Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804000145/su6066sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804000145/su6066Isup2.hkl |
CCDC reference: 234871
Key indicators
- Single-crystal X-ray study
- T = 248 K
- Mean (C-C) = 0.013 Å
- R factor = 0.077
- wR factor = 0.222
- Data-to-parameter ratio = 7.0
checkCIF/PLATON results
No syntax errors found
Alert level A PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.81
Author Response: see publ_section_exptl_refinement. |
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 60.00 Deg.
Author Response: see publ_section_exptl_refinement. |
PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) ..... = 12
Author Response: see publ_section_exptl_refinement. |
PLAT241_ALERT_2_A Check High U(eq) as Compared to Neighbors .... C56
Author Response: see publ_section_exptl_refinement. |
PLAT241_ALERT_2_A Check High U(eq) as Compared to Neighbors .... C34
Author Response: see publ_section_exptl_refinement. |
PLAT241_ALERT_2_A Check High U(eq) as Compared to Neighbors .... C38
Author Response: see publ_section_exptl_refinement. |
Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.66 Ratio PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.34 Ratio PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.06 Ratio PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.43 Ratio PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors .... C55
Author Response: see publ_section_exptl_refinement. |
PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors .... C78
Author Response: see publ_section_exptl_refinement. |
PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors .... C122
Author Response: see publ_section_exptl_refinement. |
PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors .... C145
Author Response: see publ_section_exptl_refinement. |
PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors .... C25
Author Response: see publ_section_exptl_refinement. |
PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors .... C44
Author Response: see publ_section_exptl_refinement. |
PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors .... C54 PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors .... C57 PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors .... C31 PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors .... C39 PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ... 13
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.68 mm
Author Response: The X-ray beam was generated by rotating anode with a normal filament, and monochromated by a graphite plate. The diameter of the collimator used was 1.0 mm. I think that the homogenious region of the X-ray beam is 0.8 mm phai. The longest dimension of the needle crystal of 0.68x0.30x0.20 mm is 0.77 mm. |
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 7.02 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT155_ALERT_4_C The Triclinic Unitcell is NOT Reduced .......... ?
Author Response: This is a deficiency in the WinAFC Diffractometer Control Software (Rigaku, 1999). |
PLAT156_ALERT_4_C Axial System Input Cell not Standard ........... ?
Author Response: This is a deficiency in the WinAFC Diffractometer Control Software (Rigaku, 1999). |
PLAT213_ALERT_2_C Atom C56 has ADP max/min Ratio ............. 3.50 prolat PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.04 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.20 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C79 - C80 = 5.03 su PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C79
Author Response: see publ_section_exptl_refinement. |
PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C107
Author Response: see publ_section_exptl_refinement. |
PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C132
Author Response: see publ_section_exptl_refinement. |
PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C146
Author Response: see publ_section_exptl_refinement. |
PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C173
Author Response: see publ_section_exptl_refinement. |
PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C46
Author Response: see publ_section_exptl_refinement. |
PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C53 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C76 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C142 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C23 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C29 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C33 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... N22 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C36 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C42 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C47 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C37 - C38 = 1.41 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C33 H32 O4
Author Response: The positions of the molecules are selected to form assemblies of host...guest...host in an asymmetric unit. |
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 C33 H32 O4
Author Response: The positions of the molecules are selected to form assemblies of host...guest...host in an asymmetric unit. |
Alert level G 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 75.00 From the CIF: _reflns_number_total 11148 Count of symmetry unique reflns 13780 Completeness (_total/calc) 80.90% 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 15 ALERT level B = Potentially serious problem 29 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 37 ALERT type 2 Indicator that the structure model may be wrong or deficient 7 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: WinAFC Diffractometer Control Software (Rigaku, 1999); cell refinement: WinAFC Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corporation, 2001); program(s) used to solve structure: DIRDIF (Beurskens et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: TEXSAN.
2C33H32O4·C13H19NO2 | Z = 2 |
Mr = 1206.53 | F(000) = 1288 |
Triclinic, P1 | Dx = 1.197 Mg m−3 |
a = 34.738 (4) Å | Cu Kα radiation, λ = 1.5418 Å |
b = 9.5934 (12) Å | Cell parameters from 25 reflections |
c = 10.0715 (19) Å | θ = 25.1–29.1° |
α = 90.278 (12)° | µ = 0.62 mm−1 |
β = 93.993 (11)° | T = 248 K |
γ = 90.021 (10)° | Prism, colourless |
V = 3348.2 (9) Å3 | 0.68 × 0.30 × 0.20 mm |
Rigaku AFC-7R diffractometer | Rint = 0.094 |
ω–2θ scans | θmax = 75.0° |
Absorption correction: integration (Coppens et al., 1965) | h = −43→43 |
Tmin = 0.773, Tmax = 0.889 | k = −12→12 |
11840 measured reflections | l = 0→12 |
11148 independent reflections | 3 standard reflections every 150 reflections |
9004 reflections with I > 2σ(I) | intensity decay: 12% |
Refinement on F2 | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.077 | w = 1/[σ2(Fo2) + (0.1612P)2 + 0.6312P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.222 | (Δ/σ)max = 0.044 |
S = 1.04 | Δρmax = 0.38 e Å−3 |
11148 reflections | Δρmin = −0.43 e Å−3 |
1588 parameters |
Refinement. Refinement using reflections with F2 > 0.0 σ(F2). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt). |
x | y | z | Uiso*/Ueq | ||
O1 | 0.4040 (2) | 0.9585 (9) | 0.754 (1) | 0.146 (3) | |
O2 | 0.2888 (2) | 0.5672 (9) | 0.8128 (8) | 0.127 (2) | |
O3 | 0.7953 (2) | −0.1439 (9) | 0.101 (1) | 0.156 (3) | |
O4 | 0.9092 (2) | 0.2477 (10) | 0.2242 (7) | 0.129 (2) | |
O5 | 0.4660 (2) | 1.1214 (5) | 0.7048 (6) | 0.0717 (9) | |
O6 | 0.4451 (2) | 1.3360 (6) | 0.5485 (7) | 0.096 (1) | |
O7 | 0.5282 (2) | 0.9985 (5) | 0.4505 (6) | 0.0747 (10) | |
O8 | 0.5137 (2) | 1.1920 (6) | 0.3287 (6) | 0.079 (1) | |
O9 | 0.2347 (1) | 0.5927 (5) | 0.6087 (5) | 0.0646 (8) | |
O10 | 0.2582 (2) | 0.7662 (5) | 0.4275 (6) | 0.0721 (9) | |
O11 | 0.1566 (2) | 0.8387 (5) | 0.6544 (6) | 0.0663 (9) | |
O12 | 0.1684 (2) | 0.9593 (5) | 0.4689 (6) | 0.0697 (9) | |
