Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520614002285/ps5033sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520614002285/ps5033Isup2.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S2052520614002285/ps5033sup3.pdf |
CCDC reference: 984455
Data collection: APEX2 v2012.4-0; cell refinement: APEX2 v2012.4-0; data reduction: SAINT (Bruker-AXS, 2011); program(s) used to solve structure: PATSEE (Egert & Sheldrick, 1985); program(s) used to refine structure: SHELXL2013 (Sheldrick, 2008b); molecular graphics: ORTEP-3 (Farrugia, 2012) Mercury (Macrae et al., 2008); software used to prepare material for publication: PLATON(Speck, 2009) XPac(Gelbrich & Hursthouse, 2005) CLP(Gavezzotti, 2011).
C42H70O35·C3H7NO·12.5(H2O) | F(000) = 1534 |
Mr = 1433.27 | Dx = 1.446 Mg m−3 |
Monoclinic, P21 | Mo Kα radiation, λ = 0.71073 Å |
a = 15.500 (3) Å | Cell parameters from 9975 reflections |
b = 9.794 (2) Å | θ = 2.3–26.1° |
c = 21.689 (5) Å | µ = 0.13 mm−1 |
β = 90.138 (3)° | T = 120 K |
V = 3292.5 (12) Å3 | Lath, colourless |
Z = 2 | 0.2 × 0.1 × 0.05 mm |
Bruker APEX2 diffractometer | 11103 reflections with I > 2σ(I) |
Radiation source: Mo microsoruce | Rint = 0.053 |
ω scans | θmax = 26.4°, θmin = 1.6° |
Absorption correction: empirical (using intensity measurements) SADABS (Sheldrick, 2008a) | h = −19→19 |
Tmin = 0.688, Tmax = 0.745 | k = −12→12 |
38760 measured reflections | l = −27→27 |
13449 independent reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.056 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.130 | w = 1/[σ2(Fo2) + (0.0343P)2 + 4.2154P] where P = (Fo2 + 2Fc2)/3 |
S = 1.12 | (Δ/σ)max < 0.001 |
13449 reflections | Δρmax = 0.46 e Å−3 |
959 parameters | Δρmin = −0.34 e Å−3 |
564 restraints | Absolute structure: Flack x determined using 4424 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61). |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.5 (4) |
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. All non-hydrogen atoms were refined with ADPs with the exception of some of the disordered atoms, namely: O6'_1 in the CD ring, the disordered atoms in the DMF molecule (C2, C2', N3, N3', C5 and C5'), and the oxygen atoms of some of the water molecules (O9, O9', O11, O11', O11''). The geometry of all the glucose rings was restrained to be the same Hydrogen atoms (excepts for those in water molecules) were placed in idealized positions and refined with a riding model. Hydrogen atoms of water molecules were located on a difference Fourier map when possible and refined subject to distance and angle restraints. Some hydrogen atoms could not be found on a difference map, hence they were placed according to plausible hydrogen-bond geometry and refined subject to restraints. In the case of the water molecules labelled O10, O11 and O12 (with their respective disordered positions) H atoms could not be located. An iterative refinement procedure of the highly correlated site occupancy factors and displacement parameters using different starting models ensured refinement convergence and a reasonable model |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
C1_1 | 0.2914 (3) | 0.5510 (6) | 0.3945 (2) | 0.0171 (11) | |
H1_1 | 0.3010 | 0.5001 | 0.4339 | 0.021* | |
C2_1 | 0.2358 (3) | 0.4659 (5) | 0.3506 (2) | 0.0171 (11) | |
H2_1 | 0.1776 | 0.4503 | 0.3691 | 0.021* | |
O2_1 | 0.2766 (2) | 0.3384 (4) | 0.33887 (18) | 0.0208 (8) | |
H2O_1 | 0.2816 | 0.2947 | 0.3720 | 0.031* | |
C3_1 | 0.2269 (3) | 0.5442 (5) | 0.2911 (2) | 0.0159 (11) | |
H3_1 | 0.2851 | 0.5544 | 0.2718 | 0.019* | |
O3_1 | 0.1718 (2) | 0.4707 (4) | 0.24990 (16) | 0.0177 (8) | |
H3O_1 | 0.1667 | 0.5143 | 0.2167 | 0.026* | |
C4_1 | 0.1896 (3) | 0.6850 (5) | 0.3035 (2) | 0.0162 (11) | |
H4_1 | 0.1278 | 0.6761 | 0.3161 | 0.019* | |
O4_1 | 0.1948 (2) | 0.7605 (4) | 0.24720 (16) | 0.0148 (8) | |
C5_1 | 0.2393 (4) | 0.7622 (5) | 0.3531 (2) | 0.0193 (12) | |
H5_1 | 0.2971 | 0.7891 | 0.3367 | 0.023* | |
O5_1 | 0.2506 (2) | 0.6771 (4) | 0.40650 (16) | 0.0209 (9) | |
C6_1 | 0.1920 (5) | 0.8877 (7) | 0.3745 (3) | 0.0360 (17) | |
H6A_1 | 0.2244 | 0.9309 | 0.4088 | 0.043* | 0.91 |
H6B_1 | 0.1882 | 0.9544 | 0.3403 | 0.043* | 0.91 |
H6A'_1 | 0.1930 | 0.9589 | 0.3421 | 0.043* | 0.09 |
H6B'_1 | 0.1311 | 0.8653 | 0.3838 | 0.043* | 0.09 |
O6_1 | 0.1069 (3) | 0.8532 (6) | 0.3949 (2) | 0.0440 (14) | 0.91 |
H6O_1 | 0.1094 | 0.8206 | 0.4307 | 0.066* | 0.91 |
O6'_1 | 0.235 (4) | 0.935 (8) | 0.429 (2) | 0.08 (2)* | 0.09 |
H6O'_1 | 0.2348 | 0.8735 | 0.4555 | 0.121* | 0.09 |
C1_2 | 0.6310 (3) | 0.5380 (5) | 0.4013 (2) | 0.0175 (11) | |
H1_2 | 0.6858 | 0.5093 | 0.4220 | 0.021* | |
C2_2 | 0.5866 (3) | 0.4116 (5) | 0.3749 (2) | 0.0169 (11) | |
H2_2 | 0.5772 | 0.3443 | 0.4089 | 0.020* | |
O2_2 | 0.6435 (2) | 0.3535 (4) | 0.33081 (18) | 0.0236 (9) | |
H2O_2 | 0.6246 | 0.2769 | 0.3197 | 0.035* | |
C3_2 | 0.5000 (3) | 0.4503 (5) | 0.3477 (2) | 0.0163 (11) | |
H3_2 | 0.5091 | 0.5092 | 0.3106 | 0.020* | |
O3_2 | 0.4561 (2) | 0.3279 (4) | 0.32960 (18) | 0.0213 (9) | |
H3O_2 | 0.4078 | 0.3480 | 0.3144 | 0.032* | |
C4_2 | 0.4480 (3) | 0.5283 (5) | 0.3950 (2) | 0.0156 (11) | |
H4_2 | 0.4326 | 0.4671 | 0.4302 | 0.019* | |
O4_2 | 0.3715 (2) | 0.5741 (4) | 0.36438 (16) | 0.0178 (8) | |
C5_2 | 0.4979 (3) | 0.6517 (5) | 0.4184 (2) | 0.0180 (11) | |
H5_2 | 0.5115 | 0.7129 | 0.3828 | 0.022* | |
O5_2 | 0.5776 (2) | 0.6033 (4) | 0.44532 (16) | 0.0180 (8) | |
C6_2 | 0.4518 (3) | 0.7332 (6) | 0.4673 (2) | 0.0207 (12) | |
H6A_2 | 0.4919 | 0.8022 | 0.4845 | 0.025* | |
H6B_2 | 0.4027 | 0.7822 | 0.4482 | 0.025* | |
O6_2 | 0.4205 (3) | 0.6495 (4) | 0.51625 (18) | 0.0265 (9) | |
H6O_2 | 0.4622 | 0.6096 | 0.5333 | 0.040* | |
C1_3 | 0.8666 (3) | 0.8530 (5) | 0.3008 (2) | 0.0154 (11) | |
H1_3 | 0.9239 | 0.8991 | 0.3049 | 0.018* | |
C2_3 | 0.8783 (3) | 0.6999 (5) | 0.3106 (2) | 0.0153 (11) | |
