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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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768105004106/ns5002sup1.cif
Contains datablocks 4cpa, trip04e, global

fcf

Structure factor file (CIF format) https://doi.org/10.1107/S0108768105004106/ns50024cpasup2.fcf
Contains datablock 4cpa

fcf

Structure factor file (CIF format) https://doi.org/10.1107/S0108768105004106/ns5002trip04esup3.fcf
Contains datablock trip04e

CCDC references: 268168; 268169

Computing details top

For both compounds, program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
[Figure 8]
[Figure 9]
[Figure 10]
(4cpa) (4-chlorophenoxy) acetic acid/beta-Cyclodextrin complex top
Crystal data top
C50H77ClO55.25Z = 4
Mr = 1597.57F(000) = 3344
Monoclinic, C2Dx = 1.400 Mg m3
a = 18.998 (9) ÅCu Kα radiation, λ = 1.54180 Å
b = 24.82 (1) ŵ = 1.46 mm1
c = 16.662 (7) ÅT = 293 K
β = 105.29 (3)° × × mm
V = 7578 (6) Å3
Data collection top
Radiation source: fine-focus sealed tubeRint = 0.116
Graphite monochromatorθmax = 58.4°, θmin = 2.8°
5632 measured reflectionsh = 420
5472 independent reflectionsk = 427
3104 reflections with I > 2σ(I)l = 1817
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.123H 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 reflectionsΔρmax = 0.70 e Å3
778 parametersΔρmin = 0.53 e Å3
24 restraintsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.08 (18)
Crystal data top
C50H77ClO55.25V = 7578 (6) Å3
Mr = 1597.57Z = 4
Monoclinic, C2Cu Kα radiation
a = 18.998 (9) ŵ = 1.46 mm1
b = 24.82 (1) ÅT = 293 K
c = 16.662 (7) Å × × mm
β = 105.29 (3)°
Data collection top
5632 measured reflectionsRint = 0.116
5472 independent reflectionsθmax = 58.4°
3104 reflections with I > 2σ(I)
Refinement top
R[F2 > 2σ(F2)] = 0.123H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.399(Δ/σ)max = 0.174
S = 1.46Δρmax = 0.70 e Å3
5472 reflectionsΔρmin = 0.53 e Å3
778 parametersAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
24 restraintsAbsolute 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
xyzUiso*/UeqOcc. (<1)
C110.5648 (12)0.2511 (10)0.7387 (12)0.064 (6)
H110.59040.21650.74450.077*
C210.4923 (11)0.2451 (8)0.6759 (12)0.054 (5)*
H210.46750.21410.69260.065*
O210.5014 (8)0.2340 (7)0.5964 (8)0.067 (4)
C310.4457 (9)0.2932 (8)0.6753 (11)0.044 (4)*
H310.46860.32350.65430.053*
O310.3745 (7)0.2856 (6)0.6192 (8)0.061 (4)
C410.4407 (9)0.3076 (7)0.7595 (10)0.040 (4)
H410.41820.27800.78280.048*
C510.5190 (10)0.3189 (8)0.8160 (11)0.044 (4)*
H510.54290.34820.79380.053*
C610.5209 (11)0.3283 (8)0.9043 (13)0.055 (5)*
O610.5923 (8)0.3449 (7)0.9478 (8)0.071 (4)
O410.3963 (7)0.3569 (5)0.7550 (7)0.045 (3)
O510.5572 (7)0.2664 (6)0.8151 (7)0.056 (3)
C120.3369 (11)0.3558 (8)0.7891 (12)0.053 (5)
H120.32700.31840.80150.064*
C220.2723 (10)0.3774 (8)0.7207 (12)0.047 (5)*
H220.22990.37630.74370.057*
O220.2565 (7)0.3428 (6)0.6527 (8)0.061 (4)
C320.2843 (11)0.4344 (8)0.7056 (12)0.050 (5)*
H320.32540.43610.68040.060*
O320.2221 (8)0.4573 (6)0.6468 (7)0.059 (4)
C420.3035 (13)0.4688 (7)0.7814 (12)0.060 (6)
H420.25900.47200.80020.072*
C520.3608 (10)0.4426 (7)0.8535 (11)0.043 (4)*
H520.40730.44520.83850.052*
C620.3723 (11)0.4702 (8)0.9331 (12)0.052 (5)*
H62A0.38540.50740.92650.062*
H62B0.32690.47020.94940.062*
O620.4281 (8)0.4459 (6)0.9978 (8)0.061 (4)
O420.3209 (7)0.5199 (5)0.7631 (8)0.052 (3)
O520.3480 (7)0.3862 (6)0.8612 (8)0.062 (4)
C130.2836 (10)0.5637 (8)0.7820 (10)0.043 (4)
H130.24000.55130.79750.051*
C230.2601 (11)0.6009 (9)0.7030 (13)0.053 (5)*
H230.23340.63230.71520.064*
O230.2163 (7)0.5720 (5)0.6357 (8)0.054 (3)
C330.3301 (10)0.6193 (7)0.6805 (11)0.043 (4)*
H330.35630.58820.66660.051*
O330.3121 (7)0.6556 (6)0.6131 (7)0.059 (4)
C430.3781 (10)0.6500 (7)0.7538 (10)0.040 (4)
H430.35390.68360.76200.048*
C530.3949 (10)0.6165 (8)0.8344 (11)0.046 (4)*
H530.42570.58570.82930.056*
C630.4301 (11)0.6477 (8)0.9106 (13)0.055 (5)*
H63A0.43280.62510.95890.066*
H63B0.47960.65650.90970.066*
O630.3932 (9)0.6957 (7)0.9194 (10)0.081 (5)
O430.4460 (6)0.6619 (5)0.7379 (7)0.041 (3)
O530.3256 (6)0.5973 (5)0.8462 (6)0.045 (3)
C140.4715 (10)0.7154 (8)0.7465 (10)0.044 (4)
H140.43420.73770.76130.053*
C240.4826 (9)0.7361 (8)0.6682 (11)0.044 (4)*
H240.49700.77410.67530.053*
O240.4188 (7)0.7311 (6)0.6015 (7)0.056 (3)
C340.5446 (10)0.7030 (8)0.6454 (11)0.045 (4)*
H340.52810.66560.63640.055*
O340.5573 (7)0.7212 (8)0.5728 (7)0.067 (4)
C440.6114 (9)0.7039 (7)0.7197 (10)0.038 (4)
H440.62850.74130.72520.046*
C540.5959 (10)0.6901 (8)0.7992 (11)0.048 (5)*
H540.58070.65230.79560.057*
C640.6603 (12)0.6957 (9)0.8768 (14)0.061 (5)*
O64A0.678 (2)0.7557 (17)0.885 (3)0.080 (14)*0.54
O64B0.694 (2)0.7451 (14)0.874 (2)0.048 (10)*0.46
O440.6689 (7)0.6728 (6)0.7003 (7)0.053 (3)
O540.5383 (7)0.7202 (5)0.8125 (8)0.052 (3)
C150.7362 (11)0.6941 (7)0.7061 (12)0.051 (5)
H150.73590.73270.71840.061*
C250.7591 (11)0.6853 (8)0.6238 (12)0.052 (5)*
H250.80760.70090.62980.063*
O250.7059 (7)0.7138 (5)0.5569 (7)0.053 (3)
C350.7616 (10)0.6273 (7)0.6068 (11)0.045 (4)*
H350.71310.61140.59950.053*
O350.7856 (7)0.6193 (5)0.5332 (7)0.052 (3)
C450.8165 (10)0.6004 (7)0.6811 (11)0.044 (4)
H450.86530.61520.68640.053*
C550.7935 (11)0.6121 (8)0.7602 (12)0.053 (5)*
H550.74520.59610.75450.064*
C650.8473 (14)0.5868 (11)0.8371 (16)0.075 (7)*
H65A0.83060.59380.88640.090*
H65B0.84920.54810.82990.090*
O650.9182 (11)0.6093 (10)0.8475 (11)0.114 (7)
O450.8167 (6)0.5439 (5)0.6641 (7)0.047 (3)
O550.7888 (6)0.6666 (6)0.7737 (7)0.051 (3)
C160.8857 (11)0.5192 (8)0.6675 (13)0.058 (5)
H160.92280.54700.66960.069*
C260.8754 (12)0.4861 (9)0.5892 (13)0.060 (5)*
H260.92210.46870.59120.072*
O260.8571 (8)0.5197 (5)0.5163 (8)0.061 (4)
C360.8195 (10)0.4419 (7)0.5859 (11)0.044 (4)*
H360.77150.45750.58290.052*
O360.8165 (8)0.4090 (6)0.5147 (8)0.058 (4)
C460.8452 (11)0.4072 (8)0.6642 (11)0.054 (5)
H460.89080.38870.66420.065*
C560.8558 (11)0.4418 (8)0.7422 (12)0.055 (5)*
H560.80900.45740.74450.066*
C660.8909 (18)0.4141 (13)0.8234 (19)0.094 (8)*
H66A0.85720.38600.82940.112*
H66B0.93360.39590.81500.112*
O660.9103 (16)0.4351 (12)0.8893 (13)0.151 (11)
O460.7904 (6)0.3697 (5)0.6635 (7)0.043 (3)
O560.9074 (8)0.4850 (7)0.7386 (7)0.072 (4)
C170.8070 (10)0.3132 (7)0.6683 (10)0.042 (4)
H170.85630.30840.66150.051*
C270.7557 (10)0.2850 (8)0.6002 (12)0.053 (5)*
H270.76730.24650.60600.063*
O270.7596 (7)0.3005 (6)0.5232 (7)0.053 (3)
C370.6792 (10)0.2923 (8)0.6080 (12)0.050 (5)*
H370.66660.33060.60150.060*
O370.6279 (7)0.2630 (6)0.5474 (7)0.056 (4)
C470.6744 (9)0.2743 (9)0.6924 (10)0.048 (5)
H470.67830.23490.69520.057*
C570.7349 (9)0.2983 (7)0.7635 (11)0.042 (4)*
H570.72440.33670.76740.050*
C670.7426 (11)0.2737 (8)0.8479 (12)0.051 (5)*
H67A0.78520.28900.88660.061*
H67B0.70030.28360.86700.061*
O670.7488 (9)0.2204 (6)0.8500 (8)0.068 (4)
O470.6055 (6)0.2896 (5)0.7048 (6)0.041 (3)
O570.8063 (7)0.2937 (5)0.7489 (8)0.055 (3)
C1A0.5730 (15)0.4816 (11)0.6859 (14)0.052 (8)*0.64
C2A0.5959 (19)0.4393 (9)0.644 (2)0.13 (2)*0.64
C3A0.618 (2)0.4492 (11)0.573 (2)0.084 (13)*0.64
C4A0.6172 (18)0.5015 (13)0.5424 (15)0.11 (2)*0.64
C5A0.5942 (17)0.5438 (9)0.5839 (17)0.061 (9)*0.64
C6A0.5721 (16)0.5339 (10)0.6557 (17)0.094 (19)*0.64
C1B0.580 (4)0.466 (2)0.688 (3)0.27 (12)*0.36
C2B0.583 (4)0.4266 (18)0.629 (3)0.09 (3)*0.36
C3B0.593 (3)0.4409 (19)0.553 (3)0.054 (16)*0.36
C4B0.601 (5)0.495 (2)0.534 (3)0.10 (4)*0.36
C5B0.599 (5)0.5344 (18)0.592 (4)0.37 (18)*0.36
C6B0.589 (3)0.520 (2)0.669 (3)0.050 (15)*0.36
ClA0.6294 (8)0.5105 (7)0.4483 (9)0.109 (4)*0.64
ClB0.6102 (17)0.4858 (15)0.4295 (18)0.129 (9)*0.36
OB0.584 (3)0.455 (2)0.769 (3)0.078 (17)*0.36
OA0.5589 (18)0.4678 (13)0.7587 (17)0.078 (9)*0.64
C7A0.542 (2)0.504 (2)0.809 (3)0.09 (2)*0.64
C7B0.555 (4)0.490 (3)0.816 (5)0.10 (4)*0.36
C0.615 (3)0.532 (2)0.863 (3)0.19 (2)*
O10.676 (2)0.5092 (17)0.862 (2)0.197 (14)*
O2B0.629 (4)0.572 (2)0.895 (4)0.12 (2)*0.36
O2A0.585 (3)0.565 (2)0.909 (3)0.18 (2)*0.64
OW10.00000.389 (3)0.50000.15 (3)*0.52
OW20.00000.001 (6)0.50000.17 (5)*0.32
OW30.053 (3)0.374 (2)0.744 (4)0.30 (3)
OW40.1064 (17)0.3297 (13)0.594 (3)0.185 (15)
OW50.349 (2)0.0015 (13)0.094 (3)0.195 (14)
OW60.080 (4)0.480 (3)0.736 (4)0.21 (3)*0.58
OW70.058 (4)0.299 (3)0.071 (4)0.109 (19)*0.33
OW80.041 (5)0.522 (4)0.541 (6)0.16 (3)*0.33
OW90.061 (3)0.336 (3)0.468 (4)0.039 (15)*0.17
OWO10.2965 (15)0.3973 (11)0.1090 (18)0.138 (9)
OWO20.2397 (18)0.0817 (16)0.0144 (16)0.182 (15)
OW610.3380 (11)0.2601 (12)0.9564 (16)0.140 (10)
OW630.00000.264 (2)0.00000.145 (16)*0.82
OW640.101 (3)0.3349 (13)0.898 (3)0.214 (18)
OW650.439 (3)0.1961 (14)0.939 (4)0.43 (6)
OW660.036 (5)0.365 (2)0.024 (3)0.18 (3)0.50
OW670.3407 (13)0.1644 (16)0.0825 (15)0.174 (15)
OW210.4163 (18)0.1479 (15)0.512 (2)0.181 (14)
OW230.424 (2)0.111 (3)0.356 (4)0.31 (4)
OW260.085 (4)0.494 (3)0.598 (5)0.18 (3)*0.46
OW110.4912 (16)0.0243 (13)0.0757 (17)0.153 (10)
OW120.458 (3)0.128 (3)0.194 (2)0.34 (4)
OW130.166 (2)0.4135 (13)0.002 (2)0.194 (15)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C110.071 (14)0.079 (15)0.031 (11)0.007 (12)0.007 (10)0.014 (10)
O210.063 (8)0.100 (12)0.034 (7)0.005 (8)0.008 (6)0.027 (8)
O310.048 (7)0.086 (10)0.037 (7)0.008 (7)0.009 (6)0.004 (7)
C410.047 (10)0.034 (9)0.025 (8)0.006 (8)0.011 (7)0.014 (7)
O610.060 (8)0.095 (12)0.043 (8)0.003 (8)0.012 (7)0.024 (8)
O410.049 (7)0.059 (8)0.029 (6)0.004 (6)0.012 (6)0.006 (6)
O510.063 (8)0.075 (9)0.028 (7)0.018 (7)0.011 (6)0.013 (6)
C120.063 (13)0.040 (10)0.043 (11)0.005 (9)0.010 (10)0.026 (9)
O220.061 (8)0.085 (10)0.030 (7)0.011 (7)0.001 (6)0.013 (7)
O320.071 (9)0.061 (8)0.028 (6)0.020 (7)0.016 (6)0.013 (6)
C420.087 (15)0.040 (12)0.033 (10)0.008 (10)0.019 (10)0.013 (9)
O620.071 (9)0.058 (8)0.040 (7)0.005 (7)0.011 (6)0.008 (6)
O420.054 (8)0.047 (8)0.051 (8)0.007 (6)0.006 (6)0.023 (6)
O520.053 (8)0.088 (11)0.037 (7)0.006 (7)0.002 (6)0.011 (7)
C130.047 (10)0.056 (12)0.029 (9)0.010 (9)0.018 (8)0.010 (8)
O230.048 (7)0.059 (8)0.042 (7)0.019 (6)0.011 (6)0.001 (6)
O330.060 (8)0.068 (9)0.030 (6)0.007 (7)0.021 (6)0.022 (6)
C430.052 (11)0.041 (10)0.024 (9)0.000 (8)0.003 (8)0.004 (7)
O630.081 (10)0.086 (11)0.060 (9)0.003 (9)0.011 (8)0.020 (9)
O430.046 (7)0.046 (7)0.032 (6)0.006 (6)0.010 (5)0.003 (5)
O530.051 (7)0.064 (8)0.016 (5)0.006 (6)0.000 (5)0.007 (6)
C140.045 (10)0.054 (12)0.023 (8)0.004 (9)0.011 (7)0.009 (8)
O240.059 (8)0.069 (9)0.034 (7)0.005 (7)0.002 (6)0.010 (6)
O340.046 (7)0.127 (14)0.024 (6)0.000 (8)0.004 (5)0.004 (8)
C440.040 (9)0.049 (10)0.023 (8)0.004 (8)0.004 (7)0.018 (8)
O440.041 (7)0.071 (9)0.040 (7)0.002 (7)0.002 (5)0.004 (7)
O540.046 (7)0.063 (8)0.041 (7)0.005 (6)0.000 (6)0.015 (7)
C150.065 (13)0.024 (9)0.057 (12)0.002 (9)0.004 (10)0.011 (9)
O250.065 (8)0.055 (8)0.033 (6)0.000 (7)0.004 (6)0.020 (6)
O350.065 (8)0.054 (8)0.035 (6)0.012 (6)0.009 (6)0.004 (6)
C450.045 (10)0.042 (10)0.036 (10)0.004 (8)0.007 (8)0.016 (8)
O650.103 (14)0.145 (19)0.064 (11)0.019 (13)0.033 (10)0.002 (12)
O450.044 (7)0.051 (7)0.036 (7)0.001 (6)0.007 (5)0.005 (6)
O550.047 (7)0.083 (10)0.016 (5)0.007 (7)0.002 (5)0.004 (6)
C160.051 (12)0.046 (11)0.065 (13)0.018 (10)0.003 (10)0.006 (10)
O260.077 (9)0.042 (7)0.052 (8)0.000 (7)0.001 (7)0.022 (6)
O360.077 (9)0.053 (8)0.040 (7)0.008 (7)0.008 (7)0.006 (6)
C460.059 (12)0.055 (12)0.031 (10)0.005 (10)0.019 (9)0.009 (9)
O660.18 (2)0.17 (2)0.061 (12)0.04 (2)0.047 (13)0.019 (14)
O460.047 (7)0.045 (7)0.031 (6)0.002 (6)0.001 (5)0.006 (5)
O560.084 (10)0.085 (10)0.022 (6)0.017 (8)0.031 (7)0.016 (7)
C170.056 (11)0.036 (9)0.033 (10)0.004 (8)0.009 (8)0.024 (8)
O270.060 (8)0.075 (9)0.035 (7)0.008 (7)0.030 (6)0.008 (6)
O370.048 (7)0.088 (10)0.033 (7)0.018 (7)0.012 (6)0.019 (7)
C470.042 (10)0.082 (14)0.020 (9)0.004 (10)0.009 (7)0.023 (9)
O670.088 (10)0.076 (10)0.036 (7)0.001 (8)0.009 (7)0.022 (7)
O470.045 (7)0.060 (8)0.020 (6)0.003 (6)0.012 (5)0.007 (6)
O570.049 (7)0.056 (8)0.045 (7)0.018 (6)0.012 (6)0.010 (6)
OW30.22 (5)0.19 (4)0.45 (9)0.05 (3)0.01 (5)0.07 (5)
OW40.13 (2)0.14 (2)0.25 (4)0.045 (18)0.01 (2)0.02 (2)
OW50.22 (4)0.13 (3)0.24 (4)0.03 (2)0.07 (3)0.02 (2)
OWO10.16 (2)0.131 (19)0.16 (2)0.018 (17)0.10 (2)0.027 (18)
OWO20.19 (3)0.25 (4)0.089 (17)0.10 (3)0.006 (17)0.04 (2)
OW610.080 (13)0.17 (2)0.14 (2)0.025 (15)0.021 (13)0.016 (18)
OW640.30 (5)0.12 (2)0.22 (4)0.05 (3)0.08 (3)0.07 (2)
OW650.31 (5)0.12 (3)0.62 (10)0.10 (3)0.31 (6)0.20 (4)