O13 | 0.7338 (2) | −0.3079 (6) | 0.0245 (6) | 0.076 (1) | |
O14 | 0.7527 (2) | −0.5270 (6) | −0.1231 (7) | 0.102 (2) | |
O15 | 0.6675 (2) | −0.1936 (5) | −0.2509 (6) | 0.0746 (10) | |
O16 | 0.6815 (2) | −0.3857 (6) | −0.3699 (6) | 0.079 (1) | |
O17 | 0.9633 (1) | 0.2193 (5) | 0.0447 (5) | 0.0657 (8) | |
O18 | 0.9394 (2) | 0.0456 (5) | −0.1474 (6) | 0.0728 (10) | |
O19 | 1.0417 (1) | −0.0254 (5) | 0.1252 (5) | 0.0651 (8) | |
O20 | 1.0296 (2) | −0.1477 (5) | −0.0653 (5) | 0.0683 (9) | |
N21 | 0.3381 (3) | 0.502 (1) | 0.9451 (10) | 0.133 (3) | |
N22 | 0.8592 (3) | 0.315 (1) | 0.3293 (10) | 0.129 (3) | |
C23 | 0.3880 (3) | 0.852 (1) | 0.713 (1) | 0.116 (3) | |
C24 | 0.3912 (4) | 0.801 (1) | 0.573 (1) | 0.142 (4) | |
C25 | 0.3619 (5) | 0.705 (2) | 0.520 (1) | 0.170 (6) | |
C26 | 0.3494 (4) | 0.598 (1) | 0.616 (1) | 0.123 (3) | |
C27 | 0.3492 (3) | 0.646 (1) | 0.7530 (9) | 0.104 (2) | |
C28 | 0.3649 (3) | 0.771 (1) | 0.795 (1) | 0.110 (3) | |
C29 | 0.3236 (3) | 0.5700 (10) | 0.8401 (9) | 0.099 (2) | |
C30 | 0.3132 (4) | 0.426 (2) | 1.031 (2) | 0.15183 (5)* | |
C31 | 0.3062 (5) | 0.520 (2) | 1.146 (2) | 0.16919 (6)* | |
C32 | 0.2986 (8) | 0.428 (3) | 1.261 (2) | 0.2514 (1)* | |
C33 | 0.3806 (5) | 0.491 (2) | 0.970 (2) | 0.18945 (8)* | |
C34 | 0.3962 (6) | 0.365 (3) | 0.904 (3) | 0.30420 (9)* | |
C35 | 0.4309 (7) | 0.321 (3) | 0.938 (3) | 0.30420 (9)* | |
C36 | 0.8116 (3) | −0.039 (1) | 0.068 (1) | 0.119 (3) | |
C37 | 0.8098 (5) | 0.011 (2) | −0.069 (2) | 0.163 (5) | |
C38 | 0.8350 (6) | 0.117 (2) | −0.106 (2) | 0.203 (8) | |
C39 | 0.8504 (3) | 0.216 (1) | −0.007 (1) | 0.115 (3) | |
C40 | 0.8490 (3) | 0.170 (1) | 0.133 (1) | 0.109 (3) | |
C41 | 0.8332 (3) | 0.050 (1) | 0.166 (1) | 0.112 (3) | |
C42 | 0.8749 (3) | 0.2465 (9) | 0.2344 (9) | 0.095 (2) | |
C43 | 0.8173 (6) | 0.322 (2) | 0.340 (2) | 0.20480 (9)* | |
C44 | 0.7948 (6) | 0.441 (3) | 0.276 (3) | 0.30420 (9)* | |
C45 | 0.811 (1) | 0.521 (3) | 0.192 (3) | 0.30420 (9)* | |
C46 | 0.8831 (5) | 0.393 (2) | 0.432 (2) | 0.17035 (6)* | |
C47 | 0.8919 (5) | 0.298 (2) | 0.555 (2) | 0.16699 (6)* | |
C48 | 0.9031 (7) | 0.383 (3) | 0.671 (2) | 0.21579 (10)* | |
C49 | 0.4997 (2) | 1.0500 (7) | 0.6591 (7) | 0.066 (1) | |
C50 | 0.4961 (2) | 1.0637 (7) | 0.5050 (7) | 0.066 (1) | |
C51 | 0.4968 (2) | 1.2145 (7) | 0.4501 (7) | 0.067 (1) | |
C52 | 0.4575 (2) | 1.2931 (7) | 0.4248 (8) | 0.078 (2) | |
C53 | 0.5421 (2) | 1.0840 (7) | 0.3492 (8) | 0.081 (2) | |
C54 | 0.5816 (3) | 1.146 (1) | 0.392 (1) | 0.124 (3) | |
C55 | 0.5981 (6) | 1.175 (2) | 0.267 (3) | 0.23 (1) | |
C56 | 0.5830 (9) | 1.075 (2) | 0.169 (2) | 0.24 (1) | |
C57 | 0.5464 (4) | 1.007 (1) | 0.2230 (10) | 0.122 (3) | |
C58 | 0.4981 (2) | 0.8983 (7) | 0.7063 (7) | 0.068 (1) | |
C59 | 0.4962 (3) | 0.8782 (8) | 0.8427 (8) | 0.088 (2) | |
C60 | 0.4926 (3) | 0.7448 (9) | 0.8943 (9) | 0.104 (2) | |
C61 | 0.4914 (3) | 0.6315 (9) | 0.8112 (10) | 0.103 (2) | |
C62 | 0.4928 (3) | 0.6487 (8) | 0.6765 (9) | 0.094 (2) | |
C63 | 0.4965 (2) | 0.7839 (8) | 0.6243 (8) | 0.082 (2) | |
C64 | 0.5358 (2) | 1.1213 (7) | 0.7213 (7) | 0.066 (1) | |
C65 | 0.5712 (2) | 1.0534 (7) | 0.7255 (8) | 0.074 (1) | |
C66 | 0.6042 (2) | 1.1195 (9) | 0.7816 (9) | 0.089 (2) | |
C67 | 0.6023 (2) | 1.2504 (10) | 0.8307 (9) | 0.098 (2) | |
C68 | 0.5680 (3) | 1.3198 (8) | 0.8252 (9) | 0.093 (2) | |
C69 | 0.5342 (2) | 1.2568 (7) | 0.7710 (8) | 0.078 (2) | |
C70 | 0.4630 (2) | 1.4319 (7) | 0.3519 (7) | 0.073 (1) | |
C71 | 0.4300 (2) | 1.5110 (9) | 0.3202 (9) | 0.093 (2) | |
C72 | 0.4324 (3) | 1.6458 (9) | 0.2715 (10) | 0.104 (2) | |
C73 | 0.4677 (3) | 1.7031 (9) | 0.2515 (8) | 0.095 (2) | |
C74 | 0.5009 (3) | 1.6266 (9) | 0.2833 (9) | 0.097 (2) | |
C75 | 0.4986 (2) | 1.4928 (8) | 0.3311 (8) | 0.087 (2) | |
C76 | 0.4266 (2) | 1.1983 (7) | 0.3502 (7) | 0.108 (3) | |
C77 | 0.3929 (2) | 1.168 (1) | 0.4086 (7) | 0.158 (5) | |
C78 | 0.3650 (2) | 1.087 (1) | 0.341 (1) | 0.24 (1) | |
C79 | 0.3711 (3) | 1.034 (1) | 0.217 (1) | 0.23 (1) | |
C80 | 0.4053 (3) | 1.062 (1) | 0.1599 (9) | 0.177 (7) | |
C81 | 0.4325 (2) | 1.148 (1) | 0.2246 (8) | 0.139 (4) | |
C82 | 0.1971 (2) | 0.6345 (6) | 0.6470 (6) | 0.059 (1) | |
C83 | 0.1938 (2) | 0.7907 (6) | 0.6200 (7) | 0.059 (1) | |
C84 | 0.1948 (2) | 0.8440 (6) | 0.4752 (7) | 0.060 (1) | |
C85 | 0.2344 (2) | 0.8878 (6) | 0.4270 (7) | 0.063 (1) | |
C86 | 0.1491 (2) | 0.9689 (6) | 0.5888 (7) | 0.062 (1) | |
C87 | 0.1628 (2) | 1.0904 (7) | 0.6746 (8) | 0.076 (1) | |
C88 | 0.1306 (3) | 1.1087 (10) | 0.7674 (9) | 0.101 (2) | |
C89 | 0.0945 (3) | 1.067 (1) | 0.6900 (10) | 0.104 (2) | |
C90 | 0.1056 (2) | 0.9882 (8) | 0.5651 (8) | 0.082 (2) | |
C91 | 0.1953 (2) | 0.5978 (6) | 0.7938 (6) | 0.0634 | |
C92 | 0.1983 (2) | 0.4576 (7) | 0.8277 (7) | 0.0751 | |
C93 | 0.1997 (2) | 0.4193 (8) | 0.9632 (8) | 0.0849 | |
C94 | 0.1979 (2) | 0.5181 (9) | 1.0579 (7) | 0.0894 | |
C95 | 0.1935 (3) | 0.6574 (9) | 1.0239 (8) | 0.0895 | |
C96 | 0.1925 (2) | 0.6960 (7) | 0.8928 (7) | 0.0746 | |
C97 | 0.1669 (2) | 0.5491 (6) | 0.5629 (7) | 0.0650 | |
C98 | 0.1284 (2) | 0.5490 (7) | 0.5981 (7) | 0.0758 | |
C99 | 0.1012 (2) | 0.4672 (9) | 0.5264 (8) | 0.0926 | |
C100 | 0.1106 (3) | 0.3875 (8) | 0.4236 (9) | 0.0975 | |
C101 | 0.1491 (3) | 0.3869 (9) | 0.3875 (8) | 0.0974 | |
C102 | 0.1765 (2) | 0.4680 (7) | 0.4556 (7) | 0.0800 | |
C103 | 0.2317 (2) | 0.9383 (7) | 0.2824 (7) | 0.0715 | |
C104 | 0.1996 (2) | 0.9968 (8) | 0.2171 (8) | 0.0824 | |
C105 | 0.2004 (3) | 1.0422 (9) | 0.0873 (8) | 0.0951 | |
C106 | 0.2321 (3) | 1.0286 (10) | 0.0190 (8) | 0.1010 | |
C107 | 0.2646 (3) | 0.965 (1) | 0.0805 (9) | 0.1267 | |
C108 | 0.2647 (3) | 0.921 (1) | 0.2116 (8) | 0.0997 | |
C109 | 0.2533 (2) | 1.0027 (6) | 0.5166 (7) | 0.0612 | |
C110 | 0.2452 (2) | 1.1415 (7) | 0.4984 (8) | 0.0752 | |
C111 | 0.2617 (3) | 1.2424 (8) | 0.5801 (10) | 0.093 (2) | |
C112 | 0.2877 (3) | 1.2043 (9) | 0.6863 (9) | 0.096 (2) | |
C113 | 0.2954 (3) | 1.0660 (9) | 0.7076 (9) | 0.093 (2) | |
C114 | 0.2797 (2) | 0.9652 (7) | 0.6231 (8) | 0.078 (1) | |
C115 | 0.6991 (2) | −0.2389 (6) | −0.0342 (7) | 0.065 (1) | |
C116 | 0.7008 (2) | −0.2568 (7) | −0.1854 (7) | 0.067 (1) | |
C117 | 0.7004 (2) | −0.4080 (7) | −0.2412 (7) | 0.070 (1) | |
C118 | 0.7387 (2) | −0.4853 (8) | −0.2540 (9) | 0.085 (2) | |
C119 | 0.6522 (2) | −0.2822 (7) | −0.3554 (7) | 0.075 (1) | |
C120 | 0.6143 (2) | −0.3518 (8) | −0.3291 (9) | 0.090 (2) | |
C121 | 0.5971 (3) | −0.395 (1) | −0.463 (1) | 0.122 (3) | |
C122 | 0.6081 (5) | −0.279 (1) | −0.549 (1) | 0.161 (5) | |
C123 | 0.6449 (3) | −0.2063 (10) | −0.4849 (9) | 0.104 (2) | |
C124 | 0.6647 (2) | −0.3134 (7) | 0.0179 (7) | 0.070 (1) | |
C125 | 0.6678 (3) | −0.4413 (8) | 0.079 (1) | 0.098 (2) | |
C126 | 0.6355 (3) | −0.5081 (9) | 0.124 (1) | 0.121 (3) | |
C127 | 0.6002 (3) | −0.448 (1) | 0.106 (1) | 0.114 (3) | |
C128 | 0.5955 (2) | −0.321 (1) | 0.0453 (9) | 0.100 (2) | |
C129 | 0.6283 (2) | −0.2523 (8) | 0.0012 (8) | 0.083 (2) | |
C130 | 0.7006 (2) | −0.0887 (7) | 0.0137 (7) | 0.069 (1) | |
C131 | 0.7008 (3) | −0.0624 (8) | 0.1503 (8) | 0.092 (2) | |
C132 | 0.7047 (4) | 0.0704 (10) | 0.2000 (10) | 0.115 (3) | |
C133 | 0.7084 (3) | 0.1822 (8) | 0.116 (1) | 0.103 (2) | |
C134 | 0.7081 (3) | 0.1593 (8) | −0.0167 (9) | 0.090 (2) | |
C135 | 0.7044 (2) | 0.0255 (7) | −0.0693 (8) | 0.076 (1) | |
C136 | 0.7333 (2) | −0.6247 (7) | −0.3277 (8) | 0.077 (1) | |
C137 | 0.7658 (3) | −0.7066 (9) | −0.3430 (10) | 0.097 (2) | |
C138 | 0.7625 (3) | −0.8409 (9) | −0.3943 (10) | 0.101 (2) | |
C139 | 0.7275 (3) | −0.8982 (9) | −0.4292 (9) | 0.098 (2) | |
C140 | 0.6946 (3) | −0.8200 (9) | −0.4142 (9) | 0.096 (2) | |
C141 | 0.6973 (2) | −0.6856 (9) | −0.3658 (9) | 0.090 (2) | |
C142 | 0.7690 (2) | −0.3923 (8) | −0.3168 (7) | 0.125 (4) | |
C143 | 0.8031 (2) | −0.358 (1) | −0.2456 (8) | 0.167 (6) | |
C144 | 0.8300 (2) | −0.276 (1) | −0.303 (1) | 0.23 (1) | |
C145 | 0.8219 (3) | −0.222 (1) | −0.428 (1) | 0.28 (2) | |
