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Balhimycin is a naturally occurring glycopeptide antibiotic, related to vancomycin which acts by binding nascent bacterial cell-wall peptide ending in the sequence D-Ala-D-Ala. Crystals of balhimycin are monoclinic, space group P21, a = 20.48 (10), b = 43.93 (21), c = 27.76 (14) Å, β = 100.5 (5)° with four independent antibiotic molecules, three molecules of 2-methyl-2,4-pentanediol, two citrate ions, three acetate ions and 127.5 water molecules in the asymmetric unit. With an asymmetric unit larger than those of the smallest proteins and a solvent content of about 32%, the crystals have similar diffraction properties to those of small proteins. 27 387 unique reflections were collected using synchrotron radiation. The structure was solved by a standard protein technique, the molecular-replacement method, using ureido-balhimycin as search model. The anisotropic refinement against all F2 data between 0.96 and 45 Å converged to a conventional R value of 11.27% with R1=\sum\big| |F_o|-|F_c| \big|/\sum|F_o| for the 24 623 data with I > 2σ(I) and 12.58% for all 27 387 data. The four monomers possess fairly similar conformations (r.m.s. deviation 0.7 Å). Two antibiotic molecules form a tight dimer with antiparallel hydrogen bonds between the peptide backbone as well as between the vancosamine residues and the peptide backbone. In each of the two dimers, one binding pocket is occupied by a citrate ion and the other by an acetate ion. The dimer units are linked in the crystal by hydrogen bonds to form infinite chains.

Supporting information

cif

Crystallographic Information File (CIF)
Contains datablocks bfinal, default

CCDC reference: 1222751

Computing details top

Data collection: MAR Image-Plate System; cell refinement: HKL program system (Otwinoski, Minor, 1996); data reduction: HKL program system (Otwinoski, Minor, 1996); program(s) used to solve structure: AMoRe (Navaza, 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-Plus (Sheldrick, 1996); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).

(bfinal) top
Crystal data top
C75H155.75Cl2N9O64.62F(000) = 9758
Mr = 2288.74Dx = 1.239 Mg m3
MonoclinicP21X-rays radiation, λ = 0.92700 Å
a = 20.48 (10) ÅCell parameters from 27415 reflections
b = 43.9 (2) Åθ = 1–29°
c = 27.75 (14) ŵ = 0.15 mm1
β = 100.5 (1)°T = 100 K
V = 245E2 (2) Å3Plates, colourless
Z = 80.2 × 0.2 × 0.05 mm
Data collection top
Mar Image-plate System
diffractometer
Rint = 0.051
Radiation source: synchrotronθmax = 29.0°, θmin = 1.0°
Mirrors monochromatorh = 021
103021 measured reflectionsk = 045
27387 independent reflectionsl = 2626
24618 reflections with I > 2σ(I)
Refinement top
Refinement on F2H atoms treated by a mixture of independent and constrained refinement
Least-squares matrix: conjugant-gradient solution for LS normal equationCalculated w = 1/[σ2(Fo2) + (0.2P)2]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.113(Δ/σ)max = 0.167
wR(F2) = 0.305Δρmax = 1.08 e Å3
S = 1.55Δρmin = 0.92 e Å3
27387 reflectionsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
5545 parametersAbsolute structure parameter: 10 (10)
7307 restraints
Crystal data top
C75H155.75Cl2N9O64.62V = 245E2 (2) Å3
Mr = 2288.74Z = 8
MonoclinicP21X-rays radiation, λ = 0.92700 Å
a = 20.48 (10) ŵ = 0.15 mm1
b = 43.9 (2) ÅT = 100 K
c = 27.75 (14) Å0.2 × 0.2 × 0.05 mm
β = 100.5 (1)°
Data collection top
Mar Image-plate System
diffractometer
24618 reflections with I > 2σ(I)
103021 measured reflectionsRint = 0.051
27387 independent reflectionsθmax = 29.0°
Refinement top
R[F2 > 2σ(F2)] = 0.113H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.305(Δ/σ)max = 0.167
S = 1.55Δρmax = 1.08 e Å3
27387 reflectionsΔρmin = 0.92 e Å3
5545 parametersAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
7307 restraintsAbsolute structure parameter: 10 (10)
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)
C1010.1569 (5)0.0567 (2)0.2944 (3)0.048
C1020.0959 (5)0.06324 (17)0.2822 (3)0.045
C1030.0391 (5)0.05256 (19)0.3100 (3)0.044
H1030.00280.05730.30190.052*
C1040.0432 (5)0.03455 (19)0.3507 (3)0.041
H1040.00370.02780.37140.049*
C1050.1035 (5)0.02663 (18)0.3607 (3)0.043
C1060.1605 (5)0.0392 (2)0.3340 (4)0.047
H1060.20220.03570.34340.056*
C1070.1217 (4)0.0824 (2)0.1550 (4)0.045
C1080.1390 (4)0.0682 (2)0.1106 (4)0.045
C1090.1434 (4)0.0371 (2)0.1069 (4)0.043
H1090.15630.02760.07580.052*
C1100.1291 (4)0.0199 (2)0.1484 (4)0.042
C1110.1128 (5)0.0332 (2)0.1930 (3)0.044
H1110.10430.02110.22180.053*
C1120.1086 (4)0.0645 (2)0.1964 (4)0.046
C1130.1465 (6)0.0615 (2)0.0062 (4)0.051
C1140.1794 (6)0.04663 (19)0.0469 (4)0.054
H1140.15540.03810.06990.065*
C1150.2473 (6)0.0443 (2)0.0542 (4)0.058
C1160.2833 (7)0.0573 (2)0.0221 (4)0.062
H1160.33040.05600.02820.075*
C1170.2498 (6)0.0722 (2)0.0189 (4)0.057
H1170.27380.08160.04120.069*
C1180.1821 (6)0.07340 (19)0.0273 (4)0.051
C1190.2803 (7)0.0254 (3)0.0972 (4)0.065
H1190.24890.02300.12060.078*
C1200.2989 (6)0.0069 (3)0.0801 (5)0.065
H1200.31090.01920.11080.077*
C1210.2386 (6)0.02240 (19)0.0506 (4)0.054
C1220.1858 (5)0.0510 (2)0.0198 (4)0.050
H1220.15690.05660.00420.060*
C1230.1423 (5)0.03661 (19)0.0634 (3)0.046
C1240.1301 (5)0.0151 (2)0.1437 (4)0.043
H1240.08370.02270.14520.052*
C1250.1571 (5)0.02752 (18)0.1873 (3)0.044
C1260.1236 (5)0.0467 (2)0.2681 (3)0.045
H1260.15740.03170.27520.053*
C1270.0588 (5)0.04157 (17)0.3052 (3)0.041
C1280.1177 (5)0.0284 (2)0.3726 (3)0.043
H1280.15740.02730.34570.052*
C1290.1113 (5)0.0024 (2)0.3987 (3)0.043
H1290.15120.00660.41370.051*
C1300.1452 (5)0.0785 (2)0.2808 (3)0.052
C1310.1076 (6)0.1038 (2)0.2755 (3)0.061
H1310.07050.10190.25960.073*
C1320.1221 (7)0.1315 (3)0.2925 (4)0.073
H1320.09540.14860.28810.087*
C1330.1748 (7)0.1350 (3)0.3160 (4)0.077
C1340.2157 (6)0.1098 (3)0.3214 (3)0.068
C1350.2017 (6)0.0820 (3)0.3015 (3)0.058
H1350.23100.06530.30200.069*
C1360.2723 (6)0.1123 (2)0.3474 (5)0.079
C1370.3303 (7)0.1249 (3)0.3229 (5)0.097
C1380.3859 (8)0.1271 (4)0.3444 (6)0.103
H1380.42540.13610.32700.124*
C1390.3839 (7)0.1162 (3)0.3908 (6)0.101
C1400.3258 (7)0.1035 (4)0.4169 (6)0.085
H1400.32470.09560.44900.102*
C1410.2699 (6)0.1024 (2)0.3957 (5)0.071
C1420.2049 (6)0.0910 (3)0.4240 (4)0.059
H1420.16970.10530.41740.071*
C1430.1265 (5)0.0558 (2)0.4038 (3)0.046
C1440.1765 (6)0.1298 (2)0.1478 (4)0.057
H1440.21240.11680.12890.069*
C1450.2556 (8)0.1526 (3)0.1859 (6)0.080
C1460.2539 (8)0.1816 (3)0.1553 (6)0.084
H1460.22230.19640.17450.101*
C1470.2315 (7)0.1749 (3)0.1076 (5)0.075
H1470.26540.16190.08670.089*
C1480.1671 (6)0.1579 (2)0.1195 (4)0.058
H1480.13310.17120.13990.070*
C1490.2678 (9)0.1591 (4)0.2360 (7)0.092
H14A0.26270.13980.25470.110*
H14B0.31470.16550.23310.110*
C1500.4145 (8)0.0191 (3)0.0825 (8)0.108
C1510.4688 (10)0.0194 (6)0.0533 (10)0.141
H1510.46370.00040.03530.169*
C1520.4658 (13)0.0429 (7)0.0137 (12)0.163
H15A0.50590.03980.00100.195*
H15B0.42730.03760.01190.195*
C1530.4614 (17)0.0747 (8)0.0221 (15)0.188
H1530.49070.08070.05360.226*
C1540.4834 (19)0.0908 (10)0.0222 (17)0.221
H15C0.45100.08650.05210.332*
H15D0.52710.08320.02610.332*
H15E0.48580.11280.01640.332*
C1550.3962 (17)0.0874 (10)0.0188 (17)0.211
H15F0.39760.10920.01140.317*
H15G0.38100.08460.05000.317*
H15H0.36540.07720.00740.317*
C1560.5379 (15)0.0147 (9)0.1104 (14)0.186
H15I0.49350.02150.11420.280*
H15J0.56670.01350.14270.280*
H15K0.55670.02930.08990.280*
C1570.2136 (7)0.0802 (3)0.0367 (4)0.068
H15L0.25400.07550.05030.081*
H15M0.18050.08930.06330.081*
C1580.2309 (6)0.1029 (3)0.0040 (5)0.087
C1590.0412 (5)0.0236 (2)0.4680 (3)0.046
H1590.03540.04200.44800.056*
C1600.1042 (6)0.0069 (2)0.5280 (4)0.054
H1600.11520.01290.51080.065*
C1610.0396 (6)0.0034 (2)0.5659 (4)0.051
C1620.0166 (6)0.0066 (2)0.5408 (4)0.051
C1630.0242 (5)0.0176 (2)0.5019 (3)0.047
H16A0.05730.01050.48250.056*
H16B0.04080.03680.51850.056*
C1640.1621 (6)0.0174 (3)0.5481 (4)0.067
H16C0.17330.00220.57110.101*
H16D0.15150.03680.56520.101*
H16E0.20000.02020.52130.101*
C1650.0087 (6)0.0383 (2)0.5219 (4)0.056
