Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270110020317/ln3144sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108270110020317/ln3144IIIsup2.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S0108270110020317/ln3144sup3.pdf |
CCDC reference: 786806
Data collection: APEX2 (Bruker, 2007); cell refinement: APEX2 (Bruker, 2007) and SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007) and XPREP (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae et al., 2006); software used to prepare material for publication: PLATON (Spek, 2009).
C8H11N3O3S·0.5H2O | F(000) = 1000 |
Mr = 238.27 | Dx = 1.523 Mg m−3 |
Monoclinic, P21 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2yb | Cell parameters from 1512 reflections |
a = 11.5729 (4) Å | θ = 2.2–27.5° |
b = 11.2385 (4) Å | µ = 0.31 mm−1 |
c = 16.0232 (6) Å | T = 120 K |
β = 94.329 (1)° | Plate, colourless |
V = 2078.06 (13) Å3 | 0.35 × 0.25 × 0.08 mm |
Z = 8 |
Bruker Kappa APEXII CCD area-detector diffractometer | 9309 independent reflections |
Radiation source: fine-focus sealed tube | 8846 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.027 |
ω and φ scans | θmax = 27.5°, θmin = 1.3° |
Absorption correction: multi-scan (SADABS; Bruker, 2001) | h = −14→14 |
Tmin = 0.931, Tmax = 0.975 | k = −14→14 |
28475 measured reflections | l = −20→20 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.028 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.071 | w = 1/[σ2(Fo2) + (0.0415P)2 + 0.2602P] where P = (Fo2 + 2Fc2)/3 |
S = 1.04 | (Δ/σ)max = 0.001 |
9309 reflections | Δρmax = 0.43 e Å−3 |
748 parameters | Δρmin = −0.24 e Å−3 |
3 restraints | Absolute structure: Flack (1983), with 4338 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.00 (3) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
S1A | 0.10264 (4) | 0.99878 (4) | 0.51702 (3) | 0.02383 (10) | |
O1A | −0.18027 (10) | 0.83126 (11) | 0.30053 (7) | 0.0187 (2) | |
O2A | −0.03607 (10) | 0.81794 (12) | 0.53267 (7) | 0.0193 (2) | |
O3A | 0.19455 (12) | 0.76690 (12) | 0.60179 (8) | 0.0232 (3) | |
H3A | 0.232 (2) | 0.723 (3) | 0.6356 (17) | 0.044 (7)* | |
N1A | −0.02189 (12) | 0.79105 (12) | 0.38895 (9) | 0.0150 (3) | |
N2A | −0.04858 (12) | 0.70140 (13) | 0.25447 (9) | 0.0166 (3) | |
N3A | 0.09050 (14) | 0.57422 (14) | 0.21169 (10) | 0.0196 (3) | |
H3A1 | 0.055 (2) | 0.573 (2) | 0.1641 (16) | 0.030 (6)* | |
H3A2 | 0.154 (2) | 0.541 (2) | 0.2211 (13) | 0.020 (5)* | |
C1A | −0.08709 (14) | 0.77570 (15) | 0.31283 (10) | 0.0153 (3) | |
C2A | 0.05402 (14) | 0.64681 (15) | 0.26937 (10) | 0.0156 (3) | |
C3A | 0.12318 (15) | 0.66234 (16) | 0.34615 (11) | 0.0175 (3) | |
H3A3 | 0.1925 (19) | 0.6261 (19) | 0.3538 (13) | 0.018 (5)* | |
C4A | 0.08182 (14) | 0.73352 (15) | 0.40436 (10) | 0.0160 (3) | |
H4A | 0.1192 (16) | 0.7476 (17) | 0.4568 (12) | 0.011 (4)* | |
C5A | −0.07077 (15) | 0.86636 (16) | 0.45351 (10) | 0.0183 (3) | |
H5A | −0.1529 (19) | 0.857 (2) | 0.4432 (13) | 0.022* | |
C6A | −0.03015 (17) | 0.99557 (18) | 0.45002 (12) | 0.0242 (4) | |
H6A1 | −0.082 (2) | 1.046 (2) | 0.4704 (16) | 0.038 (7)* | |
H6A2 | −0.015 (2) | 1.023 (2) | 0.3959 (16) | 0.033 (6)* | |
C7A | 0.03189 (16) | 0.89922 (17) | 0.58589 (11) | 0.0200 (4) | |
H7A | −0.0200 (17) | 0.9431 (18) | 0.6172 (12) | 0.014 (5)* | |
C8A | 0.11294 (16) | 0.82985 (18) | 0.64642 (11) | 0.0212 (4) | |
H8A1 | 0.1476 (19) | 0.886 (2) | 0.6835 (14) | 0.024 (6)* | |
H8A2 | 0.061 (2) | 0.774 (2) | 0.6779 (15) | 0.031 (6)* | |
S1B | 0.38412 (4) | 0.72885 (4) | 0.78680 (3) | 0.02408 (10) | |
O1B | 0.19325 (11) | 0.67658 (11) | 1.02569 (8) | 0.0191 (3) | |
O2B | 0.33542 (10) | 0.51109 (11) | 0.83702 (8) | 0.0204 (3) | |