C146 | 0.7882 (3) | −0.259 (2) | −0.501 (1) | 0.25 (1) | |
C147 | 0.7619 (2) | −0.345 (1) | −0.4452 (8) | 0.179 (7) | |
C148 | 1.0014 (2) | 0.1806 (6) | 0.1004 (7) | 0.058 (1) | |
C149 | 1.0043 (2) | 0.0203 (6) | 0.0740 (6) | 0.059 (1) | |
C150 | 1.0033 (2) | −0.0304 (6) | −0.0716 (7) | 0.060 (1) | |
C151 | 0.9634 (2) | −0.0756 (6) | −0.1377 (7) | 0.059 (1) | |
C152 | 1.0492 (2) | −0.1541 (6) | 0.0648 (7) | 0.061 (1) | |
C153 | 1.0352 (2) | −0.2784 (7) | 0.1444 (7) | 0.073 (1) | |
C154 | 1.0677 (3) | −0.2947 (10) | 0.2509 (9) | 0.101 (2) | |
C155 | 1.1035 (2) | −0.256 (1) | 0.1899 (9) | 0.100 (2) | |
C156 | 1.0927 (2) | −0.1760 (8) | 0.0598 (8) | 0.078 (2) | |
C157 | 1.0314 (2) | 0.2634 (6) | 0.0326 (7) | 0.061 (1) | |
C158 | 1.0695 (2) | 0.2651 (7) | 0.0828 (7) | 0.074 (1) | |
C159 | 1.0971 (2) | 0.3462 (9) | 0.0268 (9) | 0.091 (2) | |
C160 | 1.0865 (3) | 0.4275 (8) | −0.0861 (9) | 0.096 (2) | |
C161 | 1.0496 (3) | 0.4252 (8) | −0.1363 (8) | 0.093 (2) | |
C162 | 1.0212 (2) | 0.3444 (7) | −0.0814 (7) | 0.077 (1) | |
C163 | 1.0029 (2) | 0.2167 (6) | 0.2478 (6) | 0.060 (1) | |
C164 | 1.0003 (2) | 0.3555 (7) | 0.2837 (7) | 0.071 (1) | |
C165 | 0.9985 (2) | 0.3948 (8) | 0.4148 (8) | 0.082 (2) | |
C166 | 1.0002 (3) | 0.2942 (9) | 0.5134 (8) | 0.090 (2) | |
C167 | 1.0038 (3) | 0.1555 (8) | 0.4797 (7) | 0.088 (2) | |
C168 | 1.0054 (2) | 0.1171 (7) | 0.3483 (7) | 0.078 (2) | |
C169 | 0.9660 (2) | −0.1261 (7) | −0.2804 (7) | 0.065 (1) | |
C170 | 0.9984 (2) | −0.1839 (7) | −0.3325 (8) | 0.080 (2) | |
C171 | 0.9980 (3) | −0.2274 (8) | −0.4622 (8) | 0.090 (2) | |
C172 | 0.9653 (3) | −0.219 (1) | −0.5456 (8) | 0.106 (3) | |
C173 | 0.9326 (3) | −0.161 (1) | −0.4973 (9) | 0.118 (3) | |
C174 | 0.9327 (2) | −0.114 (1) | −0.3682 (8) | 0.098 (2) | |
C175 | 0.9447 (2) | −0.1879 (6) | −0.0567 (7) | 0.061 (1) | |
C176 | 0.9530 (2) | −0.3291 (6) | −0.0718 (8) | 0.074 (1) | |
C177 | 0.9361 (3) | −0.4301 (7) | 0.0021 (10) | 0.091 (2) | |
C178 | 0.9116 (3) | −0.3915 (9) | 0.0973 (10) | 0.098 (2) | |
C179 | 0.9028 (3) | −0.2540 (9) | 0.1124 (9) | 0.091 (2) | |
C180 | 0.9188 (2) | −0.1513 (7) | 0.0381 (8) | 0.077 (1) | |
H1 | 0.4475 | 1.0680 | 0.7005 | 0.0717* | |
H2 | 0.4472 | 1.2711 | 0.6012 | 0.0962* | |
H3 | 0.2510 | 0.6115 | 0.6689 | 0.0646* | |
H4 | 0.2526 | 0.7144 | 0.4878 | 0.0721* | |
H5 | 0.7507 | −0.2495 | 0.0422 | 0.0764* | |
H6 | 0.7489 | −0.4644 | −0.0699 | 0.1024* | |
H7 | 0.9486 | 0.2259 | 0.1047 | 0.0657* | |
H8 | 0.9486 | 0.1063 | −0.0971 | 0.0728* | |
H9 | 0.3904 | 0.8803 | 0.5163 | 0.1695* | |
H10 | 0.4154 | 0.7558 | 0.5694 | 0.1695* | |
H11 | 0.3398 | 0.7581 | 0.4901 | 0.2035* | |
H12 | 0.3717 | 0.6578 | 0.4463 | 0.2035* | |
H13 | 0.3240 | 0.5684 | 0.5875 | 0.1474* | |
H14 | 0.3665 | 0.5205 | 0.6136 | 0.1474* | |
H15 | 0.3602 | 0.8051 | 0.8808 | 0.1323* | |
H16 | 0.8359 | 0.2996 | −0.0170 | 0.1386* | |
H17 | 0.8765 | 0.2335 | −0.0226 | 0.1386* | |
H18 | 0.8214 | 0.1691 | −0.1743 | 0.2433* | |
H19 | 0.8565 | 0.0720 | −0.1417 | 0.2433* | |
H20 | 0.7843 | 0.0437 | −0.0886 | 0.1958* | |
H21 | 0.8143 | −0.0681 | −0.1234 | 0.1958* | |
H22 | 0.8359 | 0.0211 | 0.2559 | 0.1350* | |
H23 | 0.4730 | 1.0188 | 0.4709 | 0.0788* | |
H24 | 0.5137 | 1.2696 | 0.5068 | 0.0804* | |
H25 | 0.5790 | 1.2286 | 0.4426 | 0.1487* | |
H26 | 0.5969 | 1.0805 | 0.4429 | 0.1487* | |
H27 | 0.5913 | 1.2664 | 0.2387 | 0.2718* | |
H28 | 0.6254 | 1.1671 | 0.2777 | 0.2718* | |
H29 | 0.5763 | 1.1202 | 0.0875 | 0.2909* | |
H30 | 0.6018 | 1.0051 | 0.1562 | 0.2909* | |
H31 | 0.5244 | 1.0192 | 0.1623 | 0.1468* | |
H32 | 0.5501 | 0.9099 | 0.2388 | 0.1468* | |
H33 | 0.4973 | 0.9563 | 0.9009 | 0.1058* | |
H34 | 0.4911 | 0.7325 | 0.9872 | 0.1251* | |
H35 | 0.4895 | 0.5405 | 0.8468 | 0.1239* | |
H36 | 0.4913 | 0.5700 | 0.6186 | 0.1128* | |
H37 | 0.4978 | 0.7957 | 0.5310 | 0.0981* | |
H38 | 0.5728 | 0.9619 | 0.6899 | 0.0884* | |
H39 | 0.6282 | 1.0721 | 0.7853 | 0.1073* | |
H40 | 0.6249 | 1.2943 | 0.8690 | 0.1172* | |
H41 | 0.5671 | 1.4123 | 0.8586 | 0.1113* | |
H42 | 0.5103 | 1.3057 | 0.7680 | 0.0940* | |
H43 | 0.4053 | 1.4720 | 0.3321 | 0.1122* | |
H44 | 0.4095 | 1.6984 | 0.2519 | 0.1240* | |
H45 | 0.4693 | 1.7944 | 0.2161 | 0.1142* | |
H46 | 0.5254 | 1.6668 | 0.2719 | 0.1169* | |
H47 | 0.5216 | 1.4410 | 0.3500 | 0.1042* | |
H48 | 0.3888 | 1.2021 | 0.4950 | 0.1888* | |
H49 | 0.3415 | 1.0667 | 0.3808 | 0.2873* | |
H50 | 0.3518 | 0.9794 | 0.1699 | 0.2718* | |
H51 | 0.4102 | 1.0216 | 0.0762 | 0.2136* | |
H52 | 0.4551 | 1.1726 | 0.1826 | 0.1670* | |
H53 | 0.2131 | 0.8380 | 0.6742 | 0.0710* | |
H54 | 0.1844 | 0.7730 | 0.4169 | 0.0725* | |
H55 | 0.1865 | 1.0699 | 0.7228 | 0.0911* | |
H56 | 0.1656 | 1.1716 | 0.6224 | 0.0911* | |
H57 | 0.1349 | 1.0510 | 0.8432 | 0.1217* | |
H58 | 0.1290 | 1.2033 | 0.7947 | 0.1217* | |
H59 | 0.0797 | 1.0075 | 0.7421 | 0.1246* | |
H60 | 0.0798 | 1.1470 | 0.6648 | 0.1246* | |
H61 | 0.0928 | 0.9008 | 0.5567 | 0.0986* | |
H62 | 0.0995 | 1.0417 | 0.4871 | 0.0986* | |
H63 | 0.1994 | 0.3883 | 0.7602 | 0.0901* | |
H64 | 0.2018 | 0.3239 | 0.9873 | 0.1019* | |
H65 | 0.1997 | 0.4922 | 1.1488 | 0.1072* | |
H66 | 0.1912 | 0.7260 | 1.0911 | 0.1074* | |
H67 | 0.1899 | 0.7917 | 0.8698 | 0.0895* | |
H68 | 0.1210 | 0.6045 | 0.6703 | 0.0909* | |
H69 | 0.0752 | 0.4676 | 0.5506 | 0.1111* | |
H70 | 0.0916 | 0.3322 | 0.3758 | 0.1170* | |
H71 | 0.1561 | 0.3300 | 0.3155 | 0.1169* | |
H72 | 0.2022 | 0.4686 | 0.4290 | 0.0960* | |
H73 | 0.1766 | 1.0062 | 0.2618 | 0.0989* | |
H74 | 0.1780 | 1.0840 | 0.0451 | 0.1141* | |
H75 | 0.2322 | 1.0618 | −0.0698 | 0.1212* | |
H76 | 0.2868 | 0.9519 | 0.0323 | 0.1520* | |
H77 | 0.2871 | 0.8791 | 0.2531 | 0.1197* | |
H78 | 0.2275 | 1.1684 | 0.4267 | 0.0903* | |
H79 | 0.2556 | 1.3378 | 0.5649 | 0.1110* | |
H80 | 0.2998 | 1.2734 | 0.7425 | 0.1148* | |
H81 | 0.3119 | 1.0392 | 0.7822 | 0.1116* | |
H82 | 0.2866 | 0.8702 | 0.6363 | 0.0932* | |
H83 | 0.7231 | −0.2106 | −0.2123 | 0.0803* | |
H84 | 0.6842 | −0.4636 | −0.1907 | 0.0836* | |
H85 | 0.5977 | −0.2882 | −0.2882 | 0.1080* | |
H86 | 0.6186 | −0.4309 | −0.2737 | 0.1080* | |
H87 | 0.5698 | −0.4030 | −0.4635 | 0.1470* | |
H88 | 0.6076 | −0.4806 | −0.4908 | 0.1470* | |
H89 | 0.5876 | −0.2137 | −0.5580 | 0.1931* | |
H90 | 0.6132 | −0.3148 | −0.6340 | 0.1931* | |
H91 | 0.6403 | −0.1101 | −0.4704 | 0.1246* | |
H92 | 0.6659 | −0.2169 | −0.5395 | 0.1246* | |
H93 | 0.6923 | −0.4849 | 0.0902 | 0.1172* | |
H94 | 0.6383 | −0.5958 | 0.1669 | 0.1449* | |
H95 | 0.5783 | −0.4941 | 0.1367 | 0.1367* | |
H96 | 0.5706 | −0.2805 | 0.0323 | 0.1203* | |
H97 | 0.6254 | −0.1637 | −0.0400 | 0.1001* | |
H98 | 0.6981 | −0.1380 | 0.2095 | 0.1102* | |
H99 | 0.7049 | 0.0857 | 0.2932 | 0.1377* | |
H100 | 0.7111 | 0.2740 | 0.1507 | 0.1238* | |
H101 | 0.7103 | 0.2360 | −0.0750 | 0.1086* | |
H102 | 0.7045 | 0.0116 | −0.1629 | 0.0915* | |
H103 | 0.7906 | −0.6698 | −0.3180 | 0.1159* | |
H104 | 0.7852 | −0.8938 | −0.4053 | 0.1212* | |
H105 | 0.7255 | −0.9906 | −0.4636 | 0.1176* | |
H106 | 0.6699 | −0.8594 | −0.4377 | 0.1146* | |
H107 | 0.6743 | −0.6331 | −0.3579 | 0.1077* | |
H108 | 0.8080 | −0.3907 | −0.1571 | 0.2009* | |
H109 | 0.8541 | −0.2569 | −0.2557 | 0.2790* | |
H110 | 0.8396 | −0.1595 | −0.4649 | 0.3381* | |
H111 | 0.7832 | −0.2249 | −0.5887 | 0.2999* | |
H112 | 0.7388 | −0.3709 | −0.4954 | 0.2135* | |
H113 | 0.9849 | −0.0269 | 0.1187 | 0.0705* | |
H114 | 1.0136 | 0.0406 | −0.1242 | 0.0721* | |
H115 | 1.0115 | −0.2581 | 0.1820 | 0.0882* | |
H116 | 1.0322 | −0.3598 | 0.0904 | 0.0882* | |
H117 | 1.0637 | −0.2350 | 0.3240 | 0.1210* | |
H118 | 1.0691 | −0.3885 | 0.2802 | 0.1210* | |
H119 | 1.1188 | −0.1978 | 0.2492 | 0.1195* | |
H120 | 1.1176 | −0.3373 | 0.1705 | 0.1195* | |
H121 | 1.0983 | −0.2298 | −0.0160 | 0.0940* | |
H122 | 1.1059 | −0.0894 | 0.0583 | 0.0940* | |
H123 | 1.0769 | 0.2091 | 0.1576 | 0.0891* | |
H124 | 1.1229 | 0.3471 | 0.0641 | 0.1095* | |
H125 | 1.1050 | 0.4831 | −0.1262 | 0.1150* | |
H126 | 1.0425 | 0.4806 | −0.2122 | 0.1112* | |