H16F0.03320.04010.49860.084*
H16G0.04570.04330.50530.084*
H16H0.00860.05240.54930.084*
C1660.2026 (5)0.0911 (3)0.4796 (4)0.060
Cl110.22699 (17)0.07210 (8)0.26001 (14)0.080
Cl120.06185 (15)0.06397 (6)0.00664 (11)0.062
N1010.3568 (5)0.0077 (2)0.0573 (4)0.075
H1010.35470.00080.02720.090*
N1020.2393 (5)0.03188 (19)0.0057 (3)0.052
H1020.27230.02670.00900.062*
N1030.1712 (4)0.02559 (16)0.0989 (3)0.043
H10A0.21480.02470.09520.052*
N1040.1118 (4)0.04113 (16)0.2207 (3)0.040
H10B0.07380.04680.21300.048*
N1050.0596 (4)0.03337 (16)0.3501 (3)0.041
H1050.02070.03050.36900.049*
N1060.1892 (5)0.06148 (19)0.4067 (3)0.053
H10C0.22030.04760.39820.063*
N1070.5332 (9)0.0168 (6)0.0862 (10)0.158
H10D0.53720.03170.10980.190*
H10E0.56690.01920.06870.190*
N1080.2339 (8)0.0956 (3)0.0481 (4)0.113
H10F0.24260.10960.07110.136*
H10G0.22730.07660.05600.136*
N1090.0787 (5)0.0059 (2)0.5780 (3)0.058
H10H0.08220.01230.59380.087*
H10I0.07760.02110.60020.087*
H10J0.11420.00860.56300.087*
O1010.0916 (4)0.07980 (14)0.2402 (2)0.049
O1020.1168 (4)0.11380 (14)0.1578 (2)0.049
O1030.1496 (4)0.08750 (14)0.0700 (2)0.053
O1040.3400 (5)0.0388 (2)0.1223 (4)0.089
H10K0.34650.05540.10890.133*
O1050.1904 (4)0.02484 (17)0.0712 (3)0.062
O1060.0820 (4)0.03668 (16)0.0649 (3)0.052
O1070.2148 (4)0.02432 (16)0.1912 (3)0.056
O1080.0063 (3)0.04657 (15)0.2907 (2)0.048
O1090.0540 (3)0.00155 (14)0.4356 (2)0.045
O1100.1887 (7)0.1619 (2)0.3346 (4)0.098
H1100.16060.17490.32950.147*
O1110.3338 (6)0.1351 (3)0.2761 (4)0.117
H11A0.37200.14200.26560.175*
O1120.4381 (6)0.1172 (4)0.4130 (5)0.128
H1120.47020.12490.39390.191*
O1130.0808 (4)0.07142 (16)0.4222 (3)0.055
O1140.1921 (4)0.13790 (17)0.1921 (3)0.065
O1150.3171 (6)0.1948 (3)0.1449 (6)0.114
H1150.32980.19580.11440.170*
O1160.2246 (5)0.2026 (2)0.0831 (4)0.086
H11B0.21270.19900.05630.129*
O1170.1461 (4)0.15131 (15)0.0739 (3)0.061
H11C0.14230.13240.07100.092*
O1180.2282 (6)0.1810 (3)0.2638 (5)0.107
H1180.18810.17630.26610.160*
O1190.4218 (7)0.0282 (3)0.1245 (5)0.130
O1200.2402 (7)0.1298 (2)0.0073 (4)0.108
O1210.0927 (4)0.02936 (15)0.4931 (2)0.049
O1220.0494 (4)0.01808 (16)0.6015 (3)0.060
H12A0.01440.01980.62250.089*
O1230.0198 (4)0.03056 (15)0.5894 (3)0.053
H1230.04980.03680.60390.079*
O1240.1965 (5)0.11688 (18)0.4989 (3)0.078
O1250.2071 (4)0.06684 (17)0.5018 (3)0.066
C2010.1517 (5)0.0435 (2)0.1495 (3)0.046
C2020.0892 (5)0.05260 (18)0.1569 (3)0.045
C2030.0352 (5)0.04049 (19)0.1299 (3)0.041
H2030.00740.04700.13460.049*
C2040.0398 (5)0.0183 (2)0.0946 (3)0.044
H2040.00110.01040.07450.052*
C2050.1011 (5)0.00844 (19)0.0897 (3)0.043
C2060.1572 (5)0.0219 (2)0.1151 (4)0.047
H2060.19970.01630.10890.056*
C2070.1179 (4)0.0862 (2)0.2756 (4)0.048
C2080.1392 (4)0.0778 (2)0.3235 (4)0.046
C2090.1427 (4)0.0472 (2)0.3359 (4)0.045
H2090.15790.04130.36900.055*
C2100.1248 (4)0.0257 (2)0.3014 (4)0.044
C2110.1042 (5)0.0336 (2)0.2537 (3)0.045
H2110.09170.01830.22960.054*
C2120.1017 (4)0.0640 (2)0.2408 (4)0.047
C2130.1509 (5)0.08365 (19)0.4373 (3)0.046
C2140.1819 (5)0.07276 (18)0.4814 (4)0.049
H2140.15670.06610.50500.059*
C2150.2503 (6)0.07148 (19)0.4915 (4)0.055
C2160.2876 (6)0.0817 (2)0.4585 (4)0.060
H2160.33470.08160.46670.072*
C2170.2560 (6)0.0922 (2)0.4130 (4)0.059
H2170.28090.09910.38940.071*
C2180.1879 (5)0.09239 (18)0.4027 (4)0.052
C2190.2826 (6)0.0574 (3)0.5400 (4)0.060
H2190.25210.05930.56420.072*
C2200.2991 (6)0.0232 (3)0.5332 (5)0.062
H2200.31220.01500.56720.074*
C2210.2380 (6)0.0053 (2)0.5104 (4)0.056
C2220.1869 (6)0.0301 (2)0.4492 (4)0.058
H2220.15960.03400.47490.069*
C2230.1406 (6)0.02072 (19)0.4023 (4)0.051
C2240.1263 (5)0.0079 (2)0.3167 (3)0.043
H2240.08000.01480.31720.051*
C2250.1534 (5)0.02560 (18)0.2775 (3)0.043
C2260.1206 (5)0.0525 (2)0.2019 (3)0.042
H2260.15410.03890.19080.050*
C2270.0566 (5)0.05105 (16)0.1637 (3)0.038
C2280.1170 (5)0.0470 (2)0.0938 (3)0.040
H2280.15590.04270.12040.048*
C2290.1099 (5)0.01968 (19)0.0591 (3)0.040
H2290.14970.01760.04320.048*
C2300.1443 (5)0.0852 (2)0.1996 (3)0.042
C2310.1061 (5)0.1088 (2)0.2118 (3)0.044
H2310.06770.10460.22540.052*
C2320.1231 (5)0.1384 (2)0.2046 (3)0.044
H2320.09730.15460.21390.053*
C2330.1785 (5)0.1446 (2)0.1836 (3)0.047
C2340.2185 (5)0.1208 (2)0.1717 (3)0.047
C2350.2019 (5)0.0915 (2)0.1821 (3)0.044
H2350.23060.07530.17720.053*
C2360.2775 (5)0.12654 (19)0.1489 (4)0.054
C2370.3365 (5)0.1351 (2)0.1778 (4)0.061
C2380.3932 (6)0.1392 (2)0.1576 (5)0.066
H2380.43370.14510.17800.079*
C2390.3910 (6)0.1349 (2)0.1091 (5)0.065
C2400.3316 (5)0.1266 (3)0.0786 (5)0.059
H2400.33000.12350.04450.071*
C2410.2751 (5)0.12298 (18)0.0988 (4)0.051
C2420.2102 (5)0.1154 (2)0.0656 (4)0.048
H2420.17560.12820.07710.058*
C2430.1292 (5)0.0774 (2)0.0722 (3)0.042
C2440.0529 (6)0.1294 (2)0.2480 (4)0.052
H2440.02450.11630.22320.062*
C2450.0401 (7)0.1460 (2)0.2797 (5)0.062
H2450.06850.13350.25390.075*
C2460.0341 (6)0.1775 (2)0.2594 (4)0.056
H2460.00620.19010.28530.067*
C2470.0012 (6)0.1768 (2)0.2158 (4)0.054
H2470.03090.16640.18810.065*
C2480.0635 (6)0.1601 (2)0.2272 (4)0.052
H2480.09500.17200.25190.063*
C2490.0683 (7)0.1442 (3)0.3254 (5)0.070
H24A0.06700.12270.33650.084*
H24B0.11550.15050.31790.084*
C2500.4136 (8)0.0102 (3)0.5404 (10)0.119
C2510.4727 (9)0.0058 (6)0.5156 (13)0.147
H2510.46270.01270.48070.177*
C2520.4929 (12)0.0282 (7)0.5195 (14)0.168
H25A0.49810.03470.55420.201*
H25B0.53650.03060.50930.201*
C2530.4450 (16)0.0479 (8)0.4897 (16)0.190
H2530.39830.04420.49410.228*
C2540.454 (2)0.0458 (9)0.4353 (15)0.219
H25C0.49180.03260.43300.329*
H25D0.46200.06610.42320.329*
H25E0.41360.03720.41540.329*
C2550.4662 (18)0.0791 (8)0.4994 (16)0.213
H25F0.46720.08370.53410.320*
H25G0.43510.09280.47900.320*
H25H0.51070.08180.49180.320*
C2560.5191 (14)0.0581 (8)0.5390 (17)0.189
H25I0.56290.06780.54470.283*
H25J0.49580.06290.50580.283*
H25K0.49330.06560.56290.283*
C2570.2205 (8)0.0594 (3)0.4396 (5)0.077
H25L0.25290.05510.41800.092*
H25M0.18670.07350.42190.092*
C2580.2556 (6)0.0746 (3)0.4847 (6)0.095
C2590.0406 (5)0.0076 (2)0.0181 (4)0.048
H2590.03850.01390.00650.058*
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O16H0.048 (7)0.125 (4)0.674 (6)0.595.50
O17H0.205 (3)0.0861 (9)0.3248 (15)0.213.50
O18H0.418 (2)0.1658 (9)0.0671 (13)0.285.50
O19H0.272 (3)0.0591 (13)0.0093 (16)0.493
O20H0.0874 (9)0.2524 (3)0.7433 (5)0.125
O21H0.409 (3)0.266 (2)0.124 (3)0.315.50
O22H0.578 (5)0.0120 (18)0.375 (3)0.542
O23H0.400 (3)0.047 (2)0.263 (4)0.580
O24H0.3012 (15)0.2172 (8)0.3710 (9)0.127.50
O25H0.2591 (17)0.1743 (11)0.2277 (17)0.384
O26H0.234 (5)0.299 (3)0.584 (4)0.582
O27H0.551 (3)0.0117 (17)0.024 (2)0.384
O28H0.112 (3)0.152 (2)0.184 (3)0.503
O29H0.2936 (19)0.1204 (10)0.069 (2)0.411
O30H0.522 (5)0.251 (2)0.023 (3)0.508
O31H0.2632 (14)0.1279 (12)0.2962 (11)0.380
O32H0.407 (3)0.3325 (17)0.1186 (18)0.401
O33H0.266 (2)0.2756 (16)0.6432 (17)0.363
O34H0.446 (4)0.025 (2)0.208 (3)0.529
O35H0.333 (3)0.2411 (13)0.0869 (19)0.391
O36H0.416 (3)0.0322 (17)0.668 (3)0.459
O37H0.538 (4)0.2522 (19)0.545 (2)0.480
O38H0.123 (3)0.3134 (7)0.129 (6)0.916
O39H0.5986 (18)0.1493 (17)0.379 (2)0.434
O40H0.0083 (16)0.3491 (10)0.2661 (17)0.320
O41H0.3923 (11)0.4235 (7)0.1778 (18)0.298
O42H0.281 (3)0.4102 (8)0.1728 (19)0.372
O43H0.3016 (19)0.0199 (10)0.211 (2)0.251.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C1010.0750.0360.0340.0080.0100.002
C1020.0770.0240.0340.0030.0110.003
C1030.0730.0280.0310.0010.0120.005
C1040.0710.0250.0280.0030.0140.005
C1050.0700.0270.0310.0020.0090.002
C1060.0710.0320.0380.0090.0140.001
C1070.0730.0290.0350.0060.0100.004
C1080.0730.0310.0330.0050.0120.008
C1090.0690.0300.0330.0030.0190.005
C1100.0660.0280.0350.0030.0130.003
C1110.0710.0310.0320.0050.0150.004
C1120.0750.0310.0320.0020.0140.004
C1130.0810.0340.0350.0100.0050.011
C1140.0900.0380.0330.0020.0090.011
C1150.0910.0390.0400.0010.0020.014
C1160.0860.0480.0500.0050.0030.010
C1170.0840.0420.0460.0040.0140.008
C1180.0860.0300.0350.0040.0080.009
C1190.0950.0460.0450.0020.0100.012
C1200.0870.0490.0500.0040.0080.014
C1210.0800.0390.0390.0070.0010.008
C1220.0770.0410.0310.0020.0040.003
