Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804006518/wn6230sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804006518/wn6230Isup2.hkl |
CCDC reference: 238813
Key indicators
- Single-crystal X-ray study
- T = 105 K
- Mean (C-C) = 0.007 Å
- Disorder in solvent or counterion
- R factor = 0.053
- wR factor = 0.139
- Data-to-parameter ratio = 10.4
checkCIF/PLATON results
No syntax errors found
Alert level A PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) ....... 16
Author Response: These are disordered C atoms with occupancy < 0.7 for which an anisotropic refinement was not permissable. The reflections-to-parameters ratio is also quite low already and should not be impaired by adding further thermal parameters. |
PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.18 Ratio
Author Response: Some terminal C atoms in disordered side chains have high isotropic U-values, see Fig. 1. |
PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 6.00 Ratio
Author Response: Same as above for H atoms. |
PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??) >H12D
Author Response: Checking error, the C10D-H12D distance is fixed to 0.98 Ang. |
PLAT432_ALERT_2_A Short Inter X...Y Contact C9D .. C20C .. 2.79 Ang.
Author Response: Both atoms belong to disordered side chains. |
PLAT432_ALERT_2_A Short Inter X...Y Contact C10D .. C20C .. 1.98 Ang.
Author Response: Both atoms belong to disordered side chains. |
Alert level B PLAT063_ALERT_3_B Crystal Probably too Large for Beam Size ....... 0.95 mm
Author Response: This is no problem for a light atom structure, see Gorbitz, Acta Cryst. B55 (1999) 1090-98. |
PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.11 Ratio
Author Response: Same as above for H atoms. |
PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.30 Ratio
Author Response: Same as above for H atoms. |
PLAT301_ALERT_3_B Main Residue Disorder ......................... 29.00 Perc. PLAT432_ALERT_2_B Short Inter X...Y Contact C10B .. C35B .. 2.90 Ang.
Author Response: Both atoms belong to disordered side chains. |
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.822 0.992 Tmin' and Tmax expected: 0.924 0.992 RR' = 0.890 Please check that your absorption correction is appropriate. PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.25 Ratio PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.89 PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.25 Ratio
Author Response: Some terminal C atoms in disordered side chains have high isotropic U-values, see Fig. 1. |
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.42 Ratio
Author Response: Some terminal C atoms in disordered side chains have high isotropic U-values, see Fig. 1. |
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.02 Ratio
Author Response: Some terminal C atoms in disordered side chains have high isotropic U-values, see Fig. 1. |
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.72 Ratio
Author Response: Same as above for H atoms. |
PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C29A PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.13 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 1.00 Perc. PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... <O1H PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT417_ALERT_2_C Short Inter D-H..H-D H1C .. H2G .. 2.13 Ang. PLAT417_ALERT_2_C Short Inter D-H..H-D H2E .. H4A .. 2.10 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C4A .. O1H .. 2.93 Ang.
Author Response: Both atoms belong to disordered side chains. |
PLAT433_ALERT_4_C Short Inter X...Y Contact C34D .. C35D .. 2.78 Ang. PLAT721_ALERT_1_C Bond Calc 0.99102, Rep 0.98000 Dev... 0.01 Ang. C35D -H55D 1.555 1.555 PLAT722_ALERT_1_C Angle Calc 108.42, Rep 109.50 Dev... 1.08 Deg. C33D -C35D -H55D 1.555 1.555 1.555 PLAT722_ALERT_1_C Angle Calc 110.73, Rep 109.50 Dev... 1.23 Deg. H54D -C35D -H56D 1.555 1.555 1.555 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 C12 H23.50 N2 O3 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 8 O
Alert level G CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: check formula stoichiometry or atom site occupancies. From the CIF: _cell_formula_units_Z 24 From the CIF: _chemical_formula_sum C12 H25.50 N2 O3.76 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 288.00 288.06 -0.06 H 612.00 612.12 -0.12 N 48.00 48.00 0.00 O 90.24 90.28 -0.04 REFLT03_ALERT_4_G 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. From the CIF: _diffrn_reflns_theta_max 27.10 From the CIF: _reflns_number_total 7027 Count of symmetry unique reflns 7057 Completeness (_total/calc) 99.57% 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
6 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 25 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 15 ALERT type 2 Indicator that the structure model may be wrong or deficient 9 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
C12H24N2O3·0.75H2O | Dx = 1.124 Mg m−3 |
Mr = 258.01 | Mo Kα radiation, λ = 0.71073 Å |
Hexagonal, P62 | Cell parameters from 8248 reflections |
a = 29.633 (7) Å | θ = 1.4–27.1° |
c = 12.035 (3) Å | µ = 0.08 mm−1 |
V = 9152 (4) Å3 | T = 105 K |
Z = 24 | Flat needle, colorless |
F(000) = 3398 | 0.95 × 0.25 × 0.10 mm |
Siemens SMART CCD diffractometer | 7027 independent reflections |
Radiation source: fine-focus sealed tube | 5101 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.084 |
Detector resolution: 8.3 pixels mm-1 | θmax = 27.1°, θmin = 1.4° |
Sets of exposures each taken over 0.3° ω rotation scans | h = −33→37 |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | k = −37→36 |
Tmin = 0.822, Tmax = 0.992 | l = −15→15 |
54361 measured reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.053 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.139 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.06 | w = 1/[σ2(Fo2) + (0.065P)2 + 3.8347P] where P = (Fo2 + 2Fc2)/3 |
