Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805031363/ob6591sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805031363/ob6591Isup2.hkl |
CCDC reference: 289868
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.004 Å
- Disorder in main residue
- R factor = 0.071
- wR factor = 0.200
- Data-to-parameter ratio = 15.7
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.71 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.12 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C40 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N3A PLAT301_ALERT_3_C Main Residue Disorder ......................... 4.00 Perc. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C39 - C40 ... 1.39 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C40 - C41 ... 1.38 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H50B .. CG1 .. 2.92 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H51B .. CG4 .. 2.89 Ang. PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 42.90 Deg. N4 -C40 -N3A 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 36.75 Deg. N4A -C43 -N3 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 14 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.
C28H42N2O3 | Z = 4 |
Mr = 454.64 | F(000) = 992 |
Triclinic, P1 | Dx = 1.113 Mg m−3 |
a = 7.9763 (14) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 13.666 (3) Å | Cell parameters from 4767 reflections |
c = 26.241 (5) Å | θ = 2.3–23.8° |
α = 93.706 (3)° | µ = 0.07 mm−1 |
β = 98.370 (3)° | T = 293 K |
γ = 105.294 (3)° | Plate, pale yellow |
V = 2713.7 (9) Å3 | 0.42 × 0.18 × 0.04 mm |
Bruker SMART CCD area-detector diffractometer | 9516 independent reflections |
Radiation source: fine-focus sealed tube | 6035 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.037 |
φ and ω scans | θmax = 25.0°, θmin = 0.8° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −9→8 |
Tmin = 0.970, Tmax = 0.995 | k = −16→16 |
19801 measured reflections | l = −31→31 |
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)] = 0.071 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.200 | H-atom parameters constrained |
S = 1.07 | w = 1/[σ2(Fo2) + (0.0927P)2 + 0.2585P] where P = (Fo2 + 2Fc2)/3 |
9516 reflections | (Δ/σ)max < 0.001 |
607 parameters | Δρmax = 0.25 e Å−3 |
0 restraints | Δρmin = −0.31 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
C1 | 0.8155 (6) | 1.5914 (3) | 0.61993 (13) | 0.1478 (14) | |
H1A | 0.7663 | 1.6467 | 0.6273 | 0.222* | |
H1B | 0.9407 | 1.6174 | 0.6219 | 0.222* | |
H1C | 0.7914 | 1.5432 | 0.6448 | 0.222* | |
C2 | 0.7353 (5) | 1.5401 (2) | 0.56709 (12) | 0.1178 (10) | |
H2A | 0.7595 | 1.5899 | 0.5425 | 0.141* | |
H2B | 0.6084 | 1.5173 | 0.5652 | 0.141* | |
C3 | 0.7970 (4) | 1.4510 (2) | 0.55064 (10) | 0.0965 (8) | |
H3A | 0.7737 | 1.4014 | 0.5754 | 0.116* | |
H3B | 0.9238 | 1.4739 | 0.5523 | 0.116* | |
C4 | 0.7153 (4) | 1.3983 (2) | 0.49736 (10) | 0.0966 (8) | |
H4A | 0.5888 | 1.3741 | 0.4959 | 0.116* | |
H4B | 0.7367 | 1.4481 | 0.4726 | 0.116* | |
C5 | 0.7808 (4) | 1.3103 (2) | 0.48092 (10) | 0.0980 (8) | |
H5A | 0.7600 | 1.2608 | 0.5058 | 0.118* | |
H5B | 0.9073 | 1.3346 | 0.4822 | 0.118* | |
C6 | 0.6978 (4) | 1.2567 (2) | 0.42732 (10) | 0.0986 (8) | |
H6A | 0.5717 | 1.2300 | 0.4260 | 0.118* | |
H6B | 0.7161 | 1.3060 | 0.4023 | 0.118* | |
C7 | 0.7722 (4) | 1.1704 (2) | 0.41231 (10) | 0.1005 (9) | |
H7A | 0.8969 | 1.1980 | 0.4115 | 0.121* | |
H7B | 0.7609 | 1.1236 | 0.4387 | 0.121* | |
C8 | 0.6838 (4) | 1.1122 (2) | 0.36075 (10) | 0.0943 (8) | |