C1230.0700.0390.0290.0060.0070.005
C1240.0690.0300.0310.0020.0100.003
C1250.0650.0320.0350.0020.0090.002
C1260.0710.0340.0310.0040.0140.001
C1270.0700.0260.0300.0020.0140.002
C1280.0670.0310.0330.0010.0140.005
C1290.0750.0310.0240.0020.0120.003
C1300.0890.0390.0290.0160.0160.002
C1310.1110.0340.0390.0140.0200.005
C1320.1360.0390.0450.0150.0230.001
C1330.1380.0500.0430.0340.0220.002
C1340.1070.0650.0330.0370.0160.002
C1350.0880.0570.0280.0260.0100.002
C1360.1040.0910.0440.0500.0170.003
C1370.1130.1250.0510.0630.0100.002
C1380.1030.1400.0630.0580.0080.012
C1390.1000.1350.0690.0480.0190.013
C1400.0950.1040.0590.0330.0210.005
C1410.0960.0770.0430.0370.0180.004
C1420.0890.0530.0390.0200.0180.001
C1430.0720.0340.0330.0060.0130.005
C1440.0880.0330.0540.0130.0190.003
C1450.1010.0620.0840.0210.0350.001
C1460.1040.0570.0980.0300.0350.008
C1470.1000.0440.0810.0200.0200.012
C1480.0890.0320.0550.0100.0180.006
C1490.1140.0780.0940.0140.0460.004
C1500.0850.1050.1200.0050.0210.029
C1510.0910.1560.1680.0170.0010.053
C1520.1270.1680.1850.0190.0070.070
C1530.1640.1670.2210.0200.0010.069
C1540.2040.1890.2610.0320.0150.100
C1550.1770.1760.2680.0090.0080.019
C1560.1400.2000.2140.0300.0190.082
C1570.1070.0450.0440.0080.0020.006
C1580.1470.0490.0550.0120.0060.002
C1590.0760.0390.0260.0030.0120.009
C1600.0860.0480.0300.0020.0160.004
C1610.0890.0400.0260.0000.0190.003
C1620.0850.0400.0290.0040.0120.002
C1630.0780.0410.0240.0040.0150.005
C1640.0880.0830.0350.0020.0210.000
C1650.1000.0430.0250.0120.0110.002
C1660.0950.0500.0390.0180.0200.002
Cl110.0790.0790.0800.0130.0050.031
Cl120.0840.0510.0510.0040.0130.003
N1010.0780.0620.0770.0070.0090.025
N1020.0760.0410.0350.0010.0000.005
N1030.0670.0300.0330.0000.0100.000
N1040.0680.0250.0290.0010.0140.001
N1050.0640.0260.0340.0010.0110.004
N1060.0770.0420.0410.0100.0140.003
N1070.0930.1840.1900.0090.0040.059
N1080.2310.0440.0490.0180.0190.008
N1090.0850.0510.0360.0090.0070.005
O1010.0860.0300.0320.0010.0100.001
O1020.0810.0290.0380.0040.0090.004
O1030.0920.0310.0340.0030.0090.006
O1040.1110.0660.0740.0130.0230.025
O1050.0870.0520.0460.0060.0080.010
O1060.0680.0520.0370.0030.0110.002
O1070.0670.0540.0480.0050.0170.016
O1080.0700.0400.0370.0030.0170.003
O1090.0750.0320.0300.0010.0130.004
O1100.1870.0510.0650.0460.0450.007
O1110.1320.1590.0590.0910.0180.012
O1120.1020.1970.0870.0580.0280.010
O1130.0750.0420.0490.0010.0120.010
O1140.0960.0440.0590.0120.0260.005
O1150.1130.0960.1400.0500.0470.020
O1160.1210.0510.0880.0320.0250.021
O1170.1140.0300.0370.0140.0090.003
O1180.1330.0920.1040.0200.0440.027
O1190.1170.1380.1110.0340.0460.025
O1200.1740.0530.0890.0090.0050.006
O1210.0790.0430.0260.0040.0160.005
O1220.1070.0460.0280.0030.0160.004
O1230.0800.0400.0390.0000.0140.009
O1240.1420.0470.0500.0080.0290.007
O1250.1100.0490.0450.0060.0290.004
C2010.0720.0380.0270.0050.0070.000
C2020.0780.0270.0300.0010.0100.003
C2030.0690.0310.0250.0040.0130.005
C2040.0710.0280.0310.0040.0070.002
C2050.0740.0290.0280.0000.0150.002
C2060.0730.0360.0330.0030.0140.001
C2070.0760.0310.0350.0020.0080.002
C2080.0730.0300.0350.0010.0080.003
C2090.0680.0310.0370.0050.0060.000
C2100.0660.0320.0320.0030.0070.001
C2110.0720.0310.0320.0040.0090.000
C2120.0760.0320.0320.0010.0100.002
C2130.0660.0330.0380.0000.0010.006
C2140.0710.0350.0370.0050.0010.008
C2150.0710.0480.0410.0030.0020.006
C2160.0740.0510.0520.0020.0050.006
C2170.0760.0480.0520.0070.0090.003
C2180.0760.0360.0410.0040.0030.002
C2190.0740.0530.0460.0040.0060.002
C2200.0720.0530.0560.0090.0000.001
C2210.0710.0430.0540.0150.0090.006
C2220.0840.0490.0380.0100.0040.002
C2230.0770.0440.0320.0070.0080.002
C2240.0640.0310.0320.0050.0060.001
C2250.0650.0280.0340.0040.0080.000
C2260.0650.0280.0320.0040.0110.000
C2270.0610.0250.0310.0000.0140.000
C2280.0610.0320.0290.0020.0170.003
C2290.0660.0290.0280.0010.0160.003
C2300.0650.0300.0320.0030.0120.005
C2310.0710.0310.0310.0040.0160.001
C2320.0670.0290.0390.0030.0120.003
C2330.0670.0310.0420.0080.0090.002
C2340.0600.0380.0430.0070.0090.003
C2350.0600.0350.0370.0040.0080.004
C2360.0630.0470.0520.0090.0110.008
C2370.0640.0630.0550.0110.0090.006
C2380.0630.0680.0650.0170.0100.006
C2390.0580.0740.0640.0110.0120.013
C2400.0580.0620.0580.0050.0140.009
C2410.0580.0450.0530.0010.0140.004
C2420.0590.0370.0510.0020.0160.005
C2430.0580.0320.0390.0010.0120.003
C2440.0890.0330.0320.0060.0080.001
C2450.0980.0360.0550.0120.0190.000
C2460.0960.0310.0400.0090.0140.005
C2470.0980.0300.0340.0090.0100.005
C2480.0900.0310.0360.0020.0100.003
C2490.1080.0390.0700.0130.0340.010
C2500.0780.1250.1500.0170.0070.017
C2510.0810.1490.2110.0220.0230.028
C2520.1080.1540.2350.0370.0170.038
C2530.1470.1560.2560.0380.0030.051
C2540.2030.1920.2450.0580.0070.056
C2550.1930.1530.2830.0420.0130.052
C2560.1280.1650.2690.0080.0250.032
C2570.1120.0580.0540.0250.0010.004
C2580.1400.0750.0620.0450.0010.004
C2590.0820.0370.0280.0010.0140.004
C2600.0900.0500.0290.0030.0180.000
C2610.0910.0460.0320.0070.0110.000
C2620.0860.0470.0320.0020.0060.004
C2630.0840.0390.0290.0020.0120.001
C2640.0910.0750.0510.0050.0260.007
C2650.0920.0390.0460.0120.0090.005
C2660.0650.0490.0500.0010.0180.006
Cl210.0820.0730.0670.0140.0050.024
Cl220.0700.0490.0470.0060.0030.003
N2010.0760.0810.1000.0060.0150.016
N2020.0700.0560.0450.0100.0030.000
N2030.0660.0340.0330.0050.0030.001
N2040.0660.0220.0310.0040.0120.001
N2050.0550.0350.0320.0010.0140.001
N2060.0640.0380.0500.0030.0230.004
N2070.0840.1670.2410.0050.0230.030
N2080.2190.0810.0900.0660.0230.000
N2090.0880.0680.0470.0040.0020.016
O2010.0860.0290.0300.0030.0070.001
O2020.0820.0300.0400.0020.0090.003
O2030.0850.0300.0370.0050.0030.001
O2040.0850.0670.0620.0020.0220.010
O2050.0800.0520.0760.0020.0250.022
O2060.0760.0680.0350.0040.0100.006
O2070.0670.0660.0420.0000.0180.011
O2080.0590.0380.0330.0020.0140.000
O2090.0710.0270.0290.0000.0160.000
O2100.0840.0330.0690.0070.0230.006
O2110.0740.0990.0540.0220.0050.000
O2120.0610.1110.0770.0140.0180.005
O2130.0640.0380.0530.0020.0120.003
O2140.0920.0290.0400.0050.0160.001
O2150.0980.0460.0570.0150.0140.005
O2160.1320.0340.0400.0180.0240.005
O2170.1030.0380.0440.0110.0200.007
O2180.1350.0550.0580.0190.0410.006
O2190.0960.1710.1430.0420.0220.008
O2200.1330.0940.0680.0280.0130.004
O2210.0870.0430.0320.0040.0180.003
O2220.1060.0560.0470.0170.0100.013
O2230.1070.0590.0320.0080.0130.007
O2240.0850.0600.0600.0030.0240.003
O2250.1020.0520.0550.0120.0270.013
C3010.0930.0320.0460.0040.0200.002
C3020.0970.0280.0390.0040.0220.001
C3030.0890.0270.0360.0000.0130.002
C3040.0950.0310.0310.0040.0160.006
C3050.0970.0300.0290.0040.0150.004
C3060.0960.0330.0420.0080.0120.002
C3070.0880.0260.0400.0000.0160.005
C3080.0870.0300.0420.0010.0200.006
C3090.0890.0290.0360.0000.0130.003
C3100.0930.0280.0320.0040.0130.005
C3110.0920.0250.0390.0030.0160.005
C3120.0960.0260.0380.0010.0180.002
C3130.0970.0370.0430.0090.0280.014
C3140.1060.0430.0440.0150.0270.013
C3150.1060.0530.0610.0120.0410.015
C3160.0970.0560.0730.0080.0330.013
C3170.0950.0470.0620.0030.0260.011
C3180.0970.0350.0460.0030.0270.012
C3190.1230.0640.0700.0180.0540.017
C3200.1250.0660.0630.0240.0440.018
C3210.1290.0530.0480.0210.0360.011
C3220.1410.0420.0490.0070.0370.002
C3230.1220.0340.0310.0040.0240.006
C3240.0950.0280.0330.0040.0170.003
C3250.0930.0270.0310.0020.0110.001
C3260.0900.0290.0300.0000.0100.001
C3270.0900.0220.0250.0010.0090.004
C3280.0880.0320.0280.0040.0060.005
C3290.1000.0310.0270.0060.0140.005
C3300.0760.0310.0290.0040.0140.005
C3310.0750.0350.0330.0030.0030.002
C3320.0700.0300.0360.0050.0070.002
C3330.0710.0320.0360.0000.0070.003
C3340.0650.0370.0360.0040.0100.001
C3350.0730.0360.0360.0070.0110.003
C3360.0680.0430.0450.0040.0040.004
C3370.0660.0650.0550.0000.0050.004
C3380.0660.0790.0620.0010.0050.004
C3390.0720.0770.0610.0030.0080.000
C3400.0790.0570.0460.0000.0050.002
C3410.0740.0400.0440.0040.0010.004
C3420.0790.0350.0400.0050.0040.003
C3430.0830.0300.0310.0060.0030.009
C3440.0800.0360.0620.0060.0180.001
C3450.0880.0550.0910.0040.0080.005
