Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801007371/cf6053sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536801007371/cf6053Isup2.hkl |
CCDC reference: 170291
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.010 Å
- Disorder in solvent or counterion
- R factor = 0.078
- wR factor = 0.211
- Data-to-parameter ratio = 7.4
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Alert Level C:
PLAT_302 Alert C Anion/Solvent Disorder ....................... 40.00 Perc. General Notes
REFLT_03 From the CIF: _diffrn_reflns_theta_max 69.95 From the CIF: _reflns_number_total 2622 Count of symmetry unique reflns 2623 Completeness (_total/calc) 99.96% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF.
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
1 Alert Level C = Please check
Data collection: CAD-4 Software (Enraf-Nonius, 1989); cell refinement: CAD-4 Software; data reduction: Xtal3.7 DIFDAT ABSORB ADDREF (du Bouley & Hall, 2000); program(s) used to solve structure: Xtal3.7 CRISP (du Bouley & Hall, 2000); program(s) used to refine structure: SHELXL97 (Sheldrick & Schneider, 1997); molecular graphics: Xtal3.7 PIG (du Bouley & Hall, 2000) and Xtal3.7 ORTEP (Davenport et al., 2000); software used to prepare material for publication: SHELXL97, and Xtal3.7 BONDLA and CIFIO (du Bouley & Hall, 2000).
C22H31N3O7·C2H6O | Dx = 1.225 Mg m−3 |
Mr = 495.57 | Cu Kα radiation, λ = 1.54178 Å |
Tetragonal, P41 | Cell parameters from 25 reflections |
Hall symbol: P 41 | θ = 12.7–23.9° |
a = 11.698 (2) Å | µ = 0.76 mm−1 |
c = 19.643 (15) Å | T = 293 K |
V = 2688 (2) Å3 | Rod, colourless |
Z = 4 | 0.4 × 0.2 × 0.2 mm |
F(000) = 1064 |
Enraf-Nonius CAD-4 diffractometer | 2018 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.052 |
Graphite monochromator | θmax = 70.0°, θmin = −49° |
ω–2θ scans | h = −14→14 |
Absorption correction: analytical (Xtal3.7 ABSORB; du Bouley & Hall, 2000) | k = −14→14 |
Tmin = 0.80, Tmax = 0.88 | l = −21→23 |
5671 measured reflections | 5 standard reflections every 3600 min |
2622 independent reflections | intensity decay: 13.9% |
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.078 | w = 1/[σ2(Fo2) + (0.1474P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.211 | (Δ/σ)max < 0.001 |
S = 1.08 | Δρmax = 0.43 e Å−3 |
2622 reflections | Δρmin = −0.41 e Å−3 |
356 parameters | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
7 restraints | Extinction coefficient: 0.0078 (13) |
Primary atom site location: structure-invariant direct methods | Absolute structure: assumed from synthesis |
Secondary atom site location: difference Fourier map |
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. |
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 | Occ. (<1) | |
C01 | 0.4380 (6) | 0.6978 (6) | 0.1753 (4) | 0.0811 (18) | |
H01 | 0.4888 | 0.7475 | 0.1541 | 0.10 (3)* | |
C02 | 0.3987 (8) | 0.6033 (8) | 0.1409 (5) | 0.102 (2) | |
H02 | 0.4258 | 0.5886 | 0.0973 | 0.153* | |
C03 | 0.3239 (9) | 0.5332 (7) | 0.1682 (7) | 0.109 (3) | |
H03 | 0.2970 | 0.4708 | 0.1436 | 0.10 (3)* | |
C04 | 0.2843 (9) | 0.5534 (7) | 0.2353 (6) | 0.105 (3) | |
H04 | 0.2311 | 0.5047 | 0.2553 | 0.12 (3)* | |
C05 | 0.3258 (6) | 0.6454 (7) | 0.2700 (5) | 0.086 (2) | |
H05 | 0.3012 | 0.6581 | 0.3143 | 0.16 (5)* | |
C06 | 0.4025 (4) | 0.7198 (5) | 0.2414 (3) | 0.0602 (13) | |
C07 | 0.4422 (5) | 0.8228 (6) | 0.2792 (3) | 0.0672 (15) | |
H07A | 0.4545 | 0.8032 | 0.3266 | 0.09 (2)* | |
H07B | 0.5145 | 0.8484 | 0.2604 | 0.10 (2)* | |
O01 | 0.3600 (4) | 0.9139 (4) | 0.2748 (2) | 0.0643 (10) | |
C08 | 0.2880 (5) | 0.9287 (5) | 0.3282 (3) | 0.0565 (12) | |
O08 | 0.2966 (4) | 0.8729 (4) | 0.3818 (2) | 0.0733 (12) | |
N1 | 0.2107 (4) | 1.0074 (4) | 0.3155 (2) | 0.0539 (10) | |
H1 | 0.2022 | 1.0319 | 0.2746 | 0.081* | |
C1A | 0.1380 (4) | 1.0546 (4) | 0.3704 (2) | 0.0512 (11) | |
C1L | 0.0550 (6) | 1.1383 (5) | 0.3365 (3) | 0.0682 (15) | |
H1LA | 0.0095 | 1.0983 | 0.3035 | 0.09 (3)* | |
H1LB | 0.0974 | 1.1978 | 0.3143 | 0.055 (15)* | |
H1LC | 0.0059 | 1.1712 | 0.3704 | 0.09 (2)* | |
C1R | 0.2110 (6) | 1.1149 (6) | 0.4234 (3) | 0.0708 (16) | |
H1RA | 0.2626 | 1.0610 | 0.4438 | 0.08 (2)* | |
H1RB | 0.1626 | 1.1470 | 0.4580 | 0.13 (3)* | |
H1RC | 0.2541 | 1.1749 | 0.4020 | 0.061 (16)* | |
C1 | 0.0697 (4) | 0.9567 (4) | 0.4024 (2) | 0.0486 (10) | |
O1 | 0.0557 (3) | 0.9513 (3) | 0.46626 (16) | 0.0586 (9) | |
N2 | 0.0207 (4) | 0.8816 (3) | 0.36094 (18) | 0.0491 (9) | |
H2 | 0.0215 | 0.8954 | 0.3179 | 0.074* | |
C2A | −0.0352 (4) | 0.7760 (4) | 0.3847 (3) | 0.0517 (11) | |
C2L | 0.0539 (5) | 0.6979 (5) | 0.4172 (4) | 0.0695 (15) | |
H2LA | 0.0890 | 0.7366 | 0.4549 | 0.09 (2)* | |