7027 reflections | (Δ/σ)max = 0.002 |
678 parameters | Δρmax = 0.35 e Å−3 |
306 restraints | Δρmin = −0.33 e Å−3 |
Refinement. Data were collected by measuring three sets of exposures with the detector set at 2θ = 28°, crystal-to-detector distance 5.00 cm. Heavy atoms were refined anisotropically, except disordered side chain C atoms with occupancy < 0.8 which were refined isotropically. In addition to the three water molecules with full occupancy, a fourth water site was also identified (not shown in illustrations). The occupancy was very low, 0.046 (6), for a fixed isotropic U-value of 0.20 Refinement of F2 against ALL reflections. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
O1A | 0.48956 (11) | 0.27393 (12) | 0.2363 (2) | 0.0352 (7) | |
O2A | 0.54860 (12) | 0.30360 (16) | −0.1374 (3) | 0.0522 (10) | |
O3A | 0.61952 (11) | 0.31412 (14) | −0.0521 (3) | 0.0410 (8) | |
N1A | 0.38169 (12) | 0.23815 (12) | 0.2109 (3) | 0.0234 (7) | |
H1A | 0.3786 | 0.2065 | 0.2032 | 0.035* | |
H2A | 0.3508 | 0.2360 | 0.1968 | 0.035* | |
H3A | 0.3916 | 0.2496 | 0.2808 | 0.035* | |
N2A | 0.49064 (12) | 0.26497 (13) | 0.0501 (3) | 0.0275 (8) | |
H4A | 0.4729 | 0.2603 | −0.0115 | 0.033* | |
C1A | 0.42158 (14) | 0.27531 (15) | 0.1313 (3) | 0.0232 (8) | |
H11A | 0.4082 | 0.2658 | 0.0536 | 0.028* | |
C2A | 0.43186 (16) | 0.33018 (15) | 0.1578 (4) | 0.0289 (9) | |
H21A | 0.4452 | 0.3391 | 0.2349 | 0.035* | |
H22A | 0.3984 | 0.3300 | 0.1547 | 0.035* | |
C3A | 0.4708 (2) | 0.37284 (18) | 0.0796 (4) | 0.0435 (12) | |
H31A | 0.5038 | 0.3714 | 0.0797 | 0.052* | |
C4A | 0.4509 (3) | 0.3653 (2) | −0.0390 (5) | 0.0638 (17) | |
H41A | 0.4756 | 0.3947 | −0.0846 | 0.096* | |
H42A | 0.4169 | 0.3635 | −0.0399 | 0.096* | |
H43A | 0.4472 | 0.3329 | −0.0688 | 0.096* | |
C5A | 0.4830 (2) | 0.42636 (19) | 0.1250 (6) | 0.0582 (15) | |
H51A | 0.4948 | 0.4299 | 0.2023 | 0.087* | |
H52A | 0.4515 | 0.4293 | 0.1219 | 0.087* | |
H53A | 0.5105 | 0.4540 | 0.0799 | 0.087* | |
C6A | 0.47111 (15) | 0.27130 (16) | 0.1446 (3) | 0.0255 (9) | |
C7A | 0.53994 (15) | 0.26535 (13) | 0.0435 (4) | 0.0285 (9)* | 0.484 (17) |
H71A | 0.5606 | 0.2833 | 0.1114 | 0.034* | 0.484 (17) |
C8A | 0.5353 (5) | 0.2100 (3) | 0.0378 (7) | 0.0402 (16)* | 0.484 (17) |
H81A | 0.5715 | 0.2163 | 0.0299 | 0.048* | 0.484 (17) |
C9A | 0.5053 (5) | 0.1787 (3) | −0.0630 (7) | 0.042 (3)* | 0.484 (17) |
H91A | 0.5177 | 0.2017 | −0.1290 | 0.050* | 0.484 (17) |
H92A | 0.4680 | 0.1673 | −0.0527 | 0.050* | 0.484 (17) |
C10A | 0.5104 (5) | 0.1308 (3) | −0.0861 (9) | 0.043 (3)* | 0.484 (17) |
H12A | 0.4901 | 0.1128 | −0.1522 | 0.064* | 0.484 (17) |
H13A | 0.4974 | 0.1072 | −0.0221 | 0.064* | 0.484 (17) |
H14A | 0.5471 | 0.1416 | −0.0987 | 0.064* | 0.484 (17) |
C11A | 0.5142 (5) | 0.1807 (3) | 0.1486 (8) | 0.029 (3)* | 0.484 (17) |
H15A | 0.5358 | 0.2025 | 0.2100 | 0.043* | 0.484 (17) |
H16A | 0.5151 | 0.1482 | 0.1469 | 0.043* | 0.484 (17) |
H17A | 0.4782 | 0.1729 | 0.1593 | 0.043* | 0.484 (17) |
C17A | 0.53994 (15) | 0.26535 (13) | 0.0435 (4) | 0.0285 (9)* | 0.240 (18) |
H72A | 0.5605 | 0.2853 | 0.1100 | 0.034* | 0.240 (18) |
C18A | 0.5424 (9) | 0.2142 (5) | 0.0422 (12) | 0.0402 (16)* | 0.240 (18) |
H82A | 0.5790 | 0.2236 | 0.0602 | 0.048* | 0.240 (18) |
C19A | 0.5304 (12) | 0.1912 (8) | −0.0750 (13) | 0.055 (8)* | 0.240 (18) |
H93A | 0.4929 | 0.1769 | −0.0906 | 0.066* | 0.240 (18) |
H94A | 0.5504 | 0.2193 | −0.1294 | 0.066* | 0.240 (18) |
C20A | 0.5439 (13) | 0.1485 (9) | −0.0899 (19) | 0.063 (9)* | 0.240 (18) |
H23A | 0.5333 | 0.1333 | −0.1643 | 0.094* | 0.240 (18) |
H24A | 0.5255 | 0.1213 | −0.0339 | 0.094* | 0.240 (18) |
H25A | 0.5815 | 0.1631 | −0.0812 | 0.094* | 0.240 (18) |
C21A | 0.5069 (16) | 0.1764 (7) | 0.133 (2) | 0.076 (16)* | 0.240 (18) |
H26A | 0.5127 | 0.1467 | 0.1375 | 0.115* | 0.240 (18) |
H27A | 0.4704 | 0.1640 | 0.1137 | 0.115* | 0.240 (18) |
H28A | 0.5150 | 0.1945 | 0.2044 | 0.115* | 0.240 (18) |
C27A | 0.53994 (15) | 0.26535 (13) | 0.0435 (4) | 0.0285 (9)* | 0.278 (8) |
H73A | 0.5606 | 0.2838 | 0.1111 | 0.034* | 0.278 (8) |
C28A | 0.5215 (4) | 0.2060 (3) | 0.0582 (11) | 0.0402 (16)* | 0.278 (8) |
H83A | 0.5077 | 0.1963 | 0.1356 | 0.048* | 0.278 (8) |
C29A | 0.5677 (5) | 0.1968 (5) | 0.0490 (11) | 0.034 (4)* | 0.278 (8) |
H95A | 0.5985 | 0.2263 | 0.0839 | 0.041* | 0.278 (8) |
H96A | 0.5596 | 0.1648 | 0.0908 | 0.041* | 0.278 (8) |
C30A | 0.5808 (7) | 0.1910 (9) | −0.0702 (13) | 0.060 (6)* | 0.278 (8) |
H33A | 0.6110 | 0.1860 | −0.0712 | 0.090* | 0.278 (8) |
H34A | 0.5889 | 0.2226 | −0.1121 | 0.090* | 0.278 (8) |
H35A | 0.5509 | 0.1609 | −0.1043 | 0.090* | 0.278 (8) |
C31A | 0.4765 (5) | 0.1722 (4) | −0.0205 (15) | 0.042 (5)* | 0.278 (8) |
H36A | 0.4482 | 0.1798 | −0.0096 | 0.063* | 0.278 (8) |
H37A | 0.4637 | 0.1353 | −0.0048 | 0.063* | 0.278 (8) |
H38A | 0.4887 | 0.1799 | −0.0976 | 0.063* | 0.278 (8) |
C12A | 0.57101 (16) | 0.29686 (17) | −0.0574 (3) | 0.0309 (10) | |
O1B | 0.59416 (11) | 0.33246 (11) | 0.5624 (2) | 0.0284 (6) | |
O2B | 0.41562 (11) | 0.26452 (11) | 0.4436 (2) | 0.0286 (6) | |
O3B | 0.40642 (11) | 0.26629 (12) | 0.6275 (2) | 0.0308 (7) | |
N1B | 0.63851 (12) | 0.29863 (12) | 0.4150 (3) | 0.0234 (7) | |
H1B | 0.6478 | 0.2775 | 0.3744 | 0.035* | |
H2B | 0.6470 | 0.2986 | 0.4899 | 0.035* | |
H3B | 0.6566 | 0.3327 | 0.3874 | 0.035* | |
N2B | 0.51870 (12) | 0.30200 (12) | 0.4665 (3) | 0.0224 (7) | |
H4B | 0.5033 | 0.2902 | 0.4019 | 0.027* | |
C1B | 0.58149 (15) | 0.27800 (15) | 0.4045 (4) | 0.0272 (9) | 0.710 (10) |
H11B | 0.5723 | 0.2817 | 0.3264 | 0.033* | 0.710 (10) |
C2B | 0.5543 (3) | 0.2188 (2) | 0.4384 (6) | 0.0297 (13)* | 0.710 (10) |
H21B | 0.5175 | 0.2021 | 0.4139 | 0.036* | 0.710 (10) |
H22B | 0.5710 | 0.2027 | 0.3949 | 0.036* | 0.710 (10) |
C3B | 0.5543 (2) | 0.2043 (2) | 0.5591 (7) | 0.0358 (17)* | 0.710 (10) |
H31B | 0.5872 | 0.2319 | 0.5943 | 0.043* | 0.710 (10) |