C3460.0850.0570.1070.0110.0070.003
C3470.0770.0450.0980.0130.0170.005
C3480.0750.0380.0680.0090.0180.003
C3490.0970.0700.0920.0080.0130.011
C3500.1320.1590.1280.0510.0410.002
C3510.1420.1940.1480.0630.0240.003
C3520.1790.1950.1580.0600.0130.011
C3530.2160.1950.1840.0570.0140.005
C3540.2660.1940.2170.0340.0020.024
C3550.2740.2240.1930.0290.0400.033
C3560.1890.2420.2060.0050.0240.005
C3570.1850.0510.0650.0240.0550.009
C3580.2290.0550.0840.0320.0680.004
C3590.0960.0290.0310.0070.0120.005
C3600.0980.0480.0350.0010.0120.001
C3610.1020.0430.0300.0000.0150.000
C3620.1040.0370.0360.0100.0180.005
C3630.0980.0380.0310.0090.0120.008
C3640.1030.0660.0420.0060.0090.010
C3650.1290.0370.0460.0050.0190.007
C3660.0890.0430.0380.0000.0010.005
Cl310.0990.0650.0740.0100.0230.021
Cl320.0980.0520.0540.0110.0200.009
N3010.1210.1070.0890.0310.0380.019
N3020.1240.0500.0420.0170.0350.004
N3030.1040.0320.0350.0050.0220.005
N3040.0940.0190.0290.0020.0110.001
N3050.0830.0280.0280.0020.0070.000
N3060.0860.0320.0310.0050.0070.001
N3070.1380.2250.1720.0560.0250.009
N3080.3330.0580.0980.0330.1140.000
N3090.1040.0520.0390.0170.0200.011
O3010.1050.0250.0400.0010.0230.000
O3020.0810.0260.0510.0040.0160.004
O3030.0980.0290.0440.0030.0250.007
O3040.1380.0730.1210.0110.0850.011
O3050.1310.0670.0540.0170.0230.018
O3060.1220.0490.0380.0020.0160.007
O3070.0940.0510.0420.0060.0120.013
O3080.0900.0340.0280.0020.0070.005
O3090.0970.0300.0360.0050.0150.006
O3100.0790.0320.0530.0000.0020.007
O3110.0690.1000.0540.0070.0080.003
O3120.0770.1230.0820.0040.0170.014
O3130.0840.0350.0450.0000.0110.005
O3140.0920.0390.0640.0010.0030.000
O3150.1010.0870.1680.0310.0330.011
O3160.1100.0510.1170.0330.0000.019
O3170.0960.0310.0640.0080.0300.000
O3180.1090.0800.1000.0080.0100.026
O3190.1320.2080.1300.0740.0480.004
O3200.2370.0570.1150.0350.0630.007
O3210.1000.0360.0320.0090.0120.006
O3220.1190.0500.0350.0100.0220.008
O3230.1050.0390.0320.0040.0140.007
O3240.1050.0520.0440.0010.0160.013
O3250.1220.0520.0380.0020.0090.001
C4010.0910.0380.0330.0060.0110.006
C4020.0960.0270.0330.0000.0170.004
C4030.0900.0360.0290.0060.0130.001
C4040.0950.0320.0240.0070.0220.000
C4050.0980.0370.0280.0060.0150.000
C4060.0940.0420.0350.0020.0090.002
C4070.0900.0290.0350.0070.0140.003
C4080.0920.0310.0390.0070.0200.006
C4090.0850.0300.0360.0050.0160.003
C4100.0900.0270.0340.0050.0120.002
C4110.0930.0280.0360.0050.0150.002
C4120.0950.0280.0360.0040.0160.003
C4130.0830.0310.0450.0150.0220.010
C4140.0850.0280.0410.0070.0240.012
C4150.0850.0290.0490.0050.0270.013
C4160.0810.0430.0610.0020.0220.005
C4170.0890.0370.0560.0010.0180.002
C4180.0890.0280.0450.0050.0230.009
C4190.0830.0400.0540.0100.0300.016
C4200.0840.0390.0520.0110.0250.005
C4210.0850.0320.0500.0120.0240.001
C4220.1010.0390.0500.0050.0260.005
C4230.0970.0320.0390.0040.0200.007
C4240.0920.0270.0390.0140.0150.003
C4250.0960.0310.0330.0130.0130.001
C4260.1070.0340.0310.0140.0100.008
C4270.1060.0290.0300.0140.0110.002
C4280.1010.0370.0320.0090.0100.001
C4290.1030.0340.0340.0050.0110.000
C4300.1220.0350.0300.0230.0190.004
C4310.1380.0370.0410.0170.0160.000
C4320.1390.0390.0440.0170.0210.006
C4330.1370.0470.0510.0310.0240.005
C4340.1230.0560.0470.0310.0200.015
C4350.1200.0500.0390.0300.0200.013
C4360.1280.0730.0520.0380.0180.021
C4370.1310.0970.0610.0440.0180.013
C4380.1290.1030.0740.0400.0170.020
C4390.1280.0970.0700.0410.0050.013
C4400.1310.0890.0600.0390.0050.012
C4410.1270.0720.0530.0400.0140.017
C4420.1300.0610.0500.0370.0180.019
C4430.1090.0380.0350.0160.0120.002
C4440.0810.0330.0320.0030.0170.001
C4450.0970.0330.0400.0040.0020.002
C4460.0880.0310.0310.0100.0110.004
C4470.0850.0340.0260.0090.0180.003
C4480.0810.0330.0330.0040.0130.001
C4490.1200.0420.0410.0070.0020.006
C4500.0910.0840.1030.0290.0280.002
C4510.0950.0990.1320.0290.0150.010
C4520.1290.1080.1570.0470.0080.003
C4530.1640.1030.1770.0370.0220.008
C4540.2120.1100.2150.0430.0220.017
C4550.2030.1210.1850.0050.0410.011
C4560.1450.1140.1700.0070.0190.029
C4570.1180.0430.0730.0130.0360.008
C4580.1160.0520.0740.0180.0370.011
C4590.1200.0450.0310.0030.0160.003
C4600.1310.0620.0380.0060.0120.001
C4610.1420.0600.0430.0090.0240.012
C4620.1290.0590.0460.0050.0290.013
C4630.1210.0510.0350.0100.0230.003
C4640.1460.1040.0580.0190.0070.005
C4650.1310.0510.0650.0060.0220.009
C4660.1510.0750.0550.0430.0270.024
Cl410.0970.0760.0730.0170.0100.013
Cl420.0820.0520.0550.0160.0220.008
N4010.0850.0480.0650.0140.0220.009
N4020.0920.0420.0510.0020.0200.005
N4030.0890.0310.0410.0080.0190.003
N4040.1000.0260.0290.0080.0090.001
N4050.1060.0340.0310.0070.0090.004
N4060.1140.0510.0480.0220.0130.011
N4070.1080.1260.1450.0070.0110.012
N4080.1770.0600.0990.0360.0710.015
N4090.1400.0710.0740.0040.0400.013
O4010.1000.0290.0370.0020.0190.000
O4020.0820.0280.0420.0010.0180.001
O4030.0970.0290.0470.0040.0260.003
O4040.0940.0500.0960.0060.0460.019
O4050.0970.0360.0640.0020.0080.013
O4060.0980.0550.0330.0000.0170.001
O4070.0930.0600.0440.0160.0120.010
O4080.1060.0390.0350.0110.0090.003
O4090.1110.0370.0260.0010.0140.003
O4100.1470.0530.0700.0300.0180.020
O4110.1500.1420.0630.0640.0370.031
O4120.1320.1380.0850.0510.0010.008
O4130.1220.0380.0560.0100.0150.007
O4140.0970.0290.0340.0060.0130.003
O4150.0830.0390.0650.0070.0050.006
O4160.0930.0340.0370.0120.0140.003
O4170.0790.0430.0330.0070.0120.003
O4180.1510.0430.0400.0190.0130.002
O4190.1150.1610.1150.0620.0450.009
O4200.1220.0690.0830.0230.0470.020
O4210.1250.0580.0290.0030.0140.006
O4220.1750.0600.0590.0140.0320.022
O4230.1530.0660.0490.0080.0300.004
O4240.1780.0810.0690.0460.0410.033
O4250.1960.0910.0500.0530.0250.020
C11M0.1790.0750.1500.0060.0850.005
C12M0.1710.0680.1530.0050.0840.021
C13M0.2050.1030.1920.0320.0840.006
C14M0.2380.1630.2060.0380.0570.016
C15M0.2500.1990.2040.0320.0160.001
C16M0.1940.0830.1480.0200.0780.034
O11M0.1000.0900.1520.0040.0190.011
O12M0.2920.1900.2840.0610.0290.045
C21M0.1540.0800.1180.0030.0060.028
C22M0.1460.0850.1240.0060.0080.036
C23M0.1640.1020.1530.0160.0230.033
C24M0.1800.1360.1740.0200.0420.016
C25M0.1730.1550.1850.0160.0760.012
C26M0.1680.0970.1170.0000.0010.011
O21M0.1310.0950.1430.0030.0360.002
O22M0.2300.1550.2540.0370.0570.024
C31M0.1210.0890.3210.0130.0590.042
C32M0.0470.0310.3160.0180.0390.012
C33M0.1110.1060.3280.0120.0020.007
C34M0.1410.1330.3400.0090.0190.018
C35M0.2050.1730.3570.0120.0080.037
C36M0.1210.1120.3170.0010.0730.014
O31M0.1070.0950.3250.0060.0710.032
O32M0.1470.1480.3710.0250.0110.023
C11C0.2410.1650.2010.0000.0620.027
C12C0.2300.1680.1750.0050.0460.014
C13C0.2110.1510.1640.0120.0300.003
C14C0.2360.1710.1940.0320.0070.001
C15C0.2500.1880.1990.0350.0050.005
C16C0.1760.1320.1670.0010.0270.008
O11C0.2450.1590.2420.0110.0630.023
O12C0.2680.1820.2280.0090.0960.033
O13C0.2660.2240.2470.0560.0180.022
O14C0.2440.1920.1750.0040.0140.002
O15C0.1390.0950.1550.0090.0020.004
O16C0.1220.1420.1050.0160.0480.014
O17C0.2630.1870.2030.0290.0380.025
C21C0.1100.1100.0930.0030.0080.016
C22C0.1390.1290.1060.0010.0180.001
C23C0.1630.1600.1450.0150.0420.009
C24C0.1910.1760.1640.0160.0440.030
C25C0.2040.1950.1830.0200.0570.042
C26C0.1720.1940.1760.0060.0610.003
O21C0.0960.1230.0750.0100.0140.016
O22C0.1240.1030.0990.0030.0060.029
O23C0.2040.2460.2310.0420.0450.039
O24C0.2500.2160.1950.0010.0830.060
O25C0.2290.2290.2020.0220.0840.041
O26C0.2000.2590.2370.0470.0380.005
O27C0.1710.1550.1750.0280.0190.007
C11X0.1510.2080.1120.0420.0010.003
C12X0.2180.2380.1230.0570.0170.020
O11X0.1020.2330.1090.0300.0120.009
O12X0.1540.1810.1340.0060.0200.038
C21X0.1960.1950.0930.0040.0480.001
C22X0.2550.2220.0980.0340.0250.018
O21X0.1990.1220.0990.0480.0360.010
O22X0.1310.2420.1030.0010.0380.009
C31X0.4510.4910.3900.2560.0460.103
C32X0.4420.5000.3970.2600.0520.104
O31X0.4620.4880.3860.2570.0500.103
O32X0.4450.4830.3790.2540.0370.106
O1S0.0800.0420.0760.0100.0190.003
O2S0.0830.0510.0970.0170.0250.008
O3S0.0930.0570.0590.0210.0160.000
O4S0.1500.0630.0700.0170.0540.022
O5S0.1520.0730.0660.0060.0080.019
O6S0.1060.0470.0880.0060.0240.015
O7S0.1380.0480.1100.0160.0140.001