H2LB | 0.1112 | 0.6786 | 0.3842 | 0.08 (2)* | |
H2LC | 0.0175 | 0.6293 | 0.4331 | 0.069 (18)* | |
C2R | −0.0894 (6) | 0.7164 (6) | 0.3233 (3) | 0.0694 (15) | |
H2RA | −0.1449 | 0.7662 | 0.3029 | 0.08 (2)* | |
H2RB | −0.1261 | 0.6473 | 0.3380 | 0.069 (18)* | |
H2RC | −0.0312 | 0.6984 | 0.2906 | 0.11 (3)* | |
C2 | −0.1318 (4) | 0.7993 (4) | 0.4351 (2) | 0.0519 (11) | |
O2 | −0.1450 (4) | 0.7303 (4) | 0.48328 (19) | 0.0677 (10) | |
N3 | −0.2095 (4) | 0.8803 (4) | 0.4252 (2) | 0.0563 (10) | |
C3A | −0.3111 (5) | 0.8828 (5) | 0.4683 (3) | 0.0608 (13) | |
H3A | −0.2890 | 0.8842 | 0.5164 | 0.08 (2)* | |
C3B | −0.3710 (5) | 0.9939 (5) | 0.4490 (3) | 0.0645 (14) | |
H3BA | −0.3501 | 1.0549 | 0.4801 | 0.08 (2)* | |
H3BB | −0.4534 | 0.9845 | 0.4499 | 0.054 (15)* | |
C3G | −0.3292 (5) | 1.0205 (5) | 0.3762 (3) | 0.0608 (13) | |
H3G | −0.3770 | 0.9822 | 0.3422 | 0.09 (2)* | |
O3G | −0.3286 (4) | 1.1392 (4) | 0.3662 (2) | 0.0768 (12) | |
H30 | −0.2888 | 1.1547 | 0.3330 | 0.115* | |
C3D | −0.2073 (6) | 0.9735 (6) | 0.3752 (3) | 0.0717 (16) | |
H3DA | −0.1875 | 0.9450 | 0.3304 | 0.08 (2)* | |
H3DB | −0.1527 | 1.0319 | 0.3883 | 0.124* | |
C3 | −0.3842 (5) | 0.7793 (5) | 0.4538 (3) | 0.0626 (14) | |
O3 | −0.3849 (4) | 0.7257 (5) | 0.4011 (2) | 0.0815 (13) | |
O4 | −0.4534 (5) | 0.7578 (5) | 0.5060 (3) | 0.0910 (17) | |
C4 | −0.5364 (9) | 0.6683 (8) | 0.4964 (6) | 0.108 (3)* | |
H4A | −0.5859 | 0.6648 | 0.5354 | 0.161* | |
H4B | −0.4978 | 0.5964 | 0.4911 | 0.09 (2)* | |
H4C | −0.5809 | 0.6840 | 0.4564 | 0.11 (3)* | |
O12 | −0.1710 (6) | 1.2613 (5) | 0.4516 (4) | 0.120 (2) | |
H12 | −0.2276 | 1.2268 | 0.4265 | 0.180* | |
C121 | −0.1622 (12) | 1.3781 (10) | 0.4296 (7) | 0.089 (3) | 0.67 |
H12A1 | −0.1919 | 1.3863 | 0.3837 | 0.134* | 0.67 |
H12B1 | −0.0831 | 1.4028 | 0.4300 | 0.134* | 0.67 |
C131 | −0.229 (3) | 1.4456 (14) | 0.4771 (16) | 0.189 (14) | 0.67 |
H13A1 | −0.2563 | 1.3974 | 0.5133 | 0.283* | 0.67 |
H13B1 | −0.2937 | 1.4784 | 0.4537 | 0.283* | 0.67 |
H13C1 | −0.1829 | 1.5055 | 0.4956 | 0.283* | 0.67 |
C122 | −0.217 (3) | 1.3651 (19) | 0.4777 (15) | 0.114 (10) | 0.33 |
H12A2 | −0.1790 | 1.3875 | 0.5195 | 0.171* | 0.33 |
H12B2 | −0.2984 | 1.3582 | 0.4861 | 0.171* | 0.33 |
C132 | −0.194 (6) | 1.447 (3) | 0.423 (2) | 0.19 (3) | 0.33 |
H13A2 | −0.1767 | 1.4065 | 0.3816 | 0.288* | 0.33 |
H13B2 | −0.1296 | 1.4940 | 0.4351 | 0.288* | 0.33 |
H13C2 | −0.2597 | 1.4946 | 0.4159 | 0.288* | 0.33 |
U11 | U22 | U33 | U12 | U13 | U23 | |
C01 | 0.082 (4) | 0.092 (4) | 0.070 (4) | −0.016 (4) | 0.009 (3) | −0.005 (3) |
C02 | 0.117 (6) | 0.103 (6) | 0.086 (5) | −0.006 (5) | −0.004 (5) | −0.034 (5) |
C03 | 0.123 (7) | 0.080 (5) | 0.123 (8) | −0.012 (5) | −0.043 (6) | −0.013 (5) |
C04 | 0.112 (6) | 0.080 (5) | 0.122 (8) | −0.025 (5) | −0.018 (6) | 0.030 (5) |
C05 | 0.082 (4) | 0.087 (4) | 0.088 (5) | −0.010 (3) | 0.000 (4) | 0.019 (4) |
C06 | 0.049 (2) | 0.070 (3) | 0.062 (3) | 0.005 (2) | −0.002 (2) | 0.001 (3) |
C07 | 0.051 (3) | 0.089 (4) | 0.062 (3) | −0.003 (3) | −0.002 (2) | −0.003 (3) |
O01 | 0.073 (2) | 0.073 (2) | 0.0466 (19) | 0.0014 (19) | 0.0147 (17) | 0.0028 (17) |
C08 | 0.061 (3) | 0.071 (3) | 0.037 (2) | −0.004 (2) | 0.005 (2) | −0.003 (2) |
O08 | 0.086 (3) | 0.091 (3) | 0.044 (2) | 0.011 (2) | 0.0043 (19) | 0.0160 (19) |
N1 | 0.066 (2) | 0.061 (2) | 0.0348 (19) | 0.001 (2) | 0.0045 (17) | 0.0004 (17) |
C1A | 0.064 (3) | 0.054 (2) | 0.035 (2) | 0.001 (2) | 0.003 (2) | −0.0042 (19) |
C1L | 0.084 (4) | 0.055 (3) | 0.066 (3) | 0.009 (3) | 0.003 (3) | 0.011 (3) |
C1R | 0.085 (4) | 0.077 (4) | 0.050 (3) | −0.029 (3) | 0.000 (3) | −0.009 (3) |
C1 | 0.058 (3) | 0.057 (3) | 0.032 (2) | 0.003 (2) | 0.0003 (18) | −0.0022 (18) |
O1 | 0.072 (2) | 0.078 (2) | 0.0255 (15) | −0.0077 (18) | 0.0011 (14) | −0.0002 (14) |
N2 | 0.063 (2) | 0.052 (2) | 0.0321 (18) | −0.0003 (17) | 0.0030 (16) | 0.0009 (16) |
C2A | 0.062 (3) | 0.053 (2) | 0.041 (2) | −0.001 (2) | 0.005 (2) | 0.000 (2) |
C2L | 0.072 (3) | 0.063 (3) | 0.074 (4) | 0.011 (3) | 0.005 (3) | 0.011 (3) |
C2R | 0.093 (4) | 0.071 (4) | 0.044 (3) | −0.012 (3) | 0.005 (3) | −0.009 (3) |
C2 | 0.062 (3) | 0.057 (2) | 0.036 (2) | −0.007 (2) | 0.000 (2) | 0.0032 (19) |
O2 | 0.079 (2) | 0.080 (3) | 0.044 (2) | −0.003 (2) | 0.0035 (17) | 0.0182 (18) |
N3 | 0.062 (2) | 0.065 (2) | 0.042 (2) | 0.001 (2) | 0.0078 (18) | 0.0065 (18) |
C3A | 0.065 (3) | 0.074 (3) | 0.043 (2) | −0.002 (3) | 0.007 (2) | 0.002 (2) |
C3B | 0.065 (3) | 0.081 (3) | 0.047 (3) | 0.004 (3) | 0.011 (2) | −0.002 (3) |
C3G | 0.068 (3) | 0.072 (3) | 0.042 (3) | 0.010 (3) | 0.003 (2) | −0.003 (2) |
O3G | 0.108 (3) | 0.078 (3) | 0.045 (2) | 0.007 (2) | 0.009 (2) | 0.0005 (19) |