H8A | 0.5601 | 1.0804 | 0.3614 | 0.113* | |
H8B | 0.6918 | 1.1579 | 0.3338 | 0.113* | |
O2 | 0.7712 (3) | 1.03646 (14) | 0.35080 (7) | 0.0996 (6) | |
C9 | 0.7094 (3) | 0.96964 (19) | 0.30725 (9) | 0.0759 (6) | |
C10 | 0.5711 (3) | 0.97206 (19) | 0.26947 (10) | 0.0844 (7) | |
H10A | 0.5138 | 1.0227 | 0.2725 | 0.101* | |
C11 | 0.5188 (3) | 0.89971 (19) | 0.22751 (10) | 0.0814 (7) | |
H11A | 0.4266 | 0.9028 | 0.2021 | 0.098* | |
C12 | 0.5986 (3) | 0.82206 (18) | 0.22175 (9) | 0.0683 (6) | |
C13 | 0.7416 (3) | 0.82223 (19) | 0.25932 (9) | 0.0766 (7) | |
H13A | 0.8010 | 0.7726 | 0.2561 | 0.092* | |
C14 | 0.7948 (3) | 0.8953 (2) | 0.30102 (10) | 0.0841 (7) | |
H14A | 0.8907 | 0.8948 | 0.3257 | 0.101* | |
N1 | 0.5205 (2) | 0.75386 (15) | 0.17700 (7) | 0.0722 (5) | |
N2 | 0.5660 (2) | 0.67293 (15) | 0.16842 (7) | 0.0686 (5) | |
O1 | 0.6854 (3) | 0.64482 (15) | 0.19635 (7) | 0.1118 (7) | |
C15 | 0.4709 (3) | 0.60613 (17) | 0.12266 (8) | 0.0618 (5) | |
C16 | 0.3266 (3) | 0.62632 (17) | 0.09275 (9) | 0.0689 (6) | |
H16A | 0.2914 | 0.6838 | 0.1018 | 0.083* | |
C17 | 0.2381 (3) | 0.56085 (17) | 0.05025 (9) | 0.0696 (6) | |
H17A | 0.1425 | 0.5744 | 0.0301 | 0.084* | |
C18 | 0.2882 (3) | 0.47392 (17) | 0.03633 (8) | 0.0635 (6) | |
C19 | 0.4335 (3) | 0.45515 (18) | 0.06614 (8) | 0.0689 (6) | |
H19A | 0.4697 | 0.3980 | 0.0571 | 0.083* | |
C20 | 0.5228 (3) | 0.52111 (18) | 0.10889 (8) | 0.0691 (6) | |
H20A | 0.6195 | 0.5083 | 0.1288 | 0.083* | |
O3 | 0.1872 (2) | 0.41373 (12) | −0.00583 (6) | 0.0746 (4) | |
C21 | 0.2293 (3) | 0.32240 (17) | −0.02298 (8) | 0.0676 (6) | |
H21A | 0.2246 | 0.2772 | 0.0041 | 0.081* | |
H21B | 0.3471 | 0.3391 | −0.0315 | 0.081* | |
C22 | 0.0955 (3) | 0.27161 (17) | −0.07008 (8) | 0.0701 (6) | |
H22A | 0.1000 | 0.3188 | −0.0963 | 0.084* | |
H22B | −0.0213 | 0.2566 | −0.0608 | 0.084* | |
C23 | 0.1239 (3) | 0.17369 (17) | −0.09296 (8) | 0.0677 (6) | |
H23A | 0.2409 | 0.1886 | −0.1021 | 0.081* | |
H23B | 0.1189 | 0.1264 | −0.0668 | 0.081* | |
C24 | −0.0099 (3) | 0.12306 (17) | −0.14031 (8) | 0.0717 (6) | |
H24A | −0.0031 | 0.1702 | −0.1665 | 0.086* | |
H24B | −0.1268 | 0.1099 | −0.1312 | 0.086* | |
C25 | 0.0121 (3) | 0.02399 (17) | −0.16355 (9) | 0.0744 (6) | |
H25A | 0.1303 | 0.0364 | −0.1716 | 0.089* | |
H25B | 0.0004 | −0.0243 | −0.1379 | 0.089* | |
C26 | −0.1188 (3) | −0.02337 (18) | −0.21200 (9) | 0.0772 (7) | |
H26A | −0.1144 | 0.0274 | −0.2363 | 0.093* | |
H26B | −0.2362 | −0.0409 | −0.2031 | 0.093* | |
C27 | −0.0905 (4) | −0.1176 (2) | −0.23868 (11) | 0.1008 (9) | |
H27A | 0.0280 | −0.1009 | −0.2468 | 0.121* | |
H27B | −0.0991 | −0.1694 | −0.2149 | 0.121* | |
C28 | −0.2199 (5) | −0.1611 (3) | −0.28782 (13) | 0.1428 (14) | |
H28A | −0.1941 | −0.2203 | −0.3027 | 0.214* | |
H28B | −0.2105 | −0.1108 | −0.3120 | 0.214* | |
H28C | −0.3374 | −0.1798 | −0.2801 | 0.214* | |
C29 | 0.7832 (6) | 0.9726 (3) | 0.55902 (16) | 0.1804 (19) | |
H29A | 0.7327 | 1.0275 | 0.5659 | 0.271* | |
H29B | 0.9086 | 0.9991 | 0.5617 | 0.271* | |
H29C | 0.7579 | 0.9243 | 0.5838 | 0.271* | |
C30 | 0.7057 (6) | 0.9206 (3) | 0.50541 (14) | 0.1395 (13) | |
H30A | 0.5787 | 0.8967 | 0.5029 | 0.167* | |
H30B | 0.7302 | 0.9706 | 0.4809 | 0.167* | |
C31 | 0.7716 (4) | 0.8325 (2) | 0.48976 (11) | 0.1107 (10) | |
H31A | 0.7490 | 0.7833 | 0.5147 | 0.133* | |
H31B | 0.8984 | 0.8568 | 0.4918 | 0.133* | |
C32 | 0.6938 (4) | 0.7788 (2) | 0.43685 (10) | 0.1024 (9) | |
H32A | 0.7133 | 0.8284 | 0.4120 | 0.123* | |
H32B | 0.5673 | 0.7527 | 0.4351 | 0.123* | |
C33 | 0.7643 (4) | 0.6921 (2) | 0.42068 (10) | 0.0950 (8) | |
