 0.1746 (13) | 0.0549 (7) | 0.1474 (5) | 0.067 (3)* | 0.49 |
O61C | 0.2723 (8) | 0.0272 (3) | 0.1675 (3) | 0.0572 (19)* | 0.51 |
C91C | 0.1730 (12) | 0.0667 (6) | 0.1572 (5) | 0.067 (3)* | 0.51 |
O51A | 0.4973 (3) | −0.02709 (10) | 0.16952 (9) | 0.0475 (6) | |
O41A | 0.5929 (3) | 0.09105 (11) | 0.23337 (9) | 0.0487 (6) | |
C12A | 0.5532 (4) | 0.14115 (15) | 0.21979 (13) | 0.0480 (8) | |
H12A | 0.554 (5) | 0.153 (2) | 0.1912 (17) | 0.037 (10)* | |
C22A | 0.6309 (4) | 0.18378 (15) | 0.24306 (13) | 0.0477 (8) | |
H22A | 0.602 (4) | 0.2185 (19) | 0.2296 (15) | 0.033 (10)* | |
O22A | 0.7587 (3) | 0.17516 (13) | 0.23987 (10) | 0.0522 (6) | |
C72A | 0.7959 (6) | 0.1702 (2) | 0.19536 (17) | 0.0644 (12) | |
H72A | 0.886 (5) | 0.178 (2) | 0.1909 (16) | 0.035 (10)* | |
C32A | 0.6086 (4) | 0.18792 (15) | 0.29226 (13) | 0.0452 (7) | |
H32A | 0.678 (7) | 0.158 (4) | 0.322 (3) | 0.07 (2)* | |
O32A | 0.6627 (3) | 0.23475 (14) | 0.30897 (12) | 0.0586 (7) | |
C82A | 0.7739 (5) | 0.2269 (3) | 0.3333 (3) | 0.0786 (18) | |
H82A | 0.766 (5) | 0.207 (2) | 0.3569 (18) | 0.034 (11)* | |
C42A | 0.4745 (4) | 0.18833 (14) | 0.30128 (12) | 0.0432 (7) | |
H42A | 0.428 (7) | 0.221 (3) | 0.283 (3) | 0.08 (2)* | |
C52A | 0.4091 (4) | 0.14401 (15) | 0.27591 (13) | 0.0484 (8) | |
H52A | 0.459 (6) | 0.105 (3) | 0.282 (2) | 0.053 (14)* | |
C62A | 0.2736 (5) | 0.13937 (18) | 0.28138 (15) | 0.0572 (10) | |
H62C | 0.252 (5) | 0.129 (2) | 0.3135 (17) | 0.037 (11)* | |
O62A | 0.2177 (5) | 0.1845 (2) | 0.2679 (2) | 0.0463 (10)* | 0.62 |
C92A | 0.0902 (8) | 0.1766 (4) | 0.2655 (3) | 0.0599 (16)* | 0.62 |
O62C | 0.2079 (7) | 0.1934 (3) | 0.2809 (3) | 0.0387 (14)* | 0.38 |
C92C | 0.0811 (11) | 0.1865 (5) | 0.2824 (4) | 0.050 (2)* | 0.38 |
O52A | 0.4281 (3) | 0.15023 (11) | 0.22952 (9) | 0.0486 (6) | |
O42A | 0.4660 (3) | 0.18165 (10) | 0.34841 (9) | 0.0438 (5) | |
C13A | 0.3986 (4) | 0.21813 (14) | 0.37094 (14) | 0.0483 (8) | |
H13A | 0.395 (4) | 0.2536 (17) | 0.3514 (14) | 0.026 (9)* | |
C23A | 0.4652 (5) | 0.23197 (15) | 0.41592 (14) | 0.0526 (9) | |
H23A | 0.460 (6) | 0.262 (3) | 0.430 (2) | 0.054 (14)* | |
O23A | 0.5831 (4) | 0.25145 (12) | 0.41019 (12) | 0.0572 (7) | |
C73A | 0.5843 (6) | 0.30490 (18) | 0.3956 (2) | 0.0670 (13) | |
H73A | 0.558 (6) | 0.310 (3) | 0.358 (2) | 0.061 (15)* | |
C33A | 0.4708 (5) | 0.18383 (16) | 0.44516 (13) | 0.0512 (8) | |
H33A | 0.517 (6) | 0.162 (3) | 0.439 (2) | 0.053 (14)* | |
O33A | 0.5349 (4) | 0.19591 (13) | 0.48634 (11) | 0.0633 (9) | |
C83A | 0.6479 (7) | 0.1710 (2) | 0.49181 (19) | 0.0719 (14) | |
H83A | 0.623 (5) | 0.130 (2) | 0.5021 (17) | 0.035 (11)* | |
H83C | 0.680 (6) | 0.186 (3) | 0.524 (2) | 0.055 (16)* | |
C43A | 0.3424 (5) | 0.16520 (15) | 0.45308 (14) | 0.0565 (10) | |
H43A | 0.295 (6) | 0.195 (3) | 0.471 (2) | 0.058 (16)* | |
C53A | 0.2741 (5) | 0.15448 (16) | 0.40765 (15) | 0.0556 (9) | |
H53A | 0.304 (5) | 0.120 (2) | 0.3933 (19) | 0.045 (13)* | |
C63A | 0.1403 (6) | 0.1419 (3) | 0.4116 (2) | 0.0700 (13) | |
H63A | 0.112 (6) | 0.161 (3) | 0.430 (2) | 0.047 (13)* | |
O63A | 0.0924 (14) | 0.1181 (7) | 0.3765 (5) | 0.109 (4)* | 0.50 |
O63C | 0.1140 (11) | 0.0920 (5) | 0.3882 (4) | 0.086 (3)* | 0.50 |
C93A | −0.0185 (13) | 0.0808 (9) | 0.3857 (5) | 0.161 (7) | |
H93A | −0.054 (6) | 0.091 (3) | 0.418 (2) | 0.054 (15)* | |
O53A | 0.2786 (3) | 0.19961 (12) | 0.37919 (11) | 0.0525 (6) | |
O43A | 0.3456 (4) | 0.11848 (12) | 0.47898 (10) | 0.0601 (8) | |
C14A | 0.3222 (10) | 0.1265 (2) | 0.52405 (17) | 0.094 (3) | |
H14A | 0.358 (6) | 0.158 (3) | 0.535 (2) | 0.051 (14)* | |
C24A | 0.3819 (10) | 0.0852 (3) | 0.55376 (17) | 0.097 (3) | |
O24A | 0.4791 (8) | 0.0925 (3) | 0.5516 (2) | 0.0576 (14)* | 0.50 |
C74A | 0.5533 (17) | 0.0931 (7) | 0.5913 (6) | 0.085 (3)* | 0.50 |
O24C | 0.5317 (6) | 0.0785 (3) | 0.5441 (2) | 0.0511 (12)* | 0.50 |
C74C | 0.6124 (11) | 0.0789 (5) | 0.5840 (4) | 0.064 (2)* | 0.50 |
H74C | 0.672 (12) | 0.051 (6) | 0.574 (5) | 0.05 (3)* | 0.50 |
C34A | 0.3315 (7) | 0.0309 (2) | 0.54682 (13) | 0.0667 (14) | |
H34A | 0.362 (6) | 0.014 (3) | 0.522 (2) | 0.054 (15)* | |
O34A | 0.3664 (6) | 0.0001 (2) | 0.58231 (16) | 0.0613 (11)* | 0.81 |
C84A | 0.4166 (7) | −0.0501 (3) | 0.5688 (3) | 0.0589 (15)* | 0.81 |
H84A | 0.437 (4) | −0.0720 (19) | 0.5838 (16) | 0.017 (9)* | 0.81 |
O34C | 0.4096 (12) | −0.0067 (4) | 0.5812 (3) | 0.0233 (17)* | 0.19 |
C84C | 0.437 (3) | −0.0610 (14) | 0.5592 (11) | 0.060 (6)* | 0.19 |
C44A | 0.1910 (6) | 0.03214 (18) | 0.54758 (15) | 0.0649 (13) | |
H44A | 0.188 (7) | 0.039 (3) | 0.587 (3) | 0.07 (2)* | |
C54A | 0.1362 (8) | 0.0764 (2) | 0.5184 (2) | 0.082 (2) | |
H54A | 0.152 (3) | 0.0657 (14) | 0.4847 (11) | 0.015 (7)* | |
C64A | −0.0177 (8) | 0.0816 (3) | 0.5176 (3) | 0.0620 (15)* | 0.71 |
O64A | −0.0647 (6) | 0.0778 (3) | 0.5590 (2) | 0.0727 (14)* | 0.71 |
C94A | −0.0552 (9) | 0.1254 (4) | 0.5856 (3) | 0.0731 (19)* | 0.71 |
C64C | 0.0312 (12) | 0.0891 (4) | 0.5302 (4) | 0.0365 (19)* | 0.29 |
O64C | −0.0018 (10) | 0.0872 (4) | 0.5746 (3) | 0.0464 (18)* | 0.29 |
C94C | −0.1397 (16) | 0.0858 (7) | 0.5776 (6) | 0.056 (3)* | 0.29 |
O54A | 0.1927 (7) | 0.12577 (15) | 0.52994 (16) | 0.103 (2) | |
O44A | 0.1512 (3) | −0.01836 (13) | 0.53284 (10) | 0.0542 (7) | |
C15A | 0.0416 (4) | −0.0385 (2) | 0.54767 (13) | 0.0540 (9) | |
H15A | 0.002 (4) | −0.0164 (18) | 0.5762 (14) | 0.028 (9)* | |
C25A | 0.0549 (4) | −0.09573 (18) | 0.55982 (12) | 0.0483 (8) | |
H25A | −0.027 (4) | −0.1028 (15) | 0.5696 (12) | 0.019 (7)* | |
O25A | 0.1444 (4) | −0.09915 (19) | 0.59400 (13) | 0.0498 (8)* | 0.85 |
C75A | 0.1073 (6) | −0.1338 (2) | 0.62860 (19) | 0.0577 (11)* | 0.85 |
H75A | 0.031 (6) | −0.125 (3) | 0.636 (2) | 0.041 (14)* | 0.85 |
H75R | 0.198 (7) | −0.137 (3) | 0.650 (3) | 0.055 (18)* | 0.85 |
O25C | 0.1677 (13) | −0.1142 (6) | 0.5889 (4) | 0.024 (2)* | 0.15 |
C75C | 0.1412 (18) | −0.1072 (7) | 0.6333 (6) | 0.029 (3)* | 0.15 |
C35A | 0.0856 (4) | −0.12749 (17) | 0.51804 (12) | 0.0462 (7) | |
H35A | 0.178 (7) | −0.124 (3) | 0.517 (2) | 0.067 (18)* | |
O35A | 0.0789 (3) | −0.18105 (14) | 0.52978 (10) | 0.0530 (6) | |
C85A | 0.1730 (6) | −0.2135 (2) | 0.51432 (18) | 0.0645 (12) | |
H85A | 0.231 (11) | −0.247 (5) | 0.550 (4) | 0.11 (4)* | |
C45A | −0.0025 (4) | −0.1153 (2) | 0.47816 (12) | 0.0483 (8) | |
C55A | −0.0311 (5) | −0.0567 (2) | 0.47353 (14) | 0.0658 (13) | |
C65A | −0.1593 (8) | −0.0532 (3) | 0.4449 (2) | 0.0568 (13)* | 0.74 |
H65R | −0.127 (6) | −0.059 (3) | 0.418 (2) | 0.031 (14)* | 0.74 |
O65A | −0.2020 (5) | −0.0008 (2) | 0.44426 (18) | 0.0643 (11)* | 0.74 |
C95A | −0.2925 (8) | 0.0108 (3) | 0.4753 (3) | 0.0706 (17)* | 0.74 |
H95R | −0.239 (5) | 0.013 (2) | 0.5073 (17) | 0.022 (10)* | 0.74 |
C65C | −0.1131 (12) | −0.0349 (5) | 0.4397 (4) | 0.037 (2)* | 0.26 |
O65C | −0.2213 (16) | −0.0562 (5) | 0.4475 (4) | 0.033 (2)* | 0.16 |
C95C | −0.2939 (15) | −0.0283 (6) | 0.4765 (5) | 0.028 (3)* | 0.16 |
O65E | −0.104 (3) | 0.0196 (12) | 0.4371 (10) | 0.047 (5)* | 0.10 |
C95E | −0.214 (4) | 0.0393 (17) | 0.4111 (15) | 0.051 (8)* | 0.10 |
O55A | −0.0581 (4) | −0.03585 (18) | 0.51567 (11) | 0.0665 (10) | |
O45A | 0.0602 (3) | −0.13673 (14) | 0.44174 (9) | 0.0476 (6) | |
C16A | −0.0068 (4) | −0.14599 (18) | 0.40145 (12) | 0.0477 (8) | |
H16A | −0.128 (9) | −0.149 (4) | 0.396 (3) | 0.09 (2)* | |
C26A | 0.0242 (4) | −0.20092 (17) | 0.38460 (11) | 0.0462 (7) | |
H26A | −0.027 (5) | −0.212 (2) | 0.3564 (18) | 0.040 (11)* | |
O26A | 0.0041 (4) | −0.23924 (16) | 0.41770 (11) | 0.0610 (8) | |
C76A | −0.1134 (14) | −0.2596 (6) | 0.4130 (5) | 0.113 (4)* | 0.85 |
C76C | −0.097 (3) | −0.2476 (11) | 0.4331 (10) | 0.047 (5)* | 0.15 |
C36A | 0.1565 (3) | −0.20377 (14) | 0.37210 (11) | 0.0406 (6) | |
H36A | 0.209 (4) | −0.1999 (17) | 0.4018 (13) | 0.024 (8)* | |
O36A | 0.1773 (3) | −0.25432 (11) | 0.35318 (8) | 0.0431 (5) | |
C86A | 0.2703 (5) | −0.28327 (18) | 0.37644 (14) | 0.0533 (9) | |
H86A | 0.364 (4) | −0.2655 (19) | 0.3798 (15) | 0.034 (10)* | |
C46A | 0.1849 (3) | −0.15982 (14) | 0.33939 (11) | 0.0385 (6) | |
H46A | 0.148 (4) | −0.1659 (17) | 0.3088 (13) | 0.026 (9)* | |
C56A | 0.1504 (4) | −0.10768 (16) | 0.36084 (13) | 0.0457 (7) | |
H56A | 0.187 (4) | −0.1071 (19) | 0.3930 (15) | 0.034 (10)* | |
C66A | 0.1774 (5) | −0.0589 (2) | 0.33450 (19) | 0.0631 (11) | |
H66A | 0.266 (6) | −0.047 (3) | 0.316 (2) | 0.053 (14)* | |
H66C | 0.138 (4) | −0.0197 (17) | 0.3493 (13) | 0.020 (8)* | |
O66A | 0.1311 (6) | −0.0562 (3) | 0.2947 (2) | 0.0578 (13)* | 0.65 |
C96A | 0.1606 (10) | −0.0095 (4) | 0.2736 (3) | 0.0694 (19)* | 0.65 |
H96A | 0.096 (6) | 0.020 (3) | 0.272 (2) | 0.023 (12)* | 0.65 |
O66C | 0.1018 (11) | −0.0693 (5) | 0.2887 (3) | 0.052 (2)* | 0.35 |
C96C | 0.1185 (14) | −0.0211 (6) | 0.2628 (5) | 0.053 (2)* | 0.35 |
O56A | 0.0216 (3) | −0.10880 (13) | 0.36866 (9) | 0.0471 (6) | |
O46A | 0.3122 (2) | −0.15867 (10) | 0.33150 (8) | 0.0380 (4) | |
C17A | 0.3431 (3) | −0.19098 (12) | 0.29546 (11) | 0.0386 (6) | |
H17A | 0.319 (6) | −0.229 (3) | 0.297 (2) | 0.064 (17)* | |
C27A | 0.4799 (3) | −0.19815 (13) | 0.29626 (10) | 0.0387 (6) | |
H27A | 0.518 (5) | −0.225 (2) | 0.2756 (18) | 0.042 (12)* | |
O27A | 0.5230 (3) | −0.21672 (11) | 0.33918 (8) | 0.0433 (5) | |
C77A | 0.5939 (6) | −0.2635 (2) | 0.33615 (19) | 0.0546 (10)* | 0.82 |
C77C | 0.644 (3) | −0.2408 (11) | 0.3462 (9) | 0.059 (5)* | 0.18 |
C37A | 0.5460 (3) | −0.14698 (13) | 0.28465 (11) | 0.0378 (6) | |
H37A | 0.527 (5) | −0.115 (2) | 0.3082 (17) | 0.040 (11)* | |
O37A | 0.6721 (2) | −0.15829 (10) | 0.28029 (8) | 0.0407 (5) | |
C87A | 0.7500 (4) | −0.12578 (18) | 0.30677 (14) | 0.0506 (8) | |
H87A | 0.744 (7) | −0.096 (3) | 0.293 (3) | 0.069 (19)* | |
H87C | 0.731 (7) | −0.107 (3) | 0.346 (2) | 0.067 (19)* | |
H87K | 0.850 (4) | −0.1313 (19) | 0.2980 (15) | 0.034 (10)* | |
C47A | 0.4906 (3) | −0.12485 (12) | 0.24101 (10) | 0.0360 (6) | |
H47A | 0.484 (5) | −0.147 (2) | 0.2176 (19) | 0.045 (12)* | |
C57A | 0.3520 (3) | −0.11986 (13) | 0.24385 (11) | 0.0384 (6) | |
H57A | 0.321 (4) | −0.0935 (19) | 0.2631 (15) | 0.032 (10)* | |
C67A | 0.2855 (4) | −0.10110 (15) | 0.20159 (12) | 0.0429 (7) | |
H67A | 0.303 (7) | −0.065 (4) | 0.195 (3) | 0.075 (19)* | |
H67C | 0.193 (6) | −0.096 (3) | 0.203 (2) | 0.055 (14)* | |
O67A | 0.3254 (3) | −0.12974 (11) | 0.16453 (9) | 0.0451 (5) | |