O8S0.0970.0470.0650.0200.0030.009
O9S0.0790.1520.1010.0000.0100.025
O10S0.1220.0510.1070.0110.0300.014
O11S0.1450.0790.0970.0350.0090.020
O12S0.1660.0850.0510.0480.0140.005
O13S0.1130.0770.0950.0170.0280.003
O14S0.1250.0760.0960.0200.0040.008
O15S0.1560.0640.0980.0000.0270.015
O16S0.1260.0560.1110.0300.0500.014
O17S0.1480.0920.1050.0660.0030.010
O18S0.1570.0700.0950.0230.0370.010
O19S0.2060.0950.0820.0110.0150.002
O20S0.0970.1150.1420.0220.0250.012
O21S0.2090.1030.0730.0700.0520.022
O22S0.1420.0710.1080.0130.0270.005
O23S0.1000.1080.1460.0090.0320.022
O24S0.1720.1990.2310.0250.0020.046
O25S0.2230.1570.0790.0800.0570.024
O26S0.1510.0800.0740.0260.0150.008
O27S0.1460.1630.0950.0050.0260.005
O28S0.1200.1040.0740.0000.0000.003
O29S0.3190.1390.5880.0330.1560.089
O30S0.1440.1200.1170.0100.0160.029
O31S0.0870.1780.1350.0040.0030.075
O32S0.1340.0940.1770.0320.0580.025
O33S0.2230.1410.1010.0070.0570.026
O34S0.2100.1130.0840.0040.0530.006
O35S0.2330.2370.1040.1280.0760.104
O36S0.1300.2580.1120.0420.0130.056
O37S0.3580.2070.1420.0570.0280.041
O38S0.1580.2000.0990.0430.0520.002
O39S0.1340.1270.3470.0090.0740.047
O40S0.1950.2490.0980.0830.0520.050
O41S0.2650.1640.0610.1150.0140.028
O42S0.2080.1980.1040.0240.0770.023
O43S0.1760.1570.1290.0030.0560.023
O44S0.3620.1740.1290.0710.0200.010
O45S0.1980.1030.1060.0190.0340.016
O46S0.1870.1420.2700.0030.0570.025
O47S0.1580.1640.2680.0270.0720.082
O48S0.2440.1360.3990.0670.1650.107
O49S0.0900.3380.1400.0510.0020.112
O50S0.2780.1050.2670.0500.1060.002
O51S0.3020.3260.0910.0920.0630.014
O52S0.0930.4640.1600.0130.0270.185
O53S0.2050.1710.2390.0080.0390.003
O54S0.6970.6290.5140.3170.0020.075
O55S0.1810.2060.3780.0660.0720.062
O56S0.5080.3840.5020.1080.1070.187
O57S0.1580.7450.2750.1770.1060.354
O58S0.2190.3360.1060.0980.0450.036
O59S0.1840.4490.1510.0020.0600.117
O60S0.5350.1620.4510.0290.0880.045
O61S0.1230.0870.1230.0050.0180.015
O62S0.2260.3880.1110.1230.0320.041
O63S0.3700.3920.1040.0130.0140.050
O64S0.3720.4360.0630.2350.0230.003
O65S0.1980.1730.3860.0380.1120.010
O66S0.1180.0730.1500.0090.0030.016
O67S0.3730.4320.3260.0250.1320.037
O68S0.3680.1690.0620.0460.0230.008
O69S0.2300.4020.2730.1020.0240.124
O70S0.2630.2350.3010.0640.0360.045
O71S0.1890.2450.5530.0980.0580.203
O72S0.2800.2910.1610.0660.0220.011
O73S0.5580.5270.1940.1270.1540.200
O74S0.0740.3460.2760.0180.0230.150
O75S0.3090.3180.5050.0850.0240.257
O76S0.3140.4960.1740.0870.1320.143
O77S0.2340.4050.3180.1040.0480.129
O78S0.5830.6990.6400.1020.1740.105
O79S0.1350.2120.4620.0190.0620.119
O80S0.4510.1720.6120.0780.3030.108
O81S0.7230.4940.6480.0920.2600.138
O82S0.3310.4450.1840.0890.1540.029
O83S0.2440.3660.2250.0550.0870.034
O84S0.1060.2430.1350.0040.0150.041
O85S0.3000.1470.0930.0940.0510.007
O86S0.3370.2820.1810.1630.1390.006
O87S0.2670.1660.5290.0080.1590.048
O88S0.2850.3760.2120.1620.0120.045
O89S0.3730.3260.2200.0780.0550.111
O90S0.1050.2220.5010.0110.0030.019
O91S0.1600.0940.1020.0120.0570.029
O92S0.2610.2190.1250.0210.0380.032
O93S0.3070.1330.3290.0580.0220.025
O94S0.3330.1170.0820.0050.0750.023
O95S0.3160.4550.4180.1900.1960.182
O96S0.2410.5360.3460.1470.1450.204
O97S0.3260.4050.1330.0950.0620.059
O98S0.3790.5130.5080.1560.1620.085
O99S0.5600.5680.4370.0430.2840.012
O1H0.3190.3770.6100.0640.2550.099
O2H0.2410.3120.5430.1350.0040.104
O3H0.4030.3320.3190.1970.0210.009
O4H0.2320.3160.5180.1030.0750.104
O5H0.1290.2800.1240.0280.0410.008
O6H0.3740.6190.3700.0940.2590.236
O7H0.1860.2010.4780.0280.0470.027
O8H0.3070.3760.6430.1930.0990.263
O9H0.6230.5520.6050.1220.0180.056
O10H0.6540.6480.5980.1080.1960.069
O11H0.6120.5460.6560.1210.1460.025
O12H0.4280.3170.3280.1090.1330.144
O13H0.4070.6120.3740.1310.0090.081
O14H0.7870.5330.3730.0330.0830.047
O15H0.3960.4320.3720.0200.2910.123
O16H0.5620.6610.5820.0340.1570.039
O17H0.2290.2290.1690.0250.0040.035
O18H0.2440.4040.1760.0410.0400.211
O19H0.6110.3840.5010.0160.1410.285
O20H0.2210.0700.0800.0210.0200.009
O21H0.2040.4950.2690.0360.1030.111
O22H0.5350.6040.5310.0480.2170.016
O23H0.3440.6310.7980.2210.1910.017
O24H0.1540.1710.0560.0340.0170.002
O25H0.2470.6250.3080.0800.1210.141
O26H0.5440.6420.5830.0220.1590.033
O27H0.3310.5290.3290.0170.1620.027
O28H0.4650.6050.4820.0970.2070.160
O29H0.2390.2500.6450.0400.1790.107
O30H0.6260.3910.5290.1490.1640.014
O31H0.2240.6530.2120.2110.0920.263
O32H0.3680.4720.3020.0180.1010.038
O33H0.2460.5600.2780.0800.0350.107
O34H0.4880.5480.4710.1050.1240.153
O35H0.4690.3920.3540.0120.1870.200
O36H0.3600.4470.5270.1310.0310.108
O37H0.6240.6180.2770.0060.2900.107
O38H0.8440.9640.9080.1010.0790.067
O39H0.2720.5500.4990.1290.1220.081
O40H0.3250.2160.3910.0490.0040.004
O41H0.1400.2120.5210.0150.0040.158
O42H0.4760.1680.4000.0760.1110.051
O43H0.2180.2380.3710.0790.2450.104
Geometric parameters (Å, º) top
C101—C1061.355 (15)C318—O3031.394 (14)
C101—C1021.382 (16)C319—O3041.43 (2)
C101—Cl111.711 (12)C319—C3201.57 (2)
C102—C1031.357 (15)C320—N3011.46 (2)
C102—O1011.391 (13)C320—C3211.50 (2)
C103—C1041.392 (14)C321—O3051.201 (18)
C104—C1051.361 (16)C321—N3021.327 (17)
C105—C1061.379 (15)C322—N3021.441 (19)
C105—C1291.528 (14)C322—C3231.495 (18)
C107—C1081.369 (16)C322—C3571.50 (2)
C107—C1121.378 (15)C323—O3061.252 (16)
C107—O1021.384 (14)C323—N3031.312 (16)
C108—C1091.375 (16)C324—N3031.438 (15)
C108—O1031.395 (13)C324—C3251.516 (16)
C109—C1101.363 (15)C325—O3071.214 (14)
C110—C1111.354 (15)C325—N3041.337 (15)
C110—C1241.545 (15)C326—N3041.397 (14)
C111—C1121.380 (15)C326—C3301.509 (15)
C112—O1011.376 (13)C326—C3271.561 (17)
C113—C1141.370 (16)C327—O3081.233 (13)
C113—C1181.384 (16)C327—N3051.302 (14)
C113—Cl121.708 (14)C328—N3051.458 (15)
C114—C1151.373 (18)C328—C3431.517 (15)
C115—C1161.378 (18)C328—C3291.522 (15)
C115—C1191.509 (18)C329—O3091.425 (15)
C116—C1171.384 (18)C330—C3351.379 (16)
C117—C1181.365 (18)C330—C3311.395 (15)
C118—O1031.395 (14)C331—C3321.370 (16)
C119—O1041.421 (16)C332—C3331.376 (16)
C119—C1201.564 (17)C333—O3101.363 (13)
C120—N1011.444 (19)C333—C3341.415 (15)
C120—C1211.513 (17)C334—C3351.378 (16)
C121—O1051.232 (15)C334—C3361.477 (16)
C121—N1021.317 (15)C336—C3371.383 (18)
C122—N1021.458 (14)C336—C3411.386 (18)
C122—C1231.504 (15)C337—O3111.353 (17)
C122—C1571.514 (17)C337—C3381.392 (19)
C123—O1061.228 (14)C338—C3391.35 (2)
C123—N1031.331 (14)C339—O3121.370 (17)
C124—N1031.444 (14)C339—C3401.40 (2)
C124—C1251.518 (15)C340—C3411.391 (17)
C125—O1071.214 (13)C341—C3421.505 (18)
C125—N1041.329 (14)C342—N3061.435 (15)
C126—N1041.399 (14)C342—C3661.542 (19)
C126—C1301.528 (15)C343—O3131.211 (13)
C126—C1271.540 (15)C343—N3061.316 (15)
C127—O1081.235 (13)C344—O3141.399 (16)
C127—N1051.300 (14)C344—O3021.416 (15)
C128—N1051.459 (14)C344—C3481.490 (17)
C128—C1431.516 (15)C345—O3141.426 (18)
C128—C1291.526 (14)C345—C3491.48 (2)
C129—O1091.419 (13)C345—C3461.53 (2)
C130—C1311.374 (18)C346—O3151.413 (19)
C130—C1351.392 (18)C346—C3471.48 (2)
C131—C1321.358 (18)C347—O3161.407 (18)
C132—C1331.37 (2)C347—C3481.502 (18)
C133—O1101.342 (16)C348—O3171.414 (17)
C133—C1341.41 (2)C349—O3181.424 (16)
C134—C1351.389 (17)C350—O3191.20 (3)
C134—C1361.48 (2)C350—N3011.35 (2)
C136—C1371.37 (2)C350—C3511.50 (4)
C136—C1411.40 (2)C351—N3071.49 (4)
C137—O1111.36 (2)C351—C3521.53 (5)
C137—C1381.38 (2)C352—C3531.44 (5)
C138—C1391.37 (2)C353—C3551.45 (5)
C139—O1121.37 (2)C353—C3541.56 (6)
C139—C1401.39 (2)C356—N3071.56 (5)
C140—C1411.38 (2)C357—C3581.48 (2)
C141—C1421.503 (18)C358—O3201.25 (2)
C142—N1061.440 (15)C358—N3081.27 (2)
C142—C1661.534 (19)C359—O3211.386 (14)
C143—O1131.195 (13)C359—O3091.406 (13)
C143—N1061.325 (15)C359—C3631.496 (18)
C144—O1141.373 (15)C360—O3211.443 (15)
C144—O1021.393 (15)C360—C3641.485 (19)
C144—C1481.496 (17)C360—C3611.526 (19)
C145—O1141.434 (18)C361—O3221.398 (14)
C145—C1491.48 (2)C361—O3231.403 (15)
C145—C1461.53 (2)C361—C3621.526 (18)
C146—O1151.401 (19)C362—N3091.486 (18)
C146—C1471.51 (2)C362—C3651.501 (17)
C147—O1161.415 (17)C362—C3631.546 (16)
C147—C1481.500 (19)C366—O3251.238 (15)
C148—O1171.437 (16)C366—O3241.254 (15)