H33A | 0.8895 | 0.7188 | 0.4204 | 0.114* | |
H33B | 0.7511 | 0.6443 | 0.4466 | 0.114* | |
C34 | 0.6781 (4) | 0.6350 (2) | 0.36876 (9) | 0.0915 (8) | |
H34A | 0.6924 | 0.6828 | 0.3429 | 0.110* | |
H34B | 0.5527 | 0.6091 | 0.3690 | 0.110* | |
C35 | 0.7459 (4) | 0.5475 (2) | 0.35239 (9) | 0.0898 (8) | |
H35A | 0.8700 | 0.5732 | 0.3502 | 0.108* | |
H35B | 0.7358 | 0.5003 | 0.3786 | 0.108* | |
C36 | 0.6492 (4) | 0.4913 (2) | 0.30133 (9) | 0.0848 (7) | |
H36A | 0.5251 | 0.4642 | 0.3031 | 0.102* | |
H36B | 0.6597 | 0.5373 | 0.2746 | 0.102* | |
O5 | 0.7227 (2) | 0.41004 (14) | 0.28909 (7) | 0.0923 (5) | |
C37 | 0.6476 (4) | 0.3447 (2) | 0.24588 (10) | 0.0818 (7) | |
C38 | 0.5047 (4) | 0.3511 (2) | 0.21091 (10) | 0.0906 (8) | |
H38A | 0.4536 | 0.4041 | 0.2158 | 0.109* | |
C39 | 0.4381 (4) | 0.2786 (2) | 0.16879 (11) | 0.1024 (9) | |
H39A | 0.3418 | 0.2830 | 0.1453 | 0.123* | |
C40 | 0.5128 (6) | 0.1987 (2) | 0.16080 (13) | 0.1154 (13) | |
C41 | 0.6574 (6) | 0.1954 (2) | 0.19621 (15) | 0.1164 (11) | |
H41A | 0.7097 | 0.1430 | 0.1914 | 0.140* | |
C42 | 0.7242 (4) | 0.2659 (2) | 0.23742 (12) | 0.0995 (9) | |
H42A | 0.8221 | 0.2620 | 0.2604 | 0.119* | |
C43 | 0.3558 (4) | −0.0045 (2) | 0.05743 (10) | 0.0843 (7) | |
C44 | 0.2171 (3) | −0.0220 (2) | 0.01714 (10) | 0.0818 (7) | |
H44A | 0.1506 | 0.0246 | 0.0139 | 0.098* | |
C45 | 0.1744 (3) | −0.10622 (18) | −0.01843 (9) | 0.0734 (6) | |
H45A | 0.0782 | −0.1172 | −0.0449 | 0.088* | |
C46 | 0.2744 (3) | −0.17481 (18) | −0.01489 (9) | 0.0663 (6) | |
C47 | 0.4155 (3) | −0.1569 (2) | 0.02513 (10) | 0.0828 (7) | |
H47A | 0.4840 | −0.2025 | 0.0277 | 0.099* | |
C48 | 0.4562 (3) | −0.0737 (2) | 0.06086 (10) | 0.0899 (8) | |
H48A | 0.5515 | −0.0631 | 0.0876 | 0.108* | |
O6 | 0.2472 (2) | −0.26004 (12) | −0.04771 (6) | 0.0780 (5) | |
C49 | 0.0985 (3) | −0.28797 (17) | −0.08829 (9) | 0.0723 (6) | |
H49A | 0.1052 | −0.2353 | −0.1116 | 0.087* | |
H49B | −0.0097 | −0.2971 | −0.0741 | 0.087* | |
C50 | 0.1017 (3) | −0.38606 (18) | −0.11665 (9) | 0.0745 (6) | |
H50A | 0.0965 | −0.4370 | −0.0924 | 0.089* | |
H50B | 0.2131 | −0.3756 | −0.1291 | 0.089* | |
C51 | −0.0458 (3) | −0.42735 (18) | −0.16191 (9) | 0.0767 (6) | |
H51A | −0.0436 | −0.3762 | −0.1860 | 0.092* | |
H51B | −0.1578 | −0.4410 | −0.1496 | 0.092* | |
C52 | −0.0315 (3) | −0.52444 (19) | −0.19003 (9) | 0.0815 (7) | |
H52A | 0.0845 | −0.5109 | −0.1998 | 0.098* | |
H52B | −0.0390 | −0.5756 | −0.1658 | 0.098* | |
C53 | −0.1654 (3) | −0.5690 (2) | −0.23744 (10) | 0.0873 (7) | |
H53A | −0.1592 | −0.5186 | −0.2620 | 0.105* | |
H53B | −0.2821 | −0.5844 | −0.2281 | 0.105* | |
C54 | −0.1399 (4) | −0.6667 (2) | −0.26381 (10) | 0.0914 (8) | |
H54A | −0.0209 | −0.6516 | −0.2715 | 0.110* | |
H54B | −0.1508 | −0.7177 | −0.2395 | 0.110* | |
C55 | −0.2655 (4) | −0.7110 (2) | −0.31240 (10) | 0.1028 (9) | |
H55A | −0.2613 | −0.6589 | −0.3359 | 0.123* | |
H55B | −0.3840 | −0.7316 | −0.3045 | 0.123* | |
C56 | −0.22693 (17) | −0.80187 (10) | −0.33911 (5) | 0.1224 (11) | |
H56A | −0.3126 | −0.8275 | −0.3700 | 0.184* | |
H56B | −0.2324 | −0.8543 | −0.3162 | 0.184* | |
H56C | −0.1112 | −0.7816 | −0.3481 | 0.184* | |
N3 | 0.37125 (17) | 0.09370 (10) | 0.08975 (5) | 0.0714 (12) | 0.60 |
N3A | 0.39367 (17) | 0.13950 (10) | 0.10960 (5) | 0.0567 (14) | 0.40 |
N4 | 0.49986 (17) | 0.10923 (10) | 0.12783 (5) | 0.0800 (12) | 0.60 |
N4A | 0.45417 (17) | 0.06138 (10) | 0.10398 (5) | 0.0644 (16) | 0.40 |
O4 | 0.24697 (17) | 0.14379 (10) | 0.08530 (5) | 0.0881 (11) | 0.60 |