OW660.33 (9)0.12 (4)0.11 (4)0.06 (5)0.09 (5)0.00 (3)
OW670.103 (17)0.32 (4)0.106 (17)0.04 (2)0.047 (14)0.09 (2)
OW210.18 (3)0.18 (3)0.21 (3)0.03 (2)0.12 (3)0.05 (3)
OW230.20 (4)0.40 (8)0.37 (7)0.16 (5)0.14 (5)0.23 (7)
OW110.14 (2)0.16 (3)0.13 (2)0.009 (19)0.008 (17)0.020 (19)
OW120.28 (5)0.59 (11)0.13 (3)0.28 (6)0.05 (3)0.06 (4)
OW130.24 (4)0.12 (2)0.20 (3)0.03 (2)0.02 (3)0.01 (2)
Geometric parameters (Å, º) top
C11—O511.37 (3)C46—C561.53 (3)
C11—O471.43 (3)C56—O561.47 (3)
C11—C211.50 (3)C56—C661.51 (4)
C21—O211.41 (2)C66—O661.18 (3)
C21—C311.49 (3)O46—C171.44 (2)
C31—O311.44 (2)C17—O571.43 (2)
C31—C411.48 (3)C17—C271.46 (3)
C41—O411.48 (2)C27—O271.36 (2)
C41—C511.56 (2)C27—C371.51 (3)
C51—C611.48 (3)C37—O371.41 (2)
C51—O511.49 (2)C37—C471.50 (3)
C61—O611.42 (2)C47—O471.43 (2)
O41—C121.39 (2)C47—C571.54 (2)
C12—O521.39 (2)C57—O571.45 (2)
C12—C221.54 (3)C57—C671.51 (3)
C22—O221.39 (2)C67—O671.33 (3)
C22—C321.46 (3)C1A—C6B1.06 (6)
C32—O321.44 (2)C1A—OA1.35 (3)
C32—C421.49 (3)C1A—C2A1.3900
C42—O421.37 (2)C1A—C6A1.3900
C42—C521.54 (3)C1A—OB1.50 (5)
C52—O521.43 (2)C1A—C2B1.70 (6)
C52—C621.46 (3)C2A—C1B1.08 (6)
C62—O621.43 (2)C2A—C3A1.3900
O42—C131.38 (2)C2A—C3B1.52 (6)
C13—O531.42 (2)C3A—C3B0.55 (6)
C13—C231.57 (3)C3A—C4B1.30 (7)
C23—O231.40 (2)C3A—C4A1.3900
C23—C331.54 (3)C3A—C2B1.41 (7)
C33—O331.41 (2)C4A—C5B1.28 (6)
C33—C431.52 (2)C4A—C5A1.3900
C43—O431.41 (2)C4A—C3B1.60 (7)
C43—C531.54 (2)C4A—ClA1.66 (2)
C53—O531.46 (2)C4A—ClB1.89 (4)
C53—C631.49 (3)C5A—C6A1.3900
C63—O631.41 (3)C5A—C4B1.50 (7)
O43—C141.41 (2)C5A—C6B1.57 (6)
C14—O541.45 (2)C6A—C5B1.29 (6)
C14—C241.47 (3)C6A—C1B1.75 (6)
C24—O241.42 (2)C1B—OA1.35 (5)
C24—C341.56 (3)C1B—OB1.37 (4)
C34—O341.37 (2)C1B—C2B1.3900
C34—C441.52 (2)C1B—C6B1.3900
C44—O441.44 (2)C2B—C3B1.3900
C44—C541.47 (3)C3B—C4B1.3900
C54—O541.39 (2)C4B—C5B1.3900
C54—C641.54 (3)C4B—ClA1.70 (4)
C64—O64B1.39 (4)C4B—ClB1.81 (4)
C64—O64A1.52 (5)C4B—OW2i1.86 (9)
O44—C151.36 (2)C5B—C6B1.3900
C15—O551.46 (2)ClA—ClB0.74 (3)
C15—C251.56 (3)OB—OA0.56 (6)
C25—O251.47 (2)OB—C7B1.39 (5)
C25—C351.47 (3)OB—C7A1.69 (7)
C35—O351.43 (2)OA—C7B1.13 (6)
C35—C451.54 (2)OA—C7A1.33 (4)
C45—O451.43 (2)C7A—C1.60 (4)
C45—C551.52 (3)C7B—C1.58 (4)
C55—O551.38 (2)C—O2B1.14 (5)
C55—C651.54 (3)C—O11.29 (5)
C65—O651.43 (3)C—O2A1.35 (5)
O45—C161.43 (3)O2B—O2A0.93 (7)
C16—O561.43 (2)OW2—C4Bii1.9 (6)
C16—C261.51 (3)OW2—C4Biii1.9 (6)
C26—O261.44 (2)OW7—OW631.64 (7)
C26—C361.52 (3)OW8—OW261.28 (10)
C36—O361.43 (2)OW8—OW8iv1.80 (19)
C36—C461.53 (3)OW63—OW7v1.64 (7)
C46—O461.39 (2)OW66—OW66v1.74 (15)
O51—C11—O47112.4 (18)C3B—C3A—C4B88 (8)
O51—C11—C21111.8 (19)C3B—C3A—C4A102 (8)
O47—C11—C21106.4 (15)C4B—C3A—C4A14 (4)
O21—C21—C31111.8 (17)C3B—C3A—C2A93 (7)
O21—C21—C11111.0 (17)C4B—C3A—C2A119 (3)
C31—C21—C11111.1 (17)C4A—C3A—C2A120.0
O31—C31—C41111.3 (15)C3B—C3A—C2B76 (7)
O31—C31—C21110.9 (16)C4B—C3A—C2B125 (4)
C41—C31—C21112.2 (15)C4A—C3A—C2B131 (3)
O41—C41—C31109.4 (12)C2A—C3A—C2B18 (3)
O41—C41—C51108.8 (13)C5B—C4A—C3A110 (2)
C31—C41—C51109.1 (15)C5B—C4A—C5A11 (3)
C61—C51—O51105.2 (15)C3A—C4A—C5A120.0
C61—C51—C41113.4 (16)C5B—C4A—C3B113 (3)
O51—C51—C41103.1 (14)C3A—C4A—C3B20 (2)
O61—C61—C51108.8 (16)C5A—C4A—C3B121 (2)
C12—O41—C41118.4 (14)C5B—C4A—ClA131 (3)
C11—O51—C51114.9 (14)C3A—C4A—ClA118.5 (19)
O52—C12—O41112.9 (15)C5A—C4A—ClA120.6 (19)
O52—C12—C22111.2 (16)C3B—C4A—ClA110 (2)
O41—C12—C22105.4 (16)C5B—C4A—ClB145 (4)
O22—C22—C32117.8 (17)C3A—C4A—ClB99 (2)
O22—C22—C12110.4 (15)C5A—C4A—ClB135 (2)
C32—C22—C12109.5 (16)C3B—C4A—ClB88 (2)
O32—C32—C22111.2 (16)ClA—C4A—ClB22.9 (11)
O32—C32—C42108.9 (16)C6A—C5A—C4A120.0
C22—C32—C42115.1 (17)C6A—C5A—C4B115 (2)
O42—C42—C32111.4 (17)C4A—C5A—C4B13 (4)
O42—C42—C52113.8 (17)C6A—C5A—C6B17 (2)
C32—C42—C52112.6 (16)C4A—C5A—C6B106 (2)
O52—C52—C62111.4 (15)C4B—C5A—C6B104 (3)
O52—C52—C42112.4 (15)C5B—C6A—C5A11 (3)
C62—C52—C42114.7 (15)C5B—C6A—C1A110 (3)
O62—C62—C52113.0 (16)C5A—C6A—C1A120.0
C42—O42—C13120.8 (16)C5B—C6A—C1B104 (3)
C12—O52—C52116.4 (16)C5A—C6A—C1B114.0 (18)
O42—C13—O53114.4 (14)C1A—C6A—C1B6 (2)
O42—C13—C23108.7 (14)C2A—C1B—OA143 (5)
O53—C13—C23105.3 (15)C2A—C1B—OB125 (6)
O23—C23—C33108.9 (16)OA—C1B—OB24 (2)
O23—C23—C13110.2 (16)C2A—C1B—C2B15 (4)
C33—C23—C13107.8 (15)OA—C1B—C2B135 (4)
O33—C33—C43106.6 (14)OB—C1B—C2B123 (5)
O33—C33—C23109.9 (15)C2A—C1B—C6B112 (3)
C43—C33—C23109.0 (15)OA—C1B—C6B104 (4)
O43—C43—C33109.7 (14)OB—C1B—C6B116 (5)
O43—C43—C53106.7 (13)C2B—C1B—C6B120.0
C33—C43—C53111.8 (15)C2A—C1B—C6A114 (3)
O53—C53—C63105.8 (15)OA—C1B—C6A102 (4)
O53—C53—C43107.9 (14)OB—C1B—C6A118 (4)
C63—C53—C43114.1 (16)C2B—C1B—C6A118.8 (18)
O63—C63—C53113.9 (17)C6B—C1B—C6A11 (3)
C14—O43—C43118.9 (13)C1B—C2B—C3B120.0
C13—O53—C53115.9 (13)C1B—C2B—C3A107 (2)
O43—C14—O54111.4 (14)C3B—C2B—C3A22 (3)
O43—C14—C24111.4 (14)C1B—C2B—C1A10 (2)
O54—C14—C24110.0 (15)C3B—C2B—C1A111.7 (17)
O24—C24—C14111.9 (15)C3A—C2B—C1A101 (3)
O24—C24—C34107.9 (14)C3A—C3B—C4B69 (8)
C14—C24—C34109.1 (15)C3A—C3B—C2B81 (7)
O34—C34—C44114.2 (15)C4B—C3B—C2B120.0
O34—C34—C24111.2 (15)C3A—C3B—C2A66 (6)
C44—C34—C24108.3 (14)C4B—C3B—C2A106 (2)
O44—C44—C54114.8 (15)C2B—C3B—C2A17 (3)
O44—C44—C34109.1 (13)C3A—C3B—C4A58 (6)
C54—C44—C34114.0 (15)C4B—C3B—C4A11 (4)
O54—C54—C44111.8 (15)C2B—C3B—C4A116.9 (19)
O54—C54—C64107.6 (15)C2A—C3B—C4A101 (3)
C44—C54—C64115.7 (16)C3A—C4B—C3B23 (3)
O64B—C64—C54109 (2)C3A—C4B—C5B109 (2)
O64B—C64—O64A18 (2)C3B—C4B—C5B120.0
C54—C64—O64A106 (2)C3A—C4B—C5A119 (3)
C15—O44—C44121.9 (14)C3B—C4B—C5A129 (2)
C54—O54—C14113.8 (14)C5B—C4B—C5A10 (3)
O44—C15—O55108.2 (15)C3A—C4B—ClA122 (4)
O44—C15—C25110.9 (15)C3B—C4B—ClA119 (3)
O55—C15—C25108.6 (15)C5B—C4B—ClA120 (3)
O25—C25—C35112.1 (16)C5A—C4B—ClA112 (3)
O25—C25—C15107.7 (15)C3A—C4B—ClB107 (4)
C35—C25—C15109.6 (16)C3B—C4B—ClB98 (3)
O35—C35—C25109.5 (16)C5B—C4B—ClB142 (3)
O35—C35—C45109.1 (14)C5A—C4B—ClB133 (3)
C25—C35—C45108.6 (15)ClA—C4B—ClB24.1 (11)
O45—C45—C55112.1 (16)C3A—C4B—OW2i109 (6)
O45—C45—C35107.5 (13)C3B—C4B—OW2i89 (6)
C55—C45—C35109.0 (15)C5B—C4B—OW2i86 (4)
O55—C55—C45111.9 (16)C5A—C4B—OW2i82 (5)
O55—C55—C65108.7 (18)ClA—C4B—OW2i105 (4)
C45—C55—C65111.2 (17)ClB—C4B—OW2i94 (3)
O65—C65—C55109.8 (19)C4A—C5B—C6A140 (4)
C45—O45—C16117.6 (14)C4A—C5B—C6B124 (3)
C55—O55—C15113.2 (13)C6A—C5B—C6B20 (3)
O56—C16—O45110.5 (17)C4A—C5B—C4B14 (4)
O56—C16—C26109.8 (17)C6A—C5B—C4B131 (3)
O45—C16—C26106.8 (15)C6B—C5B—C4B120.0
O26—C26—C16111.2 (18)C1A—C6B—C5B126 (3)
O26—C26—C36112.2 (16)C1A—C6B—C1B11 (4)
C16—C26—C36110.7 (17)C5B—C6B—C1B120.0
O36—C36—C26108.5 (15)C1A—C6B—C5A132 (4)
O36—C36—C46108.6 (15)C5B—C6B—C5A8 (3)
C26—C36—C46108.3 (16)C1B—C6B—C5A127 (2)
O46—C46—C56108.3 (17)ClB—ClA—C4A96 (3)
O46—C46—C36107.4 (14)ClB—ClA—C4B86 (3)
C56—C46—C36110.4 (16)C4A—ClA—C4B12 (3)
O56—C56—C66103.2 (18)ClA—ClB—C4B70 (3)
O56—C56—C46108.5 (16)ClA—ClB—C4A61 (3)
C66—C56—C46116 (2)C4B—ClB—C4A10 (3)
O66—C66—C56126 (3)OA—OB—C1B77 (6)
C46—O46—C17119.9 (14)OA—OB—C7B51 (6)
C16—O56—C56114.7 (13)C1B—OB—C7B120 (6)
O57—C17—O46109.0 (14)OA—OB—C1A64 (6)
O57—C17—C27113.4 (15)C1B—OB—C1A15 (3)
O46—C17—C27109.4 (14)C7B—OB—C1A105 (6)
O27—C27—C17114.0 (16)OA—OB—C7A42 (5)
O27—C27—C37110.0 (16)C1B—OB—C7A110 (5)
C17—C27—C37109.6 (16)C7B—OB—C7A11 (5)
O37—C37—C47108.6 (15)C1A—OB—C7A95 (4)
O37—C37—C27112.2 (16)OB—OA—C7B106 (7)
C47—C37—C27110.1 (16)OB—OA—C7A122 (7)
O47—C47—C37109.9 (15)C7B—OA—C7A17 (7)
O47—C47—C57108.3 (12)OB—OA—C1B80 (6)
C37—C47—C57112.9 (16)C7B—OA—C1B149 (6)
O57—C57—C67105.2 (14)C7A—OA—C1B139 (4)
O57—C57—C47112.6 (13)OB—OA—C1A94 (6)
C67—C57—C47115.5 (15)C7B—OA—C1A135 (6)
O67—C67—C57114.5 (17)C7A—OA—C1A122 (4)
C47—O47—C11119.3 (16)C1B—OA—C1A17 (3)
C17—O57—C57111.9 (12)OA—C7A—C109 (4)
C6B—C1A—OA127 (3)OA—C7A—OB16 (2)
C6B—C1A—C2A114 (3)C—C7A—OB96 (3)
OA—C1A—C2A115 (2)OA—C7B—OB23 (3)
C6B—C1A—C6A16 (4)OA—C7B—C123 (5)
OA—C1A—C6A125 (2)OB—C7B—C111 (5)
C2A—C1A—C6A120.0O2B—C—O1107 (5)
C6B—C1A—OB132 (4)O2B—C—O2A43 (4)
OA—C1A—OB22 (2)O1—C—O2A142 (4)
C2A—C1A—OB98 (3)O2B—C—C7B148 (6)
C6A—C1A—OB137 (3)O1—C—C7B104 (4)
C6B—C1A—C2B120 (3)O2A—C—C7B108 (4)
OA—C1A—C2B112 (3)O2B—C—C7A134 (6)
C2A—C1A—C2B12 (3)O1—C—C7A117 (4)
C6A—C1A—C2B123 (2)O2A—C—C7A98 (4)
OB—C1A—C2B98 (3)C7B—C—C7A15 (4)
C1B—C2A—C3A131 (3)O2A—O2B—C81 (5)
C1B—C2A—C1A12 (3)O2B—O2A—C56 (4)
C3A—C2A—C1A120.0C4Bii—OW2—C4Biii171 (10)
C1B—C2A—C3B135 (5)OW26—OW8—OW8iv146 (6)
C3A—C2A—C3B21 (3)OW7v—OW63—OW7116 (6)
C1A—C2A—C3B123 (2)
O51—C11—C21—O21174.9 (17)C1A—C2A—C3B—C3A88 (7)
O47—C11—C21—O2152 (2)C1B—C2A—C3B—C4B31 (10)
O51—C11—C21—C3150 (2)C3A—C2A—C3B—C4B58 (7)
O47—C11—C21—C3173 (2)C1A—C2A—C3B—C4B30 (5)
O21—C21—C31—O3159 (2)C1B—C2A—C3B—C2B119 (18)
C11—C21—C31—O31176.0 (16)C3A—C2A—C3B—C2B152 (11)
O21—C21—C31—C41175.5 (16)C1A—C2A—C3B—C2B120 (12)
C11—C21—C31—C4151 (2)C1B—C2A—C3B—C4A41 (9)
O31—C31—C41—O4157.6 (19)C3A—C2A—C3B—C4A48 (5)
C21—C31—C41—O41177.6 (14)C1A—C2A—C3B—C4A40 (5)
O31—C31—C41—C51176.4 (15)C5B—C4A—C3B—C3A83 (8)
C21—C31—C41—C5158.7 (19)C5A—C4A—C3B—C3A92 (6)
O41—C41—C51—C6166.7 (19)ClA—C4A—C3B—C3A119 (5)
C31—C41—C51—C61174.0 (15)ClB—C4A—C3B—C3A125 (5)
O41—C41—C51—O51179.9 (13)C5B—C4A—C3B—C4B85 (13)
C31—C41—C51—O5160.8 (16)C3A—C4A—C3B—C4B169 (10)
O51—C51—C61—O6175.6 (18)C5A—C4A—C3B—C4B77 (11)
C41—C51—C61—O61172.5 (15)ClA—C4A—C3B—C4B72 (10)
C31—C41—O41—C12126.1 (15)ClB—C4A—C3B—C4B66 (10)
C51—C41—O41—C12114.8 (15)C5B—C4A—C3B—C2B24 (9)
O47—C11—O51—C5160 (2)C3A—C4A—C3B—C2B59 (6)
C21—C11—O51—C5160 (2)C5A—C4A—C3B—C2B32 (5)
C61—C51—O51—C11177.0 (17)ClA—C4A—C3B—C2B178 (3)
C41—C51—O51—C1164.0 (19)ClB—C4A—C3B—C2B176 (4)
C41—O41—C12—O52109.3 (17)C5B—C4A—C3B—C2A31 (7)
C41—O41—C12—C22129.1 (14)C3A—C4A—C3B—C2A53 (4)
O52—C12—C22—O22172.8 (17)C5A—C4A—C3B—C2A39 (5)
O41—C12—C22—O2264.5 (19)ClA—C4A—C3B—C2A172 (2)
O52—C12—C22—C3256 (2)ClB—C4A—C3B—C2A178 (3)
O41—C12—C22—C3266.8 (18)C4A—C3A—C4B—C3B171 (8)
O22—C22—C32—O3258 (2)C2A—C3A—C4B—C3B92 (7)
C12—C22—C32—O32175.2 (15)C2B—C3A—C4B—C3B72 (7)
O22—C22—C32—C42177.9 (18)C3B—C3A—C4B—C5B124 (5)
C12—C22—C32—C4251 (2)C4A—C3A—C4B—C5B65 (9)
O32—C32—C42—O4260 (2)C2A—C3A—C4B—C5B32 (5)
C22—C32—C42—O42173.9 (17)C2B—C3A—C4B—C5B52 (6)
O32—C32—C42—C52170.3 (17)C3B—C3A—C4B—C5A123 (7)
C22—C32—C42—C5245 (3)C4A—C3A—C4B—C5A66 (8)
O42—C42—C52—O52169.3 (16)C2A—C3A—C4B—C5A31 (9)
C32—C42—C52—O5241 (2)C2B—C3A—C4B—C5A51 (8)
O42—C42—C52—C6262 (3)C3B—C3A—C4B—ClA91 (9)
C32—C42—C52—C62169.9 (18)C4A—C3A—C4B—ClA80 (12)
O52—C52—C62—O6253 (2)C2A—C3A—C4B—ClA177 (3)
C42—C52—C62—O62177.6 (17)C2B—C3A—C4B—ClA163 (6)
C32—C42—O42—C13122.9 (19)C3B—C3A—C4B—ClB69 (8)
C52—C42—O42—C13108 (2)C4A—C3A—C4B—ClB102 (12)
O41—C12—O52—C5261 (2)C2A—C3A—C4B—ClB161 (3)
C22—C12—O52—C5258 (2)C2B—C3A—C4B—ClB141 (5)
C62—C52—O52—C12179.5 (15)C3B—C3A—C4B—OW2i31 (7)
C42—C52—O52—C1250 (2)C4A—C3A—C4B—OW2i158 (11)
C42—O42—C13—O53111.4 (18)C2A—C3A—C4B—OW2i61 (5)
C42—O42—C13—C23131.2 (16)C2B—C3A—C4B—OW2i41 (6)
O42—C13—C23—O2358.5 (19)C2B—C3B—C4B—C3A66 (6)
O53—C13—C23—O23178.4 (14)C2A—C3B—C4B—C3A56 (5)
O42—C13—C23—C3360.2 (19)C4A—C3B—C4B—C3A10 (9)
O53—C13—C23—C3362.9 (18)C3A—C3B—C4B—C5B66 (6)
O23—C23—C33—O3364.2 (19)C2B—C3B—C4B—C5B0.0
C13—C23—C33—O33176.2 (15)C2A—C3B—C4B—C5B9 (3)
O23—C23—C33—C43179.3 (15)C4A—C3B—C4B—C5B76 (10)
C13—C23—C33—C4359.7 (19)C3A—C3B—C4B—C5A71 (8)
O33—C33—C43—O4368.0 (18)C2B—C3B—C4B—C5A6 (6)
C23—C33—C43—O43173.4 (14)C2A—C3B—C4B—C5A15 (8)
O33—C33—C43—C53173.8 (14)C4A—C3B—C4B—C5A82 (10)
C23—C33—C43—C5355 (2)C3A—C3B—C4B—ClA103 (8)
O43—C43—C53—O53172.2 (13)C2B—C3B—C4B—ClA169 (7)
C33—C43—C53—O5352.3 (19)C2A—C3B—C4B—ClA159 (5)
O43—C43—C53—C6370.5 (19)C4A—C3B—C4B—ClA93 (13)
C33—C43—C53—C63169.5 (16)C3A—C3B—C4B—ClB115 (7)
O53—C53—C63—O6367 (2)C2B—C3B—C4B—ClB179 (5)
C43—C53—C63—O6351 (2)C2A—C3B—C4B—ClB172 (5)
C33—C43—O43—C14128.1 (15)C4A—C3B—C4B—ClB105 (12)
C53—C43—O43—C14110.6 (15)C3A—C3B—C4B—OW2i151 (6)
O42—C13—O53—C5353.4 (19)C2B—C3B—C4B—OW2i85 (3)
C23—C13—O53—C5365.9 (18)C2A—C3B—C4B—OW2i95 (3)
C63—C53—O53—C13176.9 (15)C4A—C3B—C4B—OW2i161 (11)
C43—C53—O53—C1360.6 (18)C6A—C5A—C4B—C3A30 (9)
C43—O43—C14—O54116.1 (15)C4A—C5A—C4B—C3A86 (13)
C43—O43—C14—C24120.6 (16)C6B—C5A—C4B—C3A16 (9)
O43—C14—C24—O2455 (2)C6A—C5A—C4B—C3B5 (9)
O54—C14—C24—O24178.9 (14)C4A—C5A—C4B—C3B111 (14)
O43—C14—C24—C3464.5 (18)C6B—C5A—C4B—C3B9 (9)
O54—C14—C24—C3459.6 (19)C6A—C5A—C4B—C5B35 (18)
O24—C24—C34—O3458.7 (19)C4A—C5A—C4B—C5B81 (19)
C14—C24—C34—O34179.5 (15)C6B—C5A—C4B—C5B21 (18)
O24—C24—C34—C44175.1 (14)C6A—C5A—C4B—ClA179 (3)
C14—C24—C34—C4453.3 (19)C4A—C5A—C4B—ClA64 (8)