C149—O1181.40 (2)C401—C4061.368 (16)
C150—O1191.21 (3)C401—C4021.385 (17)
C150—N1011.36 (2)C401—Cl411.703 (14)
C150—C1511.49 (3)C402—C4031.339 (17)
C151—N1071.46 (3)C402—O4011.390 (14)
C151—C1521.50 (3)C403—C4041.404 (15)
C152—C1531.42 (5)C404—C4051.333 (17)
C153—C1551.44 (5)C405—C4061.380 (18)
C153—C1541.56 (5)C405—C4291.527 (16)
C156—N1071.53 (4)C407—C4081.364 (17)
C157—C1581.498 (19)C407—O4021.367 (14)
C158—O1201.247 (18)C407—C4121.380 (16)
C158—N1081.26 (2)C408—C4091.387 (16)
C159—O1211.389 (13)C408—O4031.389 (14)
C159—O1091.418 (13)C409—C4101.349 (15)
C159—C1631.513 (16)C410—C4111.352 (16)
C160—O1211.431 (14)C410—C4241.549 (15)
C160—C1641.473 (18)C411—C4121.403 (16)
C160—C1611.540 (18)C412—O4011.362 (14)
C161—O1231.385 (14)C413—C4141.358 (15)
C161—O1221.408 (14)C413—C4181.388 (17)
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C201—C2061.364 (15)C418—O4031.394 (14)
C201—C2021.392 (16)C419—O4041.417 (16)
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C207—C2121.371 (15)C422—C4571.506 (18)
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C208—O2031.384 (13)C424—N4031.437 (16)
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C213—C2141.360 (15)C427—O4081.224 (14)
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C219—C2201.559 (18)C433—O4101.360 (17)
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C222—N2021.447 (16)C436—C4411.39 (2)
C222—C2571.506 (18)C437—O4111.36 (2)
C222—C2231.521 (16)C437—C4381.38 (2)
C223—O2061.236 (14)C438—C4391.36 (3)
C223—N2031.315 (15)C439—O4121.38 (2)
C224—N2031.445 (14)C439—C4401.38 (3)
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C225—O2071.213 (13)C441—C4421.49 (2)
C225—N2041.334 (13)C442—N4061.438 (17)
C226—N2041.407 (13)C442—C4661.54 (2)
C226—C2301.521 (14)C443—O4131.196 (15)
C226—C2271.531 (15)C443—N4061.339 (18)
C227—O2081.236 (12)C444—O4021.393 (14)
C227—N2051.307 (14)C444—O4141.399 (14)
C228—N2051.464 (13)C444—C4481.494 (15)
C228—C2431.505 (15)C445—O4141.427 (16)
C228—C2291.527 (13)C445—C4491.496 (18)
C229—O2091.415 (13)C445—C4461.524 (16)
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C233—C2341.403 (16)C449—O4181.405 (18)
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C234—C2361.485 (17)C450—N4011.343 (19)
C236—C2371.375 (17)C450—C4511.50 (3)
C236—C2411.390 (18)C451—N4071.48 (3)
C237—O2111.367 (17)C451—C4521.54 (3)
C237—C2381.391 (18)C452—C4531.43 (4)
C238—C2391.35 (2)C453—C4551.42 (4)
C239—O2121.372 (16)C453—C4541.52 (4)
C239—C2401.398 (18)C456—N4071.55 (3)
C240—C2411.384 (17)C457—C4581.46 (2)
C241—C2421.510 (17)C458—O4201.226 (17)
C242—N2061.410 (14)C458—N4081.282 (19)
C242—C2661.513 (18)C459—O4211.390 (17)
C243—O2131.209 (12)C459—O4091.425 (14)
C243—N2061.320 (14)C459—C4631.50 (2)
C244—O2141.387 (15)C460—O4211.453 (17)
C244—O2021.412 (15)C460—C4641.49 (2)
C244—C2481.498 (16)C460—C4611.53 (2)
C245—O2141.438 (16)C461—O4231.385 (18)
C245—C2491.49 (2)C461—O4221.418 (17)
C245—C2461.508 (17)C461—C4621.53 (2)
C246—O2151.387 (15)C462—C4651.47 (2)
C246—C2471.489 (18)C462—N4091.48 (2)
C247—O2161.406 (15)C462—C4631.545 (18)
C247—C2481.494 (17)C466—O4251.24 (2)
C248—O2171.430 (15)C466—O4241.25 (2)
C249—O2181.408 (18)C11M—C12M1.53 (3)
C250—O2191.22 (3)C12M—O11M1.42 (2)
C250—N2011.36 (2)C12M—C13M1.52 (3)
C250—C2511.51 (3)C12M—C16M1.57 (4)
C251—N2071.48 (3)C13M—C14M1.52 (5)
C251—C2521.55 (4)C14M—O12M1.40 (4)
C252—C2531.45 (4)C14M—C15M1.54 (6)
C253—C2551.45 (5)C21M—C22M1.53 (3)
C253—C2541.55 (5)C22M—O21M1.41 (3)
C256—N2071.53 (4)C22M—C23M1.51 (3)
C257—C2581.48 (2)C22M—C26M1.54 (3)
C258—O2201.232 (19)C23M—C24M1.53 (4)
C258—N2081.29 (2)C24M—O22M1.39 (4)
C259—O2211.372 (14)C24M—C25M1.53 (4)
C259—O2091.433 (13)C31M—C32M1.51 (3)
C259—C2631.502 (17)C32M—O31M1.37 (2)
C260—O2211.451 (14)C32M—C36M1.56 (3)
C260—C2641.480 (18)C32M—C33M1.57 (3)
C260—C2611.519 (18)C33M—C34M1.53 (4)
C261—O2231.388 (15)C34M—O32M1.42 (4)
C261—O2221.409 (15)C34M—C35M1.55 (6)
C261—C2621.521 (18)C11C—O12C1.29 (4)
C262—N2091.485 (16)C11C—O11C1.30 (4)
C262—C2651.493 (17)C11C—C12C1.50 (5)
C262—C2631.547 (16)C12C—C13C1.50 (5)
C266—O2251.239 (15)C13C—C14C1.51 (5)
C266—O2241.246 (15)C13C—C16C1.51 (5)
C301—C3061.373 (16)C13C—O17C1.56 (4)
C301—C3021.382 (17)C14C—C15C1.51 (5)
C301—Cl311.711 (14)C15C—O13C1.28 (5)
C302—C3031.354 (17)C15C—O14C1.30 (5)
C302—O3011.378 (14)C16C—O15C1.26 (3)
C303—C3041.391 (16)C16C—O16C1.28 (3)
C304—C3051.352 (17)C21C—O22C1.27 (2)
C305—C3061.366 (18)C21C—O21C1.29 (2)
C305—C3291.530 (15)C21C—C22C1.50 (3)
C307—O3021.371 (14)C22C—C23C1.52 (4)
C307—C3121.376 (16)C23C—C26C1.50 (5)
C307—C3081.377 (16)C23C—C24C1.52 (4)
C308—C3091.365 (16)C23C—O27C1.54 (4)
C308—O3031.389 (14)C24C—C25C1.51 (5)
C309—C3101.351 (15)C25C—O24C1.29 (4)
C310—C3111.345 (16)C25C—O23C1.30 (4)
C310—C3241.541 (16)C26C—O26C1.29 (4)
C311—C3121.393 (16)C26C—O25C1.30 (4)
C312—O3011.367 (14)C11X—O12X1.26 (2)
C313—C3141.363 (16)C11X—O11X1.30 (3)
C313—C3181.374 (18)C11X—C12X1.52 (3)
C313—Cl321.714 (15)C21X—O21X1.27 (3)
C314—C3151.39 (2)C21X—O22X1.28 (3)
C315—C3161.38 (2)C21X—C22X1.52 (3)
C315—C3191.524 (19)C31X—O32X1.26 (3)
C316—C3171.377 (19)C31X—O31X1.28 (3)
C317—C3181.372 (19)C31X—C32X1.53 (3)
C106—C101—C102120.1 (9)C313—C318—O303120.1 (11)
C106—C101—Cl11120.8 (9)O304—C319—C315108.9 (12)
C102—C101—Cl11119.0 (8)O304—C319—C320107.7 (12)
C103—C102—C101120.6 (10)C315—C319—C320110.2 (10)
C103—C102—O101118.6 (9)N301—C320—C321114.8 (13)
C101—C102—O101120.8 (9)N301—C320—C319113.7 (14)
C102—C103—C104119.1 (10)C321—C320—C319111.2 (11)
C105—C104—C103120.1 (9)O305—C321—N302122.5 (14)
C104—C105—C106119.9 (9)O305—C321—C320118.2 (13)
C104—C105—C129122.1 (9)N302—C321—C320119.3 (14)
C106—C105—C129117.8 (9)N302—C322—C323115.4 (10)
C101—C106—C105119.8 (10)N302—C322—C357110.9 (13)
C108—C107—C112118.0 (9)C323—C322—C357108.2 (10)
C108—C107—O102120.6 (8)O306—C323—N303121.4 (11)
C112—C107—O102121.4 (9)O306—C323—C322117.7 (11)
C107—C108—C109121.6 (9)N303—C323—C322120.9 (13)
C107—C108—O103115.3 (9)N303—C324—C325109.6 (9)
C109—C108—O103123.0 (9)N303—C324—C310113.0 (8)
C110—C109—C108119.0 (9)C325—C324—C310107.2 (7)
C111—C110—C109120.9 (9)O307—C325—N304123.3 (10)
C111—C110—C124120.2 (8)O307—C325—C324122.4 (10)
C109—C110—C124118.8 (9)N304—C325—C324114.3 (10)
C110—C111—C112119.6 (9)N304—C326—C330119.8 (7)
O101—C112—C107115.9 (9)N304—C326—C327106.1 (9)
O101—C112—C111123.4 (8)C330—C326—C327103.1 (7)
C107—C112—C111120.7 (9)O308—C327—N305121.8 (10)
C114—C113—C118119.6 (11)O308—C327—C326118.7 (9)
C114—C113—Cl12122.0 (9)N305—C327—C326119.5 (9)
C118—C113—Cl12118.3 (8)N305—C328—C343108.9 (8)
C113—C114—C115119.3 (11)N305—C328—C329110.0 (9)
C114—C115—C116121.4 (11)C343—C328—C329115.8 (8)
C114—C115—C119117.0 (11)O309—C329—C328104.0 (8)
C116—C115—C119121.5 (12)O309—C329—C305114.0 (9)
C115—C116—C117119.0 (12)C328—C329—C305107.2 (8)
C118—C117—C116119.6 (12)C335—C330—C331118.9 (9)
C117—C118—C113121.0 (10)C335—C330—C326119.9 (9)
C117—C118—O103118.3 (10)C331—C330—C326121.2 (10)
C113—C118—O103120.7 (10)C332—C331—C330119.3 (10)
O104—C119—C115112.4 (10)C331—C332—C333121.2 (9)
O104—C119—C120107.0 (10)O310—C333—C332122.1 (9)
C115—C119—C120111.0 (9)O310—C333—C334117.3 (9)
N101—C120—C121114.0 (10)C332—C333—C334120.6 (9)
N101—C120—C119114.6 (11)C335—C334—C333116.6 (10)
C121—C120—C119110.6 (10)C335—C334—C336121.1 (8)
O105—C121—N102124.0 (10)C333—C334—C336122.3 (8)
O105—C121—C120115.7 (10)C334—C335—C330123.0 (9)
N102—C121—C120120.3 (11)C337—C336—C341118.0 (10)
N102—C122—C123115.6 (8)C337—C336—C334119.1 (10)
N102—C122—C157110.3 (10)C341—C336—C334122.9 (10)
C123—C122—C157108.0 (9)O311—C337—C336118.5 (10)
O106—C123—N103123.8 (9)O311—C337—C338119.4 (12)
O106—C123—C122118.2 (10)C336—C337—C338122.0 (13)
N103—C123—C122118.0 (10)C339—C338—C337119.0 (13)
N103—C124—C125109.3 (8)C338—C339—O312120.7 (13)
N103—C124—C110112.7 (7)C338—C339—C340121.2 (11)
C125—C124—C110107.0 (7)O312—C339—C340118.2 (13)
O107—C125—N104123.7 (10)C341—C340—C339119.1 (13)
O107—C125—C124122.2 (9)C336—C341—C340120.7 (12)
N104—C125—C124114.1 (9)C336—C341—C342118.7 (10)
N104—C126—C130118.8 (7)C340—C341—C342120.5 (11)