H2_3 | 0.9028 | 0.6857 | 0.3529 | 0.018* | |
O2_3 | 0.9379 (2) | 0.6474 (4) | 0.26746 (16) | 0.0165 (8) | |
H2O_3 | 0.9144 | 0.6433 | 0.2325 | 0.025* | |
C3_3 | 0.7912 (3) | 0.6303 (5) | 0.3081 (2) | 0.0168 (11) | |
H3_3 | 0.7645 | 0.6431 | 0.2664 | 0.020* | |
O3_3 | 0.8039 (2) | 0.4889 (4) | 0.32005 (18) | 0.0193 (8) | |
H3O_3 | 0.7570 | 0.4472 | 0.3156 | 0.029* | |
C4_3 | 0.7341 (3) | 0.6922 (5) | 0.3572 (2) | 0.0146 (10) | |
H4_3 | 0.7597 | 0.6748 | 0.3988 | 0.017* | |
O4_3 | 0.6509 (2) | 0.6283 (4) | 0.35299 (15) | 0.0149 (7) | |
C5_3 | 0.7249 (3) | 0.8452 (5) | 0.3470 (2) | 0.0185 (11) | |
H5_3 | 0.6963 | 0.8624 | 0.3063 | 0.022* | |
O5_3 | 0.8102 (2) | 0.9041 (4) | 0.34694 (16) | 0.0160 (8) | |
C6_3 | 0.6757 (4) | 0.9185 (6) | 0.3977 (3) | 0.0254 (13) | |
H6A_3 | 0.6773 | 1.0180 | 0.3898 | 0.030* | |
H6B_3 | 0.6146 | 0.8891 | 0.3966 | 0.030* | |
O6_3 | 0.7106 (3) | 0.8919 (4) | 0.45758 (18) | 0.0291 (10) | |
H6O_3 | 0.7621 | 0.9185 | 0.4590 | 0.044* | |
C1_4 | 0.8304 (3) | 1.2038 (5) | 0.1204 (2) | 0.0126 (10) | |
H1_4 | 0.8473 | 1.2839 | 0.0945 | 0.015* | |
C2_4 | 0.8805 (3) | 1.0775 (5) | 0.0993 (2) | 0.0155 (11) | |
H2_4 | 0.9437 | 1.0963 | 0.1035 | 0.019* | |
O2_4 | 0.8615 (2) | 1.0507 (4) | 0.03620 (16) | 0.0177 (8) | |
H2O_4 | 0.9077 | 1.0473 | 0.0161 | 0.027* | |
C3_4 | 0.8580 (3) | 0.9540 (5) | 0.1388 (2) | 0.0142 (11) | |
H3_4 | 0.7968 | 0.9263 | 0.1311 | 0.017* | |
O3_4 | 0.9148 (2) | 0.8483 (4) | 0.11934 (16) | 0.0168 (8) | |
H3O_4 | 0.8960 | 0.7726 | 0.1316 | 0.025* | |
C4_4 | 0.8704 (3) | 0.9888 (5) | 0.2064 (2) | 0.0136 (10) | |
H4_4 | 0.9336 | 0.9951 | 0.2155 | 0.016* | |
O4_4 | 0.8340 (2) | 0.8754 (3) | 0.24088 (15) | 0.0127 (7) | |
C5_4 | 0.8265 (3) | 1.1245 (5) | 0.2248 (2) | 0.0142 (10) | |
H5_4 | 0.7625 | 1.1118 | 0.2232 | 0.017* | |
O5_4 | 0.8501 (2) | 1.2308 (3) | 0.18219 (16) | 0.0137 (8) | |
C6_4 | 0.8509 (3) | 1.1784 (6) | 0.2874 (2) | 0.0182 (11) | |
H6A_4 | 0.8265 | 1.2710 | 0.2930 | 0.022* | |
H6B_4 | 0.8269 | 1.1183 | 0.3198 | 0.022* | |
O6_4 | 0.9440 (2) | 1.1839 (4) | 0.29309 (16) | 0.0172 (8) | |
H6O_4 | 0.9594 | 1.2644 | 0.3007 | 0.026* | |
C1_5 | 0.5276 (3) | 1.3588 (5) | 0.0284 (2) | 0.0148 (11) | |
H1_5 | 0.4964 | 1.4276 | 0.0025 | 0.018* | |
C2_5 | 0.5914 (3) | 1.2821 (5) | −0.0125 (2) | 0.0159 (11) | |
H2_5 | 0.6283 | 1.3504 | −0.0343 | 0.019* | |
O2_5 | 0.5429 (2) | 1.2076 (4) | −0.05759 (16) | 0.0187 (8) | |
H2O_5 | 0.5768 | 1.1647 | −0.0807 | 0.028* | |
C3_5 | 0.6492 (3) | 1.1907 (5) | 0.0261 (2) | 0.0142 (10) | |
H3_5 | 0.6141 | 1.1155 | 0.0446 | 0.017* | |
O3_5 | 0.7124 (2) | 1.1338 (4) | −0.01505 (15) | 0.0160 (8) | |
H3O_5 | 0.7548 | 1.1054 | 0.0054 | 0.024* | |
C4_5 | 0.6917 (3) | 1.2727 (5) | 0.0770 (2) | 0.0138 (10) | |
H4_5 | 0.7308 | 1.3432 | 0.0588 | 0.017* | |
O4_5 | 0.7409 (2) | 1.1780 (4) | 0.11309 (15) | 0.0133 (7) | |
C5_5 | 0.6223 (3) | 1.3417 (5) | 0.1160 (2) | 0.0149 (11) | |
H5_5 | 0.5844 | 1.2708 | 0.1350 | 0.018* | |
O5_5 | 0.5718 (2) | 1.4282 (4) | 0.07601 (15) | 0.0130 (7) | |
C6_5 | 0.6580 (3) | 1.4338 (5) | 0.1656 (2) | 0.0158 (11) | |
H6A_5 | 0.6095 | 1.4777 | 0.1876 | 0.019* | |
H6B_5 | 0.6902 | 1.3776 | 0.1959 | 0.019* | |
O6_5 | 0.7136 (2) | 1.5367 (4) | 0.14231 (17) | 0.0195 (8) | |
H6O_5 | 0.6862 | 1.5864 | 0.1175 | 0.029* | |
C1_6 | 0.2080 (3) | 1.2140 (5) | 0.0826 (2) | 0.0148 (11) | |
H1_6 | 0.1441 | 1.2268 | 0.0855 | 0.018* | |
C2_6 | 0.2350 (3) | 1.2099 (5) | 0.0148 (2) | 0.0147 (11) | |
H2_6 | 0.2169 | 1.2974 | −0.0051 | 0.018* | |
O2_6 | 0.1912 (2) | 1.1012 (4) | −0.01495 (17) | 0.0205 (8) | |
H2O_6 | 0.1922 | 1.0317 | 0.0078 | 0.031* | |
C3_6 | 0.3329 (3) | 1.1983 (5) | 0.0105 (2) | 0.0124 (10) | |
H3_6 | 0.3506 | 1.1052 | 0.0246 | 0.015* | |
O3_6 | 0.3576 (2) | 1.2147 (4) | −0.05249 (15) | 0.0158 (8) | |
H3O_6 | 0.4116 | 1.2185 | −0.0549 | 0.024* | |
C4_6 | 0.3777 (3) | 1.3042 (5) | 0.0509 (2) | 0.0137 (11) | |
H4_6 | 0.3711 | 1.3969 | 0.0322 | 0.016* | |
O4_6 | 0.4673 (2) | 1.2663 (3) | 0.05196 (16) | 0.0135 (7) | |
C5_6 | 0.3428 (3) | 1.3045 (5) | 0.1163 (2) | 0.0153 (11) | |
H5_6 | 0.3566 | 1.2147 | 0.1360 | 0.018* | |
O5_6 | 0.2508 (2) | 1.3211 (4) | 0.11482 (16) | 0.0156 (8) | |
C6_6 | 0.3773 (3) | 1.4190 (5) | 0.1577 (2) | 0.0179 (11) | |
H6A_6 | 0.3536 | 1.4073 | 0.1997 | 0.021* | |
H6B_6 | 0.4408 | 1.4113 | 0.1605 | 0.021* | |
O6_6 | 0.3554 (2) | 1.5515 (4) | 0.13570 (17) | 0.0176 (8) | |
H6O_6 | 0.3025 | 1.5543 | 0.1274 | 0.026* | |
C1_7 | 0.1158 (3) | 0.7908 (5) | 0.2177 (2) | 0.0142 (11) | |
H1_7 | 0.0694 | 0.7317 | 0.2354 | 0.017* | |
C2_7 | 0.1246 (3) | 0.7604 (5) | 0.1495 (2) | 0.0140 (11) | |
H2_7 | 0.0667 | 0.7698 | 0.1294 | 0.017* | |
O2_7 | 0.1550 (2) | 0.6237 (4) | 0.14060 (16) | 0.0159 (8) | |
H2O_7 | 0.1152 | 0.5758 | 0.1256 | 0.024* | |
C3_7 | 0.1872 (3) | 0.8587 (5) | 0.1186 (2) | 0.0139 (10) | |
H3_7 | 0.2471 | 0.8399 | 0.1335 | 0.017* | |
O3_7 | 0.1842 (3) | 0.8447 (4) | 0.05312 (16) | 0.0232 (9) | |
H3O_7 | 0.2166 | 0.7804 | 0.0423 | 0.035* | |
C4_7 | 0.1630 (3) | 1.0041 (5) | 0.1341 (2) | 0.0132 (11) | |
H4_7 | 0.1066 | 1.0280 | 0.1144 | 0.016* | |
O4_7 | 0.2312 (2) | 1.0884 (4) | 0.10891 (16) | 0.0152 (8) | |
C5_7 | 0.1574 (3) | 1.0235 (5) | 0.2036 (2) | 0.0131 (11) | |
H5_7 | 0.2148 | 1.0018 | 0.2224 | 0.016* | |
O5_7 | 0.0942 (2) | 0.9302 (4) | 0.22759 (16) | 0.0144 (8) | |
C6_7 | 0.1312 (3) | 1.1656 (5) | 0.2227 (2) | 0.0152 (11) | |
H6A_7 | 0.1221 | 1.1674 | 0.2679 | 0.018* | |
H6B_7 | 0.1785 | 1.2299 | 0.2130 | 0.018* | |
O6_7 | 0.0539 (2) | 1.2099 (4) | 0.19229 (16) | 0.0167 (8) | |
H6O_7 | 0.0121 | 1.2041 | 0.2168 | 0.025* | |
O1_8 | 0.6031 (3) | 1.1332 (5) | 0.2611 (2) | 0.0385 (12) | |
C4_8 | 0.5954 (5) | 0.9125 (9) | 0.1786 (4) | 0.051 (2) | |
H4A_8 | 0.6324 | 0.9923 | 0.1720 | 0.076* | |
H4B_8 | 0.5615 | 0.8946 | 0.1413 | 0.076* | |