C4B | 0.5086 (3) | 0.2011 (3) | 0.6224 (7) | 0.0450 (19)* | 0.710 (10) |
H41B | 0.5094 | 0.2345 | 0.6167 | 0.067* | 0.710 (10) |
H42B | 0.5109 | 0.1934 | 0.7007 | 0.067* | 0.710 (10) |
H43B | 0.4760 | 0.1734 | 0.5908 | 0.067* | 0.710 (10) |
C5B | 0.5528 (4) | 0.1526 (4) | 0.5706 (9) | 0.072 (3)* | 0.710 (10) |
H51B | 0.5828 | 0.1544 | 0.5322 | 0.108* | 0.710 (10) |
H52B | 0.5205 | 0.1249 | 0.5376 | 0.108* | 0.710 (10) |
H53B | 0.5540 | 0.1451 | 0.6495 | 0.108* | 0.710 (10) |
C31B | 0.58149 (15) | 0.27800 (15) | 0.4045 (4) | 0.0272 (9) | 0.290 (10) |
H18B | 0.5777 | 0.2903 | 0.3295 | 0.033* | 0.290 (10) |
C32B | 0.5446 (5) | 0.2186 (3) | 0.3998 (12) | 0.0297 (13)* | 0.290 (10) |
H63B | 0.5083 | 0.2113 | 0.3938 | 0.036* | 0.290 (10) |
H64B | 0.5525 | 0.2047 | 0.3322 | 0.036* | 0.290 (10) |
C33B | 0.5493 (6) | 0.1904 (4) | 0.5014 (14) | 0.052 (5)* | 0.290 (10) |
H32B | 0.5871 | 0.2019 | 0.5100 | 0.063* | 0.290 (10) |
C35B | 0.5212 (9) | 0.1327 (5) | 0.4863 (18) | 0.077 (7)* | 0.290 (10) |
H54B | 0.5355 | 0.1239 | 0.4217 | 0.116* | 0.290 (10) |
H55B | 0.4841 | 0.1199 | 0.4744 | 0.116* | 0.290 (10) |
H56B | 0.5257 | 0.1162 | 0.5528 | 0.116* | 0.290 (10) |
C34B | 0.5327 (12) | 0.2055 (8) | 0.6066 (14) | 0.074 (7)* | 0.290 (10) |
H44B | 0.5515 | 0.2435 | 0.6138 | 0.110* | 0.290 (10) |
H45B | 0.5405 | 0.1901 | 0.6705 | 0.110* | 0.290 (10) |
H46B | 0.4951 | 0.1927 | 0.6038 | 0.110* | 0.290 (10) |
C6B | 0.56569 (15) | 0.30759 (15) | 0.4846 (3) | 0.0227 (8) | |
C7B | 0.49254 (15) | 0.31531 (13) | 0.5529 (3) | 0.0234 (8) | 0.565 (14) |
H71B | 0.5027 | 0.3074 | 0.6264 | 0.028* | 0.565 (14) |
C8B | 0.5140 (3) | 0.3756 (2) | 0.5480 (6) | 0.0277 (12)* | 0.565 (14) |
H81B | 0.5526 | 0.3944 | 0.5373 | 0.033* | 0.565 (14) |
C9B | 0.5007 (4) | 0.3920 (3) | 0.6593 (6) | 0.032 (2)* | 0.565 (14) |
H91B | 0.4623 | 0.3756 | 0.6660 | 0.038* | 0.565 (14) |
H92B | 0.5131 | 0.3790 | 0.7213 | 0.038* | 0.565 (14) |
C10B | 0.5251 (4) | 0.4507 (3) | 0.6691 (7) | 0.042 (3)* | 0.565 (14) |
H12B | 0.5165 | 0.4594 | 0.7418 | 0.063* | 0.565 (14) |
H13B | 0.5115 | 0.4635 | 0.6102 | 0.063* | 0.565 (14) |
H14B | 0.5630 | 0.4671 | 0.6618 | 0.063* | 0.565 (14) |
C11B | 0.4875 (4) | 0.3872 (3) | 0.4484 (6) | 0.0333 (15)* | 0.565 (14) |
H15B | 0.4959 | 0.3757 | 0.3790 | 0.050* | 0.565 (14) |
H16B | 0.5003 | 0.4248 | 0.4446 | 0.050* | 0.565 (14) |
H17B | 0.4496 | 0.3685 | 0.4591 | 0.050* | 0.565 (14) |
C17B | 0.49254 (15) | 0.31531 (13) | 0.5529 (3) | 0.0234 (8) | 0.435 (14) |
H72B | 0.5028 | 0.3076 | 0.6265 | 0.028* | 0.435 (14) |
C18B | 0.5026 (5) | 0.3720 (3) | 0.5565 (7) | 0.0277 (12)* | 0.435 (14) |
H82B | 0.5405 | 0.3926 | 0.5746 | 0.033* | 0.435 (14) |
C19B | 0.4778 (5) | 0.3825 (3) | 0.6548 (7) | 0.027 (3)* | 0.435 (14) |
H93B | 0.4892 | 0.3724 | 0.7231 | 0.032* | 0.435 (14) |
H94B | 0.4396 | 0.3597 | 0.6490 | 0.032* | 0.435 (14) |
C20B | 0.4900 (5) | 0.4382 (3) | 0.6675 (9) | 0.039 (3)* | 0.435 (14) |
H23B | 0.4696 | 0.4405 | 0.7293 | 0.059* | 0.435 (14) |
H24B | 0.4809 | 0.4496 | 0.5988 | 0.059* | 0.435 (14) |
H25B | 0.5272 | 0.4607 | 0.6827 | 0.059* | 0.435 (14) |
C21B | 0.5001 (5) | 0.3925 (4) | 0.4430 (7) | 0.0333 (15)* | 0.435 (14) |
H26B | 0.5207 | 0.3851 | 0.3902 | 0.050* | 0.435 (14) |
H27B | 0.5141 | 0.4302 | 0.4472 | 0.050* | 0.435 (14) |
H28B | 0.4638 | 0.3755 | 0.4179 | 0.050* | 0.435 (14) |
C12B | 0.43301 (15) | 0.27893 (15) | 0.5392 (3) | 0.0226 (8) | |
O1C | 0.27149 (12) | 0.23537 (11) | 0.6830 (2) | 0.0283 (7) | |
O2C | 0.22055 (11) | 0.31608 (10) | 0.4111 (2) | 0.0251 (6) | |
O3C | 0.22971 (11) | 0.36952 (10) | 0.5507 (2) | 0.0264 (6) | |
N1C | 0.31112 (13) | 0.18144 (13) | 0.5772 (3) | 0.0248 (7) | |
H1C | 0.3209 | 0.1630 | 0.5330 | 0.037* | |
H2C | 0.2927 | 0.1615 | 0.6357 | 0.037* | |
H3C | 0.3398 | 0.2104 | 0.6021 | 0.037* | |
N2C | 0.27124 (12) | 0.27454 (12) | 0.5207 (3) | 0.0215 (7) | |
H4C | 0.2694 | 0.2714 | 0.4479 | 0.026* | |
C1C | 0.27823 (15) | 0.19681 (15) | 0.5127 (3) | 0.0211 (8) | |
H11C | 0.2959 | 0.2127 | 0.4407 | 0.025* | |
C2C | 0.22437 (15) | 0.15016 (16) | 0.4886 (4) | 0.0268 (9) | |
H21C | 0.2059 | 0.1370 | 0.5601 | 0.032* | |
H22C | 0.2045 | 0.1625 | 0.4444 | 0.032* | |
C3C | 0.22361 (18) | 0.10484 (16) | 0.4269 (4) | 0.0349 (10) | |
H31C | 0.2444 | 0.0930 | 0.4707 | 0.042* | |
C5C | 0.1676 (2) | 0.05925 (19) | 0.4183 (5) | 0.0581 (16) | |
H51C | 0.1677 | 0.0295 | 0.3829 | 0.087* | |
H52C | 0.1468 | 0.0698 | 0.3736 | 0.087* | |
H53C | 0.1525 | 0.0493 | 0.4929 | 0.087* | |
C4C | 0.24772 (19) | 0.12076 (19) | 0.3115 (4) | 0.0440 (12) | |
H41C | 0.2434 | 0.0900 | 0.2717 | 0.066* | |
H42C | 0.2849 | 0.1463 | 0.3184 | 0.066* | |
H43C | 0.2304 | 0.1363 | 0.2701 | 0.066* | |
C6C | 0.27364 (15) | 0.23780 (15) | 0.5810 (3) | 0.0212 (8) | |
C7C | 0.27154 (13) | 0.31975 (13) | 0.5710 (3) | 0.0216 (8) | 0.534 (8) |
H71C | 0.2556 | 0.3088 | 0.6465 | 0.026* | 0.534 (8) |
C8C | 0.3259 (2) | 0.3687 (3) | 0.5866 (7) | 0.0301 (13)* | 0.534 (8) |
H81C | 0.3201 | 0.3956 | 0.6237 | 0.036* | 0.534 (8) |
C9C | 0.3518 (3) | 0.3916 (4) | 0.4753 (7) | 0.0346 (13)* | 0.534 (8) |
H91C | 0.3591 | 0.3662 | 0.4372 | 0.042* | 0.534 (8) |
H92C | 0.3272 | 0.3965 | 0.4283 | 0.042* | 0.534 (8) |
C10C | 0.4020 (3) | 0.4428 (3) | 0.4850 (10) | 0.062 (3)* | 0.534 (8) |
H12C | 0.4164 | 0.4553 | 0.4107 | 0.093* | 0.534 (8) |
H13C | 0.4270 | 0.4381 | 0.5295 | 0.093* | 0.534 (8) |
H14C | 0.3951 | 0.4684 | 0.5211 | 0.093* | 0.534 (8) |
C11C | 0.3585 (3) | 0.3565 (3) | 0.6667 (7) | 0.041 (2)* | 0.534 (8) |
H15C | 0.3391 | 0.3424 | 0.7361 | 0.061* | 0.534 (8) |
H16C | 0.3913 | 0.3885 | 0.6827 | 0.061* | 0.534 (8) |
H17C | 0.3658 | 0.3308 | 0.6328 | 0.061* | 0.534 (8) |
C17C | 0.27154 (13) | 0.31975 (13) | 0.5710 (3) | 0.0216 (8) | 0.466 (8) |
H72C | 0.2579 | 0.3108 | 0.6487 | 0.026* | 0.466 (8) |
C18C | 0.3309 (3) | 0.3624 (3) | 0.5749 (7) | 0.0301 (13)* | 0.466 (8) |
H82C | 0.3502 | 0.3441 | 0.5967 | 0.036* | 0.466 (8) |