O3B | 0.29406 (12) | 0.53746 (13) | 0.65782 (8) | 0.0224 (3) | |
H3B | 0.257 (2) | 0.487 (2) | 0.6647 (15) | 0.030 (7)* | |
N1B | 0.18991 (12) | 0.53273 (13) | 0.92645 (9) | 0.0159 (3) | |
N2B | 0.04800 (13) | 0.54011 (13) | 1.02543 (9) | 0.0174 (3) | |
N3B | −0.09715 (14) | 0.40253 (15) | 1.02130 (10) | 0.0222 (3) | |
H3B1 | −0.1188 (19) | 0.437 (2) | 1.0633 (15) | 0.022 (6)* | |
H3B2 | −0.1313 (19) | 0.337 (2) | 1.0040 (14) | 0.026 (6)* | |
C1B | 0.14338 (15) | 0.58613 (15) | 0.99512 (10) | 0.0160 (3) | |
C2B | −0.00193 (15) | 0.44333 (15) | 0.99010 (10) | 0.0165 (3) | |
C3B | 0.04578 (15) | 0.38470 (16) | 0.92072 (11) | 0.0187 (3) | |
H3B3 | 0.0127 (17) | 0.3146 (19) | 0.8969 (12) | 0.015 (5)* | |
C4B | 0.13993 (16) | 0.43262 (16) | 0.89091 (11) | 0.0184 (3) | |
H4B | 0.1738 (18) | 0.3992 (19) | 0.8460 (14) | 0.019 (5)* | |
C5B | 0.29260 (15) | 0.59020 (15) | 0.89509 (10) | 0.0165 (3) | |
H5B | 0.3447 (17) | 0.6025 (18) | 0.9431 (13) | 0.015 (5)* | |
C6B | 0.26319 (18) | 0.70661 (18) | 0.84944 (13) | 0.0241 (4) | |
H6B1 | 0.256 (2) | 0.767 (3) | 0.8847 (17) | 0.042 (7)* | |
H6B2 | 0.192 (2) | 0.6965 (19) | 0.8143 (14) | 0.023 (5)* | |
C7B | 0.41645 (15) | 0.56786 (15) | 0.78702 (11) | 0.0176 (3) | |
H7B | 0.4936 (17) | 0.5593 (17) | 0.8109 (12) | 0.011 (5)* | |
C8B | 0.40431 (15) | 0.51356 (16) | 0.70081 (10) | 0.0171 (3) | |
H8B1 | 0.464 (2) | 0.545 (2) | 0.6667 (14) | 0.025 (5)* | |
H8B2 | 0.4155 (17) | 0.430 (2) | 0.7074 (12) | 0.016 (5)* | |
S1C | 0.92498 (4) | 0.64953 (5) | 0.79447 (3) | 0.02907 (11) | |
O1C | 0.67611 (11) | 0.60436 (11) | 1.03407 (8) | 0.0218 (3) | |
O2C | 0.71321 (10) | 0.61562 (11) | 0.83935 (8) | 0.0216 (3) | |
O3C | 0.65946 (13) | 0.42960 (14) | 0.71609 (9) | 0.0311 (3) | |
H3C | 0.682 (2) | 0.367 (3) | 0.7498 (19) | 0.057 (9)* | |
N1C | 0.68448 (13) | 0.75748 (13) | 0.94189 (9) | 0.0191 (3) | |
N2C | 0.55084 (13) | 0.75620 (13) | 1.04791 (9) | 0.0199 (3) | |
N3C | 0.41698 (14) | 0.90387 (15) | 1.05374 (11) | 0.0228 (3) | |
H3C1 | 0.3903 (19) | 0.860 (2) | 1.0912 (14) | 0.026 (6)* | |
H3C2 | 0.383 (2) | 0.968 (2) | 1.0325 (14) | 0.027 (6)* | |
C1C | 0.63674 (15) | 0.70238 (15) | 1.01073 (10) | 0.0183 (4) | |
C2C | 0.50664 (16) | 0.85927 (16) | 1.01747 (11) | 0.0191 (3) | |
C3C | 0.55421 (16) | 0.91914 (17) | 0.94919 (11) | 0.0205 (4) | |
H3C3 | 0.5253 (18) | 0.992 (2) | 0.9266 (13) | 0.020 (5)* | |
C4C | 0.64158 (16) | 0.86522 (16) | 0.91354 (11) | 0.0203 (4) | |
H4C | 0.681 (2) | 0.899 (2) | 0.8669 (14) | 0.027 (6)* | |
C5C | 0.77192 (15) | 0.69137 (16) | 0.90115 (11) | 0.0200 (4) | |
H5C | 0.8062 (18) | 0.640 (2) | 0.9427 (14) | 0.023 (5)* | |
C6C | 0.85694 (17) | 0.76322 (18) | 0.85408 (13) | 0.0251 (4) | |
H6C1 | 0.910 (2) | 0.798 (2) | 0.8893 (15) | 0.035 (6)* | |
H6C2 | 0.8204 (19) | 0.819 (2) | 0.8144 (14) | 0.028 (6)* | |
C7C | 0.79932 (15) | 0.54894 (17) | 0.80164 (12) | 0.0216 (4) | |
H7C | 0.8256 (17) | 0.484 (2) | 0.8361 (12) | 0.017 (5)* | |
C8C | 0.75462 (18) | 0.50669 (18) | 0.71542 (12) | 0.0263 (4) | |
H8C1 | 0.7348 (19) | 0.570 (2) | 0.6794 (13) | 0.021 (5)* | |
H8C2 | 0.8122 (16) | 0.4414 (16) | 0.6949 (12) | 0.018 (5)* | |
S1D | 0.58590 (4) | 0.82818 (4) | 0.46753 (3) | 0.02604 (11) | |
O1D | 0.69460 (10) | 0.95563 (11) | 0.73429 (7) | 0.0183 (3) | |
O2D | 0.49066 (10) | 0.73334 (11) | 0.59391 (7) | 0.0183 (2) | |
O3D | 0.32097 (12) | 0.59891 (12) | 0.48440 (9) | 0.0251 (3) | |
H3D | 0.317 (2) | 0.594 (3) | 0.539 (2) | 0.051 (8)* | |
N1D | 0.52631 (12) | 0.91979 (13) | 0.65703 (9) | 0.0151 (3) | |
N2D | 0.54373 (13) | 1.08002 (13) | 0.75296 (9) | 0.0170 (3) | |
N3D | 0.39039 (14) | 1.20452 (14) | 0.76809 (10) | 0.0197 (3) | |
H3D1 | 0.423 (2) | 1.223 (2) | 0.8170 (15) | 0.025 (6)* | |