H127 | 0.9955 | 0.3439 | −0.1203 | 0.0923* | |
H128 | 0.9996 | 0.4250 | 0.2165 | 0.0851* | |
H129 | 0.9960 | 0.4905 | 0.4375 | 0.0987* | |
H130 | 0.9989 | 0.3207 | 0.6039 | 0.1077* | |
H131 | 1.0052 | 0.0865 | 0.5470 | 0.1054* | |
H132 | 1.0082 | 0.0215 | 0.3258 | 0.0932* | |
H133 | 1.0214 | −0.1933 | −0.2768 | 0.0955* | |
H134 | 1.0209 | −0.2643 | −0.4952 | 0.1075* | |
H135 | 0.9650 | −0.2522 | −0.6348 | 0.1274* | |
H136 | 0.9096 | −0.1541 | −0.5543 | 0.1410* | |
H137 | 0.9101 | −0.0718 | −0.3378 | 0.1180* | |
H138 | 0.9707 | −0.3565 | −0.1348 | 0.0886* | |
H139 | 0.9414 | −0.5259 | −0.0128 | 0.1094* | |
H140 | 0.9009 | −0.4598 | 0.1518 | 0.1177* | |
H141 | 0.8851 | −0.2282 | 0.1759 | 0.1098* | |
H142 | 0.9122 | −0.0564 | 0.0511 | 0.0923* | |
H143 | 0.2894 | 0.4031 | 0.9835 | 0.1824* | |
H144 | 0.3256 | 0.3430 | 1.0623 | 0.1824* | |
H145 | 0.3282 | 0.5763 | 1.1668 | 0.2030* | |
H146 | 0.2845 | 0.5778 | 1.1237 | 0.2030* | |
H147 | 0.2931 | 0.4843 | 1.3351 | 0.3009* | |
H148 | 0.2770 | 0.3696 | 1.2372 | 0.3009* | |
H149 | 0.3205 | 0.3722 | 1.2830 | 0.3009* | |
H150 | 0.3923 | 0.5717 | 0.9360 | 0.2273* | |
H151 | 0.3867 | 0.4855 | 1.0632 | 0.2273* | |
H152 | 0.3809 | 0.3158 | 0.8378 | 0.3640* | |
H153 | 0.4465 | 0.3704 | 1.0052 | 0.3640* | |
H154 | 0.4411 | 0.2415 | 0.8971 | 0.3640* | |
H155 | 0.9066 | 0.4198 | 0.3969 | 0.2043* | |
H156 | 0.8695 | 0.4732 | 0.4578 | 0.2043* | |
H157 | 0.8694 | 0.2462 | 0.5713 | 0.2007* | |
H158 | 0.9122 | 0.2363 | 0.5378 | 0.2007* | |
H159 | 0.9092 | 0.3250 | 0.7448 | 0.2607* | |
H160 | 0.9250 | 0.4377 | 0.6530 | 0.2607* | |
H161 | 0.8824 | 0.4436 | 0.6894 | 0.2607* | |
H162 | 0.8066 | 0.2386 | 0.3018 | 0.2462* | |
H163 | 0.8132 | 0.3249 | 0.4321 | 0.2462* | |
H164 | 0.7689 | 0.4566 | 0.2976 | 0.3640* | |
H165 | 0.8365 | 0.5051 | 0.1712 | 0.3640* | |
H166 | 0.7964 | 0.5962 | 0.1522 | 0.3640* |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.117 (5) | 0.116 (5) | 0.209 (8) | −0.033 (4) | 0.047 (5) | 0.009 (5) |
O2 | 0.089 (4) | 0.186 (7) | 0.105 (4) | −0.028 (4) | −0.005 (3) | 0.027 (4) |
O3 | 0.108 (5) | 0.128 (6) | 0.224 (9) | −0.032 (4) | −0.049 (5) | 0.026 (5) |
O4 | 0.081 (4) | 0.198 (7) | 0.108 (4) | −0.024 (4) | 0.012 (3) | −0.004 (4) |
O5 | 0.068 (2) | 0.069 (2) | 0.079 (2) | −0.006 (2) | 0.011 (2) | 0.001 (2) |
O6 | 0.089 (3) | 0.095 (3) | 0.108 (4) | 0.014 (2) | 0.029 (3) | 0.034 (3) |
O7 | 0.086 (3) | 0.074 (2) | 0.066 (2) | 0.004 (2) | 0.019 (2) | 0.009 (2) |
O8 | 0.093 (3) | 0.079 (3) | 0.066 (2) | 0.002 (2) | 0.016 (2) | 0.012 (2) |
O9 | 0.069 (2) | 0.056 (2) | 0.069 (2) | 0.005 (2) | 0.010 (2) | 0.011 (2) |
O10 | 0.080 (2) | 0.054 (2) | 0.084 (3) | 0.004 (2) | 0.022 (2) | 0.011 (2) |
O11 | 0.071 (2) | 0.055 (2) | 0.075 (2) | 0.004 (2) | 0.018 (2) | 0.014 (2) |
O12 | 0.073 (2) | 0.062 (2) | 0.075 (2) | 0.009 (2) | 0.013 (2) | 0.016 (2) |
O13 | 0.068 (2) | 0.073 (2) | 0.086 (3) | −0.001 (2) | −0.009 (2) | 0.011 (2) |
O14 | 0.087 (3) | 0.087 (3) | 0.130 (4) | 0.017 (3) | −0.024 (3) | −0.018 (3) |
O15 | 0.082 (2) | 0.069 (2) | 0.071 (2) | 0.001 (2) | −0.007 (2) | 0.008 (2) |
O16 | 0.091 (3) | 0.081 (3) | 0.063 (2) | −0.003 (2) | 0.005 (2) | 0.005 (2) |
O17 | 0.070 (2) | 0.058 (2) | 0.068 (2) | 0.004 (2) | 0.000 (2) | 0.004 (2) |
O18 | 0.080 (2) | 0.053 (2) | 0.083 (3) | 0.003 (2) | −0.015 (2) | 0.006 (2) |
O19 | 0.067 (2) | 0.054 (2) | 0.073 (2) | 0.001 (2) | −0.009 (2) | 0.005 (2) |
O20 | 0.073 (2) | 0.065 (2) | 0.066 (2) | 0.007 (2) | −0.006 (2) | 0.001 (2) |
N21 | 0.128 (6) | 0.144 (7) | 0.122 (6) | −0.003 (5) | −0.017 (5) | 0.042 (5) |
N22 | 0.123 (6) | 0.155 (7) | 0.110 (5) | −0.013 (5) | 0.028 (5) | −0.028 (5) |
C23 | 0.081 (5) | 0.106 (6) | 0.162 (9) | −0.013 (4) | 0.017 (5) | 0.028 (6) |
C24 | 0.144 (9) | 0.159 (10) | 0.124 (8) | −0.022 (8) | 0.021 (6) | 0.039 (7) |
C25 | 0.17 (1) | 0.22 (2) | 0.119 (8) | −0.08 (1) | 0.033 (8) | 0.014 (9) |
C26 | 0.138 (8) | 0.115 (7) | 0.115 (7) | −0.018 (6) | 0.008 (6) | 0.010 (5) |
C27 | 0.091 (5) | 0.122 (6) | 0.098 (5) | −0.021 (4) | 0.000 (4) | 0.006 (5) |
C28 | 0.093 (5) | 0.107 (6) | 0.131 (7) | −0.022 (4) | 0.007 (5) | 0.011 (5) |
C29 | 0.092 (5) | 0.109 (6) | 0.095 (5) | −0.011 (4) | −0.014 (4) | 0.011 (4) |
C36 | 0.084 (5) | 0.096 (6) | 0.172 (10) | −0.017 (4) | −0.020 (5) | 0.006 (6) |
C37 | 0.15 (1) | 0.21 (1) | 0.127 (9) | −0.033 (10) | 0.002 (8) | −0.027 (10) |
C38 | 0.20 (2) | 0.27 (2) | 0.132 (10) | −0.10 (1) | −0.051 (10) | 0.06 (1) |
C39 | 0.114 (6) | 0.135 (7) | 0.098 (5) | −0.012 (5) | 0.007 (5) | 0.011 (5) |
C40 | 0.077 (4) | 0.130 (7) | 0.119 (6) | −0.027 (4) | 0.004 (4) | 0.016 (5) |
C41 | 0.087 (5) | 0.104 (6) | 0.145 (8) | −0.018 (4) | −0.004 (5) | 0.014 (5) |
C42 | 0.093 (5) | 0.101 (5) | 0.093 (5) | −0.014 (4) | 0.016 (4) | 0.010 (4) |
C49 | 0.069 (3) | 0.064 (3) | 0.066 (3) | −0.002 (2) | 0.008 (2) | −0.004 (2) |
C50 | 0.073 (3) | 0.066 (3) | 0.058 (3) | −0.005 (2) | 0.007 (2) | −0.001 (2) |
C51 | 0.070 (3) | 0.065 (3) | 0.066 (3) | −0.003 (2) | 0.006 (2) | 0.002 (2) |
C52 | 0.077 (4) | 0.071 (3) | 0.086 (4) | −0.003 (3) | −0.002 (3) | 0.013 (3) |
C53 | 0.087 (4) | 0.068 (3) | 0.092 (4) | −0.002 (3) | 0.025 (3) | 0.019 (3) |
C54 | 0.076 (4) | 0.095 (5) | 0.20 (1) | 0.000 (4) | 0.022 (5) | 0.057 (6) |
C55 | 0.17 (1) | 0.21 (2) | 0.32 (3) | 0.00 (1) | 0.15 (2) | 0.10 (2) |
C56 | 0.37 (3) | 0.16 (1) | 0.22 (2) | 0.02 (2) | 0.24 (2) | 0.04 (1) |
C57 | 0.190 (10) | 0.095 (5) | 0.090 (5) | 0.024 (6) | 0.064 (6) | 0.021 (4) |
C58 | 0.075 (3) | 0.069 (3) | 0.062 (3) | −0.006 (3) | 0.008 (2) | 0.004 (2) |
C59 | 0.117 (5) | 0.079 (4) | 0.069 (3) | −0.007 (4) | 0.010 (3) | 0.003 (3) |
C60 | 0.143 (7) | 0.091 (5) | 0.080 (4) | −0.005 (5) | 0.012 (4) | 0.024 (4) |
C61 | 0.139 (7) | 0.074 (4) | 0.099 (5) | −0.005 (4) | 0.026 (5) | 0.020 (4) |
C62 | 0.112 (5) | 0.070 (4) | 0.101 (5) | −0.011 (4) | 0.012 (4) | 0.001 (3) |
C63 | 0.105 (5) | 0.068 (3) | 0.073 (3) | −0.012 (3) | 0.010 (3) | −0.003 (3) |
C64 | 0.076 (3) | 0.059 (3) | 0.063 (3) | −0.006 (2) | 0.004 (2) | 0.002 (2) |
C65 | 0.069 (3) | 0.071 (3) | 0.081 (4) | −0.001 (3) | 0.004 (3) | 0.001 (3) |
C66 | 0.074 (4) | 0.101 (5) | 0.092 (4) | −0.011 (3) | −0.006 (3) | 0.016 (4) |
C67 | 0.082 (4) | 0.103 (6) | 0.107 (5) | −0.032 (4) | −0.007 (4) | 0.013 (4) |
C68 | 0.099 (5) | 0.076 (4) | 0.101 (5) | −0.019 (4) | −0.005 (4) | −0.006 (3) |
C69 | 0.083 (4) | 0.066 (3) | 0.085 (4) | −0.006 (3) | 0.003 (3) | 0.000 (3) |
C70 | 0.079 (3) | 0.073 (3) | 0.065 (3) | 0.000 (3) | −0.002 (3) | 0.011 (3) |
C71 | 0.092 (5) | 0.085 (4) | 0.102 (5) | 0.010 (4) | 0.002 (4) | 0.019 (4) |
C72 | 0.115 (6) | 0.090 (5) | 0.106 (5) | 0.019 (4) | 0.003 (4) | 0.025 (4) |
C73 | 0.124 (6) | 0.084 (4) | 0.078 (4) | 0.011 (4) | 0.009 (4) | 0.021 (3) |
C74 | 0.110 (5) | 0.082 (4) | 0.101 (5) | −0.008 (4) | 0.014 (4) | 0.027 (4) |
C75 | 0.088 (4) | 0.081 (4) | 0.090 (4) | −0.004 (3) | −0.002 (3) | 0.016 (3) |
C76 | 0.087 (5) | 0.090 (5) | 0.142 (7) | −0.017 (4) | −0.031 (5) | 0.034 (5) |
C77 | 0.093 (6) | 0.18 (1) | 0.20 (1) | −0.060 (7) | −0.041 (7) | 0.079 (9) |
C78 | 0.128 (10) | 0.27 (2) | 0.30 (2) | −0.11 (1) | −0.10 (1) | 0.18 (2) |
C79 | 0.23 (2) | 0.14 (1) | 0.28 (2) | −0.05 (1) | −0.16 (2) | 0.08 (1) |
C80 | 0.141 (10) | 0.123 (9) | 0.25 (2) | 0.001 (8) | −0.08 (1) | −0.039 (10) |
C81 | 0.129 (8) | 0.129 (8) | 0.150 (9) | 0.006 (6) | −0.051 (7) | −0.034 (7) |
C82 | 0.069 (3) | 0.048 (3) | 0.061 (3) | −0.003 (2) | 0.010 (2) | 0.004 (2) |
C83 | 0.063 (3) | 0.048 (3) | 0.066 (3) | −0.001 (2) | 0.005 (2) | 0.007 (2) |
C84 | 0.065 (3) | 0.052 (3) | 0.064 (3) | −0.003 (2) | 0.007 (2) | 0.010 (2) |
C85 | 0.069 (3) | 0.047 (2) | 0.073 (3) | −0.003 (2) | 0.011 (2) | 0.011 (2) |
C86 | 0.065 (3) | 0.054 (3) | 0.068 (3) | 0.004 (2) | 0.006 (2) | 0.006 (2) |
C87 | 0.085 (4) | 0.061 (3) | 0.081 (4) | 0.001 (3) | 0.000 (3) | 0.003 (3) |
C88 | 0.108 (5) | 0.105 (5) | 0.093 (5) | 0.003 (4) | 0.022 (4) | −0.006 (4) |