O4A | 0.28850 (17) | 0.16409 (10) | 0.07555 (5) | 0.0520 (10) | 0.40 |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.203 (4) | 0.118 (3) | 0.120 (3) | 0.043 (3) | 0.039 (3) | −0.016 (2) |
C2 | 0.146 (3) | 0.110 (2) | 0.113 (2) | 0.053 (2) | 0.035 (2) | 0.0145 (19) |
C3 | 0.105 (2) | 0.095 (2) | 0.0875 (18) | 0.0274 (17) | 0.0115 (16) | 0.0066 (15) |
C4 | 0.109 (2) | 0.099 (2) | 0.0859 (18) | 0.0372 (17) | 0.0123 (16) | 0.0120 (15) |
C5 | 0.109 (2) | 0.092 (2) | 0.0898 (19) | 0.0301 (17) | 0.0031 (16) | 0.0044 (15) |
C6 | 0.112 (2) | 0.0898 (19) | 0.0939 (19) | 0.0322 (17) | 0.0125 (17) | 0.0032 (15) |
C7 | 0.119 (2) | 0.0860 (19) | 0.0919 (19) | 0.0305 (17) | 0.0031 (17) | 0.0021 (15) |
C8 | 0.109 (2) | 0.0876 (18) | 0.0897 (18) | 0.0389 (17) | 0.0081 (16) | 0.0035 (15) |
O2 | 0.1055 (14) | 0.0940 (13) | 0.0972 (13) | 0.0410 (11) | −0.0057 (11) | −0.0092 (11) |
C9 | 0.0774 (16) | 0.0749 (16) | 0.0757 (16) | 0.0237 (13) | 0.0088 (13) | 0.0086 (13) |
C10 | 0.0898 (18) | 0.0770 (16) | 0.0925 (18) | 0.0396 (14) | 0.0064 (15) | 0.0039 (14) |
C11 | 0.0811 (17) | 0.0822 (17) | 0.0878 (17) | 0.0405 (14) | 0.0036 (13) | 0.0081 (14) |
C12 | 0.0691 (15) | 0.0728 (15) | 0.0698 (14) | 0.0269 (12) | 0.0163 (12) | 0.0157 (12) |
C13 | 0.0749 (16) | 0.0796 (16) | 0.0867 (17) | 0.0375 (13) | 0.0166 (13) | 0.0165 (14) |
C14 | 0.0784 (17) | 0.0926 (18) | 0.0856 (17) | 0.0364 (15) | 0.0037 (13) | 0.0104 (15) |
N1 | 0.0750 (13) | 0.0749 (13) | 0.0786 (13) | 0.0388 (11) | 0.0150 (10) | 0.0147 (10) |
N2 | 0.0645 (12) | 0.0801 (13) | 0.0729 (12) | 0.0354 (10) | 0.0142 (10) | 0.0220 (10) |
O1 | 0.1226 (16) | 0.1135 (15) | 0.1096 (14) | 0.0742 (13) | −0.0185 (12) | −0.0016 (11) |
C15 | 0.0597 (13) | 0.0703 (14) | 0.0649 (13) | 0.0289 (11) | 0.0159 (11) | 0.0170 (11) |
C16 | 0.0671 (14) | 0.0703 (14) | 0.0803 (15) | 0.0351 (12) | 0.0145 (12) | 0.0152 (13) |
C17 | 0.0630 (14) | 0.0781 (15) | 0.0779 (15) | 0.0381 (12) | 0.0070 (12) | 0.0156 (13) |
C18 | 0.0587 (13) | 0.0732 (15) | 0.0677 (14) | 0.0296 (12) | 0.0150 (11) | 0.0170 (12) |
C19 | 0.0696 (14) | 0.0774 (15) | 0.0728 (14) | 0.0407 (12) | 0.0139 (12) | 0.0143 (12) |
C20 | 0.0637 (14) | 0.0840 (16) | 0.0715 (14) | 0.0396 (12) | 0.0100 (11) | 0.0184 (13) |
O3 | 0.0720 (10) | 0.0801 (10) | 0.0802 (10) | 0.0418 (9) | 0.0032 (8) | 0.0045 (9) |
C21 | 0.0676 (14) | 0.0769 (15) | 0.0691 (14) | 0.0340 (12) | 0.0163 (11) | 0.0171 (11) |
C22 | 0.0672 (14) | 0.0800 (15) | 0.0732 (14) | 0.0342 (12) | 0.0142 (12) | 0.0198 (12) |
C23 | 0.0649 (14) | 0.0778 (15) | 0.0688 (14) | 0.0307 (12) | 0.0131 (11) | 0.0188 (11) |
C24 | 0.0655 (14) | 0.0810 (16) | 0.0755 (15) | 0.0291 (12) | 0.0133 (12) | 0.0195 (12) |
C25 | 0.0711 (15) | 0.0760 (16) | 0.0822 (16) | 0.0285 (13) | 0.0140 (13) | 0.0175 (13) |
C26 | 0.0732 (16) | 0.0776 (16) | 0.0872 (16) | 0.0269 (13) | 0.0204 (13) | 0.0139 (13) |
C27 | 0.098 (2) | 0.0875 (19) | 0.120 (2) | 0.0284 (16) | 0.0290 (18) | 0.0005 (17) |
C28 | 0.158 (3) | 0.125 (3) | 0.132 (3) | 0.030 (2) | 0.020 (3) | −0.039 (2) |
C29 | 0.218 (5) | 0.147 (4) | 0.164 (4) | 0.034 (3) | 0.054 (3) | −0.050 (3) |
C30 | 0.188 (4) | 0.100 (2) | 0.136 (3) | 0.045 (3) | 0.040 (3) | 0.000 (2) |
C31 | 0.128 (3) | 0.097 (2) | 0.103 (2) | 0.0250 (19) | 0.0244 (19) | −0.0018 (17) |
C32 | 0.127 (2) | 0.094 (2) | 0.0904 (19) | 0.0380 (18) | 0.0165 (18) | 0.0125 (16) |
C33 | 0.106 (2) | 0.099 (2) | 0.0801 (17) | 0.0324 (17) | 0.0093 (15) | 0.0085 (15) |
C34 | 0.103 (2) | 0.0906 (19) | 0.0826 (17) | 0.0330 (16) | 0.0067 (15) | 0.0127 (14) |