C19C | 0.3427 (3) | 0.4034 (3) | 0.6635 (6) | 0.029 (2)* | 0.466 (8) |
H93C | 0.3781 | 0.4332 | 0.6505 | 0.035* | 0.466 (8) |
H94C | 0.3177 | 0.4162 | 0.6552 | 0.035* | 0.466 (8) |
C20C | 0.3396 (5) | 0.3844 (4) | 0.7815 (7) | 0.050 (3)* | 0.466 (8) |
H23C | 0.3464 | 0.4126 | 0.8334 | 0.075* | 0.466 (8) |
H24C | 0.3657 | 0.3737 | 0.7922 | 0.075* | 0.466 (8) |
H25C | 0.3047 | 0.3547 | 0.7953 | 0.075* | 0.466 (8) |
C21C | 0.3508 (4) | 0.3856 (4) | 0.4589 (7) | 0.0346 (13)* | 0.466 (8) |
H26C | 0.3434 | 0.3575 | 0.4063 | 0.052* | 0.466 (8) |
H27C | 0.3885 | 0.4096 | 0.4621 | 0.052* | 0.466 (8) |
H28C | 0.3333 | 0.4045 | 0.4345 | 0.052* | 0.466 (8) |
C12C | 0.23740 (14) | 0.33561 (15) | 0.5049 (3) | 0.0204 (8) | |
O1D | 0.13314 (10) | 0.24271 (11) | 1.0747 (2) | 0.0269 (6) | |
O2D | 0.27490 (11) | 0.24903 (11) | 1.2815 (2) | 0.0291 (7) | |
O3D | 0.29391 (10) | 0.23374 (10) | 1.1114 (2) | 0.0253 (6) | |
N1D | 0.08817 (12) | 0.27774 (13) | 1.2379 (3) | 0.0235 (7) | |
H1D | 0.1152 | 0.3108 | 1.2287 | 0.035* | |
H2D | 0.0677 | 0.2771 | 1.2949 | 0.035* | |
H3D | 0.0690 | 0.2670 | 1.1744 | 0.035* | |
N2D | 0.19550 (12) | 0.26092 (12) | 1.2044 (3) | 0.0224 (7) | |
H4D | 0.2031 | 0.2653 | 1.2757 | 0.027* | |
C1D | 0.10904 (15) | 0.24189 (14) | 1.2641 (3) | 0.0228 (8) | 0.868 (10) |
H11D | 0.1268 | 0.2508 | 1.3380 | 0.027* | 0.868 (10) |
C2D | 0.06418 (18) | 0.18544 (17) | 1.2635 (5) | 0.0273 (14) | 0.868 (10) |
H21D | 0.0492 | 0.1767 | 1.1877 | 0.033* | 0.868 (10) |
H22D | 0.0365 | 0.1826 | 1.3142 | 0.033* | 0.868 (10) |
C3D | 0.0799 (2) | 0.1452 (2) | 1.2989 (9) | 0.0376 (19) | 0.868 (10) |
H31D | 0.1107 | 0.1514 | 1.2532 | 0.045* | 0.868 (10) |
C5D | 0.0354 (2) | 0.0892 (2) | 1.2752 (7) | 0.060 (2) | 0.868 (10) |
H51D | 0.0252 | 0.0862 | 1.1970 | 0.090* | 0.868 (10) |
H52D | 0.0054 | 0.0813 | 1.3225 | 0.090* | 0.868 (10) |
H53D | 0.0474 | 0.0644 | 1.2912 | 0.090* | 0.868 (10) |
C4D | 0.0959 (3) | 0.1508 (3) | 1.4215 (6) | 0.057 (2) | 0.868 (10) |
H41D | 0.1056 | 0.1246 | 1.4402 | 0.086* | 0.868 (10) |
H42D | 0.0666 | 0.1456 | 1.4682 | 0.086* | 0.868 (10) |
H43D | 0.1257 | 0.1857 | 1.4344 | 0.086* | 0.868 (10) |
C31D | 0.10904 (15) | 0.24189 (14) | 1.2641 (3) | 0.0228 (8) | 0.132 (10) |
H18D | 0.1303 | 0.2561 | 1.3332 | 0.027* | 0.132 (10) |
C32D | 0.0637 (8) | 0.1883 (6) | 1.296 (4) | 0.0273 (14) | 0.132 (10) |
H63D | 0.0398 | 0.1738 | 1.2315 | 0.033* | 0.132 (10) |
H64D | 0.0441 | 0.1925 | 1.3576 | 0.033* | 0.132 (10) |
C33D | 0.0811 (14) | 0.1491 (7) | 1.331 (3) | 0.05 (3)* | 0.132 (10) |
H32D | 0.1132 | 0.1682 | 1.3774 | 0.062* | 0.132 (10) |
C34D | 0.0950 (15) | 0.1277 (13) | 1.228 (3) | 0.048 (11)* | 0.132 (10) |
H44D | 0.1211 | 0.1569 | 1.1832 | 0.072* | 0.132 (10) |
H45D | 0.0636 | 0.1072 | 1.1827 | 0.072* | 0.132 (10) |
H46D | 0.1091 | 0.1056 | 1.2510 | 0.072* | 0.132 (10) |
C35D | 0.039 (2) | 0.1047 (13) | 1.401 (4) | 0.10 (2)* | 0.132 (10) |
H54D | 0.0317 | 0.1191 | 1.4667 | 0.150* | 0.132 (10) |
H55D | 0.0523 | 0.0814 | 1.4242 | 0.150* | 0.132 (10) |
H56D | 0.0077 | 0.0851 | 1.3566 | 0.150* | 0.132 (10) |
C6D | 0.14785 (15) | 0.24930 (14) | 1.1719 (3) | 0.0212 (8) | |
C7D | 0.23534 (13) | 0.26652 (12) | 1.1258 (3) | 0.0211 (8) | 0.502 (8) |
H71D | 0.2173 | 0.2435 | 1.0607 | 0.025* | 0.502 (8) |
C8D | 0.2621 (3) | 0.3240 (2) | 1.0848 (6) | 0.0242 (12)* | 0.502 (8) |
H81D | 0.2340 | 0.3325 | 1.0693 | 0.029* | 0.502 (8) |
C9D | 0.2918 (3) | 0.3309 (3) | 0.9764 (6) | 0.033 (2)* | 0.502 (8) |
H91D | 0.3179 | 0.3198 | 0.9878 | 0.039* | 0.502 (8) |
H92D | 0.2671 | 0.3083 | 0.9184 | 0.039* | 0.502 (8) |
C10D | 0.3192 (4) | 0.3872 (3) | 0.9367 (8) | 0.046 (3)* | 0.502 (8) |
H12D | 0.3377 | 0.3901 | 0.8673 | 0.069* | 0.502 (8) |
H13D | 0.3441 | 0.4096 | 0.9933 | 0.069* | 0.502 (8) |
H14D | 0.2934 | 0.3981 | 0.9240 | 0.069* | 0.502 (8) |
C11D | 0.2971 (3) | 0.3611 (3) | 1.1772 (6) | 0.0266 (13)* | 0.502 (8) |
H15D | 0.2763 | 0.3553 | 1.2447 | 0.040* | 0.502 (8) |
H16D | 0.3115 | 0.3973 | 1.1527 | 0.040* | 0.502 (8) |
H17D | 0.3256 | 0.3543 | 1.1929 | 0.040* | 0.502 (8) |
C17D | 0.23534 (13) | 0.26652 (12) | 1.1258 (3) | 0.0211 (8) | 0.498 (8) |
H72D | 0.2176 | 0.2441 | 1.0598 | 0.025* | 0.498 (8) |
C18D | 0.2749 (3) | 0.3232 (2) | 1.0832 (7) | 0.0242 (12)* | 0.498 (8) |
H82D | 0.2988 | 0.3196 | 1.0299 | 0.029* | 0.498 (8) |
C19D | 0.3089 (3) | 0.3594 (3) | 1.1752 (7) | 0.0266 (13)* | 0.498 (8) |
H93D | 0.3278 | 0.3438 | 1.2119 | 0.032* | 0.498 (8) |
H94D | 0.2864 | 0.3627 | 1.2316 | 0.032* | 0.498 (8) |
C20D | 0.3486 (3) | 0.4138 (3) | 1.1322 (8) | 0.040 (3)* | 0.498 (8) |
H23D | 0.3696 | 0.4354 | 1.1943 | 0.061* | 0.498 (8) |
H24D | 0.3301 | 0.4299 | 1.0977 | 0.061* | 0.498 (8) |
H25D | 0.3713 | 0.4108 | 1.0771 | 0.061* | 0.498 (8) |
C21D | 0.2455 (3) | 0.3442 (3) | 1.0163 (7) | 0.032 (2)* | 0.498 (8) |
H26D | 0.2245 | 0.3189 | 0.9588 | 0.048* | 0.498 (8) |
H27D | 0.2705 | 0.3772 | 0.9812 | 0.048* | 0.498 (8) |
H28D | 0.2226 | 0.3499 | 1.0660 | 0.048* | 0.498 (8) |
C12D | 0.27010 (14) | 0.24770 (14) | 1.1788 (3) | 0.0193 (8) | |
O1E | 0.44595 (13) | 0.24571 (16) | 0.8154 (3) | 0.0490 (10) | |
H1E | 0.434 (2) | 0.256 (2) | 0.756 (6) | 0.074* | |
H2E | 0.482 (3) | 0.268 (2) | 0.815 (6) | 0.074* | |
O1F | 0.36296 (12) | 0.18293 (13) | 0.9402 (3) | 0.0362 (7) | |
H1F | 0.356 (2) | 0.157 (2) | 0.985 (5) | 0.054* | |
H2F | 0.391 (2) | 0.194 (2) | 0.897 (5) | 0.054* | |
O1G | 0.21644 (12) | 0.37198 (13) | 0.7760 (3) | 0.0339 (7) | |
H1G | 0.225 (2) | 0.372 (2) | 0.711 (5) | 0.051* | |
H2G | 0.203 (2) | 0.391 (2) | 0.775 (5) | 0.051* | |
O1H | 0.077 (2) | 0.360 (2) | 1.179 (5) | 0.020* | 0.046 (6) |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1A | 0.0318 (16) | 0.057 (2) | 0.0168 (16) | 0.0224 (15) | −0.0048 (13) | −0.0072 (14) |
O2A | 0.0273 (16) | 0.091 (3) | 0.0263 (18) | 0.0209 (18) | −0.0011 (14) | 0.0197 (18) |
O3A | 0.0207 (15) | 0.069 (2) | 0.0249 (17) | 0.0157 (15) | 0.0013 (13) | 0.0080 (16) |