C97A | 0.2743 (4) | −0.10771 (18) | 0.12436 (13) | 0.0522 (9) | |
H97A | 0.295 (5) | −0.072 (3) | 0.1186 (19) | 0.048 (13)* | |
H97C | 0.291 (5) | −0.133 (3) | 0.1008 (19) | 0.049 (13)* | |
H97K | 0.176 (7) | −0.095 (3) | 0.127 (2) | 0.059 (17)* | |
O57A | 0.3008 (2) | −0.17011 (10) | 0.25410 (8) | 0.0397 (5) | |
O47A | 0.5458 (2) | −0.07495 (9) | 0.23473 (8) | 0.0393 (5) | |
C1A | 0.4297 (4) | −0.09879 (14) | 0.43505 (11) | 0.0420 (7) | |
C2A | 0.5217 (4) | −0.09649 (14) | 0.40475 (12) | 0.0447 (7) | |
C3A | 0.5466 (4) | −0.04867 (16) | 0.38407 (12) | 0.0485 (8) | |
C4A | 0.4799 (4) | −0.00512 (16) | 0.39359 (12) | 0.0483 (8) | |
C5A | 0.3873 (4) | −0.00640 (15) | 0.42319 (13) | 0.0491 (8) | |
H5A | 0.351 (5) | 0.029 (2) | 0.4333 (17) | 0.041 (11)* | |
C6A | 0.3620 (4) | −0.05391 (16) | 0.44404 (12) | 0.0453 (7) | |
H6A | 0.291 (5) | −0.056 (2) | 0.4679 (16) | 0.036 (10)* | |
Cl4A | 0.51378 (14) | 0.05521 (4) | 0.36859 (4) | 0.0647 (3) | |
OA | 0.3957 (3) | −0.14339 (11) | 0.45628 (10) | 0.0487 (6) | |
C7A | 0.4748 (4) | −0.18685 (16) | 0.45498 (15) | 0.0511 (8) | |
H7A | 0.450 (5) | −0.218 (2) | 0.4633 (17) | 0.040 (11)* | |
H7C | 0.463 (6) | −0.180 (3) | 0.422 (2) | 0.054 (14)* | |
CA | 0.5909 (5) | −0.1775 (2) | 0.4859 (2) | 0.0700 (14) | |
O1A | 0.6722 (4) | −0.21400 (19) | 0.48042 (19) | 0.0780 (11) | |
O2A | 0.5858 (7) | −0.1420 (3) | 0.5147 (2) | 0.0649 (15)* | 0.67 |
O2C | 0.6235 (12) | −0.1420 (4) | 0.5064 (4) | 0.051 (2)* | 0.33 |
C11B | 0.5248 (3) | 0.39112 (13) | 0.98593 (10) | 0.0370 (6) | |
H11B | 0.576 (4) | 0.4085 (17) | 0.9573 (14) | 0.027 (9)* | |
C21B | 0.4623 (3) | 0.33835 (14) | 0.97550 (10) | 0.0396 (6) | |
H21B | 0.520 (4) | 0.3116 (15) | 0.9676 (12) | 0.021 (8)* | |
O21B | 0.3640 (4) | 0.33971 (15) | 0.94262 (11) | 0.0364 (6)* | 0.74 |
C71B | 0.4071 (5) | 0.3477 (2) | 0.90032 (18) | 0.0476 (10)* | 0.74 |
H71B | 0.316 (6) | 0.345 (2) | 0.877 (2) | 0.030 (12)* | 0.74 |
O21D | 0.3962 (9) | 0.3521 (4) | 0.9350 (3) | 0.0327 (16)* | 0.26 |
C71D | 0.4053 (11) | 0.3183 (5) | 0.8999 (4) | 0.034 (2)* | 0.26 |
C31B | 0.4012 (3) | 0.31775 (12) | 1.01650 (11) | 0.0372 (6) | |
H31B | 0.336 (3) | 0.3414 (13) | 1.0222 (11) | 0.012 (6)* | |
O31B | 0.3581 (3) | 0.26545 (10) | 1.00847 (10) | 0.0445 (5) | |
C81B | 0.2301 (4) | 0.26174 (19) | 1.00322 (15) | 0.0518 (8) | |
H81B | 0.204 (11) | 0.220 (5) | 0.992 (4) | 0.11 (3)* | |
H81D | 0.205 (7) | 0.281 (3) | 0.975 (2) | 0.066 (17)* | |
C41B | 0.4904 (3) | 0.31677 (12) | 1.05679 (11) | 0.0361 (6) | |
H41B | 0.550 (6) | 0.289 (3) | 1.057 (2) | 0.052 (14)* | |
C51B | 0.5562 (3) | 0.36949 (12) | 1.06282 (10) | 0.0353 (5) | |
H51B | 0.491 (4) | 0.4023 (17) | 1.0702 (14) | 0.028 (9)* | |
C61B | 0.6584 (4) | 0.36831 (14) | 1.09907 (12) | 0.0424 (7) | |
H61B | 0.689 (5) | 0.401 (3) | 1.101 (2) | 0.050 (13)* | |
H61D | 0.627 (5) | 0.354 (2) | 1.1279 (16) | 0.036 (10)* | |
O61B | 0.7488 (3) | 0.33166 (12) | 1.08810 (10) | 0.0481 (6) | |
C91B | 0.8638 (5) | 0.3539 (2) | 1.08288 (17) | 0.0592 (10) | |
H91B | 0.913 (4) | 0.3237 (18) | 1.0748 (14) | 0.027 (9)* | |
H91D | 0.895 (4) | 0.360 (2) | 1.1157 (16) | 0.031 (10)* | |
O51B | 0.6096 (2) | 0.38488 (10) | 1.02254 (8) | 0.0384 (4) | |
O41B | 0.4184 (2) | 0.30635 (9) | 1.09426 (8) | 0.0366 (4) | |
C12B | 0.4550 (3) | 0.26607 (13) | 1.12443 (11) | 0.0390 (6) | |
H12B | 0.511 (4) | 0.2444 (18) | 1.1114 (14) | 0.027 (9)* | |
C22B | 0.3469 (4) | 0.22999 (13) | 1.13223 (12) | 0.0407 (6) | |
H22B | 0.380 (4) | 0.198 (2) | 1.1565 (15) | 0.034 (10)* | |
O22B | 0.2975 (3) | 0.20496 (10) | 1.09384 (9) | 0.0440 (5) | |
C72B | 0.3756 (4) | 0.16652 (15) | 1.07625 (13) | 0.0483 (8) | |
H72B | 0.332 (7) | 0.146 (3) | 1.044 (2) | 0.067 (18)* | |
H72D | 0.445 (5) | 0.188 (2) | 1.0617 (18) | 0.044 (12)* | |
C32B | 0.2451 (3) | 0.26309 (13) | 1.15127 (11) | 0.0386 (6) | |
H32B | 0.204 (5) | 0.283 (2) | 1.1314 (18) | 0.041 (11)* | |
O32B | 0.1459 (3) | 0.23002 (11) | 1.16342 (9) | 0.0451 (5) | |
C82B | 0.0489 (4) | 0.2289 (2) | 1.13067 (14) | 0.0534 (9) | |
H82B | 0.072 (4) | 0.2196 (19) | 1.0991 (15) | 0.030 (10)* | |
H82D | 0.002 (4) | 0.2655 (18) | 1.1306 (14) | 0.031 (9)* | |
C42B | 0.2920 (3) | 0.29158 (14) | 1.19317 (11) | 0.0397 (6) | |
H42B | 0.290 (5) | 0.270 (2) | 1.2196 (18) | 0.045 (12)* | |
C52B | 0.4123 (3) | 0.31993 (14) | 1.18679 (11) | 0.0395 (6) | |
H52B | 0.388 (6) | 0.355 (3) | 1.166 (2) | 0.052 (14)* | |
C62B | 0.4733 (4) | 0.33586 (15) | 1.23097 (12) | 0.0435 (7) | |
H62B | 0.509 (5) | 0.304 (2) | 1.2433 (17) | 0.038 (11)* | |
H62D | 0.401 (5) | 0.347 (2) | 1.2533 (19) | 0.049 (13)* | |
O62B | 0.5638 (3) | 0.37379 (14) | 1.22496 (10) | 0.0521 (6) | |
C92B | 0.6229 (5) | 0.3871 (3) | 1.26598 (17) | 0.0670 (14) | |
H92B | 0.581 (6) | 0.401 (2) | 1.283 (2) | 0.045 (13)* | |
H92D | 0.665 (5) | 0.414 (2) | 1.2577 (18) | 0.041 (12)* | |
H92N | 0.643 (6) | 0.348 (3) | 1.282 (2) | 0.053 (15)* | |
O52B | 0.4991 (2) | 0.28655 (11) | 1.16573 (8) | 0.0405 (5) | |
O42B | 0.2040 (2) | 0.33109 (9) | 1.20349 (8) | 0.0378 (4) | |
C13B | 0.1355 (3) | 0.32178 (13) | 1.24080 (11) | 0.0398 (6) | |
H13B | 0.144 (4) | 0.2845 (19) | 1.2455 (15) | 0.030 (9)* | |
C23B | 0.0061 (4) | 0.34407 (14) | 1.23234 (12) | 0.0414 (6) | |
H23B | −0.041 (4) | 0.3288 (19) | 1.2623 (15) | 0.034 (10)* | |
O23B | −0.0474 (3) | 0.31984 (12) | 1.19408 (9) | 0.0443 (5) | |
C73B | −0.1742 (4) | 0.30796 (18) | 1.19789 (15) | 0.0511 (8) | |
H73B | −0.219 (4) | 0.3391 (19) | 1.1911 (15) | 0.031 (9)* | |
H73D | −0.167 (6) | 0.286 (3) | 1.166 (2) | 0.052 (14)* | |
H73N | −0.210 (13) | 0.290 (7) | 1.227 (5) | 0.15 (5)* | |
C33B | 0.0103 (3) | 0.40349 (14) | 1.22858 (11) | 0.0391 (6) | |
H33B | 0.048 (4) | 0.4111 (19) | 1.2010 (16) | 0.033 (10)* | |
O33B | −0.1131 (7) | 0.4205 (3) | 1.2274 (3) | 0.048 (2)* | 0.64 |
C83B | −0.1387 (10) | 0.4610 (4) | 1.1949 (3) | 0.051 (3)* | 0.64 |
O33D | −0.1090 (9) | 0.4238 (4) | 1.2200 (4) | 0.032 (2)* | 0.36 |
C83D | −0.1195 (14) | 0.4670 (5) | 1.1894 (4) | 0.040 (3)* | 0.36 |
C43B | 0.0748 (3) | 0.42568 (13) | 1.27059 (11) | 0.0370 (6) | |
H43B | 0.043 (5) | 0.417 (2) | 1.2904 (19) | 0.039 (11)* | |
C53B | 0.2018 (3) | 0.40173 (14) | 1.27697 (11) | 0.0396 (6) | |
H53B | 0.248 (3) | 0.4163 (14) | 1.2501 (12) | 0.016 (7)* | |
C63B | 0.2733 (3) | 0.41871 (17) | 1.31892 (12) | 0.0449 (7) | |
H63B | 0.291 (4) | 0.451 (2) | 1.3197 (14) | 0.029 (9)* | |
H63D | 0.357 (7) | 0.396 (3) | 1.322 (3) | 0.070 (19)* | |
O63B | 0.2029 (6) | 0.4031 (3) | 1.3572 (2) | 0.0341 (15)* | 0.61 |
C93B | 0.2705 (8) | 0.4294 (5) | 1.3958 (3) | 0.0530 (17)* | 0.61 |
O63D | 0.2034 (5) | 0.4165 (3) | 1.3557 (2) | 0.0282 (15)* | 0.39 |
C93D | 0.2729 (8) | 0.4120 (5) | 1.3979 (3) | 0.0375 (18)* | 0.39 |
O53B | 0.1909 (3) | 0.34501 (10) | 1.28002 (8) | 0.0407 (5) | |
O43B | 0.0796 (3) | 0.48155 (10) | 1.26564 (7) | 0.0395 (5) | |
C14B | 0.0769 (4) | 0.51092 (14) | 1.30513 (11) | 0.0418 (7) | |
H14B | 0.081 (3) | 0.4924 (15) | 1.3289 (13) | 0.018 (7)* | |
C24B | −0.0340 (4) | 0.54838 (16) | 1.30297 (12) | 0.0461 (7) | |
O24B | −0.1437 (3) | 0.52055 (13) | 1.29216 (11) | 0.0528 (6) | |
C74B | −0.2005 (7) | 0.5007 (3) | 1.3286 (2) | 0.0607 (12)* | 0.80 |
H74B | −0.279 (5) | 0.483 (2) | 1.3273 (17) | 0.025 (10)* | 0.80 |
H74L | −0.139 (8) | 0.483 (3) | 1.344 (3) | 0.052 (19)* | 0.80 |
C74D | −0.249 (3) | 0.5312 (13) | 1.3164 (11) | 0.072 (6)* | 0.20 |
C34B | −0.0194 (4) | 0.59150 (15) | 1.26872 (12) | 0.0436 (7) | |
H34B | −0.047 (8) | 0.580 (4) | 1.232 (3) | 0.08 (2)* | |
O34B | −0.1113 (3) | 0.62935 (14) | 1.27463 (13) | 0.0582 (7) | |
C84B | −0.1955 (6) | 0.6350 (3) | 1.2390 (3) | 0.0770 (18) | |
H84B | −0.172 (5) | 0.630 (2) | 1.2132 (19) | 0.027 (10)* | |
H84D | −0.225 (6) | 0.597 (3) | 1.231 (2) | 0.054 (15)* | |
H84N | −0.173 (7) | 0.658 (4) | 1.207 (3) | 0.07 (2)* | |
C44B | 0.1046 (4) | 0.61806 (14) | 1.27317 (11) | 0.0422 (7) | |
H44B | 0.094 (4) | 0.6385 (19) | 1.3053 (15) | 0.033 (10)* | |
C54B | 0.2056 (4) | 0.57579 (14) | 1.27508 (11) | 0.0417 (7) | |
H54B | 0.202 (7) | 0.557 (3) | 1.246 (3) | 0.07 (2)* | |
C64B | 0.3337 (4) | 0.59591 (17) | 1.28244 (16) | 0.0530 (9) | |
H64B | 0.301 (11) | 0.629 (5) | 1.270 (4) | 0.12 (3)* | |
O64B | 0.4119 (4) | 0.55605 (18) | 1.27163 (14) | 0.0632 (9)* | 0.88 |
C94B | 0.5335 (8) | 0.5688 (3) | 1.2816 (3) | 0.0743 (15)* | 0.88 |
H94B | 0.558 (4) | 0.5763 (18) | 1.3137 (14) | 0.021 (8)* | 0.88 |
H94L | 0.554 (7) | 0.585 (3) | 1.262 (3) | 0.064 (18)* | 0.88 |
O64D | 0.363 (2) | 0.6248 (9) | 1.3115 (7) | 0.040 (4)* | 0.12 |
C94D | 0.482 (3) | 0.6493 (13) | 1.3125 (11) | 0.045 (6)* | 0.12 |
O54B | 0.1837 (3) | 0.54121 (11) | 1.31147 (8) | 0.0447 (5) | |
O44B | 0.1110 (2) | 0.65155 (10) | 1.23505 (7) | 0.0390 (5) | |
C15B | 0.1583 (3) | 0.70221 (13) | 1.24300 (11) | 0.0389 (6) | |
H15B | 0.159 (4) | 0.7174 (15) | 1.2750 (12) | 0.020 (7)* | |
C25B | 0.0840 (3) | 0.74311 (13) | 1.21519 (11) | 0.0375 (6) | |
H25B | 0.113 (10) | 0.771 (5) | 1.226 (4) | 0.10 (3)* | |
O25B | −0.0425 (3) | 0.74103 (11) | 1.22203 (9) | 0.0429 (5) | |
C75B | −0.0733 (4) | 0.76093 (18) | 1.26348 (13) | 0.0498 (8) | |
H75B | −0.152 (5) | 0.773 (2) | 1.2600 (18) | 0.044 (12)* | |
H75D | −0.058 (6) | 0.737 (3) | 1.292 (2) | 0.058 (15)* | |
C35B | 0.0994 (3) | 0.73514 (12) | 1.16542 (10) | 0.0364 (6) | |
H35B | 0.047 (4) | 0.7006 (18) | 1.1595 (14) | 0.028 (9)* | |
O35B | 0.0495 (2) | 0.77864 (10) | 1.14131 (8) | 0.0415 (5) | |
C85B | −0.0704 (4) | 0.7705 (2) | 1.12245 (14) | 0.0528 (9) | |
H85B | −0.085 (5) | 0.746 (2) | 1.1027 (19) | 0.042 (12)* | |
H85D | −0.117 (5) | 0.805 (2) | 1.1167 (17) | 0.039 (11)* | |
H85N | −0.114 (5) | 0.755 (2) | 1.1497 (16) | 0.035 (10)* | |
C45B | 0.2326 (3) | 0.73019 (12) | 1.15483 (10) | 0.0360 (6) | |
H45B | 0.285 (3) | 0.7663 (14) | 1.1601 (11) | 0.016 (7)* | |
C55B | 0.3037 (3) | 0.69306 (13) | 1.18669 (11) | 0.0383 (6) | |
H55B | 0.293 (5) | 0.664 (3) | 1.1754 (19) | 0.045 (12)* | |
C65B | 0.4402 (4) | 0.69320 (16) | 1.18200 (12) | 0.0443 (7) | |
H65B | 0.501 (6) | 0.667 (3) | 1.205 (2) | 0.049 (13)* | |
O65B | 0.4866 (3) | 0.74449 (12) | 1.18886 (9) | 0.0467 (5) | |
C95B | 0.6139 (5) | 0.7461 (2) | 1.1853 (2) | 0.0637 (11) | |
O55B | 0.2833 (2) | 0.70632 (10) | 1.23240 (8) | 0.0393 (5) | |