C35 | 0.100 (2) | 0.0968 (19) | 0.0778 (16) | 0.0383 (16) | 0.0094 (14) | 0.0131 (14) |
C36 | 0.0897 (18) | 0.0918 (18) | 0.0765 (16) | 0.0341 (15) | 0.0082 (14) | 0.0094 (14) |
O5 | 0.1020 (13) | 0.0988 (13) | 0.0842 (12) | 0.0477 (11) | 0.0057 (10) | 0.0066 (10) |
C37 | 0.0953 (19) | 0.0784 (17) | 0.0738 (16) | 0.0222 (15) | 0.0237 (15) | 0.0108 (14) |
C38 | 0.094 (2) | 0.0914 (19) | 0.0832 (18) | 0.0218 (16) | 0.0120 (16) | 0.0100 (15) |
C39 | 0.106 (2) | 0.103 (2) | 0.0781 (18) | −0.0056 (19) | 0.0159 (16) | 0.0049 (17) |
C40 | 0.159 (4) | 0.075 (2) | 0.093 (2) | −0.021 (2) | 0.064 (2) | −0.0064 (18) |
C41 | 0.165 (4) | 0.079 (2) | 0.116 (3) | 0.028 (2) | 0.069 (3) | 0.011 (2) |
C42 | 0.119 (2) | 0.091 (2) | 0.105 (2) | 0.0441 (18) | 0.0385 (18) | 0.0230 (18) |
C43 | 0.0876 (19) | 0.0779 (18) | 0.0800 (18) | 0.0002 (15) | 0.0334 (16) | 0.0075 (14) |
C44 | 0.0820 (18) | 0.0757 (17) | 0.0919 (18) | 0.0240 (14) | 0.0222 (15) | 0.0129 (14) |
C45 | 0.0648 (14) | 0.0775 (16) | 0.0812 (15) | 0.0256 (12) | 0.0111 (12) | 0.0120 (13) |
C46 | 0.0552 (13) | 0.0713 (15) | 0.0748 (14) | 0.0180 (11) | 0.0128 (11) | 0.0191 (12) |
C47 | 0.0676 (16) | 0.0902 (19) | 0.0910 (18) | 0.0259 (14) | 0.0034 (14) | 0.0181 (15) |
C48 | 0.0684 (16) | 0.113 (2) | 0.0792 (17) | 0.0127 (16) | 0.0038 (13) | 0.0183 (17) |
O6 | 0.0686 (10) | 0.0785 (11) | 0.0904 (11) | 0.0338 (8) | 0.0006 (9) | 0.0061 (9) |
C49 | 0.0644 (14) | 0.0811 (16) | 0.0770 (15) | 0.0277 (12) | 0.0131 (12) | 0.0139 (12) |
C50 | 0.0698 (15) | 0.0753 (15) | 0.0869 (16) | 0.0292 (12) | 0.0200 (13) | 0.0160 (13) |
C51 | 0.0708 (15) | 0.0836 (17) | 0.0828 (16) | 0.0285 (13) | 0.0189 (13) | 0.0172 (13) |
C52 | 0.0787 (17) | 0.0875 (17) | 0.0839 (17) | 0.0304 (14) | 0.0175 (14) | 0.0106 (14) |
C53 | 0.0841 (18) | 0.0986 (19) | 0.0848 (17) | 0.0325 (15) | 0.0163 (14) | 0.0157 (15) |
C54 | 0.0879 (19) | 0.101 (2) | 0.0907 (18) | 0.0381 (16) | 0.0089 (15) | 0.0121 (15) |
C55 | 0.101 (2) | 0.120 (2) | 0.095 (2) | 0.0451 (18) | 0.0106 (17) | 0.0142 (17) |
C56 | 0.130 (3) | 0.123 (3) | 0.120 (2) | 0.053 (2) | 0.018 (2) | −0.008 (2) |
N3 | 0.055 (2) | 0.081 (3) | 0.075 (3) | 0.012 (2) | 0.0083 (18) | 0.020 (2) |
N3A | 0.047 (3) | 0.060 (3) | 0.065 (3) | 0.019 (2) | 0.003 (2) | 0.016 (3) |
N4 | 0.067 (2) | 0.086 (3) | 0.091 (3) | 0.026 (2) | 0.010 (2) | 0.024 (3) |
N4A | 0.049 (3) | 0.075 (4) | 0.073 (4) | 0.028 (3) | −0.002 (3) | 0.019 (3) |
O4 | 0.0695 (19) | 0.093 (2) | 0.110 (3) | 0.0345 (18) | 0.012 (2) | 0.024 (2) |
O4A | 0.049 (2) | 0.048 (2) | 0.064 (2) | 0.0212 (18) | 0.0048 (19) | 0.0209 (19) |
C1—C2 | 1.484 (4) | C29—H29B | 0.9600 |
C1—H1A | 0.9600 | C29—H29C | 0.9600 |
C1—H1B | 0.9600 | C30—C31 | 1.492 (4) |
C1—H1C | 0.9600 | C30—H30A | 0.9700 |
C2—C3 | 1.490 (4) | C30—H30B | 0.9700 |
C2—H2A | 0.9700 | C31—C32 | 1.493 (4) |
C2—H2B | 0.9700 | C31—H31A | 0.9700 |
C3—C4 | 1.501 (3) | C31—H31B | 0.9700 |
C3—H3A | 0.9700 | C32—C33 | 1.503 (4) |
C3—H3B | 0.9700 | C32—H32A | 0.9700 |
C4—C5 | 1.495 (4) | C32—H32B | 0.9700 |
C4—H4A | 0.9700 | C33—C34 | 1.498 (3) |
C4—H4B | 0.9700 | C33—H33A | 0.9700 |
C5—C6 | 1.514 (3) | C33—H33B | 0.9700 |
C5—H5A | 0.9700 | C34—C35 | 1.500 (3) |
C5—H5B | 0.9700 | C34—H34A | 0.9700 |
C6—C7 | 1.508 (4) | C34—H34B | 0.9700 |
C6—H6A | 0.9700 | C35—C36 | 1.494 (3) |
C6—H6B | 0.9700 | C35—H35A | 0.9700 |
C7—C8 | 1.499 (4) | C35—H35B | 0.9700 |
C7—H7A | 0.9700 | C36—O5 | 1.425 (3) |
C7—H7B | 0.9700 | C36—H36A | 0.9700 |
C8—O2 | 1.423 (3) | C36—H36B | 0.9700 |
C8—H8A | 0.9700 | O5—C37 | 1.353 (3) |