H4C_8 | 0.6314 | 0.8328 | 0.1880 | 0.076* | |
C2_8 | 0.5478 (8) | 1.0468 (13) | 0.2646 (6) | 0.028 (3)* | 0.56 (2) |
H2_8 | 0.5062 | 1.0577 | 0.2963 | 0.033* | 0.56 (2) |
N3_8 | 0.5391 (6) | 0.9380 (11) | 0.2285 (5) | 0.023 (3)* | 0.56 (2) |
C5_8 | 0.4737 (10) | 0.8356 (18) | 0.2385 (8) | 0.060 (5)* | 0.56 (2) |
H5A_8 | 0.4581 | 0.8337 | 0.2823 | 0.090* | 0.56 (2) |
H5B_8 | 0.4960 | 0.7460 | 0.2263 | 0.090* | 0.56 (2) |
H5C_8 | 0.4225 | 0.8575 | 0.2138 | 0.090* | 0.56 (2) |
C2'_8 | 0.5341 (10) | 1.0773 (17) | 0.2507 (8) | 0.031 (4)* | 0.44 (2) |
H2'_8 | 0.4849 | 1.1108 | 0.2720 | 0.037* | 0.44 (2) |
N3'_8 | 0.5223 (9) | 0.9732 (16) | 0.2120 (7) | 0.035 (4)* | 0.44 (2) |
C5'_8 | 0.4385 (13) | 0.909 (3) | 0.2036 (12) | 0.078 (8)* | 0.44 (2) |
H5A'_8 | 0.4055 | 0.9156 | 0.2420 | 0.117* | 0.44 (2) |
H5B'_8 | 0.4463 | 0.8131 | 0.1925 | 0.117* | 0.44 (2) |
H5C'_8 | 0.4071 | 0.9562 | 0.1705 | 0.117* | 0.44 (2) |
O1_9 | 1.0180 (2) | 1.4288 (4) | 0.31150 (18) | 0.0203 (8) | |
H1A_9 | 1.067 (2) | 1.441 (7) | 0.296 (3) | 0.030* | |
H1B_9 | 0.977 (3) | 1.481 (6) | 0.300 (3) | 0.030* | |
O2_9 | 0.8830 (3) | 0.5869 (4) | 0.15551 (18) | 0.0208 (8) | |
H2A_9 | 0.912 (3) | 0.515 (4) | 0.147 (3) | 0.031* | |
H2B_9 | 0.831 (2) | 0.575 (6) | 0.141 (3) | 0.031* | |
O3_9 | 0.2792 (3) | 1.1962 (5) | 0.4501 (2) | 0.0329 (10) | |
H3A_9 | 0.291 (4) | 1.269 (5) | 0.474 (3) | 0.049* | |
H3B_9 | 0.230 (3) | 1.164 (7) | 0.467 (3) | 0.049* | |
O4_9 | 0.5556 (3) | 0.5938 (5) | 0.5934 (2) | 0.0348 (11) | |
H4A_9 | 0.566 (4) | 0.663 (5) | 0.616 (3) | 0.052* | |
H4B_9 | 0.600 (3) | 0.547 (7) | 0.584 (4) | 0.052* | |
O5_9 | −0.0046 (3) | 1.0618 (5) | 0.3978 (2) | 0.0355 (11) | |
H5A_9 | −0.011 (5) | 1.120 (6) | 0.367 (3) | 0.053* | |
H5B_9 | 0.047 (3) | 1.029 (8) | 0.393 (3) | 0.053* | |
O6_9 | 0.0246 (3) | 1.4399 (4) | 0.1227 (2) | 0.0310 (10) | |
H6A_9 | 0.033 (5) | 1.364 (5) | 0.143 (3) | 0.047* | |
H6B_9 | 0.010 (5) | 1.422 (7) | 0.0842 (16) | 0.047* | |
O7_9 | 0.1080 (7) | 0.7763 (11) | 0.5117 (5) | 0.044 (3) | 0.5 |
H7A_9 | 0.085 (9) | 0.854 (7) | 0.522 (8) | 0.066* | 0.5 |
H7B_9 | 0.070 (7) | 0.714 (10) | 0.518 (8) | 0.066* | 0.5 |
O8_9 | 0.7410 (8) | 1.2340 (13) | 0.4380 (5) | 0.042 (3) | 0.6 |
H8B_9 | 0.719 (7) | 1.284 (12) | 0.409 (5) | 0.062* | 0.6 |
O8'_9 | 0.7479 (14) | 1.241 (2) | 0.4696 (8) | 0.059 (6) | 0.4 |
H8B'_9 | 0.801 (3) | 1.217 (18) | 0.462 (12) | 0.088* | 0.4 |
H8A_9 | 0.708 (5) | 1.179 (7) | 0.457 (3) | 0.088* | |
O9_9 | 0.8819 (5) | 0.9360 (10) | 0.4827 (4) | 0.0447 (18)* | 0.7 |
H9B_9 | 0.873 (8) | 0.850 (4) | 0.476 (5) | 0.067* | 0.7 |
O9'_9 | 0.8699 (11) | 1.009 (2) | 0.4848 (8) | 0.037 (4)* | 0.3 |
H9B'_9 | 0.848 (13) | 1.086 (14) | 0.470 (7) | 0.055* | 0.3 |
H9A_9 | 0.906 (4) | 0.984 (5) | 0.455 (2) | 0.055* | |
O10_9 | 0.9989 (5) | 1.1793 (8) | −0.0147 (4) | 0.0252 (18) | 0.5 |
O10'_9 | 1.0147 (5) | 0.9705 (9) | −0.0094 (4) | 0.0234 (18) | 0.5 |
O10"_9 | 0.9979 (5) | 0.8178 (9) | −0.0003 (4) | 0.0254 (18) | 0.5 |
O11_9 | 0.1385 (9) | 0.9218 (15) | 0.5656 (6) | 0.055 (4)* | 0.4 |
O11'_9 | 0.1326 (15) | 1.067 (3) | 0.5122 (10) | 0.071 (6)* | 0.3 |
O11"_9 | 0.1134 (5) | 1.1523 (10) | 0.4931 (4) | 0.059 (2)* | 0.7 |
O12_9 | 0.0310 (11) | 0.3404 (19) | 0.4324 (8) | 0.044 (4) | 0.3 |
O12'_9 | −0.0092 (8) | 0.4781 (16) | 0.4368 (5) | 0.067 (4) | 0.5 |
O12"_9 | 0.0350 (9) | 0.5893 (16) | 0.4268 (6) | 0.030 (3) | 0.3 |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1_1 | 0.014 (3) | 0.021 (3) | 0.017 (3) | −0.001 (2) | 0.001 (2) | 0.004 (2) |
C2_1 | 0.018 (3) | 0.017 (3) | 0.016 (3) | 0.002 (2) | 0.000 (2) | 0.002 (2) |
O2_1 | 0.023 (2) | 0.0126 (19) | 0.027 (2) | 0.0017 (16) | −0.0031 (16) | 0.0056 (16) |
C3_1 | 0.012 (3) | 0.016 (3) | 0.020 (3) | 0.000 (2) | 0.002 (2) | 0.001 (2) |
O3_1 | 0.025 (2) | 0.0116 (19) | 0.0167 (19) | −0.0027 (16) | −0.0036 (15) | 0.0007 (15) |
C4_1 | 0.015 (3) | 0.019 (3) | 0.014 (3) | 0.000 (2) | 0.000 (2) | 0.002 (2) |
O4_1 | 0.0118 (18) | 0.0140 (18) | 0.0185 (19) | −0.0017 (15) | 0.0003 (14) | 0.0005 (15) |
C5_1 | 0.022 (3) | 0.017 (3) | 0.019 (3) | 0.000 (2) | −0.004 (2) | −0.001 (2) |
O5_1 | 0.025 (2) | 0.022 (2) | 0.0154 (19) | 0.0081 (17) | −0.0031 (15) | −0.0021 (16) |
C6_1 | 0.052 (4) | 0.028 (4) | 0.028 (3) | 0.016 (3) | −0.013 (3) | −0.010 (3) |
O6_1 | 0.043 (3) | 0.063 (4) | 0.026 (3) | 0.029 (3) | 0.005 (2) | −0.005 (3) |
C1_2 | 0.016 (3) | 0.021 (3) | 0.016 (3) | 0.002 (2) | 0.003 (2) | 0.005 (2) |
C2_2 | 0.014 (3) | 0.015 (3) | 0.021 (3) | 0.000 (2) | 0.005 (2) | 0.003 (2) |
O2_2 | 0.019 (2) | 0.016 (2) | 0.036 (2) | 0.0009 (17) | 0.0059 (17) | −0.0082 (18) |
C3_2 | 0.019 (3) | 0.012 (3) | 0.018 (3) | −0.001 (2) | −0.001 (2) | 0.003 (2) |
O3_2 | 0.0175 (19) | 0.019 (2) | 0.027 (2) | 0.0002 (16) | −0.0012 (16) | −0.0058 (17) |
C4_2 | 0.014 (3) | 0.014 (3) | 0.018 (3) | 0.000 (2) | 0.001 (2) | 0.002 (2) |
O4_2 | 0.0147 (18) | 0.021 (2) | 0.0174 (18) | −0.0004 (16) | 0.0015 (14) | 0.0036 (16) |
C5_2 | 0.016 (3) | 0.021 (3) | 0.018 (3) | 0.001 (2) | 0.005 (2) | −0.003 (2) |
O5_2 | 0.0134 (18) | 0.025 (2) | 0.0160 (18) | 0.0000 (16) | 0.0026 (14) | −0.0015 (16) |
C6_2 | 0.016 (3) | 0.025 (3) | 0.021 (3) | −0.004 (2) | 0.006 (2) | −0.007 (2) |
O6_2 | 0.027 (2) | 0.032 (2) | 0.021 (2) | −0.0064 (19) | 0.0076 (17) | −0.0066 (18) |
C1_3 | 0.016 (3) | 0.018 (3) | 0.013 (3) | −0.001 (2) | −0.003 (2) | −0.001 (2) |
C2_3 | 0.014 (3) | 0.016 (3) | 0.015 (3) | 0.000 (2) | 0.001 (2) | −0.001 (2) |
O2_3 | 0.0153 (18) | 0.019 (2) | 0.0154 (18) | 0.0041 (15) | 0.0019 (14) | −0.0009 (15) |
C3_3 | 0.019 (3) | 0.012 (3) | 0.019 (3) | −0.004 (2) | 0.002 (2) | −0.001 (2) |
O3_3 | 0.0161 (19) | 0.0101 (18) | 0.032 (2) | −0.0007 (16) | 0.0056 (16) | 0.0023 (17) |
C4_3 | 0.012 (2) | 0.017 (3) | 0.015 (2) | −0.004 (2) | 0.0032 (19) | 0.001 (2) |