N104—C126—C127109.1 (8)N306—C342—C341111.7 (9)
C130—C126—C127103.2 (7)N306—C342—C366111.8 (9)
O108—C127—N105121.6 (9)C341—C342—C366112.5 (8)
O108—C127—C126116.9 (9)O313—C343—N306123.9 (10)
N105—C127—C126121.4 (9)O313—C343—C328121.2 (10)
N105—C128—C143108.4 (8)N306—C343—C328114.8 (9)
N105—C128—C129109.3 (8)O314—C344—O302106.5 (9)
C143—C128—C129116.2 (8)O314—C344—C348108.9 (10)
O109—C129—C128103.0 (7)O302—C344—C348108.0 (10)
O109—C129—C105114.0 (8)O314—C345—C349106.1 (13)
C128—C129—C105107.4 (8)O314—C345—C346108.5 (11)
C131—C130—C135118.5 (10)C349—C345—C346114.9 (13)
C131—C130—C126121.7 (10)O315—C346—C347110.8 (14)
C135—C130—C126119.6 (10)O315—C346—C345109.1 (12)
C132—C131—C130121.8 (13)C347—C346—C345112.4 (12)
C131—C132—C133120.5 (13)O316—C347—C346110.6 (12)
O110—C133—C132121.6 (14)O316—C347—C348110.9 (11)
O110—C133—C134118.6 (13)C346—C347—C348109.6 (11)
C132—C133—C134119.8 (11)O317—C348—C344112.8 (9)
C135—C134—C133118.4 (12)O317—C348—C347108.3 (10)
C135—C134—C136119.9 (12)C344—C348—C347109.2 (10)
C133—C134—C136121.7 (10)O318—C349—C345114.1 (12)
C134—C135—C130120.7 (12)O319—C350—N301123 (2)
C137—C136—C141118.5 (12)O319—C350—C351121 (2)
C137—C136—C134118.2 (12)N301—C350—C351115 (2)
C141—C136—C134123.4 (10)N307—C351—C350106 (2)
O111—C137—C136119.7 (13)N307—C351—C352115 (2)
O111—C137—C138119.0 (13)C350—C351—C352115 (3)
C136—C137—C138121.2 (14)C353—C352—C351118 (3)
C139—C138—C137119.9 (14)C352—C353—C355113 (4)
C138—C139—O112122.0 (14)C352—C353—C354111 (4)
C138—C139—C140120.5 (14)C355—C353—C35494 (3)
O112—C139—C140117.6 (16)C358—C357—C322114.4 (13)
C141—C140—C139119.1 (15)O320—C358—N308120.5 (15)
C140—C141—C136120.7 (12)O320—C358—C357118.8 (15)
C140—C141—C142120.7 (12)N308—C358—C357120.7 (14)
C136—C141—C142118.6 (11)O321—C359—O309113.4 (9)
N106—C142—C141110.7 (9)O321—C359—C363113.9 (9)
N106—C142—C166111.7 (9)O309—C359—C363106.2 (8)
C141—C142—C166112.9 (9)O321—C360—C364106.9 (10)
O113—C143—N106124.0 (9)O321—C360—C361107.9 (10)
O113—C143—C128122.3 (9)C364—C360—C361114.3 (11)
N106—C143—C128113.6 (9)O322—C361—O323110.2 (9)
O114—C144—O102106.8 (9)O322—C361—C362107.5 (9)
O114—C144—C148109.2 (9)O323—C361—C362104.6 (10)
O102—C144—C148109.2 (10)O322—C361—C360110.0 (10)
O114—C145—C149106.2 (13)O323—C361—C360112.7 (9)
O114—C145—C146109.1 (11)C362—C361—C360111.6 (10)
C149—C145—C146112.5 (13)N309—C362—C365108.1 (10)
O115—C146—C147108.5 (13)N309—C362—C361107.3 (10)
O115—C146—C145110.3 (13)C365—C362—C361114.2 (11)
C147—C146—C145111.5 (11)N309—C362—C363107.6 (10)
O116—C147—C148111.8 (11)C365—C362—C363112.5 (10)
O116—C147—C146109.3 (11)C361—C362—C363106.8 (9)
C148—C147—C146107.5 (11)C359—C363—C362112.0 (10)
O117—C148—C144112.5 (9)O325—C366—O324125.0 (12)
O117—C148—C147107.5 (10)O325—C366—C342118.8 (10)
C144—C148—C147109.5 (10)O324—C366—C342116.2 (10)
O118—C149—C145118.1 (14)C350—N301—C320118.9 (18)
O119—C150—N101124.2 (19)C321—N302—C322120.6 (13)
O119—C150—C151123.0 (18)C323—N303—C324121.2 (11)
N101—C150—C151113 (2)C325—N304—C326119.7 (10)
N107—C151—C150110 (2)C327—N305—C328128.4 (10)
N107—C151—C152114.9 (19)C343—N306—C342118.6 (9)
C150—C151—C152118 (2)C351—N307—C356104 (2)
C153—C152—C151123 (3)C312—O301—C302115.6 (7)
C152—C153—C155117 (3)C307—O302—C344114.1 (8)
C152—C153—C154106 (4)C308—O303—C318114.0 (7)
C155—C153—C154100 (3)C359—O309—C329114.1 (8)
C158—C157—C122112.4 (11)C344—O314—C345111.8 (10)
O120—C158—N108120.1 (13)C359—O321—C360116.0 (8)
O120—C158—C157117.9 (13)C406—C401—C402119.2 (11)
N108—C158—C157122.0 (12)C406—C401—Cl41120.7 (10)
O121—C159—O109112.9 (8)C402—C401—Cl41120.1 (9)
O121—C159—C163112.8 (8)C403—C402—C401120.7 (10)
O109—C159—C163107.4 (8)C403—C402—O401119.2 (10)
O121—C160—C164106.5 (10)C401—C402—O401120.0 (10)
O121—C160—C161107.7 (9)C402—C403—C404119.5 (11)
C164—C160—C161115.1 (10)C405—C404—C403120.0 (10)
O123—C161—O122108.2 (9)C404—C405—C406120.5 (10)
O123—C161—C162106.6 (9)C404—C405—C429122.7 (11)
O122—C161—C162110.3 (9)C406—C405—C429116.7 (11)
O123—C161—C160112.1 (9)C401—C406—C405119.8 (11)
O122—C161—C160109.4 (9)C408—C407—O402120.5 (9)
C162—C161—C160110.2 (9)C408—C407—C412119.0 (9)
N109—C162—C165106.7 (9)O402—C407—C412120.4 (10)
N109—C162—C161107.4 (9)C407—C408—C409120.9 (9)
C165—C162—C161113.0 (10)C407—C408—O403115.7 (9)
N109—C162—C163106.9 (9)C409—C408—O403123.4 (10)
C165—C162—C163114.7 (9)C410—C409—C408119.7 (10)
C161—C162—C163107.7 (9)C409—C410—C411121.0 (9)
C159—C163—C162111.4 (9)C409—C410—C424119.5 (10)
O125—C166—O124125.1 (12)C411—C410—C424119.5 (9)
O125—C166—C142120.5 (10)C410—C411—C412119.8 (9)
O124—C166—C142114.5 (10)O401—C412—C407117.4 (9)
C150—N101—C120119.3 (15)O401—C412—C411123.1 (9)
C121—N102—C122120.3 (10)C407—C412—C411119.5 (10)
C123—N103—C124119.0 (9)C414—C413—C418120.2 (11)
C125—N104—C126121.1 (9)C414—C413—Cl42121.2 (9)
C127—N105—C128127.3 (9)C418—C413—Cl42118.5 (8)
C143—N106—C142117.8 (9)C413—C414—C415119.4 (11)
C151—N107—C156109 (2)C414—C415—C416120.4 (10)
C112—O101—C102116.1 (7)C414—C415—C419118.2 (10)
C107—O102—C144116.0 (8)C416—C415—C419121.4 (11)
C108—O103—C118113.4 (7)C417—C416—C415120.7 (12)
C159—O109—C129113.4 (7)C416—C417—C418118.2 (11)
C144—O114—C145111.3 (10)C417—C418—C413121.0 (10)
C159—O121—C160116.6 (8)C417—C418—O403118.6 (10)
C206—C201—C202119.9 (9)C413—C418—O403120.4 (11)
C206—C201—Cl21120.7 (8)O404—C419—C415110.4 (10)
C202—C201—Cl21119.3 (8)O404—C419—C420108.2 (9)
C203—C202—O201119.4 (9)C415—C419—C420112.6 (8)
C203—C202—C201119.7 (9)N401—C420—C421113.9 (10)
O201—C202—C201120.9 (9)N401—C420—C419112.7 (10)
C202—C203—C204121.2 (10)C421—C420—C419110.7 (9)
C205—C204—C203118.5 (9)O405—C421—N402122.2 (11)
C204—C205—C206120.9 (9)O405—C421—C420118.2 (11)
C204—C205—C229121.3 (9)N402—C421—C420119.6 (11)
C206—C205—C229117.6 (9)N402—C422—C423114.6 (9)
C201—C206—C205119.5 (10)N402—C422—C457110.4 (11)
C212—C207—C208118.9 (9)C423—C422—C457108.6 (9)
C212—C207—O202121.3 (9)O406—C423—N403122.6 (10)
C208—C207—O202119.8 (8)O406—C423—C422120.8 (10)
C207—C208—O203116.0 (9)N403—C423—C422116.6 (11)
C207—C208—C209119.7 (9)N403—C424—C425110.6 (9)
O203—C208—C209124.3 (9)N403—C424—C410113.2 (9)
C210—C209—C208120.6 (10)C425—C424—C410106.6 (8)
C209—C210—C211120.6 (9)O407—C425—N404123.6 (10)
C209—C210—C224119.3 (9)O407—C425—C424121.0 (10)
C211—C210—C224120.1 (8)N404—C425—C424115.4 (10)
C210—C211—C212119.3 (9)N404—C426—C430118.5 (8)
C207—C212—O201117.1 (9)N404—C426—C427106.0 (9)
C207—C212—C211120.8 (10)C430—C426—C427102.4 (8)
O201—C212—C211122.1 (8)O408—C427—N405121.1 (12)
C214—C213—C218120.0 (10)O408—C427—C426119.5 (10)
C214—C213—Cl22121.0 (9)N405—C427—C426119.4 (10)
C218—C213—Cl22118.9 (8)N405—C428—C443107.2 (9)
C213—C214—C215119.1 (11)N405—C428—C429109.4 (9)
C216—C215—C214121.4 (10)C443—C428—C429117.6 (9)
C216—C215—C219121.3 (11)O409—C429—C405113.9 (10)
C214—C215—C219117.3 (10)O409—C429—C428103.4 (9)
C215—C216—C217119.4 (11)C405—C429—C428106.2 (9)
C218—C217—C216118.7 (11)C435—C430—C431120.4 (10)
C217—C218—O203118.4 (10)C435—C430—C426118.8 (11)
C217—C218—C213121.3 (10)C431—C430—C426120.7 (11)
O203—C218—C213120.3 (10)C432—C431—C430120.9 (13)
O204—C219—C215109.6 (10)C431—C432—C433118.6 (13)
O204—C219—C220107.4 (9)O410—C433—C432121.0 (13)
C215—C219—C220110.7 (9)O410—C433—C434117.2 (13)
N201—C220—C221115.0 (11)C432—C433—C434121.8 (11)
N201—C220—C219113.3 (11)C435—C434—C433118.4 (13)
C221—C220—C219111.7 (9)C435—C434—C436118.0 (12)
O205—C221—N202124.7 (11)C433—C434—C436123.6 (10)
O205—C221—C220116.7 (10)C430—C435—C434119.4 (13)
N202—C221—C220118.6 (11)C437—C436—C441119.1 (13)
N202—C222—C257109.3 (11)C437—C436—C434119.5 (13)
N202—C222—C223114.3 (9)C441—C436—C434121.4 (12)
C257—C222—C223108.3 (9)O411—C437—C436121.0 (14)
O206—C223—N203123.0 (10)O411—C437—C438117.5 (15)
O206—C223—C222119.0 (10)C436—C437—C438121.6 (16)
N203—C223—C222118.0 (11)C439—C438—C437118.9 (17)
N203—C224—C225109.6 (8)C438—C439—O412122.0 (16)
N203—C224—C210113.5 (8)C438—C439—C440121.0 (15)
C225—C224—C210106.7 (7)O412—C439—C440117.0 (16)
O207—C225—N204123.8 (9)C439—C440—C441119.6 (16)
O207—C225—C224121.4 (9)C440—C441—C436119.8 (15)