C8—H8B | 0.9700 | C37—C38 | 1.381 (4) |
O2—C9 | 1.359 (3) | C37—C42 | 1.393 (4) |
C9—C14 | 1.377 (3) | C38—C39 | 1.377 (4) |
C9—C10 | 1.380 (3) | C38—H38A | 0.9300 |
C10—C11 | 1.368 (3) | C39—C40 | 1.393 (5) |
C10—H10A | 0.9300 | C39—H39A | 0.9300 |
C11—C12 | 1.385 (3) | C40—C41 | 1.384 (5) |
C11—H11A | 0.9300 | C40—N4 | 1.423 (3) |
C12—C13 | 1.394 (3) | C40—N3A | 1.563 (4) |
C12—N1 | 1.406 (3) | C41—C42 | 1.345 (4) |
C13—C14 | 1.370 (3) | C41—H41A | 0.9300 |
C13—H13A | 0.9300 | C42—H42A | 0.9300 |
C14—H14A | 0.9300 | C43—C44 | 1.374 (4) |
N1—N2 | 1.269 (2) | C43—C48 | 1.390 (4) |
N2—O1 | 1.272 (2) | C43—N4A | 1.458 (3) |
N2—C15 | 1.442 (3) | C43—N3 | 1.507 (3) |
C15—C20 | 1.377 (3) | C44—C45 | 1.369 (3) |
C15—C16 | 1.396 (3) | C44—H44A | 0.9300 |
C16—C17 | 1.360 (3) | C45—C46 | 1.381 (3) |
C16—H16A | 0.9300 | C45—H45A | 0.9300 |
C17—C18 | 1.393 (3) | C46—O6 | 1.352 (3) |
C17—H17A | 0.9300 | C46—C47 | 1.381 (3) |
C18—O3 | 1.350 (3) | C47—C48 | 1.362 (4) |
C18—C19 | 1.392 (3) | C47—H47A | 0.9300 |
C19—C20 | 1.370 (3) | C48—H48A | 0.9300 |
C19—H19A | 0.9300 | O6—C49 | 1.424 (3) |
C20—H20A | 0.9300 | C49—C50 | 1.499 (3) |
O3—C21 | 1.437 (2) | C49—H49A | 0.9700 |
C21—C22 | 1.504 (3) | C49—H49B | 0.9700 |
C21—H21A | 0.9700 | C50—C51 | 1.506 (3) |
C21—H21B | 0.9700 | C50—H50A | 0.9700 |
C22—C23 | 1.516 (3) | C50—H50B | 0.9700 |
C22—H22A | 0.9700 | C51—C52 | 1.515 (3) |
C22—H22B | 0.9700 | C51—H51A | 0.9700 |
C23—C24 | 1.508 (3) | C51—H51B | 0.9700 |
C23—H23A | 0.9700 | C52—C53 | 1.494 (3) |
C23—H23B | 0.9700 | C52—H52A | 0.9700 |
C24—C25 | 1.512 (3) | C52—H52B | 0.9700 |
C24—H24A | 0.9700 | C53—C54 | 1.539 (3) |
C24—H24B | 0.9700 | C53—H53A | 0.9700 |
C25—C26 | 1.509 (3) | C53—H53B | 0.9700 |
C25—H25A | 0.9700 | C54—C55 | 1.485 (3) |
C25—H25B | 0.9700 | C54—H54A | 0.9700 |
C26—C27 | 1.510 (3) | C54—H54B | 0.9700 |
C26—H26A | 0.9700 | C55—C56 | 1.510 (3) |
C26—H26B | 0.9700 | C55—H55A | 0.9700 |
C27—C28 | 1.507 (4) | C55—H55B | 0.9700 |
C27—H27A | 0.9700 | C56—H56A | 0.9600 |
C27—H27B | 0.9700 | C56—H56B | 0.9600 |
C28—H28A | 0.9600 | C56—H56C | 0.9600 |
C28—H28B | 0.9600 | N3—N4 | 1.2866 |
C28—H28C | 0.9600 | N3—O4 | 1.3415 |
C29—C30 | 1.501 (5) | N3A—O4A | 1.2588 |
C29—H29A | 0.9600 | N3A—N4A | 1.2911 |
C2—C1—H1A | 109.5 | H29B—C29—H29C | 109.5 |
C2—C1—H1B | 109.5 | C31—C30—C29 | 115.2 (4) |
H1A—C1—H1B | 109.5 | C31—C30—H30A | 108.5 |
C2—C1—H1C | 109.5 | C29—C30—H30A | 108.5 |
H1A—C1—H1C | 109.5 | C31—C30—H30B | 108.5 |
H1B—C1—H1C | 109.5 | C29—C30—H30B | 108.5 |
C1—C2—C3 | 115.5 (3) | H30A—C30—H30B | 107.5 |
C1—C2—H2A | 108.4 | C30—C31—C32 | 115.9 (3) |
C3—C2—H2A | 108.4 | C30—C31—H31A | 108.3 |
C1—C2—H2B | 108.4 | C32—C31—H31A | 108.3 |
C3—C2—H2B | 108.4 | C30—C31—H31B | 108.3 |
H2A—C2—H2B | 107.5 | C32—C31—H31B | 108.3 |
C2—C3—C4 | 115.8 (3) | H31A—C31—H31B | 107.4 |
C2—C3—H3A | 108.3 | C31—C32—C33 | 115.7 (3) |
C4—C3—H3A | 108.3 | C31—C32—H32A | 108.3 |
C2—C3—H3B | 108.3 | C33—C32—H32A | 108.3 |
C4—C3—H3B | 108.3 | C31—C32—H32B | 108.3 |
H3A—C3—H3B | 107.4 | C33—C32—H32B | 108.3 |
C5—C4—C3 | 115.2 (2) | H32A—C32—H32B | 107.4 |
C5—C4—H4A | 108.5 | C34—C33—C32 | 115.2 (2) |
C3—C4—H4A | 108.5 | C34—C33—H33A | 108.5 |
C5—C4—H4B | 108.5 | C32—C33—H33A | 108.5 |
C3—C4—H4B | 108.5 | C34—C33—H33B | 108.5 |
H4A—C4—H4B | 107.5 | C32—C33—H33B | 108.5 |
C4—C5—C6 | 115.3 (2) | H33A—C33—H33B | 107.5 |
C4—C5—H5A | 108.4 | C33—C34—C35 | 115.8 (2) |
C6—C5—H5A | 108.4 | C33—C34—H34A | 108.3 |
C4—C5—H5B | 108.4 | C35—C34—H34A | 108.3 |
C6—C5—H5B | 108.4 | C33—C34—H34B | 108.3 |