O34—C34—C44—O4457 (2)C6B—C5A—C4B—ClA165 (4)
C24—C34—C44—O44179.0 (15)C6A—C5A—C4B—ClB166 (6)
O34—C34—C44—C54173.6 (17)C4A—C5A—C4B—ClB78 (9)
C24—C34—C44—C5449 (2)C6B—C5A—C4B—ClB180 (6)
O44—C44—C54—O54177.8 (14)C6A—C5A—C4B—OW2i78 (4)
C34—C44—C54—O5451 (2)C4A—C5A—C4B—OW2i166 (11)
O44—C44—C54—C6458 (2)C6B—C5A—C4B—OW2i92 (4)
C34—C44—C54—C64174.5 (16)C3A—C4A—C5B—C6A12 (14)
O54—C54—C64—O64B79 (3)C5A—C4A—C5B—C6A149 (34)
C44—C54—C64—O64B47 (3)C3B—C4A—C5B—C6A9 (15)
O54—C54—C64—O64A60 (3)ClA—C4A—C5B—C6A160 (8)
C44—C54—C64—O64A66 (3)ClB—C4A—C5B—C6A132 (8)
C54—C44—O44—C15105.8 (19)C3A—C4A—C5B—C6B6 (8)
C34—C44—O44—C15124.7 (17)C5A—C4A—C5B—C6B166 (28)
C44—C54—O54—C1456 (2)C3B—C4A—C5B—C6B26 (9)
C64—C54—O54—C14175.6 (16)ClA—C4A—C5B—C6B178 (4)
O43—C14—O54—C5462 (2)ClB—C4A—C5B—C6B150 (5)
C24—C14—O54—C5463 (2)C3A—C4A—C5B—C4B70 (11)
C44—O44—C15—O55113.1 (16)C5A—C4A—C5B—C4B91 (21)
C44—O44—C15—C25127.8 (16)C3B—C4A—C5B—C4B49 (9)
O44—C15—C25—O2562 (2)ClA—C4A—C5B—C4B102 (15)
O55—C15—C25—O25179.4 (14)ClB—C4A—C5B—C4B74 (14)
O44—C15—C25—C3560 (2)C5A—C6A—C5B—C4A149 (32)
O55—C15—C25—C3558 (2)C1A—C6A—C5B—C4A12 (14)
O25—C25—C35—O3563 (2)C1B—C6A—C5B—C4A14 (12)
C15—C25—C35—O35177.5 (14)C5A—C6A—C5B—C6B164 (18)
O25—C25—C35—C45178.0 (15)C1A—C6A—C5B—C6B35 (7)
C15—C25—C35—C4559 (2)C1B—C6A—C5B—C6B33 (6)
O35—C35—C45—O4562.0 (19)C5A—C6A—C5B—C4B133 (25)
C25—C35—C45—O45178.7 (16)C1A—C6A—C5B—C4B28 (7)
O35—C35—C45—C55176.3 (15)C1B—C6A—C5B—C4B30 (7)
C25—C35—C45—C5557 (2)C3A—C4B—C5B—C4A90 (14)
O45—C45—C55—O55176.2 (14)C3B—C4B—C5B—C4A113 (14)
C35—C45—C55—O5557 (2)C5A—C4B—C5B—C4A94 (19)
O45—C45—C55—C6562 (2)ClA—C4B—C5B—C4A56 (10)
C35—C45—C55—C65179.1 (17)ClB—C4B—C5B—C4A69 (11)
O55—C55—C65—O6562 (2)OW2i—C4B—C5B—C4A161 (13)
C45—C55—C65—O6561 (3)C3A—C4B—C5B—C6A43 (6)
C55—C45—O45—C16114.5 (18)C3B—C4B—C5B—C6A21 (5)
C35—C45—O45—C16125.8 (17)C5A—C4B—C5B—C6A133 (26)
C45—C55—O55—C1560 (2)ClA—C4B—C5B—C6A171 (9)
C65—C55—O55—C15177.1 (16)ClB—C4B—C5B—C6A158 (10)
O44—C15—O55—C5561.6 (19)OW2i—C4B—C5B—C6A66 (7)
C25—C15—O55—C5559 (2)C3A—C4B—C5B—C6B22 (3)
C45—O45—C16—O56109.0 (17)C3B—C4B—C5B—C6B0.0
C45—O45—C16—C26131.6 (16)C5A—C4B—C5B—C6B153 (23)
O56—C16—C26—O26177.0 (16)ClA—C4B—C5B—C6B168 (7)
O45—C16—C26—O2663 (2)ClB—C4B—C5B—C6B178 (9)
O56—C16—C26—C3658 (2)OW2i—C4B—C5B—C6B87 (5)
O45—C16—C26—C3662 (2)OA—C1A—C6B—C5B176 (4)
O26—C26—C36—O3660 (2)C2A—C1A—C6B—C5B30 (7)
C16—C26—C36—O36175.0 (15)C6A—C1A—C6B—C5B87 (10)
O26—C26—C36—C46177.8 (17)OB—C1A—C6B—C5B156 (5)
C16—C26—C36—C4657 (2)C2B—C1A—C6B—C5B18 (10)
O36—C36—C46—O4667 (2)OA—C1A—C6B—C1B124 (20)
C26—C36—C46—O46175.2 (16)C2A—C1A—C6B—C1B30 (16)
O36—C36—C46—C56174.9 (16)C6A—C1A—C6B—C1B146 (15)
C26—C36—C46—C5657 (2)OB—C1A—C6B—C1B97 (19)
O46—C46—C56—O56173.7 (14)C2B—C1A—C6B—C1B41 (14)
C36—C46—C56—O5656 (2)OA—C1A—C6B—C5A169 (5)
O46—C46—C56—C6671 (2)C2A—C1A—C6B—C5A37 (9)
C36—C46—C56—C66172 (2)C6A—C1A—C6B—C5A79 (11)
O56—C56—C66—O6654 (4)OB—C1A—C6B—C5A164 (5)
C46—C56—C66—O66172 (3)C2B—C1A—C6B—C5A26 (10)
C56—C46—O46—C17116.6 (17)C4A—C5B—C6B—C1A27 (10)
C36—C46—O46—C17124.2 (16)C6A—C5B—C6B—C1A118 (12)
O45—C16—O56—C5659 (2)C4B—C5B—C6B—C1A11 (6)
C26—C16—O56—C5659 (2)C4A—C5B—C6B—C1B16 (6)
C66—C56—O56—C16178 (2)C6A—C5B—C6B—C1B129 (9)
C46—C56—O56—C1659 (2)C4B—C5B—C6B—C1B0.0
C46—O46—C17—O57107.5 (16)C4A—C5B—C6B—C5A164 (32)
C46—O46—C17—C27127.9 (16)C6A—C5B—C6B—C5A19 (22)
O57—C17—C27—O27175.6 (15)C4B—C5B—C6B—C5A148 (27)
O46—C17—C27—O2762 (2)C2A—C1B—C6B—C1A140 (23)
O57—C17—C27—C3761 (2)OA—C1B—C6B—C1A43 (15)
O46—C17—C27—C3761.3 (19)OB—C1B—C6B—C1A65 (15)
O27—C27—C37—O3758 (2)C2B—C1B—C6B—C1A127 (19)
C17—C27—C37—O37175.9 (15)C6A—C1B—C6B—C1A39 (17)
O27—C27—C37—C47179.0 (17)C2A—C1B—C6B—C5B14 (5)
C17—C27—C37—C4755 (2)OA—C1B—C6B—C5B170 (6)
O37—C37—C47—O4767 (2)OB—C1B—C6B—C5B169 (7)
C27—C37—C47—O47170.2 (15)C2B—C1B—C6B—C5B0.0
O37—C37—C47—C57172.4 (15)C6A—C1B—C6B—C5B87 (9)
C27—C37—C47—C5749 (2)C2A—C1B—C6B—C5A19 (9)
O47—C47—C57—O57169.3 (14)OA—C1B—C6B—C5A164 (6)
C37—C47—C57—O5747 (2)OB—C1B—C6B—C5A174 (6)
O47—C47—C57—C6770 (2)C2B—C1B—C6B—C5A5 (5)
C37—C47—C57—C67168.3 (17)C6A—C1B—C6B—C5A82 (10)
O57—C57—C67—O6772 (2)C6A—C5A—C6B—C1A112 (13)
C47—C57—C67—O6752 (2)C4A—C5A—C6B—C1A35 (8)
C37—C47—O47—C11134.2 (17)C4B—C5A—C6B—C1A22 (10)
C57—C47—O47—C11102.1 (18)C6A—C5A—C6B—C5B159 (23)
O51—C11—O47—C47115.4 (17)C4A—C5A—C6B—C5B12 (25)
C21—C11—O47—C47121.9 (16)C4B—C5A—C6B—C5B26 (21)
O46—C17—O57—C5763.5 (17)C6A—C5A—C6B—C1B125 (10)
C27—C17—O57—C5758.7 (19)C4A—C5A—C6B—C1B22 (6)
C67—C57—O57—C17177.1 (14)C4B—C5A—C6B—C1B9 (9)
C47—C57—O57—C1750 (2)C5B—C4A—ClA—ClB137 (7)
C6B—C1A—C2A—C1B144 (25)C3A—C4A—ClA—ClB35 (4)
OA—C1A—C2A—C1B13 (22)C5A—C4A—ClA—ClB134 (3)
C6A—C1A—C2A—C1B161 (23)C3B—C4A—ClA—ClB16 (4)
OB—C1A—C2A—C1B1 (22)C5B—C4A—ClA—C4B107 (18)
C2B—C1A—C2A—C1B92 (22)C3A—C4A—ClA—C4B65 (14)
C6B—C1A—C2A—C3A17 (4)C5A—C4A—ClA—C4B105 (14)
OA—C1A—C2A—C3A174 (3)C3B—C4A—ClA—C4B45 (12)
C6A—C1A—C2A—C3A0.0ClB—C4A—ClA—C4B30 (14)
OB—C1A—C2A—C3A160 (3)C3A—C4B—ClA—ClB58 (7)
C2B—C1A—C2A—C3A107 (10)C3B—C4B—ClA—ClB32 (6)
C6B—C1A—C2A—C3B41 (5)C5B—C4B—ClA—ClB160 (4)
OA—C1A—C2A—C3B161 (4)C5A—C4B—ClA—ClB153 (6)
C6A—C1A—C2A—C3B25 (3)OW2i—C4B—ClA—ClB65 (6)
OB—C1A—C2A—C3B176 (4)C3A—C4B—ClA—C4A92 (17)
C2B—C1A—C2A—C3B83 (10)C3B—C4B—ClA—C4A119 (17)
C1B—C2A—C3A—C3B111 (10)C5B—C4B—ClA—C4A50 (13)
C1A—C2A—C3A—C3B105 (7)C5A—C4B—ClA—C4A56 (11)
C1B—C2A—C3A—C4B22 (10)ClB—C4B—ClA—C4A151 (14)
C1A—C2A—C3A—C4B16 (5)OW2i—C4B—ClA—C4A144 (16)
C3B—C2A—C3A—C4B89 (8)C4A—ClA—ClB—C4B6 (3)
C1B—C2A—C3A—C4A5 (7)C4B—ClA—ClB—C4A6 (3)
C1A—C2A—C3A—C4A0.0C3A—C4B—ClB—ClA131 (6)
C3B—C2A—C3A—C4A105 (7)C3B—C4B—ClB—ClA152 (5)
C1B—C2A—C3A—C2B136 (16)C5B—C4B—ClB—ClA29 (6)
C1A—C2A—C3A—C2B131 (11)C5A—C4B—ClB—ClA35 (8)
C3B—C2A—C3A—C2B25 (10)OW2i—C4B—ClB—ClA118 (6)
C3B—C3A—C4A—C5B104 (8)C3A—C4B—ClB—C4A102 (17)
C4B—C3A—C4A—C5B95 (12)C3B—C4B—ClB—C4A123 (16)
C2A—C3A—C4A—C5B4 (5)C5B—C4B—ClB—C4A58 (13)
C2B—C3A—C4A—C5B22 (8)C5A—C4B—ClB—C4A64 (12)
C3B—C3A—C4A—C5A100 (6)ClA—C4B—ClB—C4A29 (14)
C4B—C3A—C4A—C5A91 (10)OW2i—C4B—ClB—C4A147 (16)
C2A—C3A—C4A—C5A0.0C5B—C4A—ClB—ClA64 (8)
C2B—C3A—C4A—C5A18 (5)C3A—C4A—ClB—ClA149 (3)
C4B—C3A—C4A—C3B9 (8)C5A—C4A—ClB—ClA60 (4)
C2A—C3A—C4A—C3B100 (6)C3B—C4A—ClB—ClA165 (4)
C2B—C3A—C4A—C3B82 (7)C5B—C4A—ClB—C4B84 (18)
C3B—C3A—C4A—ClA69 (6)C3A—C4A—ClB—C4B62 (14)
C4B—C3A—C4A—ClA78 (9)C5A—C4A—ClB—C4B88 (15)
C2A—C3A—C4A—ClA169 (3)C3B—C4A—ClB—C4B46 (13)
C2B—C3A—C4A—ClA151 (5)ClA—C4A—ClB—C4B149 (15)
C3B—C3A—C4A—ClB56 (6)C2A—C1B—OB—OA145 (10)
C4B—C3A—C4A—ClB65 (9)C2B—C1B—OB—OA128 (7)
C2A—C3A—C4A—ClB156 (2)C6B—C1B—OB—OA64 (8)
C2B—C3A—C4A—ClB138 (5)C6A—C1B—OB—OA51 (9)
C5B—C4A—C5A—C6A21 (22)C2A—C1B—OB—C7B173 (7)
C3A—C4A—C5A—C6A0.0OA—C1B—OB—C7B28 (5)
C3B—C4A—C5A—C6A23 (3)C2B—C1B—OB—C7B156 (4)
ClA—C4A—C5A—C6A169 (3)C6B—C1B—OB—C7B36 (8)
ClB—C4A—C5A—C6A146 (3)C6A—C1B—OB—C7B24 (9)
C5B—C4A—C5A—C4B92 (22)C2A—C1B—OB—C1A179 (21)
C3A—C4A—C5A—C4B71 (10)OA—C1B—OB—C1A36 (15)
C3B—C4A—C5A—C4B48 (8)C2B—C1B—OB—C1A164 (16)
ClA—C4A—C5A—C4B98 (10)C6B—C1B—OB—C1A28 (10)
ClB—C4A—C5A—C4B75 (10)C6A—C1B—OB—C1A15 (9)
C5B—C4A—C5A—C6B10 (21)C2A—C1B—OB—C7A171 (7)
C3A—C4A—C5A—C6B11 (3)OA—C1B—OB—C7A26 (5)
C3B—C4A—C5A—C6B34 (4)C2B—C1B—OB—C7A154 (3)
ClA—C4A—C5A—C6B180 (4)C6B—C1B—OB—C7A38 (7)
ClB—C4A—C5A—C6B157 (4)C6A—C1B—OB—C7A25 (7)
C4A—C5A—C6A—C5B21 (21)C6B—C1A—OB—OA86 (9)
C4B—C5A—C6A—C5B34 (18)C2A—C1A—OB—OA141 (7)
C6B—C5A—C6A—C5B17 (18)C6A—C1A—OB—OA65 (8)
C4A—C5A—C6A—C1A0.0C2B—C1A—OB—OA130 (7)
C4B—C5A—C6A—C1A14 (4)C6B—C1A—OB—C1B133 (17)
C6B—C5A—C6A—C1A37 (7)OA—C1A—OB—C1B141 (16)
C4A—C5A—C6A—C1B3 (3)C2A—C1A—OB—C1B1 (14)
C4B—C5A—C6A—C1B16 (7)C6A—C1A—OB—C1B154 (15)
C6B—C5A—C6A—C1B35 (6)C2B—C1A—OB—C1B11 (11)
C6B—C1A—C6A—C5B67 (9)C6B—C1A—OB—C7B55 (7)
OA—C1A—C6A—C5B170 (5)OA—C1A—OB—C7B32 (5)
C2A—C1A—C6A—C5B4 (5)C2A—C1A—OB—C7B173 (4)
OB—C1A—C6A—C5B145 (6)C6A—C1A—OB—C7B33 (6)
C2B—C1A—C6A—C5B17 (7)C2B—C1A—OB—C7B162 (4)
C6B—C1A—C6A—C5A72 (9)C6B—C1A—OB—C7A57 (7)
OA—C1A—C6A—C5A174 (3)OA—C1A—OB—C7A30 (6)
C2A—C1A—C6A—C5A0.0C2A—C1A—OB—C7A171 (2)
OB—C1A—C6A—C5A149 (4)C6A—C1A—OB—C7A35 (5)
C2B—C1A—C6A—C5A13 (4)C2B—C1A—OB—C7A159 (4)
C6B—C1A—C6A—C1B49 (24)C1B—OB—OA—C7B149 (6)
OA—C1A—C6A—C1B152 (26)C1A—OB—OA—C7B139 (6)
C2A—C1A—C6A—C1B22 (24)C7A—OB—OA—C7B7 (6)
OB—C1A—C6A—C1B127 (26)C1B—OB—OA—C7A142 (6)
C2B—C1A—C6A—C1B36 (22)C7B—OB—OA—C7A7 (6)
C3A—C2A—C1B—OA179 (8)C1A—OB—OA—C7A132 (7)
C1A—C2A—C1B—OA159 (34)C7B—OB—OA—C1B149 (6)
C3B—C2A—C1B—OA153 (8)C1A—OB—OA—C1B10 (4)
C3A—C2A—C1B—OB156 (4)C7A—OB—OA—C1B142 (6)
C1A—C2A—C1B—OB178 (29)C1B—OB—OA—C1A10 (4)
C3B—C2A—C1B—OB175 (5)C7B—OB—OA—C1A139 (6)
C3A—C2A—C1B—C2B120 (16)C7A—OB—OA—C1A132 (7)
C1A—C2A—C1B—C2B98 (19)C2A—C1B—OA—OB51 (14)
C3B—C2A—C1B—C2B91 (16)C2B—C1B—OA—OB69 (9)
C3A—C2A—C1B—C6B4 (9)C6B—C1B—OA—OB124 (8)
C1A—C2A—C1B—C6B26 (18)C6A—C1B—OA—OB135 (8)
C3B—C2A—C1B—C6B33 (11)C2A—C1B—OA—C7B154 (13)
C3A—C2A—C1B—C6A8 (10)OB—C1B—OA—C7B103 (13)
C1A—C2A—C1B—C6A14 (17)C2B—C1B—OA—C7B172 (10)
C3B—C2A—C1B—C6A21 (11)C6B—C1B—OA—C7B21 (14)
C5B—C6A—C1B—C2A10 (7)C6A—C1B—OA—C7B32 (14)
C5A—C6A—C1B—C2A6 (8)C2A—C1B—OA—C7A178 (10)
C1A—C6A—C1B—C2A153 (31)OB—C1B—OA—C7A127 (10)
C5B—C6A—C1B—OA174 (6)C2B—C1B—OA—C7A164 (5)
C5A—C6A—C1B—OA178 (3)C6B—C1B—OA—C7A3 (9)
C1A—C6A—C1B—OA23 (21)C6A—C1B—OA—C7A8 (9)
C5B—C6A—C1B—OB155 (8)C2A—C1B—OA—C1A165 (25)
C5A—C6A—C1B—OB159 (5)OB—C1B—OA—C1A144 (15)
C1A—C6A—C1B—OB42 (20)C2B—C1B—OA—C1A147 (16)
C5B—C6A—C1B—C2B25 (6)C6B—C1B—OA—C1A20 (10)
C5A—C6A—C1B—C2B22 (4)C6A—C1B—OA—C1A9 (9)
C1A—C6A—C1B—C2B137 (27)C6B—C1A—OA—OB111 (9)
C5B—C6A—C1B—C6B74 (9)C2A—C1A—OA—OB43 (7)
C5A—C6A—C1B—C6B77 (9)C6A—C1A—OA—OB131 (7)
C1A—C6A—C1B—C6B124 (26)C2B—C1A—OA—OB55 (8)
C2A—C1B—C2B—C3B62 (11)C6B—C1A—OA—C7B5 (10)
OA—C1B—C2B—C3B166 (9)C2A—C1A—OA—C7B159 (7)
OB—C1B—C2B—C3B168 (8)C6A—C1A—OA—C7B15 (8)
C6B—C1B—C2B—C3B0.0OB—C1A—OA—C7B117 (10)
C6A—C1B—C2B—C3B13 (3)C2B—C1A—OA—C7B172 (7)
C2A—C1B—C2B—C3A42 (10)C6B—C1A—OA—C7A20 (7)
OA—C1B—C2B—C3A174 (8)C2A—C1A—OA—C7A175 (3)
OB—C1B—C2B—C3A148 (8)C6A—C1A—OA—C7A0 (5)
C6B—C1B—C2B—C3A20 (3)OB—C1A—OA—C7A132 (9)
C6A—C1B—C2B—C3A33 (4)C2B—C1A—OA—C7A173 (4)
C2A—C1B—C2B—C1A96 (17)C6B—C1A—OA—C1B146 (17)
OA—C1B—C2B—C1A132 (21)C2A—C1A—OA—C1B8 (12)
OB—C1B—C2B—C1A158 (21)C6A—C1A—OA—C1B167 (14)
C6B—C1B—C2B—C1A34 (14)OB—C1A—OA—C1B35 (14)
C6A—C1B—C2B—C1A21 (13)C2B—C1A—OA—C1B20 (10)
C3B—C3A—C2B—C1B129 (5)OB—OA—C7A—C38 (10)
C4B—C3A—C2B—C1B51 (6)C7B—OA—C7A—C61 (12)
C4A—C3A—C2B—C1B35 (5)C1B—OA—C7A—C75 (8)
C2A—C3A—C2B—C1B25 (9)C1A—OA—C7A—C81 (5)
C4B—C3A—C2B—C3B78 (8)C7B—OA—C7A—OB23 (16)
C4A—C3A—C2B—C3B94 (8)C1B—OA—C7A—OB113 (12)
C2A—C3A—C2B—C3B154 (9)C1A—OA—C7A—OB119 (10)
C3B—C3A—C2B—C1A121 (6)C1B—OB—C7A—OA39 (8)
C4B—C3A—C2B—C1A43 (6)C7B—OB—C7A—OA150 (19)
C4A—C3A—C2B—C1A26 (7)C1A—OB—C7A—OA42 (8)
C2A—C3A—C2B—C1A33 (7)OA—OB—C7A—C144 (10)
C6B—C1A—C2B—C1B133 (21)C1B—OB—C7A—C104 (6)
OA—C1A—C2B—C1B35 (15)C7B—OB—C7A—C66 (14)
C2A—C1A—C2B—C1B72 (18)C1A—OB—C7A—C102 (4)
C6A—C1A—C2B—C1B151 (18)C7A—OA—C7B—OB160 (14)
OB—C1A—C2B—C1B17 (16)C1B—OA—C7B—OB96 (13)
C6B—C1A—C2B—C3B16 (8)C1A—OA—C7B—OB112 (10)
OA—C1A—C2B—C3B177 (4)OB—OA—C7B—C64 (12)
C2A—C1A—C2B—C3B77 (10)C7A—OA—C7B—C96 (18)
C6A—C1A—C2B—C3B3 (7)C1B—OA—C7B—C32 (18)
OB—C1A—C2B—C3B165 (4)C1A—OA—C7B—C48 (13)
C6B—C1A—C2B—C3A5 (8)C1B—OB—C7B—OA35 (7)
OA—C1A—C2B—C3A163 (3)C1A—OB—C7B—OA38 (7)
C2A—C1A—C2B—C3A56 (8)C7A—OB—C7B—OA25 (16)
C6A—C1A—C2B—C3A24 (6)OA—OB—C7B—C126 (11)
OB—C1A—C2B—C3A145 (4)C1B—OB—C7B—C91 (8)
C4A—C3A—C3B—C4B2 (2)C1A—OB—C7B—C88 (7)
C2A—C3A—C3B—C4B119 (3)C7A—OB—C7B—C101 (18)
C2B—C3A—C3B—C4B127 (2)OA—C7B—C—O2B137 (12)
C4B—C3A—C3B—C2B127 (2)OB—C7B—C—O2B159 (12)
C4A—C3A—C3B—C2B129 (3)OA—C7B—C—O141 (11)
C2A—C3A—C3B—C2B8 (2)OB—C7B—C—O119 (9)
C4B—C3A—C3B—C2A119 (3)OA—C7B—C—O2A159 (9)
C4A—C3A—C3B—C2A121.4 (14)OB—C7B—C—O2A179 (7)
C2B—C3A—C3B—C2A8 (2)OA—C7B—C—C7A110 (22)
C4B—C3A—C3B—C4A2 (2)OB—C7B—C—C7A132 (20)
C2A—C3A—C3B—C4A121.4 (14)OA—C7A—C—O2B154 (8)
C2B—C3A—C3B—C4A129 (3)OB—C7A—C—O2B165 (9)
C1B—C2B—C3B—C3A59 (6)OA—C7A—C—O113 (8)
C1A—C2B—C3B—C3A65 (7)OB—C7A—C—O13 (7)
C1B—C2B—C3B—C4B0.0OA—C7A—C—O2A179 (5)
C3A—C2B—C3B—C4B59 (6)OB—C7A—C—O2A169 (5)
C1A—C2B—C3B—C4B6 (3)OA—C7A—C—C7B45 (13)
C1B—C2B—C3B—C2A33 (10)OB—C7A—C—C7B35 (14)
C3A—C2B—C3B—C2A26 (10)O1—C—O2B—O2A151 (7)
C1A—C2B—C3B—C2A39 (8)C7B—C—O2B—O2A31 (16)
C1B—C2B—C3B—C4A12 (4)C7A—C—O2B—O2A41 (11)
C3A—C2B—C3B—C4A48 (5)O1—C—O2A—O2B49 (10)
C1A—C2B—C3B—C4A18 (6)C7B—C—O2A—O2B163 (9)
C1B—C2A—C3B—C3A89 (10)C7A—C—O2A—O2B152 (8)
Symmetry codes: (i) x+1/2, y+1/2, z; (ii) x+1/2, y1/2, z+1; (iii) x1/2, y1/2, z; (iv) x, y, z+1; (v) x, y, z.