N204—C225—C224114.7 (9)C440—C441—C442119.6 (15)
N204—C226—C230118.6 (7)C436—C441—C442120.6 (13)
N204—C226—C227109.0 (8)N406—C442—C441112.1 (11)
C230—C226—C227104.5 (6)N406—C442—C466113.4 (11)
O208—C227—N205121.5 (9)C441—C442—C466113.2 (10)
O208—C227—C226117.5 (9)O413—C443—N406124.0 (10)
N205—C227—C226120.9 (9)O413—C443—C428123.2 (11)
N205—C228—C243109.2 (7)N406—C443—C428112.8 (11)
N205—C228—C229109.5 (7)O402—C444—O414106.8 (8)
C243—C228—C229116.8 (8)O402—C444—C448107.5 (9)
O209—C229—C228103.0 (7)O414—C444—C448111.2 (8)
O209—C229—C205113.5 (8)O414—C445—C449106.9 (10)
C228—C229—C205106.9 (8)O414—C445—C446107.8 (9)
C231—C230—C235119.6 (9)C449—C445—C446114.5 (9)
C231—C230—C226120.1 (9)O415—C446—C447109.1 (8)
C235—C230—C226120.1 (9)O415—C446—C445109.1 (9)
C232—C231—C230120.5 (10)C447—C446—C445109.6 (8)
C231—C232—C233119.7 (9)O416—C447—C448111.3 (9)
O210—C233—C232121.3 (9)O416—C447—C446107.9 (8)
O210—C233—C234118.2 (10)C448—C447—C446110.3 (8)
C232—C233—C234120.4 (9)O417—C448—C444111.9 (8)
C235—C234—C233118.1 (10)O417—C448—C447108.3 (8)
C235—C234—C236120.0 (9)C444—C448—C447109.9 (9)
C233—C234—C236121.9 (8)O418—C449—C445113.9 (11)
C234—C235—C230121.4 (9)O419—C450—N401122.0 (16)
C237—C236—C241118.8 (10)O419—C450—C451121.8 (15)
C237—C236—C234119.6 (10)N401—C450—C451116.3 (16)
C241—C236—C234121.6 (9)N407—C451—C450110.9 (15)
O211—C237—C236118.5 (10)N407—C451—C452108.9 (16)
O211—C237—C238120.8 (10)C450—C451—C452110.4 (16)
C236—C237—C238120.7 (12)C453—C452—C451116.4 (19)
C239—C238—C237120.2 (11)C455—C453—C452115 (3)
C238—C239—O212121.7 (11)C455—C453—C454105 (3)
C238—C239—C240120.5 (11)C452—C453—C454116 (3)
O212—C239—C240117.8 (12)C458—C457—C422114.9 (11)
C241—C240—C239118.9 (12)O420—C458—N408122.8 (13)
C240—C241—C236120.8 (10)O420—C458—C457123.8 (12)
C240—C241—C242119.0 (11)N408—C458—C457113.4 (12)
C236—C241—C242120.2 (9)O421—C459—O409110.3 (10)
N206—C242—C241112.1 (8)O421—C459—C463113.5 (11)
N206—C242—C266113.0 (9)O409—C459—C463107.5 (10)
C241—C242—C266112.9 (8)O421—C460—C464106.8 (13)
O213—C243—N206120.8 (9)O421—C460—C461107.5 (11)
O213—C243—C228121.5 (9)C464—C460—C461114.7 (14)
N206—C243—C228117.7 (8)O423—C461—O422102.5 (11)
O214—C244—O202107.0 (8)O423—C461—C460111.6 (13)
O214—C244—C248109.9 (8)O422—C461—C460110.5 (12)
O202—C244—C248106.4 (9)O423—C461—C462109.9 (13)
O214—C245—C249107.7 (10)O422—C461—C462109.6 (12)
O214—C245—C246108.1 (10)C460—C461—C462112.3 (12)
C249—C245—C246116.0 (9)C465—C462—N409106.5 (13)
O215—C246—C247109.5 (9)C465—C462—C461112.1 (13)
O215—C246—C245111.3 (10)N409—C462—C461108.2 (12)
C247—C246—C245111.3 (9)C465—C462—C463115.3 (12)
O216—C247—C246107.3 (8)N409—C462—C463107.3 (11)
O216—C247—C248110.6 (10)C461—C462—C463107.1 (12)
C246—C247—C248110.8 (9)C459—C463—C462113.0 (11)
O217—C248—C247109.5 (8)O425—C466—O424125.5 (14)
O217—C248—C244110.4 (8)O425—C466—C442118.3 (13)
C247—C248—C244109.7 (10)O424—C466—C442116.2 (14)
O218—C249—C245113.5 (12)C450—N401—C420119.5 (13)
O219—C250—N201124.9 (18)C421—N402—C422122.5 (11)
O219—C250—C251119 (2)C423—N403—C424120.4 (11)
N201—C250—C251116 (2)C425—N404—C426120.0 (10)
N207—C251—C250106 (2)C427—N405—C428128.2 (11)
N207—C251—C252108 (2)C443—N406—C442118.7 (12)
C250—C251—C252109 (2)C451—N407—C456110.3 (16)
C253—C252—C251113 (2)C412—O401—C402116.4 (7)
C255—C253—C252108 (3)C407—O402—C444116.6 (7)
C255—C253—C25499 (3)C408—O403—C418114.8 (7)
C252—C253—C254109 (4)C429—O409—C459115.4 (9)
C258—C257—C222113.8 (12)C444—O414—C445112.2 (8)
O220—C258—N208121.8 (14)C459—O421—C460116.1 (10)
O220—C258—C257122.4 (13)O11M—C12M—C13M113 (2)
N208—C258—C257115.8 (14)O11M—C12M—C11M110.5 (15)
O221—C259—O209111.2 (8)C13M—C12M—C11M111 (2)
O221—C259—C263114.3 (9)O11M—C12M—C16M108.4 (18)
O209—C259—C263106.6 (8)C13M—C12M—C16M106.5 (18)
O221—C260—C264107.4 (10)C11M—C12M—C16M107 (2)
O221—C260—C261107.8 (9)C12M—C13M—C14M113 (2)
C264—C260—C261114.0 (10)O12M—C14M—C13M114 (3)
O223—C261—O222102.8 (9)O12M—C14M—C15M110 (4)
O223—C261—C260111.6 (10)C13M—C14M—C15M110 (3)
O222—C261—C260110.8 (9)O21M—C22M—C23M117 (2)
O223—C261—C262109.6 (10)O21M—C22M—C21M108.5 (19)
O222—C261—C262110.0 (10)C23M—C22M—C21M104.7 (16)
C260—C261—C262111.8 (9)O21M—C22M—C26M110.3 (16)
N209—C262—C265107.2 (10)C23M—C22M—C26M109 (2)
N209—C262—C261108.4 (10)C21M—C22M—C26M107.1 (18)
C265—C262—C261113.4 (10)C22M—C23M—C24M113 (2)
N209—C262—C263106.5 (9)O22M—C24M—C25M110 (2)
C265—C262—C263114.3 (10)O22M—C24M—C23M121 (3)
C261—C262—C263106.8 (9)C25M—C24M—C23M109 (3)
C259—C263—C262112.3 (9)O31M—C32M—C31M119.5 (13)
O225—C266—O224126.5 (11)O31M—C32M—C36M120.9 (15)
O225—C266—C242116.1 (10)C31M—C32M—C36M104 (2)
O224—C266—C242117.4 (10)O31M—C32M—C33M107 (2)
C250—N201—C220117.0 (16)C31M—C32M—C33M106.8 (18)
C221—N202—C222120.9 (10)C36M—C32M—C33M95.6 (15)
C223—N203—C224121.4 (9)C34M—C33M—C32M112.3 (19)
C225—N204—C226121.7 (9)O32M—C34M—C33M122 (3)
C227—N205—C228127.9 (8)O32M—C34M—C35M107 (3)
C243—N206—C242121.6 (8)C33M—C34M—C35M109 (3)
C251—N207—C256114 (2)O12C—C11C—O11C124 (4)
C202—O201—C212116.8 (7)O12C—C11C—C12C119 (4)
C207—O202—C244116.0 (7)O11C—C11C—C12C117 (4)
C218—O203—C208115.2 (7)C11C—C12C—C13C116 (3)
C229—O209—C259115.0 (7)C12C—C13C—C14C110 (3)
C244—O214—C245112.8 (8)C12C—C13C—C16C115 (3)
C259—O221—C260115.7 (8)C14C—C13C—C16C116 (3)
C306—C301—C302119.9 (11)C12C—C13C—O17C108 (3)
C306—C301—Cl31119.8 (10)C14C—C13C—O17C104 (3)
C302—C301—Cl31120.3 (9)C16C—C13C—O17C104 (3)
C303—C302—O301119.7 (10)C13C—C14C—C15C111 (4)
C303—C302—C301120.0 (10)O13C—C15C—O14C125 (3)
O301—C302—C301120.3 (10)O13C—C15C—C14C116 (4)
C302—C303—C304120.0 (11)O14C—C15C—C14C119 (4)
C305—C304—C303119.4 (10)O15C—C16C—O16C129 (3)
C304—C305—C306121.0 (10)O15C—C16C—C13C117 (3)
C304—C305—C329121.0 (10)O16C—C16C—C13C114 (3)
C306—C305—C329117.7 (10)O22C—C21C—O21C123.8 (19)
C305—C306—C301119.3 (11)O22C—C21C—C22C117.1 (19)
O302—C307—C312121.7 (9)O21C—C21C—C22C119.0 (17)
O302—C307—C308120.6 (9)C21C—C22C—C23C113 (2)
C312—C307—C308117.6 (9)C26C—C23C—C24C117 (3)
C309—C308—C307121.8 (9)C26C—C23C—C22C108 (3)
C309—C308—O303123.5 (9)C24C—C23C—C22C105 (2)
C307—C308—O303114.6 (9)C26C—C23C—O27C113 (3)
C310—C309—C308119.7 (10)C24C—C23C—O27C106 (3)
C311—C310—C309120.5 (9)C22C—C23C—O27C109 (2)
C311—C310—C324119.9 (9)C25C—C24C—C23C113 (3)
C309—C310—C324119.5 (9)O24C—C25C—O23C119 (3)
C310—C311—C312120.4 (9)O24C—C25C—C24C119 (4)
O301—C312—C307116.2 (9)O23C—C25C—C24C122 (3)
O301—C312—C311123.8 (9)O26C—C26C—O25C131 (4)
C307—C312—C311119.9 (9)O26C—C26C—C23C115 (4)
C314—C313—C318120.4 (12)O25C—C26C—C23C114 (3)
C314—C313—Cl32120.4 (10)O12X—C11X—O11X121 (2)
C318—C313—Cl32119.1 (9)O12X—C11X—C12X121 (2)
C313—C314—C315118.7 (12)O11X—C11X—C12X118 (2)
C316—C315—C314120.6 (12)O21X—C21X—O22X123 (2)
C316—C315—C319122.5 (14)O21X—C21X—C22X117 (2)
C314—C315—C319116.9 (13)O22X—C21X—C22X120 (2)
C317—C316—C315120.4 (14)O32X—C31X—O31X123 (3)
C318—C317—C316118.2 (13)O32X—C31X—C32X119 (3)
C317—C318—C313121.6 (11)O31X—C31X—C32X118 (3)
C317—C318—O303118.3 (11)

Experimental details

Crystal data
Chemical formulaC75H155.75Cl2N9O64.62
Mr2288.74
Crystal system, space groupMonoclinicP21
Temperature (K)100
a, b, c (Å)20.48 (10), 43.9 (2), 27.75 (14)
β (°) 100.5 (1)
V3)245E2 (2)
Z8
Radiation typeX-rays, λ = 0.92700 Å
µ (mm1)0.15
Crystal size (mm)0.2 × 0.2 × 0.05
Data collection
DiffractometerMar Image-plate System
diffractometer
Absorption correction
No. of measured, independent and
observed [I > 2σ(I)] reflections
103021, 27387, 24618
Rint0.051
θmax (°)29.0
(sin θ/λ)max1)0.522
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.113, 0.305, 1.55
No. of reflections27387
No. of parameters5545
No. of restraints7307
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
(Δ/σ)max0.167
Δρmax, Δρmin (e Å3)1.08, 0.92
Absolute structureFlack H D (1983), Acta Cryst. A39, 876-881
Absolute structure parameter10 (10)

Computer programs: MAR Image-Plate System, HKL program system (Otwinoski, Minor, 1996), AMoRe (Navaza, 1994), SHELXL97 (Sheldrick, 1997), SHELXTL-Plus (Sheldrick, 1996).

 
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