O45B | 0.2349 (2) | 0.70860 (9) | 1.11070 (7) | 0.0357 (4) | |
C16B | 0.2955 (3) | 0.73661 (12) | 1.07840 (11) | 0.0520 (6) | |
H16B | 0.305 (3) | 0.7737 (14) | 1.0876 (11) | 0.012 (6)* | |
C26B | 0.2195 (3) | 0.73372 (13) | 1.03386 (11) | 0.0400 (6) | |
H26B | 0.279 (4) | 0.7591 (17) | 1.0187 (14) | 0.025 (8)* | |
O26B | 0.1008 (3) | 0.75497 (10) | 1.03573 (9) | 0.0431 (5) | |
C76B | 0.0949 (7) | 0.8103 (2) | 1.03822 (18) | 0.0407 (14)* | 0.78 |
H76B | 0.150 (7) | 0.822 (3) | 1.061 (3) | 0.058 (19)* | 0.78 |
H76L | 0.000 (6) | 0.825 (3) | 1.029 (2) | 0.039 (14)* | 0.78 |
H76G | 0.154 (4) | 0.8271 (19) | 1.0118 (16) | 0.017 (9)* | 0.78 |
C76D | 0.126 (3) | 0.8127 (8) | 1.0331 (8) | 0.044 (5)* | 0.22 |
C36B | 0.2074 (3) | 0.67646 (13) | 1.01949 (10) | 0.0362 (6) | |
H36B | 0.170 (3) | 0.6579 (14) | 1.0432 (12) | 0.016 (7)* | |
O36B | 0.1372 (2) | 0.67243 (10) | 0.97842 (8) | 0.0381 (4) | |
C86B | 0.0182 (4) | 0.65196 (17) | 0.98385 (13) | 0.0460 (7) | |
H86B | 0.025 (5) | 0.616 (2) | 0.9986 (18) | 0.040 (11)* | |
H86D | −0.023 (5) | 0.660 (2) | 0.9535 (18) | 0.044 (12)* | |
H86N | −0.048 (6) | 0.667 (3) | 1.006 (2) | 0.056 (16)* | |
C46B | 0.3357 (3) | 0.65479 (12) | 1.01334 (10) | 0.0356 (5) | |
H46B | 0.383 (3) | 0.6752 (15) | 0.9918 (12) | 0.019 (7)* | |
C56B | 0.4137 (3) | 0.66161 (13) | 1.05723 (11) | 0.0379 (6) | |
H56B | 0.392 (5) | 0.644 (2) | 1.086 (2) | 0.049 (13)* | |
C66B | 0.5463 (3) | 0.64967 (14) | 1.05069 (12) | 0.0417 (6) | |
H66B | 0.546 (6) | 0.608 (3) | 1.039 (2) | 0.055 (15)* | |
H66D | 0.584 (5) | 0.672 (2) | 1.0249 (19) | 0.044 (13)* | |
O66B | 0.6098 (3) | 0.64342 (13) | 1.09319 (10) | 0.0504 (6) | |
C96B | 0.7375 (6) | 0.6404 (4) | 1.0908 (2) | 0.0581 (14)* | 0.78 |
H96B | 0.769 (6) | 0.626 (2) | 1.069 (2) | 0.035 (13)* | 0.78 |
C96D | 0.7344 (15) | 0.6601 (8) | 1.0891 (5) | 0.038 (3)* | 0.22 |
O56B | 0.4119 (2) | 0.71562 (10) | 1.07162 (8) | 0.0383 (4) | |
O46B | 0.3268 (2) | 0.60035 (9) | 1.00206 (7) | 0.0346 (4) | |
C17B | 0.3685 (3) | 0.58645 (12) | 0.96025 (10) | 0.0336 (5) | |
H17B | 0.369 (5) | 0.616 (2) | 0.9361 (19) | 0.046 (13)* | |
C27B | 0.2862 (3) | 0.54397 (12) | 0.93826 (10) | 0.0343 (5) | |
H27B | 0.313 (4) | 0.5416 (19) | 0.9123 (17) | 0.032 (10)* | |
O27B | 0.1618 (2) | 0.55820 (10) | 0.93576 (9) | 0.0407 (5) | |
C77B | 0.1289 (4) | 0.58666 (16) | 0.89654 (14) | 0.0508 (9) | |
H77B | 0.136 (5) | 0.568 (2) | 0.8654 (18) | 0.043 (12)* | |
H77D | 0.021 (3) | 0.5899 (14) | 0.8969 (12) | 0.017 (7)* | |
H77N | 0.176 (5) | 0.621 (2) | 0.8940 (18) | 0.042 (12)* | |
C37B | 0.2982 (3) | 0.49082 (12) | 0.96160 (10) | 0.0348 (5) | |
H37B | 0.244 (4) | 0.4860 (19) | 0.9925 (15) | 0.033 (10)* | |
O37B | 0.2361 (2) | 0.45286 (10) | 0.93397 (9) | 0.0412 (5) | |
C87B | 0.1423 (4) | 0.42578 (17) | 0.9551 (2) | 0.0573 (10) | |
H87B | 0.102 (4) | 0.452 (2) | 0.9624 (14) | 0.029 (9)* | |
C47B | 0.4316 (3) | 0.47562 (12) | 0.96813 (10) | 0.0332 (5) | |
H47B | 0.457 (4) | 0.4624 (17) | 0.9417 (14) | 0.027 (9)* | |
C57B | 0.5042 (3) | 0.52107 (12) | 0.99042 (9) | 0.0340 (5) | |
H57B | 0.474 (6) | 0.534 (2) | 1.0209 (19) | 0.050 (13)* | |
C67B | 0.6394 (3) | 0.51034 (14) | 0.99704 (12) | 0.0399 (6) | |
H67B | 0.679 (5) | 0.541 (2) | 1.0124 (16) | 0.035 (11)* | |
H67D | 0.661 (6) | 0.481 (3) | 1.017 (2) | 0.045 (14)* | |
O67B | 0.6890 (2) | 0.49501 (13) | 0.95631 (10) | 0.0476 (6) | |
C97B | 0.8149 (4) | 0.4831 (2) | 0.9620 (2) | 0.0637 (13) | |
H97B | 0.842 (7) | 0.505 (3) | 0.975 (2) | 0.061 (18)* | |
O57B | 0.4903 (2) | 0.56739 (9) | 0.96374 (7) | 0.0335 (4) | |
O47B | 0.4364 (2) | 0.42938 (9) | 0.99539 (7) | 0.0348 (4) | |
C1B | 0.3002 (5) | 0.4729 (2) | 1.1334 (2) | 0.0642 (11) | |
C2B | 0.2566 (6) | 0.5218 (3) | 1.1457 (2) | 0.0728 (13) | |
C3B | 0.1423 (8) | 0.5364 (3) | 1.1283 (4) | 0.092 (2) | |
H3B | 0.119 (6) | 0.576 (3) | 1.144 (2) | 0.051 (14)* | |
C4B | 0.0736 (8) | 0.5034 (5) | 1.0998 (3) | 0.101 (3) | |
C5B | 0.1176 (6) | 0.4540 (4) | 1.0895 (2) | 0.089 (2) | |
C6B | 0.2289 (6) | 0.4378 (4) | 1.1079 (3) | 0.0827 (18) | |
Cl4B | −0.0700 (3) | 0.5240 (2) | 1.07981 (16) | 0.1684 (18) | |
OB | 0.4096 (4) | 0.45258 (16) | 1.14817 (18) | 0.0748 (11) | |
C7B | 0.4887 (5) | 0.4856 (2) | 1.17198 (18) | 0.0617 (11) | |
H7B | 0.539 (4) | 0.4526 (18) | 1.1669 (14) | 0.026 (9)* | |
CB | 0.5369 (6) | 0.5282 (3) | 1.1416 (3) | 0.0766 (15) | |
O1B | 0.5485 (8) | 0.5214 (5) | 1.1028 (2) | 0.143 (4) | |
O2B | 0.5585 (6) | 0.5738 (2) | 1.15630 (19) | 0.0704 (12)* | 0.75 |
O2D | 0.6103 (13) | 0.5603 (5) | 1.1811 (4) | 0.054 (2)* | 0.25 |
W1 | 0.1297 (5) | 0.2893 (2) | 0.3638 (2) | 0.0802 (13) | 0.91 |
W2 | 0.1523 (5) | 0.2831 (3) | 0.4574 (2) | 0.107 (2) | 0.96 |
W3 | 0.7306 (3) | 0.22031 (12) | 0.08841 (10) | 0.0471 (5) | |
W4 | 0.2460 (12) | 0.1331 (6) | 0.6410 (4) | 0.111 (4) | 0.60 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C11A | 0.058 (2) | 0.0363 (14) | 0.0442 (16) | 0.0100 (13) | 0.0119 (14) | 0.0074 (12) |
C21A | 0.059 (3) | 0.050 (2) | 0.066 (2) | 0.0078 (17) | 0.0189 (18) | 0.0162 (18) |
C31A | 0.050 (2) | 0.0473 (19) | 0.065 (2) | 0.0012 (15) | 0.0022 (16) | 0.0181 (17) |
O31A | 0.051 (2) | 0.073 (2) | 0.118 (4) | −0.0097 (16) | −0.003 (2) | 0.039 (2) |
C81A | 0.064 (4) | 0.092 (5) | 0.144 (7) | −0.023 (3) | −0.046 (4) | 0.040 (5) |
C41A | 0.058 (2) | 0.0386 (15) | 0.0386 (15) | −0.0013 (14) | −0.0001 (13) | 0.0036 (12) |
C51A | 0.055 (2) | 0.0342 (13) | 0.0409 (15) | 0.0057 (12) | −0.0004 (13) | 0.0065 (11) |
C61A | 0.062 (2) | 0.0367 (15) | 0.0499 (18) | 0.0040 (14) | −0.0118 (15) | 0.0062 (13) |
O51A | 0.0699 (18) | 0.0354 (11) | 0.0368 (11) | 0.0063 (11) | 0.0000 (10) | 0.0016 (9) |
O41A | 0.0678 (18) | 0.0371 (11) | 0.0402 (12) | −0.0023 (11) | −0.0084 (11) | 0.0058 (9) |
C12A | 0.061 (2) | 0.0419 (16) | 0.0399 (16) | −0.0040 (14) | −0.0073 (14) | 0.0092 (13) |
C22A | 0.059 (2) | 0.0385 (15) | 0.0450 (16) | −0.0075 (14) | 0.0009 (14) | 0.0025 (13) |
O22A | 0.0560 (17) | 0.0531 (15) | 0.0481 (13) | −0.0058 (12) | 0.0077 (11) | 0.0010 (11) |
C72A | 0.079 (3) | 0.058 (2) | 0.058 (2) | −0.012 (2) | 0.017 (2) | 0.0033 (19) |
C32A | 0.049 (2) | 0.0405 (15) | 0.0460 (16) | −0.0033 (13) | 0.0009 (13) | −0.0002 (13) |
O32A | 0.0602 (19) | 0.0519 (16) | 0.0637 (17) | −0.0125 (13) | 0.0030 (13) | −0.0147 (13) |
C82A | 0.050 (3) | 0.102 (5) | 0.083 (4) | −0.001 (3) | −0.001 (2) | −0.038 (4) |
C42A | 0.051 (2) | 0.0373 (14) | 0.0413 (15) | −0.0043 (12) | −0.0017 (13) | 0.0054 (12) |
C52A | 0.062 (2) | 0.0412 (16) | 0.0408 (16) | −0.0048 (14) | −0.0064 (14) | 0.0103 (13) |
C62A | 0.068 (3) | 0.0489 (19) | 0.054 (2) | −0.0131 (18) | −0.0085 (18) | 0.0141 (16) |
O52A | 0.0662 (18) | 0.0423 (12) | 0.0362 (11) | −0.0009 (11) | −0.0071 (10) | 0.0074 (9) |
O42A | 0.0526 (15) | 0.0375 (11) | 0.0412 (11) | 0.0034 (10) | 0.0030 (9) | 0.0003 (9) |
C13A | 0.056 (2) | 0.0327 (14) | 0.057 (2) | 0.0036 (13) | 0.0109 (15) | 0.0011 (13) |
C23A | 0.070 (3) | 0.0356 (15) | 0.053 (2) | −0.0016 (15) | 0.0123 (17) | −0.0064 (14) |
O23A | 0.073 (2) | 0.0398 (13) | 0.0589 (17) | −0.0050 (12) | 0.0047 (14) | −0.0070 (11) |
C73A | 0.087 (4) | 0.0378 (18) | 0.077 (3) | −0.0085 (19) | 0.013 (2) | −0.0028 (18) |
C33A | 0.072 (3) | 0.0385 (16) | 0.0429 (17) | 0.0037 (16) | 0.0038 (16) | −0.0050 (13) |
O33A | 0.098 (3) | 0.0422 (13) | 0.0493 (15) | −0.0068 (15) | 0.0035 (15) | −0.0099 (11) |
C83A | 0.097 (4) | 0.057 (2) | 0.060 (3) | −0.010 (2) | −0.011 (2) | −0.006 (2) |
C43A | 0.091 (3) | 0.0356 (15) | 0.0439 (18) | −0.0055 (17) | 0.0158 (18) | −0.0059 (13) |
C53A | 0.075 (3) | 0.0371 (16) | 0.055 (2) | −0.0014 (16) | 0.0127 (18) | 0.0055 (15) |
C63A | 0.071 (4) | 0.069 (3) | 0.071 (3) | 0.003 (2) | 0.016 (2) | 0.015 (3) |
C93A | 0.099 (8) | 0.26 (2) | 0.126 (9) | −0.047 (9) | 0.027 (6) | −0.070 (11) |
O53A | 0.0551 (18) | 0.0398 (12) | 0.0635 (17) | 0.0055 (11) | 0.0114 (12) | 0.0099 (11) |
O43A | 0.106 (3) | 0.0364 (12) | 0.0397 (13) | −0.0100 (14) | 0.0167 (14) | −0.0065 (10) |
C14A | 0.196 (9) | 0.047 (2) | 0.039 (2) | −0.025 (3) | 0.021 (3) | −0.0152 (17) |
C24A | 0.179 (8) | 0.068 (3) | 0.043 (2) | −0.062 (4) | 0.005 (3) | −0.010 (2) |
C34A | 0.115 (4) | 0.052 (2) | 0.0335 (16) | −0.024 (2) | 0.004 (2) | −0.0048 (15) |
C44A | 0.107 (4) | 0.047 (2) | 0.0437 (18) | −0.001 (2) | 0.026 (2) | −0.0049 (15) |
C54A | 0.141 (6) | 0.044 (2) | 0.067 (3) | 0.016 (3) | 0.057 (4) | 0.0000 (19) |
O54A | 0.209 (6) | 0.0406 (16) | 0.068 (2) | −0.004 (2) | 0.077 (3) | −0.0101 (15) |
O44A | 0.072 (2) | 0.0472 (14) | 0.0445 (13) | 0.0058 (13) | 0.0124 (12) | −0.0032 (11) |
C15A | 0.061 (2) | 0.064 (2) | 0.0374 (15) | 0.0150 (18) | 0.0019 (14) | −0.0066 (15) |
C25A | 0.047 (2) | 0.060 (2) | 0.0384 (15) | −0.0027 (15) | 0.0020 (13) | 0.0009 (14) |
C35A | 0.0420 (19) | 0.057 (2) | 0.0396 (15) | −0.0040 (14) | −0.0015 (12) | −0.0001 (14) |
O35A | 0.0551 (17) | 0.0559 (15) | 0.0481 (13) | −0.0008 (12) | 0.0027 (11) | 0.0028 (12) |
C85A | 0.076 (3) | 0.060 (2) | 0.058 (2) | 0.015 (2) | −0.002 (2) | −0.0004 (19) |
C45A | 0.0353 (18) | 0.072 (2) | 0.0376 (15) | 0.0060 (15) | −0.0005 (11) | −0.0056 (15) |
C55A | 0.075 (3) | 0.081 (3) | 0.0405 (18) | 0.035 (2) | −0.0100 (17) | −0.0051 (18) |
O55A | 0.069 (2) | 0.081 (2) | 0.0483 (15) | 0.0329 (18) | −0.0093 (13) | −0.0127 (15) |
O45A | 0.0365 (13) | 0.0689 (17) | 0.0370 (11) | 0.0063 (11) | −0.0007 (9) | −0.0082 (11) |
C16A | 0.0406 (19) | 0.062 (2) | 0.0395 (15) | 0.0022 (14) | −0.0047 (12) | −0.0005 (14) |
C26A | 0.046 (2) | 0.060 (2) | 0.0329 (14) | −0.0058 (15) | 0.0013 (12) | 0.0005 (13) |
O26A | 0.068 (2) | 0.0687 (19) | 0.0479 (15) | −0.0118 (15) | 0.0127 (13) | 0.0042 (14) |
C36A | 0.0415 (18) | 0.0422 (15) | 0.0376 (14) | −0.0032 (12) | −0.0019 (11) | −0.0031 (12) |
O36A | 0.0513 (15) | 0.0439 (12) | 0.0333 (10) | −0.0025 (10) | −0.0042 (9) | −0.0011 (9) |
C86A | 0.065 (3) | 0.0487 (18) | 0.0460 (18) | 0.0065 (16) | 0.0003 (16) | 0.0023 (15) |
C46A | 0.0342 (16) | 0.0459 (15) | 0.0353 (13) | 0.0012 (11) | 0.0014 (10) | −0.0013 (11) |
C56A | 0.043 (2) | 0.0474 (17) | 0.0465 (17) | 0.0038 (13) | 0.0007 (13) | −0.0048 (13) |
C66A | 0.067 (3) | 0.054 (2) | 0.071 (3) | 0.0163 (19) | 0.021 (2) | 0.006 (2) |
O56A | 0.0411 (14) | 0.0568 (15) | 0.0430 (12) | 0.0090 (10) | −0.0016 (9) | −0.0037 (11) |