C3D | 0.089 (4) | 0.074 (3) | 0.053 (3) | 0.012 (3) | 0.013 (3) | 0.017 (3) |
C3 | 0.063 (3) | 0.076 (3) | 0.049 (3) | 0.001 (3) | 0.001 (2) | −0.003 (3) |
O3 | 0.085 (3) | 0.101 (3) | 0.059 (3) | −0.013 (3) | −0.004 (2) | −0.018 (2) |
O4 | 0.102 (4) | 0.103 (4) | 0.067 (3) | −0.040 (3) | 0.027 (3) | −0.011 (3) |
O12 | 0.158 (6) | 0.079 (3) | 0.123 (5) | 0.016 (3) | −0.071 (5) | −0.009 (3) |
C121 | 0.113 (9) | 0.089 (8) | 0.066 (7) | 0.009 (7) | −0.002 (6) | 0.018 (6) |
C131 | 0.25 (3) | 0.062 (8) | 0.26 (4) | −0.004 (12) | 0.09 (3) | −0.010 (14) |
C122 | 0.12 (2) | 0.10 (2) | 0.12 (3) | 0.008 (16) | −0.03 (2) | 0.017 (18) |
C133 | 0.35 (9) | 0.13 (4) | 0.09 (3) | −0.06 (5) | −0.05 (4) | 0.05 (3) |
C01—C02 | 1.375 (11) | C2R—H2RB | 0.960 |
C01—C06 | 1.388 (10) | C2R—H2RC | 0.960 |
C01—H01 | 0.930 | C2—O2 | 1.254 (6) |
C02—C03 | 1.314 (15) | C2—N3 | 1.327 (7) |
C02—H02 | 0.930 | N3—C3A | 1.460 (7) |
C03—C04 | 1.417 (17) | N3—C3D | 1.468 (7) |
C03—H03 | 0.930 | C3A—C3 | 1.509 (9) |
C04—C05 | 1.363 (13) | C3A—C3B | 1.525 (9) |
C04—H04 | 0.930 | C3A—H3A | 0.980 |
C05—C06 | 1.370 (9) | C3B—C3G | 1.544 (7) |
C05—H05 | 0.930 | C3B—H3BA | 0.970 |
C06—C07 | 1.489 (8) | C3B—H3BB | 0.970 |
C07—O01 | 1.438 (7) | C3G—O3G | 1.403 (7) |
C07—H07A | 0.970 | C3G—C3D | 1.528 (8) |
C07—H07B | 0.970 | C3G—H3G | 0.980 |
O01—C08 | 1.356 (6) | O3G—H12 | 1.9628 |
C08—O08 | 1.243 (7) | O3G—H30 | 0.820 |
C08—N1 | 1.315 (7) | C3D—H3DA | 0.970 |
N1—C1A | 1.480 (6) | C3D—H3DB | 0.970 |
N1—H1 | 0.860 | C3—O3 | 1.210 (7) |
C1A—C1R | 1.521 (7) | C3—O4 | 1.330 (8) |
C1A—C1 | 1.531 (7) | O4—C4 | 1.440 (11) |
C1A—C1L | 1.532 (7) | C4—H4A | 0.960 |
C1L—H1LA | 0.960 | C4—H4B | 0.960 |
C1L—H1LB | 0.960 | C4—H4C | 0.960 |
C1L—H1LC | 0.960 | O12—C122 | 1.424 (19) |
C1R—H1RA | 0.960 | O12—C121 | 1.437 (12) |
C1R—H1RB | 0.960 | O12—H12 | 0.9188 |
C1R—H1RC | 0.960 | C121—C131 | 1.454 (17) |
C1—O1 | 1.267 (6) | C121—H12A1 | 0.970 |
C1—N2 | 1.327 (6) | C121—H12B1 | 0.970 |
N2—C2A | 1.474 (6) | C131—H13A1 | 0.960 |
N2—H2 | 0.860 | C131—H13B1 | 0.960 |
C2A—C2L | 1.526 (8) | C131—H13C1 | 0.960 |
C2A—C2 | 1.527 (7) | C122—C132 | 1.47 (2) |
C2A—C2R | 1.530 (8) | C122—H12A2 | 0.970 |
C2L—H2LA | 0.960 | C122—H12B2 | 0.970 |
C2L—H2LB | 0.960 | C132—H13A2 | 0.960 |
C2L—H2LC | 0.960 | C132—H13B2 | 0.960 |
C2R—H2RA | 0.960 | C132—H13C2 | 0.960 |
C01···H02 | 2.000 (8) | C1R···C1 | 2.515 (8) |
C01···C03 | 2.347 (12) | C1R···O1 | 2.770 (8) |
C01···H03 | 3.187 (8) | C1R···N2 | 3.994 (8) |
C01···C04 | 3.974 (14) | C1R···N2 | 3.730 (8) |
C01···C04 | 2.734 (13) | C1R···H2 | 3.286 (7) |
C01···H04 | 3.665 (8) | C1R···H2 | 3.975 (7) |
C01···H04 | 3.529 (8) | C1R···C2R | 3.886 (9) |
C01···C05 | 2.358 (12) | C1R···H2RA | 3.972 (7) |
C01···C05 | 3.908 (12) | C1R···H2RC | 3.056 (7) |
C01···H05 | 3.374 (8) | H1RA···H1RB | 1.5681 (2) |
C01···H05 | 3.199 (8) | H1RA···H1RC | 1.5683 (4) |
C01···C07 | 2.512 (10) | H1RA···C1 | 2.691 (5) |
C01···H07A | 3.223 (8) | H1RA···O1 | 2.775 (4) |
C01···H07B | 2.588 (8) | H1RA···N2 | 3.720 (4) |
C01···O01 | 3.323 (9) | H1RA···N2 | 3.881 (4) |
C01···C08 | 4.404 (10) | H1RA···H2 | 3.0939 (15) |
C01···C1R | 3.928 (10) | H1RA···C2A | 3.941 (6) |
C01···H1RB | 3.830 (8) | H1RA···C2R | 3.103 (7) |
C01···H1RC | 3.162 (8) | H1RA···H2RA | 3.2415 (11) |
C01···C2L | 4.208 (10) | H1RA···H2RC | 2.2329 (12) |
C01···H2LB | 3.684 (8) | H1RA···H3BB | 3.4427 (5) |
C01···H2LC | 4.015 (8) | H1RB···H1RC | 1.5683 (6) |
C01···C4 | 3.574 (13) | H1RB···C1 | 2.707 (5) |
C01···H4A | 3.665 (8) | H1RB···O1 | 2.614 (4) |
C01···H4B | 3.252 (8) | H1RB···N2 | 3.387 (4) |
C01···H4C | 3.244 (8) | H1RB···N2 | 4.004 (4) |
H01···C02 | 2.006 (9) | H1RB···H2 | 2.6974 (13) |
H01···H02 | 2.2898 (5) | H1RB···C2R | 3.845 (7) |
H01···C03 | 3.175 (10) | H1RB···H2RC | 3.1014 (7) |
H01···C04 | 3.664 (10) | H1RC···C1 | 3.341 (5) |
H01···C04 | 3.421 (12) | H1RC···O1 | 3.717 (4) |
H01···H04 | 2.939 (2) | C1···O1 | 3.912 (6) |
H01···C05 | 3.321 (9) | C1···N2 | 4.202 (7) |
H01···C05 | 3.201 (9) | C1···H2 | 3.363 (5) |
H01···H05 | 2.7126 (9) | C1···H2 | 1.894 (5) |
H01···C06 | 2.018 (6) | C1···C2A | 2.469 (7) |
H01···C07 | 2.667 (7) | C1···C2L | 3.047 (8) |
H01···H07A | 3.474 (3) | C1···H2LA | 2.783 (5) |
H01···H07B | 2.4173 (14) | C1···H2LB | 3.307 (5) |
H01···O01 | 3.418 (4) | C1···H2LC | 3.925 (5) |
H01···C2L | 3.383 (6) | C1···C2R | 4.222 (8) |
H01···H2LA | 3.6135 (5) | C1···C2R | 3.712 (8) |
H01···H2LB | 2.7965 (3) | C1···H2RA | 3.884 (5) |
H01···H2LC | 3.2532 (4) | C1···H2RA | 3.720 (5) |
H01···C4 | 3.714 (11) | C1···H2RC | 3.916 (5) |
H01···H4B | 3.6105 (7) | C1···H2RC | 3.840 (5) |
H01···H4C | 3.1729 (4) | C1···C2 | 3.059 (7) |