O4_3 | 0.0135 (17) | 0.0156 (19) | 0.0156 (18) | −0.0003 (15) | 0.0007 (14) | 0.0013 (15) |
C5_3 | 0.022 (3) | 0.014 (3) | 0.019 (3) | 0.000 (2) | 0.003 (2) | −0.001 (2) |
O5_3 | 0.022 (2) | 0.0133 (19) | 0.0129 (18) | −0.0046 (15) | 0.0029 (15) | −0.0037 (14) |
C6_3 | 0.027 (3) | 0.019 (3) | 0.031 (3) | 0.004 (3) | 0.009 (3) | −0.003 (3) |
O6_3 | 0.038 (3) | 0.025 (2) | 0.024 (2) | −0.0039 (19) | 0.0104 (18) | −0.0093 (18) |
C1_4 | 0.012 (2) | 0.011 (2) | 0.014 (2) | 0.000 (2) | −0.0005 (19) | 0.002 (2) |
C2_4 | 0.013 (3) | 0.020 (3) | 0.013 (2) | 0.002 (2) | 0.002 (2) | 0.001 (2) |
O2_4 | 0.0142 (18) | 0.023 (2) | 0.0156 (18) | 0.0048 (16) | 0.0004 (14) | 0.0012 (16) |
C3_4 | 0.012 (2) | 0.014 (3) | 0.017 (3) | 0.003 (2) | 0.002 (2) | −0.002 (2) |
O3_4 | 0.0193 (19) | 0.0120 (19) | 0.0193 (19) | 0.0071 (15) | 0.0021 (15) | −0.0005 (15) |
C4_4 | 0.015 (3) | 0.012 (2) | 0.014 (3) | −0.001 (2) | −0.002 (2) | 0.003 (2) |
O4_4 | 0.0161 (18) | 0.0087 (17) | 0.0132 (18) | −0.0024 (14) | −0.0010 (14) | −0.0007 (14) |
C5_4 | 0.015 (3) | 0.010 (2) | 0.018 (3) | 0.000 (2) | 0.000 (2) | 0.005 (2) |
O5_4 | 0.0152 (18) | 0.0101 (18) | 0.0158 (18) | −0.0009 (14) | −0.0024 (14) | 0.0013 (14) |
C6_4 | 0.016 (3) | 0.013 (3) | 0.025 (3) | 0.001 (2) | 0.005 (2) | −0.004 (2) |
O6_4 | 0.0171 (18) | 0.0141 (19) | 0.0204 (19) | −0.0016 (15) | −0.0023 (15) | −0.0031 (16) |
C1_5 | 0.015 (3) | 0.013 (3) | 0.016 (3) | 0.001 (2) | 0.000 (2) | −0.001 (2) |
C2_5 | 0.015 (3) | 0.016 (3) | 0.017 (3) | 0.001 (2) | −0.001 (2) | 0.002 (2) |
O2_5 | 0.0128 (18) | 0.024 (2) | 0.0193 (19) | 0.0033 (16) | −0.0029 (14) | −0.0072 (17) |
C3_5 | 0.012 (2) | 0.012 (3) | 0.018 (3) | −0.002 (2) | 0.0036 (19) | −0.003 (2) |
O3_5 | 0.0137 (18) | 0.0192 (19) | 0.0150 (18) | 0.0055 (16) | 0.0011 (14) | −0.0012 (15) |
C4_5 | 0.015 (3) | 0.012 (3) | 0.014 (3) | 0.000 (2) | 0.000 (2) | 0.002 (2) |
O4_5 | 0.0118 (17) | 0.0114 (18) | 0.0166 (18) | −0.0003 (14) | −0.0009 (13) | 0.0037 (14) |
C5_5 | 0.012 (2) | 0.015 (3) | 0.017 (3) | 0.001 (2) | 0.003 (2) | 0.001 (2) |
O5_5 | 0.0125 (17) | 0.0091 (17) | 0.0173 (18) | 0.0013 (14) | −0.0031 (14) | −0.0005 (14) |
C6_5 | 0.015 (3) | 0.017 (3) | 0.015 (3) | 0.001 (2) | 0.002 (2) | 0.001 (2) |
O6_5 | 0.024 (2) | 0.015 (2) | 0.019 (2) | −0.0014 (16) | −0.0070 (16) | 0.0001 (16) |
C1_6 | 0.014 (2) | 0.012 (3) | 0.018 (3) | −0.001 (2) | 0.001 (2) | −0.001 (2) |
C2_6 | 0.015 (3) | 0.013 (3) | 0.017 (3) | 0.001 (2) | 0.002 (2) | 0.001 (2) |
O2_6 | 0.020 (2) | 0.022 (2) | 0.0201 (19) | −0.0085 (17) | 0.0025 (15) | −0.0040 (16) |
C3_6 | 0.016 (3) | 0.009 (2) | 0.012 (2) | −0.003 (2) | 0.0006 (19) | 0.002 (2) |
O3_6 | 0.0138 (18) | 0.020 (2) | 0.0140 (18) | −0.0025 (15) | 0.0031 (14) | 0.0023 (15) |
C4_6 | 0.012 (2) | 0.010 (3) | 0.019 (3) | 0.000 (2) | 0.001 (2) | 0.001 (2) |
O4_6 | 0.0123 (18) | 0.0099 (17) | 0.0184 (18) | 0.0015 (14) | −0.0007 (14) | 0.0023 (15) |
C5_6 | 0.014 (3) | 0.016 (3) | 0.016 (3) | 0.000 (2) | −0.003 (2) | 0.003 (2) |
O5_6 | 0.0136 (18) | 0.0136 (19) | 0.0196 (19) | 0.0013 (15) | 0.0011 (14) | −0.0017 (15) |
C6_6 | 0.020 (3) | 0.015 (3) | 0.018 (3) | 0.003 (2) | 0.003 (2) | 0.001 (2) |
O6_6 | 0.0145 (19) | 0.0132 (19) | 0.025 (2) | −0.0045 (15) | 0.0007 (15) | 0.0023 (16) |
C1_7 | 0.014 (3) | 0.011 (3) | 0.017 (3) | 0.000 (2) | 0.000 (2) | 0.003 (2) |
C2_7 | 0.015 (3) | 0.011 (2) | 0.016 (3) | −0.002 (2) | −0.002 (2) | −0.003 (2) |
O2_7 | 0.0193 (19) | 0.0093 (17) | 0.0190 (19) | −0.0014 (15) | −0.0022 (15) | −0.0010 (15) |
C3_7 | 0.016 (3) | 0.015 (3) | 0.011 (2) | 0.000 (2) | 0.004 (2) | 0.002 (2) |
O3_7 | 0.045 (3) | 0.014 (2) | 0.0111 (18) | 0.0013 (18) | 0.0082 (17) | −0.0007 (16) |
C4_7 | 0.011 (2) | 0.010 (3) | 0.019 (3) | −0.003 (2) | 0.002 (2) | 0.000 (2) |
O4_7 | 0.0132 (18) | 0.0103 (18) | 0.0223 (19) | −0.0018 (14) | 0.0052 (15) | 0.0024 (15) |
C5_7 | 0.010 (2) | 0.015 (3) | 0.014 (3) | 0.000 (2) | 0.0005 (19) | 0.003 (2) |
O5_7 | 0.0150 (18) | 0.0100 (17) | 0.0181 (19) | −0.0016 (15) | 0.0039 (15) | 0.0011 (15) |
C6_7 | 0.015 (3) | 0.015 (3) | 0.016 (3) | −0.002 (2) | −0.001 (2) | 0.000 (2) |
O6_7 | 0.0150 (18) | 0.0170 (19) | 0.0180 (19) | 0.0013 (16) | 0.0000 (14) | 0.0024 (16) |
O1_8 | 0.031 (2) | 0.037 (3) | 0.048 (3) | −0.006 (2) | 0.009 (2) | −0.024 (2) |
C4_8 | 0.044 (4) | 0.055 (5) | 0.053 (5) | −0.010 (4) | 0.007 (4) | −0.031 (4) |
O1_9 | 0.017 (2) | 0.019 (2) | 0.026 (2) | 0.0029 (17) | −0.0014 (16) | 0.0022 (17) |
O2_9 | 0.019 (2) | 0.016 (2) | 0.027 (2) | 0.0029 (16) | −0.0020 (17) | −0.0035 (17) |
O3_9 | 0.039 (3) | 0.026 (2) | 0.034 (3) | −0.002 (2) | −0.001 (2) | 0.002 (2) |
O4_9 | 0.035 (3) | 0.036 (3) | 0.034 (3) | 0.003 (2) | 0.000 (2) | −0.011 (2) |
O5_9 | 0.032 (3) | 0.041 (3) | 0.034 (3) | 0.011 (2) | −0.003 (2) | 0.003 (2) |
O6_9 | 0.020 (2) | 0.020 (2) | 0.053 (3) | 0.0037 (18) | −0.006 (2) | 0.010 (2) |
O7_9 | 0.055 (7) | 0.044 (6) | 0.033 (5) | 0.024 (5) | −0.012 (5) | 0.004 (5) |
O8_9 | 0.044 (6) | 0.046 (6) | 0.034 (6) | −0.003 (4) | 0.016 (6) | 0.000 (6) |
O8'_9 | 0.065 (12) | 0.073 (12) | 0.038 (10) | −0.010 (9) | 0.018 (10) | −0.015 (11) |
O10_9 | 0.025 (4) | 0.021 (4) | 0.029 (4) | 0.005 (3) | 0.004 (3) | 0.007 (4) |
O10'_9 | 0.015 (4) | 0.036 (5) | 0.019 (4) | −0.004 (4) | 0.002 (3) | −0.001 (4) |
O10"_9 | 0.022 (4) | 0.036 (5) | 0.018 (4) | 0.011 (4) | 0.000 (3) | 0.001 (4) |
O12_9 | 0.039 (9) | 0.049 (11) | 0.042 (9) | −0.006 (8) | −0.002 (7) | −0.007 (8) |
O12'_9 | 0.060 (7) | 0.103 (11) | 0.037 (6) | 0.019 (8) | −0.017 (5) | −0.005 (7) |
O12"_9 | 0.030 (8) | 0.037 (9) | 0.024 (7) | 0.002 (7) | 0.000 (6) | −0.004 (7) |
C1_1—O5_1 | 1.412 (6) | O2_5—H2O_5 | 0.8400 |
C1_1—O4_2 | 1.423 (6) | C3_5—O3_5 | 1.438 (5) |
C1_1—C2_1 | 1.529 (7) | C3_5—C4_5 | 1.514 (7) |
C1_1—H1_1 | 1.0000 | C3_5—H3_5 | 1.0000 |
C2_1—O2_1 | 1.423 (6) | O3_5—H3O_5 | 0.8400 |
C2_1—C3_1 | 1.508 (7) | C4_5—O4_5 | 1.432 (6) |