N1A | 0.0220 (16) | 0.0248 (16) | 0.0204 (18) | 0.0095 (14) | −0.0014 (14) | −0.0013 (14) |
N2A | 0.0191 (16) | 0.040 (2) | 0.0168 (18) | 0.0102 (15) | −0.0014 (14) | −0.0028 (15) |
C1A | 0.0220 (19) | 0.027 (2) | 0.0132 (19) | 0.0063 (16) | −0.0022 (16) | −0.0033 (16) |
C2A | 0.027 (2) | 0.029 (2) | 0.024 (2) | 0.0086 (18) | 0.0025 (17) | 0.0009 (17) |
C3A | 0.042 (3) | 0.032 (2) | 0.048 (3) | 0.013 (2) | 0.013 (2) | 0.010 (2) |
C4A | 0.093 (5) | 0.059 (4) | 0.044 (3) | 0.041 (3) | 0.022 (3) | 0.021 (3) |
C5A | 0.051 (3) | 0.033 (3) | 0.076 (4) | 0.011 (2) | 0.008 (3) | 0.011 (3) |
C6A | 0.023 (2) | 0.032 (2) | 0.014 (2) | 0.0087 (17) | −0.0034 (16) | −0.0032 (16) |
C12A | 0.024 (2) | 0.045 (3) | 0.018 (2) | 0.0131 (19) | 0.0037 (17) | −0.0002 (19) |
O1B | 0.0328 (15) | 0.0336 (15) | 0.0226 (16) | 0.0194 (13) | −0.0106 (13) | −0.0122 (13) |
O2B | 0.0324 (15) | 0.0357 (16) | 0.0170 (15) | 0.0164 (13) | −0.0041 (12) | −0.0034 (12) |
O3B | 0.0290 (15) | 0.0514 (18) | 0.0166 (15) | 0.0236 (14) | −0.0020 (12) | −0.0049 (13) |
N1B | 0.0313 (18) | 0.0268 (17) | 0.0150 (16) | 0.0166 (15) | 0.0006 (14) | −0.0016 (13) |
N2B | 0.0267 (17) | 0.0295 (17) | 0.0096 (15) | 0.0130 (14) | −0.0057 (13) | −0.0061 (13) |
C1B | 0.025 (2) | 0.027 (2) | 0.023 (2) | 0.0078 (17) | −0.0008 (17) | −0.0055 (17) |
C31B | 0.025 (2) | 0.027 (2) | 0.023 (2) | 0.0078 (17) | −0.0008 (17) | −0.0055 (17) |
C6B | 0.029 (2) | 0.0233 (19) | 0.014 (2) | 0.0120 (17) | −0.0011 (16) | −0.0008 (16) |
C7B | 0.031 (2) | 0.027 (2) | 0.015 (2) | 0.0168 (17) | −0.0045 (17) | −0.0053 (16) |
C17B | 0.031 (2) | 0.027 (2) | 0.015 (2) | 0.0168 (17) | −0.0045 (17) | −0.0053 (16) |
C12B | 0.032 (2) | 0.030 (2) | 0.014 (2) | 0.0219 (18) | −0.0023 (17) | −0.0028 (17) |
O1C | 0.0437 (17) | 0.0311 (15) | 0.0147 (15) | 0.0221 (14) | −0.0023 (12) | 0.0000 (12) |
O2C | 0.0344 (15) | 0.0319 (15) | 0.0150 (14) | 0.0212 (13) | −0.0039 (12) | −0.0029 (12) |
O3C | 0.0370 (16) | 0.0304 (15) | 0.0186 (14) | 0.0219 (13) | 0.0006 (12) | −0.0027 (12) |
N1C | 0.0295 (18) | 0.0329 (18) | 0.0166 (17) | 0.0191 (15) | 0.0017 (14) | 0.0011 (14) |
N2C | 0.0318 (18) | 0.0291 (17) | 0.0114 (16) | 0.0211 (15) | −0.0007 (13) | −0.0006 (13) |
C1C | 0.026 (2) | 0.025 (2) | 0.0154 (19) | 0.0157 (17) | 0.0005 (15) | 0.0032 (15) |
C2C | 0.029 (2) | 0.029 (2) | 0.020 (2) | 0.0131 (18) | 0.0005 (17) | −0.0019 (17) |
C3C | 0.042 (3) | 0.026 (2) | 0.035 (3) | 0.017 (2) | −0.004 (2) | −0.0025 (19) |
C5C | 0.060 (3) | 0.032 (3) | 0.057 (4) | 0.004 (2) | 0.007 (3) | −0.006 (2) |
C4C | 0.046 (3) | 0.039 (3) | 0.043 (3) | 0.018 (2) | 0.004 (2) | −0.018 (2) |
C6C | 0.0216 (19) | 0.0244 (19) | 0.017 (2) | 0.0111 (16) | 0.0005 (15) | 0.0039 (16) |
C7C | 0.028 (2) | 0.0245 (19) | 0.016 (2) | 0.0162 (17) | −0.0022 (16) | −0.0033 (15) |
C17C | 0.028 (2) | 0.0245 (19) | 0.016 (2) | 0.0162 (17) | −0.0022 (16) | −0.0033 (15) |
C12C | 0.0227 (19) | 0.0232 (19) | 0.015 (2) | 0.0110 (16) | 0.0039 (15) | 0.0023 (15) |
O1D | 0.0277 (14) | 0.0368 (16) | 0.0168 (15) | 0.0165 (13) | −0.0026 (12) | −0.0018 (12) |
O2D | 0.0399 (17) | 0.0435 (17) | 0.0165 (15) | 0.0303 (15) | −0.0025 (13) | −0.0020 (13) |
O3D | 0.0269 (14) | 0.0339 (15) | 0.0211 (15) | 0.0196 (13) | 0.0015 (12) | −0.0030 (12) |
N1D | 0.0237 (16) | 0.0296 (17) | 0.0186 (17) | 0.0144 (14) | 0.0016 (13) | −0.0013 (14) |
N2D | 0.0274 (17) | 0.0340 (18) | 0.0115 (16) | 0.0196 (15) | −0.0034 (13) | −0.0030 (14) |
C1D | 0.024 (2) | 0.028 (2) | 0.020 (2) | 0.0157 (17) | −0.0010 (16) | 0.0031 (16) |
C2D | 0.025 (2) | 0.033 (2) | 0.021 (4) | 0.0133 (18) | −0.001 (2) | 0.004 (2) |
C3D | 0.041 (4) | 0.034 (4) | 0.040 (4) | 0.020 (3) | −0.001 (3) | 0.007 (3) |
C5D | 0.051 (4) | 0.027 (3) | 0.094 (6) | 0.014 (3) | −0.014 (4) | 0.004 (3) |
C4D | 0.075 (5) | 0.052 (4) | 0.055 (4) | 0.039 (4) | −0.021 (4) | 0.003 (3) |
C31D | 0.024 (2) | 0.028 (2) | 0.020 (2) | 0.0157 (17) | −0.0010 (16) | 0.0031 (16) |
C32D | 0.025 (2) | 0.033 (2) | 0.021 (4) | 0.0133 (18) | −0.001 (2) | 0.004 (2) |
C6D | 0.025 (2) | 0.0223 (19) | 0.018 (2) | 0.0130 (16) | −0.0016 (16) | 0.0003 (15) |
C7D | 0.0259 (19) | 0.029 (2) | 0.0123 (18) | 0.0166 (17) | 0.0007 (16) | −0.0030 (16) |
C17D | 0.0259 (19) | 0.029 (2) | 0.0123 (18) | 0.0166 (17) | 0.0007 (16) | −0.0030 (16) |
C12D | 0.0238 (19) | 0.0200 (18) | 0.015 (2) | 0.0116 (16) | 0.0010 (15) | −0.0011 (15) |
O1E | 0.0265 (17) | 0.078 (3) | 0.0245 (19) | 0.0127 (17) | 0.0016 (14) | 0.0246 (17) |
O1F | 0.0294 (16) | 0.0341 (17) | 0.043 (2) | 0.0143 (14) | 0.0089 (15) | 0.0128 (15) |
O1G | 0.0371 (17) | 0.0499 (19) | 0.0211 (17) | 0.0265 (15) | 0.0040 (14) | 0.0034 (15) |
O1A—C6A | 1.217 (5) | C21B—H26B | 0.9800 |
O2A—C12A | 1.242 (5) | C21B—H27B | 0.9800 |
O3A—C12A | 1.263 (5) | C21B—H28B | 0.9800 |
N1A—C1A | 1.492 (5) | O1C—C6C | 1.230 (5) |
N1A—H1A | 0.8998 | O2C—C12C | 1.253 (5) |
N1A—H2A | 0.8998 | O3C—C12C | 1.263 (4) |
N1A—H3A | 0.8998 | N1C—C1C | 1.485 (5) |
N2A—C6A | 1.331 (5) | N1C—H1C | 0.9056 |
N2A—C7A | 1.458 (5) | N1C—H2C | 0.9056 |
N2A—H4A | 0.8800 | N1C—H3C | 0.9056 |
C1A—C2A | 1.531 (6) | N2C—C6C | 1.339 (5) |
C1A—C6A | 1.539 (6) | N2C—C7C | 1.466 (5) |
C1A—H11A | 1.0000 | N2C—H4C | 0.8800 |
C2A—C3A | 1.536 (6) | C1C—C6C | 1.528 (5) |
C2A—H21A | 0.9900 | C1C—C2C | 1.528 (5) |
C2A—H22A | 0.9900 | C1C—H11C | 1.0000 |
C3A—C4A | 1.518 (8) | C2C—C3C | 1.525 (6) |
C3A—C5A | 1.540 (7) | C2C—H21C | 0.9900 |
C3A—H31A | 1.0000 | C2C—H22C | 0.9900 |
C4A—H41A | 0.9800 | C3C—C4C | 1.525 (7) |
C4A—H42A | 0.9800 | C3C—C5C | 1.532 (7) |
C4A—H43A | 0.9800 | C3C—H31C | 1.0000 |
C5A—H51A | 0.9800 | C5C—H51C | 0.9800 |
C5A—H52A | 0.9800 | C5C—H52C | 0.9800 |
C5A—H53A | 0.9800 | C5C—H53C | 0.9800 |
C7A—C12A | 1.528 (6) | C4C—H41C | 0.9800 |
C7A—C8A | 1.576 (7) | C4C—H42C | 0.9800 |
C7A—H71A | 1.0000 | C4C—H43C | 0.9800 |
C8A—C9A | 1.516 (8) | C7C—C12C | 1.534 (5) |
C8A—C11A | 1.542 (8) | C7C—C8C | 1.549 (6) |