C89 | 0.085 (5) | 0.128 (7) | 0.102 (5) | 0.017 (4) | 0.025 (4) | −0.004 (5) |
C90 | 0.073 (4) | 0.083 (4) | 0.090 (4) | 0.009 (3) | 0.007 (3) | 0.017 (3) |
C91 | 0.071 (3) | 0.062 (3) | 0.058 (3) | −0.010 (2) | 0.011 (2) | 0.005 (2) |
C92 | 0.096 (4) | 0.065 (3) | 0.065 (3) | −0.015 (3) | 0.008 (3) | 0.014 (2) |
C93 | 0.102 (5) | 0.078 (4) | 0.075 (4) | −0.014 (3) | 0.002 (3) | 0.030 (3) |
C94 | 0.101 (5) | 0.104 (5) | 0.064 (3) | −0.014 (4) | 0.010 (3) | 0.013 (3) |
C95 | 0.114 (5) | 0.091 (4) | 0.064 (3) | −0.009 (4) | 0.005 (3) | 0.005 (3) |
C96 | 0.095 (4) | 0.064 (3) | 0.065 (3) | −0.002 (3) | 0.008 (3) | 0.004 (3) |
C97 | 0.074 (3) | 0.055 (3) | 0.066 (3) | −0.010 (2) | −0.001 (2) | 0.011 (2) |
C98 | 0.076 (3) | 0.077 (4) | 0.074 (3) | −0.023 (3) | 0.002 (3) | 0.010 (3) |
C99 | 0.091 (4) | 0.094 (5) | 0.089 (4) | −0.038 (4) | −0.016 (3) | 0.024 (4) |
C100 | 0.123 (6) | 0.078 (4) | 0.086 (4) | −0.029 (4) | −0.029 (4) | 0.015 (4) |
C101 | 0.142 (7) | 0.082 (4) | 0.066 (3) | −0.005 (4) | −0.012 (4) | 0.002 (3) |
C102 | 0.112 (5) | 0.062 (3) | 0.065 (3) | −0.003 (3) | −0.003 (3) | 0.003 (3) |
C103 | 0.088 (4) | 0.065 (3) | 0.062 (3) | −0.018 (3) | 0.007 (3) | 0.011 (2) |
C104 | 0.097 (4) | 0.078 (4) | 0.072 (3) | −0.007 (3) | 0.007 (3) | 0.025 (3) |
C105 | 0.113 (5) | 0.088 (5) | 0.083 (4) | −0.002 (4) | −0.001 (4) | 0.027 (3) |
C106 | 0.116 (6) | 0.114 (6) | 0.073 (4) | −0.025 (5) | 0.008 (4) | 0.023 (4) |
C107 | 0.114 (6) | 0.20 (1) | 0.066 (4) | −0.036 (6) | 0.012 (4) | 0.030 (5) |
C108 | 0.088 (4) | 0.144 (7) | 0.068 (4) | −0.015 (4) | 0.011 (3) | 0.017 (4) |
C109 | 0.061 (3) | 0.055 (3) | 0.069 (3) | −0.003 (2) | 0.009 (2) | 0.009 (2) |
C110 | 0.081 (4) | 0.057 (3) | 0.086 (4) | −0.008 (3) | −0.002 (3) | 0.005 (3) |
C111 | 0.097 (5) | 0.064 (4) | 0.116 (5) | −0.010 (3) | −0.002 (4) | 0.002 (3) |
C112 | 0.099 (5) | 0.083 (5) | 0.102 (5) | −0.011 (4) | −0.009 (4) | −0.010 (4) |
C113 | 0.095 (5) | 0.094 (5) | 0.087 (4) | −0.015 (4) | −0.018 (4) | −0.002 (4) |
C114 | 0.075 (4) | 0.073 (4) | 0.084 (4) | 0.001 (3) | −0.004 (3) | 0.008 (3) |
C115 | 0.063 (3) | 0.059 (3) | 0.072 (3) | −0.006 (2) | −0.001 (2) | 0.008 (2) |
C116 | 0.066 (3) | 0.068 (3) | 0.067 (3) | −0.005 (2) | 0.004 (2) | 0.011 (2) |
C117 | 0.072 (3) | 0.065 (3) | 0.072 (3) | −0.006 (2) | 0.007 (3) | 0.007 (2) |
C118 | 0.075 (4) | 0.075 (4) | 0.106 (5) | −0.005 (3) | 0.016 (3) | 0.005 (3) |
C119 | 0.093 (4) | 0.064 (3) | 0.067 (3) | 0.000 (3) | −0.003 (3) | −0.002 (2) |
C120 | 0.077 (4) | 0.084 (4) | 0.108 (5) | −0.004 (3) | −0.002 (3) | −0.006 (4) |
C121 | 0.109 (6) | 0.121 (7) | 0.130 (7) | 0.005 (5) | −0.037 (5) | −0.033 (6) |
C122 | 0.22 (1) | 0.134 (9) | 0.110 (7) | −0.004 (9) | −0.085 (8) | −0.016 (6) |
C123 | 0.136 (7) | 0.098 (5) | 0.075 (4) | 0.004 (5) | −0.011 (4) | 0.010 (4) |
C124 | 0.077 (3) | 0.064 (3) | 0.070 (3) | −0.014 (3) | 0.005 (3) | −0.001 (2) |
C125 | 0.098 (5) | 0.072 (4) | 0.126 (6) | −0.012 (3) | 0.027 (4) | 0.021 (4) |
C126 | 0.137 (8) | 0.078 (5) | 0.155 (8) | −0.022 (5) | 0.062 (7) | 0.016 (5) |
C127 | 0.122 (7) | 0.107 (6) | 0.118 (6) | −0.040 (5) | 0.052 (5) | −0.023 (5) |
C128 | 0.083 (4) | 0.126 (7) | 0.093 (5) | −0.016 (4) | 0.019 (4) | −0.015 (5) |
C129 | 0.077 (4) | 0.097 (5) | 0.077 (4) | −0.007 (3) | 0.008 (3) | 0.003 (3) |
C130 | 0.071 (3) | 0.065 (3) | 0.070 (3) | −0.006 (2) | −0.003 (2) | 0.005 (2) |
C131 | 0.126 (6) | 0.077 (4) | 0.072 (4) | −0.008 (4) | 0.001 (4) | 0.000 (3) |
C132 | 0.157 (8) | 0.092 (5) | 0.093 (5) | −0.003 (5) | −0.017 (5) | −0.017 (4) |
C133 | 0.126 (6) | 0.066 (4) | 0.115 (6) | −0.007 (4) | −0.011 (5) | −0.009 (4) |
C134 | 0.103 (5) | 0.065 (4) | 0.101 (5) | −0.011 (3) | −0.010 (4) | 0.009 (3) |
C135 | 0.086 (4) | 0.064 (3) | 0.078 (3) | −0.013 (3) | −0.005 (3) | 0.013 (3) |
C136 | 0.084 (4) | 0.068 (3) | 0.081 (4) | 0.004 (3) | 0.017 (3) | 0.009 (3) |
C137 | 0.093 (5) | 0.097 (5) | 0.101 (5) | 0.009 (4) | 0.012 (4) | 0.005 (4) |
C138 | 0.115 (6) | 0.085 (5) | 0.103 (5) | 0.028 (4) | 0.013 (4) | −0.004 (4) |
C139 | 0.133 (7) | 0.082 (4) | 0.079 (4) | −0.001 (4) | 0.006 (4) | −0.005 (3) |
C140 | 0.113 (6) | 0.078 (4) | 0.095 (5) | −0.005 (4) | 0.006 (4) | −0.005 (3) |
C141 | 0.085 (4) | 0.083 (4) | 0.103 (5) | −0.004 (3) | 0.015 (4) | −0.006 (4) |
C142 | 0.103 (6) | 0.080 (5) | 0.20 (1) | −0.008 (4) | 0.068 (7) | −0.006 (6) |
C143 | 0.087 (6) | 0.154 (10) | 0.27 (2) | −0.047 (6) | 0.068 (8) | −0.07 (1) |
C144 | 0.15 (1) | 0.17 (1) | 0.40 (3) | −0.08 (1) | 0.12 (2) | −0.09 (2) |
C145 | 0.28 (3) | 0.14 (1) | 0.46 (4) | −0.03 (1) | 0.27 (3) | 0.00 (2) |
C146 | 0.23 (2) | 0.15 (1) | 0.40 (3) | 0.01 (1) | 0.22 (2) | 0.09 (2) |
C147 | 0.17 (1) | 0.147 (10) | 0.24 (2) | 0.031 (8) | 0.12 (1) | 0.09 (1) |
C148 | 0.064 (3) | 0.047 (2) | 0.062 (3) | −0.001 (2) | −0.001 (2) | 0.006 (2) |
C149 | 0.066 (3) | 0.048 (2) | 0.062 (3) | 0.000 (2) | −0.001 (2) | 0.008 (2) |
C150 | 0.066 (3) | 0.047 (2) | 0.067 (3) | −0.003 (2) | 0.001 (2) | 0.006 (2) |
C151 | 0.066 (3) | 0.047 (2) | 0.064 (3) | −0.004 (2) | 0.001 (2) | 0.005 (2) |
C152 | 0.061 (3) | 0.057 (3) | 0.063 (3) | 0.004 (2) | −0.001 (2) | 0.010 (2) |
C153 | 0.084 (4) | 0.061 (3) | 0.076 (3) | −0.002 (3) | 0.010 (3) | 0.012 (3) |
C154 | 0.113 (6) | 0.105 (5) | 0.083 (4) | 0.012 (4) | −0.005 (4) | 0.028 (4) |
C155 | 0.084 (4) | 0.122 (6) | 0.090 (4) | 0.020 (4) | −0.014 (4) | 0.021 (4) |
C156 | 0.069 (3) | 0.086 (4) | 0.080 (4) | 0.005 (3) | 0.005 (3) | 0.009 (3) |
C157 | 0.075 (3) | 0.047 (2) | 0.061 (3) | −0.007 (2) | 0.006 (2) | 0.004 (2) |
C158 | 0.084 (4) | 0.068 (3) | 0.072 (3) | −0.023 (3) | 0.013 (3) | 0.002 (3) |
C159 | 0.093 (4) | 0.090 (4) | 0.093 (4) | −0.028 (4) | 0.021 (4) | −0.013 (4) |
C160 | 0.124 (6) | 0.076 (4) | 0.092 (5) | −0.026 (4) | 0.042 (4) | −0.002 (3) |
C161 | 0.130 (6) | 0.077 (4) | 0.075 (4) | −0.001 (4) | 0.033 (4) | 0.014 (3) |
C162 | 0.104 (4) | 0.061 (3) | 0.067 (3) | −0.007 (3) | 0.009 (3) | 0.010 (2) |
C163 | 0.068 (3) | 0.053 (3) | 0.059 (3) | −0.007 (2) | 0.003 (2) | 0.006 (2) |
C164 | 0.085 (4) | 0.053 (3) | 0.075 (3) | −0.010 (2) | 0.001 (3) | 0.002 (2) |
C165 | 0.101 (4) | 0.069 (3) | 0.076 (4) | −0.011 (3) | 0.005 (3) | −0.015 (3) |
C166 | 0.099 (5) | 0.105 (5) | 0.066 (3) | −0.022 (4) | 0.010 (3) | −0.006 (3) |
C167 | 0.116 (5) | 0.087 (4) | 0.060 (3) | −0.006 (4) | 0.010 (3) | 0.009 (3) |
C168 | 0.100 (4) | 0.063 (3) | 0.070 (3) | −0.002 (3) | 0.004 (3) | 0.014 (3) |
C169 | 0.074 (3) | 0.059 (3) | 0.061 (3) | −0.015 (2) | 0.000 (2) | 0.002 (2) |
C170 | 0.094 (4) | 0.067 (3) | 0.078 (4) | −0.003 (3) | 0.006 (3) | −0.009 (3) |
C171 | 0.110 (5) | 0.082 (4) | 0.077 (4) | −0.009 (4) | 0.013 (4) | −0.014 (3) |
C172 | 0.133 (7) | 0.115 (6) | 0.071 (4) | −0.028 (5) | 0.008 (4) | −0.008 (4) |
C173 | 0.102 (6) | 0.180 (9) | 0.069 (4) | −0.016 (6) | −0.012 (4) | −0.010 (5) |
C174 | 0.081 (4) | 0.147 (7) | 0.066 (4) | −0.005 (4) | −0.001 (3) | −0.009 (4) |
C175 | 0.065 (3) | 0.053 (3) | 0.065 (3) | −0.005 (2) | −0.001 (2) | 0.008 (2) |
C176 | 0.082 (4) | 0.048 (3) | 0.092 (4) | −0.006 (2) | 0.009 (3) | 0.011 (3) |
C177 | 0.104 (5) | 0.055 (3) | 0.116 (5) | −0.016 (3) | 0.014 (4) | 0.020 (3) |
C178 | 0.107 (5) | 0.076 (4) | 0.113 (5) | −0.020 (4) | 0.013 (4) | 0.027 (4) |
C179 | 0.098 (5) | 0.087 (4) | 0.093 (4) | −0.014 (4) | 0.023 (4) | 0.022 (3) |
C180 | 0.076 (4) | 0.068 (3) | 0.088 (4) | −0.006 (3) | 0.015 (3) | 0.002 (3) |
O1—C23 | 1.22 (1) | C88—H57 | 0.948 |
O2—C29 | 1.22 (1) | C88—H58 | 0.950 |
O3—C36 | 1.21 (1) | C89—C90 | 1.53 (1) |
O4—C42 | 1.20 (1) | C89—H59 | 0.949 |
O5—C49 | 1.459 (9) | C89—H60 | 0.952 |
O5—H1 | 0.820 | C90—H61 | 0.950 |
O6—C52 | 1.41 (1) | C90—H62 | 0.951 |
O6—H2 | 0.820 | C91—C92 | 1.391 (9) |
O7—C50 | 1.421 (9) | C91—C96 | 1.377 (9) |
O7—C53 | 1.422 (10) | C92—C93 | 1.41 (1) |
O8—C51 | 1.409 (9) | C92—H63 | 0.951 |
O8—C53 | 1.436 (9) | C93—C94 | 1.35 (1) |
O9—C82 | 1.443 (8) | C93—H64 | 0.950 |