O46A | 0.0352 (12) | 0.0398 (10) | 0.0392 (10) | −0.0005 (8) | 0.0028 (8) | −0.0041 (8) |
C17A | 0.0463 (18) | 0.0326 (13) | 0.0365 (13) | −0.0018 (11) | −0.0010 (11) | −0.0014 (10) |
C27A | 0.0480 (18) | 0.0340 (13) | 0.0338 (13) | 0.0040 (11) | −0.0014 (11) | 0.0023 (10) |
O27A | 0.0497 (14) | 0.0417 (11) | 0.0382 (11) | 0.0057 (9) | −0.0002 (9) | 0.0082 (9) |
C37A | 0.0393 (17) | 0.0351 (13) | 0.0389 (14) | 0.0061 (11) | −0.0006 (11) | −0.0023 (10) |
O37A | 0.0420 (13) | 0.0370 (10) | 0.0430 (11) | 0.0088 (9) | 0.0008 (9) | −0.0011 (9) |
C87A | 0.045 (2) | 0.054 (2) | 0.0519 (19) | 0.0038 (15) | −0.0008 (14) | −0.0091 (16) |
C47A | 0.0403 (17) | 0.0330 (12) | 0.0346 (13) | 0.0042 (10) | 0.0009 (10) | −0.0005 (10) |
C57A | 0.0383 (17) | 0.0365 (14) | 0.0401 (14) | 0.0037 (11) | −0.0013 (11) | 0.0022 (11) |
C67A | 0.0434 (19) | 0.0417 (15) | 0.0430 (15) | 0.0032 (12) | −0.0035 (12) | 0.0046 (12) |
O67A | 0.0528 (15) | 0.0437 (12) | 0.0379 (11) | 0.0016 (10) | −0.0053 (9) | 0.0037 (9) |
C97A | 0.061 (2) | 0.0505 (19) | 0.0431 (17) | −0.0033 (16) | −0.0118 (15) | 0.0059 (15) |
O57A | 0.0436 (13) | 0.0381 (11) | 0.0370 (10) | −0.0011 (9) | −0.0026 (8) | 0.0002 (8) |
O47A | 0.0486 (14) | 0.0307 (10) | 0.0386 (11) | 0.0031 (8) | 0.0012 (9) | 0.0011 (8) |
C1A | 0.0449 (18) | 0.0408 (15) | 0.0396 (14) | 0.0003 (12) | −0.0045 (12) | −0.0017 (12) |
C2A | 0.053 (2) | 0.0395 (15) | 0.0422 (15) | 0.0071 (13) | 0.0044 (13) | −0.0002 (12) |
C3A | 0.064 (2) | 0.0460 (17) | 0.0356 (14) | 0.0077 (15) | 0.0020 (13) | 0.0028 (13) |
C4A | 0.064 (2) | 0.0415 (16) | 0.0391 (15) | 0.0045 (15) | −0.0017 (14) | 0.0017 (12) |
C5A | 0.064 (2) | 0.0383 (16) | 0.0445 (16) | 0.0106 (15) | 0.0012 (15) | −0.0031 (13) |
C6A | 0.0464 (19) | 0.0471 (17) | 0.0424 (16) | 0.0041 (13) | 0.0021 (13) | −0.0057 (13) |
Cl4A | 0.0966 (9) | 0.0434 (4) | 0.0550 (5) | 0.0140 (5) | 0.0118 (5) | 0.0101 (4) |
OA | 0.0514 (16) | 0.0411 (12) | 0.0539 (14) | 0.0005 (10) | 0.0063 (11) | 0.0038 (10) |
C7A | 0.062 (2) | 0.0385 (16) | 0.0524 (19) | 0.0027 (15) | 0.0022 (16) | 0.0037 (14) |
CA | 0.063 (3) | 0.060 (3) | 0.086 (3) | 0.003 (2) | −0.001 (2) | 0.039 (3) |
O1A | 0.058 (2) | 0.070 (2) | 0.106 (3) | −0.0003 (17) | −0.0015 (19) | 0.021 (2) |
C11B | 0.0422 (17) | 0.0362 (13) | 0.0328 (12) | 0.0073 (11) | 0.0047 (10) | 0.0032 (10) |
C21B | 0.0428 (17) | 0.0426 (14) | 0.0331 (13) | 0.0097 (12) | −0.0023 (11) | −0.0019 (11) |
C31B | 0.0359 (16) | 0.0338 (13) | 0.0411 (14) | 0.0035 (10) | −0.0052 (11) | −0.0044 (11) |
O31B | 0.0432 (14) | 0.0373 (11) | 0.0519 (13) | −0.0009 (9) | −0.0075 (10) | −0.0078 (9) |
C81B | 0.042 (2) | 0.057 (2) | 0.056 (2) | −0.0035 (15) | −0.0092 (15) | −0.0016 (16) |
C41B | 0.0317 (15) | 0.0350 (13) | 0.0414 (14) | 0.0024 (10) | −0.0007 (10) | 0.0020 (11) |
C51B | 0.0369 (15) | 0.0321 (12) | 0.0367 (13) | 0.0046 (10) | 0.0005 (10) | −0.0009 (10) |
C61B | 0.0457 (19) | 0.0383 (15) | 0.0422 (15) | −0.0019 (12) | −0.0069 (12) | −0.0010 (12) |
O61B | 0.0372 (14) | 0.0489 (13) | 0.0570 (14) | 0.0049 (10) | −0.0096 (10) | 0.0009 (11) |
C91B | 0.049 (3) | 0.072 (3) | 0.057 (2) | −0.0083 (19) | 0.0035 (17) | 0.0043 (19) |
O51B | 0.0367 (12) | 0.0400 (11) | 0.0383 (10) | 0.0046 (8) | −0.0009 (8) | 0.0030 (8) |
O41B | 0.0364 (12) | 0.0345 (10) | 0.0390 (10) | 0.0039 (8) | 0.0023 (8) | 0.0017 (8) |
C12B | 0.0423 (17) | 0.0352 (13) | 0.0394 (14) | 0.0065 (11) | 0.0018 (11) | 0.0037 (11) |
C22B | 0.0460 (18) | 0.0345 (13) | 0.0421 (15) | 0.0051 (12) | 0.0074 (12) | 0.0039 (11) |
O22B | 0.0468 (15) | 0.0377 (11) | 0.0481 (12) | 0.0035 (9) | 0.0084 (10) | −0.0041 (9) |
C72B | 0.057 (2) | 0.0404 (15) | 0.0481 (17) | 0.0070 (14) | 0.0123 (15) | −0.0009 (13) |
C32B | 0.0413 (17) | 0.0354 (13) | 0.0397 (14) | 0.0011 (11) | 0.0070 (11) | 0.0011 (11) |
O32B | 0.0474 (15) | 0.0429 (12) | 0.0456 (12) | −0.0035 (10) | 0.0077 (10) | 0.0012 (10) |
C82B | 0.048 (2) | 0.063 (2) | 0.0503 (19) | −0.0127 (17) | 0.0068 (15) | −0.0118 (17) |
C42B | 0.0427 (18) | 0.0398 (14) | 0.0367 (14) | 0.0021 (12) | 0.0038 (11) | 0.0018 (11) |
C52B | 0.0391 (17) | 0.0395 (14) | 0.0396 (14) | 0.0064 (11) | 0.0012 (11) | 0.0008 (11) |
C62B | 0.0452 (19) | 0.0470 (16) | 0.0382 (14) | 0.0048 (13) | 0.0007 (12) | 0.0016 (12) |
O62B | 0.0427 (15) | 0.0658 (17) | 0.0474 (13) | −0.0058 (12) | −0.0026 (10) | −0.0027 (12) |
C92B | 0.048 (3) | 0.101 (4) | 0.052 (2) | −0.020 (2) | 0.0027 (18) | −0.018 (3) |
O52B | 0.0371 (13) | 0.0461 (12) | 0.0384 (10) | 0.0072 (9) | 0.0010 (8) | 0.0005 (9) |
O42B | 0.0402 (13) | 0.0368 (10) | 0.0368 (10) | 0.0035 (8) | 0.0052 (8) | 0.0013 (8) |
C13B | 0.0461 (18) | 0.0383 (14) | 0.0352 (13) | −0.0006 (12) | 0.0045 (11) | −0.0023 (11) |
C23B | 0.0444 (18) | 0.0389 (15) | 0.0409 (15) | −0.0020 (12) | 0.0036 (12) | −0.0043 (12) |
O23B | 0.0404 (14) | 0.0487 (13) | 0.0436 (12) | −0.0055 (10) | 0.0018 (9) | −0.0077 (10) |
C73B | 0.043 (2) | 0.0512 (19) | 0.059 (2) | −0.0092 (15) | −0.0017 (15) | −0.0025 (16) |
C33B | 0.0381 (17) | 0.0423 (15) | 0.0365 (14) | −0.0004 (11) | −0.0016 (11) | −0.0008 (11) |
C43B | 0.0368 (16) | 0.0378 (14) | 0.0366 (14) | 0.0004 (11) | 0.0046 (11) | 0.0006 (11) |
C53B | 0.0392 (17) | 0.0423 (15) | 0.0372 (14) | −0.0004 (11) | 0.0012 (11) | −0.0012 (11) |
C63B | 0.0361 (17) | 0.055 (2) | 0.0437 (16) | 0.0017 (13) | −0.0012 (12) | −0.0043 (14) |
O53B | 0.0453 (13) | 0.0384 (11) | 0.0383 (11) | −0.0008 (9) | 0.0014 (9) | 0.0016 (8) |
O43B | 0.0517 (14) | 0.0369 (11) | 0.0301 (9) | −0.0020 (9) | 0.0020 (8) | −0.0002 (8) |
C14B | 0.050 (2) | 0.0435 (15) | 0.0319 (13) | −0.0024 (13) | 0.0014 (11) | 0.0002 (12) |
C24B | 0.057 (2) | 0.0445 (16) | 0.0373 (14) | −0.0018 (14) | 0.0056 (13) | −0.0011 (12) |
O24B | 0.0488 (16) | 0.0545 (15) | 0.0554 (15) | −0.0067 (12) | 0.0069 (11) | −0.0077 (12) |
C34B | 0.0471 (19) | 0.0431 (15) | 0.0408 (15) | 0.0029 (13) | 0.0035 (12) | 0.0025 (12) |
O34B | 0.0503 (18) | 0.0502 (15) | 0.075 (2) | 0.0093 (12) | 0.0135 (14) | 0.0088 (14) |
C84B | 0.053 (3) | 0.065 (3) | 0.111 (6) | −0.005 (2) | −0.016 (3) | 0.023 (3) |
C44B | 0.054 (2) | 0.0407 (15) | 0.0311 (13) | −0.0025 (13) | −0.0026 (12) | −0.0004 (11) |
C54B | 0.0482 (19) | 0.0395 (14) | 0.0367 (14) | −0.0045 (12) | −0.0047 (12) | −0.0001 (11) |
C64B | 0.053 (2) | 0.0436 (18) | 0.061 (2) | −0.0065 (15) | −0.0140 (17) | 0.0051 (15) |
O54B | 0.0600 (16) | 0.0403 (11) | 0.0327 (10) | −0.0042 (10) | −0.0079 (9) | −0.0006 (9) |
O44B | 0.0481 (13) | 0.0377 (11) | 0.0309 (9) | −0.0033 (9) | −0.0005 (8) | −0.0029 (8) |
C15B | 0.0422 (18) | 0.0383 (14) | 0.0363 (13) | −0.0031 (11) | 0.0036 (11) | −0.0050 (11) |
C25B | 0.0350 (16) | 0.0382 (14) | 0.0395 (14) | −0.0020 (10) | 0.0045 (11) | −0.0077 (11) |
O25B | 0.0413 (14) | 0.0476 (12) | 0.0399 (11) | 0.0011 (9) | 0.0029 (9) | −0.0104 (9) |
C75B | 0.045 (2) | 0.060 (2) | 0.0453 (17) | 0.0076 (15) | 0.0053 (13) | −0.0125 (15) |
C35B | 0.0388 (16) | 0.0337 (12) | 0.0365 (13) | 0.0010 (10) | −0.0001 (11) | −0.0040 (10) |
O35B | 0.0420 (13) | 0.0394 (11) | 0.0427 (11) | 0.0080 (9) | −0.0022 (9) | −0.0017 (9) |
C85B | 0.043 (2) | 0.069 (2) | 0.0463 (18) | 0.0076 (17) | 0.0013 (14) | −0.0009 (17) |
C45B | 0.0401 (17) | 0.0334 (12) | 0.0342 (13) | 0.0014 (10) | −0.0007 (10) | −0.0036 (10) |
C55B | 0.0406 (18) | 0.0375 (14) | 0.0370 (14) | 0.0027 (11) | 0.0027 (11) | −0.0034 (11) |
C65B | 0.0427 (19) | 0.0507 (17) | 0.0395 (15) | 0.0108 (13) | 0.0007 (12) | 0.0000 (13) |
O65B | 0.0390 (14) | 0.0565 (15) | 0.0444 (12) | 0.0016 (10) | −0.0005 (9) | −0.0031 (10) |
C95B | 0.035 (2) | 0.070 (3) | 0.085 (3) | 0.0082 (17) | 0.0008 (18) | 0.011 (2) |
O55B | 0.0387 (13) | 0.0430 (11) | 0.0362 (10) | 0.0009 (8) | 0.0002 (8) | −0.0048 (8) |
O45B | 0.0398 (12) | 0.0342 (10) | 0.0331 (9) | 0.0005 (8) | 0.0010 (8) | −0.0065 (7) |
C16B | 0.0583 (18) | 0.0450 (14) | 0.0529 (14) | −0.0001 (11) | 0.0041 (12) | −0.0032 (11) |
C26B | 0.0473 (19) | 0.0327 (13) | 0.0400 (14) | 0.0030 (11) | 0.0031 (12) | 0.0012 (11) |
O26B | 0.0467 (14) | 0.0383 (11) | 0.0440 (12) | 0.0067 (9) | −0.0012 (9) | −0.0041 (9) |
C36B | 0.0377 (16) | 0.0355 (13) | 0.0353 (13) | 0.0025 (10) | 0.0002 (10) | 0.0004 (10) |
O36B | 0.0365 (12) | 0.0405 (11) | 0.0371 (10) | −0.0013 (8) | 0.0007 (8) | 0.0017 (8) |
C86B | 0.0344 (17) | 0.0544 (19) | 0.0488 (17) | −0.0004 (13) | −0.0019 (12) | 0.0011 (14) |
C46B | 0.0382 (16) | 0.0325 (13) | 0.0362 (13) | −0.0016 (10) | 0.0037 (10) | −0.0023 (10) |
C56B | 0.0371 (16) | 0.0349 (13) | 0.0418 (14) | −0.0001 (10) | 0.0038 (11) | −0.0047 (11) |
C66B | 0.0377 (17) | 0.0420 (15) | 0.0454 (16) | −0.0008 (12) | 0.0005 (12) | −0.0102 (12) |
O66B | 0.0438 (15) | 0.0588 (15) | 0.0484 (14) | 0.0064 (11) | 0.0001 (10) | 0.0004 (12) |
O56B | 0.0386 (12) | 0.0349 (10) | 0.0415 (11) | −0.0016 (8) | 0.0022 (8) | −0.0069 (8) |
O46B | 0.0397 (12) | 0.0296 (9) | 0.0347 (9) | 0.0012 (7) | 0.0036 (8) | −0.0018 (7) |
C17B | 0.0378 (16) | 0.0315 (12) | 0.0311 (12) | 0.0000 (10) | −0.0008 (10) | 0.0020 (9) |
C27B | 0.0349 (15) | 0.0334 (12) | 0.0345 (13) | 0.0014 (10) | −0.0005 (10) | −0.0009 (10) |
O27B | 0.0346 (12) | 0.0383 (11) | 0.0483 (12) | 0.0031 (8) | −0.0073 (9) | 0.0054 (9) |
C77B | 0.056 (2) | 0.0451 (17) | 0.0494 (18) | 0.0065 (15) | −0.0187 (16) | −0.0009 (14) |
C37B | 0.0357 (15) | 0.0314 (12) | 0.0371 (13) | −0.0019 (10) | 0.0009 (10) | 0.0018 (10) |
O37B | 0.0389 (13) | 0.0346 (10) | 0.0494 (12) | −0.0055 (8) | −0.0038 (9) | 0.0031 (9) |
C87B | 0.040 (2) | 0.0430 (19) | 0.089 (3) | −0.0083 (14) | 0.0049 (18) | 0.0003 (19) |
C47B | 0.0364 (15) | 0.0320 (12) | 0.0311 (12) | 0.0001 (10) | 0.0015 (10) | −0.0002 (9) |
C57B | 0.0363 (15) | 0.0339 (12) | 0.0312 (12) | 0.0025 (10) | −0.0044 (10) | −0.0036 (10) |
C67B | 0.0360 (17) | 0.0411 (15) | 0.0418 (15) | 0.0013 (11) | −0.0060 (11) | −0.0069 (12) |
O67B | 0.0324 (13) | 0.0597 (15) | 0.0506 (13) | 0.0020 (10) | 0.0003 (9) | −0.0157 (12) |
C97B | 0.035 (2) | 0.075 (3) | 0.080 (3) | 0.0032 (17) | −0.0011 (18) | −0.032 (3) |
O57B | 0.0351 (11) | 0.0318 (9) | 0.0335 (9) | −0.0020 (7) | 0.0004 (7) | 0.0021 (7) |
O47B | 0.0384 (12) | 0.0323 (9) | 0.0340 (9) | 0.0056 (8) | 0.0044 (8) | 0.0040 (7) |
C1B | 0.058 (3) | 0.064 (3) | 0.070 (3) | 0.001 (2) | −0.003 (2) | −0.004 (2) |
C2B | 0.063 (3) | 0.065 (3) | 0.091 (4) | 0.007 (2) | 0.004 (3) | −0.004 (3) |