C02···H03 | 1.954 (9) | C1···O2 | 3.981 (7) |
C02···C04 | 3.788 (15) | C1···N3 | 3.416 (7) |
C02···C04 | 2.360 (15) | C1···C3D | 3.290 (8) |
C02···H04 | 3.197 (10) | C1···H3DA | 3.327 (5) |
C02···H04 | 3.519 (10) | C1···H3DA | 3.886 (5) |
C02···C05 | 2.720 (13) | C1···H3DB | 2.760 (5) |
C02···C05 | 3.828 (13) | O1···N2 | 3.044 (5) |
C02···H05 | 3.567 (10) | O1···N2 | 2.263 (5) |
C02···H05 | 3.649 (10) | O1···H2 | 3.014 (4) |
C02···C06 | 2.401 (11) | O1···H2 | 2.233 (4) |
C02···C07 | 3.773 (12) | O1···C2A | 2.812 (6) |
C02···H07B | 3.945 (10) | O1···C2A | 3.853 (6) |
C02···C1R | 4.018 (12) | O1···C2L | 3.117 (7) |
C02···H1RC | 3.113 (10) | O1···H2LA | 2.551 (4) |
C02···C4 | 3.854 (14) | O1···H2LB | 3.632 (4) |
C02···H4B | 3.932 (10) | O1···H2LC | 3.849 (4) |
C02···H4B | 3.278 (10) | O1···C2R | 4.280 (7) |
C02···H4C | 3.587 (10) | O1···C2R | 3.428 (7) |
H02···C03 | 3.873 (13) | O1···H2RA | 2.916 (4) |
H02···C03 | 1.944 (12) | O1···H2RC | 3.231 (4) |
H02···H03 | 2.2344 (4) | O1···C2 | 2.889 (6) |
H02···C04 | 3.203 (12) | O1···O2 | 3.508 (6) |
H02···C04 | 3.046 (11) | O1···N3 | 3.312 (6) |
H02···H04 | 2.9268 (9) | O1···C3A | 4.365 (7) |
H02···C05 | 3.148 (8) | O1···C3D | 3.569 (8) |
H02···C05 | 3.649 (9) | O1···C3D | 3.647 (8) |
H02···H05 | 3.0768 (4) | O1···H3DA | 2.768 (4) |
H02···C06 | 3.233 (6) | O1···H3DA | 3.902 (4) |
H02···C06 | 4.020 (6) | O1···H3DB | 3.734 (4) |
H02···H1RC | 3.6276 (5) | O1···H3DB | 3.030 (4) |
H02···C4 | 3.825 (11) | N2···C2L | 2.449 (8) |
H02···H4B | 3.6180 (17) | N2···H2LA | 2.631 (4) |
H02···H4B | 3.1217 (11) | N2···H2LB | 2.639 (4) |
C03···H04 | 2.054 (12) | N2···H2LC | 3.275 (4) |
C03···C05 | 2.392 (15) | N2···C2R | 2.437 (8) |
C03···H05 | 3.231 (12) | N2···H2RA | 2.622 (4) |
C03···C06 | 2.772 (12) | N2···H2RB | 3.265 (4) |
C03···C07 | 4.261 (12) | N2···H2RC | 2.620 (4) |
C03···C1R | 3.865 (12) | N2···C2 | 2.497 (6) |
C03···H1RA | 3.926 (10) | N2···O2 | 3.560 (6) |
C03···H1RC | 3.056 (9) | N2···N3 | 2.975 (6) |
C03···C3B | 4.344 (12) | N2···C3D | 2.889 (8) |
C03···H3BA | 3.996 (11) | N2···H3DA | 2.615 (4) |
C03···C3G | 4.356 (12) | N2···H3DB | 2.738 (4) |
C03···O3G | 3.382 (11) | H2···C2A | 2.028 (5) |
C03···H30 | 3.859 (10) | H2···C2L | 3.049 (7) |
C03···C4 | 4.312 (15) | H2···H2LA | 3.3640 (17) |
C03···H4B | 3.519 (11) | H2···H2LB | 3.0369 (6) |
H03···C04 | 2.049 (11) | H2···C2R | 2.466 (7) |
H03···H04 | 2.3595 (16) | H2···H2RA | 2.4820 (3) |
H03···C05 | 3.232 (9) | H2···H2RB | 3.4000 (5) |
H03···C06 | 3.702 (6) | H2···H2RC | 2.4439 (4) |
H03···H1RC | 3.5263 (5) | H2···C2 | 3.127 (5) |
H03···C3B | 3.889 (6) | H2···N3 | 3.432 (5) |
H03···H3BA | 3.5927 (7) | H2···C3D | 3.044 (7) |
H03···C3G | 3.651 (6) | H2···H3DA | 2.5247 (4) |
H03···O3G | 2.543 (5) | H2···H3DB | 2.9351 (6) |
H03···H30 | 2.9536 (5) | C2A···H2LA | 2.055 (5) |
C04···H05 | 1.987 (11) | C2A···H2LB | 2.056 (5) |
C04···C06 | 2.391 (11) | C2A···H2LC | 2.056 (5) |
C04···C07 | 3.754 (11) | C2A···H2RA | 2.059 (5) |
C04···H07A | 3.965 (10) | C2A···H2RB | 2.059 (5) |
C04···O01 | 4.378 (10) | C2A···H2RC | 2.059 (5) |
C04···C1R | 3.606 (12) | C2A···O2 | 2.385 (7) |
C04···H1RA | 3.482 (10) | C2A···N3 | 2.506 (7) |
C04···H1RB | 3.729 (9) | C2A···C3A | 3.831 (8) |
C04···H1RC | 3.065 (10) | C2A···C3D | 3.070 (8) |
C04···H2LB | 3.848 (11) | C2A···H3DA | 2.867 (5) |
C04···C3B | 4.074 (12) | C2A···H3DA | 4.009 (6) |
C04···H3BA | 3.587 (10) | C2A···H3DB | 3.295 (5) |
C04···H3BB | 3.762 (10) | C2A···C3 | 4.302 (8) |
C04···O3G | 3.908 (11) | C2A···O3 | 4.146 (7) |
C04···H4B | 3.710 (10) | C2L···C2R | 2.503 (10) |
H04···C05 | 2.005 (8) | C2L···H2RA | 3.331 (7) |
H04···H05 | 2.2881 (5) | C2L···H2RA | 3.861 (7) |
H04···C06 | 3.229 (5) | C2L···H2RB | 2.685 (7) |
H04···C1R | 3.937 (7) | C2L···H2RC | 2.680 (8) |
H04···H1RA | 3.5817 (5) | C2L···C2 | 2.500 (8) |
H04···H1RC | 3.5381 (10) | C2L···O2 | 2.690 (8) |
H04···H2LB | 3.5386 (14) | C2L···N3 | 3.751 (8) |
H04···C3B | 3.372 (6) | C2L···C3G | 4.207 (10) |
H04···H3BA | 2.7865 (3) | C2L···H3G | 3.571 (8) |
H04···H3BB | 3.1411 (5) | C2L···C3D | 4.244 (10) |
H04···O3G | 3.587 (5) | C2L···H3DA | 3.473 (8) |
C05···C07 | 2.490 (10) | H2LA···H2LB | 1.5668 (9) |
C05···H07A | 2.629 (8) | H2LA···H2LC | 1.5679 (2) |
C05···H07B | 3.248 (8) | H2LA···C2R | 3.839 (7) |
C05···O01 | 3.168 (9) | H2LA···C2R | 3.331 (7) |
C05···C08 | 3.534 (10) | H2LA···H2RA | 2.9149 (10) |
C05···O08 | 3.467 (10) | H2LA···H2RB | 3.5631 (12) |
C05···C1R | 3.537 (11) | H2LA···H2RC | 3.548 (2) |
C05···H1RA | 3.605 (8) | H2LA···C2 | 2.713 (5) |
C05···H1RB | 3.302 (8) | H2LA···O2 | 2.794 (4) |
C05···H1RC | 3.142 (9) | H2LA···N3 | 3.919 (5) |
C05···C2L | 4.343 (11) | H2LA···C3G | 3.682 (6) |