H3D2 | 0.322 (2) | 1.229 (2) | 0.7506 (14) | 0.030 (6)* | |
C1D | 0.59221 (14) | 0.98640 (15) | 0.71644 (10) | 0.0159 (3) | |
C2D | 0.43511 (15) | 1.11399 (16) | 0.72838 (10) | 0.0171 (3) | |
C3D | 0.37021 (15) | 1.05367 (16) | 0.66130 (11) | 0.0180 (3) | |
H3D3 | 0.297 (2) | 1.077 (2) | 0.6427 (14) | 0.025 (6)* | |
C4D | 0.41738 (15) | 0.95566 (16) | 0.62999 (10) | 0.0175 (3) | |
H4D | 0.3789 (17) | 0.9051 (17) | 0.5924 (12) | 0.021 (5)* | |
C5D | 0.57911 (15) | 0.80682 (15) | 0.63029 (10) | 0.0164 (3) | |
H5D | 0.6174 (18) | 0.7733 (19) | 0.6790 (13) | 0.020* | |
C6D | 0.66983 (16) | 0.82753 (18) | 0.56750 (11) | 0.0210 (4) | |
H6D1 | 0.725 (2) | 0.763 (2) | 0.5697 (14) | 0.030 (6)* | |
H6D2 | 0.7126 (18) | 0.902 (2) | 0.5753 (13) | 0.020 (5)* | |
C7D | 0.50145 (16) | 0.70805 (17) | 0.50656 (11) | 0.0194 (3) | |
H7D | 0.5392 (18) | 0.631 (2) | 0.5046 (13) | 0.023* | |
C8D | 0.38183 (17) | 0.70200 (17) | 0.46208 (12) | 0.0228 (4) | |
H8D1 | 0.3382 (18) | 0.771 (2) | 0.4734 (13) | 0.021 (5)* | |
H8D2 | 0.3934 (19) | 0.695 (2) | 0.4010 (15) | 0.026 (6)* | |
O1W | 0.30651 (13) | 0.74973 (12) | 1.17322 (9) | 0.0232 (3) | |
H11W | 0.352 (2) | 0.698 (2) | 1.1904 (16) | 0.036 (7)* | |
H12W | 0.258 (2) | 0.725 (2) | 1.1381 (16) | 0.033 (6)* | |
O2W | 0.80960 (13) | 0.51185 (13) | 1.16824 (9) | 0.0234 (3) | |
H21W | 0.759 (3) | 0.541 (3) | 1.136 (2) | 0.056 (9)* | |
H22W | 0.846 (2) | 0.564 (2) | 1.1899 (16) | 0.033 (7)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
S1A | 0.0265 (2) | 0.0188 (2) | 0.0250 (2) | −0.00173 (18) | −0.00551 (17) | 0.00009 (18) |
O1A | 0.0148 (6) | 0.0213 (6) | 0.0193 (6) | 0.0044 (5) | −0.0023 (4) | −0.0006 (5) |
O2A | 0.0186 (6) | 0.0253 (6) | 0.0138 (5) | −0.0013 (5) | 0.0000 (4) | −0.0010 (5) |
O3A | 0.0237 (7) | 0.0278 (7) | 0.0177 (6) | 0.0082 (5) | −0.0005 (5) | 0.0023 (5) |
N1A | 0.0147 (7) | 0.0170 (7) | 0.0132 (6) | 0.0011 (5) | −0.0004 (5) | −0.0016 (5) |
N2A | 0.0155 (7) | 0.0181 (7) | 0.0159 (7) | 0.0011 (5) | −0.0010 (5) | −0.0007 (5) |
N3A | 0.0162 (8) | 0.0255 (8) | 0.0165 (7) | 0.0057 (6) | −0.0027 (6) | −0.0028 (6) |
C1A | 0.0143 (8) | 0.0169 (8) | 0.0146 (8) | −0.0028 (6) | 0.0002 (6) | 0.0012 (6) |
C2A | 0.0162 (8) | 0.0166 (8) | 0.0141 (8) | −0.0008 (6) | 0.0021 (6) | 0.0008 (6) |
C3A | 0.0145 (8) | 0.0199 (8) | 0.0178 (8) | 0.0034 (7) | −0.0008 (6) | 0.0004 (7) |
C4A | 0.0149 (8) | 0.0172 (8) | 0.0156 (8) | −0.0002 (6) | −0.0017 (6) | 0.0000 (6) |
C5A | 0.0163 (8) | 0.0231 (9) | 0.0153 (8) | 0.0039 (7) | 0.0005 (6) | −0.0020 (6) |
C6A | 0.0286 (10) | 0.0203 (9) | 0.0224 (9) | 0.0077 (8) | −0.0058 (7) | −0.0027 (8) |
C7A | 0.0202 (9) | 0.0237 (9) | 0.0159 (8) | 0.0015 (7) | 0.0006 (7) | −0.0053 (7) |
C8A | 0.0222 (9) | 0.0264 (10) | 0.0147 (8) | 0.0002 (7) | −0.0014 (7) | −0.0010 (7) |
S1B | 0.0299 (2) | 0.0170 (2) | 0.0270 (2) | −0.00575 (18) | 0.01265 (18) | −0.00229 (18) |
O1B | 0.0235 (6) | 0.0172 (6) | 0.0165 (6) | −0.0029 (5) | 0.0009 (5) | −0.0019 (5) |
O2B | 0.0223 (6) | 0.0174 (6) | 0.0227 (6) | −0.0013 (5) | 0.0104 (5) | −0.0002 (5) |
O3B | 0.0206 (7) | 0.0217 (7) | 0.0238 (7) | −0.0051 (6) | −0.0052 (5) | 0.0055 (5) |
N1B | 0.0172 (7) | 0.0173 (7) | 0.0134 (6) | −0.0005 (5) | 0.0031 (5) | 0.0007 (5) |
N2B | 0.0196 (7) | 0.0189 (7) | 0.0139 (7) | 0.0008 (6) | 0.0029 (5) | −0.0001 (6) |
N3B | 0.0236 (8) | 0.0216 (8) | 0.0221 (8) | −0.0034 (6) | 0.0064 (6) | −0.0055 (7) |
C1B | 0.0192 (8) | 0.0163 (8) | 0.0121 (7) | 0.0017 (6) | −0.0010 (6) | 0.0013 (6) |
C2B | 0.0177 (8) | 0.0166 (8) | 0.0150 (8) | 0.0020 (6) | −0.0004 (6) | 0.0024 (6) |
C3B | 0.0202 (9) | 0.0179 (9) | 0.0178 (8) | −0.0019 (7) | 0.0001 (7) | −0.0034 (7) |