C3B | 0.075 (4) | 0.071 (4) | 0.129 (6) | 0.007 (3) | −0.013 (4) | 0.019 (4) |
C4B | 0.067 (4) | 0.136 (8) | 0.098 (5) | −0.005 (4) | −0.023 (3) | 0.040 (5) |
C5B | 0.058 (3) | 0.132 (7) | 0.075 (3) | −0.014 (4) | −0.007 (2) | −0.012 (4) |
C6B | 0.054 (3) | 0.106 (5) | 0.087 (4) | −0.005 (3) | −0.006 (3) | −0.022 (4) |
Cl4B | 0.0847 (18) | 0.215 (4) | 0.200 (4) | 0.0201 (19) | −0.052 (2) | 0.083 (3) |
OB | 0.060 (2) | 0.0567 (19) | 0.106 (3) | 0.0054 (15) | −0.0158 (19) | −0.012 (2) |
C7B | 0.065 (3) | 0.056 (2) | 0.063 (2) | −0.0012 (19) | −0.013 (2) | 0.0062 (19) |
CB | 0.066 (4) | 0.061 (3) | 0.103 (5) | 0.005 (2) | 0.014 (3) | 0.006 (3) |
O1B | 0.132 (6) | 0.215 (10) | 0.078 (3) | −0.068 (6) | −0.030 (3) | 0.066 (5) |
W1 | 0.077 (3) | 0.067 (2) | 0.098 (3) | 0.019 (2) | 0.016 (2) | 0.030 (2) |
W2 | 0.063 (3) | 0.137 (5) | 0.119 (4) | 0.039 (3) | −0.023 (3) | −0.063 (4) |
W3 | 0.0451 (15) | 0.0463 (13) | 0.0500 (13) | 0.0058 (10) | 0.0037 (10) | −0.0055 (10) |
W4 | 0.108 (8) | 0.130 (9) | 0.095 (6) | −0.043 (7) | 0.011 (5) | 0.013 (6) |
Geometric parameters (Å, º) top
C11A—O47A | 1.390 (4) | C4A—Cl4A | 1.747 (4) |
C11A—O51A | 1.409 (4) | C5A—C6A | 1.388 (6) |
C11A—C21A | 1.531 (7) | OA—C7A | 1.400 (5) |
C21A—O21C | 1.380 (9) | C7A—CA | 1.552 (8) |
C21A—O21A | 1.455 (7) | CA—O2C | 1.135 (12) |
C21A—C31A | 1.490 (7) | CA—O2A | 1.248 (10) |
O21A—C71A | 1.412 (10) | CA—O1A | 1.296 (8) |
O21C—C71C | 1.37 (2) | C11B—O47B | 1.406 (4) |
C31A—O31A | 1.410 (6) | C11B—O51B | 1.409 (4) |
C31A—C41A | 1.525 (6) | C11B—C21B | 1.524 (5) |
O31A—C81A | 1.380 (11) | C21B—O21B | 1.421 (5) |
C41A—O41A | 1.422 (5) | C21B—O21D | 1.425 (9) |
C41A—C51A | 1.520 (6) | C21B—C31B | 1.519 (5) |
C51A—O51A | 1.434 (4) | O21B—C71B | 1.388 (7) |
C51A—C61A | 1.511 (5) | O21D—C71D | 1.363 (14) |
C61A—O61C | 1.369 (9) | C31B—O31B | 1.420 (4) |
C61A—O61A | 1.435 (9) | C31B—C41B | 1.513 (4) |
O61A—C91A | 1.416 (15) | O31B—C81B | 1.403 (5) |
O61C—C91C | 1.497 (16) | C41B—O41B | 1.427 (4) |
O41A—C12A | 1.393 (4) | C41B—C51B | 1.521 (4) |
C12A—O52A | 1.430 (6) | C51B—O51B | 1.420 (4) |
C12A—C22A | 1.520 (5) | C51B—C61B | 1.518 (5) |
C22A—O22A | 1.421 (6) | C61B—O61B | 1.406 (5) |
C22A—C32A | 1.509 (5) | O61B—C91B | 1.393 (6) |
O22A—C72A | 1.419 (6) | O41B—C12B | 1.406 (4) |
C32A—O32A | 1.404 (5) | C12B—O52B | 1.404 (4) |
C32A—C42A | 1.503 (6) | C12B—C22B | 1.519 (5) |
O32A—C82A | 1.400 (7) | C22B—O22B | 1.397 (5) |
C42A—O42A | 1.429 (4) | C22B—C32B | 1.525 (5) |
C42A—C52A | 1.514 (5) | O22B—C72B | 1.413 (4) |
C52A—O52A | 1.424 (5) | C32B—O32B | 1.431 (4) |
C52A—C62A | 1.502 (7) | C32B—C42B | 1.514 (5) |
C62A—O62A | 1.346 (7) | O32B—C82B | 1.408 (5) |
C62A—O62C | 1.543 (9) | C42B—O42B | 1.431 (4) |
O62A—C92A | 1.405 (11) | C42B—C52B | 1.518 (5) |
O62C—C92C | 1.399 (15) | C52B—O52B | 1.439 (4) |
O42A—C13A | 1.378 (4) | C52B—C62B | 1.506 (5) |
C13A—O53A | 1.426 (5) | C62B—O62B | 1.396 (5) |
C13A—C23A | 1.539 (6) | O62B—C92B | 1.400 (5) |
C23A—O23A | 1.398 (6) | O42B—C13B | 1.396 (4) |
C23A—C33A | 1.499 (6) | C13B—O53B | 1.422 (4) |
O23A—C73A | 1.421 (6) | C13B—C23B | 1.531 (5) |
C33A—O33A | 1.421 (5) | C23B—O23B | 1.401 (4) |
C33A—C43A | 1.510 (8) | C23B—C33B | 1.507 (5) |
O33A—C83A | 1.388 (9) | O23B—C73B | 1.427 (5) |
C43A—O43A | 1.413 (5) | C33B—O33D | 1.412 (10) |
C43A—C53A | 1.543 (7) | C33B—O33B | 1.414 (8) |
C53A—O53A | 1.427 (5) | C33B—C43B | 1.519 (4) |
C53A—C63A | 1.508 (8) | O33B—C83B | 1.433 (12) |
C63A—O63A | 1.298 (17) | O33D—C83D | 1.428 (17) |
C63A—O63C | 1.464 (14) | C43B—O43B | 1.422 (4) |
O63A—O63C | 0.780 (17) | C43B—C53B | 1.517 (5) |
O63A—C93A | 1.57 (2) | C53B—O53B | 1.442 (4) |
O63C—C93A | 1.474 (17) | C53B—C63B | 1.509 (5) |
O43A—C14A | 1.401 (6) | C63B—O63D | 1.371 (7) |
C14A—O54A | 1.435 (13) | C63B—O63B | 1.467 (8) |
C14A—C24A | 1.500 (12) | O63B—C93B | 1.496 (10) |
C24A—O24A | 1.083 (12) | O63D—C93D | 1.447 (11) |
C24A—C34A | 1.490 (7) | O43B—C14B | 1.398 (4) |
C24A—O24C | 1.684 (13) | C14B—O54B | 1.401 (5) |
O24A—C74A | 1.405 (18) | C14B—C24B | 1.537 (6) |
O24C—C74C | 1.449 (13) | C24B—O24B | 1.414 (5) |
C34A—O34A | 1.357 (7) | C24B—C34B | 1.511 (5) |
C34A—C44A | 1.538 (10) | O24B—C74B | 1.376 (8) |
C34A—O34C | 1.613 (12) | O24B—C74D | 1.42 (3) |
O34A—C84A | 1.449 (10) | C74B—C74D | 0.99 (3) |
O34C—C84C | 1.56 (4) | C34B—O34B | 1.405 (5) |
C44A—O44A | 1.412 (6) | C34B—C44B | 1.512 (6) |
C44A—C54A | 1.523 (8) | O34B—C84B | 1.382 (8) |
C54A—C64C | 1.259 (14) | C44B—O44B | 1.426 (4) |
C54A—O54A | 1.429 (8) | C44B—C54B | 1.535 (5) |
C54A—C64A | 1.686 (12) | C54B—O54B | 1.427 (4) |
C64A—O64A | 1.371 (10) | C54B—C64B | 1.495 (6) |
O64A—C94A | 1.443 (12) | C64B—O64D | 1.17 (2) |
C64C—O64C | 1.394 (15) | C64B—O64B | 1.370 (7) |
O64C—C94C | 1.52 (2) | O64B—C94B | 1.385 (10) |
O44A—C15A | 1.395 (6) | O64D—C94D | 1.44 (4) |
C15A—O55A | 1.416 (5) | O44B—C15B | 1.397 (4) |
C15A—C25A | 1.497 (7) | C15B—O55B | 1.422 (5) |
C25A—O25A | 1.383 (6) | C15B—C25B | 1.534 (5) |
C25A—C35A | 1.538 (5) | C25B—O25B | 1.409 (4) |
C25A—O25C | 1.545 (14) | C25B—C35B | 1.522 (4) |
O25A—C75A | 1.431 (7) | O25B—C75B | 1.396 (4) |
O25C—C75C | 1.39 (2) | C35B—O35B | 1.411 (4) |
C35A—O35A | 1.402 (5) | C35B—C45B | 1.510 (5) |
C35A—C45A | 1.528 (5) | O35B—C85B | 1.415 (5) |
O35A—C85A | 1.412 (6) | C45B—O45B | 1.432 (3) |
C45A—O45A | 1.423 (4) | C45B—C55B | 1.524 (4) |
C45A—C55A | 1.520 (7) | C55B—O55B | 1.438 (4) |
C55A—O55A | 1.413 (5) | C55B—C65B | 1.504 (5) |
C55A—C65C | 1.429 (13) | C65B—O65B | 1.404 (5) |
C55A—C65A | 1.608 (9) | O65B—C95B | 1.400 (6) |
C65A—O65A | 1.404 (9) | O45B—C16B | 1.393 (4) |
O65A—C95A | 1.422 (10) | C16B—O56B | 1.402 (4) |
C65C—O65C | 1.33 (2) | C16B—C26B | 1.538 (5) |
C65C—O65E | 1.38 (3) | C26B—O26B | 1.407 (4) |
O65C—C95C | 1.40 (2) | C26B—C36B | 1.514 (4) |
O65E—C95E | 1.48 (5) | O26B—C76B | 1.402 (6) |
O45A—C16A | 1.399 (4) | O26B—C76D | 1.49 (2) |
C16A—O56A | 1.405 (5) | C36B—O36B | 1.421 (4) |
C16A—C26A | 1.522 (6) | C36B—C46B | 1.525 (5) |
C26A—O26A | 1.411 (5) | O36B—C86B | 1.416 (5) |
C26A—C36A | 1.512 (5) | C46B—O46B | 1.420 (3) |
O26A—C76C | 1.24 (3) | C46B—C56B | 1.540 (5) |
O26A—C76A | 1.384 (16) | C56B—O56B | 1.432 (4) |
C76A—C76C | 0.69 (3) | C56B—C66B | 1.503 (5) |
C36A—O36A | 1.421 (4) | C66B—O66B | 1.428 (5) |
C36A—C46A | 1.524 (5) | O66B—C96B | 1.403 (8) |
O36A—C86A | 1.409 (5) | O66B—C96D | 1.437 (17) |
C46A—O46A | 1.423 (4) | C96B—C96D | 0.503 (17) |
C46A—C56A | 1.522 (5) | O46B—C17B | 1.398 (4) |
C56A—O56A | 1.438 (5) | C17B—O57B | 1.414 (4) |
C56A—C66A | 1.501 (6) | C17B—C27B | 1.528 (4) |
C66A—O66A | 1.274 (9) | C27B—O27B | 1.405 (4) |
C66A—O66C | 1.587 (13) | C27B—C37B | 1.517 (4) |
O66A—C96A | 1.384 (12) | O27B—C77B | 1.409 (4) |
O66C—C96C | 1.461 (17) | C37B—O37B | 1.418 (4) |
O46A—C17A | 1.408 (4) | C37B—C47B | 1.510 (4) |
C17A—O57A | 1.403 (4) | O37B—C87B | 1.409 (5) |
C17A—C27A | 1.505 (5) | C47B—O47B | 1.425 (3) |
C27A—O27A | 1.426 (4) | C47B—C57B | 1.531 (4) |
C27A—C37A | 1.530 (5) | C57B—O57B | 1.422 (4) |
O27A—C77A | 1.419 (6) | C57B—C67B | 1.505 (5) |
O27A—C77C | 1.46 (3) | C67B—O67B | 1.414 (4) |
C77A—C77C | 0.84 (3) | O67B—C97B | 1.410 (5) |
C37A—O37A | 1.420 (4) | C1B—OB | 1.355 (7) |
C37A—C47A | 1.519 (4) | C1B—C2B | 1.381 (8) |
O37A—C87A | 1.401 (5) | C1B—C6B | 1.386 (9) |
C47A—O47A | 1.415 (4) | C2B—C3B | 1.380 (10) |
C47A—C57A | 1.527 (5) | C3B—C4B | 1.387 (14) |
C57A—O57A | 1.427 (4) | C4B—C5B | 1.380 (16) |
C57A—C67A | 1.504 (4) | C4B—Cl4B | 1.731 (8) |
C67A—O67A | 1.412 (5) | C5B—C6B | 1.372 (10) |
O67A—C97A | 1.415 (4) | OB—C7B | 1.374 (6) |
C1A—OA | 1.356 (5) | C7B—CB | 1.521 (9) |
C1A—C2A | 1.389 (6) | CB—O1B | 1.189 (11) |
C1A—C6A | 1.389 (5) | CB—O2B | 1.254 (9) |
C2A—C3A | 1.392 (5) | CB—O2D | 1.613 (16) |
C3A—C4A | 1.359 (5) | O2B—O2D | 0.973 (14) |
C4A—C5A | 1.379 (6) | | |
| | | |
O47A—C11A—O51A | 113.1 (3) | C4A—C3A—C2A | 119.5 (4) |
O47A—C11A—C21A | 110.4 (4) | C3A—C4A—C5A | 122.3 (4) |
O51A—C11A—C21A | 107.7 (3) | C3A—C4A—Cl4A | 119.4 (3) |
O21C—C21A—O21A | 23.0 (4) | C5A—C4A—Cl4A | 118.3 (3) |
O21C—C21A—C31A | 122.9 (6) | C4A—C5A—C6A | 118.6 (3) |
O21A—C21A—C31A | 100.1 (4) | C1A—C6A—C5A | 120.0 (4) |
O21C—C21A—C11A | 102.4 (5) | C1A—OA—C7A | 117.1 (3) |
O21A—C21A—C11A | 116.3 (4) | OA—C7A—CA | 110.6 (4) |
C31A—C21A—C11A | 109.1 (4) | O2C—CA—O2A | 23.2 (6) |
C71A—O21A—C21A | 110.1 (6) | O2C—CA—O1A | 115.7 (8) |
C71C—O21C—C21A | 115.7 (10) | O2A—CA—O1A | 130.9 (6) |
O31A—C31A—C21A | 108.9 (4) | O2C—CA—C7A | 131.9 (7) |
O31A—C31A—C41A | 109.5 (3) | O2A—CA—C7A | 117.3 (6) |
C21A—C31A—C41A | 111.5 (4) | O1A—CA—C7A | 111.1 (6) |
C81A—O31A—C31A | 113.1 (6) | O47B—C11B—O51B | 110.6 (3) |
O41A—C41A—C51A | 112.2 (3) | O47B—C11B—C21B | 109.8 (3) |
O41A—C41A—C31A | 103.8 (3) | O51B—C11B—C21B | 109.4 (2) |
C51A—C41A—C31A | 112.0 (3) | O21B—C21B—O21D | 21.5 (4) |
O51A—C51A—C61A | 105.3 (3) | O21B—C21B—C31B | 102.8 (3) |
O51A—C51A—C41A | 109.9 (3) | O21D—C21B—C31B | 123.2 (5) |
C61A—C51A—C41A | 113.4 (3) | O21B—C21B—C11B | 115.9 (3) |
O61C—C61A—O61A | 16.7 (4) | O21D—C21B—C11B | 99.4 (5) |
O61C—C61A—C51A | 109.3 (4) | C31B—C21B—C11B | 110.2 (3) |
O61A—C61A—C51A | 107.8 (4) | C71B—O21B—C21B | 110.9 (4) |
C91A—O61A—C61A | 109.2 (7) | C71D—O21D—C21B | 116.7 (8) |
C61A—O61C—C91C | 109.1 (8) | O31B—C31B—C41B | 108.3 (3) |
C11A—O51A—C51A | 113.5 (3) | O31B—C31B—C21B | 109.7 (3) |
C12A—O41A—C41A | 118.8 (3) | C41B—C31B—C21B | 111.0 (3) |
O41A—C12A—O52A | 111.9 (3) | C81B—O31B—C31B | 113.7 (3) |
O41A—C12A—C22A | 110.6 (3) | O41B—C41B—C31B | 105.8 (3) |
O52A—C12A—C22A | 108.1 (3) | O41B—C41B—C51B | 110.1 (3) |
O22A—C22A—C32A | 106.5 (3) | C31B—C41B—C51B | 111.2 (3) |
O22A—C22A—C12A | 112.9 (3) | O51B—C51B—C61B | 107.1 (3) |
C32A—C22A—C12A | 112.5 (3) | O51B—C51B—C41B | 110.6 (3) |
C72A—O22A—C22A | 113.9 (4) | C61B—C51B—C41B | 113.2 (3) |
O32A—C32A—C42A | 109.1 (3) | O61B—C61B—C51B | 110.2 (3) |
O32A—C32A—C22A | 108.7 (3) | C91B—O61B—C61B | 114.1 (4) |
C42A—C32A—C22A | 112.5 (3) | C11B—O51B—C51B | 114.2 (3) |
C82A—O32A—C32A | 113.9 (4) | C12B—O41B—C41B | 119.3 (2) |
O42A—C42A—C32A | 106.8 (3) | O52B—C12B—O41B | 111.9 (3) |
O42A—C42A—C52A | 110.9 (3) | O52B—C12B—C22B | 108.7 (3) |
C32A—C42A—C52A | 110.2 (3) | O41B—C12B—C22B | 109.6 (3) |
O52A—C52A—C62A | 107.9 (3) | O22B—C22B—C12B | 114.6 (3) |