C2_1—H2_1 | 1.0000 | C4_5—C5_5 | 1.527 (6) |
O2_1—H2O_1 | 0.8400 | C4_5—H4_5 | 1.0000 |
C3_1—O3_1 | 1.428 (6) | C5_5—O5_5 | 1.442 (6) |
C3_1—C4_1 | 1.519 (7) | C5_5—C6_5 | 1.508 (7) |
C3_1—H3_1 | 1.0000 | C5_5—H5_5 | 1.0000 |
O3_1—H3O_1 | 0.8400 | C6_5—O6_5 | 1.420 (6) |
C4_1—O4_1 | 1.430 (6) | C6_5—H6A_5 | 0.9900 |
C4_1—C5_1 | 1.522 (7) | C6_5—H6B_5 | 0.9900 |
C4_1—H4_1 | 1.0000 | O6_5—H6O_5 | 0.8400 |
O4_1—C1_7 | 1.412 (6) | C1_6—O4_7 | 1.403 (6) |
C5_1—O5_1 | 1.438 (6) | C1_6—O5_6 | 1.423 (6) |
C5_1—C6_1 | 1.506 (8) | C1_6—C2_6 | 1.531 (7) |
C5_1—H5_1 | 1.0000 | C1_6—H1_6 | 1.0000 |
C6_1—O6'_1 | 1.426 (11) | C2_6—O2_6 | 1.417 (6) |
C6_1—O6_1 | 1.434 (9) | C2_6—C3_6 | 1.525 (6) |
C6_1—H6A_1 | 0.9900 | C2_6—H2_6 | 1.0000 |
C6_1—H6B_1 | 0.9900 | O2_6—H2O_6 | 0.8400 |
C6_1—H6A'_1 | 0.9900 | C3_6—O3_6 | 1.429 (5) |
C6_1—H6B'_1 | 0.9900 | C3_6—C4_6 | 1.523 (7) |
O6_1—H6O_1 | 0.8400 | C3_6—H3_6 | 1.0000 |
O6'_1—H6O'_1 | 0.8400 | O3_6—H3O_6 | 0.8400 |
C1_2—O4_3 | 1.407 (6) | C4_6—O4_6 | 1.438 (6) |
C1_2—O5_2 | 1.416 (6) | C4_6—C5_6 | 1.520 (7) |
C1_2—C2_2 | 1.528 (7) | C4_6—H4_6 | 1.0000 |
C1_2—H1_2 | 1.0000 | C5_6—O5_6 | 1.436 (6) |
C2_2—O2_2 | 1.422 (6) | C5_6—C6_6 | 1.531 (7) |
C2_2—C3_2 | 1.513 (7) | C5_6—H5_6 | 1.0000 |
C2_2—H2_2 | 1.0000 | C6_6—O6_6 | 1.423 (6) |
O2_2—H2O_2 | 0.8400 | C6_6—H6A_6 | 0.9900 |
C3_2—O3_2 | 1.433 (6) | C6_6—H6B_6 | 0.9900 |
C3_2—C4_2 | 1.513 (7) | O6_6—H6O_6 | 0.8400 |
C3_2—H3_2 | 1.0000 | C1_7—O5_7 | 1.422 (6) |
O3_2—H3O_2 | 0.8400 | C1_7—C2_7 | 1.517 (7) |
C4_2—O4_2 | 1.429 (6) | C1_7—H1_7 | 1.0000 |
C4_2—C5_2 | 1.522 (7) | C2_7—O2_7 | 1.432 (6) |
C4_2—H4_2 | 1.0000 | C2_7—C3_7 | 1.523 (7) |
C5_2—O5_2 | 1.445 (6) | C2_7—H2_7 | 1.0000 |
C5_2—C6_2 | 1.509 (7) | O2_7—H2O_7 | 0.8400 |
C5_2—H5_2 | 1.0000 | C3_7—O3_7 | 1.427 (6) |
C6_2—O6_2 | 1.426 (7) | C3_7—C4_7 | 1.510 (7) |
C6_2—H6A_2 | 0.9900 | C3_7—H3_7 | 1.0000 |
C6_2—H6B_2 | 0.9900 | O3_7—H3O_7 | 0.8400 |
O6_2—H6O_2 | 0.8400 | C4_7—O4_7 | 1.449 (6) |
C1_3—O4_4 | 1.411 (6) | C4_7—C5_7 | 1.522 (7) |
C1_3—O5_3 | 1.421 (6) | C4_7—H4_7 | 1.0000 |
C1_3—C2_3 | 1.526 (7) | C5_7—O5_7 | 1.439 (6) |
C1_3—H1_3 | 1.0000 | C5_7—C6_7 | 1.508 (7) |
C2_3—O2_3 | 1.413 (6) | C5_7—H5_7 | 1.0000 |
C2_3—C3_3 | 1.513 (7) | C6_7—O6_7 | 1.434 (6) |
C2_3—H2_3 | 1.0000 | C6_7—H6A_7 | 0.9900 |
O2_3—H2O_3 | 0.8400 | C6_7—H6B_7 | 0.9900 |
C3_3—O3_3 | 1.422 (6) | O6_7—H6O_7 | 0.8400 |
C3_3—C4_3 | 1.513 (7) | O1_8—C2_8 | 1.207 (12) |
C3_3—H3_3 | 1.0000 | O1_8—C2'_8 | 1.222 (14) |
O3_3—H3O_3 | 0.8400 | C4_8—N3_8 | 1.414 (11) |
C4_3—O4_3 | 1.437 (6) | C4_8—N3'_8 | 1.472 (14) |
C4_3—C5_3 | 1.522 (7) | C4_8—H4A_8 | 0.9800 |
C4_3—H4_3 | 1.0000 | C4_8—H4B_8 | 0.9800 |
C5_3—O5_3 | 1.443 (6) | C4_8—H4C_8 | 0.9800 |
C5_3—C6_3 | 1.520 (7) | C2_8—N3_8 | 1.328 (13) |
C5_3—H5_3 | 1.0000 | C2_8—H2_8 | 0.9500 |
C6_3—O6_3 | 1.430 (7) | N3_8—C5_8 | 1.444 (18) |
C6_3—H6A_3 | 0.9900 | C5_8—H5A_8 | 0.9800 |
C6_3—H6B_3 | 0.9900 | C5_8—H5B_8 | 0.9800 |
O6_3—H6O_3 | 0.8400 | C5_8—H5C_8 | 0.9800 |
C1_4—O5_4 | 1.398 (6) | C2'_8—N3'_8 | 1.333 (16) |
C1_4—O4_5 | 1.419 (6) | C2'_8—H2'_8 | 0.9500 |
C1_4—C2_4 | 1.532 (7) | N3'_8—C5'_8 | 1.453 (19) |
C1_4—H1_4 | 1.0000 | C5'_8—H5A'_8 | 0.9800 |
C2_4—O2_4 | 1.424 (6) | C5'_8—H5B'_8 | 0.9800 |
C2_4—C3_4 | 1.523 (7) | C5'_8—H5C'_8 | 0.9800 |
C2_4—H2_4 | 1.0000 | O1_9—H1A_9 | 0.84 (3) |
O2_4—H2O_4 | 0.8400 | O1_9—H1B_9 | 0.85 (3) |
C3_4—O3_4 | 1.424 (6) | O2_9—H2A_9 | 0.86 (3) |
C3_4—C4_4 | 1.516 (7) | O2_9—H2B_9 | 0.87 (3) |
C3_4—H3_4 | 1.0000 | O3_9—H3A_9 | 0.91 (3) |
O3_4—H3O_4 | 0.8400 | O3_9—H3B_9 | 0.90 (3) |
C4_4—O4_4 | 1.453 (6) | O4_9—H4A_9 | 0.86 (3) |
C4_4—C5_4 | 1.546 (7) | O4_9—H4B_9 | 0.85 (3) |
C4_4—H4_4 | 1.0000 | O5_9—H5A_9 | 0.89 (3) |
C5_4—O5_4 | 1.440 (6) | O5_9—H5B_9 | 0.86 (3) |
C5_4—C6_4 | 1.505 (7) | O6_9—H6A_9 | 0.88 (3) |
C5_4—H5_4 | 1.0000 | O6_9—H6B_9 | 0.88 (3) |
C6_4—O6_4 | 1.448 (6) | O7_9—H7A_9 | 0.87 (3) |
C6_4—H6A_4 | 0.9900 | O7_9—H7B_9 | 0.86 (3) |
C6_4—H6B_4 | 0.9900 | O8_9—H8B_9 | 0.87 (3) |
O6_4—H6O_4 | 0.8400 | O8_9—H8A_9 | 0.84 (3) |
C1_5—O4_6 | 1.399 (6) | O8'_9—H8B'_9 | 0.87 (3) |
C1_5—O5_5 | 1.412 (6) | O8'_9—H8A_9 | 0.91 (3) |
C1_5—C2_5 | 1.527 (7) | O9_9—H9B_9 | 0.86 (3) |
C1_5—H1_5 | 1.0000 | O9_9—H9A_9 | 0.85 (3) |
C2_5—O2_5 | 1.432 (6) | O9'_9—H9B'_9 | 0.88 (3) |
C2_5—C3_5 | 1.517 (7) | O9'_9—H9A_9 | 0.89 (3) |
C2_5—H2_5 | 1.0000 | ||
O5_1—C1_1—O4_2 | 109.7 (4) | C5_4—C6_4—H6B_4 | 109.7 |
O5_1—C1_1—C2_1 | 109.9 (4) | H6A_4—C6_4—H6B_4 | 108.2 |
O4_2—C1_1—C2_1 | 107.0 (4) | C6_4—O6_4—H6O_4 | 109.5 |
O5_1—C1_1—H1_1 | 110.1 | O4_6—C1_5—O5_5 | 111.5 (4) |
O4_2—C1_1—H1_1 | 110.1 | O4_6—C1_5—C2_5 | 109.1 (4) |
C2_1—C1_1—H1_1 | 110.1 | O5_5—C1_5—C2_5 | 110.3 (4) |
O2_1—C2_1—C3_1 | 109.5 (4) | O4_6—C1_5—H1_5 | 108.6 |
O2_1—C2_1—C1_1 | 109.8 (4) | O5_5—C1_5—H1_5 | 108.6 |
C3_1—C2_1—C1_1 | 107.8 (4) | C2_5—C1_5—H1_5 | 108.6 |
O2_1—C2_1—H2_1 | 109.9 | O2_5—C2_5—C3_5 | 112.6 (4) |
C3_1—C2_1—H2_1 | 109.9 | O2_5—C2_5—C1_5 | 107.9 (4) |
C1_1—C2_1—H2_1 | 109.9 | C3_5—C2_5—C1_5 | 110.6 (4) |
C2_1—O2_1—H2O_1 | 109.5 | O2_5—C2_5—H2_5 | 108.5 |
O3_1—C3_1—C2_1 | 109.4 (4) | C3_5—C2_5—H2_5 | 108.5 |
O3_1—C3_1—C4_1 | 110.0 (4) | C1_5—C2_5—H2_5 | 108.5 |
C2_1—C3_1—C4_1 | 110.1 (4) | C2_5—O2_5—H2O_5 | 109.5 |
O3_1—C3_1—H3_1 | 109.1 | O3_5—C3_5—C4_5 | 111.3 (4) |
C2_1—C3_1—H3_1 | 109.1 | O3_5—C3_5—C2_5 | 106.7 (4) |
C4_1—C3_1—H3_1 | 109.1 | C4_5—C3_5—C2_5 | 110.2 (4) |
C3_1—O3_1—H3O_1 | 109.5 | O3_5—C3_5—H3_5 | 109.5 |
O4_1—C4_1—C3_1 | 107.2 (4) | C4_5—C3_5—H3_5 | 109.5 |
O4_1—C4_1—C5_1 | 108.4 (4) | C2_5—C3_5—H3_5 | 109.5 |
C3_1—C4_1—C5_1 | 112.6 (4) | C3_5—O3_5—H3O_5 | 109.5 |
O4_1—C4_1—H4_1 | 109.5 | O4_5—C4_5—C3_5 | 106.6 (4) |
C3_1—C4_1—H4_1 | 109.5 | O4_5—C4_5—C5_5 | 111.1 (4) |
C5_1—C4_1—H4_1 | 109.5 | C3_5—C4_5—C5_5 | 109.4 (4) |
C1_7—O4_1—C4_1 | 116.4 (4) | O4_5—C4_5—H4_5 | 109.9 |