C4B | 0.0217 (9) | 0.0191 (9) | 0.0145 (8) | 0.0013 (7) | 0.0015 (7) | −0.0019 (6) |
C5B | 0.0156 (8) | 0.0189 (8) | 0.0152 (8) | −0.0018 (6) | 0.0024 (6) | 0.0010 (6) |
C6B | 0.0258 (10) | 0.0207 (9) | 0.0274 (10) | 0.0028 (7) | 0.0125 (8) | 0.0054 (8) |
C7B | 0.0155 (8) | 0.0183 (9) | 0.0195 (8) | −0.0010 (6) | 0.0033 (6) | 0.0015 (6) |
C8B | 0.0169 (8) | 0.0160 (9) | 0.0184 (8) | 0.0002 (6) | 0.0013 (6) | 0.0012 (6) |
S1C | 0.0221 (2) | 0.0265 (2) | 0.0401 (3) | −0.00417 (19) | 0.01204 (19) | −0.0019 (2) |
O1C | 0.0280 (7) | 0.0174 (6) | 0.0195 (6) | 0.0009 (5) | −0.0015 (5) | 0.0012 (5) |
O2C | 0.0168 (6) | 0.0215 (7) | 0.0269 (7) | −0.0036 (5) | 0.0049 (5) | −0.0058 (5) |
O3C | 0.0295 (8) | 0.0293 (8) | 0.0336 (8) | 0.0003 (6) | −0.0040 (6) | 0.0007 (6) |
N1C | 0.0224 (8) | 0.0187 (8) | 0.0159 (7) | 0.0004 (6) | −0.0008 (6) | 0.0012 (6) |
N2C | 0.0240 (8) | 0.0185 (7) | 0.0168 (7) | −0.0011 (6) | −0.0004 (6) | 0.0009 (6) |
N3C | 0.0260 (8) | 0.0195 (8) | 0.0232 (8) | 0.0042 (7) | 0.0039 (7) | 0.0044 (7) |
C1C | 0.0236 (9) | 0.0168 (8) | 0.0137 (8) | −0.0049 (7) | −0.0042 (6) | −0.0006 (6) |
C2C | 0.0228 (9) | 0.0176 (8) | 0.0162 (8) | −0.0021 (7) | −0.0037 (6) | −0.0018 (6) |
C3C | 0.0262 (10) | 0.0173 (9) | 0.0174 (8) | −0.0001 (7) | −0.0026 (7) | 0.0018 (7) |
C4C | 0.0242 (9) | 0.0203 (9) | 0.0158 (8) | −0.0016 (7) | −0.0027 (7) | 0.0019 (7) |
C5C | 0.0201 (9) | 0.0207 (9) | 0.0186 (9) | 0.0005 (7) | −0.0020 (7) | 0.0008 (7) |
C6C | 0.0217 (9) | 0.0244 (10) | 0.0295 (10) | −0.0055 (8) | 0.0036 (8) | −0.0023 (8) |
C7C | 0.0179 (9) | 0.0188 (8) | 0.0288 (9) | −0.0025 (7) | 0.0053 (7) | 0.0010 (7) |
C8C | 0.0322 (10) | 0.0209 (9) | 0.0255 (9) | 0.0028 (8) | 0.0016 (8) | 0.0008 (8) |
S1D | 0.0290 (2) | 0.0316 (3) | 0.0181 (2) | −0.0064 (2) | 0.00526 (17) | 0.00166 (18) |
O1D | 0.0134 (6) | 0.0225 (6) | 0.0184 (6) | −0.0008 (5) | −0.0021 (5) | 0.0012 (5) |
O2D | 0.0215 (6) | 0.0188 (6) | 0.0151 (6) | −0.0048 (5) | 0.0038 (4) | −0.0012 (5) |
O3D | 0.0287 (7) | 0.0237 (7) | 0.0223 (7) | −0.0045 (6) | −0.0032 (5) | −0.0011 (5) |
N1D | 0.0144 (7) | 0.0159 (7) | 0.0151 (6) | −0.0016 (5) | 0.0021 (5) | 0.0002 (5) |
N2D | 0.0186 (7) | 0.0164 (7) | 0.0158 (7) | −0.0017 (5) | −0.0010 (5) | 0.0003 (5) |
N3D | 0.0196 (8) | 0.0197 (8) | 0.0193 (8) | 0.0012 (6) | −0.0015 (6) | −0.0019 (6) |
C1D | 0.0171 (8) | 0.0176 (8) | 0.0131 (7) | −0.0033 (6) | 0.0016 (6) | 0.0039 (6) |
C2D | 0.0178 (8) | 0.0193 (8) | 0.0141 (8) | −0.0034 (6) | 0.0010 (6) | 0.0033 (6) |
C3D | 0.0144 (8) | 0.0217 (9) | 0.0174 (8) | −0.0012 (7) | −0.0019 (6) | 0.0006 (7) |
C4D | 0.0159 (8) | 0.0210 (8) | 0.0154 (8) | −0.0038 (6) | −0.0006 (6) | −0.0002 (6) |
C5D | 0.0181 (8) | 0.0151 (8) | 0.0158 (8) | −0.0007 (6) | 0.0007 (6) | 0.0011 (6) |
C6D | 0.0189 (9) | 0.0235 (9) | 0.0210 (9) | −0.0007 (8) | 0.0044 (7) | −0.0016 (7) |
C7D | 0.0245 (9) | 0.0185 (9) | 0.0157 (8) | −0.0014 (7) | 0.0041 (6) | −0.0009 (6) |
C8D | 0.0278 (10) | 0.0215 (9) | 0.0186 (9) | −0.0011 (7) | −0.0011 (7) | −0.0008 (7) |
O1W | 0.0258 (7) | 0.0200 (7) | 0.0225 (7) | 0.0033 (6) | −0.0063 (6) | 0.0009 (5) |
O2W | 0.0226 (7) | 0.0250 (7) | 0.0221 (6) | 0.0022 (6) | −0.0016 (5) | −0.0006 (6) |
S1A—C6A | 1.8073 (19) | O2C—C5C | 1.437 (2) |
S1A—C7A | 1.810 (2) | O3C—C8C | 1.402 (3) |
O1A—C1A | 1.249 (2) | O3C—H3C | 0.91 (3) |
O2A—C5A | 1.410 (2) | N1C—C4C | 1.373 (2) |
O2A—C7A | 1.442 (2) | N1C—C1C | 1.413 (2) |
O3A—C8A | 1.416 (2) | N1C—C5C | 1.450 (2) |
O3A—H3A | 0.83 (3) | N2C—C1C | 1.341 (2) |
N1A—C4A | 1.369 (2) | N2C—C2C | 1.343 (2) |
N1A—C1A | 1.396 (2) | N3C—C2C | 1.325 (3) |
N1A—C5A | 1.481 (2) | N3C—H3C1 | 0.85 (2) |
N2A—C2A | 1.342 (2) | N3C—H3C2 | 0.87 (3) |
N2A—C1A | 1.354 (2) | C1C—O1C | 1.239 (2) |