C05···H2LB | 3.389 (8) | H2LA···H3G | 3.1198 (18) |
C05···O3 | 4.356 (10) | H2LA···C3D | 3.486 (7) |
C05···C4 | 4.230 (12) | H2LA···H3DA | 2.6501 (18) |
C05···H4A | 4.038 (8) | H2LB···H2LC | 1.5677 (5) |
C05···H4B | 3.650 (8) | H2LB···C2R | 2.671 (7) |
C05···H4C | 3.847 (9) | H2LB···H2RA | 3.5457 (7) |
H05···C06 | 1.992 (6) | H2LB···H2RB | 2.9434 (5) |
H05···C07 | 2.629 (6) | H2LB···H2RC | 2.4916 (11) |
H05···H07A | 2.4809 (3) | H2LB···C2 | 3.327 (5) |
H05···H07B | 3.5075 (5) | H2LB···O2 | 3.624 (4) |
H05···O01 | 3.167 (4) | H2LC···C2R | 2.693 (6) |
H05···C08 | 3.181 (6) | H2LC···H2RA | 3.5657 (14) |
H05···O08 | 2.842 (5) | H2LC···H2RB | 2.5211 (11) |
H05···C1R | 3.841 (7) | H2LC···H2RC | 2.969 (2) |
H05···H1RB | 3.4661 (10) | H2LC···C2 | 2.647 (5) |
H05···C2L | 3.561 (7) | H2LC···O2 | 2.446 (4) |
H05···H2LB | 2.6237 (6) | H2LC···N3 | 3.962 (5) |
H05···H4C | 3.128 (2) | H2LC···C3G | 3.850 (6) |
C06···H07A | 2.029 (6) | H2LC···H3G | 3.126 (2) |
C06···H07B | 2.029 (5) | H2LC···H3DA | 3.6273 (18) |
C06···O01 | 2.415 (7) | C2R···C2 | 2.451 (8) |
C06···C08 | 3.266 (8) | C2R···O2 | 3.214 (7) |
C06···O08 | 3.512 (8) | C2R···N3 | 3.108 (8) |
C06···N1 | 4.297 (7) | C2R···C3A | 4.316 (9) |
C06···C1R | 3.710 (8) | C2R···H3BB | 4.011 (6) |
C06···H1RB | 3.355 (5) | C2R···C3D | 3.462 (9) |
C06···H1RC | 3.205 (5) | C2R···H3DA | 2.913 (7) |
C06···O3 | 4.004 (8) | C2R···H3DB | 3.975 (7) |
C06···C4 | 3.779 (11) | C2R···C3 | 4.359 (9) |
C06···H4A | 3.552 (5) | C2R···O3 | 3.782 (9) |
C06···H4B | 3.448 (5) | C2R···O4 | 3.796 (9) |
C06···H4C | 3.736 (5) | C2R···C4 | 3.841 (12) |
C07···C08 | 2.390 (8) | C2R···H4A | 3.340 (7) |
C07···O08 | 2.703 (8) | C2R···H4C | 3.849 (7) |
C07···N1 | 3.536 (7) | H2RA···H2RB | 1.5678 (3) |
C07···H1 | 3.724 (6) | H2RA···H2RC | 1.5667 (2) |
C07···C1R | 4.374 (9) | H2RA···C2 | 2.630 (5) |
C07···H1RB | 3.730 (6) | H2RA···O2 | 3.568 (5) |
C07···C2L | 3.982 (9) | H2RA···N3 | 2.850 (5) |
C07···H2LA | 3.880 (6) | H2RA···C3A | 4.024 (6) |
C07···H2LC | 3.441 (6) | H2RA···C3G | 3.946 (6) |
C07···H3BB | 4.038 (7) | H2RA···C3D | 2.904 (7) |
C07···C3G | 4.016 (8) | H2RA···H3DA | 2.2170 (4) |
C07···H3G | 3.079 (6) | H2RA···H3DB | 3.5331 (8) |
C07···C3 | 4.018 (9) | H2RA···O3 | 3.440 (5) |
C07···O3 | 3.336 (8) | H2RA···O4 | 3.941 (6) |
C07···C4 | 4.318 (12) | H2RA···C4 | 3.638 (10) |
C07···H4A | 3.806 (6) | H2RA···H4A | 3.0858 (4) |
C07···H4C | 3.851 (7) | H2RA···H4C | 3.5068 (8) |
H07A···H07B | 1.5695 (8) | H2RB···H2RC | 1.5678 (4) |
H07A···O01 | 1.983 (4) | H2RB···C2 | 2.608 (5) |
H07A···C08 | 2.439 (6) | H2RB···O2 | 3.023 (4) |
H07A···O08 | 2.292 (5) | H2RB···N3 | 3.364 (5) |
H07A···N1 | 3.726 (4) | H2RB···C3D | 4.000 (7) |
H07A···C3A | 4.017 (6) | H2RB···H3DA | 3.5589 (6) |
H07A···C3B | 3.863 (6) | H2RB···O3 | 3.398 (5) |
H07A···H3BB | 3.3948 (13) | H2RB···O4 | 3.096 (6) |
H07A···C3G | 3.717 (6) | H2RB···C4 | 3.272 (11) |
H07A···H3G | 2.8921 (3) | H2RB···H4A | 2.7507 (5) |
H07A···C3 | 3.143 (6) | H2RB···H4C | 3.4958 (15) |
H07A···O3 | 2.549 (5) | H2RC···C2 | 3.291 (5) |
H07A···O4 | 3.723 (6) | H2RC···N3 | 3.983 (5) |
H07A···C4 | 3.691 (12) | H2RC···H3BB | 3.3807 (8) |
H07A···H4A | 3.6290 (4) | H2RC···H3DA | 3.5027 (5) |
H07A···H4C | 2.9354 (17) | H2RC···O4 | 3.844 (6) |
H07B···O01 | 1.983 (4) | C2···C3A | 2.404 (8) |
H07B···C08 | 3.111 (5) | C2···H3A | 2.632 (5) |
H07B···O08 | 3.502 (5) | C2···C3B | 3.618 (8) |
H07B···C2L | 3.042 (7) | C2···H3BA | 4.030 (5) |
H07B···H2LA | 2.9112 (5) | C2···C3G | 3.656 (8) |
H07B···H2LB | 3.1714 (15) | C2···C3G | 4.248 (8) |
H07B···H2LC | 2.5632 (7) | C2···H3G | 4.017 (5) |
H07B···C3G | 3.545 (6) | C2···O3G | 3.860 (7) |
H07B···H3G | 2.5774 (8) | C2···H30 | 3.094 (5) |
H07B···O3 | 3.331 (5) | C2···C3D | 2.513 (8) |
H07B···H4A | 3.5723 (5) | C2···C3D | 4.169 (8) |
O01···O08 | 2.280 (6) | C2···H3DA | 2.749 (5) |
O01···N1 | 2.210 (6) | C2···H3DA | 3.598 (5) |
O01···H1 | 2.305 (4) | C2···H3DB | 2.882 (5) |
O01···C1A | 3.603 (6) | C2···C3 | 2.985 (8) |
O01···H1LC | 3.867 (4) | C2···O3 | 3.155 (7) |
O01···C1R | 3.785 (8) | C2···O4 | 4.041 (8) |
O01···C1R | 4.134 (8) | O2···N3 | 2.225 (6) |
O01···H1RA | 3.909 (5) | O2···C3A | 2.654 (7) |
O01···H1RB | 2.955 (4) | O2···H3A | 2.551 (4) |
O01···H1RC | 3.790 (4) | O2···C3B | 4.117 (8) |
O01···C1 | 4.250 (7) | O2···C3G | 3.238 (7) |
O01···N2 | 4.331 (6) | O2···H3G | 3.127 (4) |
O01···H2LC | 3.717 (4) | O2···O3G | 2.701 (6) |
O01···C3G | 4.329 (7) | O2···H30 | 1.974 (4) |
O01···H3G | 3.443 (4) | O2···C3D | 3.511 (8) |
C08···H1 | 1.890 (5) | O2···C3D | 3.624 (8) |
C08···C1A | 2.436 (7) | O2···H3DA | 3.168 (4) |
C08···C1L | 3.670 (8) | O2···H3DA | 3.947 (4) |
C08···H1LA | 3.845 (6) | O2···H3DB | 3.992 (4) |