O9—H3 | 0.820 | C94—C95 | 1.39 (1) |
O10—C85 | 1.430 (8) | C94—H65 | 0.949 |
O10—H4 | 0.820 | C95—C96 | 1.37 (1) |
O11—C83 | 1.436 (8) | C95—H66 | 0.949 |
O11—C86 | 1.431 (8) | C96—H67 | 0.950 |
O12—C84 | 1.437 (8) | C97—C98 | 1.41 (1) |
O12—C86 | 1.423 (9) | C97—C102 | 1.389 (10) |
O13—C115 | 1.466 (8) | C98—C99 | 1.39 (1) |
O13—H5 | 0.820 | C98—H68 | 0.949 |
O14—C118 | 1.43 (1) | C99—C100 | 1.34 (1) |
O14—H6 | 0.820 | C99—H69 | 0.951 |
O15—C116 | 1.427 (8) | C100—C101 | 1.41 (1) |
O15—C119 | 1.423 (9) | C100—H70 | 0.952 |
O16—C117 | 1.429 (9) | C101—C102 | 1.37 (1) |
O16—C119 | 1.436 (9) | C101—H71 | 0.951 |
O17—C148 | 1.451 (8) | C102—H72 | 0.950 |
O17—H7 | 0.820 | C103—C104 | 1.37 (1) |
O18—C151 | 1.430 (8) | C103—C108 | 1.40 (1) |
O18—H8 | 0.820 | C104—C105 | 1.38 (1) |
O19—C149 | 1.433 (8) | C104—H73 | 0.951 |
O19—C152 | 1.407 (8) | C105—C106 | 1.34 (1) |
O20—C150 | 1.449 (8) | C105—H74 | 0.951 |
O20—C152 | 1.434 (8) | C106—C107 | 1.39 (1) |
N21—C29 | 1.31 (1) | C106—H75 | 0.951 |
N21—C30 | 1.46 (2) | C107—C108 | 1.39 (1) |
N21—C33 | 1.49 (2) | C107—H76 | 0.950 |
N22—C42 | 1.31 (1) | C108—H77 | 0.948 |
N22—C43 | 1.47 (2) | C109—C110 | 1.372 (9) |
N22—C46 | 1.48 (2) | C109—C114 | 1.410 (10) |
C23—C24 | 1.50 (2) | C110—C111 | 1.37 (1) |
C23—C28 | 1.42 (2) | C110—H78 | 0.952 |
C24—C25 | 1.44 (2) | C111—C112 | 1.40 (1) |
C24—H9 | 0.950 | C111—H79 | 0.950 |
C24—H10 | 0.950 | C112—C113 | 1.37 (1) |
C25—C26 | 1.50 (2) | C112—H80 | 0.949 |
C25—H11 | 0.952 | C113—C114 | 1.37 (1) |
C25—H12 | 0.950 | C113—H81 | 0.948 |
C26—C27 | 1.45 (1) | C114—H82 | 0.950 |
C26—H13 | 0.951 | C115—C116 | 1.536 (10) |
C26—H14 | 0.950 | C115—C124 | 1.518 (10) |
C27—C28 | 1.37 (1) | C115—C130 | 1.517 (9) |
C27—C29 | 1.48 (1) | C116—C117 | 1.553 (9) |
C28—H15 | 0.949 | C116—H83 | 0.949 |
C30—C31 | 1.49 (2) | C117—C118 | 1.54 (1) |
C30—H143 | 0.951 | C117—H84 | 0.950 |
C30—H144 | 0.950 | C118—C136 | 1.53 (1) |
C31—C32 | 1.50 (3) | C118—C142 | 1.55 (1) |
C31—H145 | 0.948 | C119—C120 | 1.52 (1) |
C31—H146 | 0.952 | C119—C123 | 1.50 (1) |
C32—H147 | 0.951 | C120—C121 | 1.49 (1) |
C32—H148 | 0.951 | C120—H85 | 0.950 |
C32—H149 | 0.946 | C120—H86 | 0.950 |
C33—C34 | 1.50 (3) | C121—C122 | 1.47 (2) |
C33—H150 | 0.949 | C121—H87 | 0.951 |
C33—H151 | 0.949 | C121—H88 | 0.950 |
C34—C35 | 1.30 (3) | C122—C123 | 1.55 (2) |
C34—H152 | 0.946 | C122—H89 | 0.950 |
C35—H153 | 0.960 | C122—H90 | 0.951 |
C35—H154 | 0.946 | C123—H91 | 0.950 |
C36—C37 | 1.46 (2) | C123—H92 | 0.950 |
C36—C41 | 1.46 (2) | C124—C125 | 1.38 (1) |
C37—C38 | 1.41 (3) | C124—C129 | 1.39 (1) |
C37—H20 | 0.949 | C125—C126 | 1.39 (1) |
C37—H21 | 0.952 | C125—H93 | 0.949 |
C38—C39 | 1.45 (2) | C126—C127 | 1.36 (2) |
C38—H18 | 0.953 | C126—H94 | 0.950 |
C38—H19 | 0.949 | C127—C128 | 1.37 (1) |
C39—C40 | 1.48 (1) | C127—H95 | 0.951 |
C39—H16 | 0.951 | C128—C129 | 1.42 (1) |
C39—H17 | 0.949 | C128—H96 | 0.952 |
C40—C41 | 1.33 (1) | C129—H97 | 0.950 |
C40—C42 | 1.51 (1) | C130—C131 | 1.40 (1) |
C41—H22 | 0.949 | C130—C135 | 1.393 (10) |
C43—C44 | 1.50 (3) | C131—C132 | 1.37 (1) |
C43—H162 | 0.951 | C131—H98 | 0.950 |
C43—H163 | 0.951 | C132—C133 | 1.38 (1) |
C44—C45 | 1.30 (4) | C132—H99 | 0.949 |
C44—H164 | 0.949 | C133—C134 | 1.35 (1) |
C45—H165 | 0.937 | C133—H100 | 0.949 |
C45—H166 | 0.947 | C134—C135 | 1.39 (1) |
C46—C47 | 1.55 (2) | C134—H101 | 0.950 |
C46—H155 | 0.950 | C135—H102 | 0.952 |
C46—H156 | 0.948 | C136—C137 | 1.39 (1) |
C47—C48 | 1.45 (3) | C136—C141 | 1.41 (1) |
C47—H157 | 0.952 | C137—C138 | 1.39 (1) |
C47—H158 | 0.948 | C137—H103 | 0.948 |
C48—H159 | 0.942 | C138—C139 | 1.36 (1) |
C48—H160 | 0.953 | C138—H104 | 0.949 |
C48—H161 | 0.956 | C139—C140 | 1.38 (1) |
C49—C50 | 1.554 (10) | C139—H105 | 0.951 |
C49—C58 | 1.535 (9) | C140—C141 | 1.38 (1) |
C49—C64 | 1.524 (9) | C140—H106 | 0.952 |
C50—C51 | 1.552 (9) | C141—H107 | 0.950 |
C50—H23 | 0.952 | C142—C143 | 1.380 (9) |
C51—C52 | 1.566 (10) | C142—C147 | 1.38 (1) |
C51—H24 | 0.948 | C143—C144 | 1.38 (1) |
C52—C70 | 1.54 (1) | C143—H108 | 0.951 |
C52—C76 | 1.555 (9) | C144—C145 | 1.38 (2) |
C53—C54 | 1.53 (1) | C144—H109 | 0.951 |
C53—C57 | 1.49 (1) | C145—C146 | 1.38 (2) |
C54—C55 | 1.45 (3) | C145—H110 | 0.950 |
C54—H25 | 0.950 | C146—C147 | 1.38 (2) |
C54—H26 | 0.948 | C146—H111 | 0.949 |
C55—C56 | 1.44 (3) | C147—H112 | 0.950 |
C55—H27 | 0.953 | C148—C149 | 1.564 (8) |
C55—H28 | 0.948 | C148—C157 | 1.512 (9) |
C56—C57 | 1.56 (3) | C148—C163 | 1.519 (9) |
C56—H29 | 0.951 | C149—C150 | 1.541 (9) |
C56—H30 | 0.949 | C149—H113 | 0.951 |
C57—H31 | 0.952 | C150—C151 | 1.556 (9) |
C57—H32 | 0.949 | C150—H114 | 0.950 |
C58—C59 | 1.39 (1) | C151—C169 | 1.523 (9) |
C58—C63 | 1.369 (10) | C151—C175 | 1.526 (9) |
C59—C60 | 1.39 (1) | C152—C153 | 1.538 (9) |
C59—H33 | 0.949 | C152—C156 | 1.530 (9) |
C60—C61 | 1.37 (1) | C153—C154 | 1.51 (1) |
C60—H34 | 0.949 | C153—H115 | 0.951 |
C61—C62 | 1.37 (1) | C153—H116 | 0.951 |
C61—H35 | 0.949 | C154—C155 | 1.47 (1) |
C62—C63 | 1.41 (1) | C154—H117 | 0.949 |
C62—H36 | 0.951 | C154—H118 | 0.949 |
C63—H37 | 0.951 | C155—C156 | 1.54 (1) |
C64—C65 | 1.389 (10) | C155—H119 | 0.948 |
C64—C69 | 1.393 (10) | C155—H120 | 0.950 |
C65—C66 | 1.39 (1) | C156—H121 | 0.951 |
C65—H38 | 0.950 | C156—H122 | 0.949 |
C66—C67 | 1.35 (1) | C157—C158 | 1.383 (10) |
C66—H39 | 0.948 | C157—C162 | 1.415 (9) |
C67—C68 | 1.36 (1) | C158—C159 | 1.39 (1) |
C67—H40 | 0.948 | C158—H123 | 0.948 |
C68—C69 | 1.40 (1) | C159—C160 | 1.41 (1) |
C68—H41 | 0.949 | C159—H124 | 0.948 |
C69—H42 | 0.951 | C160—C161 | 1.34 (1) |
C70—C71 | 1.39 (1) | C160—H125 | 0.950 |
C70—C75 | 1.40 (1) | C161—C162 | 1.40 (1) |
C71—C72 | 1.39 (1) | C161—H126 | 0.951 |
C71—H43 | 0.951 | C162—H127 | 0.952 |
C72—C73 | 1.37 (1) | C163—C164 | 1.383 (9) |
C72—H44 | 0.952 | C163—C168 | 1.394 (9) |
C73—C74 | 1.39 (1) | C164—C165 | 1.38 (1) |
C73—H45 | 0.950 | C164—H128 | 0.951 |
C74—C75 | 1.38 (1) | C165—C166 | 1.39 (1) |
C74—H46 | 0.948 | C165—H129 | 0.950 |
C75—H47 | 0.949 | C166—C167 | 1.38 (1) |
C76—C77 | 1.380 (10) | C166—H130 | 0.949 |
C76—C81 | 1.38 (1) | C167—C168 | 1.38 (1) |
C77—C78 | 1.38 (1) | C167—H131 | 0.949 |
C77—H48 | 0.949 | C168—H132 | 0.950 |
C78—C79 | 1.38 (2) | C169—C170 | 1.39 (1) |
C78—H49 | 0.950 | C169—C174 | 1.41 (1) |
C79—C80 | 1.38 (1) | C170—C171 | 1.37 (1) |
C79—H50 | 0.951 | C170—H133 | 0.948 |
C80—C81 | 1.38 (1) | C171—C172 | 1.37 (1) |
C80—H51 | 0.951 | C171—H134 | 0.950 |
C81—H52 | 0.950 | C172—C173 | 1.38 (1) |
C82—C83 | 1.528 (8) | C172—H135 | 0.951 |
C82—C91 | 1.527 (9) | C173—C174 | 1.38 (1) |
C82—C97 | 1.536 (9) | C173—H136 | 0.952 |
C83—C84 | 1.551 (9) | C174—H137 | 0.950 |
C83—H53 | 0.948 | C175—C176 | 1.395 (9) |
C84—C85 | 1.547 (9) | C175—C180 | 1.40 (1) |
C84—H54 | 0.951 | C176—C177 | 1.38 (1) |
C85—C103 | 1.534 (10) | C176—H138 | 0.950 |
C85—C109 | 1.540 (9) | C177—C178 | 1.38 (1) |
C86—C87 | 1.505 (9) | C177—H139 | 0.951 |
C86—C90 | 1.525 (10) | C178—C179 | 1.36 (1) |
C87—C88 | 1.51 (1) | C178—H140 | 0.950 |
C87—H55 | 0.948 | C179—C180 | 1.38 (1) |
C87—H56 | 0.951 | C179—H141 | 0.950 |
C88—C89 | 1.49 (1) | C180—H142 | 0.950 |
C49—O5—H1 | 109.5 | C82—C91—C96 | 123.4 (6) |
C52—O6—H2 | 109.5 | C92—C91—C96 | 119.3 (6) |
C50—O7—C53 | 109.8 (5) | C91—C92—C93 | 119.3 (6) |
C51—O8—C53 | 107.9 (6) | C91—C92—H63 | 120.3 |
C82—O9—H3 | 109.5 | C93—C92—H63 | 120.4 |
C85—O10—H4 | 109.5 | C92—C93—C94 | 119.9 (7) |
C83—O11—C86 | 107.8 (5) | C92—C93—H64 | 120.0 |
C84—O12—C86 | 110.3 (5) | C94—C93—H64 | 120.1 |
C115—O13—H5 | 109.5 | C93—C94—C95 | 120.7 (7) |
C118—O14—H6 | 109.5 | C93—C94—H65 | 119.6 |
C116—O15—C119 | 109.7 (5) | C95—C94—H65 | 119.7 |
C117—O16—C119 | 107.4 (5) | C94—C95—C96 | 119.9 (7) |
C148—O17—H7 | 109.5 | C94—C95—H66 | 120.1 |
C151—O18—H8 | 109.5 | C96—C95—H66 | 120.0 |
C149—O19—C152 | 107.7 (5) | C91—C96—C95 | 120.8 (7) |
C150—O20—C152 | 109.5 (5) | C91—C96—H67 | 119.5 |
C29—N21—C30 | 121 (1) | C95—C96—H67 | 119.7 |