C8A—H81A | 1.0000 | C7C—H71C | 1.0000 |
C9A—C10A | 1.527 (8) | C8C—C9C | 1.524 (8) |
C9A—H91A | 0.9900 | C8C—C11C | 1.530 (8) |
C9A—H92A | 0.9900 | C8C—H81C | 1.0000 |
C10A—H12A | 0.9800 | C9C—C10C | 1.507 (8) |
C10A—H13A | 0.9800 | C9C—H91C | 0.9900 |
C10A—H14A | 0.9800 | C9C—H92C | 0.9900 |
C11A—H15A | 0.9800 | C10C—H12C | 0.9800 |
C11A—H16A | 0.9800 | C10C—H13C | 0.9800 |
C11A—H17A | 0.9800 | C10C—H14C | 0.9800 |
C18A—C19A | 1.529 (9) | C11C—H15C | 0.9800 |
C18A—C21A | 1.539 (9) | C11C—H16C | 0.9800 |
C18A—H82A | 1.0000 | C11C—H17C | 0.9800 |
C19A—C20A | 1.517 (9) | C18C—C19C | 1.520 (8) |
C19A—H93A | 0.9900 | C18C—C21C | 1.537 (8) |
C19A—H94A | 0.9900 | C18C—H82C | 1.0000 |
C20A—H23A | 0.9800 | C19C—C20C | 1.513 (8) |
C20A—H24A | 0.9800 | C19C—H93C | 0.9900 |
C20A—H25A | 0.9800 | C19C—H94C | 0.9900 |
C21A—H26A | 0.9800 | C20C—H23C | 0.9800 |
C21A—H27A | 0.9800 | C20C—H24C | 0.9800 |
C21A—H28A | 0.9800 | C20C—H25C | 0.9800 |
C28A—C29A | 1.525 (8) | C21C—H26C | 0.9800 |
C28A—C31A | 1.532 (9) | C21C—H27C | 0.9800 |
C28A—H83A | 1.0000 | C21C—H28C | 0.9800 |
C29A—C30A | 1.518 (9) | O1D—C6D | 1.230 (5) |
C29A—H95A | 0.9900 | O2D—C12D | 1.242 (5) |
C29A—H96A | 0.9900 | O3D—C12D | 1.273 (5) |
C30A—H33A | 0.9800 | N1D—C1D | 1.506 (5) |
C30A—H34A | 0.9800 | N1D—H1D | 0.9100 |
C30A—H35A | 0.9800 | N1D—H2D | 0.9100 |
C31A—H36A | 0.9800 | N1D—H3D | 0.9100 |
C31A—H37A | 0.9800 | N2D—C6D | 1.334 (5) |
C31A—H38A | 0.9800 | N2D—C7D | 1.456 (5) |
O1B—C6B | 1.229 (5) | N2D—H4D | 0.8800 |
O2B—C12B | 1.246 (5) | C1D—C2D | 1.530 (6) |
O3B—C12B | 1.263 (5) | C1D—C6D | 1.533 (5) |
N1B—C1B | 1.487 (5) | C1D—H11D | 1.0000 |
N1B—H1B | 0.9361 | C2D—C3D | 1.542 (6) |
N1B—H2B | 0.9361 | C2D—H21D | 0.9900 |
N1B—H3B | 0.9361 | C2D—H22D | 0.9900 |
N2B—C6B | 1.335 (5) | C3D—C4D | 1.533 (12) |
N2B—C7B | 1.464 (5) | C3D—C5D | 1.544 (9) |
N2B—H4B | 0.8800 | C3D—H31D | 1.0000 |
C1B—C6B | 1.525 (5) | C5D—H51D | 0.9800 |
C1B—C2B | 1.575 (6) | C5D—H52D | 0.9800 |
C1B—H11B | 1.0000 | C5D—H53D | 0.9800 |
C2B—C3B | 1.515 (10) | C4D—H41D | 0.9800 |
C2B—H21B | 0.9900 | C4D—H42D | 0.9800 |
C2B—H22B | 0.9900 | C4D—H43D | 0.9800 |
C3B—C4B | 1.515 (10) | C32D—C33D | 1.548 (12) |
C3B—C5B | 1.516 (10) | C32D—H63D | 0.9900 |
C3B—H31B | 1.0000 | C32D—H64D | 0.9900 |
C4B—H41B | 0.9800 | C33D—C35D | 1.530 (16) |
C4B—H42B | 0.9800 | C33D—C34D | 1.543 (14) |
C4B—H43B | 0.9800 | C33D—H32D | 1.0000 |
C5B—H51B | 0.9800 | C34D—H44D | 0.9800 |
C5B—H52B | 0.9800 | C34D—H45D | 0.9800 |
C5B—H53B | 0.9800 | C34D—H46D | 0.9800 |
C32B—C33B | 1.527 (13) | C35D—H54D | 0.9800 |
C32B—H63B | 0.9900 | C35D—H55D | 0.9800 |
C32B—H64B | 0.9900 | C35D—H56D | 0.9800 |
C33B—C35B | 1.493 (13) | C7D—C12D | 1.534 (5) |
C33B—C34B | 1.505 (14) | C7D—C8D | 1.556 (6) |
C33B—H32B | 1.0000 | C7D—H71D | 1.0000 |
C35B—H54B | 0.9800 | C8D—C9D | 1.529 (7) |
C35B—H55B | 0.9800 | C8D—C11D | 1.542 (7) |
C35B—H56B | 0.9800 | C8D—H81D | 1.0000 |
C34B—H44B | 0.9800 | C9D—C10D | 1.522 (7) |
C34B—H45B | 0.9800 | C9D—H91D | 0.9900 |
C34B—H46B | 0.9800 | C9D—H92D | 0.9900 |
C7B—C12B | 1.549 (5) | C10D—H12D | 0.9800 |
C7B—C8B | 1.569 (6) | C10D—H13D | 0.9800 |
C7B—H71B | 1.0000 | C10D—H14D | 0.9800 |
C8B—C9B | 1.542 (7) | C11D—H15D | 0.9800 |
C8B—C11B | 1.565 (7) | C11D—H16D | 0.9800 |
C8B—H81B | 1.0000 | C11D—H17D | 0.9800 |
C9B—C10B | 1.519 (7) | C18D—C19D | 1.521 (8) |
C9B—H91B | 0.9900 | C18D—C21D | 1.528 (7) |
C9B—H92B | 0.9900 | C18D—H82D | 1.0000 |
C10B—H12B | 0.9800 | C19D—C20D | 1.534 (8) |
C10B—H13B | 0.9800 | C19D—H93D | 0.9900 |
C10B—H14B | 0.9800 | C19D—H94D | 0.9900 |
C11B—H15B | 0.9800 | C20D—H23D | 0.9800 |
C11B—H16B | 0.9800 | C20D—H24D | 0.9800 |
C11B—H17B | 0.9800 | C20D—H25D | 0.9800 |
C18B—C19B | 1.504 (8) | C21D—H26D | 0.9800 |
C18B—C21B | 1.512 (7) | C21D—H27D | 0.9800 |
C18B—H82B | 1.0000 | C21D—H28D | 0.9800 |
C19B—C20B | 1.514 (8) | O1E—H1E | 0.91 (7) |
C19B—H93B | 0.9900 | O1E—H2E | 0.95 (7) |
C19B—H94B | 0.9900 | O1F—H1F | 0.87 (6) |
C20B—H23B | 0.9800 | O1F—H2F | 0.90 (6) |
C20B—H24B | 0.9800 | O1G—H1G | 0.82 (6) |
C20B—H25B | 0.9800 | O1G—H2G | 0.82 (6) |
C1A—N1A—H1A | 109.5 | C18B—C21B—H26B | 109.5 |
C1A—N1A—H2A | 109.5 | C18B—C21B—H27B | 109.5 |
H1A—N1A—H2A | 109.5 | H26B—C21B—H27B | 109.5 |
C1A—N1A—H3A | 109.5 | C18B—C21B—H28B | 109.5 |
H1A—N1A—H3A | 109.5 | H26B—C21B—H28B | 109.5 |
H2A—N1A—H3A | 109.5 | H27B—C21B—H28B | 109.5 |
C6A—N2A—C7A | 123.4 (3) | O2B—C12B—O3B | 125.8 (4) |
C6A—N2A—H4A | 118.3 | O2B—C12B—C7B | 117.9 (3) |
C7A—N2A—H4A | 118.3 | O3B—C12B—C7B | 116.2 (3) |
N1A—C1A—C2A | 108.2 (3) | C1C—N1C—H1C | 109.5 |
N1A—C1A—C6A | 108.1 (3) | C1C—N1C—H2C | 109.5 |
C2A—C1A—C6A | 111.7 (3) | H1C—N1C—H2C | 109.5 |
N1A—C1A—H11A | 109.6 | C1C—N1C—H3C | 109.5 |
C2A—C1A—H11A | 109.6 | H1C—N1C—H3C | 109.5 |
C6A—C1A—H11A | 109.6 | H2C—N1C—H3C | 109.5 |
C1A—C2A—C3A | 114.5 (4) | C6C—N2C—C7C | 122.7 (3) |
C1A—C2A—H21A | 108.6 | C6C—N2C—H4C | 118.6 |
C3A—C2A—H21A | 108.6 | C7C—N2C—H4C | 118.6 |
C1A—C2A—H22A | 108.6 | N1C—C1C—C6C | 107.2 (3) |
C3A—C2A—H22A | 108.6 | N1C—C1C—C2C | 111.7 (3) |
H21A—C2A—H22A | 107.6 | C6C—C1C—C2C | 110.7 (3) |
C4A—C3A—C2A | 112.2 (4) | N1C—C1C—H11C | 109.1 |
C4A—C3A—C5A | 111.0 (5) | C6C—C1C—H11C | 109.1 |
C2A—C3A—C5A | 108.8 (4) | C2C—C1C—H11C | 109.1 |
C4A—C3A—H31A | 108.2 | C3C—C2C—C1C | 116.0 (3) |
C2A—C3A—H31A | 108.2 | C3C—C2C—H21C | 108.3 |
C5A—C3A—H31A | 108.2 | C1C—C2C—H21C | 108.3 |
C3A—C4A—H41A | 109.5 | C3C—C2C—H22C | 108.3 |
C3A—C4A—H42A | 109.5 | C1C—C2C—H22C | 108.3 |
H41A—C4A—H42A | 109.5 | H21C—C2C—H22C | 107.4 |
C3A—C4A—H43A | 109.5 | C2C—C3C—C4C | 111.9 (4) |
H41A—C4A—H43A | 109.5 | C2C—C3C—C5C | 110.0 (4) |
H42A—C4A—H43A | 109.5 | C4C—C3C—C5C | 110.2 (4) |
C3A—C5A—H51A | 109.5 | C2C—C3C—H31C | 108.2 |
C3A—C5A—H52A | 109.5 | C4C—C3C—H31C | 108.2 |
H51A—C5A—H52A | 109.5 | C5C—C3C—H31C | 108.2 |
C3A—C5A—H53A | 109.5 | C3C—C5C—H51C | 109.5 |
H51A—C5A—H53A | 109.5 | C3C—C5C—H52C | 109.5 |