C08···H1LB | 3.867 (6) | O2···H3DB | 3.591 (4) |
C08···C1R | 4.002 (9) | O2···C3 | 2.915 (7) |
C08···C1R | 3.009 (9) | O2···O3 | 3.237 (6) |
C08···H1RA | 2.764 (6) | O2···O4 | 3.649 (7) |
C08···H1RB | 3.072 (5) | N3···H3A | 2.020 (5) |
C08···H1RB | 3.895 (6) | N3···C3B | 2.357 (8) |
C08···H1RC | 3.249 (6) | N3···H3BA | 2.835 (5) |
C08···C1 | 2.958 (7) | N3···H3BB | 3.140 (5) |
C08···O1 | 3.849 (7) | N3···C3G | 2.361 (7) |
C08···N2 | 3.239 (7) | N3···H3G | 2.814 (5) |
C08···H2 | 3.148 (6) | N3···O3G | 3.529 (6) |
C08···C2A | 4.326 (7) | N3···H30 | 3.733 (5) |
C08···C2L | 4.225 (9) | N3···H30 | 3.801 (5) |
C08···H2LB | 3.747 (6) | N3···H3DA | 2.027 (5) |
C08···H3BB | 3.910 (5) | N3···H3DB | 2.028 (4) |
C08···H3G | 3.978 (6) | N3···C3 | 2.426 (7) |
O08···N1 | 2.276 (6) | N3···O3 | 2.775 (7) |
O08···H1 | 3.019 (5) | N3···O4 | 3.565 (7) |
O08···C1A | 2.830 (7) | C3A···H3BA | 2.077 (6) |
O08···C1L | 4.292 (8) | C3A···H3BB | 2.078 (6) |
O08···C1R | 3.112 (8) | C3A···C3G | 2.432 (8) |
O08···H1RA | 2.546 (5) | C3A···H3G | 2.843 (6) |
O08···H1RB | 3.859 (5) | C3A···O3G | 3.614 (7) |
O08···H1RB | 3.870 (5) | C3A···O3G | 4.313 (7) |
O08···H1RC | 3.590 (5) | C3A···H30 | 3.529 (6) |
O08···C1 | 2.858 (7) | C3A···C3D | 2.438 (9) |
O08···O1 | 3.397 (6) | C3A···H3DA | 3.156 (6) |
O08···N2 | 3.255 (6) | C3A···H3DB | 2.991 (6) |
O08···H2 | 3.464 (5) | C3A···O3 | 2.421 (8) |
O08···C2A | 4.044 (7) | C3A···O4 | 2.336 (8) |
O08···C2L | 3.569 (8) | C3A···C4 | 3.681 (12) |
O08···H2LA | 3.241 (5) | C3A···H4B | 4.024 (6) |
O08···H2LB | 3.141 (5) | C3A···H4C | 3.927 (6) |
O08···C2R | 3.791 (8) | H3A···C3B | 2.077 (6) |
O08···H2RA | 3.447 (5) | H3A···H3BA | 2.2362 (4) |
O08···H2RC | 3.316 (5) | H3A···H3BB | 2.6028 (6) |
O08···C3B | 4.343 (8) | H3A···C3G | 3.216 (6) |
O08···H3BB | 3.471 (5) | H3A···O3G | 3.622 (5) |
O08···C3 | 4.140 (7) | H3A···H30 | 2.8782 (5) |
O08···O3 | 4.122 (7) | H3A···C3D | 3.114 (7) |
O08···O4 | 4.039 (7) | H3A···H3DB | 3.4437 (14) |
O08···C4 | 3.823 (12) | H3A···C3 | 2.064 (6) |
O08···H4C | 3.014 (5) | H3A···O3 | 3.134 (5) |
N1···C1L | 2.415 (8) | H3A···O4 | 2.434 (6) |
N1···H1LA | 2.593 (5) | H3A···C4 | 3.861 (10) |
N1···H1LB | 2.592 (4) | C3B···H3G | 2.103 (6) |
N1···H1LC | 3.863 (5) | C3B···O3G | 2.404 (7) |
N1···H1LC | 3.252 (4) | C3B···H30 | 3.107 (6) |
N1···C1R | 3.946 (8) | C3B···C3D | 2.414 (9) |
N1···C1R | 2.465 (8) | C3B···H3DA | 3.219 (6) |
N1···H1RA | 2.667 (4) | C3B···H3DB | 2.853 (6) |
N1···H1RB | 2.995 (4) | C3B···C3 | 2.517 (9) |
N1···H1RB | 3.289 (4) | C3B···O3 | 3.279 (8) |
N1···H1RC | 2.642 (4) | C3B···O4 | 3.132 (8) |
N1···C1 | 2.447 (7) | C3B···C4 | 4.372 (12) |
N1···O1 | 3.681 (6) | H3BA···H3BB | 1.5782 (2) |
N1···O1 | 3.535 (6) | H3BA···C3G | 2.095 (6) |
N1···N2 | 2.811 (6) | H3BA···H3G | 2.857 (2) |
N1···H2 | 2.572 (5) | H3BA···O3G | 2.458 (4) |
N1···C2A | 4.177 (7) | H3BA···H30 | 3.198 (2) |
H1···C1A | 2.044 (5) | H3BA···C3D | 2.818 (7) |
H1···C1A | 4.013 (5) | H3BA···H3DB | 2.9421 (9) |
H1···C1L | 3.904 (7) | H3BA···C3 | 3.289 (6) |
H1···C1L | 2.448 (7) | H3BA···O4 | 3.715 (6) |
H1···H1LA | 2.4510 (4) | H3BB···C3G | 2.094 (6) |
H1···H1LB | 2.4244 (3) | H3BB···H3G | 2.2967 (15) |
H1···H1LC | 3.082 (2) | H3BB···O3G | 2.848 (5) |
H1···H1LC | 3.3868 (9) | H3BB···H30 | 3.5978 (11) |
H1···C1R | 3.082 (7) | H3BB···C3D | 3.234 (7) |
H1···C1R | 3.615 (7) | H3BB···C3 | 2.534 (6) |
H1···H1RA | 3.415 (2) | H3BB···O3 | 3.274 (5) |
H1···H1RB | 2.7027 (6) | H3BB···O4 | 2.872 (6) |
H1···H1RC | 3.0705 (16) | H3BB···C4 | 3.932 (10) |
H1···C1 | 3.927 (5) | C3G···H30 | 1.846 (6) |
H1···C1 | 3.079 (5) | C3G···H3DA | 2.083 (6) |
H1···O1 | 3.313 (4) | C3G···H3DB | 2.083 (6) |
H1···N2 | 3.236 (4) | C3G···C3 | 3.271 (8) |
H1···H2 | 2.7824 (4) | C3G···O3 | 3.544 (8) |
H1···H3DB | 3.6241 (15) | C3G···O4 | 4.249 (8) |
C1A···H1LA | 2.061 (5) | H3G···O3G | 1.979 (5) |
C1A···H1LB | 2.061 (5) | H3G···H30 | 2.2735 (3) |
C1A···H1LC | 2.061 (5) | H3G···C3D | 2.091 (7) |
C1A···H1RA | 2.052 (5) | H3G···H3DA | 2.2709 (4) |
C1A···H1RB | 2.052 (5) | H3G···H3DB | 2.8358 (5) |
C1A···H1RC | 2.051 (5) | H3G···C3 | 3.232 (6) |
C1A···O1 | 3.949 (6) | H3G···O3 | 3.218 (5) |
C1A···O1 | 2.436 (6) | O3G···C3D | 2.409 (8) |
C1A···N2 | 2.452 (6) | O3G···H3DA | 2.895 (5) |
C1A···H2 | 3.918 (5) | O3G···H3DB | 2.449 (5) |
C1A···H2 | 2.528 (5) | H30···C3D | 2.468 (7) |
C1A···C2A | 3.848 (7) | H30···H3DA | 2.7249 (4) |
C1A···C2L | 4.385 (8) | H30···H3DB | 2.4038 (4) |
C1A···H2RC | 3.980 (5) | H30···C3 | 3.779 (6) |
C1A···C3D | 4.150 (8) | H30···O4 | 3.846 (6) |
C1A···H3DB | 3.429 (5) | C3D···C3 | 3.439 (9) |
C1L···C1R | 2.514 (10) | C3D···O3 | 3.603 (8) |
C1L···H1RA | 3.340 (7) | H3DA···H3DB | 1.5788 (6) |