(trip04e) top
Crystal data top
C141.50H238Cl2O80Z = 2
Mr = 3290.22F(000) = 3522
Monoclinic, P21Dx = 1.322 Mg m3
a = 10.926 (2) ÅSynchrotron radiation, λ = 0.80150 Å
b = 25.284 (5) ŵ = 0.14 mm1
c = 29.954 (6) ÅT = 293 K
β = 92.86 (3)° × × mm
V = 8265 (3) Å3
Data collection top
Radiation source: fine-focus sealed tubeRint = 0.000
Graphite monochromatorθmax = 32.8°, θmin = 1.5°
20382 measured reflectionsh = 013
20382 independent reflectionsk = 034
19350 reflections with I > 2σ(I)l = 4040
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full with fixed elements per cycleH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.078Calculated w = 1/[σ2(Fo2) + (0.2P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.231(Δ/σ)max = 0.913
S = 1.15Δρmax = 0.94 e Å3
20382 reflectionsΔρmin = 0.67 e Å3
2594 parametersExtinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
1 restraintExtinction coefficient: 0.0201 (13)
Primary atom site location: structure-invariant direct methodsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Secondary atom site location: difference Fourier mapAbsolute structure parameter: 0.02 (10)
Crystal data top
C141.50H238Cl2O80V = 8265 (3) Å3
Mr = 3290.22Z = 2
Monoclinic, P21Synchrotron radiation, λ = 0.80150 Å
a = 10.926 (2) ŵ = 0.14 mm1
b = 25.284 (5) ÅT = 293 K
c = 29.954 (6) Å × × mm
β = 92.86 (3)°
Data collection top
20382 measured reflections19350 reflections with I > 2σ(I)
20382 independent reflectionsRint = 0.000
Refinement top
R[F2 > 2σ(F2)] = 0.078H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.231(Δ/σ)max = 0.913
S = 1.15Δρmax = 0.94 e Å3
20382 reflectionsΔρmin = 0.67 e Å3
2594 parametersAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
1 restraintAbsolute 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
xyzUiso*/UeqOcc. (<1)
C11A0.5798 (4)0.06205 (14)0.19197 (12)0.0458 (7)
H11A0.598 (5)0.092 (2)0.1741 (19)0.044 (12)*
C21A0.7065 (5)0.03605 (18)0.19391 (17)0.0578 (10)
H21A0.717 (4)0.0248 (19)0.1625 (15)0.031 (9)*
O21A0.8025 (5)0.0635 (2)0.22007 (18)0.0467 (9)*0.62
C71A0.8454 (8)0.1071 (4)0.1958 (3)0.0617 (16)*0.62
O21C0.7826 (8)0.0775 (4)0.2067 (3)0.0487 (16)*0.38
C71C0.8851 (17)0.0833 (8)0.1827 (6)0.076 (4)*0.38
C31A0.7011 (4)0.01430 (17)0.21962 (16)0.0541 (9)
H31A0.713 (6)0.004 (3)0.257 (2)0.053 (14)*
O31A0.8147 (4)0.04045 (19)0.2179 (2)0.0809 (13)
C81A0.8660 (7)0.0529 (4)0.2596 (4)0.102 (3)
C41A0.5993 (4)0.05037 (14)0.20077 (13)0.0451 (7)
H41A0.620 (4)0.062 (2)0.1791 (17)0.030 (10)*
C51A0.4785 (4)0.02109 (14)0.19351 (12)0.0433 (7)
H51A0.443 (5)0.011 (2)0.2214 (16)0.035 (10)*
C61A0.3838 (4)0.05149 (15)0.16538 (14)0.0500 (8)
H61A0.396 (5)0.093 (2)0.1784 (17)0.041 (12)*
O61A0.2650 (6)0.0357 (3)0.1788 (3)0.0474 (15)*0.49
C91A0.1746 (13)0.0549 (7)0.1474 (5)0.067 (3)*0.49
O61C0.2723 (8)0.0272 (3)0.1675 (3)0.0572 (19)*0.51
C91C0.1730 (12)0.0667 (6)0.1572 (5)0.067 (3)*0.51
O51A0.4973 (3)0.02709 (10)0.16952 (9)0.0475 (6)
O41A0.5929 (3)0.09105 (11)0.23337 (9)0.0487 (6)
C12A0.5532 (4)0.14115 (15)0.21979 (13)0.0480 (8)
H12A0.554 (5)0.153 (2)0.1912 (17)0.037 (10)*
C22A0.6309 (4)0.18378 (15)0.24306 (13)0.0477 (8)
H22A0.602 (4)0.2185 (19)0.2296 (15)0.033 (10)*
O22A0.7587 (3)0.17516 (13)0.23987 (10)0.0522 (6)
C72A0.7959 (6)0.1702 (2)0.19536 (17)0.0644 (12)
H72A0.886 (5)0.178 (2)0.1909 (16)0.035 (10)*
C32A0.6086 (4)0.18792 (15)0.29226 (13)0.0452 (7)
H32A0.678 (7)0.158 (4)0.322 (3)0.07 (2)*
O32A0.6627 (3)0.23475 (14)0.30897 (12)0.0586 (7)
C82A0.7739 (5)0.2269 (3)0.3333 (3)0.0786 (18)
H82A0.766 (5)0.207 (2)0.3569 (18)0.034 (11)*
C42A0.4745 (4)0.18833 (14)0.30128 (12)0.0432 (7)
H42A0.428 (7)0.221 (3)0.283 (3)0.08 (2)*
C52A0.4091 (4)0.14401 (15)0.27591 (13)0.0484 (8)
H52A0.459 (6)0.105 (3)0.282 (2)0.053 (14)*
C62A0.2736 (5)0.13937 (18)0.28138 (15)0.0572 (10)
H62C0.252 (5)0.129 (2)0.3135 (17)0.037 (11)*
O62A0.2177 (5)0.1845 (2)0.2679 (2)0.0463 (10)*0.62
C92A0.0902 (8)0.1766 (4)0.2655 (3)0.0599 (16)*0.62
O62C0.2079 (7)0.1934 (3)0.2809 (3)0.0387 (14)*0.38
C92C0.0811 (11)0.1865 (5)0.2824 (4)0.050 (2)*0.38
O52A0.4281 (3)0.15023 (11)0.22952 (9)0.0486 (6)
O42A0.4660 (3)0.18165 (10)0.34841 (9)0.0438 (5)
C13A0.3986 (4)0.21813 (14)0.37094 (14)0.0483 (8)
H13A0.395 (4)0.2536 (17)0.3514 (14)0.026 (9)*
C23A0.4652 (5)0.23197 (15)0.41592 (14)0.0526 (9)
H23A0.460 (6)0.262 (3)0.430 (2)0.054 (14)*
O23A0.5831 (4)0.25145 (12)0.41019 (12)0.0572 (7)
C73A0.5843 (6)0.30490 (18)0.3956 (2)0.0670 (13)
H73A0.558 (6)0.310 (3)0.358 (2)0.061 (15)*
C33A0.4708 (5)0.18383 (16)0.44516 (13)0.0512 (8)
H33A0.517 (6)0.162 (3)0.439 (2)0.053 (14)*
O33A0.5349 (4)0.19591 (13)0.48634 (11)0.0633 (9)
C83A0.6479 (7)0.1710 (2)0.49181 (19)0.0719 (14)
H83A0.623 (5)0.130 (2)0.5021 (17)0.035 (11)*
H83C0.680 (6)0.186 (3)0.524 (2)0.055 (16)*
C43A0.3424 (5)0.16520 (15)0.45308 (14)0.0565 (10)
H43A0.295 (6)0.195 (3)0.471 (2)0.058 (16)*
C53A0.2741 (5)0.15448 (16)0.40765 (15)0.0556 (9)
H53A0.304 (5)0.120 (2)0.3933 (19)0.045 (13)*
C63A0.1403 (6)0.1419 (3)0.4116 (2)0.0700 (13)
H63A0.112 (6)0.161 (3)0.430 (2)0.047 (13)*
O63A0.0924 (14)0.1181 (7)0.3765 (5)0.109 (4)*0.50
O63C0.1140 (11)0.0920 (5)0.3882 (4)0.086 (3)*0.50
C93A0.0185 (13)0.0808 (9)0.3857 (5)0.161 (7)
H93A0.054 (6)0.091 (3)0.418 (2)0.054 (15)*
O53A0.2786 (3)0.19961 (12)0.37919 (11)0.0525 (6)
O43A0.3456 (4)0.11848 (12)0.47898 (10)0.0601 (8)
C14A0.3222 (10)0.1265 (2)0.52405 (17)0.094 (3)
H14A0.358 (6)0.158 (3)0.535 (2)0.051 (14)*
C24A0.3819 (10)0.0852 (3)0.55376 (17)0.097 (3)
O24A0.4791 (8)0.0925 (3)0.5516 (2)0.0576 (14)*0.50
C74A0.5533 (17)0.0931 (7)0.5913 (6)0.085 (3)*0.50
O24C0.5317 (6)0.0785 (3)0.5441 (2)0.0511 (12)*0.50
C74C0.6124 (11)0.0789 (5)0.5840 (4)0.064 (2)*0.50
H74C0.672 (12)0.051 (6)0.574 (5)0.05 (3)*0.50
C34A0.3315 (7)0.0309 (2)0.54682 (13)0.0667 (14)
H34A0.362 (6)0.014 (3)0.522 (2)0.054 (15)*
O34A0.3664 (6)0.0001 (2)0.58231 (16)0.0613 (11)*0.81
C84A0.4166 (7)0.0501 (3)0.5688 (3)0.0589 (15)*0.81
H84A0.437 (4)0.0720 (19)0.5838 (16)0.017 (9)*0.81
O34C0.4096 (12)0.0067 (4)0.5812 (3)0.0233 (17)*0.19
C84C0.437 (3)0.0610 (14)0.5592 (11)0.060 (6)*0.19
C44A0.1910 (6)0.03214 (18)0.54758 (15)0.0649 (13)
H44A0.188 (7)0.039 (3)0.587 (3)0.07 (2)*
C54A0.1362 (8)0.0764 (2)0.5184 (2)0.082 (2)
H54A0.152 (3)0.0657 (14)0.4847 (11)0.015 (7)*
C64A0.0177 (8)0.0816 (3)0.5176 (3)0.0620 (15)*0.71
O64A0.0647 (6)0.0778 (3)0.5590 (2)0.0727 (14)*0.71
C94A0.0552 (9)0.1254 (4)0.5856 (3)0.0731 (19)*0.71
C64C0.0312 (12)0.0891 (4)0.5302 (4)0.0365 (19)*0.29
O64C0.0018 (10)0.0872 (4)0.5746 (3)0.0464 (18)*0.29
C94C0.1397 (16)0.0858 (7)0.5776 (6)0.056 (3)*0.29
O54A0.1927 (7)0.12577 (15)0.52994 (16)0.103 (2)
O44A0.1512 (3)0.01836 (13)0.53284 (10)0.0542 (7)
C15A0.0416 (4)0.0385 (2)0.54767 (13)0.0540 (9)
H15A0.002 (4)0.0164 (18)0.5762 (14)0.028 (9)*
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C86B0.0182 (4)0.65196 (17)0.98385 (13)0.0460 (7)
H86B0.025 (5)0.616 (2)0.9986 (18)0.040 (11)*
H86D0.023 (5)0.660 (2)0.9535 (18)0.044 (12)*
H86N0.048 (6)0.667 (3)1.006 (2)0.056 (16)*
C46B0.3357 (3)0.65479 (12)1.01334 (10)0.0356 (5)
H46B0.383 (3)0.6752 (15)0.9918 (12)0.019 (7)*
C56B0.4137 (3)0.66161 (13)1.05723 (11)0.0379 (6)
H56B0.392 (5)0.644 (2)1.086 (2)0.049 (13)*
C66B0.5463 (3)0.64967 (14)1.05069 (12)0.0417 (6)
H66B0.546 (6)0.608 (3)1.039 (2)0.055 (15)*
H66D0.584 (5)0.672 (2)1.0249 (19)0.044 (13)*
O66B0.6098 (3)0.64342 (13)1.09319 (10)0.0504 (6)
C96B0.7375 (6)0.6404 (4)1.0908 (2)0.0581 (14)*0.78
H96B0.769 (6)0.626 (2)1.069 (2)0.035 (13)*0.78
C96D0.7344 (15)0.6601 (8)1.0891 (5)0.038 (3)*0.22
O56B0.4119 (2)0.71562 (10)1.07162 (8)0.0383 (4)
O46B0.3268 (2)0.60035 (9)1.00206 (7)0.0346 (4)
C17B0.3685 (3)0.58645 (12)0.96025 (10)0.0336 (5)
H17B0.369 (5)0.616 (2)0.9361 (19)0.046 (13)*
C27B0.2862 (3)0.54397 (12)0.93826 (10)0.0343 (5)
H27B0.313 (4)0.5416 (19)0.9123 (17)0.032 (10)*
O27B0.1618 (2)0.55820 (10)0.93576 (9)0.0407 (5)
C77B0.1289 (4)0.58666 (16)0.89654 (14)0.0508 (9)
H77B0.136 (5)0.568 (2)0.8654 (18)0.043 (12)*
H77D0.021 (3)0.5899 (14)0.8969 (12)0.017 (7)*
H77N0.176 (5)0.621 (2)0.8940 (18)0.042 (12)*
C37B0.2982 (3)0.49082 (12)0.96160 (10)0.0348 (5)
H37B0.244 (4)0.4860 (19)0.9925 (15)0.033 (10)*
O37B0.2361 (2)0.45286 (10)0.93397 (9)0.0412 (5)
C87B0.1423 (4)0.42578 (17)0.9551 (2)0.0573 (10)
H87B0.102 (4)0.452 (2)0.9624 (14)0.029 (9)*
C47B0.4316 (3)0.47562 (12)0.96813 (10)0.0332 (5)
H47B0.457 (4)0.4624 (17)0.9417 (14)0.027 (9)*
C57B0.5042 (3)0.52107 (12)0.99042 (9)0.0340 (5)
H57B0.474 (6)0.534 (2)1.0209 (19)0.050 (13)*
C67B0.6394 (3)0.51034 (14)0.99704 (12)0.0399 (6)
H67B0.679 (5)0.541 (2)1.0124 (16)0.035 (11)*
H67D0.661 (6)0.481 (3)1.017 (2)0.045 (14)*
O67B0.6890 (2)0.49501 (13)0.95631 (10)0.0476 (6)
C97B0.8149 (4)0.4831 (2)0.9620 (2)0.0637 (13)
H97B0.842 (7)0.505 (3)0.975 (2)0.061 (18)*
O57B0.4903 (2)0.56739 (9)0.96374 (7)0.0335 (4)
O47B0.4364 (2)0.42938 (9)0.99539 (7)0.0348 (4)
C1B0.3002 (5)0.4729 (2)1.1334 (2)0.0642 (11)
C2B0.2566 (6)0.5218 (3)1.1457 (2)0.0728 (13)
C3B0.1423 (8)0.5364 (3)1.1283 (4)0.092 (2)
H3B0.119 (6)0.576 (3)1.144 (2)0.051 (14)*
C4B0.0736 (8)0.5034 (5)1.0998 (3)0.101 (3)
C5B0.1176 (6)0.4540 (4)1.0895 (2)0.089 (2)
C6B0.2289 (6)0.4378 (4)1.1079 (3)0.0827 (18)
Cl4B0.0700 (3)0.5240 (2)1.07981 (16)0.1684 (18)
OB0.4096 (4)0.45258 (16)1.14817 (18)0.0748 (11)
C7B0.4887 (5)0.4856 (2)1.17198 (18)0.0617 (11)
H7B0.539 (4)0.4526 (18)1.1669 (14)0.026 (9)*
CB0.5369 (6)0.5282 (3)1.1416 (3)0.0766 (15)
O1B0.5485 (8)0.5214 (5)1.1028 (2)0.143 (4)
O2B0.5585 (6)0.5738 (2)1.15630 (19)0.0704 (12)*0.75
O2D0.6103 (13)0.5603 (5)1.1811 (4)0.054 (2)*0.25
W10.1297 (5)0.2893 (2)0.3638 (2)0.0802 (13)0.91
W20.1523 (5)0.2831 (3)0.4574 (2)0.107 (2)0.96
W30.7306 (3)0.22031 (12)0.08841 (10)0.0471 (5)
W40.2460 (12)0.1331 (6)0.6410 (4)0.111 (4)0.60
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C11A0.058 (2)0.0363 (14)0.0442 (16)0.0100 (13)0.0119 (14)0.0074 (12)
C21A0.059 (3)0.050 (2)0.066 (2)0.0078 (17)0.0189 (18)0.0162 (18)
C31A0.050 (2)0.0473 (19)0.065 (2)0.0012 (15)0.0022 (16)0.0181 (17)
O31A0.051 (2)0.073 (2)0.118 (4)0.0097 (16)0.003 (2)0.039 (2)
C81A0.064 (4)0.092 (5)0.144 (7)0.023 (3)0.046 (4)0.040 (5)
C41A0.058 (2)0.0386 (15)0.0386 (15)0.0013 (14)0.0001 (13)0.0036 (12)
C51A0.055 (2)0.0342 (13)0.0409 (15)0.0057 (12)0.0004 (13)0.0065 (11)
C61A0.062 (2)0.0367 (15)0.0499 (18)0.0040 (14)0.0118 (15)0.0062 (13)
O51A0.0699 (18)0.0354 (11)0.0368 (11)0.0063 (11)0.0000 (10)0.0016 (9)
O41A0.0678 (18)0.0371 (11)0.0402 (12)0.0023 (11)0.0084 (11)0.0058 (9)
C12A0.061 (2)0.0419 (16)0.0399 (16)0.0040 (14)0.0073 (14)0.0092 (13)
C22A0.059 (2)0.0385 (15)0.0450 (16)0.0075 (14)0.0009 (14)0.0025 (13)
O22A0.0560 (17)0.0531 (15)0.0481 (13)0.0058 (12)0.0077 (11)0.0010 (11)
C72A0.079 (3)0.058 (2)0.058 (2)0.012 (2)0.017 (2)0.0033 (19)
C32A0.049 (2)0.0405 (15)0.0460 (16)0.0033 (13)0.0009 (13)0.0002 (13)
O32A0.0602 (19)0.0519 (16)0.0637 (17)0.0125 (13)0.0030 (13)0.0147 (13)
C82A0.050 (3)0.102 (5)0.083 (4)0.001 (3)0.001 (2)0.038 (4)
C42A0.051 (2)0.0373 (14)0.0413 (15)0.0043 (12)0.0017 (13)0.0054 (12)
C52A0.062 (2)0.0412 (16)0.0408 (16)0.0048 (14)0.0064 (14)0.0103 (13)