N3A—C2A | 1.325 (2) | C2C—C3C | 1.430 (3) |
N3A—H3A1 | 0.84 (2) | C3C—C4C | 1.343 (3) |
N3A—H3A2 | 0.82 (2) | C3C—H3C3 | 0.95 (2) |
C2A—C3A | 1.427 (2) | C4C—H4C | 0.98 (2) |
C3A—C4A | 1.344 (2) | C5C—C6C | 1.517 (3) |
C3A—H3A3 | 0.90 (2) | C5C—H5C | 0.95 (2) |
C4A—H4A | 0.929 (19) | C6C—H6C1 | 0.89 (3) |
C5A—C6A | 1.529 (3) | C6C—H6C2 | 0.97 (2) |
C5A—H5A | 0.96 (2) | C7C—C8C | 1.514 (3) |
C6A—H6A1 | 0.90 (3) | C7C—H7C | 0.96 (2) |
C6A—H6A2 | 0.95 (3) | C8C—H8C1 | 0.94 (2) |
C7A—C8A | 1.514 (2) | C8C—H8C2 | 1.060 (15) |
C7A—H7A | 0.95 (2) | S1D—C7D | 1.8059 (19) |
C8A—H8A1 | 0.94 (2) | S1D—C6D | 1.8095 (19) |
C8A—H8A2 | 1.02 (2) | O1D—C1D | 1.247 (2) |
S1B—C6B | 1.800 (2) | O2D—C5D | 1.407 (2) |
S1B—C7B | 1.8475 (18) | O2D—C7D | 1.443 (2) |
O1B—C1B | 1.250 (2) | O3D—C8D | 1.416 (2) |
O2B—C5B | 1.404 (2) | O3D—H3D | 0.88 (3) |
O2B—C7B | 1.429 (2) | N1D—C4D | 1.363 (2) |
O3B—C8B | 1.429 (2) | N1D—C1D | 1.392 (2) |
O3B—H3B | 0.73 (3) | N1D—C5D | 1.486 (2) |
N1B—C4B | 1.369 (2) | N2D—C2D | 1.344 (2) |
N1B—C1B | 1.397 (2) | N2D—C1D | 1.347 (2) |
N1B—C5B | 1.474 (2) | N3D—C2D | 1.326 (2) |
N2B—C2B | 1.337 (2) | N3D—H3D1 | 0.87 (2) |
N2B—C1B | 1.343 (2) | N3D—H3D2 | 0.86 (2) |
N3B—C2B | 1.326 (2) | C1D—O1D | 1.247 (2) |
N3B—H3B1 | 0.83 (2) | C2D—C3D | 1.434 (2) |
N3B—H3B2 | 0.87 (3) | C3D—C4D | 1.343 (3) |
C1B—O1B | 1.250 (2) | C3D—H3D3 | 0.92 (2) |
C2B—C3B | 1.438 (2) | C4D—H4D | 0.918 (15) |
C3B—C4B | 1.336 (3) | C5D—O2D | 1.407 (2) |
C3B—H3B3 | 0.94 (2) | C5D—C6D | 1.526 (2) |
C4B—H4B | 0.93 (2) | C5D—H5D | 0.95 (2) |
C5B—C6B | 1.525 (2) | C6D—H6D1 | 0.96 (3) |
C5B—H5B | 0.95 (2) | C6D—H6D2 | 0.97 (2) |
C6B—H6B1 | 0.89 (3) | C7D—O2D | 1.443 (2) |
C6B—H6B2 | 0.97 (2) | C7D—C8D | 1.510 (3) |
C7B—C8B | 1.507 (2) | C7D—H7D | 0.97 (2) |
C7B—H7B | 0.95 (2) | C8D—O3D | 1.416 (2) |
C8B—O3B | 1.429 (2) | C8D—H8D1 | 0.95 (2) |
C8B—H8B1 | 0.98 (2) | C8D—H8D2 | 1.00 (2) |
C8B—H8B2 | 0.95 (2) | O1W—H11W | 0.82 (3) |
S1C—C6C | 1.811 (2) | O1W—H12W | 0.81 (3) |
S1C—C7C | 1.8524 (19) | O2W—H21W | 0.82 (3) |
O1C—C1C | 1.239 (2) | O2W—H22W | 0.79 (3) |
O2C—C7C | 1.418 (2) | ||
C6A—S1A—C7A | 86.93 (9) | C1C—N1C—C5C | 117.01 (14) |
C5A—O2A—C7A | 113.15 (14) | C1C—N2C—C2C | 120.16 (16) |
C8A—O3A—H3A | 108 (2) | C2C—N3C—H3C1 | 115.5 (16) |
C4A—N1A—C1A | 120.52 (14) | C2C—N3C—H3C2 | 119.0 (15) |
C4A—N1A—C5A | 121.30 (13) | H3C1—N3C—H3C2 | 125 (2) |
C1A—N1A—C5A | 118.11 (13) | O1C—C1C—N2C | 122.34 (17) |
C2A—N2A—C1A | 119.48 (14) | O1C—C1C—N2C | 122.34 (17) |
C2A—N3A—H3A1 | 119.0 (17) | O1C—C1C—N1C | 117.95 (17) |
C2A—N3A—H3A2 | 118.2 (15) | O1C—C1C—N1C | 117.95 (17) |
H3A1—N3A—H3A2 | 122 (2) | N2C—C1C—N1C | 119.71 (15) |
O1A—C1A—N2A | 121.65 (14) | N3C—C2C—N2C | 117.15 (17) |
O1A—C1A—N1A | 118.65 (15) | N3C—C2C—C3C | 121.13 (17) |
N2A—C1A—N1A | 119.70 (15) | N2C—C2C—C3C | 121.72 (17) |
N3A—C2A—N2A | 118.78 (15) | C4C—C3C—C2C | 117.32 (17) |
N3A—C2A—C3A | 119.27 (16) | C4C—C3C—H3C3 | 119.0 (13) |
N2A—C2A—C3A | 121.92 (16) | C2C—C3C—H3C3 | 123.7 (13) |
C4A—C3A—C2A | 117.72 (16) | C3C—C4C—N1C | 121.49 (17) |
C4A—C3A—H3A3 | 122.3 (13) | C3C—C4C—H4C | 123.9 (14) |
C2A—C3A—H3A3 | 119.9 (13) | N1C—C4C—H4C | 114.6 (14) |
C3A—C4A—N1A | 120.61 (15) | O2C—C5C—N1C | 107.70 (13) |
C3A—C4A—H4A | 124.3 (12) | O2C—C5C—C6C | 105.27 (15) |
N1A—C4A—H4A | 115.1 (12) | N1C—C5C—C6C | 116.88 (15) |
O2A—C5A—N1A | 108.05 (13) | O2C—C5C—H5C | 105.9 (14) |
O2A—C5A—C6A | 109.38 (14) | N1C—C5C—H5C | 105.5 (14) |
N1A—C5A—C6A | 112.49 (15) | C6C—C5C—H5C | 115.0 (13) |
O2A—C5A—H5A | 109.1 (13) | C5C—C6C—S1C | 102.18 (13) |
N1A—C5A—H5A | 104.2 (13) | C5C—C6C—H6C1 | 111.1 (16) |
C6A—C5A—H5A | 113.4 (14) | S1C—C6C—H6C1 | 109.7 (16) |