C1L···H1RB | 2.700 (7) | H3DA···C3 | 3.864 (6) |
C1L···H1RC | 2.694 (7) | H3DA···O3 | 3.721 (5) |
C1L···C1 | 2.494 (8) | C3···C4 | 2.357 (12) |
C1L···O1 | 3.359 (7) | C3···H4A | 3.151 (6) |
C1L···O1 | 3.492 (7) | C3···H4B | 2.623 (6) |
C1L···N2 | 3.067 (7) | C3···H4C | 2.557 (6) |
C1L···H2 | 2.891 (6) | O3···O4 | 2.241 (7) |
C1L···C2 | 4.219 (9) | O3···C4 | 2.662 (12) |
C1L···O2 | 4.306 (8) | O3···C4 | 3.813 (13) |
C1L···N3 | 3.861 (8) | O3···H4A | 3.603 (5) |
C1L···C3A | 3.679 (9) | O3···H4A | 2.861 (5) |
C1L···H3A | 2.999 (6) | O3···H4B | 2.674 (5) |
C1L···C3B | 3.901 (9) | O3···H4C | 2.583 (5) |
C1L···H3BA | 3.241 (6) | O4···H4A | 1.980 (6) |
C1L···H30 | 4.027 (7) | O4···H4B | 1.980 (6) |
C1L···C3D | 4.335 (10) | O4···H4C | 1.980 (6) |
C1L···C3D | 3.703 (9) | H4A···H4B | 1.5683 (4) |
C1L···H3DA | 3.630 (6) | H4A···H4C | 1.5691 (12) |
C1L···H3DB | 3.906 (7) | H4B···H4C | 1.5683 (3) |
C1L···H3DB | 2.913 (7) | O12···H12A1 | 1.994 (6) |
H1LA···H1LB | 1.5675 (2) | O12···H12B1 | 1.994 (6) |
H1LA···H1LC | 1.5672 (8) | O12···C131 | 2.32 (2) |
H1LA···C1R | 3.338 (7) | O12···H13A1 | 2.236 (6) |
H1LA···H1RB | 3.570 (2) | O12···H13B1 | 2.918 (6) |
H1LA···H1RC | 3.5675 (9) | O12···H13C1 | 2.988 (6) |
H1LA···C1 | 2.648 (5) | O12···H12A2 | 1.992 (6) |
H1LA···C1 | 3.613 (5) | O12···H12B2 | 1.991 (7) |
H1LA···O1 | 3.671 (4) | O12···C132 | 2.26 (4) |
H1LA···O1 | 2.577 (4) | O12···H13A2 | 2.186 (6) |
H1LA···N2 | 2.777 (4) | O12···H13B2 | 2.784 (6) |
H1LA···H2 | 2.3944 (4) | O12···H13C2 | 3.003 (6) |
H1LA···C2 | 3.407 (5) | H12···C121 | 1.929 (12) |
H1LA···O2 | 3.587 (4) | H12···H12A1 | 2.0895 (4) |
H1LA···N3 | 3.214 (5) | H12···H12B1 | 2.6647 (3) |
H1LA···C3A | 3.346 (6) | H12···C131 | 2.75 (2) |
H1LA···H3A | 2.7673 (4) | H12···H13A1 | 2.6450 (9) |
H1LA···C3B | 3.798 (6) | H12···H13B1 | 3.0893 (5) |
H1LA···H3BA | 3.3222 (7) | H12···H13C1 | 3.5693 (6) |
H1LA···H30 | 3.5984 (6) | H12···C122 | 1.91 (2) |
H1LA···C3D | 3.751 (7) | H12···H12A2 | 2.6809 (10) |
H1LA···C3D | 3.248 (7) | H12···H12B2 | 2.1011 (5) |
H1LA···H3DA | 2.9675 (4) | H12···C132 | 2.61 (4) |
H1LA···H3DB | 3.317 (2) | H12···H13A2 | 2.3569 (4) |
H1LA···H3DB | 2.6417 (8) | H12···H13B2 | 3.3335 (5) |
H1LB···H1LC | 1.5674 (6) | H12···H13C2 | 3.1621 (5) |
H1LB···C1R | 2.702 (7) | C121···H13A1 | 1.991 (14) |
H1LB···H1RA | 3.5731 (14) | C121···H13B1 | 1.992 (14) |
H1LB···H1RB | 2.984 (2) | C121···H13C1 | 1.990 (13) |
H1LB···H1RC | 2.5289 (9) | H12A1···H12B1 | 1.5762 (4) |
H1LB···C1 | 3.325 (5) | H12A1···C131 | 2.01 (3) |
H1LB···O1 | 3.927 (4) | H12A1···H13A1 | 2.6580 (19) |
H1LB···N2 | 3.915 (4) | H12A1···H13B1 | 2.1141 (7) |
H1LB···N3 | 3.733 (5) | H12A1···H13C1 | 2.6052 (14) |
H1LB···C3A | 3.408 (6) | H12B1···C131 | 2.01 (3) |
H1LB···H3A | 2.8705 (4) | H12B1···H13A1 | 2.6051 (8) |
H1LB···C3B | 3.271 (6) | H12B1···H13B1 | 2.6586 (4) |
H1LB···H3BA | 2.4812 (9) | H12B1···H13C1 | 2.1134 (6) |
H1LB···C3D | 3.989 (7) | H13A1···H13B1 | 1.5684 (7) |
H1LB···H3DB | 3.580 (3) | H13A1···H13C1 | 1.5676 (2) |
H1LC···C1R | 2.697 (7) | H13B1···H13C1 | 1.5678 (4) |
H1LC···H1RA | 3.5720 (6) | C122···H13A2 | 2.01 (3) |
H1LC···H1RB | 2.5301 (9) | C122···H13B2 | 2.00 (3) |
H1LC···H1RC | 2.9682 (5) | C122···H13C2 | 2.00 (3) |
H1LC···C1 | 2.692 (5) | H12A2···H12B2 | 1.5808 (3) |
H1LC···O1 | 3.241 (4) | H12A2···C132 | 2.03 (4) |
H1LC···N2 | 3.397 (4) | H12A2···H13A2 | 2.718 (2) |
H1LC···H2 | 3.3921 (6) | H12A2···H13B2 | 2.1529 (10) |
H1LC···C3A | 3.698 (6) | H12A2···H13C2 | 2.5694 (12) |
H1LC···H3A | 2.8457 (11) | H12B2···C132 | 2.03 (5) |
H1LC···H3BA | 3.5075 (17) | H12B2···H13A2 | 2.5612 (13) |
H1LC···O3G | 3.932 (5) | H12B2···H13B2 | 2.7252 (4) |
H1LC···H30 | 3.5301 (6) | H12B2···H13C2 | 2.1569 (7) |
H1LC···C3D | 3.402 (7) | H13A2···H13B2 | 1.5670 (6) |
H1LC···H3DA | 3.5689 (4) | H13A2···H13C2 | 1.5680 (3) |
H1LC···H3DB | 2.4943 (3) | H13B2···H13C2 | 1.5679 (3) |
C02—C01—C06 | 120.6 (7) | H2RB—C2R—H2RC | 109.5 |
C02—C01—H01 | 119.7 | O2—C2—N3 | 119.1 (5) |
C06—C01—H01 | 119.7 | O2—C2—C2A | 117.7 (5) |
C03—C02—C01 | 121.6 (9) | N3—C2—C2A | 122.7 (4) |
C03—C02—H02 | 119.2 | C2—N3—C3A | 119.2 (4) |
C01—C02—H02 | 119.2 | C2—N3—C3D | 128.0 (5) |
C02—C03—C04 | 119.6 (8) | C3A—N3—C3D | 112.8 (4) |
C02—C03—H03 | 120.2 | N3—C3A—C3 | 109.6 (5) |
C04—C03—H03 | 120.2 | N3—C3A—C3B | 104.3 (4) |
C05—C04—C03 | 118.7 (9) | C3—C3A—C3B | 112.1 (5) |
C05—C04—H04 | 120.7 | N3—C3A—H3A | 110.2 |
C03—C04—H04 | 120.7 | C3—C3A—H3A | 110.2 |
C04—C05—C06 | 122.0 (9) | C3B—C3A—H3A | 110.2 |
C04—C05—H05 | 119.0 | C3A—C3B—C3G | 104.8 (4) |
C06—C05—H05 | 119.0 | C3A—C3B—H3BA | 110.8 |
C05—C06—C01 | 117.5 (7) | C3G—C3B—H3BA | 110.8 |
C05—C06—C07 | 121.0 (6) | C3A—C3B—H3BB | 110.8 |