C62A0.068 (3)0.0489 (19)0.054 (2)0.0131 (18)0.0085 (18)0.0141 (16)
O52A0.0662 (18)0.0423 (12)0.0362 (11)0.0009 (11)0.0071 (10)0.0074 (9)
O42A0.0526 (15)0.0375 (11)0.0412 (11)0.0034 (10)0.0030 (9)0.0003 (9)
C13A0.056 (2)0.0327 (14)0.057 (2)0.0036 (13)0.0109 (15)0.0011 (13)
C23A0.070 (3)0.0356 (15)0.053 (2)0.0016 (15)0.0123 (17)0.0064 (14)
O23A0.073 (2)0.0398 (13)0.0589 (17)0.0050 (12)0.0047 (14)0.0070 (11)
C73A0.087 (4)0.0378 (18)0.077 (3)0.0085 (19)0.013 (2)0.0028 (18)
C33A0.072 (3)0.0385 (16)0.0429 (17)0.0037 (16)0.0038 (16)0.0050 (13)
O33A0.098 (3)0.0422 (13)0.0493 (15)0.0068 (15)0.0035 (15)0.0099 (11)
C83A0.097 (4)0.057 (2)0.060 (3)0.010 (2)0.011 (2)0.006 (2)
C43A0.091 (3)0.0356 (15)0.0439 (18)0.0055 (17)0.0158 (18)0.0059 (13)
C53A0.075 (3)0.0371 (16)0.055 (2)0.0014 (16)0.0127 (18)0.0055 (15)
C63A0.071 (4)0.069 (3)0.071 (3)0.003 (2)0.016 (2)0.015 (3)
C93A0.099 (8)0.26 (2)0.126 (9)0.047 (9)0.027 (6)0.070 (11)
O53A0.0551 (18)0.0398 (12)0.0635 (17)0.0055 (11)0.0114 (12)0.0099 (11)
O43A0.106 (3)0.0364 (12)0.0397 (13)0.0100 (14)0.0167 (14)0.0065 (10)
C14A0.196 (9)0.047 (2)0.039 (2)0.025 (3)0.021 (3)0.0152 (17)
C24A0.179 (8)0.068 (3)0.043 (2)0.062 (4)0.005 (3)0.010 (2)
C34A0.115 (4)0.052 (2)0.0335 (16)0.024 (2)0.004 (2)0.0048 (15)
C44A0.107 (4)0.047 (2)0.0437 (18)0.001 (2)0.026 (2)0.0049 (15)
C54A0.141 (6)0.044 (2)0.067 (3)0.016 (3)0.057 (4)0.0000 (19)
O54A0.209 (6)0.0406 (16)0.068 (2)0.004 (2)0.077 (3)0.0101 (15)
O44A0.072 (2)0.0472 (14)0.0445 (13)0.0058 (13)0.0124 (12)0.0032 (11)
C15A0.061 (2)0.064 (2)0.0374 (15)0.0150 (18)0.0019 (14)0.0066 (15)
C25A0.047 (2)0.060 (2)0.0384 (15)0.0027 (15)0.0020 (13)0.0009 (14)
C35A0.0420 (19)0.057 (2)0.0396 (15)0.0040 (14)0.0015 (12)0.0001 (14)
O35A0.0551 (17)0.0559 (15)0.0481 (13)0.0008 (12)0.0027 (11)0.0028 (12)
C85A0.076 (3)0.060 (2)0.058 (2)0.015 (2)0.002 (2)0.0004 (19)
C45A0.0353 (18)0.072 (2)0.0376 (15)0.0060 (15)0.0005 (11)0.0056 (15)
C55A0.075 (3)0.081 (3)0.0405 (18)0.035 (2)0.0100 (17)0.0051 (18)
O55A0.069 (2)0.081 (2)0.0483 (15)0.0329 (18)0.0093 (13)0.0127 (15)
O45A0.0365 (13)0.0689 (17)0.0370 (11)0.0063 (11)0.0007 (9)0.0082 (11)
C16A0.0406 (19)0.062 (2)0.0395 (15)0.0022 (14)0.0047 (12)0.0005 (14)
C26A0.046 (2)0.060 (2)0.0329 (14)0.0058 (15)0.0013 (12)0.0005 (13)
O26A0.068 (2)0.0687 (19)0.0479 (15)0.0118 (15)0.0127 (13)0.0042 (14)
C36A0.0415 (18)0.0422 (15)0.0376 (14)0.0032 (12)0.0019 (11)0.0031 (12)
O36A0.0513 (15)0.0439 (12)0.0333 (10)0.0025 (10)0.0042 (9)0.0011 (9)
C86A0.065 (3)0.0487 (18)0.0460 (18)0.0065 (16)0.0003 (16)0.0023 (15)
C46A0.0342 (16)0.0459 (15)0.0353 (13)0.0012 (11)0.0014 (10)0.0013 (11)
C56A0.043 (2)0.0474 (17)0.0465 (17)0.0038 (13)0.0007 (13)0.0048 (13)
C66A0.067 (3)0.054 (2)0.071 (3)0.0163 (19)0.021 (2)0.006 (2)
O56A0.0411 (14)0.0568 (15)0.0430 (12)0.0090 (10)0.0016 (9)0.0037 (11)
O46A0.0352 (12)0.0398 (10)0.0392 (10)0.0005 (8)0.0028 (8)0.0041 (8)
C17A0.0463 (18)0.0326 (13)0.0365 (13)0.0018 (11)0.0010 (11)0.0014 (10)
C27A0.0480 (18)0.0340 (13)0.0338 (13)0.0040 (11)0.0014 (11)0.0023 (10)
O27A0.0497 (14)0.0417 (11)0.0382 (11)0.0057 (9)0.0002 (9)0.0082 (9)
C37A0.0393 (17)0.0351 (13)0.0389 (14)0.0061 (11)0.0006 (11)0.0023 (10)
O37A0.0420 (13)0.0370 (10)0.0430 (11)0.0088 (9)0.0008 (9)0.0011 (9)
C87A0.045 (2)0.054 (2)0.0519 (19)0.0038 (15)0.0008 (14)0.0091 (16)
C47A0.0403 (17)0.0330 (12)0.0346 (13)0.0042 (10)0.0009 (10)0.0005 (10)
C57A0.0383 (17)0.0365 (14)0.0401 (14)0.0037 (11)0.0013 (11)0.0022 (11)
C67A0.0434 (19)0.0417 (15)0.0430 (15)0.0032 (12)0.0035 (12)0.0046 (12)
O67A0.0528 (15)0.0437 (12)0.0379 (11)0.0016 (10)0.0053 (9)0.0037 (9)
C97A0.061 (2)0.0505 (19)0.0431 (17)0.0033 (16)0.0118 (15)0.0059 (15)
O57A0.0436 (13)0.0381 (11)0.0370 (10)0.0011 (9)0.0026 (8)0.0002 (8)
O47A0.0486 (14)0.0307 (10)0.0386 (11)0.0031 (8)0.0012 (9)0.0011 (8)
C1A0.0449 (18)0.0408 (15)0.0396 (14)0.0003 (12)0.0045 (12)0.0017 (12)
C2A0.053 (2)0.0395 (15)0.0422 (15)0.0071 (13)0.0044 (13)0.0002 (12)
C3A0.064 (2)0.0460 (17)0.0356 (14)0.0077 (15)0.0020 (13)0.0028 (13)
C4A0.064 (2)0.0415 (16)0.0391 (15)0.0045 (15)0.0017 (14)0.0017 (12)
C5A0.064 (2)0.0383 (16)0.0445 (16)0.0106 (15)0.0012 (15)0.0031 (13)
C6A0.0464 (19)0.0471 (17)0.0424 (16)0.0041 (13)0.0021 (13)0.0057 (13)
Cl4A0.0966 (9)0.0434 (4)0.0550 (5)0.0140 (5)0.0118 (5)0.0101 (4)
OA0.0514 (16)0.0411 (12)0.0539 (14)0.0005 (10)0.0063 (11)0.0038 (10)
C7A0.062 (2)0.0385 (16)0.0524 (19)0.0027 (15)0.0022 (16)0.0037 (14)
CA0.063 (3)0.060 (3)0.086 (3)0.003 (2)0.001 (2)0.039 (3)
O1A0.058 (2)0.070 (2)0.106 (3)0.0003 (17)0.0015 (19)0.021 (2)
C11B0.0422 (17)0.0362 (13)0.0328 (12)0.0073 (11)0.0047 (10)0.0032 (10)
C21B0.0428 (17)0.0426 (14)0.0331 (13)0.0097 (12)0.0023 (11)0.0019 (11)
C31B0.0359 (16)0.0338 (13)0.0411 (14)0.0035 (10)0.0052 (11)0.0044 (11)
O31B0.0432 (14)0.0373 (11)0.0519 (13)0.0009 (9)0.0075 (10)0.0078 (9)
C81B0.042 (2)0.057 (2)0.056 (2)0.0035 (15)0.0092 (15)0.0016 (16)
C41B0.0317 (15)0.0350 (13)0.0414 (14)0.0024 (10)0.0007 (10)0.0020 (11)
C51B0.0369 (15)0.0321 (12)0.0367 (13)0.0046 (10)0.0005 (10)0.0009 (10)
C61B0.0457 (19)0.0383 (15)0.0422 (15)0.0019 (12)0.0069 (12)0.0010 (12)
O61B0.0372 (14)0.0489 (13)0.0570 (14)0.0049 (10)0.0096 (10)0.0009 (11)
C91B0.049 (3)0.072 (3)0.057 (2)0.0083 (19)0.0035 (17)0.0043 (19)
O51B0.0367 (12)0.0400 (11)0.0383 (10)0.0046 (8)0.0009 (8)0.0030 (8)
O41B0.0364 (12)0.0345 (10)0.0390 (10)0.0039 (8)0.0023 (8)0.0017 (8)
C12B0.0423 (17)0.0352 (13)0.0394 (14)0.0065 (11)0.0018 (11)0.0037 (11)
C22B0.0460 (18)0.0345 (13)0.0421 (15)0.0051 (12)0.0074 (12)0.0039 (11)
O22B0.0468 (15)0.0377 (11)0.0481 (12)0.0035 (9)0.0084 (10)0.0041 (9)
C72B0.057 (2)0.0404 (15)0.0481 (17)0.0070 (14)0.0123 (15)0.0009 (13)
C32B0.0413 (17)0.0354 (13)0.0397 (14)0.0011 (11)0.0070 (11)0.0011 (11)
O32B0.0474 (15)0.0429 (12)0.0456 (12)0.0035 (10)0.0077 (10)0.0012 (10)
C82B0.048 (2)0.063 (2)0.0503 (19)0.0127 (17)0.0068 (15)0.0118 (17)
C42B0.0427 (18)0.0398 (14)0.0367 (14)0.0021 (12)0.0038 (11)0.0018 (11)
C52B0.0391 (17)0.0395 (14)0.0396 (14)0.0064 (11)0.0012 (11)0.0008 (11)
C62B0.0452 (19)0.0470 (16)0.0382 (14)0.0048 (13)0.0007 (12)0.0016 (12)
O62B0.0427 (15)0.0658 (17)0.0474 (13)0.0058 (12)0.0026 (10)0.0027 (12)
C92B0.048 (3)0.101 (4)0.052 (2)0.020 (2)0.0027 (18)0.018 (3)
O52B0.0371 (13)0.0461 (12)0.0384 (10)0.0072 (9)0.0010 (8)0.0005 (9)
O42B0.0402 (13)0.0368 (10)0.0368 (10)0.0035 (8)0.0052 (8)0.0013 (8)
C13B0.0461 (18)0.0383 (14)0.0352 (13)0.0006 (12)0.0045 (11)0.0023 (11)
C23B0.0444 (18)0.0389 (15)0.0409 (15)0.0020 (12)0.0036 (12)0.0043 (12)
O23B0.0404 (14)0.0487 (13)0.0436 (12)0.0055 (10)0.0018 (9)0.0077 (10)
C73B0.043 (2)0.0512 (19)0.059 (2)0.0092 (15)0.0017 (15)0.0025 (16)
C33B0.0381 (17)0.0423 (15)0.0365 (14)0.0004 (11)0.0016 (11)0.0008 (11)
C43B0.0368 (16)0.0378 (14)0.0366 (14)0.0004 (11)0.0046 (11)0.0006 (11)
C53B0.0392 (17)0.0423 (15)0.0372 (14)0.0004 (11)0.0012 (11)0.0012 (11)
C63B0.0361 (17)0.055 (2)0.0437 (16)0.0017 (13)0.0012 (12)0.0043 (14)
O53B0.0453 (13)0.0384 (11)0.0383 (11)0.0008 (9)0.0014 (9)0.0016 (8)
O43B0.0517 (14)0.0369 (11)0.0301 (9)0.0020 (9)0.0020 (8)0.0002 (8)
C14B0.050 (2)0.0435 (15)0.0319 (13)0.0024 (13)0.0014 (11)0.0002 (12)
C24B0.057 (2)0.0445 (16)0.0373 (14)0.0018 (14)0.0056 (13)0.0011 (12)
O24B0.0488 (16)0.0545 (15)0.0554 (15)0.0067 (12)0.0069 (11)0.0077 (12)
C34B0.0471 (19)0.0431 (15)0.0408 (15)0.0029 (13)0.0035 (12)0.0025 (12)
O34B0.0503 (18)0.0502 (15)0.075 (2)0.0093 (12)0.0135 (14)0.0088 (14)
C84B0.053 (3)0.065 (3)0.111 (6)0.005 (2)0.016 (3)0.023 (3)
C44B0.054 (2)0.0407 (15)0.0311 (13)0.0025 (13)0.0026 (12)0.0004 (11)
C54B0.0482 (19)0.0395 (14)0.0367 (14)0.0045 (12)0.0047 (12)0.0001 (11)
C64B0.053 (2)0.0436 (18)0.061 (2)0.0065 (15)0.0140 (17)0.0051 (15)
O54B0.0600 (16)0.0403 (11)0.0327 (10)0.0042 (10)0.0079 (9)0.0006 (9)
O44B0.0481 (13)0.0377 (11)0.0309 (9)0.0033 (9)0.0005 (8)0.0029 (8)
C15B0.0422 (18)0.0383 (14)0.0363 (13)0.0031 (11)0.0036 (11)0.0050 (11)
C25B0.0350 (16)0.0382 (14)0.0395 (14)0.0020 (10)0.0045 (11)0.0077 (11)
O25B0.0413 (14)0.0476 (12)0.0399 (11)0.0011 (9)0.0029 (9)0.0104 (9)
C75B0.045 (2)0.060 (2)0.0453 (17)0.0076 (15)0.0053 (13)0.0125 (15)
C35B0.0388 (16)0.0337 (12)0.0365 (13)0.0010 (10)0.0001 (11)0.0040 (10)
O35B0.0420 (13)0.0394 (11)0.0427 (11)0.0080 (9)0.0022 (9)0.0017 (9)
C85B0.043 (2)0.069 (2)0.0463 (18)0.0076 (17)0.0013 (14)0.0009 (17)
C45B0.0401 (17)0.0334 (12)0.0342 (13)0.0014 (10)0.0007 (10)0.0036 (10)
C55B0.0406 (18)0.0375 (14)0.0370 (14)0.0027 (11)0.0027 (11)0.0034 (11)
C65B0.0427 (19)0.0507 (17)0.0395 (15)0.0108 (13)0.0007 (12)0.0000 (13)
O65B0.0390 (14)0.0565 (15)0.0444 (12)0.0016 (10)0.0005 (9)0.0031 (10)
C95B0.035 (2)0.070 (3)0.085 (3)0.0082 (17)0.0008 (18)0.011 (2)
O55B0.0387 (13)0.0430 (11)0.0362 (10)0.0009 (8)0.0002 (8)0.0048 (8)
O45B0.0398 (12)0.0342 (10)0.0331 (9)0.0005 (8)0.0010 (8)0.0065 (7)
C16B0.0583 (18)0.0450 (14)0.0529 (14)0.0001 (11)0.0041 (12)0.0032 (11)
C26B0.0473 (19)0.0327 (13)0.0400 (14)0.0030 (11)0.0031 (12)0.0012 (11)
O26B0.0467 (14)0.0383 (11)0.0440 (12)0.0067 (9)0.0012 (9)0.0041 (9)
C36B0.0377 (16)0.0355 (13)0.0353 (13)0.0025 (10)0.0002 (10)0.0004 (10)
O36B0.0365 (12)0.0405 (11)0.0371 (10)0.0013 (8)0.0007 (8)0.0017 (8)
C86B0.0344 (17)0.0544 (19)0.0488 (17)0.0004 (13)0.0019 (12)0.0011 (14)
C46B0.0382 (16)0.0325 (13)0.0362 (13)0.0016 (10)0.0037 (10)0.0023 (10)
C56B0.0371 (16)0.0349 (13)0.0418 (14)0.0001 (10)0.0038 (11)0.0047 (11)
C66B0.0377 (17)0.0420 (15)0.0454 (16)0.0008 (12)0.0005 (12)0.0102 (12)
O66B0.0438 (15)0.0588 (15)0.0484 (14)0.0064 (11)0.0001 (10)0.0004 (12)
O56B0.0386 (12)0.0349 (10)0.0415 (11)0.0016 (8)0.0022 (8)0.0069 (8)
O46B0.0397 (12)0.0296 (9)0.0347 (9)0.0012 (7)0.0036 (8)0.0018 (7)
C17B0.0378 (16)0.0315 (12)0.0311 (12)0.0000 (10)0.0008 (10)0.0020 (9)
C27B0.0349 (15)0.0334 (12)0.0345 (13)0.0014 (10)0.0005 (10)0.0009 (10)
O27B0.0346 (12)0.0383 (11)0.0483 (12)0.0031 (8)0.0073 (9)0.0054 (9)
C77B0.056 (2)0.0451 (17)0.0494 (18)0.0065 (15)0.0187 (16)0.0009 (14)
C37B0.0357 (15)0.0314 (12)0.0371 (13)0.0019 (10)0.0009 (10)0.0018 (10)
O37B0.0389 (13)0.0346 (10)0.0494 (12)0.0055 (8)0.0038 (9)0.0031 (9)
C87B0.040 (2)0.0430 (19)0.089 (3)0.0083 (14)0.0049 (18)0.0003 (19)
C47B0.0364 (15)0.0320 (12)0.0311 (12)0.0001 (10)0.0015 (10)0.0002 (9)
C57B0.0363 (15)0.0339 (12)0.0312 (12)0.0025 (10)0.0044 (10)0.0036 (10)
C67B0.0360 (17)0.0411 (15)0.0418 (15)0.0013 (11)0.0060 (11)0.0069 (12)
O67B0.0324 (13)0.0597 (15)0.0506 (13)0.0020 (10)0.0003 (9)0.0157 (12)
C97B0.035 (2)0.075 (3)0.080 (3)0.0032 (17)0.0011 (18)0.032 (3)
O57B0.0351 (11)0.0318 (9)0.0335 (9)0.0020 (7)0.0004 (7)0.0021 (7)
O47B0.0384 (12)0.0323 (9)0.0340 (9)0.0056 (8)0.0044 (8)0.0040 (7)
C1B0.058 (3)0.064 (3)0.070 (3)0.001 (2)0.003 (2)0.004 (2)
C2B0.063 (3)0.065 (3)0.091 (4)0.007 (2)0.004 (3)0.004 (3)
C3B0.075 (4)0.071 (4)0.129 (6)0.007 (3)0.013 (4)0.019 (4)
C4B0.067 (4)0.136 (8)0.098 (5)0.005 (4)0.023 (3)0.040 (5)
C5B0.058 (3)0.132 (7)0.075 (3)0.014 (4)0.007 (2)0.012 (4)
C6B0.054 (3)0.106 (5)0.087 (4)0.005 (3)0.006 (3)0.022 (4)
Cl4B0.0847 (18)0.215 (4)0.200 (4)0.0201 (19)0.052 (2)0.083 (3)