C29—N21—C33 | 119 (1) | C82—C97—C98 | 119.2 (6) |
C30—N21—C33 | 119 (1) | C82—C97—C102 | 122.1 (6) |
C42—N22—C43 | 123 (1) | C98—C97—C102 | 118.7 (6) |
C42—N22—C46 | 121 (1) | C97—C98—C99 | 119.6 (7) |
C43—N22—C46 | 115 (1) | C97—C98—H68 | 120.3 |
O1—C23—C24 | 121 (1) | C99—C98—H68 | 120.1 |
O1—C23—C28 | 121 (1) | C98—C99—C100 | 121.7 (8) |
C24—C23—C28 | 116.9 (10) | C98—C99—H69 | 119.2 |
C23—C24—C25 | 117 (1) | C100—C99—H69 | 119.1 |
C23—C24—H9 | 107.7 | C99—C100—C101 | 119.2 (8) |
C23—C24—H10 | 107.6 | C99—C100—H70 | 120.4 |
C25—C24—H9 | 107.5 | C101—C100—H70 | 120.4 |
C25—C24—H10 | 107.4 | C100—C101—C102 | 120.5 (8) |
H9—C24—H10 | 109.5 | C100—C101—H71 | 119.7 |
C24—C25—C26 | 115 (1) | C102—C101—H71 | 119.8 |
C24—C25—H11 | 108.0 | C97—C102—C101 | 120.3 (8) |
C24—C25—H12 | 108.1 | C97—C102—H72 | 119.9 |
C26—C25—H11 | 108.0 | C101—C102—H72 | 119.8 |
C26—C25—H12 | 108.0 | C85—C103—C104 | 125.5 (7) |
H11—C25—H12 | 109.3 | C85—C103—C108 | 116.6 (6) |
C25—C26—C27 | 114 (1) | C104—C103—C108 | 117.9 (7) |
C25—C26—H13 | 108.2 | C103—C104—C105 | 121.1 (8) |
C25—C26—H14 | 108.1 | C103—C104—H73 | 119.5 |
C27—C26—H13 | 108.3 | C105—C104—H73 | 119.4 |
C27—C26—H14 | 108.3 | C104—C105—C106 | 121.6 (8) |
H13—C26—H14 | 109.3 | C104—C105—H74 | 119.2 |
C26—C27—C28 | 122.5 (10) | C106—C105—H74 | 119.2 |
C26—C27—C29 | 116.7 (9) | C105—C106—C107 | 118.8 (8) |
C28—C27—C29 | 119.4 (9) | C105—C106—H75 | 120.5 |
C23—C28—C27 | 121 (1) | C107—C106—H75 | 120.7 |
C23—C28—H15 | 119.1 | C106—C107—C108 | 120.6 (9) |
C27—C28—H15 | 119.1 | C106—C107—H76 | 119.7 |
O2—C29—N21 | 119.3 (10) | C108—C107—H76 | 119.8 |
O2—C29—C27 | 120.1 (9) | C103—C108—C107 | 120.0 (8) |
N21—C29—C27 | 120.6 (9) | C103—C108—H77 | 120.0 |
N21—C30—C31 | 106 (1) | C107—C108—H77 | 120.0 |
N21—C30—H143 | 110.1 | C85—C109—C110 | 122.6 (6) |
N21—C30—H144 | 110.1 | C85—C109—C114 | 119.3 (5) |
C31—C30—H143 | 110.2 | C110—C109—C114 | 118.1 (6) |
C31—C30—H144 | 110.1 | C109—C110—C111 | 122.0 (7) |
H143—C30—H144 | 109.4 | C109—C110—H78 | 119.0 |
C30—C31—C32 | 106 (1) | C111—C110—H78 | 119.0 |
C30—C31—H145 | 110.1 | C110—C111—C112 | 119.6 (7) |
C30—C31—H146 | 109.9 | C110—C111—H79 | 120.1 |
C32—C31—H145 | 110.2 | C112—C111—H79 | 120.3 |
C32—C31—H146 | 110.2 | C111—C112—C113 | 119.0 (8) |
H145—C31—H146 | 109.4 | C111—C112—H80 | 120.4 |
C31—C32—H147 | 109.3 | C113—C112—H80 | 120.5 |
C31—C32—H148 | 109.4 | C112—C113—C114 | 121.2 (8) |
C31—C32—H149 | 109.5 | C112—C113—H81 | 119.4 |
H147—C32—H148 | 109.2 | C114—C113—H81 | 119.4 |
H147—C32—H149 | 109.7 | C109—C114—C113 | 120.0 (7) |
H148—C32—H149 | 109.7 | C109—C114—H82 | 119.9 |
N21—C33—C34 | 111 (1) | C113—C114—H82 | 120.1 |
N21—C33—H150 | 108.9 | O13—C115—C116 | 105.2 (5) |
N21—C33—H151 | 108.8 | O13—C115—C124 | 107.0 (5) |
C34—C33—H150 | 108.8 | O13—C115—C130 | 107.0 (5) |
C34—C33—H151 | 109.0 | C116—C115—C124 | 112.2 (5) |
H150—C33—H151 | 109.6 | C116—C115—C130 | 114.4 (5) |
C33—C34—C35 | 119 (2) | C124—C115—C130 | 110.4 (6) |
C33—C34—H152 | 120.5 | O15—C116—C115 | 109.0 (5) |
C35—C34—H152 | 119.5 | O15—C116—C117 | 104.2 (5) |
C34—C35—H153 | 119.8 | O15—C116—H83 | 108.6 |
C34—C35—H154 | 120.8 | C115—C116—C117 | 117.3 (6) |
H153—C35—H154 | 119.4 | C115—C116—H83 | 108.8 |
O3—C36—C37 | 123 (1) | C117—C116—H83 | 108.6 |
O3—C36—C41 | 121 (1) | O16—C117—C116 | 100.1 (5) |
C37—C36—C41 | 115 (1) | O16—C117—C118 | 110.1 (6) |
C36—C37—C38 | 120 (1) | O16—C117—H84 | 108.6 |
C36—C37—H20 | 106.8 | C116—C117—C118 | 119.6 (6) |
C36—C37—H21 | 106.5 | C116—C117—H84 | 108.8 |
C38—C37—H20 | 107.0 | C118—C117—H84 | 108.8 |
C38—C37—H21 | 106.7 | O14—C118—C117 | 107.5 (7) |
H20—C37—H21 | 109.3 | O14—C118—C136 | 102.8 (6) |
C37—C38—C39 | 119 (1) | O14—C118—C142 | 110.1 (6) |
C37—C38—H18 | 106.8 | C117—C118—C136 | 112.4 (6) |
C37—C38—H19 | 107.1 | C117—C118—C142 | 111.9 (6) |
C39—C38—H18 | 106.9 | C136—C118—C142 | 111.7 (7) |
C39—C38—H19 | 107.1 | O15—C119—O16 | 104.8 (6) |
H18—C38—H19 | 109.3 | O15—C119—C120 | 114.6 (6) |
C38—C39—C40 | 115 (1) | O15—C119—C123 | 112.6 (6) |
C38—C39—H16 | 108.0 | O16—C119—C120 | 110.0 (6) |
C38—C39—H17 | 108.0 | O16—C119—C123 | 109.1 (7) |
C40—C39—H16 | 108.1 | C120—C119—C123 | 105.6 (7) |
C40—C39—H17 | 108.2 | C119—C120—C121 | 105.0 (8) |
H16—C39—H17 | 109.5 | C119—C120—H85 | 110.6 |
C39—C40—C41 | 123.0 (10) | C119—C120—H86 | 110.6 |
C39—C40—C42 | 116.2 (9) | C121—C120—H85 | 110.5 |
C41—C40—C42 | 119.2 (9) | C121—C120—H86 | 110.5 |
C36—C41—C40 | 122 (1) | H85—C120—H86 | 109.5 |
C36—C41—H22 | 118.7 | C120—C121—C122 | 102.7 (9) |
C40—C41—H22 | 118.9 | C120—C121—H87 | 111.2 |
O4—C42—N22 | 121.7 (9) | C120—C121—H88 | 111.3 |
O4—C42—C40 | 119.7 (9) | C122—C121—H87 | 111.0 |
N22—C42—C40 | 118.5 (8) | C122—C121—H88 | 111.1 |
N22—C43—C44 | 119 (1) | H87—C121—H88 | 109.4 |
N22—C43—H162 | 106.8 | C121—C122—C123 | 109.6 (10) |
N22—C43—H163 | 106.8 | C121—C122—H89 | 109.5 |
C44—C43—H162 | 106.9 | C121—C122—H90 | 109.4 |
C44—C43—H163 | 106.9 | C123—C122—H89 | 109.5 |
H162—C43—H163 | 109.3 | C123—C122—H90 | 109.5 |
C43—C44—C45 | 120 (2) | H89—C122—H90 | 109.3 |
C43—C44—H164 | 120.0 | C119—C123—C122 | 103.0 (8) |
C45—C44—H164 | 120.0 | C119—C123—H91 | 111.2 |
C44—C45—H165 | 119.8 | C119—C123—H92 | 111.1 |
C44—C45—H166 | 118.7 | C122—C123—H91 | 110.9 |
H165—C45—H166 | 120.0 | C122—C123—H92 | 111.0 |
N22—C46—C47 | 109 (1) | H91—C123—H92 | 109.5 |
N22—C46—H155 | 109.4 | C115—C124—C125 | 122.5 (6) |
N22—C46—H156 | 109.5 | C115—C124—C129 | 119.3 (6) |
C47—C46—H155 | 109.3 | C125—C124—C129 | 118.2 (7) |
C47—C46—H156 | 109.6 | C124—C125—C126 | 121.2 (8) |
H155—C46—H156 | 109.6 | C124—C125—H93 | 119.4 |
C46—C47—C48 | 110 (1) | C126—C125—H93 | 119.4 |
C46—C47—H157 | 109.1 | C125—C126—C127 | 119.9 (9) |
C46—C47—H158 | 109.4 | C125—C126—H94 | 120.1 |
C48—C47—H157 | 109.3 | C127—C126—H94 | 120.0 |
C48—C47—H158 | 109.4 | C126—C127—C128 | 121.1 (10) |
H157—C47—H158 | 109.5 | C126—C127—H95 | 119.5 |
C47—C48—H159 | 110.0 | C128—C127—H95 | 119.4 |
C47—C48—H160 | 109.2 | C127—C128—C129 | 119.1 (8) |
C47—C48—H161 | 109.4 | C127—C128—H96 | 120.5 |
H159—C48—H160 | 109.8 | C129—C128—H96 | 120.4 |
H159—C48—H161 | 109.7 | C124—C129—C128 | 120.4 (7) |
H160—C48—H161 | 108.7 | C124—C129—H97 | 119.8 |
O5—C49—C50 | 105.2 (5) | C128—C129—H97 | 119.7 |
O5—C49—C58 | 107.5 (5) | C115—C130—C131 | 118.5 (6) |
O5—C49—C64 | 108.5 (5) | C115—C130—C135 | 124.1 (6) |
C50—C49—C58 | 113.1 (5) | C131—C130—C135 | 117.3 (6) |
C50—C49—C64 | 112.2 (6) | C130—C131—C132 | 121.1 (8) |
C58—C49—C64 | 110.1 (5) | C130—C131—H98 | 119.4 |
O7—C50—C49 | 109.6 (5) | C132—C131—H98 | 119.5 |
O7—C50—C51 | 103.9 (5) | C131—C132—C133 | 120.7 (9) |
O7—C50—H23 | 109.1 | C131—C132—H99 | 119.6 |
C49—C50—C51 | 115.9 (5) | C133—C132—H99 | 119.7 |
C49—C50—H23 | 109.1 | C132—C133—C134 | 119.2 (8) |
C51—C50—H23 | 109.0 | C132—C133—H100 | 120.5 |
O8—C51—C50 | 100.8 (5) | C134—C133—H100 | 120.3 |
O8—C51—C52 | 110.0 (6) | C133—C134—C135 | 121.1 (8) |
O8—C51—H24 | 109.1 | C133—C134—H101 | 119.5 |
C50—C51—C52 | 118.3 (6) | C135—C134—H101 | 119.4 |
C50—C51—H24 | 109.1 | C130—C135—C134 | 120.6 (7) |
C52—C51—H24 | 109.1 | C130—C135—H102 | 119.7 |
O6—C52—C51 | 108.2 (6) | C134—C135—H102 | 119.7 |
O6—C52—C70 | 103.1 (6) | C118—C136—C137 | 118.0 (7) |
O6—C52—C76 | 110.7 (6) | C118—C136—C141 | 124.8 (7) |
C51—C52—C70 | 111.0 (6) | C137—C136—C141 | 116.6 (7) |
C51—C52—C76 | 111.2 (5) | C136—C137—C138 | 121.2 (8) |
C70—C52—C76 | 112.3 (6) | C136—C137—H103 | 119.4 |
O7—C53—O8 | 104.9 (6) | C138—C137—H103 | 119.4 |
O7—C53—C54 | 111.3 (7) | C137—C138—C139 | 121.2 (9) |
O7—C53—C57 | 112.6 (6) | C137—C138—H104 | 119.5 |
O8—C53—C54 | 111.0 (6) | C139—C138—H104 | 119.3 |
O8—C53—C57 | 110.1 (7) | C138—C139—C140 | 119.0 (8) |
C54—C53—C57 | 107.0 (8) | C138—C139—H105 | 120.6 |
C53—C54—C55 | 103 (1) | C140—C139—H105 | 120.4 |
C53—C54—H25 | 110.9 | C139—C140—C141 | 120.7 (8) |
C53—C54—H26 | 110.9 | C139—C140—H106 | 119.7 |
C55—C54—H25 | 111.0 | C141—C140—H106 | 119.6 |