C01—C06—C07 | 121.5 (6) | C3G—C3B—H3BB | 110.8 |
O01—C07—C06 | 111.2 (4) | H3BA—C3B—H3BB | 108.9 |
O01—C07—H07A | 109.4 | O3G—C3G—C3D | 110.5 (5) |
C06—C07—H07A | 109.4 | O3G—C3G—C3B | 109.3 (5) |
O01—C07—H07B | 109.4 | C3D—C3G—C3B | 103.6 (5) |
C06—C07—H07B | 109.4 | O3G—C3G—H3G | 111.1 |
H07A—C07—H07B | 108.0 | C3D—C3G—H3G | 111.1 |
C08—O01—C07 | 117.6 (5) | C3B—C3G—H3G | 111.1 |
O08—C08—N1 | 125.8 (5) | C3G—O3G—H12 | 115.8 |
O08—C08—O01 | 122.5 (5) | C3G—O3G—H30 | 109.5 |
N1—C08—O01 | 111.7 (5) | H12—O3G—H30 | 91.3 |
C08—N1—C1A | 121.2 (4) | N3—C3D—C3G | 104.0 (5) |
C08—N1—H1 | 119.4 | N3—C3D—H3DA | 111.0 |
C1A—N1—H1 | 119.4 | C3G—C3D—H3DA | 111.0 |
N1—C1A—C1R | 110.4 (4) | N3—C3D—H3DB | 110.9 |
N1—C1A—C1 | 108.6 (4) | C3G—C3D—H3DB | 110.9 |
C1R—C1A—C1 | 111.1 (4) | H3DA—C3D—H3DB | 109.0 |
N1—C1A—C1L | 106.6 (4) | O3—C3—O4 | 123.9 (6) |
C1R—C1A—C1L | 111.0 (5) | O3—C3—C3A | 125.5 (5) |
C1—C1A—C1L | 109.0 (4) | O4—C3—C3A | 110.6 (5) |
C1A—C1L—H1LA | 109.5 | C3—O4—C4 | 116.6 (6) |
C1A—C1L—H1LB | 109.5 | O4—C4—H4A | 109.5 |
H1LA—C1L—H1LB | 109.5 | O4—C4—H4B | 109.5 |
C1A—C1L—H1LC | 109.5 | H4A—C4—H4B | 109.5 |
H1LA—C1L—H1LC | 109.5 | O4—C4—H4C | 109.5 |
H1LB—C1L—H1LC | 109.5 | H4A—C4—H4C | 109.5 |
C1A—C1R—H1RA | 109.5 | H4B—C4—H4C | 109.5 |
C1A—C1R—H1RB | 109.5 | C121—O12—C122 | 47.5 (13) |
H1RA—C1R—H1RB | 109.5 | C121—O12—H12 | 107.9 |
C1A—C1R—H1RC | 109.5 | C122—O12—H12 | 107.1 |
H1RA—C1R—H1RC | 109.5 | O12—C121—C131 | 106.5 (13) |
H1RB—C1R—H1RC | 109.5 | O12—C121—H12A1 | 110.4 |
O1—C1—N2 | 121.2 (5) | C131—C121—H12A1 | 110.4 |
O1—C1—C1A | 120.7 (4) | O12—C121—H12B1 | 110.4 |
N2—C1—C1A | 118.0 (4) | C131—C121—H12B1 | 110.4 |
C1—N2—C2A | 123.5 (4) | H12A1—C121—H12B1 | 108.6 |
C1—N2—H2 | 118.2 | C121—C131—H13A1 | 109.5 |
C2A—N2—H2 | 118.2 | C121—C131—H13B1 | 109.5 |
N2—C2A—C2L | 109.4 (4) | H13A1—C131—H13B1 | 109.5 |
N2—C2A—C2 | 112.5 (4) | C121—C131—H13C1 | 109.5 |
C2L—C2A—C2 | 109.9 (5) | H13A1—C131—H13C1 | 109.5 |
N2—C2A—C2R | 108.4 (4) | H13B1—C131—H13C1 | 109.5 |
C2L—C2A—C2R | 109.9 (5) | O12—C122—C132 | 103 (2) |
C2—C2A—C2R | 106.6 (4) | O12—C122—H12A2 | 111.2 |
C2A—C2L—H2LA | 109.5 | C132—C122—H12A2 | 111.2 |
C2A—C2L—H2LB | 109.5 | O12—C122—H12B2 | 111.2 |
H2LA—C2L—H2LB | 109.5 | C132—C122—H12B2 | 111.2 |
C2A—C2L—H2LC | 109.5 | H12A2—C122—H12B2 | 109.1 |
H2LA—C2L—H2LC | 109.5 | C122—C132—H13A2 | 109.5 |
H2LB—C2L—H2LC | 109.5 | C122—C132—H13B2 | 109.5 |
C2A—C2R—H2RA | 109.5 | H13A2—C132—H13B2 | 109.5 |
C2A—C2R—H2RB | 109.5 | C122—C132—H13C2 | 109.5 |
H2RA—C2R—H2RB | 109.5 | H13A2—C132—H13C2 | 109.5 |
C2A—C2R—H2RC | 109.5 | H13B2—C132—H13C2 | 109.5 |
H2RA—C2R—H2RC | 109.5 | ||
C06—C01—C02—C03 | 2.4 (14) | C2R—C2A—C2—O2 | 98.0 (6) |
C01—C02—C03—C04 | −1.6 (15) | N2—C2A—C2—N3 | 45.2 (7) |
C02—C03—C04—C05 | −0.2 (14) | C2L—C2A—C2—N3 | 167.3 (5) |
C03—C04—C05—C06 | 1.2 (13) | C2R—C2A—C2—N3 | −73.6 (6) |
C04—C05—C06—C01 | −0.4 (11) | O2—C2—N3—C3A | −3.3 (7) |
C04—C05—C06—C07 | 177.0 (7) | C2A—C2—N3—C3A | 168.1 (5) |
C02—C01—C06—C05 | −1.4 (11) | O2—C2—N3—C3D | 175.8 (6) |
C02—C01—C06—C07 | −178.8 (7) | C2A—C2—N3—C3D | −12.8 (9) |
C05—C06—C07—O01 | −80.6 (7) | C2—N3—C3A—C3 | −67.1 (6) |
C01—C06—C07—O01 | 96.7 (7) | C2—N3—C3A—C3B | 172.7 (5) |
C06—C07—O01—C08 | 98.8 (6) | C3—C3A—C3B—C3G | −94.5 (5) |
C07—O01—C08—O08 | 5.7 (8) | C3A—C3B—C3G—O3G | −150.3 (5) |
C07—O01—C08—N1 | −174.3 (5) | C3D—N3—C3A—C3 | 113.7 (6) |
O08—C08—N1—C1A | 12.4 (9) | C3D—C3G—O3G—H12 | −52.1 |
O01—C08—N1—C1A | −167.6 (4) | C3B—C3G—O3G—H12 | 61.3 |
C08—N1—C1A—C1R | 62.3 (7) | C2—N3—C3D—C3G | 167.0 (5) |
C08—N1—C1A—C1 | −59.7 (6) | O3G—C3G—C3D—N3 | 145.0 (5) |
C08—N1—C1A—C1L | −177.0 (5) | N3—C3A—C3—O3 | −24.8 (8) |
N1—C1A—C1—O1 | 139.0 (5) | C3B—C3A—C3—O3 | 90.6 (7) |
C1R—C1A—C1—O1 | 17.3 (7) | N3—C3A—C3—O4 | 158.5 (5) |
C1L—C1A—C1—O1 | −105.3 (6) | C3B—C3A—C3—O4 | −86.1 (6) |
N1—C1A—C1—N2 | −44.7 (6) | O3—C3—O4—C4 | −3.0 (10) |
C1R—C1A—C1—N2 | −166.4 (5) | C3A—C3—O4—C4 | 173.8 (7) |
C1L—C1A—C1—N2 | 71.0 (6) | C122—O12—C121—C131 | −1 (2) |
O1—C1—N2—C2A | −11.5 (7) | C121—O12—C122—C132 | 11 (3) |
C1A—C1—N2—C2A | 172.2 (4) | N3—C3A—C3B—C3G | 24.1 (6) |
C1—N2—C2A—C2L | −64.4 (6) | C3A—C3B—C3G—C3D | −32.5 (6) |
C1—N2—C2A—C2 | 58.1 (6) | C3D—N3—C3A—C3B | −6.5 (6) |
C1—N2—C2A—C2R | 175.7 (5) | C3B—C3G—C3D—N3 | 28.0 (6) |
N2—C2A—C2—O2 | −143.3 (5) | C3A—N3—C3D—C3G | −13.9 (7) |
C2L—C2A—C2—O2 | −21.1 (7) |
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1···O12i | 0.86 | 2.27 | 3.003 (7) | 142 |
N2—H2···O1i | 0.86 | 2.23 | 3.045 (5) | 157 |
O3G—H30···O2i | 0.82 | 1.98 | 2.700 (6) | 147 |
O12—H12···O3G | 0.92 | 1.96 | 2.874 (8) | 171 |
Symmetry code: (i) y−1, −x+1, z−1/4. |