OB0.060 (2)0.0567 (19)0.106 (3)0.0054 (15)0.0158 (19)0.012 (2)
C7B0.065 (3)0.056 (2)0.063 (2)0.0012 (19)0.013 (2)0.0062 (19)
CB0.066 (4)0.061 (3)0.103 (5)0.005 (2)0.014 (3)0.006 (3)
O1B0.132 (6)0.215 (10)0.078 (3)0.068 (6)0.030 (3)0.066 (5)
W10.077 (3)0.067 (2)0.098 (3)0.019 (2)0.016 (2)0.030 (2)
W20.063 (3)0.137 (5)0.119 (4)0.039 (3)0.023 (3)0.063 (4)
W30.0451 (15)0.0463 (13)0.0500 (13)0.0058 (10)0.0037 (10)0.0055 (10)
W40.108 (8)0.130 (9)0.095 (6)0.043 (7)0.011 (5)0.013 (6)
Geometric parameters (Å, º) top
C11A—O47A1.390 (4)C4A—Cl4A1.747 (4)
C11A—O51A1.409 (4)C5A—C6A1.388 (6)
C11A—C21A1.531 (7)OA—C7A1.400 (5)
C21A—O21C1.380 (9)C7A—CA1.552 (8)
C21A—O21A1.455 (7)CA—O2C1.135 (12)
C21A—C31A1.490 (7)CA—O2A1.248 (10)
O21A—C71A1.412 (10)CA—O1A1.296 (8)
O21C—C71C1.37 (2)C11B—O47B1.406 (4)
C31A—O31A1.410 (6)C11B—O51B1.409 (4)
C31A—C41A1.525 (6)C11B—C21B1.524 (5)
O31A—C81A1.380 (11)C21B—O21B1.421 (5)
C41A—O41A1.422 (5)C21B—O21D1.425 (9)
C41A—C51A1.520 (6)C21B—C31B1.519 (5)
C51A—O51A1.434 (4)O21B—C71B1.388 (7)
C51A—C61A1.511 (5)O21D—C71D1.363 (14)
C61A—O61C1.369 (9)C31B—O31B1.420 (4)
C61A—O61A1.435 (9)C31B—C41B1.513 (4)
O61A—C91A1.416 (15)O31B—C81B1.403 (5)
O61C—C91C1.497 (16)C41B—O41B1.427 (4)
O41A—C12A1.393 (4)C41B—C51B1.521 (4)
C12A—O52A1.430 (6)C51B—O51B1.420 (4)
C12A—C22A1.520 (5)C51B—C61B1.518 (5)
C22A—O22A1.421 (6)C61B—O61B1.406 (5)
C22A—C32A1.509 (5)O61B—C91B1.393 (6)
O22A—C72A1.419 (6)O41B—C12B1.406 (4)
C32A—O32A1.404 (5)C12B—O52B1.404 (4)
C32A—C42A1.503 (6)C12B—C22B1.519 (5)
O32A—C82A1.400 (7)C22B—O22B1.397 (5)
C42A—O42A1.429 (4)C22B—C32B1.525 (5)
C42A—C52A1.514 (5)O22B—C72B1.413 (4)
C52A—O52A1.424 (5)C32B—O32B1.431 (4)
C52A—C62A1.502 (7)C32B—C42B1.514 (5)
C62A—O62A1.346 (7)O32B—C82B1.408 (5)
C62A—O62C1.543 (9)C42B—O42B1.431 (4)
O62A—C92A1.405 (11)C42B—C52B1.518 (5)
O62C—C92C1.399 (15)C52B—O52B1.439 (4)
O42A—C13A1.378 (4)C52B—C62B1.506 (5)
C13A—O53A1.426 (5)C62B—O62B1.396 (5)
C13A—C23A1.539 (6)O62B—C92B1.400 (5)
C23A—O23A1.398 (6)O42B—C13B1.396 (4)
C23A—C33A1.499 (6)C13B—O53B1.422 (4)
O23A—C73A1.421 (6)C13B—C23B1.531 (5)
C33A—O33A1.421 (5)C23B—O23B1.401 (4)
C33A—C43A1.510 (8)C23B—C33B1.507 (5)
O33A—C83A1.388 (9)O23B—C73B1.427 (5)
C43A—O43A1.413 (5)C33B—O33D1.412 (10)
C43A—C53A1.543 (7)C33B—O33B1.414 (8)
C53A—O53A1.427 (5)C33B—C43B1.519 (4)
C53A—C63A1.508 (8)O33B—C83B1.433 (12)
C63A—O63A1.298 (17)O33D—C83D1.428 (17)
C63A—O63C1.464 (14)C43B—O43B1.422 (4)
O63A—O63C0.780 (17)C43B—C53B1.517 (5)
O63A—C93A1.57 (2)C53B—O53B1.442 (4)
O63C—C93A1.474 (17)C53B—C63B1.509 (5)
O43A—C14A1.401 (6)C63B—O63D1.371 (7)
C14A—O54A1.435 (13)C63B—O63B1.467 (8)
C14A—C24A1.500 (12)O63B—C93B1.496 (10)
C24A—O24A1.083 (12)O63D—C93D1.447 (11)
C24A—C34A1.490 (7)O43B—C14B1.398 (4)
C24A—O24C1.684 (13)C14B—O54B1.401 (5)
O24A—C74A1.405 (18)C14B—C24B1.537 (6)
O24C—C74C1.449 (13)C24B—O24B1.414 (5)
C34A—O34A1.357 (7)C24B—C34B1.511 (5)
C34A—C44A1.538 (10)O24B—C74B1.376 (8)
C34A—O34C1.613 (12)O24B—C74D1.42 (3)
O34A—C84A1.449 (10)C74B—C74D0.99 (3)
O34C—C84C1.56 (4)C34B—O34B1.405 (5)
C44A—O44A1.412 (6)C34B—C44B1.512 (6)
C44A—C54A1.523 (8)O34B—C84B1.382 (8)
C54A—C64C1.259 (14)C44B—O44B1.426 (4)
C54A—O54A1.429 (8)C44B—C54B1.535 (5)
C54A—C64A1.686 (12)C54B—O54B1.427 (4)
C64A—O64A1.371 (10)C54B—C64B1.495 (6)
O64A—C94A1.443 (12)C64B—O64D1.17 (2)
C64C—O64C1.394 (15)C64B—O64B1.370 (7)
O64C—C94C1.52 (2)O64B—C94B1.385 (10)
O44A—C15A1.395 (6)O64D—C94D1.44 (4)
C15A—O55A1.416 (5)O44B—C15B1.397 (4)
C15A—C25A1.497 (7)C15B—O55B1.422 (5)
C25A—O25A1.383 (6)C15B—C25B1.534 (5)
C25A—C35A1.538 (5)C25B—O25B1.409 (4)
C25A—O25C1.545 (14)C25B—C35B1.522 (4)
O25A—C75A1.431 (7)O25B—C75B1.396 (4)
O25C—C75C1.39 (2)C35B—O35B1.411 (4)
C35A—O35A1.402 (5)C35B—C45B1.510 (5)
C35A—C45A1.528 (5)O35B—C85B1.415 (5)
O35A—C85A1.412 (6)C45B—O45B1.432 (3)
C45A—O45A1.423 (4)C45B—C55B1.524 (4)
C45A—C55A1.520 (7)C55B—O55B1.438 (4)
C55A—O55A1.413 (5)C55B—C65B1.504 (5)
C55A—C65C1.429 (13)C65B—O65B1.404 (5)
C55A—C65A1.608 (9)O65B—C95B1.400 (6)
C65A—O65A1.404 (9)O45B—C16B1.393 (4)
O65A—C95A1.422 (10)C16B—O56B1.402 (4)
C65C—O65C1.33 (2)C16B—C26B1.538 (5)
C65C—O65E1.38 (3)C26B—O26B1.407 (4)
O65C—C95C1.40 (2)C26B—C36B1.514 (4)
O65E—C95E1.48 (5)O26B—C76B1.402 (6)
O45A—C16A1.399 (4)O26B—C76D1.49 (2)
C16A—O56A1.405 (5)C36B—O36B1.421 (4)
C16A—C26A1.522 (6)C36B—C46B1.525 (5)
C26A—O26A1.411 (5)O36B—C86B1.416 (5)
C26A—C36A1.512 (5)C46B—O46B1.420 (3)
O26A—C76C1.24 (3)C46B—C56B1.540 (5)
O26A—C76A1.384 (16)C56B—O56B1.432 (4)
C76A—C76C0.69 (3)C56B—C66B1.503 (5)
C36A—O36A1.421 (4)C66B—O66B1.428 (5)
C36A—C46A1.524 (5)O66B—C96B1.403 (8)
O36A—C86A1.409 (5)O66B—C96D1.437 (17)
C46A—O46A1.423 (4)C96B—C96D0.503 (17)
C46A—C56A1.522 (5)O46B—C17B1.398 (4)
C56A—O56A1.438 (5)C17B—O57B1.414 (4)
C56A—C66A1.501 (6)C17B—C27B1.528 (4)
C66A—O66A1.274 (9)C27B—O27B1.405 (4)
C66A—O66C1.587 (13)C27B—C37B1.517 (4)
O66A—C96A1.384 (12)O27B—C77B1.409 (4)
O66C—C96C1.461 (17)C37B—O37B1.418 (4)
O46A—C17A1.408 (4)C37B—C47B1.510 (4)
C17A—O57A1.403 (4)O37B—C87B1.409 (5)
C17A—C27A1.505 (5)C47B—O47B1.425 (3)
C27A—O27A1.426 (4)C47B—C57B1.531 (4)
C27A—C37A1.530 (5)C57B—O57B1.422 (4)
O27A—C77A1.419 (6)C57B—C67B1.505 (5)
O27A—C77C1.46 (3)C67B—O67B1.414 (4)
C77A—C77C0.84 (3)O67B—C97B1.410 (5)
C37A—O37A1.420 (4)C1B—OB1.355 (7)
C37A—C47A1.519 (4)C1B—C2B1.381 (8)
O37A—C87A1.401 (5)C1B—C6B1.386 (9)
C47A—O47A1.415 (4)C2B—C3B1.380 (10)
C47A—C57A1.527 (5)C3B—C4B1.387 (14)
C57A—O57A1.427 (4)C4B—C5B1.380 (16)
C57A—C67A1.504 (4)C4B—Cl4B1.731 (8)
C67A—O67A1.412 (5)C5B—C6B1.372 (10)
O67A—C97A1.415 (4)OB—C7B1.374 (6)
C1A—OA1.356 (5)C7B—CB1.521 (9)
C1A—C2A1.389 (6)CB—O1B1.189 (11)
C1A—C6A1.389 (5)CB—O2B1.254 (9)
C2A—C3A1.392 (5)CB—O2D1.613 (16)
C3A—C4A1.359 (5)O2B—O2D0.973 (14)
C4A—C5A1.379 (6)
O47A—C11A—O51A113.1 (3)C4A—C3A—C2A119.5 (4)
O47A—C11A—C21A110.4 (4)C3A—C4A—C5A122.3 (4)
O51A—C11A—C21A107.7 (3)C3A—C4A—Cl4A119.4 (3)
O21C—C21A—O21A23.0 (4)C5A—C4A—Cl4A118.3 (3)
O21C—C21A—C31A122.9 (6)C4A—C5A—C6A118.6 (3)
O21A—C21A—C31A100.1 (4)C1A—C6A—C5A120.0 (4)
O21C—C21A—C11A102.4 (5)C1A—OA—C7A117.1 (3)
O21A—C21A—C11A116.3 (4)OA—C7A—CA110.6 (4)
C31A—C21A—C11A109.1 (4)O2C—CA—O2A23.2 (6)
C71A—O21A—C21A110.1 (6)O2C—CA—O1A115.7 (8)
C71C—O21C—C21A115.7 (10)O2A—CA—O1A130.9 (6)
O31A—C31A—C21A108.9 (4)O2C—CA—C7A131.9 (7)
O31A—C31A—C41A109.5 (3)O2A—CA—C7A117.3 (6)
C21A—C31A—C41A111.5 (4)O1A—CA—C7A111.1 (6)
C81A—O31A—C31A113.1 (6)O47B—C11B—O51B110.6 (3)
O41A—C41A—C51A112.2 (3)O47B—C11B—C21B109.8 (3)
O41A—C41A—C31A103.8 (3)O51B—C11B—C21B109.4 (2)
C51A—C41A—C31A112.0 (3)O21B—C21B—O21D21.5 (4)
O51A—C51A—C61A105.3 (3)O21B—C21B—C31B102.8 (3)
O51A—C51A—C41A109.9 (3)O21D—C21B—C31B123.2 (5)
C61A—C51A—C41A113.4 (3)O21B—C21B—C11B115.9 (3)
O61C—C61A—O61A16.7 (4)O21D—C21B—C11B99.4 (5)
O61C—C61A—C51A109.3 (4)C31B—C21B—C11B110.2 (3)
O61A—C61A—C51A107.8 (4)C71B—O21B—C21B110.9 (4)
C91A—O61A—C61A109.2 (7)C71D—O21D—C21B116.7 (8)
C61A—O61C—C91C109.1 (8)O31B—C31B—C41B108.3 (3)
C11A—O51A—C51A113.5 (3)O31B—C31B—C21B109.7 (3)
C12A—O41A—C41A118.8 (3)C41B—C31B—C21B111.0 (3)
O41A—C12A—O52A111.9 (3)C81B—O31B—C31B113.7 (3)
O41A—C12A—C22A110.6 (3)O41B—C41B—C31B105.8 (3)
O52A—C12A—C22A108.1 (3)O41B—C41B—C51B110.1 (3)
O22A—C22A—C32A106.5 (3)C31B—C41B—C51B111.2 (3)
O22A—C22A—C12A112.9 (3)O51B—C51B—C61B107.1 (3)
C32A—C22A—C12A112.5 (3)O51B—C51B—C41B110.6 (3)
C72A—O22A—C22A113.9 (4)C61B—C51B—C41B113.2 (3)
O32A—C32A—C42A109.1 (3)O61B—C61B—C51B110.2 (3)
O32A—C32A—C22A108.7 (3)C91B—O61B—C61B114.1 (4)
C42A—C32A—C22A112.5 (3)C11B—O51B—C51B114.2 (3)
C82A—O32A—C32A113.9 (4)C12B—O41B—C41B119.3 (2)
O42A—C42A—C32A106.8 (3)O52B—C12B—O41B111.9 (3)
O42A—C42A—C52A110.9 (3)O52B—C12B—C22B108.7 (3)
C32A—C42A—C52A110.2 (3)O41B—C12B—C22B109.6 (3)
O52A—C52A—C62A107.9 (3)O22B—C22B—C12B114.6 (3)
O52A—C52A—C42A108.6 (3)O22B—C22B—C32B107.3 (3)
C62A—C52A—C42A116.5 (4)C12B—C22B—C32B108.3 (3)
O62A—C62A—C52A109.6 (4)C22B—O22B—C72B113.7 (3)
O62A—C62A—O62C16.9 (3)O32B—C32B—C42B107.2 (3)
C52A—C62A—O62C113.0 (4)O32B—C32B—C22B110.5 (3)
C62A—O62A—C92A109.2 (5)C42B—C32B—C22B110.4 (3)
C92C—O62C—C62A110.5 (7)C82B—O32B—C32B112.9 (3)
C52A—O52A—C12A111.7 (3)O42B—C42B—C32B108.0 (3)
C13A—O42A—C42A117.9 (3)O42B—C42B—C52B107.0 (3)
O42A—C13A—O53A112.6 (3)C32B—C42B—C52B112.3 (3)
O42A—C13A—C23A109.9 (3)O52B—C52B—C62B105.7 (3)
O53A—C13A—C23A108.8 (3)O52B—C52B—C42B111.9 (3)
O23A—C23A—C33A110.3 (4)C62B—C52B—C42B111.3 (3)
O23A—C23A—C13A111.8 (3)O62B—C62B—C52B110.8 (3)
C33A—C23A—C13A109.3 (3)C62B—O62B—C92B110.5 (4)
C23A—O23A—C73A113.3 (4)C12B—O52B—C52B113.4 (3)
O33A—C33A—C23A109.7 (3)C13B—O42B—C42B116.6 (3)
O33A—C33A—C43A110.6 (4)O42B—C13B—O53B111.6 (3)
C23A—C33A—C43A109.5 (4)O42B—C13B—C23B109.5 (3)
C83A—O33A—C33A113.7 (4)O53B—C13B—C23B109.7 (3)
O43A—C43A—C33A110.4 (4)O23B—C23B—C33B112.8 (3)
O43A—C43A—C53A109.6 (3)O23B—C23B—C13B108.6 (3)
C33A—C43A—C53A109.2 (3)C33B—C23B—C13B110.3 (3)
O53A—C53A—C63A106.2 (4)C23B—O23B—C73B113.2 (3)
O53A—C53A—C43A110.9 (4)O33D—C33B—O33B9.8 (5)
C63A—C53A—C43A113.3 (4)O33D—C33B—C23B110.1 (5)
O63A—C63A—O63C32.1 (8)O33B—C33B—C23B105.8 (4)
O63A—C63A—C53A112.8 (8)O33D—C33B—C43B113.7 (5)
O63C—C63A—C53A108.2 (7)O33B—C33B—C43B108.1 (4)
O63C—O63A—C63A85.7 (17)C23B—C33B—C43B108.7 (3)
O63C—O63A—C93A68.3 (18)C33B—O33B—C83B112.9 (7)
C63A—O63A—C93A114.7 (12)C33B—O33D—C83D116.0 (9)
O63A—O63C—C63A62.2 (15)O43B—C43B—C53B111.8 (3)
O63A—O63C—C93A82.2 (19)O43B—C43B—C33B107.4 (3)
C63A—O63C—C93A111.0 (11)C53B—C43B—C33B109.9 (3)
O63C—C93A—O63A29.5 (7)O53B—C53B—C63B105.7 (3)
C13A—O53A—C53A115.2 (3)O53B—C53B—C43B109.1 (3)
C14A—O43A—C43A114.0 (4)C63B—C53B—C43B115.1 (3)
O43A—C14A—O54A110.2 (6)O63D—C63B—O63B13.3 (3)
O43A—C14A—C24A112.1 (6)O63D—C63B—C53B111.8 (4)
O54A—C14A—C24A108.7 (6)O63B—C63B—C53B107.7 (4)
O24A—C24A—C34A120.4 (9)C63B—O63B—C93B103.1 (6)
O24A—C24A—C14A104.1 (7)C63B—O63D—C93D114.6 (6)
C34A—C24A—C14A114.3 (6)C13B—O53B—C53B113.0 (3)
O24A—C24A—O24C16.9 (5)C14B—O43B—C43B115.9 (3)
C34A—C24A—O24C103.8 (7)O43B—C14B—O54B110.6 (3)
C14A—C24A—O24C111.5 (6)O43B—C14B—C24B110.0 (3)
C24A—O24A—C74A118.6 (10)O54B—C14B—C24B108.6 (3)
C74C—O24C—C24A114.5 (7)O24B—C24B—C34B108.7 (3)
O34A—C34A—C24A109.4 (5)O24B—C24B—C14B111.1 (3)
O34A—C34A—C44A104.0 (4)C34B—C24B—C14B111.3 (3)
C24A—C34A—C44A110.0 (6)C74B—O24B—C24B114.2 (4)
O34A—C34A—O34C16.9 (4)C74B—O24B—C74D41.7 (14)
C24A—C34A—O34C105.9 (6)C24B—O24B—C74D119.4 (14)
C44A—C34A—O34C120.0 (5)C74D—C74B—O24B71 (2)
C34A—O34A—C84A112.3 (5)C74B—C74D—O24B67 (2)
C84C—O34C—C34A111.0 (13)O34B—C34B—C44B109.2 (3)
O44A—C44A—C54A112.2 (5)O34B—C34B—C24B107.8 (3)
O44A—C44A—C34A105.6 (4)C44B—C34B—C24B112.7 (3)
C54A—C44A—C34A111.8 (5)C84B—O34B—C34B115.2 (5)
C64C—C54A—O54A95.6 (7)O44B—C44B—C34B105.8 (3)
C64C—C54A—C44A111.3 (6)O44B—C44B—C54B112.3 (3)
O54A—C54A—C44A110.5 (7)C34B—C44B—C54B109.5 (3)
C64C—C54A—C64A20.3 (6)O54B—C54B—C64B106.7 (3)
O54A—C54A—C64A110.7 (5)O54B—C54B—C44B107.9 (3)
C44A—C54A—C64A115.4 (5)C64B—C54B—C44B115.7 (3)
O64A—C64A—C54A113.5 (7)O64D—C64B—O64B118.9 (11)
C64A—O64A—C94A114.9 (7)O64D—C64B—C54B123.0 (12)
C54A—C64C—O64C122.8 (11)O64B—C64B—C54B107.7 (4)
C64C—O64C—C94C111.3 (10)C64B—O64B—C94B112.3 (5)
C54A—O54A—C14A113.5 (5)C64B—O64D—C94D120 (2)