C55—C54—H26 | 110.9 | C136—C141—C140 | 121.3 (8) |
H25—C54—H26 | 109.6 | C136—C141—H107 | 119.4 |
C54—C55—C56 | 108 (1) | C140—C141—H107 | 119.3 |
C54—C55—H27 | 109.7 | C118—C142—C143 | 120.4 (7) |
C54—C55—H28 | 109.9 | C118—C142—C147 | 119.6 (6) |
C56—C55—H27 | 109.6 | C143—C142—C147 | 120.0 (7) |
C56—C55—H28 | 109.8 | C142—C143—C144 | 120.0 (8) |
H27—C55—H28 | 109.4 | C142—C143—H108 | 119.9 |
C55—C56—C57 | 107 (1) | C144—C143—H108 | 120.1 |
C55—C56—H29 | 109.9 | C143—C144—C145 | 119.9 (9) |
C55—C56—H30 | 109.8 | C143—C144—H109 | 119.9 |
C57—C56—H29 | 109.8 | C145—C144—H109 | 120.2 |
C57—C56—H30 | 109.8 | C144—C145—C146 | 120 (1) |
H29—C56—H30 | 109.5 | C144—C145—H110 | 119.9 |
C53—C57—C56 | 102 (1) | C146—C145—H110 | 120.2 |
C53—C57—H31 | 111.2 | C145—C146—C147 | 120.0 (10) |
C53—C57—H32 | 111.2 | C145—C146—H111 | 119.9 |
C56—C57—H31 | 111.1 | C147—C146—H111 | 120.1 |
C56—C57—H32 | 111.2 | C142—C147—C146 | 120.0 (7) |
H31—C57—H32 | 109.4 | C142—C147—H112 | 120.0 |
C49—C58—C59 | 116.5 (6) | C146—C147—H112 | 120.0 |
C49—C58—C63 | 124.9 (6) | O17—C148—C149 | 104.8 (5) |
C59—C58—C63 | 118.5 (7) | O17—C148—C157 | 109.2 (5) |
C58—C59—C60 | 120.8 (7) | O17—C148—C163 | 106.7 (5) |
C58—C59—H33 | 119.6 | C149—C148—C157 | 112.8 (5) |
C60—C59—H33 | 119.7 | C149—C148—C163 | 112.8 (5) |
C59—C60—C61 | 120.1 (8) | C157—C148—C163 | 110.3 (5) |
C59—C60—H34 | 120.0 | O19—C149—C148 | 107.9 (5) |
C61—C60—H34 | 119.9 | O19—C149—C150 | 101.9 (5) |
C60—C61—C62 | 120.2 (8) | O19—C149—H113 | 109.6 |
C60—C61—H35 | 120.0 | C148—C149—C150 | 118.1 (5) |
C62—C61—H35 | 119.8 | C148—C149—H113 | 109.5 |
C61—C62—C63 | 119.6 (7) | C150—C149—H113 | 109.4 |
C61—C62—H36 | 120.2 | O20—C150—C149 | 103.2 (5) |
C63—C62—H36 | 120.2 | O20—C150—C151 | 110.2 (5) |
C58—C63—C62 | 120.8 (7) | O20—C150—H114 | 108.8 |
C58—C63—H37 | 119.6 | C149—C150—C151 | 117.0 (5) |
C62—C63—H37 | 119.6 | C149—C150—H114 | 108.8 |
C49—C64—C65 | 120.3 (6) | C151—C150—H114 | 108.6 |
C49—C64—C69 | 120.7 (6) | O18—C151—C150 | 107.6 (5) |
C65—C64—C69 | 119.0 (6) | O18—C151—C169 | 105.3 (5) |
C64—C65—C66 | 120.1 (7) | O18—C151—C175 | 110.2 (5) |
C64—C65—H38 | 119.9 | C150—C151—C169 | 112.4 (5) |
C66—C65—H38 | 120.0 | C150—C151—C175 | 111.4 (5) |
C65—C66—C67 | 120.5 (7) | C169—C151—C175 | 109.7 (5) |
C65—C66—H39 | 119.7 | O19—C152—O20 | 105.3 (5) |
C67—C66—H39 | 119.8 | O19—C152—C153 | 112.4 (6) |
C66—C67—C68 | 120.3 (8) | O19—C152—C156 | 110.4 (5) |
C66—C67—H40 | 119.8 | O20—C152—C153 | 111.5 (5) |
C68—C67—H40 | 119.9 | O20—C152—C156 | 112.5 (6) |
C67—C68—C69 | 120.9 (8) | C153—C152—C156 | 105.0 (5) |
C67—C68—H41 | 119.5 | C152—C153—C154 | 101.9 (6) |
C69—C68—H41 | 119.5 | C152—C153—H115 | 111.3 |
C64—C69—C68 | 119.2 (7) | C152—C153—H116 | 111.4 |
C64—C69—H42 | 120.4 | C154—C153—H115 | 111.4 |
C68—C69—H42 | 120.5 | C154—C153—H116 | 111.4 |
C52—C70—C71 | 116.9 (7) | H115—C153—H116 | 109.3 |
C52—C70—C75 | 125.1 (6) | C153—C154—C155 | 106.7 (7) |
C71—C70—C75 | 117.4 (7) | C153—C154—H117 | 110.0 |
C70—C71—C72 | 121.4 (8) | C153—C154—H118 | 110.1 |
C70—C71—H43 | 119.4 | C155—C154—H117 | 110.2 |
C72—C71—H43 | 119.3 | C155—C154—H118 | 110.2 |
C71—C72—C73 | 120.2 (9) | H117—C154—H118 | 109.6 |
C71—C72—H44 | 119.9 | C154—C155—C156 | 108.6 (7) |
C73—C72—H44 | 119.9 | C154—C155—H119 | 109.7 |
C72—C73—C74 | 119.4 (8) | C154—C155—H120 | 109.7 |
C72—C73—H45 | 120.2 | C156—C155—H119 | 109.6 |
C74—C73—H45 | 120.3 | C156—C155—H120 | 109.6 |
C73—C74—C75 | 120.5 (8) | H119—C155—H120 | 109.6 |
C73—C74—H46 | 119.7 | C152—C156—C155 | 102.9 (6) |
C75—C74—H46 | 119.8 | C152—C156—H121 | 111.0 |
C70—C75—C74 | 121.1 (7) | C152—C156—H122 | 111.1 |
C70—C75—H47 | 119.4 | C155—C156—H121 | 111.1 |
C74—C75—H47 | 119.5 | C155—C156—H122 | 111.2 |
C52—C76—C77 | 119.8 (6) | H121—C156—H122 | 109.5 |
C52—C76—C81 | 120.2 (6) | C148—C157—C158 | 120.8 (6) |
C77—C76—C81 | 120.0 (6) | C148—C157—C162 | 121.1 (6) |
C76—C77—C78 | 120.0 (8) | C158—C157—C162 | 118.1 (6) |
C76—C77—H48 | 120.0 | C157—C158—C159 | 121.8 (7) |
C78—C77—H48 | 120.0 | C157—C158—H123 | 119.0 |
C77—C78—C79 | 120.0 (8) | C159—C158—H123 | 119.1 |
C77—C78—H49 | 120.1 | C158—C159—C160 | 119.5 (8) |
C79—C78—H49 | 120.0 | C158—C159—H124 | 120.3 |
C78—C79—C80 | 120.0 (9) | C160—C159—H124 | 120.2 |
C78—C79—H50 | 120.0 | C159—C160—C161 | 119.0 (8) |
C80—C79—H50 | 120.0 | C159—C160—H125 | 120.6 |
C79—C80—C81 | 119.9 (9) | C161—C160—H125 | 120.5 |
C79—C80—H51 | 120.0 | C160—C161—C162 | 122.6 (8) |
C81—C80—H51 | 120.1 | C160—C161—H126 | 118.8 |
C76—C81—C80 | 120.0 (7) | C162—C161—H126 | 118.6 |
C76—C81—H52 | 120.1 | C157—C162—C161 | 119.0 (7) |
C80—C81—H52 | 120.0 | C157—C162—H127 | 120.5 |
O9—C82—C83 | 106.4 (5) | C161—C162—H127 | 120.5 |
O9—C82—C91 | 107.1 (5) | C148—C163—C164 | 118.1 (6) |
O9—C82—C97 | 107.6 (5) | C148—C163—C168 | 123.5 (5) |
C83—C82—C91 | 113.3 (5) | C164—C163—C168 | 118.3 (6) |
C83—C82—C97 | 112.5 (5) | C163—C164—C165 | 121.2 (6) |
C91—C82—C97 | 109.6 (5) | C163—C164—H128 | 119.4 |
O11—C83—C82 | 109.2 (5) | C165—C164—H128 | 119.4 |
O11—C83—C84 | 101.6 (5) | C164—C165—C166 | 119.7 (7) |
O11—C83—H53 | 108.7 | C164—C165—H129 | 120.1 |
C82—C83—C84 | 119.3 (5) | C166—C165—H129 | 120.2 |
C82—C83—H53 | 108.8 | C165—C166—C167 | 119.9 (7) |
C84—C83—H53 | 108.7 | C165—C166—H130 | 120.1 |
O12—C84—C83 | 104.0 (5) | C167—C166—H130 | 120.0 |
O12—C84—C85 | 110.8 (5) | C166—C167—C168 | 120.0 (7) |
O12—C84—H54 | 107.9 | C166—C167—H131 | 120.0 |
C83—C84—C85 | 117.7 (5) | C168—C167—H131 | 119.9 |
C83—C84—H54 | 108.0 | C163—C168—C167 | 120.8 (6) |
C85—C84—H54 | 108.0 | C163—C168—H132 | 119.5 |
O10—C85—C84 | 107.6 (5) | C167—C168—H132 | 119.6 |
O10—C85—C103 | 105.2 (5) | C151—C169—C170 | 125.6 (6) |
O10—C85—C109 | 110.9 (5) | C151—C169—C174 | 117.7 (6) |
C84—C85—C103 | 112.8 (5) | C170—C169—C174 | 116.7 (7) |
C84—C85—C109 | 111.3 (5) | C169—C170—C171 | 121.7 (7) |
C103—C85—C109 | 108.8 (5) | C169—C170—H133 | 119.2 |
O11—C86—O12 | 104.9 (5) | C171—C170—H133 | 119.2 |
O11—C86—C87 | 111.7 (5) | C170—C171—C172 | 121.3 (8) |
O11—C86—C90 | 109.0 (5) | C170—C171—H134 | 119.4 |
O12—C86—C87 | 112.7 (5) | C172—C171—H134 | 119.2 |
O12—C86—C90 | 113.2 (6) | C171—C172—C173 | 118.5 (8) |
C87—C86—C90 | 105.3 (6) | C171—C172—H135 | 120.8 |
C86—C87—C88 | 103.0 (6) | C173—C172—H135 | 120.6 |
C86—C87—H55 | 111.0 | C172—C173—C174 | 120.9 (8) |
C86—C87—H56 | 110.9 | C172—C173—H136 | 119.5 |
C88—C87—H55 | 111.1 | C174—C173—H136 | 119.6 |
C88—C87—H56 | 111.0 | C169—C174—C173 | 120.9 (8) |
H55—C87—H56 | 109.6 | C169—C174—H137 | 119.6 |
C87—C88—C89 | 106.1 (7) | C173—C174—H137 | 119.5 |
C87—C88—H57 | 110.3 | C151—C175—C176 | 122.1 (6) |
C87—C88—H58 | 110.3 | C151—C175—C180 | 120.4 (6) |
C89—C88—H57 | 110.2 | C176—C175—C180 | 117.5 (6) |
C89—C88—H58 | 110.2 | C175—C176—C177 | 121.8 (7) |
H57—C88—H58 | 109.6 | C175—C176—H138 | 119.1 |
C88—C89—C90 | 108.0 (7) | C177—C176—H138 | 119.1 |
C88—C89—H59 | 110.0 | C176—C177—C178 | 119.7 (7) |
C88—C89—H60 | 109.9 | C176—C177—H139 | 120.1 |
C90—C89—H59 | 109.8 | C178—C177—H139 | 120.2 |
C90—C89—H60 | 109.7 | C177—C178—C179 | 119.3 (8) |
H59—C89—H60 | 109.4 | C177—C178—H140 | 120.4 |
C86—C90—C89 | 103.6 (6) | C179—C178—H140 | 120.4 |
C86—C90—H61 | 111.0 | C178—C179—C180 | 122.1 (8) |
C86—C90—H62 | 111.0 | C178—C179—H141 | 119.0 |
C89—C90—H61 | 111.0 | C180—C179—H141 | 118.9 |
C89—C90—H62 | 111.0 | C175—C180—C179 | 119.6 (7) |
H61—C90—H62 | 109.3 | C175—C180—H142 | 120.2 |
C82—C91—C92 | 117.2 (6) | C179—C180—H142 | 120.2 |
D—H···A | D—H | H···A | D···A | D—H···A |
O5—H1···O1 | 0.82 | 1.95 | 2.734 (10) | 160 |
O6—H2···O5 | 0.82 | 1.87 | 2.667 (8) | 164 |
O9—H3···O2 | 0.82 | 1.94 | 2.700 (9) | 155 |
O10—H4···O9 | 0.82 | 1.83 | 2.647 (8) | 173 |
O13—H5···O3 | 0.82 | 1.91 | 2.719 (10) | 168 |
O14—H6···O13 | 0.82 | 1.87 | 2.677 (9) | 169 |
O17—H7···O4 | 0.82 | 1.89 | 2.709 (9) | 172 |
O18—H8···O17 | 0.82 | 1.83 | 2.637 (7) | 167 |
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