O52A—C52A—C42A | 108.6 (3) | O22B—C22B—C32B | 107.3 (3) |
C62A—C52A—C42A | 116.5 (4) | C12B—C22B—C32B | 108.3 (3) |
O62A—C62A—C52A | 109.6 (4) | C22B—O22B—C72B | 113.7 (3) |
O62A—C62A—O62C | 16.9 (3) | O32B—C32B—C42B | 107.2 (3) |
C52A—C62A—O62C | 113.0 (4) | O32B—C32B—C22B | 110.5 (3) |
C62A—O62A—C92A | 109.2 (5) | C42B—C32B—C22B | 110.4 (3) |
C92C—O62C—C62A | 110.5 (7) | C82B—O32B—C32B | 112.9 (3) |
C52A—O52A—C12A | 111.7 (3) | O42B—C42B—C32B | 108.0 (3) |
C13A—O42A—C42A | 117.9 (3) | O42B—C42B—C52B | 107.0 (3) |
O42A—C13A—O53A | 112.6 (3) | C32B—C42B—C52B | 112.3 (3) |
O42A—C13A—C23A | 109.9 (3) | O52B—C52B—C62B | 105.7 (3) |
O53A—C13A—C23A | 108.8 (3) | O52B—C52B—C42B | 111.9 (3) |
O23A—C23A—C33A | 110.3 (4) | C62B—C52B—C42B | 111.3 (3) |
O23A—C23A—C13A | 111.8 (3) | O62B—C62B—C52B | 110.8 (3) |
C33A—C23A—C13A | 109.3 (3) | C62B—O62B—C92B | 110.5 (4) |
C23A—O23A—C73A | 113.3 (4) | C12B—O52B—C52B | 113.4 (3) |
O33A—C33A—C23A | 109.7 (3) | C13B—O42B—C42B | 116.6 (3) |
O33A—C33A—C43A | 110.6 (4) | O42B—C13B—O53B | 111.6 (3) |
C23A—C33A—C43A | 109.5 (4) | O42B—C13B—C23B | 109.5 (3) |
C83A—O33A—C33A | 113.7 (4) | O53B—C13B—C23B | 109.7 (3) |
O43A—C43A—C33A | 110.4 (4) | O23B—C23B—C33B | 112.8 (3) |
O43A—C43A—C53A | 109.6 (3) | O23B—C23B—C13B | 108.6 (3) |
C33A—C43A—C53A | 109.2 (3) | C33B—C23B—C13B | 110.3 (3) |
O53A—C53A—C63A | 106.2 (4) | C23B—O23B—C73B | 113.2 (3) |
O53A—C53A—C43A | 110.9 (4) | O33D—C33B—O33B | 9.8 (5) |
C63A—C53A—C43A | 113.3 (4) | O33D—C33B—C23B | 110.1 (5) |
O63A—C63A—O63C | 32.1 (8) | O33B—C33B—C23B | 105.8 (4) |
O63A—C63A—C53A | 112.8 (8) | O33D—C33B—C43B | 113.7 (5) |
O63C—C63A—C53A | 108.2 (7) | O33B—C33B—C43B | 108.1 (4) |
O63C—O63A—C63A | 85.7 (17) | C23B—C33B—C43B | 108.7 (3) |
O63C—O63A—C93A | 68.3 (18) | C33B—O33B—C83B | 112.9 (7) |
C63A—O63A—C93A | 114.7 (12) | C33B—O33D—C83D | 116.0 (9) |
O63A—O63C—C63A | 62.2 (15) | O43B—C43B—C53B | 111.8 (3) |
O63A—O63C—C93A | 82.2 (19) | O43B—C43B—C33B | 107.4 (3) |
C63A—O63C—C93A | 111.0 (11) | C53B—C43B—C33B | 109.9 (3) |
O63C—C93A—O63A | 29.5 (7) | O53B—C53B—C63B | 105.7 (3) |
C13A—O53A—C53A | 115.2 (3) | O53B—C53B—C43B | 109.1 (3) |
C14A—O43A—C43A | 114.0 (4) | C63B—C53B—C43B | 115.1 (3) |
O43A—C14A—O54A | 110.2 (6) | O63D—C63B—O63B | 13.3 (3) |
O43A—C14A—C24A | 112.1 (6) | O63D—C63B—C53B | 111.8 (4) |
O54A—C14A—C24A | 108.7 (6) | O63B—C63B—C53B | 107.7 (4) |
O24A—C24A—C34A | 120.4 (9) | C63B—O63B—C93B | 103.1 (6) |
O24A—C24A—C14A | 104.1 (7) | C63B—O63D—C93D | 114.6 (6) |
C34A—C24A—C14A | 114.3 (6) | C13B—O53B—C53B | 113.0 (3) |
O24A—C24A—O24C | 16.9 (5) | C14B—O43B—C43B | 115.9 (3) |
C34A—C24A—O24C | 103.8 (7) | O43B—C14B—O54B | 110.6 (3) |
C14A—C24A—O24C | 111.5 (6) | O43B—C14B—C24B | 110.0 (3) |
C24A—O24A—C74A | 118.6 (10) | O54B—C14B—C24B | 108.6 (3) |
C74C—O24C—C24A | 114.5 (7) | O24B—C24B—C34B | 108.7 (3) |
O34A—C34A—C24A | 109.4 (5) | O24B—C24B—C14B | 111.1 (3) |
O34A—C34A—C44A | 104.0 (4) | C34B—C24B—C14B | 111.3 (3) |
C24A—C34A—C44A | 110.0 (6) | C74B—O24B—C24B | 114.2 (4) |
O34A—C34A—O34C | 16.9 (4) | C74B—O24B—C74D | 41.7 (14) |
C24A—C34A—O34C | 105.9 (6) | C24B—O24B—C74D | 119.4 (14) |
C44A—C34A—O34C | 120.0 (5) | C74D—C74B—O24B | 71 (2) |
C34A—O34A—C84A | 112.3 (5) | C74B—C74D—O24B | 67 (2) |
C84C—O34C—C34A | 111.0 (13) | O34B—C34B—C44B | 109.2 (3) |
O44A—C44A—C54A | 112.2 (5) | O34B—C34B—C24B | 107.8 (3) |
O44A—C44A—C34A | 105.6 (4) | C44B—C34B—C24B | 112.7 (3) |
C54A—C44A—C34A | 111.8 (5) | C84B—O34B—C34B | 115.2 (5) |
C64C—C54A—O54A | 95.6 (7) | O44B—C44B—C34B | 105.8 (3) |
C64C—C54A—C44A | 111.3 (6) | O44B—C44B—C54B | 112.3 (3) |
O54A—C54A—C44A | 110.5 (7) | C34B—C44B—C54B | 109.5 (3) |
C64C—C54A—C64A | 20.3 (6) | O54B—C54B—C64B | 106.7 (3) |
O54A—C54A—C64A | 110.7 (5) | O54B—C54B—C44B | 107.9 (3) |
C44A—C54A—C64A | 115.4 (5) | C64B—C54B—C44B | 115.7 (3) |
O64A—C64A—C54A | 113.5 (7) | O64D—C64B—O64B | 118.9 (11) |
C64A—O64A—C94A | 114.9 (7) | O64D—C64B—C54B | 123.0 (12) |
C54A—C64C—O64C | 122.8 (11) | O64B—C64B—C54B | 107.7 (4) |
C64C—O64C—C94C | 111.3 (10) | C64B—O64B—C94B | 112.3 (5) |
C54A—O54A—C14A | 113.5 (5) | C64B—O64D—C94D | 120 (2) |
C15A—O44A—C44A | 119.1 (4) | C14B—O54B—C54B | 113.7 (3) |
O44A—C15A—O55A | 114.3 (4) | C15B—O44B—C44B | 116.1 (2) |
O44A—C15A—C25A | 110.9 (4) | O44B—C15B—O55B | 112.3 (3) |
O55A—C15A—C25A | 105.8 (4) | O44B—C15B—C25B | 110.2 (3) |
O25A—C25A—C15A | 107.3 (4) | O55B—C15B—C25B | 108.5 (3) |
O25A—C25A—C35A | 113.2 (4) | O25B—C25B—C35B | 107.1 (3) |
C15A—C25A—C35A | 109.2 (3) | O25B—C25B—C15B | 113.1 (3) |
O25A—C25A—O25C | 18.1 (5) | C35B—C25B—C15B | 111.2 (3) |
C15A—C25A—O25C | 119.6 (6) | C75B—O25B—C25B | 113.4 (3) |
C35A—C25A—O25C | 95.7 (6) | O35B—C35B—C45B | 108.0 (3) |
C25A—O25A—C75A | 111.0 (4) | O35B—C35B—C25B | 109.8 (3) |
C75C—O25C—C25A | 107.6 (13) | C45B—C35B—C25B | 111.8 (3) |
O35A—C35A—C45A | 110.6 (3) | C35B—O35B—C85B | 114.7 (3) |
O35A—C35A—C25A | 106.5 (3) | O45B—C45B—C35B | 106.7 (3) |
C45A—C35A—C25A | 112.1 (3) | O45B—C45B—C55B | 108.1 (2) |
C35A—O35A—C85A | 115.6 (4) | C35B—C45B—C55B | 112.7 (3) |
O45A—C45A—C55A | 113.9 (4) | O55B—C55B—C65B | 106.9 (3) |
O45A—C45A—C35A | 102.4 (3) | O55B—C55B—C45B | 110.7 (3) |
C55A—C45A—C35A | 112.7 (4) | C65B—C55B—C45B | 114.6 (3) |
O55A—C55A—C65C | 109.8 (6) | O65B—C65B—C55B | 110.0 (3) |
O55A—C55A—C45A | 109.5 (4) | C95B—O65B—C65B | 111.6 (4) |
C65C—C55A—C45A | 124.0 (7) | C15B—O55B—C55B | 113.1 (3) |
O55A—C55A—C65A | 104.0 (4) | C16B—O45B—C45B | 118.6 (2) |
C65C—C55A—C65A | 26.1 (5) | O45B—C16B—O56B | 112.0 (3) |
C45A—C55A—C65A | 105.8 (5) | O45B—C16B—C26B | 108.9 (3) |
O65A—C65A—C55A | 109.8 (6) | O56B—C16B—C26B | 108.1 (3) |
C65A—O65A—C95A | 115.4 (6) | O26B—C26B—C36B | 108.0 (3) |
O65C—C65C—O65E | 118.6 (17) | O26B—C26B—C16B | 114.0 (3) |
O65C—C65C—C55A | 104.5 (11) | C36B—C26B—C16B | 109.1 (3) |
O65E—C65C—C55A | 112.4 (16) | C76B—O26B—C26B | 115.3 (4) |
C65C—O65C—C95C | 116.3 (13) | C76B—O26B—C76D | 14.8 (10) |
C65C—O65E—C95E | 108 (3) | C26B—O26B—C76D | 101.6 (12) |
C55A—O55A—C15A | 113.5 (3) | O36B—C36B—C26B | 110.5 (3) |
C16A—O45A—C45A | 118.3 (3) | O36B—C36B—C46B | 109.2 (3) |
O45A—C16A—O56A | 111.5 (3) | C26B—C36B—C46B | 108.1 (3) |
O45A—C16A—C26A | 108.9 (3) | C86B—O36B—C36B | 112.7 (3) |
O56A—C16A—C26A | 108.6 (3) | O46B—C46B—C36B | 108.9 (3) |
O26A—C26A—C36A | 109.0 (3) | O46B—C46B—C56B | 109.9 (3) |
O26A—C26A—C16A | 110.4 (3) | C36B—C46B—C56B | 109.2 (2) |
C36A—C26A—C16A | 110.9 (3) | O56B—C56B—C66B | 105.0 (3) |
C76C—O26A—C76A | 29.8 (13) | O56B—C56B—C46B | 110.4 (3) |
C76C—O26A—C26A | 123.5 (13) | C66B—C56B—C46B | 111.2 (3) |
C76A—O26A—C26A | 111.1 (7) | O66B—C66B—C56B | 109.5 (3) |
C76C—C76A—O26A | 64 (3) | C96B—O66B—C66B | 113.7 (4) |
C76A—C76C—O26A | 87 (3) | C96B—O66B—C96D | 20.4 (7) |
O36A—C36A—C26A | 108.4 (3) | C66B—O66B—C96D | 108.1 (7) |
O36A—C36A—C46A | 111.0 (3) | C96D—C96B—O66B | 84 (2) |
C26A—C36A—C46A | 110.6 (3) | C96B—C96D—O66B | 76 (2) |
C86A—O36A—C36A | 113.3 (3) | C16B—O56B—C56B | 115.5 (3) |
O46A—C46A—C56A | 108.5 (3) | C17B—O46B—C46B | 115.8 (2) |
O46A—C46A—C36A | 110.7 (3) | O46B—C17B—O57B | 111.5 (2) |
C56A—C46A—C36A | 107.3 (3) | O46B—C17B—C27B | 110.6 (3) |
O56A—C56A—C66A | 108.8 (3) | O57B—C17B—C27B | 108.8 (2) |
O56A—C56A—C46A | 108.5 (3) | O27B—C27B—C37B | 108.2 (3) |
C66A—C56A—C46A | 115.5 (3) | O27B—C27B—C17B | 112.9 (3) |
O66A—C66A—C56A | 117.2 (6) | C37B—C27B—C17B | 112.9 (2) |
O66A—C66A—O66C | 15.2 (5) | C27B—O27B—C77B | 112.4 (3) |
C56A—C66A—O66C | 102.1 (6) | O37B—C37B—C47B | 109.5 (3) |
C66A—O66A—C96A | 112.5 (8) | O37B—C37B—C27B | 107.6 (2) |
C96C—O66C—C66A | 104.3 (10) | C47B—C37B—C27B | 110.2 (3) |
C16A—O56A—C56A | 112.3 (3) | C87B—O37B—C37B | 113.9 (3) |
C17A—O46A—C46A | 112.9 (3) | O47B—C47B—C37B | 106.9 (2) |
O57A—C17A—O46A | 112.2 (3) | O47B—C47B—C57B | 111.3 (2) |
O57A—C17A—C27A | 110.0 (3) | C37B—C47B—C57B | 109.9 (2) |
O46A—C17A—C27A | 109.5 (3) | O57B—C57B—C67B | 107.4 (3) |
O27A—C27A—C17A | 109.7 (3) | O57B—C57B—C47B | 109.5 (2) |
O27A—C27A—C37A | 110.2 (3) | C67B—C57B—C47B | 114.0 (3) |
C17A—C27A—C37A | 112.0 (3) | O67B—C67B—C57B | 110.6 (3) |
C77A—O27A—C27A | 111.9 (3) | C97B—O67B—C67B | 111.6 (3) |
C77A—O27A—C77C | 33.8 (11) | C17B—O57B—C57B | 113.3 (2) |
C27A—O27A—C77C | 121.5 (11) | C11B—O47B—C47B | 117.1 (2) |
C77C—C77A—O27A | 76 (2) | OB—C1B—C2B | 124.2 (5) |
C77A—C77C—O27A | 70 (2) | OB—C1B—C6B | 113.6 (6) |
O37A—C37A—C47A | 110.0 (3) | C2B—C1B—C6B | 121.9 (6) |
O37A—C37A—C27A | 108.8 (3) | C3B—C2B—C1B | 117.2 (7) |
C47A—C37A—C27A | 109.6 (3) | C2B—C3B—C4B | 121.6 (8) |
C87A—O37A—C37A | 113.3 (3) | C5B—C4B—C3B | 120.0 (7) |
O47A—C47A—C37A | 106.8 (3) | C5B—C4B—Cl4B | 120.9 (8) |
O47A—C47A—C57A | 111.3 (3) | C3B—C4B—Cl4B | 119.1 (9) |
C37A—C47A—C57A | 109.6 (3) | C6B—C5B—C4B | 119.4 (7) |
O57A—C57A—C67A | 106.5 (3) | C5B—C6B—C1B | 119.6 (8) |
O57A—C57A—C47A | 109.8 (3) | C1B—OB—C7B | 117.4 (4) |
C67A—C57A—C47A | 114.7 (3) | OB—C7B—CB | 110.3 (5) |
O67A—C67A—C57A | 110.2 (3) | O1B—CB—O2B | 116.6 (8) |
C67A—O67A—C97A | 110.0 (3) | O1B—CB—C7B | 122.7 (7) |
C17A—O57A—C57A | 114.2 (3) | O2B—CB—C7B | 120.5 (7) |
C11A—O47A—C47A | 117.8 (3) | O1B—CB—O2D | 135.7 (8) |
OA—C1A—C2A | 124.5 (3) | O2B—CB—O2D | 37.0 (6) |
OA—C1A—C6A | 115.3 (3) | C7B—CB—O2D | 95.3 (7) |
C2A—C1A—C6A | 120.2 (3) | O2D—O2B—CB | 92.0 (10) |
C1A—C2A—C3A | 119.4 (3) | O2B—O2D—CB | 51.0 (7) |
| | | |
O47A—C11A—C21A—O21C | 69.2 (6) | C57A—C67A—O67A—C97A | −172.8 (3) |
O51A—C11A—C21A—O21C | −166.8 (5) | O46A—C17A—O57A—C57A | 62.1 (4) |
O47A—C11A—C21A—O21A | 49.7 (5) | C27A—C17A—O57A—C57A | −60.0 (3) |
O51A—C11A—C21A—O21A | 173.7 (4) | C67A—C57A—O57A—C17A | −173.4 (3) |
O47A—C11A—C21A—C31A | −62.5 (4) | C47A—C57A—O57A—C17A | 61.9 (3) |
O51A—C11A—C21A—C31A | 61.5 (4) | O51A—C11A—O47A—C47A | 102.3 (4) |
O21C—C21A—O21A—C71A | 20.6 (10) | C21A—C11A—O47A—C47A | −136.9 (3) |
C31A—C21A—O21A—C71A | −165.3 (5) | C37A—C47A—O47A—C11A | 138.2 (3) |
C11A—C21A—O21A—C71A | 77.4 (6) | C57A—C47A—O47A—C11A | −102.2 (3) |
O21A—C21A—O21C—C71C | −97.0 (16) | OA—C1A—C2A—C3A | 178.3 (4) |
C31A—C21A—O21C—C71C | −103.9 (12) | C6A—C1A—C2A—C3A | 1.0 (6) |
C11A—C21A—O21C—C71C | 133.2 (11) | C1A—C2A—C3A—C4A | −0.5 (6) |
O21C—C21A—C31A—O31A | 65.5 (6) | C2A—C3A—C4A—C5A | −0.1 (6) |
O21A—C21A—C31A—O31A | 62.8 (4) | C2A—C3A—C4A—Cl4A | 178.5 (3) |