H5A—C5—H5B | 107.5 | C35—C34—H34B | 108.3 |
C7—C6—C5 | 113.0 (2) | H34A—C34—H34B | 107.4 |
C7—C6—H6A | 109.0 | C36—C35—C34 | 113.0 (2) |
C5—C6—H6A | 109.0 | C36—C35—H35A | 109.0 |
C7—C6—H6B | 109.0 | C34—C35—H35A | 109.0 |
C5—C6—H6B | 109.0 | C36—C35—H35B | 109.0 |
H6A—C6—H6B | 107.8 | C34—C35—H35B | 109.0 |
C8—C7—C6 | 113.7 (2) | H35A—C35—H35B | 107.8 |
C8—C7—H7A | 108.8 | O5—C36—C35 | 108.9 (2) |
C6—C7—H7A | 108.8 | O5—C36—H36A | 109.9 |
C8—C7—H7B | 108.8 | C35—C36—H36A | 109.9 |
C6—C7—H7B | 108.8 | O5—C36—H36B | 109.9 |
H7A—C7—H7B | 107.7 | C35—C36—H36B | 109.9 |
O2—C8—C7 | 107.6 (2) | H36A—C36—H36B | 108.3 |
O2—C8—H8A | 110.2 | C37—O5—C36 | 119.0 (2) |
C7—C8—H8A | 110.2 | O5—C37—C38 | 125.2 (3) |
O2—C8—H8B | 110.2 | O5—C37—C42 | 115.5 (3) |
C7—C8—H8B | 110.2 | C38—C37—C42 | 119.3 (3) |
H8A—C8—H8B | 108.5 | C39—C38—C37 | 119.7 (3) |
C9—O2—C8 | 119.0 (2) | C39—C38—H38A | 120.2 |
O2—C9—C14 | 116.2 (2) | C37—C38—H38A | 120.2 |
O2—C9—C10 | 125.0 (2) | C38—C39—C40 | 121.0 (3) |
C14—C9—C10 | 118.8 (2) | C38—C39—H39A | 119.5 |
C11—C10—C9 | 119.8 (2) | C40—C39—H39A | 119.5 |
C11—C10—H10A | 120.1 | C41—C40—C39 | 117.8 (3) |
C9—C10—H10A | 120.1 | C41—C40—N4 | 97.8 (4) |
C10—C11—C12 | 122.1 (2) | C39—C40—N4 | 144.4 (4) |
C10—C11—H11A | 119.0 | C41—C40—N3A | 140.7 (4) |
C12—C11—H11A | 119.0 | C39—C40—N3A | 101.5 (3) |
C11—C12—C13 | 117.6 (2) | N4—C40—N3A | 42.90 (9) |
C11—C12—N1 | 112.9 (2) | C42—C41—C40 | 121.8 (3) |
C13—C12—N1 | 129.5 (2) | C42—C41—H41A | 119.1 |
C14—C13—C12 | 120.1 (2) | C40—C41—H41A | 119.1 |
C14—C13—H13A | 120.0 | C41—C42—C37 | 120.3 (3) |
C12—C13—H13A | 120.0 | C41—C42—H42A | 119.8 |
C13—C14—C9 | 121.5 (2) | C37—C42—H42A | 119.8 |
C13—C14—H14A | 119.2 | C44—C43—C48 | 118.4 (2) |
C9—C14—H14A | 119.2 | C44—C43—N4A | 146.2 (3) |
N2—N1—C12 | 121.07 (19) | C48—C43—N4A | 95.4 (2) |
N1—N2—O1 | 126.5 (2) | C44—C43—N3 | 109.6 (3) |
N1—N2—C15 | 116.29 (18) | C48—C43—N3 | 132.0 (3) |
O1—N2—C15 | 117.22 (19) | N4A—C43—N3 | 36.75 (7) |
C20—C15—C16 | 120.0 (2) | C45—C44—C43 | 121.6 (3) |
C20—C15—N2 | 119.21 (19) | C45—C44—H44A | 119.2 |
C16—C15—N2 | 120.7 (2) | C43—C44—H44A | 119.2 |
C17—C16—C15 | 119.2 (2) | C44—C45—C46 | 119.9 (2) |
C17—C16—H16A | 120.4 | C44—C45—H45A | 120.1 |
C15—C16—H16A | 120.4 | C46—C45—H45A | 120.1 |
C16—C17—C18 | 121.2 (2) | O6—C46—C47 | 115.6 (2) |
C16—C17—H17A | 119.4 | O6—C46—C45 | 125.6 (2) |
C18—C17—H17A | 119.4 | C47—C46—C45 | 118.8 (2) |
O3—C18—C19 | 125.4 (2) | C48—C47—C46 | 121.2 (3) |
O3—C18—C17 | 115.51 (19) | C48—C47—H47A | 119.4 |
C19—C18—C17 | 119.1 (2) | C46—C47—H47A | 119.4 |
C20—C19—C18 | 119.8 (2) | C47—C48—C43 | 120.2 (3) |
C20—C19—H19A | 120.1 | C47—C48—H48A | 119.9 |
C18—C19—H19A | 120.1 | C43—C48—H48A | 119.9 |
C19—C20—C15 | 120.7 (2) | C46—O6—C49 | 119.53 (17) |
C19—C20—H20A | 119.6 | O6—C49—C50 | 106.93 (18) |
C15—C20—H20A | 119.6 | O6—C49—H49A | 110.3 |
C18—O3—C21 | 119.28 (16) | C50—C49—H49A | 110.3 |
O3—C21—C22 | 107.34 (16) | O6—C49—H49B | 110.3 |
O3—C21—H21A | 110.2 | C50—C49—H49B | 110.3 |
C22—C21—H21A | 110.2 | H49A—C49—H49B | 108.6 |
O3—C21—H21B | 110.2 | C49—C50—C51 | 114.75 (19) |
C22—C21—H21B | 110.2 | C49—C50—H50A | 108.6 |
H21A—C21—H21B | 108.5 | C51—C50—H50A | 108.6 |
C21—C22—C23 | 113.45 (17) | C49—C50—H50B | 108.6 |
C21—C22—H22A | 108.9 | C51—C50—H50B | 108.6 |
C23—C22—H22A | 108.9 | H50A—C50—H50B | 107.6 |
C21—C22—H22B | 108.9 | C50—C51—C52 | 112.17 (19) |
C23—C22—H22B | 108.9 | C50—C51—H51A | 109.2 |
H22A—C22—H22B | 107.7 | C52—C51—H51A | 109.2 |
C24—C23—C22 | 113.40 (17) | C50—C51—H51B | 109.2 |