O5_1—C5_1—C6_1 | 106.4 (4) | C3_5—C4_5—H4_5 | 109.9 |
O5_1—C5_1—C4_1 | 110.0 (4) | C5_5—C4_5—H4_5 | 109.9 |
C6_1—C5_1—C4_1 | 112.2 (5) | C1_4—O4_5—C4_5 | 117.8 (4) |
O5_1—C5_1—H5_1 | 109.4 | O5_5—C5_5—C6_5 | 106.0 (4) |
C6_1—C5_1—H5_1 | 109.4 | O5_5—C5_5—C4_5 | 108.1 (4) |
C4_1—C5_1—H5_1 | 109.4 | C6_5—C5_5—C4_5 | 113.7 (4) |
C1_1—O5_1—C5_1 | 114.3 (4) | O5_5—C5_5—H5_5 | 109.6 |
O6'_1—C6_1—C5_1 | 107 (3) | C6_5—C5_5—H5_5 | 109.6 |
O6_1—C6_1—C5_1 | 110.6 (5) | C4_5—C5_5—H5_5 | 109.6 |
O6_1—C6_1—H6A_1 | 109.5 | C1_5—O5_5—C5_5 | 114.8 (4) |
C5_1—C6_1—H6A_1 | 109.5 | O6_5—C6_5—C5_5 | 113.1 (4) |
O6_1—C6_1—H6B_1 | 109.5 | O6_5—C6_5—H6A_5 | 109.0 |
C5_1—C6_1—H6B_1 | 109.5 | C5_5—C6_5—H6A_5 | 109.0 |
H6A_1—C6_1—H6B_1 | 108.1 | O6_5—C6_5—H6B_5 | 109.0 |
O6'_1—C6_1—H6A'_1 | 110.3 | C5_5—C6_5—H6B_5 | 109.0 |
C5_1—C6_1—H6A'_1 | 110.3 | H6A_5—C6_5—H6B_5 | 107.8 |
O6'_1—C6_1—H6B'_1 | 110.3 | C6_5—O6_5—H6O_5 | 109.5 |
C5_1—C6_1—H6B'_1 | 110.3 | O4_7—C1_6—O5_6 | 109.1 (4) |
H6A'_1—C6_1—H6B'_1 | 108.5 | O4_7—C1_6—C2_6 | 107.3 (4) |
C6_1—O6_1—H6O_1 | 109.5 | O5_6—C1_6—C2_6 | 111.3 (4) |
C6_1—O6'_1—H6O'_1 | 109.5 | O4_7—C1_6—H1_6 | 109.7 |
O4_3—C1_2—O5_2 | 110.3 (4) | O5_6—C1_6—H1_6 | 109.7 |
O4_3—C1_2—C2_2 | 109.2 (4) | C2_6—C1_6—H1_6 | 109.7 |
O5_2—C1_2—C2_2 | 110.9 (4) | O2_6—C2_6—C3_6 | 113.1 (4) |
O4_3—C1_2—H1_2 | 108.8 | O2_6—C2_6—C1_6 | 109.0 (4) |
O5_2—C1_2—H1_2 | 108.8 | C3_6—C2_6—C1_6 | 109.5 (4) |
C2_2—C1_2—H1_2 | 108.8 | O2_6—C2_6—H2_6 | 108.4 |
O2_2—C2_2—C3_2 | 112.9 (4) | C3_6—C2_6—H2_6 | 108.4 |
O2_2—C2_2—C1_2 | 107.3 (4) | C1_6—C2_6—H2_6 | 108.4 |
C3_2—C2_2—C1_2 | 110.0 (4) | C2_6—O2_6—H2O_6 | 109.5 |
O2_2—C2_2—H2_2 | 108.8 | O3_6—C3_6—C4_6 | 110.5 (4) |
C3_2—C2_2—H2_2 | 108.8 | O3_6—C3_6—C2_6 | 108.5 (4) |
C1_2—C2_2—H2_2 | 108.8 | C4_6—C3_6—C2_6 | 111.6 (4) |
C2_2—O2_2—H2O_2 | 109.5 | O3_6—C3_6—H3_6 | 108.7 |
O3_2—C3_2—C2_2 | 108.5 (4) | C4_6—C3_6—H3_6 | 108.7 |
O3_2—C3_2—C4_2 | 110.8 (4) | C2_6—C3_6—H3_6 | 108.7 |
C2_2—C3_2—C4_2 | 109.6 (4) | C3_6—O3_6—H3O_6 | 109.5 |
O3_2—C3_2—H3_2 | 109.3 | O4_6—C4_6—C5_6 | 109.3 (4) |
C2_2—C3_2—H3_2 | 109.3 | O4_6—C4_6—C3_6 | 105.8 (4) |
C4_2—C3_2—H3_2 | 109.3 | C5_6—C4_6—C3_6 | 112.0 (4) |
C3_2—O3_2—H3O_2 | 109.5 | O4_6—C4_6—H4_6 | 109.9 |
O4_2—C4_2—C3_2 | 106.6 (4) | C5_6—C4_6—H4_6 | 109.9 |
O4_2—C4_2—C5_2 | 109.1 (4) | C3_6—C4_6—H4_6 | 109.9 |
C3_2—C4_2—C5_2 | 110.8 (4) | C1_5—O4_6—C4_6 | 118.2 (4) |
O4_2—C4_2—H4_2 | 110.1 | O5_6—C5_6—C4_6 | 109.6 (4) |
C3_2—C4_2—H4_2 | 110.1 | O5_6—C5_6—C6_6 | 106.0 (4) |
C5_2—C4_2—H4_2 | 110.1 | C4_6—C5_6—C6_6 | 115.1 (4) |
C1_1—O4_2—C4_2 | 117.5 (4) | O5_6—C5_6—H5_6 | 108.7 |
O5_2—C5_2—C6_2 | 107.2 (4) | C4_6—C5_6—H5_6 | 108.7 |
O5_2—C5_2—C4_2 | 108.0 (4) | C6_6—C5_6—H5_6 | 108.7 |
C6_2—C5_2—C4_2 | 114.4 (4) | C1_6—O5_6—C5_6 | 112.9 (4) |
O5_2—C5_2—H5_2 | 109.0 | O6_6—C6_6—C5_6 | 112.9 (4) |
C6_2—C5_2—H5_2 | 109.0 | O6_6—C6_6—H6A_6 | 109.0 |
C4_2—C5_2—H5_2 | 109.0 | C5_6—C6_6—H6A_6 | 109.0 |
C1_2—O5_2—C5_2 | 112.1 (4) | O6_6—C6_6—H6B_6 | 109.0 |
O6_2—C6_2—C5_2 | 112.4 (5) | C5_6—C6_6—H6B_6 | 109.0 |
O6_2—C6_2—H6A_2 | 109.1 | H6A_6—C6_6—H6B_6 | 107.8 |
C5_2—C6_2—H6A_2 | 109.1 | C6_6—O6_6—H6O_6 | 109.5 |
O6_2—C6_2—H6B_2 | 109.1 | O4_1—C1_7—O5_7 | 109.8 (4) |
C5_2—C6_2—H6B_2 | 109.1 | O4_1—C1_7—C2_7 | 108.7 (4) |
H6A_2—C6_2—H6B_2 | 107.8 | O5_7—C1_7—C2_7 | 110.9 (4) |
C6_2—O6_2—H6O_2 | 109.5 | O4_1—C1_7—H1_7 | 109.1 |
O4_4—C1_3—O5_3 | 112.0 (4) | O5_7—C1_7—H1_7 | 109.1 |
O4_4—C1_3—C2_3 | 108.9 (4) | C2_7—C1_7—H1_7 | 109.1 |
O5_3—C1_3—C2_3 | 108.7 (4) | O2_7—C2_7—C1_7 | 110.2 (4) |
O4_4—C1_3—H1_3 | 109.1 | O2_7—C2_7—C3_7 | 108.8 (4) |
O5_3—C1_3—H1_3 | 109.1 | C1_7—C2_7—C3_7 | 111.3 (4) |
C2_3—C1_3—H1_3 | 109.1 | O2_7—C2_7—H2_7 | 108.8 |
O2_3—C2_3—C3_3 | 113.3 (4) | C1_7—C2_7—H2_7 | 108.8 |
O2_3—C2_3—C1_3 | 110.0 (4) | C3_7—C2_7—H2_7 | 108.8 |
C3_3—C2_3—C1_3 | 109.4 (4) | C2_7—O2_7—H2O_7 | 109.5 |
O2_3—C2_3—H2_3 | 108.0 | O3_7—C3_7—C4_7 | 107.8 (4) |
C3_3—C2_3—H2_3 | 108.0 | O3_7—C3_7—C2_7 | 110.9 (4) |
C1_3—C2_3—H2_3 | 108.0 | C4_7—C3_7—C2_7 | 109.8 (4) |
C2_3—O2_3—H2O_3 | 109.5 | O3_7—C3_7—H3_7 | 109.4 |
O3_3—C3_3—C4_3 | 110.0 (4) | C4_7—C3_7—H3_7 | 109.4 |
O3_3—C3_3—C2_3 | 107.9 (4) | C2_7—C3_7—H3_7 | 109.4 |
C4_3—C3_3—C2_3 | 108.4 (4) | C3_7—O3_7—H3O_7 | 109.5 |
O3_3—C3_3—H3_3 | 110.1 | O4_7—C4_7—C3_7 | 105.7 (4) |
C4_3—C3_3—H3_3 | 110.1 | O4_7—C4_7—C5_7 | 110.2 (4) |
C2_3—C3_3—H3_3 | 110.1 | C3_7—C4_7—C5_7 | 110.7 (4) |
C3_3—O3_3—H3O_3 | 109.5 | O4_7—C4_7—H4_7 | 110.0 |
O4_3—C4_3—C3_3 | 107.9 (4) | C3_7—C4_7—H4_7 | 110.0 |
O4_3—C4_3—C5_3 | 109.6 (4) | C5_7—C4_7—H4_7 | 110.0 |
C3_3—C4_3—C5_3 | 110.3 (4) | C1_6—O4_7—C4_7 | 117.8 (4) |
O4_3—C4_3—H4_3 | 109.7 | O5_7—C5_7—C6_7 | 107.6 (4) |
C3_3—C4_3—H4_3 | 109.7 | O5_7—C5_7—C4_7 | 108.6 (4) |
C5_3—C4_3—H4_3 | 109.7 | C6_7—C5_7—C4_7 | 113.8 (4) |
C1_2—O4_3—C4_3 | 115.2 (4) | O5_7—C5_7—H5_7 | 108.9 |
O5_3—C5_3—C6_3 | 105.8 (4) | C6_7—C5_7—H5_7 | 108.9 |
O5_3—C5_3—C4_3 | 107.9 (4) | C4_7—C5_7—H5_7 | 108.9 |
C6_3—C5_3—C4_3 | 114.0 (4) | C1_7—O5_7—C5_7 | 113.2 (4) |
O5_3—C5_3—H5_3 | 109.7 | O6_7—C6_7—C5_7 | 112.3 (4) |
C6_3—C5_3—H5_3 | 109.7 | O6_7—C6_7—H6A_7 | 109.2 |
C4_3—C5_3—H5_3 | 109.7 | C5_7—C6_7—H6A_7 | 109.2 |
C1_3—O5_3—C5_3 | 115.2 (4) | O6_7—C6_7—H6B_7 | 109.2 |
O6_3—C6_3—C5_3 | 112.5 (5) | C5_7—C6_7—H6B_7 | 109.2 |
O6_3—C6_3—H6A_3 | 109.1 | H6A_7—C6_7—H6B_7 | 107.9 |
C5_3—C6_3—H6A_3 | 109.1 | C6_7—O6_7—H6O_7 | 109.5 |
O6_3—C6_3—H6B_3 | 109.1 | N3_8—C4_8—H4A_8 | 109.5 |
C5_3—C6_3—H6B_3 | 109.1 | N3_8—C4_8—H4B_8 | 109.5 |
H6A_3—C6_3—H6B_3 | 107.8 | H4A_8—C4_8—H4B_8 | 109.5 |
C6_3—O6_3—H6O_3 | 109.5 | N3_8—C4_8—H4C_8 | 109.5 |
O5_4—C1_4—O4_5 | 110.6 (4) | H4A_8—C4_8—H4C_8 | 109.5 |
O5_4—C1_4—C2_4 | 109.3 (4) | H4B_8—C4_8—H4C_8 | 109.5 |
O4_5—C1_4—C2_4 | 108.6 (4) | O1_8—C2_8—N3_8 | 126.6 (11) |
O5_4—C1_4—H1_4 | 109.5 | O1_8—C2_8—H2_8 | 116.7 |