C11A—C21A—C31A—O31A | −174.7 (4) | C3A—C4A—C5A—C6A | 0.3 (6) |
O21C—C21A—C31A—C41A | −173.6 (5) | Cl4A—C4A—C5A—C6A | −178.4 (3) |
O21A—C21A—C31A—C41A | −176.4 (4) | OA—C1A—C6A—C5A | −178.4 (3) |
C11A—C21A—C31A—C41A | −53.9 (4) | C2A—C1A—C6A—C5A | −0.9 (6) |
C21A—C31A—O31A—C81A | −126.0 (6) | C4A—C5A—C6A—C1A | 0.3 (6) |
C41A—C31A—O31A—C81A | 111.9 (6) | C2A—C1A—OA—C7A | 14.3 (5) |
O31A—C31A—C41A—O41A | −69.6 (5) | C6A—C1A—OA—C7A | −168.3 (3) |
C21A—C31A—C41A—O41A | 169.9 (3) | C1A—OA—C7A—CA | 73.2 (5) |
O31A—C31A—C41A—C51A | 169.2 (4) | OA—C7A—CA—O2C | −4.8 (12) |
C21A—C31A—C41A—C51A | 48.6 (5) | OA—C7A—CA—O2A | 17.2 (7) |
O41A—C41A—C51A—O51A | −165.4 (3) | OA—C7A—CA—O1A | −171.2 (4) |
C31A—C41A—C51A—O51A | −49.2 (4) | O47B—C11B—C21B—O21B | 51.4 (4) |
O41A—C41A—C51A—C61A | 77.0 (4) | O51B—C11B—C21B—O21B | 173.0 (3) |
C31A—C41A—C51A—C61A | −166.8 (4) | O47B—C11B—C21B—O21D | 66.1 (5) |
O51A—C51A—C61A—O61C | 71.1 (6) | O51B—C11B—C21B—O21D | −172.4 (5) |
C41A—C51A—C61A—O61C | −168.7 (5) | O47B—C11B—C21B—C31B | −64.7 (3) |
O51A—C51A—C61A—O61A | 88.6 (5) | O51B—C11B—C21B—C31B | 56.9 (3) |
C41A—C51A—C61A—O61A | −151.2 (5) | O21D—C21B—O21B—C71B | 28.9 (10) |
O61C—C61A—O61A—C91A | −70.1 (19) | C31B—C21B—O21B—C71B | −168.2 (4) |
C51A—C61A—O61A—C91A | −168.2 (9) | C11B—C21B—O21B—C71B | 71.6 (4) |
O61A—C61A—O61C—C91C | 68.6 (18) | O21B—C21B—O21D—C71D | −86.6 (14) |
C51A—C61A—O61C—C91C | 156.2 (8) | C31B—C21B—O21D—C71D | −106.6 (10) |
O47A—C11A—O51A—C51A | 56.1 (5) | C11B—C21B—O21D—C71D | 131.6 (9) |
C21A—C11A—O51A—C51A | −66.2 (4) | O21B—C21B—C31B—O31B | 64.0 (3) |
C61A—C51A—O51A—C11A | −177.3 (3) | O21D—C21B—C31B—O31B | 71.4 (6) |
C41A—C51A—O51A—C11A | 60.2 (4) | C11B—C21B—C31B—O31B | −171.9 (3) |
C51A—C41A—O41A—C12A | −87.4 (4) | O21B—C21B—C31B—C41B | −176.3 (3) |
C31A—C41A—O41A—C12A | 151.5 (4) | O21D—C21B—C31B—C41B | −168.9 (5) |
C41A—O41A—C12A—O52A | 101.1 (4) | C11B—C21B—C31B—C41B | −52.2 (3) |
C41A—O41A—C12A—C22A | −138.3 (4) | C41B—C31B—O31B—C81B | 130.2 (3) |
O41A—C12A—C22A—O22A | 50.4 (4) | C21B—C31B—O31B—C81B | −108.5 (4) |
O52A—C12A—C22A—O22A | 173.3 (3) | O31B—C31B—C41B—O41B | −69.8 (3) |
O41A—C12A—C22A—C32A | −70.1 (5) | C21B—C31B—C41B—O41B | 169.6 (2) |
O52A—C12A—C22A—C32A | 52.7 (4) | O31B—C31B—C41B—C51B | 170.6 (3) |
C32A—C22A—O22A—C72A | 179.9 (3) | C21B—C31B—C41B—C51B | 50.0 (3) |
C12A—C22A—O22A—C72A | 56.0 (4) | O41B—C41B—C51B—O51B | −169.3 (2) |
O22A—C22A—C32A—O32A | 68.4 (4) | C31B—C41B—C51B—O51B | −52.3 (4) |
C12A—C22A—C32A—O32A | −167.5 (4) | O41B—C41B—C51B—C61B | 70.5 (3) |
O22A—C22A—C32A—C42A | −170.7 (3) | C31B—C41B—C51B—C61B | −172.5 (3) |
C12A—C22A—C32A—C42A | −46.6 (4) | O51B—C51B—C61B—O61B | −60.4 (3) |
C42A—C32A—O32A—C82A | 134.3 (5) | C41B—C51B—C61B—O61B | 61.8 (4) |
C22A—C32A—O32A—C82A | −102.7 (5) | C51B—C61B—O61B—C91B | 118.3 (4) |
O32A—C32A—C42A—O42A | −70.7 (4) | O47B—C11B—O51B—C51B | 58.8 (3) |
C22A—C32A—C42A—O42A | 168.6 (3) | C21B—C11B—O51B—C51B | −62.3 (3) |
O32A—C32A—C42A—C52A | 168.9 (3) | C61B—C51B—O51B—C11B | −176.2 (3) |
C22A—C32A—C42A—C52A | 48.2 (4) | C41B—C51B—O51B—C11B | 60.0 (3) |
O42A—C42A—C52A—O52A | −175.6 (3) | C31B—C41B—O41B—C12B | 130.3 (3) |
C32A—C42A—C52A—O52A | −57.6 (4) | C51B—C41B—O41B—C12B | −109.4 (3) |
O42A—C42A—C52A—C62A | 62.3 (4) | C41B—O41B—C12B—O52B | 109.0 (3) |
C32A—C42A—C52A—C62A | −179.7 (3) | C41B—O41B—C12B—C22B | −130.2 (3) |
O52A—C52A—C62A—O62A | −63.3 (5) | O52B—C12B—C22B—O22B | −177.2 (3) |
C42A—C52A—C62A—O62A | 59.2 (5) | O41B—C12B—C22B—O22B | 60.1 (4) |
O52A—C52A—C62A—O62C | −81.0 (5) | O52B—C12B—C22B—C32B | 63.0 (3) |
C42A—C52A—C62A—O62C | 41.5 (5) | O41B—C12B—C22B—C32B | −59.7 (3) |
C52A—C62A—O62A—C92A | 169.5 (6) | C12B—C22B—O22B—C72B | 68.8 (4) |
O62C—C62A—O62A—C92A | −85.9 (15) | C32B—C22B—O22B—C72B | −170.8 (3) |
O62A—C62A—O62C—C92C | 93.2 (16) | O22B—C22B—C32B—O32B | 61.5 (3) |
C52A—C62A—O62C—C92C | 175.1 (7) | C12B—C22B—C32B—O32B | −174.2 (3) |
C62A—C52A—O52A—C12A | −164.8 (3) | O22B—C22B—C32B—C42B | 180.0 (3) |
C42A—C52A—O52A—C12A | 68.1 (4) | C12B—C22B—C32B—C42B | −55.7 (3) |
O41A—C12A—O52A—C52A | 57.4 (4) | C42B—C32B—O32B—C82B | 141.0 (3) |
C22A—C12A—O52A—C52A | −64.7 (4) | C22B—C32B—O32B—C82B | −98.6 (4) |
C32A—C42A—O42A—C13A | 126.9 (4) | O32B—C32B—C42B—O42B | −73.1 (3) |
C52A—C42A—O42A—C13A | −113.1 (4) | C22B—C32B—C42B—O42B | 166.5 (3) |
C42A—O42A—C13A—O53A | 99.6 (4) | O32B—C32B—C42B—C52B | 169.1 (3) |
C42A—O42A—C13A—C23A | −139.0 (3) | C22B—C32B—C42B—C52B | 48.7 (4) |
O42A—C13A—C23A—O23A | 57.5 (4) | O42B—C42B—C52B—O52B | −165.7 (2) |
O53A—C13A—C23A—O23A | −178.8 (3) | C32B—C42B—C52B—O52B | −47.4 (4) |
O42A—C13A—C23A—C33A | −64.8 (4) | O42B—C42B—C52B—C62B | 76.3 (3) |
O53A—C13A—C23A—C33A | 58.8 (4) | C32B—C42B—C52B—C62B | −165.4 (3) |
C33A—C23A—O23A—C73A | −161.0 (4) | O52B—C52B—C62B—O62B | 74.8 (4) |
C13A—C23A—O23A—C73A | 77.2 (4) | C42B—C52B—C62B—O62B | −163.6 (3) |
O23A—C23A—C33A—O33A | 55.3 (5) | C52B—C62B—O62B—C92B | −178.0 (4) |
C13A—C23A—C33A—O33A | 178.5 (4) | O41B—C12B—O52B—C52B | 57.0 (4) |
O23A—C23A—C33A—C43A | 176.8 (3) | C22B—C12B—O52B—C52B | −64.3 (3) |
C13A—C23A—C33A—C43A | −59.9 (4) | C62B—C52B—O52B—C12B | 177.5 (3) |
C23A—C33A—O33A—C83A | −111.2 (5) | C42B—C52B—O52B—C12B | 56.3 (4) |
C43A—C33A—O33A—C83A | 127.9 (4) | C32B—C42B—O42B—C13B | 108.7 (3) |
O33A—C33A—C43A—O43A | −61.6 (4) | C52B—C42B—O42B—C13B | −130.2 (3) |
C23A—C33A—C43A—O43A | 177.4 (3) | C42B—O42B—C13B—O53B | 92.7 (3) |
O33A—C33A—C43A—C53A | 177.9 (3) | C42B—O42B—C13B—C23B | −145.7 (3) |
C23A—C33A—C43A—C53A | 56.9 (4) | O42B—C13B—C23B—O23B | 58.4 (4) |
O43A—C43A—C53A—O53A | −174.9 (4) | O53B—C13B—C23B—O23B | −178.8 (3) |
C33A—C43A—C53A—O53A | −53.9 (5) | O42B—C13B—C23B—C33B | −65.7 (3) |
O43A—C43A—C53A—C63A | 65.7 (5) | O53B—C13B—C23B—C33B | 57.0 (4) |
C33A—C43A—C53A—C63A | −173.2 (4) | C33B—C23B—O23B—C73B | −96.5 (4) |
O53A—C53A—C63A—O63A | 77.1 (10) | C13B—C23B—O23B—C73B | 140.8 (3) |
C43A—C53A—C63A—O63A | −160.9 (10) | O23B—C23B—C33B—O33D | 57.4 (6) |
O53A—C53A—C63A—O63C | 111.0 (7) | C13B—C23B—C33B—O33D | 179.0 (5) |
C43A—C53A—C63A—O63C | −126.9 (7) | O23B—C23B—C33B—O33B | 66.6 (5) |
C53A—C63A—O63A—O63C | 88.2 (17) | C13B—C23B—C33B—O33B | −171.7 (4) |
O63C—C63A—O63A—C93A | 63.8 (19) | O23B—C23B—C33B—C43B | −177.4 (3) |
C53A—C63A—O63A—C93A | 152.0 (12) | C13B—C23B—C33B—C43B | −55.8 (4) |
C93A—O63A—O63C—C63A | −118.7 (9) | O33D—C33B—O33B—C83B | −20 (3) |
C63A—O63A—O63C—C93A | 118.7 (9) | C23B—C33B—O33B—C83B | −137.4 (6) |
C53A—C63A—O63C—O63A | −104.0 (17) | C43B—C33B—O33B—C83B | 106.3 (6) |
O63A—C63A—O63C—C93A | −68.5 (19) | O33B—C33B—O33D—C83D | 153 (4) |
C53A—C63A—O63C—C93A | −172.5 (10) | C23B—C33B—O33D—C83D | −141.3 (8) |
C63A—O63C—C93A—O63A | 56.2 (15) | C43B—C33B—O33D—C83D | 96.4 (9) |
C63A—O63A—C93A—O63C | −74.3 (17) | O33D—C33B—C43B—O43B | −58.1 (6) |
O42A—C13A—O53A—C53A | 63.6 (5) | O33B—C33B—C43B—O43B | −66.8 (5) |
C23A—C13A—O53A—C53A | −58.4 (4) | C23B—C33B—C43B—O43B | 178.8 (3) |
C63A—C53A—O53A—C13A | −179.9 (4) | O33D—C33B—C43B—C53B | −179.9 (5) |
C43A—C53A—O53A—C13A | 56.6 (5) | O33B—C33B—C43B—C53B | 171.4 (4) |
C33A—C43A—O43A—C14A | 102.1 (6) | C23B—C33B—C43B—C53B | 57.0 (4) |
C53A—C43A—O43A—C14A | −137.6 (6) | O43B—C43B—C53B—O53B | −177.8 (3) |
C43A—O43A—C14A—O54A | 86.0 (5) | C33B—C43B—C53B—O53B | −58.6 (3) |
C43A—O43A—C14A—C24A | −152.8 (6) | O43B—C43B—C53B—C63B | 63.6 (4) |
O43A—C14A—C24A—O24A | 67.0 (8) | C33B—C43B—C53B—C63B | −177.2 (3) |
O54A—C14A—C24A—O24A | −170.9 (6) | O53B—C53B—C63B—O63D | −74.3 (5) |
O43A—C14A—C24A—C34A | −66.4 (10) | C43B—C53B—C63B—O63D | 46.2 (6) |
O54A—C14A—C24A—C34A | 55.7 (7) | O53B—C53B—C63B—O63B | −60.7 (5) |
O43A—C14A—C24A—O24C | 51.0 (7) | C43B—C53B—C63B—O63B | 59.7 (5) |
O54A—C14A—C24A—O24C | 173.0 (4) | O63D—C63B—O63B—C93B | −61.1 (18) |
C34A—C24A—O24A—C74A | −95.9 (11) | C53B—C63B—O63B—C93B | −171.0 (6) |
C14A—C24A—O24A—C74A | 134.2 (10) | O63B—C63B—O63D—C93D | 82.5 (19) |
O24C—C24A—O24A—C74A | −108 (2) | C53B—C63B—O63D—C93D | 157.3 (7) |
O24A—C24A—O24C—C74C | 64.5 (16) | O42B—C13B—O53B—C53B | 61.2 (4) |
C34A—C24A—O24C—C74C | −105.0 (7) | C23B—C13B—O53B—C53B | −60.3 (4) |
C14A—C24A—O24C—C74C | 131.4 (7) | C63B—C53B—O53B—C13B | −174.3 (3) |
O24A—C24A—C34A—O34A | 71.2 (8) | C43B—C53B—O53B—C13B | 61.4 (4) |
C14A—C24A—C34A—O34A | −163.5 (6) | C53B—C43B—O43B—C14B | −90.1 (4) |
O24C—C24A—C34A—O34A | 74.8 (6) | C33B—C43B—O43B—C14B | 149.3 (3) |
O24A—C24A—C34A—C44A | −175.1 (6) | C43B—O43B—C14B—O54B | 119.1 (3) |
C14A—C24A—C34A—C44A | −49.9 (7) | C43B—O43B—C14B—C24B | −120.9 (3) |
O24C—C24A—C34A—C44A | −171.6 (4) | O43B—C14B—C24B—O24B | 53.0 (4) |
O24A—C24A—C34A—O34C | 53.9 (9) | O54B—C14B—C24B—O24B | 174.1 (3) |
C14A—C24A—C34A—O34C | 179.1 (7) | O43B—C14B—C24B—C34B | −68.4 (4) |
O24C—C24A—C34A—O34C | 57.4 (6) | O54B—C14B—C24B—C34B | 52.8 (4) |
C24A—C34A—O34A—C84A | −131.5 (7) | C34B—C24B—O24B—C74B | −148.5 (4) |
C44A—C34A—O34A—C84A | 111.1 (5) | C14B—C24B—O24B—C74B | 88.6 (5) |
O34C—C34A—O34A—C84A | −50.7 (14) | C34B—C24B—O24B—C74D | −101.9 (16) |
O34A—C34A—O34C—C84C | 115 (2) | C14B—C24B—O24B—C74D | 135.3 (16) |
C24A—C34A—O34C—C84C | −140.6 (15) | C24B—O24B—C74B—C74D | 108 (2) |
C44A—C34A—O34C—C84C | 94.3 (15) | C24B—O24B—C74D—C74B | −94.4 (17) |
O34A—C34A—C44A—O44A | −73.2 (4) | O24B—C24B—C34B—O34B | 68.3 (4) |
C24A—C34A—C44A—O44A | 169.7 (4) | C14B—C24B—C34B—O34B | −169.0 (3) |
O34C—C34A—C44A—O44A | −67.2 (6) | O24B—C24B—C34B—C44B | −171.1 (3) |
O34A—C34A—C44A—C54A | 164.5 (4) | C14B—C24B—C34B—C44B | −48.4 (4) |
C24A—C34A—C44A—C54A | 47.4 (5) | C44B—C34B—O34B—C84B | 121.0 (4) |
O34C—C34A—C44A—C54A | 170.5 (5) | C24B—C34B—O34B—C84B | −116.2 (4) |
O44A—C44A—C54A—C64C | 84.1 (8) | O34B—C34B—C44B—O44B | −68.7 (4) |
C34A—C44A—C54A—C64C | −157.5 (7) | C24B—C34B—C44B—O44B | 171.5 (3) |
O44A—C44A—C54A—O54A | −171.0 (4) | O34B—C34B—C44B—C54B | 170.0 (3) |
C34A—C44A—C54A—O54A | −52.6 (5) | C24B—C34B—C44B—C54B | 50.3 (4) |
O44A—C44A—C54A—C64A | 62.4 (6) | O44B—C44B—C54B—O54B | −174.0 (3) |
C34A—C44A—C54A—C64A | −179.2 (5) | C34B—C44B—C54B—O54B | −56.8 (3) |
C64C—C54A—C64A—O64A | −38.0 (16) | O44B—C44B—C54B—C64B | 66.5 (4) |
O54A—C54A—C64A—O64A | −81.7 (7) | C34B—C44B—C54B—C64B | −176.2 (3) |
C44A—C54A—C64A—O64A | 44.8 (8) | O54B—C54B—C64B—O64D | −68.7 (13) |
C54A—C64A—O64A—C94A | 79.2 (8) | C44B—C54B—C64B—O64D | 51.4 (13) |