C15A—O44A—C44A119.1 (4)C14B—O54B—C54B113.7 (3)
O44A—C15A—O55A114.3 (4)C15B—O44B—C44B116.1 (2)
O44A—C15A—C25A110.9 (4)O44B—C15B—O55B112.3 (3)
O55A—C15A—C25A105.8 (4)O44B—C15B—C25B110.2 (3)
O25A—C25A—C15A107.3 (4)O55B—C15B—C25B108.5 (3)
O25A—C25A—C35A113.2 (4)O25B—C25B—C35B107.1 (3)
C15A—C25A—C35A109.2 (3)O25B—C25B—C15B113.1 (3)
O25A—C25A—O25C18.1 (5)C35B—C25B—C15B111.2 (3)
C15A—C25A—O25C119.6 (6)C75B—O25B—C25B113.4 (3)
C35A—C25A—O25C95.7 (6)O35B—C35B—C45B108.0 (3)
C25A—O25A—C75A111.0 (4)O35B—C35B—C25B109.8 (3)
C75C—O25C—C25A107.6 (13)C45B—C35B—C25B111.8 (3)
O35A—C35A—C45A110.6 (3)C35B—O35B—C85B114.7 (3)
O35A—C35A—C25A106.5 (3)O45B—C45B—C35B106.7 (3)
C45A—C35A—C25A112.1 (3)O45B—C45B—C55B108.1 (2)
C35A—O35A—C85A115.6 (4)C35B—C45B—C55B112.7 (3)
O45A—C45A—C55A113.9 (4)O55B—C55B—C65B106.9 (3)
O45A—C45A—C35A102.4 (3)O55B—C55B—C45B110.7 (3)
C55A—C45A—C35A112.7 (4)C65B—C55B—C45B114.6 (3)
O55A—C55A—C65C109.8 (6)O65B—C65B—C55B110.0 (3)
O55A—C55A—C45A109.5 (4)C95B—O65B—C65B111.6 (4)
C65C—C55A—C45A124.0 (7)C15B—O55B—C55B113.1 (3)
O55A—C55A—C65A104.0 (4)C16B—O45B—C45B118.6 (2)
C65C—C55A—C65A26.1 (5)O45B—C16B—O56B112.0 (3)
C45A—C55A—C65A105.8 (5)O45B—C16B—C26B108.9 (3)
O65A—C65A—C55A109.8 (6)O56B—C16B—C26B108.1 (3)
C65A—O65A—C95A115.4 (6)O26B—C26B—C36B108.0 (3)
O65C—C65C—O65E118.6 (17)O26B—C26B—C16B114.0 (3)
O65C—C65C—C55A104.5 (11)C36B—C26B—C16B109.1 (3)
O65E—C65C—C55A112.4 (16)C76B—O26B—C26B115.3 (4)
C65C—O65C—C95C116.3 (13)C76B—O26B—C76D14.8 (10)
C65C—O65E—C95E108 (3)C26B—O26B—C76D101.6 (12)
C55A—O55A—C15A113.5 (3)O36B—C36B—C26B110.5 (3)
C16A—O45A—C45A118.3 (3)O36B—C36B—C46B109.2 (3)
O45A—C16A—O56A111.5 (3)C26B—C36B—C46B108.1 (3)
O45A—C16A—C26A108.9 (3)C86B—O36B—C36B112.7 (3)
O56A—C16A—C26A108.6 (3)O46B—C46B—C36B108.9 (3)
O26A—C26A—C36A109.0 (3)O46B—C46B—C56B109.9 (3)
O26A—C26A—C16A110.4 (3)C36B—C46B—C56B109.2 (2)
C36A—C26A—C16A110.9 (3)O56B—C56B—C66B105.0 (3)
C76C—O26A—C76A29.8 (13)O56B—C56B—C46B110.4 (3)
C76C—O26A—C26A123.5 (13)C66B—C56B—C46B111.2 (3)
C76A—O26A—C26A111.1 (7)O66B—C66B—C56B109.5 (3)
C76C—C76A—O26A64 (3)C96B—O66B—C66B113.7 (4)
C76A—C76C—O26A87 (3)C96B—O66B—C96D20.4 (7)
O36A—C36A—C26A108.4 (3)C66B—O66B—C96D108.1 (7)
O36A—C36A—C46A111.0 (3)C96D—C96B—O66B84 (2)
C26A—C36A—C46A110.6 (3)C96B—C96D—O66B76 (2)
C86A—O36A—C36A113.3 (3)C16B—O56B—C56B115.5 (3)
O46A—C46A—C56A108.5 (3)C17B—O46B—C46B115.8 (2)
O46A—C46A—C36A110.7 (3)O46B—C17B—O57B111.5 (2)
C56A—C46A—C36A107.3 (3)O46B—C17B—C27B110.6 (3)
O56A—C56A—C66A108.8 (3)O57B—C17B—C27B108.8 (2)
O56A—C56A—C46A108.5 (3)O27B—C27B—C37B108.2 (3)
C66A—C56A—C46A115.5 (3)O27B—C27B—C17B112.9 (3)
O66A—C66A—C56A117.2 (6)C37B—C27B—C17B112.9 (2)
O66A—C66A—O66C15.2 (5)C27B—O27B—C77B112.4 (3)
C56A—C66A—O66C102.1 (6)O37B—C37B—C47B109.5 (3)
C66A—O66A—C96A112.5 (8)O37B—C37B—C27B107.6 (2)
C96C—O66C—C66A104.3 (10)C47B—C37B—C27B110.2 (3)
C16A—O56A—C56A112.3 (3)C87B—O37B—C37B113.9 (3)
C17A—O46A—C46A112.9 (3)O47B—C47B—C37B106.9 (2)
O57A—C17A—O46A112.2 (3)O47B—C47B—C57B111.3 (2)
O57A—C17A—C27A110.0 (3)C37B—C47B—C57B109.9 (2)
O46A—C17A—C27A109.5 (3)O57B—C57B—C67B107.4 (3)
O27A—C27A—C17A109.7 (3)O57B—C57B—C47B109.5 (2)
O27A—C27A—C37A110.2 (3)C67B—C57B—C47B114.0 (3)
C17A—C27A—C37A112.0 (3)O67B—C67B—C57B110.6 (3)
C77A—O27A—C27A111.9 (3)C97B—O67B—C67B111.6 (3)
C77A—O27A—C77C33.8 (11)C17B—O57B—C57B113.3 (2)
C27A—O27A—C77C121.5 (11)C11B—O47B—C47B117.1 (2)
C77C—C77A—O27A76 (2)OB—C1B—C2B124.2 (5)
C77A—C77C—O27A70 (2)OB—C1B—C6B113.6 (6)
O37A—C37A—C47A110.0 (3)C2B—C1B—C6B121.9 (6)
O37A—C37A—C27A108.8 (3)C3B—C2B—C1B117.2 (7)
C47A—C37A—C27A109.6 (3)C2B—C3B—C4B121.6 (8)
C87A—O37A—C37A113.3 (3)C5B—C4B—C3B120.0 (7)
O47A—C47A—C37A106.8 (3)C5B—C4B—Cl4B120.9 (8)
O47A—C47A—C57A111.3 (3)C3B—C4B—Cl4B119.1 (9)
C37A—C47A—C57A109.6 (3)C6B—C5B—C4B119.4 (7)
O57A—C57A—C67A106.5 (3)C5B—C6B—C1B119.6 (8)
O57A—C57A—C47A109.8 (3)C1B—OB—C7B117.4 (4)
C67A—C57A—C47A114.7 (3)OB—C7B—CB110.3 (5)
O67A—C67A—C57A110.2 (3)O1B—CB—O2B116.6 (8)
C67A—O67A—C97A110.0 (3)O1B—CB—C7B122.7 (7)
C17A—O57A—C57A114.2 (3)O2B—CB—C7B120.5 (7)
C11A—O47A—C47A117.8 (3)O1B—CB—O2D135.7 (8)
OA—C1A—C2A124.5 (3)O2B—CB—O2D37.0 (6)
OA—C1A—C6A115.3 (3)C7B—CB—O2D95.3 (7)
C2A—C1A—C6A120.2 (3)O2D—O2B—CB92.0 (10)
C1A—C2A—C3A119.4 (3)O2B—O2D—CB51.0 (7)
O47A—C11A—C21A—O21C69.2 (6)C57A—C67A—O67A—C97A172.8 (3)
O51A—C11A—C21A—O21C166.8 (5)O46A—C17A—O57A—C57A62.1 (4)
O47A—C11A—C21A—O21A49.7 (5)C27A—C17A—O57A—C57A60.0 (3)
O51A—C11A—C21A—O21A173.7 (4)C67A—C57A—O57A—C17A173.4 (3)
O47A—C11A—C21A—C31A62.5 (4)C47A—C57A—O57A—C17A61.9 (3)
O51A—C11A—C21A—C31A61.5 (4)O51A—C11A—O47A—C47A102.3 (4)
O21C—C21A—O21A—C71A20.6 (10)C21A—C11A—O47A—C47A136.9 (3)
C31A—C21A—O21A—C71A165.3 (5)C37A—C47A—O47A—C11A138.2 (3)
C11A—C21A—O21A—C71A77.4 (6)C57A—C47A—O47A—C11A102.2 (3)
O21A—C21A—O21C—C71C97.0 (16)OA—C1A—C2A—C3A178.3 (4)
C31A—C21A—O21C—C71C103.9 (12)C6A—C1A—C2A—C3A1.0 (6)
C11A—C21A—O21C—C71C133.2 (11)C1A—C2A—C3A—C4A0.5 (6)
O21C—C21A—C31A—O31A65.5 (6)C2A—C3A—C4A—C5A0.1 (6)
O21A—C21A—C31A—O31A62.8 (4)C2A—C3A—C4A—Cl4A178.5 (3)
C11A—C21A—C31A—O31A174.7 (4)C3A—C4A—C5A—C6A0.3 (6)
O21C—C21A—C31A—C41A173.6 (5)Cl4A—C4A—C5A—C6A178.4 (3)
O21A—C21A—C31A—C41A176.4 (4)OA—C1A—C6A—C5A178.4 (3)
C11A—C21A—C31A—C41A53.9 (4)C2A—C1A—C6A—C5A0.9 (6)
C21A—C31A—O31A—C81A126.0 (6)C4A—C5A—C6A—C1A0.3 (6)
C41A—C31A—O31A—C81A111.9 (6)C2A—C1A—OA—C7A14.3 (5)
O31A—C31A—C41A—O41A69.6 (5)C6A—C1A—OA—C7A168.3 (3)
C21A—C31A—C41A—O41A169.9 (3)C1A—OA—C7A—CA73.2 (5)
O31A—C31A—C41A—C51A169.2 (4)OA—C7A—CA—O2C4.8 (12)
C21A—C31A—C41A—C51A48.6 (5)OA—C7A—CA—O2A17.2 (7)
O41A—C41A—C51A—O51A165.4 (3)OA—C7A—CA—O1A171.2 (4)
C31A—C41A—C51A—O51A49.2 (4)O47B—C11B—C21B—O21B51.4 (4)
O41A—C41A—C51A—C61A77.0 (4)O51B—C11B—C21B—O21B173.0 (3)
C31A—C41A—C51A—C61A166.8 (4)O47B—C11B—C21B—O21D66.1 (5)
O51A—C51A—C61A—O61C71.1 (6)O51B—C11B—C21B—O21D172.4 (5)
C41A—C51A—C61A—O61C168.7 (5)O47B—C11B—C21B—C31B64.7 (3)
O51A—C51A—C61A—O61A88.6 (5)O51B—C11B—C21B—C31B56.9 (3)
C41A—C51A—C61A—O61A151.2 (5)O21D—C21B—O21B—C71B28.9 (10)
O61C—C61A—O61A—C91A70.1 (19)C31B—C21B—O21B—C71B168.2 (4)
C51A—C61A—O61A—C91A168.2 (9)C11B—C21B—O21B—C71B71.6 (4)
O61A—C61A—O61C—C91C68.6 (18)O21B—C21B—O21D—C71D86.6 (14)
C51A—C61A—O61C—C91C156.2 (8)C31B—C21B—O21D—C71D106.6 (10)
O47A—C11A—O51A—C51A56.1 (5)C11B—C21B—O21D—C71D131.6 (9)
C21A—C11A—O51A—C51A66.2 (4)O21B—C21B—C31B—O31B64.0 (3)
C61A—C51A—O51A—C11A177.3 (3)O21D—C21B—C31B—O31B71.4 (6)
C41A—C51A—O51A—C11A60.2 (4)C11B—C21B—C31B—O31B171.9 (3)
C51A—C41A—O41A—C12A87.4 (4)O21B—C21B—C31B—C41B176.3 (3)
C31A—C41A—O41A—C12A151.5 (4)O21D—C21B—C31B—C41B168.9 (5)
C41A—O41A—C12A—O52A101.1 (4)C11B—C21B—C31B—C41B52.2 (3)
C41A—O41A—C12A—C22A138.3 (4)C41B—C31B—O31B—C81B130.2 (3)
O41A—C12A—C22A—O22A50.4 (4)C21B—C31B—O31B—C81B108.5 (4)
O52A—C12A—C22A—O22A173.3 (3)O31B—C31B—C41B—O41B69.8 (3)
O41A—C12A—C22A—C32A70.1 (5)C21B—C31B—C41B—O41B169.6 (2)
O52A—C12A—C22A—C32A52.7 (4)O31B—C31B—C41B—C51B170.6 (3)
C32A—C22A—O22A—C72A179.9 (3)C21B—C31B—C41B—C51B50.0 (3)
C12A—C22A—O22A—C72A56.0 (4)O41B—C41B—C51B—O51B169.3 (2)
O22A—C22A—C32A—O32A68.4 (4)C31B—C41B—C51B—O51B52.3 (4)
C12A—C22A—C32A—O32A167.5 (4)O41B—C41B—C51B—C61B70.5 (3)
O22A—C22A—C32A—C42A170.7 (3)C31B—C41B—C51B—C61B172.5 (3)
C12A—C22A—C32A—C42A46.6 (4)O51B—C51B—C61B—O61B60.4 (3)
C42A—C32A—O32A—C82A134.3 (5)C41B—C51B—C61B—O61B61.8 (4)
C22A—C32A—O32A—C82A102.7 (5)C51B—C61B—O61B—C91B118.3 (4)
O32A—C32A—C42A—O42A70.7 (4)O47B—C11B—O51B—C51B58.8 (3)
C22A—C32A—C42A—O42A168.6 (3)C21B—C11B—O51B—C51B62.3 (3)
O32A—C32A—C42A—C52A168.9 (3)C61B—C51B—O51B—C11B176.2 (3)
C22A—C32A—C42A—C52A48.2 (4)C41B—C51B—O51B—C11B60.0 (3)
O42A—C42A—C52A—O52A175.6 (3)C31B—C41B—O41B—C12B130.3 (3)
C32A—C42A—C52A—O52A57.6 (4)C51B—C41B—O41B—C12B109.4 (3)
O42A—C42A—C52A—C62A62.3 (4)C41B—O41B—C12B—O52B109.0 (3)
C32A—C42A—C52A—C62A179.7 (3)C41B—O41B—C12B—C22B130.2 (3)
O52A—C52A—C62A—O62A63.3 (5)O52B—C12B—C22B—O22B177.2 (3)
C42A—C52A—C62A—O62A59.2 (5)O41B—C12B—C22B—O22B60.1 (4)
O52A—C52A—C62A—O62C81.0 (5)O52B—C12B—C22B—C32B63.0 (3)
C42A—C52A—C62A—O62C41.5 (5)O41B—C12B—C22B—C32B59.7 (3)
C52A—C62A—O62A—C92A169.5 (6)C12B—C22B—O22B—C72B68.8 (4)
O62C—C62A—O62A—C92A85.9 (15)C32B—C22B—O22B—C72B170.8 (3)
O62A—C62A—O62C—C92C93.2 (16)O22B—C22B—C32B—O32B61.5 (3)
C52A—C62A—O62C—C92C175.1 (7)C12B—C22B—C32B—O32B174.2 (3)
C62A—C52A—O52A—C12A164.8 (3)O22B—C22B—C32B—C42B180.0 (3)
C42A—C52A—O52A—C12A68.1 (4)C12B—C22B—C32B—C42B55.7 (3)
O41A—C12A—O52A—C52A57.4 (4)C42B—C32B—O32B—C82B141.0 (3)
C22A—C12A—O52A—C52A64.7 (4)C22B—C32B—O32B—C82B98.6 (4)
C32A—C42A—O42A—C13A126.9 (4)O32B—C32B—C42B—O42B73.1 (3)
C52A—C42A—O42A—C13A113.1 (4)C22B—C32B—C42B—O42B166.5 (3)
C42A—O42A—C13A—O53A99.6 (4)O32B—C32B—C42B—C52B169.1 (3)
C42A—O42A—C13A—C23A139.0 (3)C22B—C32B—C42B—C52B48.7 (4)
O42A—C13A—C23A—O23A57.5 (4)O42B—C42B—C52B—O52B165.7 (2)
O53A—C13A—C23A—O23A178.8 (3)C32B—C42B—C52B—O52B47.4 (4)
O42A—C13A—C23A—C33A64.8 (4)O42B—C42B—C52B—C62B76.3 (3)
O53A—C13A—C23A—C33A58.8 (4)C32B—C42B—C52B—C62B165.4 (3)
C33A—C23A—O23A—C73A161.0 (4)O52B—C52B—C62B—O62B74.8 (4)
C13A—C23A—O23A—C73A77.2 (4)C42B—C52B—C62B—O62B163.6 (3)
O23A—C23A—C33A—O33A55.3 (5)C52B—C62B—O62B—C92B178.0 (4)
C13A—C23A—C33A—O33A178.5 (4)O41B—C12B—O52B—C52B57.0 (4)
O23A—C23A—C33A—C43A176.8 (3)C22B—C12B—O52B—C52B64.3 (3)
C13A—C23A—C33A—C43A59.9 (4)C62B—C52B—O52B—C12B177.5 (3)
C23A—C33A—O33A—C83A111.2 (5)C42B—C52B—O52B—C12B56.3 (4)
C43A—C33A—O33A—C83A127.9 (4)C32B—C42B—O42B—C13B108.7 (3)
O33A—C33A—C43A—O43A61.6 (4)C52B—C42B—O42B—C13B130.2 (3)
C23A—C33A—C43A—O43A177.4 (3)C42B—O42B—C13B—O53B92.7 (3)
O33A—C33A—C43A—C53A177.9 (3)C42B—O42B—C13B—C23B145.7 (3)
C23A—C33A—C43A—C53A56.9 (4)O42B—C13B—C23B—O23B58.4 (4)
O43A—C43A—C53A—O53A174.9 (4)O53B—C13B—C23B—O23B178.8 (3)
C33A—C43A—C53A—O53A53.9 (5)O42B—C13B—C23B—C33B65.7 (3)
O43A—C43A—C53A—C63A65.7 (5)O53B—C13B—C23B—C33B57.0 (4)
C33A—C43A—C53A—C63A173.2 (4)C33B—C23B—O23B—C73B96.5 (4)
O53A—C53A—C63A—O63A77.1 (10)C13B—C23B—O23B—C73B140.8 (3)
C43A—C53A—C63A—O63A160.9 (10)O23B—C23B—C33B—O33D57.4 (6)
O53A—C53A—C63A—O63C111.0 (7)C13B—C23B—C33B—O33D179.0 (5)
C43A—C53A—C63A—O63C126.9 (7)O23B—C23B—C33B—O33B66.6 (5)
C53A—C63A—O63A—O63C88.2 (17)C13B—C23B—C33B—O33B171.7 (4)
O63C—C63A—O63A—C93A63.8 (19)O23B—C23B—C33B—C43B177.4 (3)
C53A—C63A—O63A—C93A152.0 (12)C13B—C23B—C33B—C43B55.8 (4)
C93A—O63A—O63C—C63A118.7 (9)O33D—C33B—O33B—C83B20 (3)
C63A—O63A—O63C—C93A118.7 (9)C23B—C33B—O33B—C83B137.4 (6)
C53A—C63A—O63C—O63A104.0 (17)C43B—C33B—O33B—C83B106.3 (6)
O63A—C63A—O63C—C93A68.5 (19)O33B—C33B—O33D—C83D153 (4)
C53A—C63A—O63C—C93A172.5 (10)C23B—C33B—O33D—C83D141.3 (8)
C63A—O63C—C93A—O63A56.2 (15)C43B—C33B—O33D—C83D96.4 (9)
C63A—O63A—C93A—O63C74.3 (17)O33D—C33B—C43B—O43B58.1 (6)
O42A—C13A—O53A—C53A63.6 (5)O33B—C33B—C43B—O43B66.8 (5)
C23A—C13A—O53A—C53A58.4 (4)C23B—C33B—C43B—O43B178.8 (3)
C63A—C53A—O53A—C13A179.9 (4)O33D—C33B—C43B—C53B179.9 (5)
C43A—C53A—O53A—C13A56.6 (5)O33B—C33B—C43B—C53B171.4 (4)
C33A—C43A—O43A—C14A102.1 (6)C23B—C33B—C43B—C53B57.0 (4)
C53A—C43A—O43A—C14A137.6 (6)O43B—C43B—C53B—O53B177.8 (3)
C43A—O43A—C14A—O54A86.0 (5)C33B—C43B—C53B—O53B58.6 (3)
C43A—O43A—C14A—C24A152.8 (6)O43B—C43B—C53B—C63B63.6 (4)