C5A—C6A—S1A | 104.31 (12) | C5C—C6C—H6C2 | 113.8 (14) |
C5A—C6A—H6A1 | 111.6 (17) | S1C—C6C—H6C2 | 107.2 (13) |
S1A—C6A—H6A1 | 109.3 (16) | H6C1—C6C—H6C2 | 112 (2) |
C5A—C6A—H6A2 | 114.6 (15) | O2C—C7C—C8C | 110.59 (15) |
S1A—C6A—H6A2 | 109.3 (14) | O2C—C7C—S1C | 106.51 (12) |
H6A1—C6A—H6A2 | 108 (2) | C8C—C7C—S1C | 110.51 (14) |
O2A—C7A—C8A | 109.68 (15) | O2C—C7C—H7C | 111.4 (12) |
O2A—C7A—S1A | 106.42 (11) | C8C—C7C—H7C | 111.0 (12) |
C8A—C7A—S1A | 114.97 (13) | S1C—C7C—H7C | 106.7 (12) |
O2A—C7A—H7A | 107.7 (12) | O3C—C8C—C7C | 113.65 (16) |
C8A—C7A—H7A | 108.3 (12) | O3C—C8C—H8C1 | 108.6 (13) |
S1A—C7A—H7A | 109.5 (12) | C7C—C8C—H8C1 | 112.0 (13) |
O3A—C8A—C7A | 109.77 (14) | O3C—C8C—H8C2 | 95.0 (11) |
O3A—C8A—H8A1 | 112.8 (14) | C7C—C8C—H8C2 | 108.7 (11) |
C7A—C8A—H8A1 | 106.0 (13) | H8C1—C8C—H8C2 | 117.9 (17) |
O3A—C8A—H8A2 | 112.4 (14) | C7D—S1D—C6D | 87.64 (9) |
C7A—C8A—H8A2 | 105.9 (13) | C5D—O2D—C7D | 113.83 (13) |
H8A1—C8A—H8A2 | 109.6 (19) | C8D—O3D—H3D | 111.5 (19) |
C6B—S1B—C7B | 91.65 (9) | C4D—N1D—C1D | 120.27 (15) |
C5B—O2B—C7B | 111.61 (13) | C4D—N1D—C5D | 123.48 (14) |
C8B—O3B—H3B | 107 (2) | C1D—N1D—C5D | 116.14 (13) |
C4B—N1B—C1B | 120.32 (15) | C2D—N2D—C1D | 120.38 (14) |
C4B—N1B—C5B | 122.99 (14) | C2D—N3D—H3D1 | 117.3 (16) |
C1B—N1B—C5B | 116.69 (14) | C2D—N3D—H3D2 | 118.1 (16) |
C2B—N2B—C1B | 120.06 (15) | H3D1—N3D—H3D2 | 123 (2) |
C2B—N3B—H3B1 | 117.1 (16) | O1D—C1D—N2D | 122.48 (15) |
C2B—N3B—H3B2 | 122.8 (15) | O1D—C1D—N2D | 122.48 (15) |
H3B1—N3B—H3B2 | 120 (2) | O1D—C1D—N1D | 118.02 (15) |
O1B—C1B—N2B | 122.63 (16) | O1D—C1D—N1D | 118.02 (15) |
O1B—C1B—N2B | 122.63 (16) | N2D—C1D—N1D | 119.50 (15) |
O1B—C1B—N1B | 117.65 (15) | N3D—C2D—N2D | 117.89 (15) |
O1B—C1B—N1B | 117.65 (15) | N3D—C2D—C3D | 121.40 (16) |
N2B—C1B—N1B | 119.73 (15) | N2D—C2D—C3D | 120.71 (16) |
N3B—C2B—N2B | 117.81 (16) | C4D—C3D—C2D | 117.57 (16) |
N3B—C2B—C3B | 120.78 (16) | C4D—C3D—H3D3 | 120.3 (14) |
N2B—C2B—C3B | 121.41 (16) | C2D—C3D—H3D3 | 122.0 (14) |
C4B—C3B—C2B | 117.58 (16) | C3D—C4D—N1D | 121.07 (15) |
C4B—C3B—H3B3 | 120.6 (12) | C3D—C4D—H4D | 124.2 (14) |
C2B—C3B—H3B3 | 121.9 (12) | N1D—C4D—H4D | 114.6 (13) |
C3B—C4B—N1B | 120.86 (16) | O2D—C5D—N1D | 108.59 (13) |
C3B—C4B—H4B | 121.3 (13) | O2D—C5D—N1D | 108.59 (13) |
N1B—C4B—H4B | 117.8 (14) | O2D—C5D—C6D | 109.37 (14) |
O2B—C5B—N1B | 106.41 (13) | O2D—C5D—C6D | 109.37 (14) |
O2B—C5B—C6B | 107.61 (14) | N1D—C5D—C6D | 112.22 (14) |
N1B—C5B—C6B | 112.52 (14) | O2D—C5D—H5D | 112.9 (13) |
O2B—C5B—H5B | 113.2 (12) | O2D—C5D—H5D | 112.9 (13) |
N1B—C5B—H5B | 105.4 (12) | N1D—C5D—H5D | 106.2 (13) |
C6B—C5B—H5B | 111.6 (13) | C6D—C5D—H5D | 107.6 (13) |
C5B—C6B—S1B | 103.40 (13) | C5D—C6D—S1D | 103.54 (12) |
C5B—C6B—H6B1 | 111.9 (17) | C5D—C6D—H6D1 | 110.4 (14) |
S1B—C6B—H6B1 | 111.3 (17) | S1D—C6D—H6D1 | 110.3 (14) |
C5B—C6B—H6B2 | 109.1 (13) | C5D—C6D—H6D2 | 114.5 (12) |
S1B—C6B—H6B2 | 110.8 (13) | S1D—C6D—H6D2 | 110.1 (12) |
H6B1—C6B—H6B2 | 110 (2) | H6D1—C6D—H6D2 | 107.9 (18) |
O2B—C7B—C8B | 108.26 (14) | O2D—C7D—C8D | 108.87 (15) |
O2B—C7B—S1B | 107.27 (11) | O2D—C7D—C8D | 108.87 (15) |
C8B—C7B—S1B | 112.95 (12) | O2D—C7D—S1D | 106.10 (12) |
O2B—C7B—H7B | 111.5 (12) | O2D—C7D—S1D | 106.10 (12) |
C8B—C7B—H7B | 110.4 (12) | C8D—C7D—S1D | 111.78 (13) |
S1B—C7B—H7B | 106.5 (12) | O2D—C7D—H7D | 106.2 (13) |
O3B—C8B—C7B | 112.57 (14) | O2D—C7D—H7D | 106.2 (13) |
O3B—C8B—C7B | 112.57 (14) | C8D—C7D—H7D | 110.1 (12) |
O3B—C8B—H8B1 | 107.8 (13) | S1D—C7D—H7D | 113.5 (13) |
O3B—C8B—H8B1 | 107.8 (13) | O3D—C8D—C7D | 111.93 (15) |
C7B—C8B—H8B1 | 110.0 (13) | O3D—C8D—C7D | 111.93 (15) |
O3B—C8B—H8B2 | 110.4 (12) | O3D—C8D—H8D1 | 109.9 (13) |
O3B—C8B—H8B2 | 110.4 (12) | O3D—C8D—H8D1 | 109.9 (13) |