H52A—C5A—H53A | 109.5 | H51C—C5C—H52C | 109.5 |
O1A—C6A—N2A | 124.8 (4) | C3C—C5C—H53C | 109.5 |
O1A—C6A—C1A | 120.4 (4) | H51C—C5C—H53C | 109.5 |
N2A—C6A—C1A | 114.9 (3) | H52C—C5C—H53C | 109.5 |
N2A—C7A—C12A | 110.1 (3) | C3C—C4C—H41C | 109.5 |
N2A—C7A—C8A | 115.3 (5) | C3C—C4C—H42C | 109.5 |
C12A—C7A—C8A | 108.3 (5) | H41C—C4C—H42C | 109.5 |
N2A—C7A—H71A | 107.6 | C3C—C4C—H43C | 109.5 |
C12A—C7A—H71A | 107.6 | H41C—C4C—H43C | 109.5 |
C8A—C7A—H71A | 107.6 | H42C—C4C—H43C | 109.5 |
C9A—C8A—C11A | 113.5 (7) | O1C—C6C—N2C | 124.5 (4) |
C9A—C8A—C7A | 113.1 (6) | O1C—C6C—C1C | 120.9 (3) |
C11A—C8A—C7A | 110.4 (5) | N2C—C6C—C1C | 114.6 (3) |
C9A—C8A—H81A | 106.4 | N2C—C7C—C12C | 111.2 (3) |
C11A—C8A—H81A | 106.4 | N2C—C7C—C8C | 115.8 (4) |
C7A—C8A—H81A | 106.4 | C12C—C7C—C8C | 108.2 (4) |
C8A—C9A—C10A | 114.6 (6) | N2C—C7C—H71C | 107.1 |
C8A—C9A—H91A | 108.6 | C12C—C7C—H71C | 107.1 |
C10A—C9A—H91A | 108.6 | C8C—C7C—H71C | 107.1 |
C8A—C9A—H92A | 108.6 | C9C—C8C—C11C | 114.9 (6) |
C10A—C9A—H92A | 108.6 | C9C—C8C—C7C | 111.5 (5) |
H91A—C9A—H92A | 107.6 | C11C—C8C—C7C | 109.7 (5) |
C9A—C10A—H12A | 109.5 | C9C—C8C—H81C | 106.7 |
C9A—C10A—H13A | 109.5 | C11C—C8C—H81C | 106.7 |
H12A—C10A—H13A | 109.5 | C7C—C8C—H81C | 106.7 |
C9A—C10A—H14A | 109.5 | C10C—C9C—C8C | 113.8 (6) |
H12A—C10A—H14A | 109.5 | C10C—C9C—H91C | 108.8 |
H13A—C10A—H14A | 109.5 | C8C—C9C—H91C | 108.8 |
C8A—C11A—H15A | 109.5 | C10C—C9C—H92C | 108.8 |
C8A—C11A—H16A | 109.5 | C8C—C9C—H92C | 108.8 |
H15A—C11A—H16A | 109.5 | H91C—C9C—H92C | 107.7 |
C8A—C11A—H17A | 109.5 | C9C—C10C—H12C | 109.5 |
H15A—C11A—H17A | 109.5 | C9C—C10C—H13C | 109.5 |
H16A—C11A—H17A | 109.5 | H12C—C10C—H13C | 109.5 |
C19A—C18A—C21A | 114.0 (9) | C9C—C10C—H14C | 109.5 |
C19A—C18A—H82A | 107.5 | H12C—C10C—H14C | 109.5 |
C21A—C18A—H82A | 107.5 | H13C—C10C—H14C | 109.5 |
C20A—C19A—C18A | 112.5 (9) | C8C—C11C—H15C | 109.5 |
C20A—C19A—H93A | 109.1 | C8C—C11C—H16C | 109.5 |
C18A—C19A—H93A | 109.1 | H15C—C11C—H16C | 109.5 |
C20A—C19A—H94A | 109.1 | C8C—C11C—H17C | 109.5 |
C18A—C19A—H94A | 109.1 | H15C—C11C—H17C | 109.5 |
H93A—C19A—H94A | 107.8 | H16C—C11C—H17C | 109.5 |
C19A—C20A—H23A | 109.5 | C19C—C18C—C21C | 113.3 (6) |
C19A—C20A—H24A | 109.5 | C19C—C18C—H82C | 106.6 |
H23A—C20A—H24A | 109.5 | C21C—C18C—H82C | 106.6 |
C19A—C20A—H25A | 109.5 | C20C—C19C—C18C | 114.5 (6) |
H23A—C20A—H25A | 109.5 | C20C—C19C—H93C | 108.6 |
H24A—C20A—H25A | 109.5 | C18C—C19C—H93C | 108.6 |
C18A—C21A—H26A | 109.5 | C20C—C19C—H94C | 108.6 |
C18A—C21A—H27A | 109.5 | C18C—C19C—H94C | 108.6 |
H26A—C21A—H27A | 109.5 | H93C—C19C—H94C | 107.6 |
C18A—C21A—H28A | 109.5 | C19C—C20C—H23C | 109.5 |
H26A—C21A—H28A | 109.5 | C19C—C20C—H24C | 109.5 |
H27A—C21A—H28A | 109.5 | H23C—C20C—H24C | 109.5 |
C29A—C28A—C31A | 113.8 (7) | C19C—C20C—H25C | 109.5 |
C29A—C28A—H83A | 106.9 | H23C—C20C—H25C | 109.5 |
C31A—C28A—H83A | 106.9 | H24C—C20C—H25C | 109.5 |
C30A—C29A—C28A | 113.0 (8) | C18C—C21C—H26C | 109.5 |
C30A—C29A—H95A | 109.0 | C18C—C21C—H27C | 109.5 |
C28A—C29A—H95A | 109.0 | H26C—C21C—H27C | 109.5 |
C30A—C29A—H96A | 109.0 | C18C—C21C—H28C | 109.5 |
C28A—C29A—H96A | 109.0 | H26C—C21C—H28C | 109.5 |
H95A—C29A—H96A | 107.8 | H27C—C21C—H28C | 109.5 |
C29A—C30A—H33A | 109.5 | O2C—C12C—O3C | 124.9 (3) |
C29A—C30A—H34A | 109.5 | O2C—C12C—C7C | 119.8 (3) |
H33A—C30A—H34A | 109.5 | O3C—C12C—C7C | 115.2 (3) |
C29A—C30A—H35A | 109.5 | C6D—N2D—C7D | 122.1 (3) |
H33A—C30A—H35A | 109.5 | C6D—N2D—H4D | 118.9 |
H34A—C30A—H35A | 109.5 | C7D—N2D—H4D | 118.9 |
C28A—C31A—H36A | 109.5 | N1D—C1D—C2D | 109.4 (3) |
C28A—C31A—H37A | 109.5 | N1D—C1D—C6D | 106.9 (3) |
H36A—C31A—H37A | 109.5 | C2D—C1D—C6D | 109.4 (4) |
C28A—C31A—H38A | 109.5 | N1D—C1D—H11D | 110.4 |
H36A—C31A—H38A | 109.5 | C2D—C1D—H11D | 110.4 |
H37A—C31A—H38A | 109.5 | C6D—C1D—H11D | 110.4 |
O2A—C12A—O3A | 124.4 (4) | C1D—C2D—C3D | 114.3 (4) |
O2A—C12A—C7A | 120.5 (4) | C1D—C2D—H21D | 108.7 |
O3A—C12A—C7A | 115.1 (4) | C3D—C2D—H21D | 108.7 |
C6B—N2B—C7B | 120.7 (3) | C1D—C2D—H22D | 108.7 |
C6B—N2B—H4B | 119.6 | C3D—C2D—H22D | 108.7 |
C7B—N2B—H4B | 119.6 | H21D—C2D—H22D | 107.6 |
N1B—C1B—C6B | 108.8 (3) | C4D—C3D—C2D | 112.3 (7) |
N1B—C1B—C2B | 106.2 (4) | C4D—C3D—C5D | 110.2 (6) |
C6B—C1B—C2B | 110.2 (4) | C2D—C3D—C5D | 110.8 (5) |
N1B—C1B—H11B | 110.5 | C4D—C3D—H31D | 107.8 |
C6B—C1B—H11B | 110.5 | C2D—C3D—H31D | 107.8 |
C2B—C1B—H11B | 110.5 | C5D—C3D—H31D | 107.8 |
C3B—C2B—C1B | 119.4 (5) | C3D—C5D—H51D | 109.5 |
C3B—C2B—H21B | 107.5 | C3D—C5D—H52D | 109.5 |
C1B—C2B—H21B | 107.5 | H51D—C5D—H52D | 109.5 |
C3B—C2B—H22B | 107.5 | C3D—C5D—H53D | 109.5 |
C1B—C2B—H22B | 107.5 | H51D—C5D—H53D | 109.5 |
H21B—C2B—H22B | 107.0 | H52D—C5D—H53D | 109.5 |
C4B—C3B—C2B | 111.9 (5) | C3D—C4D—H41D | 109.5 |
C4B—C3B—C5B | 108.5 (6) | C3D—C4D—H42D | 109.5 |
C2B—C3B—C5B | 111.7 (6) | H41D—C4D—H42D | 109.5 |
C4B—C3B—H31B | 108.2 | C3D—C4D—H43D | 109.5 |
C2B—C3B—H31B | 108.2 | H41D—C4D—H43D | 109.5 |
C5B—C3B—H31B | 108.2 | H42D—C4D—H43D | 109.5 |
C3B—C4B—H41B | 109.5 | C33D—C32D—H63D | 108.9 |
C3B—C4B—H42B | 109.5 | C33D—C32D—H64D | 108.9 |
H41B—C4B—H42B | 109.5 | H63D—C32D—H64D | 107.7 |
C3B—C4B—H43B | 109.5 | C35D—C33D—C34D | 110.9 (13) |
H41B—C4B—H43B | 109.5 | C35D—C33D—C32D | 111.6 (13) |
H42B—C4B—H43B | 109.5 | C34D—C33D—C32D | 110.1 (12) |
C3B—C5B—H51B | 109.5 | C35D—C33D—H32D | 108.0 |
C3B—C5B—H52B | 109.5 | C34D—C33D—H32D | 108.0 |
H51B—C5B—H52B | 109.5 | C32D—C33D—H32D | 108.0 |
C3B—C5B—H53B | 109.5 | C33D—C34D—H44D | 109.5 |
H51B—C5B—H53B | 109.5 | C33D—C34D—H45D | 109.5 |
H52B—C5B—H53B | 109.5 | H44D—C34D—H45D | 109.5 |
C33B—C32B—H63B | 109.0 | C33D—C34D—H46D | 109.5 |
C33B—C32B—H64B | 109.0 | H44D—C34D—H46D | 109.5 |
H63B—C32B—H64B | 107.8 | H45D—C34D—H46D | 109.5 |
C35B—C33B—C34B | 111.5 (11) | C33D—C35D—H54D | 109.5 |
C35B—C33B—C32B | 112.3 (10) | C33D—C35D—H55D | 109.5 |
C34B—C33B—C32B | 112.2 (10) | H54D—C35D—H55D | 109.5 |