O43A—C14A—C24A—O24A67.0 (8)C33B—C43B—C53B—C63B177.2 (3)
O54A—C14A—C24A—O24A170.9 (6)O53B—C53B—C63B—O63D74.3 (5)
O43A—C14A—C24A—C34A66.4 (10)C43B—C53B—C63B—O63D46.2 (6)
O54A—C14A—C24A—C34A55.7 (7)O53B—C53B—C63B—O63B60.7 (5)
O43A—C14A—C24A—O24C51.0 (7)C43B—C53B—C63B—O63B59.7 (5)
O54A—C14A—C24A—O24C173.0 (4)O63D—C63B—O63B—C93B61.1 (18)
C34A—C24A—O24A—C74A95.9 (11)C53B—C63B—O63B—C93B171.0 (6)
C14A—C24A—O24A—C74A134.2 (10)O63B—C63B—O63D—C93D82.5 (19)
O24C—C24A—O24A—C74A108 (2)C53B—C63B—O63D—C93D157.3 (7)
O24A—C24A—O24C—C74C64.5 (16)O42B—C13B—O53B—C53B61.2 (4)
C34A—C24A—O24C—C74C105.0 (7)C23B—C13B—O53B—C53B60.3 (4)
C14A—C24A—O24C—C74C131.4 (7)C63B—C53B—O53B—C13B174.3 (3)
O24A—C24A—C34A—O34A71.2 (8)C43B—C53B—O53B—C13B61.4 (4)
C14A—C24A—C34A—O34A163.5 (6)C53B—C43B—O43B—C14B90.1 (4)
O24C—C24A—C34A—O34A74.8 (6)C33B—C43B—O43B—C14B149.3 (3)
O24A—C24A—C34A—C44A175.1 (6)C43B—O43B—C14B—O54B119.1 (3)
C14A—C24A—C34A—C44A49.9 (7)C43B—O43B—C14B—C24B120.9 (3)
O24C—C24A—C34A—C44A171.6 (4)O43B—C14B—C24B—O24B53.0 (4)
O24A—C24A—C34A—O34C53.9 (9)O54B—C14B—C24B—O24B174.1 (3)
C14A—C24A—C34A—O34C179.1 (7)O43B—C14B—C24B—C34B68.4 (4)
O24C—C24A—C34A—O34C57.4 (6)O54B—C14B—C24B—C34B52.8 (4)
C24A—C34A—O34A—C84A131.5 (7)C34B—C24B—O24B—C74B148.5 (4)
C44A—C34A—O34A—C84A111.1 (5)C14B—C24B—O24B—C74B88.6 (5)
O34C—C34A—O34A—C84A50.7 (14)C34B—C24B—O24B—C74D101.9 (16)
O34A—C34A—O34C—C84C115 (2)C14B—C24B—O24B—C74D135.3 (16)
C24A—C34A—O34C—C84C140.6 (15)C24B—O24B—C74B—C74D108 (2)
C44A—C34A—O34C—C84C94.3 (15)C24B—O24B—C74D—C74B94.4 (17)
O34A—C34A—C44A—O44A73.2 (4)O24B—C24B—C34B—O34B68.3 (4)
C24A—C34A—C44A—O44A169.7 (4)C14B—C24B—C34B—O34B169.0 (3)
O34C—C34A—C44A—O44A67.2 (6)O24B—C24B—C34B—C44B171.1 (3)
O34A—C34A—C44A—C54A164.5 (4)C14B—C24B—C34B—C44B48.4 (4)
C24A—C34A—C44A—C54A47.4 (5)C44B—C34B—O34B—C84B121.0 (4)
O34C—C34A—C44A—C54A170.5 (5)C24B—C34B—O34B—C84B116.2 (4)
O44A—C44A—C54A—C64C84.1 (8)O34B—C34B—C44B—O44B68.7 (4)
C34A—C44A—C54A—C64C157.5 (7)C24B—C34B—C44B—O44B171.5 (3)
O44A—C44A—C54A—O54A171.0 (4)O34B—C34B—C44B—C54B170.0 (3)
C34A—C44A—C54A—O54A52.6 (5)C24B—C34B—C44B—C54B50.3 (4)
O44A—C44A—C54A—C64A62.4 (6)O44B—C44B—C54B—O54B174.0 (3)
C34A—C44A—C54A—C64A179.2 (5)C34B—C44B—C54B—O54B56.8 (3)
C64C—C54A—C64A—O64A38.0 (16)O44B—C44B—C54B—C64B66.5 (4)
O54A—C54A—C64A—O64A81.7 (7)C34B—C44B—C54B—C64B176.2 (3)
C44A—C54A—C64A—O64A44.8 (8)O54B—C54B—C64B—O64D68.7 (13)
C54A—C64A—O64A—C94A79.2 (8)C44B—C54B—C64B—O64D51.4 (13)
O54A—C54A—C64C—O64C81.4 (11)O54B—C54B—C64B—O64B75.6 (4)
C44A—C54A—C64C—O64C33.2 (13)C44B—C54B—C64B—O64B164.4 (3)
C64A—C54A—C64C—O64C139 (2)O64D—C64B—O64B—C94B27.9 (14)
C54A—C64C—O64C—C94C160.3 (11)C54B—C64B—O64B—C94B173.9 (5)
C64C—C54A—O54A—C14A175.8 (7)O64B—C64B—O64D—C94D50 (3)
C44A—C54A—O54A—C14A60.6 (6)C54B—C64B—O64D—C94D169.9 (18)
C64A—C54A—O54A—C14A170.2 (5)O43B—C14B—O54B—C54B56.4 (4)
O43A—C14A—O54A—C54A62.4 (6)C24B—C14B—O54B—C54B64.3 (4)
C24A—C14A—O54A—C54A60.8 (6)C64B—C54B—O54B—C14B168.0 (3)
C54A—C44A—O44A—C15A86.3 (5)C44B—C54B—O54B—C14B67.0 (4)
C34A—C44A—O44A—C15A151.7 (4)C34B—C44B—O44B—C15B136.3 (3)
C44A—O44A—C15A—O55A103.2 (5)C54B—C44B—O44B—C15B104.3 (3)
C44A—O44A—C15A—C25A137.3 (4)C44B—O44B—C15B—O55B99.8 (3)
O44A—C15A—C25A—O25A60.9 (4)C44B—O44B—C15B—C25B139.1 (3)
O55A—C15A—C25A—O25A174.7 (4)O44B—C15B—C25B—O25B54.5 (4)
O44A—C15A—C25A—C35A62.2 (4)O55B—C15B—C25B—O25B177.8 (2)
O55A—C15A—C25A—C35A62.2 (4)O44B—C15B—C25B—C35B66.1 (4)
O44A—C15A—C25A—O25C46.4 (7)O55B—C15B—C25B—C35B57.3 (3)
O55A—C15A—C25A—O25C170.9 (7)C35B—C25B—O25B—C75B164.5 (3)
C15A—C25A—O25A—C75A135.3 (4)C15B—C25B—O25B—C75B72.7 (4)
C35A—C25A—O25A—C75A104.1 (5)O25B—C25B—C35B—O35B66.8 (3)
O25C—C25A—O25A—C75A89.1 (18)C15B—C25B—C35B—O35B169.2 (3)
O25A—C25A—O25C—C75C35.5 (15)O25B—C25B—C35B—C45B173.3 (3)
C15A—C25A—O25C—C75C85.8 (12)C15B—C25B—C35B—C45B49.3 (4)
C35A—C25A—O25C—C75C158.3 (11)C45B—C35B—O35B—C85B139.5 (3)
O25A—C25A—C35A—O35A69.1 (4)C25B—C35B—O35B—C85B98.3 (3)
C15A—C25A—C35A—O35A171.4 (3)O35B—C35B—C45B—O45B74.7 (3)
O25C—C25A—C35A—O35A64.5 (6)C25B—C35B—C45B—O45B164.3 (2)
O25A—C25A—C35A—C45A169.8 (4)O35B—C35B—C45B—C55B166.7 (2)
C15A—C25A—C35A—C45A50.4 (5)C25B—C35B—C45B—C55B45.8 (3)
O25C—C25A—C35A—C45A174.5 (6)O45B—C45B—C55B—O55B167.8 (3)
C45A—C35A—O35A—C85A100.2 (4)C35B—C45B—C55B—O55B50.1 (4)
C25A—C35A—O35A—C85A137.8 (4)O45B—C45B—C55B—C65B71.2 (3)
O35A—C35A—C45A—O45A76.3 (4)C35B—C45B—C55B—C65B171.1 (3)
C25A—C35A—C45A—O45A165.1 (3)O55B—C55B—C65B—O65B64.9 (3)
O35A—C35A—C45A—C55A160.9 (4)C45B—C55B—C65B—O65B58.2 (4)
C25A—C35A—C45A—C55A42.2 (5)C55B—C65B—O65B—C95B179.3 (3)
O45A—C45A—C55A—O55A162.4 (4)O44B—C15B—O55B—C55B57.9 (4)
C35A—C45A—C55A—O55A46.3 (6)C25B—C15B—O55B—C55B64.1 (3)
O45A—C45A—C55A—C65C65.4 (9)C65B—C55B—O55B—C15B173.7 (3)
C35A—C45A—C55A—C65C178.5 (8)C45B—C55B—O55B—C15B60.8 (4)
O45A—C45A—C55A—C65A86.2 (5)C35B—C45B—O45B—C16B123.4 (3)
C35A—C45A—C55A—C65A157.7 (4)C55B—C45B—O45B—C16B115.1 (3)
O55A—C55A—C65A—O65A56.4 (7)C45B—O45B—C16B—O56B101.1 (3)
C65C—C55A—C65A—O65A50.2 (12)C45B—O45B—C16B—C26B139.4 (3)
C45A—C55A—C65A—O65A171.7 (5)O45B—C16B—C26B—O26B59.8 (3)
C55A—C65A—O65A—C95A99.0 (7)O56B—C16B—C26B—O26B178.4 (3)
O55A—C55A—C65C—O65C69.5 (11)O45B—C16B—C26B—C36B61.1 (3)
C45A—C55A—C65C—O65C62.6 (12)O56B—C16B—C26B—C36B60.8 (3)
C65A—C55A—C65C—O65C11.7 (9)C36B—C26B—O26B—C76B165.7 (3)
O55A—C55A—C65C—O65E60.3 (18)C16B—C26B—O26B—C76B72.9 (4)
C45A—C55A—C65C—O65E167.6 (15)C36B—C26B—O26B—C76D159.8 (9)
C65A—C55A—C65C—O65E142 (2)C16B—C26B—O26B—C76D78.7 (9)
O65E—C65C—O65C—C95C36 (2)O26B—C26B—C36B—O36B55.4 (3)
C55A—C65C—O65C—C95C89.8 (14)C16B—C26B—C36B—O36B179.8 (3)
O65C—C65C—O65E—C95E42 (3)O26B—C26B—C36B—C46B174.9 (3)
C55A—C65C—O65E—C95E164 (2)C16B—C26B—C36B—C46B60.7 (3)
C65C—C55A—O55A—C15A157.5 (7)C26B—C36B—O36B—C86B106.7 (3)
C45A—C55A—O55A—C15A63.3 (6)C46B—C36B—O36B—C86B134.5 (3)
C65A—C55A—O55A—C15A175.9 (5)O36B—C36B—C46B—O46B62.6 (3)
O44A—C15A—O55A—C55A50.4 (6)C26B—C36B—C46B—O46B177.1 (2)
C25A—C15A—O55A—C55A71.9 (6)O36B—C36B—C46B—C56B177.3 (2)
C55A—C45A—O45A—C16A75.3 (5)C26B—C36B—C46B—C56B57.0 (3)
C35A—C45A—O45A—C16A162.7 (4)O46B—C46B—C56B—O56B173.5 (2)
C45A—O45A—C16A—O56A107.0 (4)C36B—C46B—C56B—O56B54.0 (3)
C45A—O45A—C16A—C26A133.3 (4)O46B—C46B—C56B—C66B70.4 (3)
O45A—C16A—C26A—O26A54.8 (4)C36B—C46B—C56B—C66B170.1 (3)
O56A—C16A—C26A—O26A176.4 (3)O56B—C56B—C66B—O66B75.0 (3)
O45A—C16A—C26A—C36A66.1 (4)C46B—C56B—C66B—O66B165.6 (3)
O56A—C16A—C26A—C36A55.5 (4)C56B—C66B—O66B—C96B170.6 (5)
C36A—C26A—O26A—C76C176.9 (17)C56B—C66B—O66B—C96D149.6 (9)
C16A—C26A—O26A—C76C61.1 (17)C66B—O66B—C96B—C96D78 (2)
C36A—C26A—O26A—C76A146.2 (8)C66B—O66B—C96D—C96B109 (2)
C16A—C26A—O26A—C76A91.7 (8)O45B—C16B—O56B—C56B59.7 (3)
C26A—O26A—C76A—C76C121 (3)C26B—C16B—O56B—C56B60.3 (3)
C26A—O26A—C76C—C76A73 (3)C66B—C56B—O56B—C16B177.7 (3)
O26A—C26A—C36A—O36A63.1 (4)C46B—C56B—O56B—C16B57.8 (3)
C16A—C26A—C36A—O36A175.2 (3)C36B—C46B—O46B—C17B118.0 (3)
O26A—C26A—C36A—C46A175.1 (3)C56B—C46B—O46B—C17B122.4 (3)
C16A—C26A—C36A—C46A53.3 (4)C46B—O46B—C17B—O57B96.9 (3)
C26A—C36A—O36A—C86A121.3 (3)C46B—O46B—C17B—C27B141.9 (3)
C46A—C36A—O36A—C86A117.1 (3)O46B—C17B—C27B—O27B53.6 (3)
O36A—C36A—C46A—O46A66.3 (3)O57B—C17B—C27B—O27B176.5 (2)
C26A—C36A—C46A—O46A173.4 (3)O46B—C17B—C27B—C37B69.5 (3)
O36A—C36A—C46A—C56A175.5 (3)O57B—C17B—C27B—C37B53.4 (3)
C26A—C36A—C46A—C56A55.2 (4)C37B—C27B—O27B—C77B146.2 (3)
O46A—C46A—C56A—O56A179.8 (3)C17B—C27B—O27B—C77B88.1 (3)
C36A—C46A—C56A—O56A60.5 (4)O27B—C27B—C37B—O37B64.8 (3)
O46A—C46A—C56A—C66A57.5 (4)C17B—C27B—C37B—O37B169.5 (3)
C36A—C46A—C56A—C66A177.2 (4)O27B—C27B—C37B—C47B175.9 (2)
O56A—C56A—C66A—O66A66.2 (5)C17B—C27B—C37B—C47B50.2 (3)
C46A—C56A—C66A—O66A55.9 (6)C47B—C37B—O37B—C87B117.8 (3)
O56A—C56A—C66A—O66C64.3 (5)C27B—C37B—O37B—C87B122.4 (3)
C46A—C56A—C66A—O66C57.9 (6)O37B—C37B—C47B—O47B69.6 (3)
C56A—C66A—O66A—C96A179.4 (6)C27B—C37B—C47B—O47B172.2 (2)
O66C—C66A—O66A—C96A172 (2)O37B—C37B—C47B—C57B169.6 (2)
O66A—C66A—O66C—C96C10.2 (18)C27B—C37B—C47B—C57B51.4 (3)
C56A—C66A—O66C—C96C176.3 (8)O47B—C47B—C57B—O57B176.0 (2)
O45A—C16A—O56A—C56A56.5 (4)C37B—C47B—C57B—O57B57.8 (3)
C26A—C16A—O56A—C56A63.4 (4)O47B—C47B—C57B—C67B63.6 (3)
C66A—C56A—O56A—C16A166.2 (4)C37B—C47B—C57B—C67B178.1 (3)
C46A—C56A—O56A—C16A67.5 (4)O57B—C57B—C67B—O67B68.3 (3)
C56A—C46A—O46A—C17A152.7 (3)C47B—C57B—C67B—O67B53.2 (4)
C36A—C46A—O46A—C17A89.8 (3)C57B—C67B—O67B—C97B178.1 (4)
C46A—O46A—C17A—O57A71.3 (3)O46B—C17B—O57B—C57B61.2 (3)
C46A—O46A—C17A—C27A166.3 (3)C27B—C17B—O57B—C57B61.1 (3)
O57A—C17A—C27A—O27A177.0 (2)C67B—C57B—O57B—C17B171.4 (2)
O46A—C17A—C27A—O27A53.2 (3)C47B—C57B—O57B—C17B64.4 (3)
O57A—C17A—C27A—C37A54.3 (3)O51B—C11B—O47B—C47B117.2 (3)
O46A—C17A—C27A—C37A69.4 (3)C21B—C11B—O47B—C47B121.9 (3)
C17A—C27A—O27A—C77A126.5 (4)C37B—C47B—O47B—C11B143.5 (3)
C37A—C27A—O27A—C77A109.8 (4)C57B—C47B—O47B—C11B96.5 (3)
C17A—C27A—O27A—C77C162.9 (14)OB—C1B—C2B—C3B178.9 (7)
C37A—C27A—O27A—C77C73.4 (14)C6B—C1B—C2B—C3B5.5 (11)
C27A—O27A—C77A—C77C114 (2)C1B—C2B—C3B—C4B0.3 (13)
C27A—O27A—C77C—C77A82.6 (19)C2B—C3B—C4B—C5B2.1 (15)
O27A—C27A—C37A—O37A65.2 (3)C2B—C3B—C4B—Cl4B179.2 (7)
C17A—C27A—C37A—O37A172.4 (3)C3B—C4B—C5B—C6B0.6 (14)
O27A—C27A—C37A—C47A174.5 (3)Cl4B—C4B—C5B—C6B176.5 (7)
C17A—C27A—C37A—C47A52.2 (3)C4B—C5B—C6B—C1B5.6 (13)
C47A—C37A—O37A—C87A113.2 (3)OB—C1B—C6B—C5B177.7 (7)
C27A—C37A—O37A—C87A126.8 (3)C2B—C1B—C6B—C5B8.3 (12)
O37A—C37A—C47A—O47A66.9 (3)C2B—C1B—OB—C7B9.2 (10)
C27A—C37A—C47A—O47A173.6 (3)C6B—C1B—OB—C7B176.9 (6)
O37A—C37A—C47A—C57A172.3 (3)C1B—OB—C7B—CB69.1 (7)
C27A—C37A—C47A—C57A52.8 (3)OB—C7B—CB—O1B29.3 (10)
O47A—C47A—C57A—O57A174.9 (3)OB—C7B—CB—O2B145.7 (6)
C37A—C47A—C57A—O57A57.0 (3)OB—C7B—CB—O2D174.6 (6)
O47A—C47A—C57A—C67A65.2 (4)O1B—CB—O2B—O2D131.6 (11)
C37A—C47A—C57A—C67A176.8 (3)C7B—CB—O2B—O2D53.1 (11)
O57A—C57A—C67A—O67A74.1 (4)O1B—CB—O2D—O2B73.0 (15)
C47A—C57A—C67A—O67A47.5 (4)C7B—CB—O2D—O2B136.2 (9)

Experimental details

(4cpa)(trip04e)
Crystal data
Chemical formulaC50H77ClO55.25C141.50H238Cl2O80
Mr1597.573290.22
Crystal system, space groupMonoclinic, C2Monoclinic, P21
Temperature (K)293293
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)
V3)7578 (6)8265 (3)
Z42
Radiation typeCu KαSynchrotron, λ = 0.80150 Å
µ (mm1)1.460.14
Crystal size (mm) × × × ×
Data collection
Diffractometer??
Absorption correction
No. of measured, independent and
observed [I > 2σ(I)] reflections
5632, 5472, 3104 20382, 20382, 19350
Rint0.1160.000
θmax (°)58.432.8
(sin θ/λ)max1)0.5520.676
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.123, 0.399, 1.46 0.078, 0.231, 1.15
No. of reflections547220382
No. of parameters7782594
No. of restraints241
H-atom treatmentH atoms treated by a mixture of independent and constrained refinementH atoms treated by a mixture of independent and constrained refinement
(Δ/σ)max0.1740.913
Δρmax, Δρmin (e Å3)0.70, 0.530.94, 0.67
Absolute structureFlack H D (1983), Acta Cryst. A39, 876-881Flack H D (1983), Acta Cryst. A39, 876-881
Absolute structure parameter0.08 (18)0.02 (10)

Computer programs: SHELXS97 (Sheldrick, 1990), SHELXL97 (Sheldrick, 1997).

 

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