O4_5—C1_4—H1_4 | 109.5 | N3_8—C2_8—H2_8 | 116.7 |
C2_4—C1_4—H1_4 | 109.5 | C2_8—N3_8—C4_8 | 122.1 (9) |
O2_4—C2_4—C3_4 | 110.4 (4) | C2_8—N3_8—C5_8 | 122.6 (11) |
O2_4—C2_4—C1_4 | 109.4 (4) | C4_8—N3_8—C5_8 | 115.3 (10) |
C3_4—C2_4—C1_4 | 110.9 (4) | N3_8—C5_8—H5A_8 | 109.5 |
O2_4—C2_4—H2_4 | 108.7 | N3_8—C5_8—H5B_8 | 109.5 |
C3_4—C2_4—H2_4 | 108.7 | H5A_8—C5_8—H5B_8 | 109.5 |
C1_4—C2_4—H2_4 | 108.7 | N3_8—C5_8—H5C_8 | 109.5 |
C2_4—O2_4—H2O_4 | 109.5 | H5A_8—C5_8—H5C_8 | 109.5 |
O3_4—C3_4—C4_4 | 111.9 (4) | H5B_8—C5_8—H5C_8 | 109.5 |
O3_4—C3_4—C2_4 | 105.5 (4) | O1_8—C2'_8—N3'_8 | 125.3 (14) |
C4_4—C3_4—C2_4 | 109.7 (4) | O1_8—C2'_8—H2'_8 | 117.4 |
O3_4—C3_4—H3_4 | 109.9 | N3'_8—C2'_8—H2'_8 | 117.4 |
C4_4—C3_4—H3_4 | 109.9 | C2'_8—N3'_8—C5'_8 | 122.0 (15) |
C2_4—C3_4—H3_4 | 109.9 | C2'_8—N3'_8—C4_8 | 120.9 (12) |
C3_4—O3_4—H3O_4 | 109.5 | C5'_8—N3'_8—C4_8 | 117.0 (13) |
O4_4—C4_4—C3_4 | 106.1 (4) | N3'_8—C5'_8—H5A'_8 | 109.5 |
O4_4—C4_4—C5_4 | 110.6 (4) | N3'_8—C5'_8—H5B'_8 | 109.5 |
C3_4—C4_4—C5_4 | 112.8 (4) | H5A'_8—C5'_8—H5B'_8 | 109.5 |
O4_4—C4_4—H4_4 | 109.1 | N3'_8—C5'_8—H5C'_8 | 109.5 |
C3_4—C4_4—H4_4 | 109.1 | H5A'_8—C5'_8—H5C'_8 | 109.5 |
C5_4—C4_4—H4_4 | 109.1 | H5B'_8—C5'_8—H5C'_8 | 109.5 |
C1_3—O4_4—C4_4 | 117.0 (4) | H1A_9—O1_9—H1B_9 | 118 (5) |
O5_4—C5_4—C6_4 | 105.1 (4) | H2A_9—O2_9—H2B_9 | 107 (5) |
O5_4—C5_4—C4_4 | 110.1 (4) | H3A_9—O3_9—H3B_9 | 102 (5) |
C6_4—C5_4—C4_4 | 115.1 (4) | H4A_9—O4_9—H4B_9 | 114 (6) |
O5_4—C5_4—H5_4 | 108.8 | H5A_9—O5_9—H5B_9 | 104 (5) |
C6_4—C5_4—H5_4 | 108.8 | H6A_9—O6_9—H6B_9 | 111 (5) |
C4_4—C5_4—H5_4 | 108.8 | H7A_9—O7_9—H7B_9 | 106 (7) |
C1_4—O5_4—C5_4 | 115.0 (4) | H8B_9—O8_9—H8A_9 | 118 (7) |
O6_4—C6_4—C5_4 | 109.8 (4) | H8B'_9—O8'_9—H8A_9 | 113 (8) |
O6_4—C6_4—H6A_4 | 109.7 | H9B_9—O9_9—H9A_9 | 119 (6) |
C5_4—C6_4—H6A_4 | 109.7 | H9B'_9—O9'_9—H9A_9 | 102 (6) |
O6_4—C6_4—H6B_4 | 109.7 | ||
O5_1—C1_1—C2_1—O2_1 | −179.6 (4) | C3_4—C4_4—C5_4—C6_4 | −168.4 (4) |
O4_2—C1_1—C2_1—O2_1 | 61.4 (5) | O4_5—C1_4—O5_4—C5_4 | 57.5 (5) |
O5_1—C1_1—C2_1—C3_1 | 61.2 (5) | C2_4—C1_4—O5_4—C5_4 | −62.0 (5) |
O4_2—C1_1—C2_1—C3_1 | −57.8 (5) | C6_4—C5_4—O5_4—C1_4 | −178.1 (4) |
O2_1—C2_1—C3_1—O3_1 | 63.3 (5) | C4_4—C5_4—O5_4—C1_4 | 57.3 (5) |
C1_1—C2_1—C3_1—O3_1 | −177.2 (4) | O5_4—C5_4—C6_4—O6_4 | −69.7 (5) |
O2_1—C2_1—C3_1—C4_1 | −175.7 (4) | C4_4—C5_4—C6_4—O6_4 | 51.7 (6) |
C1_1—C2_1—C3_1—C4_1 | −56.3 (5) | O4_6—C1_5—C2_5—O2_5 | 53.8 (5) |
O3_1—C3_1—C4_1—O4_1 | −67.8 (5) | O5_5—C1_5—C2_5—O2_5 | 176.7 (4) |
C2_1—C3_1—C4_1—O4_1 | 171.6 (4) | O4_6—C1_5—C2_5—C3_5 | −69.8 (5) |
O3_1—C3_1—C4_1—C5_1 | 173.0 (4) | O5_5—C1_5—C2_5—C3_5 | 53.1 (5) |
C2_1—C3_1—C4_1—C5_1 | 52.4 (6) | O2_5—C2_5—C3_5—O3_5 | 64.9 (5) |
C3_1—C4_1—O4_1—C1_7 | 111.1 (4) | C1_5—C2_5—C3_5—O3_5 | −174.3 (4) |
C5_1—C4_1—O4_1—C1_7 | −127.0 (4) | O2_5—C2_5—C3_5—C4_5 | −174.2 (4) |
O4_1—C4_1—C5_1—O5_1 | −168.3 (4) | C1_5—C2_5—C3_5—C4_5 | −53.3 (5) |
C3_1—C4_1—C5_1—O5_1 | −49.8 (6) | O3_5—C3_5—C4_5—O4_5 | −65.0 (5) |
O4_1—C4_1—C5_1—C6_1 | 73.4 (6) | C2_5—C3_5—C4_5—O4_5 | 176.8 (4) |
C3_1—C4_1—C5_1—C6_1 | −168.1 (5) | O3_5—C3_5—C4_5—C5_5 | 174.8 (4) |
O4_2—C1_1—O5_1—C5_1 | 54.8 (5) | C2_5—C3_5—C4_5—C5_5 | 56.6 (5) |
C2_1—C1_1—O5_1—C5_1 | −62.7 (5) | O5_4—C1_4—O4_5—C4_5 | 115.1 (4) |
C6_1—C5_1—O5_1—C1_1 | 177.7 (5) | C2_4—C1_4—O4_5—C4_5 | −125.0 (4) |
C4_1—C5_1—O5_1—C1_1 | 55.9 (6) | C3_5—C4_5—O4_5—C1_4 | 123.4 (4) |
O5_1—C5_1—C6_1—O6'_1 | 48 (4) | C5_5—C4_5—O4_5—C1_4 | −117.5 (4) |
C4_1—C5_1—C6_1—O6'_1 | 168 (3) | O4_5—C4_5—C5_5—O5_5 | −176.2 (4) |
O5_1—C5_1—C6_1—O6_1 | −65.4 (6) | C3_5—C4_5—C5_5—O5_5 | −58.8 (5) |
C4_1—C5_1—C6_1—O6_1 | 55.0 (7) | O4_5—C4_5—C5_5—C6_5 | 66.4 (5) |
O4_3—C1_2—C2_2—O2_2 | 57.4 (5) | C3_5—C4_5—C5_5—C6_5 | −176.2 (4) |
O5_2—C1_2—C2_2—O2_2 | 179.2 (4) | O4_6—C1_5—O5_5—C5_5 | 62.4 (5) |
O4_3—C1_2—C2_2—C3_2 | −65.8 (5) | C2_5—C1_5—O5_5—C5_5 | −59.1 (5) |
O5_2—C1_2—C2_2—C3_2 | 56.0 (5) | C6_5—C5_5—O5_5—C1_5 | −175.9 (4) |
O2_2—C2_2—C3_2—O3_2 | 66.5 (5) | C4_5—C5_5—O5_5—C1_5 | 61.9 (5) |
C1_2—C2_2—C3_2—O3_2 | −173.6 (4) | O5_5—C5_5—C6_5—O6_5 | −62.4 (5) |
O2_2—C2_2—C3_2—C4_2 | −172.4 (4) | C4_5—C5_5—C6_5—O6_5 | 56.2 (6) |
C1_2—C2_2—C3_2—C4_2 | −52.5 (5) | O4_7—C1_6—C2_6—O2_6 | 60.2 (5) |
O3_2—C3_2—C4_2—O4_2 | −66.4 (5) | O5_6—C1_6—C2_6—O2_6 | 179.5 (4) |
C2_2—C3_2—C4_2—O4_2 | 173.9 (4) | O4_7—C1_6—C2_6—C3_6 | −64.0 (5) |
O3_2—C3_2—C4_2—C5_2 | 175.0 (4) | O5_6—C1_6—C2_6—C3_6 | 55.3 (5) |
C2_2—C3_2—C4_2—C5_2 | 55.3 (5) | O2_6—C2_6—C3_6—O3_6 | 66.6 (5) |
O5_1—C1_1—O4_2—C4_2 | 118.9 (5) | C1_6—C2_6—C3_6—O3_6 | −171.6 (4) |
C2_1—C1_1—O4_2—C4_2 | −121.9 (4) | O2_6—C2_6—C3_6—C4_6 | −171.4 (4) |
C3_2—C4_2—O4_2—C1_1 | 131.7 (4) | C1_6—C2_6—C3_6—C4_6 | −49.6 (5) |
C5_2—C4_2—O4_2—C1_1 | −108.6 (5) | O3_6—C3_6—C4_6—O4_6 | −69.8 (5) |
O4_2—C4_2—C5_2—O5_2 | −176.1 (4) | C2_6—C3_6—C4_6—O4_6 | 169.4 (4) |
C3_2—C4_2—C5_2—O5_2 | −59.0 (5) | O3_6—C3_6—C4_6—C5_6 | 171.2 (4) |
O4_2—C4_2—C5_2—C6_2 | 64.7 (6) | C2_6—C3_6—C4_6—C5_6 | 50.3 (6) |
C3_2—C4_2—C5_2—C6_2 | −178.2 (5) | O5_5—C1_5—O4_6—C4_6 | 102.8 (5) |
O4_3—C1_2—O5_2—C5_2 | 58.9 (5) | C2_5—C1_5—O4_6—C4_6 | −135.1 (4) |
C2_2—C1_2—O5_2—C5_2 | −62.2 (5) | C5_6—C4_6—O4_6—C1_5 | −120.6 (5) |
C6_2—C5_2—O5_2—C1_2 | −173.4 (4) | C3_6—C4_6—O4_6—C1_5 | 118.6 (4) |
C4_2—C5_2—O5_2—C1_2 | 62.8 (5) | O4_6—C4_6—C5_6—O5_6 | −171.0 (4) |
O5_2—C5_2—C6_2—O6_2 | −69.5 (5) | C3_6—C4_6—C5_6—O5_6 | −54.0 (5) |
C4_2—C5_2—C6_2—O6_2 | 50.2 (6) | O4_6—C4_6—C5_6—C6_6 | 69.7 (5) |
O4_4—C1_3—C2_3—O2_3 | 61.0 (5) | C3_6—C4_6—C5_6—C6_6 | −173.3 (4) |
O5_3—C1_3—C2_3—O2_3 | −176.8 (4) | O4_7—C1_6—O5_6—C5_6 | 55.7 (5) |
O4_4—C1_3—C2_3—C3_3 | −64.1 (5) | C2_6—C1_6—O5_6—C5_6 | −62.5 (5) |
O5_3—C1_3—C2_3—C3_3 | 58.1 (5) | C4_6—C5_6—O5_6—C1_6 | 60.8 (5) |
O2_3—C2_3—C3_3—O3_3 | 59.4 (5) | C6_6—C5_6—O5_6—C1_6 | −174.5 (4) |
C1_3—C2_3—C3_3—O3_3 | −177.5 (4) | O5_6—C5_6—C6_6—O6_6 | −59.2 (5) |