C35B—C33B—H32B | 106.8 | C33D—C35D—H56D | 109.5 |
C34B—C33B—H32B | 106.8 | H54D—C35D—H56D | 109.5 |
C32B—C33B—H32B | 106.8 | H55D—C35D—H56D | 109.5 |
C33B—C35B—H54B | 109.5 | O1D—C6D—N2D | 124.4 (4) |
C33B—C35B—H55B | 109.5 | O1D—C6D—C1D | 119.0 (3) |
H54B—C35B—H55B | 109.5 | N2D—C6D—C1D | 116.5 (3) |
C33B—C35B—H56B | 109.5 | N2D—C7D—C12D | 110.0 (3) |
H54B—C35B—H56B | 109.5 | N2D—C7D—C8D | 105.7 (4) |
H55B—C35B—H56B | 109.5 | C12D—C7D—C8D | 117.5 (4) |
C33B—C34B—H44B | 109.5 | N2D—C7D—H71D | 107.7 |
C33B—C34B—H45B | 109.5 | C12D—C7D—H71D | 107.7 |
H44B—C34B—H45B | 109.5 | C8D—C7D—H71D | 107.7 |
C33B—C34B—H46B | 109.5 | C9D—C8D—C11D | 112.5 (5) |
H44B—C34B—H46B | 109.5 | C9D—C8D—C7D | 111.2 (5) |
H45B—C34B—H46B | 109.5 | C11D—C8D—C7D | 110.2 (5) |
O1B—C6B—N2B | 124.0 (4) | C9D—C8D—H81D | 107.6 |
O1B—C6B—C1B | 120.7 (3) | C11D—C8D—H81D | 107.6 |
N2B—C6B—C1B | 115.2 (3) | C7D—C8D—H81D | 107.6 |
N2B—C7B—C12B | 108.0 (3) | C10D—C9D—C8D | 111.8 (6) |
N2B—C7B—C8B | 108.2 (4) | C10D—C9D—H91D | 109.3 |
C12B—C7B—C8B | 117.5 (4) | C8D—C9D—H91D | 109.3 |
N2B—C7B—H71B | 107.6 | C10D—C9D—H92D | 109.3 |
C12B—C7B—H71B | 107.6 | C8D—C9D—H92D | 109.3 |
C8B—C7B—H71B | 107.6 | H91D—C9D—H92D | 107.9 |
C9B—C8B—C11B | 111.1 (5) | C9D—C10D—H12D | 109.5 |
C9B—C8B—C7B | 107.7 (5) | C9D—C10D—H13D | 109.5 |
C11B—C8B—C7B | 108.5 (5) | H12D—C10D—H13D | 109.5 |
C9B—C8B—H81B | 109.8 | C9D—C10D—H14D | 109.5 |
C11B—C8B—H81B | 109.8 | H12D—C10D—H14D | 109.5 |
C7B—C8B—H81B | 109.8 | H13D—C10D—H14D | 109.5 |
C10B—C9B—C8B | 112.2 (6) | C8D—C11D—H15D | 109.5 |
C10B—C9B—H91B | 109.2 | C8D—C11D—H16D | 109.5 |
C8B—C9B—H91B | 109.2 | H15D—C11D—H16D | 109.5 |
C10B—C9B—H92B | 109.2 | C8D—C11D—H17D | 109.5 |
C8B—C9B—H92B | 109.2 | H15D—C11D—H17D | 109.5 |
H91B—C9B—H92B | 107.9 | H16D—C11D—H17D | 109.5 |
C9B—C10B—H12B | 109.5 | C19D—C18D—C21D | 114.2 (6) |
C9B—C10B—H13B | 109.5 | C19D—C18D—H82D | 106.5 |
H12B—C10B—H13B | 109.5 | C21D—C18D—H82D | 106.5 |
C9B—C10B—H14B | 109.5 | C18D—C19D—C20D | 112.6 (6) |
H12B—C10B—H14B | 109.5 | C18D—C19D—H93D | 109.1 |
H13B—C10B—H14B | 109.5 | C20D—C19D—H93D | 109.1 |
C8B—C11B—H15B | 109.5 | C18D—C19D—H94D | 109.1 |
C8B—C11B—H16B | 109.5 | C20D—C19D—H94D | 109.1 |
H15B—C11B—H16B | 109.5 | H93D—C19D—H94D | 107.8 |
C8B—C11B—H17B | 109.5 | C19D—C20D—H23D | 109.5 |
H15B—C11B—H17B | 109.5 | C19D—C20D—H24D | 109.5 |
H16B—C11B—H17B | 109.5 | H23D—C20D—H24D | 109.5 |
C19B—C18B—C21B | 120.0 (7) | C19D—C20D—H25D | 109.5 |
C19B—C18B—H82B | 102.5 | H23D—C20D—H25D | 109.5 |
C21B—C18B—H82B | 102.5 | H24D—C20D—H25D | 109.5 |
C18B—C19B—C20B | 115.6 (6) | C18D—C21D—H26D | 109.5 |
C18B—C19B—H93B | 108.4 | C18D—C21D—H27D | 109.5 |
C20B—C19B—H93B | 108.4 | H26D—C21D—H27D | 109.5 |
C18B—C19B—H94B | 108.4 | C18D—C21D—H28D | 109.5 |
C20B—C19B—H94B | 108.4 | H26D—C21D—H28D | 109.5 |
H93B—C19B—H94B | 107.5 | H27D—C21D—H28D | 109.5 |
C19B—C20B—H23B | 109.5 | O2D—C12D—O3D | 124.9 (4) |
C19B—C20B—H24B | 109.5 | O2D—C12D—C7D | 119.3 (3) |
H23B—C20B—H24B | 109.5 | O3D—C12D—C7D | 115.8 (3) |
C19B—C20B—H25B | 109.5 | H1E—O1E—H2E | 104 (6) |
H23B—C20B—H25B | 109.5 | H1F—O1F—H2F | 118 (5) |
H24B—C20B—H25B | 109.5 | H1G—O1G—H2G | 103 (6) |
D—H···A | D—H | H···A | D···A | D—H···A |
N1A—H1A···O3Ci | 0.90 | 1.87 | 2.753 (4) | 169 |
N1A—H2A···O3Dii | 0.90 | 1.95 | 2.807 (4) | 159 |
N1A—H3A···O2B | 0.90 | 2.05 | 2.945 (4) | 170 |
N2A—H4A···O1Eii | 0.88 | 2.20 | 3.051 (5) | 164 |
N1B—H1B···O1Biii | 0.94 | 1.97 | 2.809 (4) | 147 |
N1B—H2B···O3Aiv | 0.94 | 1.84 | 2.737 (4) | 160 |
N1B—H3B···O3Av | 0.94 | 1.82 | 2.685 (4) | 152 |
N2B—H4B···O1A | 0.88 | 2.04 | 2.897 (4) | 163 |
N1C—H1C···O1Gi | 0.91 | 1.97 | 2.801 (5) | 153 |
N1C—H2C···O1Di | 0.91 | 1.98 | 2.869 (4) | 169 |
N1C—H3C···O3B | 0.91 | 1.86 | 2.750 (4) | 167 |
N2C—H4C···O2Dii | 0.88 | 2.14 | 2.991 (4) | 163 |
C1C—H11C···O2Dii | 1.00 | 2.43 | 3.208 (5) | 135 |
N1D—H1D···O1Fvi | 0.91 | 1.84 | 2.664 (4) | 149 |
N1D—H2D···O3Dvi | 0.91 | 1.91 | 2.741 (4) | 150 |
N1D—H3D···O1Cvi | 0.91 | 2.17 | 3.040 (4) | 159 |
N2D—H4D···O2Cvii | 0.88 | 2.10 | 2.863 (4) | 145 |
O1E—H1E···O3B | 0.91 (7) | 1.84 (7) | 2.752 (4) | 171 (6) |
O1E—H2E···O2Avii | 0.95 (7) | 1.79 (7) | 2.702 (5) | 160 (6) |
O1F—H1F···O2Cviii | 0.87 (6) | 1.96 (6) | 2.790 (4) | 161 (5) |
O1F—H2F···O1E | 0.90 (6) | 1.85 (6) | 2.681 (5) | 152 (5) |
O1G—H1G···O3C | 0.82 (6) | 1.93 (6) | 2.746 (4) | 168 (5) |
O1G—H2G···O2Bvi | 0.82 (6) | 2.02 (6) | 2.815 (4) | 163 (5) |
Symmetry codes: (i) y, −x+y, z−1/3; (ii) x, y, z−1; (iii) −y+1, x−y, z−1/3; (iv) −y+1, x−y, z+2/3; (v) −x+y+1, −x+1, z+1/3; (vi) x−y, x, z+1/3; (vii) x, y, z+1; (viii) y, −x+y, z+2/3. |
Torsion angle | A | B | C | D |
N1-C1-C6-N2 (ψ1) | 130.0 (4) | 165.0 (5) | 145.9 (3) | 126.1 (3) |
C1-C6-N2-C7 (ω1) | 173.9 (3) | 162.5 (3) | -174.3 (3) | 177.0 (3) |
C6-N2-C7-C12 (φ2) | -137.2 (4) | -148.8 (3) | -145.4 (3) | -146.4 (3) |
N2-C7-C12-O2 (ψT) | -22.9 (6) | -32.4 (4) | -11.2 (5) | -26.0 (5) |
Torsion angle | A | B [0.710 (10)]a | B [0.290 (10)] | C | D [0.868 (10)] | D [0.132 (10)] |
N1-C1-C2-C3 (C11) | -177.8 (4) | 71.7 (6) | 58.0 (13) | -57.0 (5) | -175.2 (6) | -176.7 (17) |
C1-C2-C3-C4 (C12,1) | 64.3 (6) | 87.1 (7) | 64.5 (17) | -62.4 (5) | 66.9 (7) | -77 (3) |
C1-C2-C3-C5 (C12,2) | -172.4 (4) | -151.1 (6) | -169.0 (13) | 174.8 (4) | -169.4 (6) | 159 (3) |
Note: (a) Occupancy with e.s.d. |
Torsion angle | A [0.484 (17)]a | A [0.240 (18)] | A [0.278 (8)] | B [0.565 (14)] | B [0.435 (14)] | C [0.534 (8)] | C [0.466 (8)] | D [0.502 (8)] | D [0.498 (8)] |
N2-C7-C8-C9 (C21,1) | 60.8 (9) | 80.2 (15) | 177.6 (7) | -162.0 (5) | -174.5 (7) | 65.6 (8) | -156.5 (6) | -161.5 (5) | 63.9 (7) |
N2-C7-C8-C11 (C21,2) | -67.6 (9) | -46.2 (18) | 50.0 (10) | 77.7 (7) | 44.8 (11) | -62.8 (7) | 75.6 (8) | 73.1 (6) | -64.5 (7) |
C7-C8-C9-C10 (C22) | 166.7 (9) | 167 (2) | -84.4 (13) | 173.2 (13) | 175.3 (9) | 173.2 (8) | 71.8 (10) | -178.7 (7) | 177.9 (7) |
Note: (a) Occupancy with e.s.d. |