C7B—C8B—H8B2 | 107.1 (12) | C7D—C8D—H8D1 | 110.7 (13) |
H8B1—C8B—H8B2 | 108.8 (19) | O3D—C8D—H8D2 | 106.5 (13) |
C6C—S1C—C7C | 91.33 (9) | O3D—C8D—H8D2 | 106.5 (13) |
C7C—O2C—C5C | 107.20 (13) | C7D—C8D—H8D2 | 106.3 (13) |
C8C—O3C—H3C | 107.1 (19) | H8D1—C8D—H8D2 | 111.4 (18) |
C4C—N1C—C1C | 119.45 (15) | H11W—O1W—H12W | 112 (3) |
C4C—N1C—C5C | 123.39 (15) | H21W—O2W—H22W | 108 (3) |
C2A—N2A—C1A—O1A | 177.71 (16) | C4C—N1C—C1C—N2C | −0.5 (2) |
C2A—N2A—C1A—N1A | −2.5 (2) | C5C—N1C—C1C—N2C | −176.19 (15) |
C4A—N1A—C1A—O1A | −178.79 (15) | C1C—N2C—C2C—N3C | 175.73 (16) |
C5A—N1A—C1A—O1A | 4.1 (2) | C1C—N2C—C2C—C3C | −4.6 (3) |
C4A—N1A—C1A—N2A | 1.4 (2) | N3C—C2C—C3C—C4C | −177.03 (17) |
C5A—N1A—C1A—N2A | −175.76 (15) | N2C—C2C—C3C—C4C | 3.3 (3) |
C1A—N2A—C2A—N3A | 179.93 (16) | C2C—C3C—C4C—N1C | −0.6 (3) |
C1A—N2A—C2A—C3A | 1.6 (3) | C1C—N1C—C4C—C3C | −0.7 (3) |
N3A—C2A—C3A—C4A | −177.86 (17) | C5C—N1C—C4C—C3C | 174.69 (16) |
N2A—C2A—C3A—C4A | 0.5 (3) | C7C—O2C—C5C—N1C | −178.33 (14) |
C2A—C3A—C4A—N1A | −1.6 (3) | C7C—O2C—C5C—C6C | 56.28 (17) |
C1A—N1A—C4A—C3A | 0.7 (3) | C4C—N1C—C5C—O2C | −89.05 (19) |
C5A—N1A—C4A—C3A | 177.77 (16) | C1C—N1C—C5C—O2C | 86.47 (17) |
C7A—O2A—C5A—N1A | 119.70 (15) | C4C—N1C—C5C—C6C | 29.1 (2) |
C7A—O2A—C5A—C6A | −3.05 (19) | C1C—N1C—C5C—C6C | −155.38 (16) |
C4A—N1A—C5A—O2A | −31.7 (2) | O2C—C5C—C6C—S1C | −47.65 (15) |
C1A—N1A—C5A—O2A | 145.45 (14) | N1C—C5C—C6C—S1C | −167.11 (12) |
C4A—N1A—C5A—C6A | 89.18 (19) | C7C—S1C—C6C—C5C | 22.58 (13) |
C1A—N1A—C5A—C6A | −93.70 (17) | C5C—O2C—C7C—C8C | −156.71 (15) |
O2A—C5A—C6A—S1A | 31.40 (17) | C5C—O2C—C7C—S1C | −36.59 (16) |
N1A—C5A—C6A—S1A | −88.67 (15) | C6C—S1C—C7C—O2C | 6.72 (13) |
C7A—S1A—C6A—C5A | −39.11 (13) | C6C—S1C—C7C—C8C | 126.89 (15) |
C5A—O2A—C7A—C8A | −151.83 (14) | O2C—C7C—C8C—O3C | −62.5 (2) |
C5A—O2A—C7A—S1A | −26.89 (16) | S1C—C7C—C8C—O3C | 179.77 (13) |
C6A—S1A—C7A—O2A | 38.45 (12) | O1D—O1D—C1D—N2D | 0.00 (19) |
C6A—S1A—C7A—C8A | 160.07 (14) | O1D—O1D—C1D—N1D | 0.00 (17) |
O2A—C7A—C8A—O3A | 65.01 (19) | C2D—N2D—C1D—O1D | 176.25 (16) |
S1A—C7A—C8A—O3A | −54.83 (19) | C2D—N2D—C1D—O1D | 176.25 (16) |
O1B—O1B—C1B—N2B | 0.0 (2) | C2D—N2D—C1D—N1D | −4.4 (2) |
O1B—O1B—C1B—N1B | 0.0 (3) | C4D—N1D—C1D—O1D | −174.27 (15) |
C2B—N2B—C1B—O1B | 179.83 (15) | C5D—N1D—C1D—O1D | 9.3 (2) |
C2B—N2B—C1B—O1B | 179.83 (15) | C4D—N1D—C1D—O1D | −174.27 (15) |
C2B—N2B—C1B—N1B | 0.2 (2) | C5D—N1D—C1D—O1D | 9.3 (2) |
C4B—N1B—C1B—O1B | 179.21 (15) | C4D—N1D—C1D—N2D | 6.4 (2) |
C5B—N1B—C1B—O1B | −1.4 (2) | C5D—N1D—C1D—N2D | −170.07 (14) |
C4B—N1B—C1B—O1B | 179.21 (15) | C1D—N2D—C2D—N3D | 178.06 (15) |
C5B—N1B—C1B—O1B | −1.4 (2) | C1D—N2D—C2D—C3D | −1.9 (2) |
C4B—N1B—C1B—N2B | −1.2 (2) | N3D—C2D—C3D—C4D | −173.54 (17) |
C5B—N1B—C1B—N2B | 178.25 (14) | N2D—C2D—C3D—C4D | 6.4 (3) |
C1B—N2B—C2B—N3B | −178.79 (16) | C2D—C3D—C4D—N1D | −4.5 (3) |
C1B—N2B—C2B—C3B | 1.4 (2) | C1D—N1D—C4D—C3D | −1.7 (2) |
N3B—C2B—C3B—C4B | 178.10 (16) | C5D—N1D—C4D—C3D | 174.48 (16) |
N2B—C2B—C3B—C4B | −2.1 (3) | C7D—O2D—C5D—O2D | 0 (10) |
C2B—C3B—C4B—N1B | 1.2 (3) | O2D—O2D—C5D—N1D | 0.00 (11) |
C1B—N1B—C4B—C3B | 0.4 (2) | C7D—O2D—C5D—N1D | 116.50 (15) |
C5B—N1B—C4B—C3B | −178.96 (16) | O2D—O2D—C5D—C6D | 0.00 (13) |
C7B—O2B—C5B—N1B | 165.39 (13) | C7D—O2D—C5D—C6D | −6.26 (19) |
C7B—O2B—C5B—C6B | 44.57 (18) | C4D—N1D—C5D—O2D | −15.8 (2) |
C4B—N1B—C5B—O2B | −10.7 (2) | C1D—N1D—C5D—O2D | 160.53 (13) |
C1B—N1B—C5B—O2B | 169.88 (13) | C4D—N1D—C5D—O2D | −15.8 (2) |
C4B—N1B—C5B—C6B | 106.88 (19) | C1D—N1D—C5D—O2D | 160.53 (13) |
C1B—N1B—C5B—C6B | −72.51 (19) | C4D—N1D—C5D—C6D | 105.22 (18) |
O2B—C5B—C6B—S1B | −42.84 (16) | C1D—N1D—C5D—C6D | −78.45 (17) |