O2_3—C2_3—C3_3—C4_3 | 178.5 (4) | C4_6—C5_6—C6_6—O6_6 | 62.0 (6) |
C1_3—C2_3—C3_3—C4_3 | −58.3 (5) | C4_1—O4_1—C1_7—O5_7 | 104.0 (4) |
O3_3—C3_3—C4_3—O4_3 | −63.9 (5) | C4_1—O4_1—C1_7—C2_7 | −134.5 (4) |
C2_3—C3_3—C4_3—O4_3 | 178.2 (4) | O4_1—C1_7—C2_7—O2_7 | 53.3 (5) |
O3_3—C3_3—C4_3—C5_3 | 176.4 (4) | O5_7—C1_7—C2_7—O2_7 | 174.1 (4) |
C2_3—C3_3—C4_3—C5_3 | 58.6 (6) | O4_1—C1_7—C2_7—C3_7 | −67.5 (5) |
O5_2—C1_2—O4_3—C4_3 | 99.3 (5) | O5_7—C1_7—C2_7—C3_7 | 53.3 (5) |
C2_2—C1_2—O4_3—C4_3 | −138.6 (4) | O2_7—C2_7—C3_7—O3_7 | 68.2 (5) |
C3_3—C4_3—O4_3—C1_2 | 108.5 (5) | C1_7—C2_7—C3_7—O3_7 | −170.2 (4) |
C5_3—C4_3—O4_3—C1_2 | −131.4 (4) | O2_7—C2_7—C3_7—C4_7 | −172.8 (4) |
O4_3—C4_3—C5_3—O5_3 | −175.8 (4) | C1_7—C2_7—C3_7—C4_7 | −51.2 (6) |
C3_3—C4_3—C5_3—O5_3 | −57.2 (5) | O3_7—C3_7—C4_7—O4_7 | −65.5 (5) |
O4_3—C4_3—C5_3—C6_3 | 67.0 (6) | C2_7—C3_7—C4_7—O4_7 | 173.6 (4) |
C3_3—C4_3—C5_3—C6_3 | −174.4 (5) | O3_7—C3_7—C4_7—C5_7 | 175.2 (4) |
O4_4—C1_3—O5_3—C5_3 | 59.7 (5) | C2_7—C3_7—C4_7—C5_7 | 54.3 (5) |
C2_3—C1_3—O5_3—C5_3 | −60.6 (5) | O5_6—C1_6—O4_7—C4_7 | 120.3 (4) |
C6_3—C5_3—O5_3—C1_3 | −177.7 (4) | C2_6—C1_6—O4_7—C4_7 | −119.0 (4) |
C4_3—C5_3—O5_3—C1_3 | 59.9 (5) | C3_7—C4_7—O4_7—C1_6 | 142.3 (4) |
O5_3—C5_3—C6_3—O6_3 | −65.0 (6) | C5_7—C4_7—O4_7—C1_6 | −98.1 (5) |
C4_3—C5_3—C6_3—O6_3 | 53.4 (6) | O4_7—C4_7—C5_7—O5_7 | −175.2 (4) |
O5_4—C1_4—C2_4—O2_4 | −179.2 (4) | C3_7—C4_7—C5_7—O5_7 | −58.6 (5) |
O4_5—C1_4—C2_4—O2_4 | 60.1 (5) | O4_7—C4_7—C5_7—C6_7 | 64.9 (5) |
O5_4—C1_4—C2_4—C3_4 | 58.8 (5) | C3_7—C4_7—C5_7—C6_7 | −178.5 (4) |
O4_5—C1_4—C2_4—C3_4 | −61.9 (5) | O4_1—C1_7—O5_7—C5_7 | 60.4 (5) |
O2_4—C2_4—C3_4—O3_4 | 64.7 (5) | C2_7—C1_7—O5_7—C5_7 | −59.8 (5) |
C1_4—C2_4—C3_4—O3_4 | −173.9 (4) | C6_7—C5_7—O5_7—C1_7 | −174.4 (4) |
O2_4—C2_4—C3_4—C4_4 | −174.6 (4) | C4_7—C5_7—O5_7—C1_7 | 62.0 (5) |
C1_4—C2_4—C3_4—C4_4 | −53.2 (5) | O5_7—C5_7—C6_7—O6_7 | −68.4 (5) |
O3_4—C3_4—C4_4—O4_4 | −72.7 (5) | C4_7—C5_7—C6_7—O6_7 | 52.0 (5) |
C2_4—C3_4—C4_4—O4_4 | 170.5 (4) | C2'_8—O1_8—C2_8—N3_8 | 89 (3) |
O3_4—C3_4—C4_4—C5_4 | 166.0 (4) | O1_8—C2_8—N3_8—C4_8 | −2 (2) |
C2_4—C3_4—C4_4—C5_4 | 49.3 (5) | O1_8—C2_8—N3_8—C5_8 | 176.2 (14) |
O5_3—C1_3—O4_4—C4_4 | 101.4 (5) | N3'_8—C4_8—N3_8—C2_8 | −82 (2) |
C2_3—C1_3—O4_4—C4_4 | −138.4 (4) | N3'_8—C4_8—N3_8—C5_8 | 100 (2) |
C3_4—C4_4—O4_4—C1_3 | 154.7 (4) | C2_8—O1_8—C2'_8—N3'_8 | −79 (3) |
C5_4—C4_4—O4_4—C1_3 | −82.6 (5) | O1_8—C2'_8—N3'_8—C5'_8 | 178.1 (18) |
O4_4—C4_4—C5_4—O5_4 | −168.5 (4) | O1_8—C2'_8—N3'_8—C4_8 | 2 (2) |
C3_4—C4_4—C5_4—O5_4 | −49.8 (5) | N3_8—C4_8—N3'_8—C2'_8 | 80 (2) |
O4_4—C4_4—C5_4—C6_4 | 72.9 (5) | N3_8—C4_8—N3'_8—C5'_8 | −97 (2) |
D—H···A | D—H | H···A | D···A | D—H···A |
O2_1—H2O_1···O3_9i | 0.84 | 1.95 | 2.785 (6) | 174 |
O3_1—H3O_1···O2_7 | 0.84 | 1.98 | 2.816 (5) | 178 |
O6_1—H6O_1···O7_9 | 0.84 | 1.81 | 2.643 (11) | 171 |
O6′_1—H6O′_1···O8′_9ii | 0.84 | 2.10 | 2.92 (6) | 169 |
O2_2—H2O_2···O1_8i | 0.84 | 1.92 | 2.707 (6) | 154 |
O3_2—H3O_2···O2_1 | 0.84 | 2.10 | 2.791 (5) | 139 |
O6_2—H6O_2···O4_9 | 0.84 | 1.95 | 2.733 (6) | 154 |
O2_3—H2O_3···O2_9 | 0.84 | 1.82 | 2.638 (5) | 163 |
O3_3—H3O_3···O2_2 | 0.84 | 2.01 | 2.828 (5) | 164 |
O6_3—H6O_3···O9_9 | 0.84 | 1.93 | 2.743 (9) | 162 |
O6_3—H6O_3···O9′_9 | 0.84 | 1.97 | 2.784 (18) | 163 |
O2_4—H2O_4···O10_9 | 0.84 | 2.03 | 2.711 (9) | 138 |
O2_4—H2O_4···O10′_9 | 0.84 | 1.90 | 2.691 (8) | 156 |
O3_4—H3O_4···O2_9 | 0.84 | 1.90 | 2.723 (5) | 165 |
O6_4—H6O_4···O1_9 | 0.84 | 1.86 | 2.688 (6) | 167 |
O2_5—H2O_5···O6_6iii | 0.84 | 1.94 | 2.776 (5) | 174 |
O3_5—H3O_5···O2_4 | 0.84 | 1.86 | 2.689 (5) | 168 |
O6_5—H6O_5···O3_6iv | 0.84 | 2.01 | 2.835 (5) | 169 |
O2_6—H2O_6···O3_7 | 0.84 | 2.08 | 2.916 (5) | 171 |
O3_6—H3O_6···O2_5 | 0.84 | 2.04 | 2.875 (5) | 174 |
O6_6—H6O_6···O2_7v | 0.84 | 2.40 | 3.188 (5) | 156 |
O2_7—H2O_7···O6_9i | 0.84 | 1.94 | 2.733 (6) | 158 |
O3_7—H3O_7···O3_5iii | 0.84 | 1.90 | 2.743 (5) | 178 |
O6_7—H6O_7···O6_4vi | 0.84 | 1.98 | 2.786 (5) | 162 |
O1_9—H1A_9···O3_1vii | 0.84 (3) | 1.93 (3) | 2.766 (5) | 173 (6) |
O1_9—H1B_9···O2_3v | 0.85 (3) | 1.87 (4) | 2.652 (5) | 151 (6) |
O2_9—H2A_9···O6_9viii | 0.86 (3) | 1.96 (4) | 2.721 (6) | 147 (6) |
O2_9—H2B_9···O6_5i | 0.87 (3) | 1.86 (4) | 2.686 (5) | 157 (6) |
O3_9—H3A_9···O6_3ix | 0.91 (3) | 1.90 (4) | 2.776 (6) | 161 (6) |
O3_9—H3B_9···O11′_9 | 0.90 (3) | 2.04 (4) | 2.93 (2) | 170 (7) |
O3_9—H3B_9···O11"_9 | 0.90 (3) | 1.90 (4) | 2.770 (9) | 162 (7) |
O4_9—H4A_9···O3_2ix | 0.86 (3) | 2.03 (3) | 2.842 (6) | 159 (7) |
O5_9—H5A_9···O6_4vi | 0.89 (3) | 1.84 (4) | 2.685 (6) | 156 (7) |
O5_9—H5B_9···O6_1 | 0.86 (3) | 1.96 (5) | 2.676 (7) | 139 (7) |
O6_9—H6A_9···O6_7 | 0.88 (3) | 1.87 (3) | 2.748 (6) | 176 (7) |
O6_9—H6B_9···O10′_9iv | 0.88 (3) | 1.73 (4) | 2.549 (9) | 153 (7) |
O6_9—H6B_9···O10"_9iv | 0.88 (3) | 2.09 (4) | 2.931 (9) | 159 (7) |
O7_9—H7A_9···O12_9x | 0.87 (3) | 2.05 (13) | 2.552 (19) | 116 (11) |
O7_9—H7A_9···O12′_9x | 0.87 (3) | 1.91 (7) | 2.739 (18) | 159 (14) |
O7_9—H7B_9···O12"_9 | 0.86 (3) | 2.39 (16) | 2.832 (18) | 112 (13) |
O8_9—H8A_9···O6_2ix | 0.85 (7) | 2.10 (8) | 2.819 (13) | 143 (7) |
O8_9—H8B_9···O2_2v | 0.87 (11) | 2.17 (11) | 3.007 (12) | 163 (11) |
O8′_9—H8A_9···O6_2ix | 0.91 (7) | 2.10 (8) | 2.78 (2) | 131 (6) |
O8′_9—H8B′_9···O7_9ix | 0.87 (6) | 1.63 (10) | 2.30 (2) | 131 (16) |
O9_9—H9A_9···O5_9xi | 0.85 (5) | 2.01 (5) | 2.832 (10) | 162 (5) |
O9_9—H9B_9···O11"_9ii | 0.86 (3) | 2.07 (6) | 2.829 (13) | 147 (10) |
O9′_9—H9A_9···O5_9xi | 0.89 (6) | 2.01 (5) | 2.762 (18) | 141 (5) |
O9′_9—H9B′_9···O8_9 | 0.89 (14) | 2.31 (18) | 3.14 (2) | 157 (17) |
Symmetry codes: (i) x, y−1, z; (ii) −x+1, y−1/2, −z+1; (iii) −x+1, y−1/2, −z; (iv) −x+1, y+1/2, −z; (v) x, y+1, z; (vi) x−1, y, z; (vii) x+1, y+1, z; (viii) x+1, y−1, z; (ix) −x+1, y+1/2, −z+1; (x) −x, y+1/2, −z+1; (xi) x+1, y, z. |