O54A—C54A—C64C—O64C | −81.4 (11) | O54B—C54B—C64B—O64B | 75.6 (4) |
C44A—C54A—C64C—O64C | 33.2 (13) | C44B—C54B—C64B—O64B | −164.4 (3) |
C64A—C54A—C64C—O64C | 139 (2) | O64D—C64B—O64B—C94B | −27.9 (14) |
C54A—C64C—O64C—C94C | −160.3 (11) | C54B—C64B—O64B—C94B | −173.9 (5) |
C64C—C54A—O54A—C14A | 175.8 (7) | O64B—C64B—O64D—C94D | 50 (3) |
C44A—C54A—O54A—C14A | 60.6 (6) | C54B—C64B—O64D—C94D | −169.9 (18) |
C64A—C54A—O54A—C14A | −170.2 (5) | O43B—C14B—O54B—C54B | 56.4 (4) |
O43A—C14A—O54A—C54A | 62.4 (6) | C24B—C14B—O54B—C54B | −64.3 (4) |
C24A—C14A—O54A—C54A | −60.8 (6) | C64B—C54B—O54B—C14B | −168.0 (3) |
C54A—C44A—O44A—C15A | −86.3 (5) | C44B—C54B—O54B—C14B | 67.0 (4) |
C34A—C44A—O44A—C15A | 151.7 (4) | C34B—C44B—O44B—C15B | 136.3 (3) |
C44A—O44A—C15A—O55A | 103.2 (5) | C54B—C44B—O44B—C15B | −104.3 (3) |
C44A—O44A—C15A—C25A | −137.3 (4) | C44B—O44B—C15B—O55B | 99.8 (3) |
O44A—C15A—C25A—O25A | 60.9 (4) | C44B—O44B—C15B—C25B | −139.1 (3) |
O55A—C15A—C25A—O25A | −174.7 (4) | O44B—C15B—C25B—O25B | 54.5 (4) |
O44A—C15A—C25A—C35A | −62.2 (4) | O55B—C15B—C25B—O25B | 177.8 (2) |
O55A—C15A—C25A—C35A | 62.2 (4) | O44B—C15B—C25B—C35B | −66.1 (4) |
O44A—C15A—C25A—O25C | 46.4 (7) | O55B—C15B—C25B—C35B | 57.3 (3) |
O55A—C15A—C25A—O25C | 170.9 (7) | C35B—C25B—O25B—C75B | −164.5 (3) |
C15A—C25A—O25A—C75A | 135.3 (4) | C15B—C25B—O25B—C75B | 72.7 (4) |
C35A—C25A—O25A—C75A | −104.1 (5) | O25B—C25B—C35B—O35B | 66.8 (3) |
O25C—C25A—O25A—C75A | −89.1 (18) | C15B—C25B—C35B—O35B | −169.2 (3) |
O25A—C25A—O25C—C75C | 35.5 (15) | O25B—C25B—C35B—C45B | −173.3 (3) |
C15A—C25A—O25C—C75C | 85.8 (12) | C15B—C25B—C35B—C45B | −49.3 (4) |
C35A—C25A—O25C—C75C | −158.3 (11) | C45B—C35B—O35B—C85B | 139.5 (3) |
O25A—C25A—C35A—O35A | 69.1 (4) | C25B—C35B—O35B—C85B | −98.3 (3) |
C15A—C25A—C35A—O35A | −171.4 (3) | O35B—C35B—C45B—O45B | −74.7 (3) |
O25C—C25A—C35A—O35A | 64.5 (6) | C25B—C35B—C45B—O45B | 164.3 (2) |
O25A—C25A—C35A—C45A | −169.8 (4) | O35B—C35B—C45B—C55B | 166.7 (2) |
C15A—C25A—C35A—C45A | −50.4 (5) | C25B—C35B—C45B—C55B | 45.8 (3) |
O25C—C25A—C35A—C45A | −174.5 (6) | O45B—C45B—C55B—O55B | −167.8 (3) |
C45A—C35A—O35A—C85A | 100.2 (4) | C35B—C45B—C55B—O55B | −50.1 (4) |
C25A—C35A—O35A—C85A | −137.8 (4) | O45B—C45B—C55B—C65B | 71.2 (3) |
O35A—C35A—C45A—O45A | −76.3 (4) | C35B—C45B—C55B—C65B | −171.1 (3) |
C25A—C35A—C45A—O45A | 165.1 (3) | O55B—C55B—C65B—O65B | −64.9 (3) |
O35A—C35A—C45A—C55A | 160.9 (4) | C45B—C55B—C65B—O65B | 58.2 (4) |
C25A—C35A—C45A—C55A | 42.2 (5) | C55B—C65B—O65B—C95B | 179.3 (3) |
O45A—C45A—C55A—O55A | −162.4 (4) | O44B—C15B—O55B—C55B | 57.9 (4) |
C35A—C45A—C55A—O55A | −46.3 (6) | C25B—C15B—O55B—C55B | −64.1 (3) |
O45A—C45A—C55A—C65C | 65.4 (9) | C65B—C55B—O55B—C15B | −173.7 (3) |
C35A—C45A—C55A—C65C | −178.5 (8) | C45B—C55B—O55B—C15B | 60.8 (4) |
O45A—C45A—C55A—C65A | 86.2 (5) | C35B—C45B—O45B—C16B | 123.4 (3) |
C35A—C45A—C55A—C65A | −157.7 (4) | C55B—C45B—O45B—C16B | −115.1 (3) |
O55A—C55A—C65A—O65A | 56.4 (7) | C45B—O45B—C16B—O56B | 101.1 (3) |
C65C—C55A—C65A—O65A | −50.2 (12) | C45B—O45B—C16B—C26B | −139.4 (3) |
C45A—C55A—C65A—O65A | 171.7 (5) | O45B—C16B—C26B—O26B | 59.8 (3) |
C55A—C65A—O65A—C95A | −99.0 (7) | O56B—C16B—C26B—O26B | −178.4 (3) |
O55A—C55A—C65C—O65C | −69.5 (11) | O45B—C16B—C26B—C36B | −61.1 (3) |
C45A—C55A—C65C—O65C | 62.6 (12) | O56B—C16B—C26B—C36B | 60.8 (3) |
C65A—C55A—C65C—O65C | 11.7 (9) | C36B—C26B—O26B—C76B | −165.7 (3) |
O55A—C55A—C65C—O65E | 60.3 (18) | C16B—C26B—O26B—C76B | 72.9 (4) |
C45A—C55A—C65C—O65E | −167.6 (15) | C36B—C26B—O26B—C76D | −159.8 (9) |
C65A—C55A—C65C—O65E | 142 (2) | C16B—C26B—O26B—C76D | 78.7 (9) |
O65E—C65C—O65C—C95C | −36 (2) | O26B—C26B—C36B—O36B | 55.4 (3) |
C55A—C65C—O65C—C95C | 89.8 (14) | C16B—C26B—C36B—O36B | 179.8 (3) |
O65C—C65C—O65E—C95E | −42 (3) | O26B—C26B—C36B—C46B | 174.9 (3) |
C55A—C65C—O65E—C95E | −164 (2) | C16B—C26B—C36B—C46B | −60.7 (3) |
C65C—C55A—O55A—C15A | −157.5 (7) | C26B—C36B—O36B—C86B | −106.7 (3) |
C45A—C55A—O55A—C15A | 63.3 (6) | C46B—C36B—O36B—C86B | 134.5 (3) |
C65A—C55A—O55A—C15A | 175.9 (5) | O36B—C36B—C46B—O46B | −62.6 (3) |
O44A—C15A—O55A—C55A | 50.4 (6) | C26B—C36B—C46B—O46B | 177.1 (2) |
C25A—C15A—O55A—C55A | −71.9 (6) | O36B—C36B—C46B—C56B | 177.3 (2) |
C55A—C45A—O45A—C16A | −75.3 (5) | C26B—C36B—C46B—C56B | 57.0 (3) |
C35A—C45A—O45A—C16A | 162.7 (4) | O46B—C46B—C56B—O56B | −173.5 (2) |
C45A—O45A—C16A—O56A | 107.0 (4) | C36B—C46B—C56B—O56B | −54.0 (3) |
C45A—O45A—C16A—C26A | −133.3 (4) | O46B—C46B—C56B—C66B | 70.4 (3) |
O45A—C16A—C26A—O26A | 54.8 (4) | C36B—C46B—C56B—C66B | −170.1 (3) |
O56A—C16A—C26A—O26A | 176.4 (3) | O56B—C56B—C66B—O66B | 75.0 (3) |
O45A—C16A—C26A—C36A | −66.1 (4) | C46B—C56B—C66B—O66B | −165.6 (3) |
O56A—C16A—C26A—C36A | 55.5 (4) | C56B—C66B—O66B—C96B | −170.6 (5) |
C36A—C26A—O26A—C76C | −176.9 (17) | C56B—C66B—O66B—C96D | −149.6 (9) |
C16A—C26A—O26A—C76C | 61.1 (17) | C66B—O66B—C96B—C96D | 78 (2) |
C36A—C26A—O26A—C76A | −146.2 (8) | C66B—O66B—C96D—C96B | −109 (2) |
C16A—C26A—O26A—C76A | 91.7 (8) | O45B—C16B—O56B—C56B | 59.7 (3) |
C26A—O26A—C76A—C76C | −121 (3) | C26B—C16B—O56B—C56B | −60.3 (3) |
C26A—O26A—C76C—C76A | 73 (3) | C66B—C56B—O56B—C16B | 177.7 (3) |
O26A—C26A—C36A—O36A | 63.1 (4) | C46B—C56B—O56B—C16B | 57.8 (3) |
C16A—C26A—C36A—O36A | −175.2 (3) | C36B—C46B—O46B—C17B | 118.0 (3) |
O26A—C26A—C36A—C46A | −175.1 (3) | C56B—C46B—O46B—C17B | −122.4 (3) |
C16A—C26A—C36A—C46A | −53.3 (4) | C46B—O46B—C17B—O57B | 96.9 (3) |
C26A—C36A—O36A—C86A | −121.3 (3) | C46B—O46B—C17B—C27B | −141.9 (3) |
C46A—C36A—O36A—C86A | 117.1 (3) | O46B—C17B—C27B—O27B | 53.6 (3) |
O36A—C36A—C46A—O46A | −66.3 (3) | O57B—C17B—C27B—O27B | 176.5 (2) |
C26A—C36A—C46A—O46A | 173.4 (3) | O46B—C17B—C27B—C37B | −69.5 (3) |
O36A—C36A—C46A—C56A | 175.5 (3) | O57B—C17B—C27B—C37B | 53.4 (3) |
C26A—C36A—C46A—C56A | 55.2 (4) | C37B—C27B—O27B—C77B | −146.2 (3) |
O46A—C46A—C56A—O56A | 179.8 (3) | C17B—C27B—O27B—C77B | 88.1 (3) |
C36A—C46A—C56A—O56A | −60.5 (4) | O27B—C27B—C37B—O37B | 64.8 (3) |
O46A—C46A—C56A—C66A | 57.5 (4) | C17B—C27B—C37B—O37B | −169.5 (3) |
C36A—C46A—C56A—C66A | 177.2 (4) | O27B—C27B—C37B—C47B | −175.9 (2) |
O56A—C56A—C66A—O66A | −66.2 (5) | C17B—C27B—C37B—C47B | −50.2 (3) |
C46A—C56A—C66A—O66A | 55.9 (6) | C47B—C37B—O37B—C87B | 117.8 (3) |
O56A—C56A—C66A—O66C | −64.3 (5) | C27B—C37B—O37B—C87B | −122.4 (3) |
C46A—C56A—C66A—O66C | 57.9 (6) | O37B—C37B—C47B—O47B | −69.6 (3) |
C56A—C66A—O66A—C96A | 179.4 (6) | C27B—C37B—C47B—O47B | 172.2 (2) |
O66C—C66A—O66A—C96A | 172 (2) | O37B—C37B—C47B—C57B | 169.6 (2) |
O66A—C66A—O66C—C96C | −10.2 (18) | C27B—C37B—C47B—C57B | 51.4 (3) |
C56A—C66A—O66C—C96C | 176.3 (8) | O47B—C47B—C57B—O57B | −176.0 (2) |
O45A—C16A—O56A—C56A | 56.5 (4) | C37B—C47B—C57B—O57B | −57.8 (3) |
C26A—C16A—O56A—C56A | −63.4 (4) | O47B—C47B—C57B—C67B | 63.6 (3) |
C66A—C56A—O56A—C16A | −166.2 (4) | C37B—C47B—C57B—C67B | −178.1 (3) |
C46A—C56A—O56A—C16A | 67.5 (4) | O57B—C57B—C67B—O67B | −68.3 (3) |
C56A—C46A—O46A—C17A | −152.7 (3) | C47B—C57B—C67B—O67B | 53.2 (4) |
C36A—C46A—O46A—C17A | 89.8 (3) | C57B—C67B—O67B—C97B | −178.1 (4) |
C46A—O46A—C17A—O57A | 71.3 (3) | O46B—C17B—O57B—C57B | 61.2 (3) |
C46A—O46A—C17A—C27A | −166.3 (3) | C27B—C17B—O57B—C57B | −61.1 (3) |
O57A—C17A—C27A—O27A | 177.0 (2) | C67B—C57B—O57B—C17B | −171.4 (2) |
O46A—C17A—C27A—O27A | 53.2 (3) | C47B—C57B—O57B—C17B | 64.4 (3) |
O57A—C17A—C27A—C37A | 54.3 (3) | O51B—C11B—O47B—C47B | 117.2 (3) |
O46A—C17A—C27A—C37A | −69.4 (3) | C21B—C11B—O47B—C47B | −121.9 (3) |
C17A—C27A—O27A—C77A | 126.5 (4) | C37B—C47B—O47B—C11B | 143.5 (3) |
C37A—C27A—O27A—C77A | −109.8 (4) | C57B—C47B—O47B—C11B | −96.5 (3) |
C17A—C27A—O27A—C77C | 162.9 (14) | OB—C1B—C2B—C3B | −178.9 (7) |
C37A—C27A—O27A—C77C | −73.4 (14) | C6B—C1B—C2B—C3B | −5.5 (11) |
C27A—O27A—C77A—C77C | 114 (2) | C1B—C2B—C3B—C4B | 0.3 (13) |
C27A—O27A—C77C—C77A | −82.6 (19) | C2B—C3B—C4B—C5B | 2.1 (15) |
O27A—C27A—C37A—O37A | 65.2 (3) | C2B—C3B—C4B—Cl4B | 179.2 (7) |
C17A—C27A—C37A—O37A | −172.4 (3) | C3B—C4B—C5B—C6B | 0.6 (14) |
O27A—C27A—C37A—C47A | −174.5 (3) | Cl4B—C4B—C5B—C6B | −176.5 (7) |
C17A—C27A—C37A—C47A | −52.2 (3) | C4B—C5B—C6B—C1B | −5.6 (13) |
C47A—C37A—O37A—C87A | 113.2 (3) | OB—C1B—C6B—C5B | −177.7 (7) |
C27A—C37A—O37A—C87A | −126.8 (3) | C2B—C1B—C6B—C5B | 8.3 (12) |
O37A—C37A—C47A—O47A | −66.9 (3) | C2B—C1B—OB—C7B | −9.2 (10) |
C27A—C37A—C47A—O47A | 173.6 (3) | C6B—C1B—OB—C7B | 176.9 (6) |
O37A—C37A—C47A—C57A | 172.3 (3) | C1B—OB—C7B—CB | −69.1 (7) |
C27A—C37A—C47A—C57A | 52.8 (3) | OB—C7B—CB—O1B | −29.3 (10) |
O47A—C47A—C57A—O57A | −174.9 (3) | OB—C7B—CB—O2B | 145.7 (6) |
C37A—C47A—C57A—O57A | −57.0 (3) | OB—C7B—CB—O2D | 174.6 (6) |
O47A—C47A—C57A—C67A | 65.2 (4) | O1B—CB—O2B—O2D | −131.6 (11) |
C37A—C47A—C57A—C67A | −176.8 (3) | C7B—CB—O2B—O2D | 53.1 (11) |
O57A—C57A—C67A—O67A | −74.1 (4) | O1B—CB—O2D—O2B | 73.0 (15) |
C47A—C57A—C67A—O67A | 47.5 (4) | C7B—CB—O2D—O2B | −136.2 (9) |
Experimental details
| (4cpa) | (trip04e) |
Crystal data |
Chemical formula | C50H77ClO55.25 | C141.50H238Cl2O80 |
Mr | 1597.57 | 3290.22 |
Crystal system, space group | Monoclinic, C2 | Monoclinic, P21 |
Temperature (K) | 293 | 293 |
a, b, c (Å) | 18.998 (9), 24.82 (1), 16.662 (7) | 10.926 (2), 25.284 (5), 29.954 (6) |
β (°) | 105.29 (3) | 92.86 (3) |
V (Å3) | 7578 (6) | 8265 (3) |
Z | 4 | 2 |
Radiation type | Cu Kα | Synchrotron, λ = 0.80150 Å |
µ (mm−1) | 1.46 | 0.14 |
Crystal size (mm) | × × | × × |
|
Data collection |
Diffractometer | ? | ? |
Absorption correction | – | – |
No. of measured, independent and observed [I > 2σ(I)] reflections | 5632, 5472, 3104 | 20382, 20382, 19350 |
Rint | 0.116 | 0.000 |
θmax (°) | 58.4 | 32.8 |
(sin θ/λ)max (Å−1) | 0.552 | 0.676 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.123, 0.399, 1.46 | 0.078, 0.231, 1.15 |
No. of reflections | 5472 | 20382 |
No. of parameters | 778 | 2594 |
No. of restraints | 24 | 1 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement | H atoms treated by a mixture of independent and constrained refinement |
(Δ/σ)max | 0.174 | 0.913 |
Δρmax, Δρmin (e Å−3) | 0.70, −0.53 | 0.94, −0.67 |
Absolute structure | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack H D (1983), Acta Cryst. A39, 876-881 |
Absolute structure parameter | 0.08 (18) | 0.02 (10) |