N1B—C5B—C6B—S1B | −159.74 (12) | O2D—C5D—C6D—S1D | 33.23 (16) |
C7B—S1B—C6B—C5B | 24.37 (14) | O2D—C5D—C6D—S1D | 33.23 (16) |
C5B—O2B—C7B—C8B | −146.39 (14) | N1D—C5D—C6D—S1D | −87.35 (15) |
C5B—O2B—C7B—S1B | −24.21 (16) | C7D—S1D—C6D—C5D | −39.45 (13) |
C6B—S1B—C7B—O2B | −2.00 (13) | C5D—O2D—C7D—O2D | 0 (5) |
C6B—S1B—C7B—C8B | 117.22 (14) | O2D—O2D—C7D—C8D | 0.0 (4) |
O3B—O3B—C8B—C7B | 0.0 (2) | C5D—O2D—C7D—C8D | −144.39 (15) |
O2B—C7B—C8B—O3B | 65.33 (18) | O2D—O2D—C7D—S1D | 0.0 (4) |
S1B—C7B—C8B—O3B | −53.31 (18) | C5D—O2D—C7D—S1D | −23.95 (17) |
O2B—C7B—C8B—O3B | 65.33 (18) | C6D—S1D—C7D—O2D | 37.02 (13) |
S1B—C7B—C8B—O3B | −53.31 (18) | C6D—S1D—C7D—O2D | 37.02 (13) |
O1C—O1C—C1C—N2C | 0.0 (3) | C6D—S1D—C7D—C8D | 155.56 (14) |
O1C—O1C—C1C—N1C | 0.0 (3) | O3D—O3D—C8D—C7D | 0.00 (13) |
C2C—N2C—C1C—O1C | −176.28 (15) | O2D—C7D—C8D—O3D | −71.00 (19) |
C2C—N2C—C1C—O1C | −176.28 (15) | O2D—C7D—C8D—O3D | −71.00 (19) |
C2C—N2C—C1C—N1C | 3.1 (2) | S1D—C7D—C8D—O3D | 172.11 (13) |
C4C—N1C—C1C—O1C | 178.95 (15) | O2D—C7D—C8D—O3D | −71.00 (19) |
C5C—N1C—C1C—O1C | 3.2 (2) | O2D—C7D—C8D—O3D | −71.00 (19) |
C4C—N1C—C1C—O1C | 178.95 (15) | S1D—C7D—C8D—O3D | 172.11 (13) |
C5C—N1C—C1C—O1C | 3.2 (2) |
D—H···A | D—H | H···A | D···A | D—H···A |
O3A—H3A···O3B | 0.83 (3) | 2.22 (3) | 2.9368 (19) | 144 (3) |
N3A—H3A1···N2Bi | 0.84 (2) | 2.25 (3) | 3.012 (2) | 151 (2) |
N3B—H3B2···O1Bii | 0.87 (3) | 1.98 (3) | 2.851 (2) | 173 (2) |
O3B—H3B···O1Aiii | 0.73 (3) | 2.05 (3) | 2.7717 (19) | 168 (3) |
N3C—H3C2···O1Civ | 0.87 (3) | 1.96 (3) | 2.826 (2) | 169 (2) |
C6D—H6D2···O3Dv | 0.97 (2) | 2.43 (2) | 3.165 (2) | 131.8 (16) |
C4C—H4C···O1D | 0.98 (2) | 2.24 (2) | 3.150 (2) | 155.2 (19) |
N3D—H3D1···N2Civ | 0.87 (2) | 2.20 (2) | 3.031 (2) | 162 (2) |
C6C—H6C2···O1D | 0.97 (2) | 2.42 (2) | 3.368 (2) | 167.6 (18) |
C4B—H4B···O1Aiii | 0.93 (2) | 2.48 (2) | 3.338 (2) | 155.3 (17) |
O3D—H3D···O3B | 0.88 (3) | 2.04 (3) | 2.903 (2) | 165 (3) |
C8B—H8B1···O2D | 0.98 (2) | 2.44 (2) | 3.208 (2) | 134.3 (17) |
N3A—H3A2···O1Dvi | 0.82 (2) | 2.08 (2) | 2.896 (2) | 170 (2) |
N3D—H3D2···O1Avii | 0.86 (2) | 2.12 (3) | 2.958 (2) | 164 (2) |
C3A—H3A3···O3D | 0.90 (2) | 2.49 (2) | 3.145 (2) | 129.7 (17) |
O1W—H12W···O1B | 0.81 (3) | 1.98 (3) | 2.7411 (18) | 157 (3) |
O1W—H11W···N2Dviii | 0.82 (3) | 1.97 (3) | 2.781 (2) | 172 (3) |
O2W—H21W···O1C | 0.82 (3) | 1.96 (3) | 2.7546 (19) | 161 (3) |
O2W—H22W···N2Aix | 0.79 (3) | 2.18 (3) | 2.966 (2) | 177 (3) |
N3C—H3C1···O1W | 0.85 (2) | 2.10 (3) | 2.944 (2) | 173 (2) |
O3C—H3C···O1Wviii | 0.91 (3) | 1.80 (3) | 2.698 (2) | 166 (3) |
N3B—H3B1···O2Wx | 0.83 (2) | 2.11 (2) | 2.933 (2) | 174 (2) |
Symmetry codes: (i) x, y, z−1; (ii) −x, y−1/2, −z+2; (iii) −x, y−1/2, −z+1; (iv) −x+1, y+1/2, −z+2; (v) −x+1, y+1/2, −z+1; (vi) −x+1, y−1/2, −z+1; (vii) −x, y+1/2, −z+1; (viii) −x+1, y−1/2, −z+2; (ix) x+1, y, z+1; (x) x−1, y, z. |
Compound | Molecule | C1-N1-C5-O2 | C1-N1-C5-C6 | C4-N1-C5-O2 | C4-N1-C5-C6 |
(III) | A | 145.45 (14) | -93.70 (17) | -31.7 (2) | 89.18 (19) |
B | 169.88 (13) | -72.51 (19) | -10.7 (2) | 106.88 (19) | |
C | 86.47 (17) | -155.38 (16) | -89.05 (19) | 29.1 (2) | |
D | 160.53 (13) | -78.45 (17) | -15.8 (2) | 105.22 (18) | |
(I) | A | 151.9 (5) | -87.2 (6) | -31.7 (7) | 89.2 (7) |
B | 158.3 (5) | -82.6 (6) | -21.6 (7) | 97.5 (6) | |
C | 109.3 (6) | -130.2 (6) | -72.1 (7) | 48.4 (8) | |
D | 140.6 (5) | -88.9 (12) | -43.0 (7) | 87.5 (12) | |
D' | 140.6 (5) | -107.8 (9) | -43.0 (7) | 68.6 (9) | |
E | 143.8 (5) | -75.4 (9) | -32.0 (8) | 108.8 (8) | |
E' | 143.8 (5) | -113.6 (7) | -32.0 (8) | 70.6 (8) | |
(II) | 152.1 (4) | -84.8 (5) | -29.8 (6) | 93.3 (5) |
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