C24—C23—H23A | 108.9 | C52—C51—H51B | 109.2 |
C22—C23—H23A | 108.9 | H51A—C51—H51B | 107.9 |
C24—C23—H23B | 108.9 | C53—C52—C51 | 116.8 (2) |
C22—C23—H23B | 108.9 | C53—C52—H52A | 108.1 |
H23A—C23—H23B | 107.7 | C51—C52—H52A | 108.1 |
C23—C24—C25 | 114.86 (18) | C53—C52—H52B | 108.1 |
C23—C24—H24A | 108.6 | C51—C52—H52B | 108.1 |
C25—C24—H24A | 108.6 | H52A—C52—H52B | 107.3 |
C23—C24—H24B | 108.6 | C52—C53—C54 | 113.3 (2) |
C25—C24—H24B | 108.6 | C52—C53—H53A | 108.9 |
H24A—C24—H24B | 107.5 | C54—C53—H53A | 108.9 |
C26—C25—C24 | 114.02 (18) | C52—C53—H53B | 108.9 |
C26—C25—H25A | 108.7 | C54—C53—H53B | 108.9 |
C24—C25—H25A | 108.7 | H53A—C53—H53B | 107.7 |
C26—C25—H25B | 108.7 | C55—C54—C53 | 115.0 (2) |
C24—C25—H25B | 108.7 | C55—C54—H54A | 108.5 |
H25A—C25—H25B | 107.6 | C53—C54—H54A | 108.5 |
C25—C26—C27 | 115.3 (2) | C55—C54—H54B | 108.5 |
C25—C26—H26A | 108.5 | C53—C54—H54B | 108.5 |
C27—C26—H26A | 108.5 | H54A—C54—H54B | 107.5 |
C25—C26—H26B | 108.5 | C54—C55—C56 | 113.2 (2) |
C27—C26—H26B | 108.5 | C54—C55—H55A | 108.9 |
H26A—C26—H26B | 107.5 | C56—C55—H55A | 108.9 |
C28—C27—C26 | 113.9 (3) | C54—C55—H55B | 108.9 |
C28—C27—H27A | 108.8 | C56—C55—H55B | 108.9 |
C26—C27—H27A | 108.8 | H55A—C55—H55B | 107.7 |
C28—C27—H27B | 108.8 | C55—C56—H56A | 109.5 |
C26—C27—H27B | 108.8 | C55—C56—H56B | 109.5 |
H27A—C27—H27B | 107.7 | H56A—C56—H56B | 109.5 |
C27—C28—H28A | 109.5 | C55—C56—H56C | 109.5 |
C27—C28—H28B | 109.5 | H56A—C56—H56C | 109.5 |
H28A—C28—H28B | 109.5 | H56B—C56—H56C | 109.5 |
C27—C28—H28C | 109.5 | N4—N3—O4 | 125.4 |
H28A—C28—H28C | 109.5 | N4—N3—C43 | 109.45 (14) |
H28B—C28—H28C | 109.5 | O4—N3—C43 | 123.76 (14) |
C30—C29—H29A | 109.5 | O4A—N3A—N4A | 124.7 |
C30—C29—H29B | 109.5 | O4A—N3A—C40 | 132.35 (18) |
H29A—C29—H29B | 109.5 | N4A—N3A—C40 | 101.80 (18) |
C30—C29—H29C | 109.5 | N3—N4—C40 | 111.1 (2) |
H29A—C29—H29C | 109.5 | N3A—N4A—C43 | 109.66 (14) |
C1—C2—C3—C4 | 179.6 (3) | O5—C37—C38—C39 | −178.8 (2) |
C2—C3—C4—C5 | 178.9 (3) | C42—C37—C38—C39 | 1.1 (4) |
C3—C4—C5—C6 | 179.7 (2) | C37—C38—C39—C40 | 0.0 (4) |
C4—C5—C6—C7 | 178.5 (3) | C38—C39—C40—C41 | −0.8 (4) |
C5—C6—C7—C8 | 176.3 (2) | C38—C39—C40—N4 | 178.7 (3) |
C6—C7—C8—O2 | 177.8 (2) | C38—C39—C40—N3A | 180.0 (2) |
C7—C8—O2—C9 | 176.6 (2) | C39—C40—C41—C42 | 0.6 (5) |
C8—O2—C9—C14 | −177.2 (2) | N4—C40—C41—C42 | −179.2 (2) |
C8—O2—C9—C10 | 3.6 (4) | N3A—C40—C41—C42 | 179.3 (3) |
O2—C9—C10—C11 | −179.1 (2) | C40—C41—C42—C37 | 0.5 (5) |
C14—C9—C10—C11 | 1.7 (4) | O5—C37—C42—C41 | 178.5 (2) |
C9—C10—C11—C12 | 1.0 (4) | C38—C37—C42—C41 | −1.4 (4) |
C10—C11—C12—C13 | −2.9 (4) | C48—C43—C44—C45 | 1.5 (4) |
C10—C11—C12—N1 | 177.7 (2) | N4A—C43—C44—C45 | −177.1 (3) |
C11—C12—C13—C14 | 2.2 (4) | N3—C43—C44—C45 | 179.66 (19) |
N1—C12—C13—C14 | −178.5 (2) | C43—C44—C45—C46 | −1.5 (4) |
C12—C13—C14—C9 | 0.4 (4) | C44—C45—C46—O6 | −179.3 (2) |
O2—C9—C14—C13 | 178.4 (2) | C44—C45—C46—C47 | 0.6 (3) |
C10—C9—C14—C13 | −2.3 (4) | O6—C46—C47—C48 | −179.8 (2) |
C11—C12—N1—N2 | −173.1 (2) | C45—C46—C47—C48 | 0.3 (4) |
C13—C12—N1—N2 | 7.6 (4) | C46—C47—C48—C43 | −0.3 (4) |
C12—N1—N2—O1 | −2.3 (3) | C44—C43—C48—C47 | −0.6 (4) |
C12—N1—N2—C15 | 176.99 (17) | N4A—C43—C48—C47 | 178.6 (2) |
N1—N2—C15—C20 | 174.96 (19) | N3—C43—C48—C47 | −178.3 (2) |
O1—N2—C15—C20 | −5.7 (3) | C47—C46—O6—C49 | 176.22 (19) |
N1—N2—C15—C16 | −5.7 (3) | C45—C46—O6—C49 | −3.9 (3) |
O1—N2—C15—C16 | 173.7 (2) | C46—O6—C49—C50 | −178.42 (18) |
C20—C15—C16—C17 | 0.3 (3) | O6—C49—C50—C51 | −179.18 (19) |
N2—C15—C16—C17 | −179.00 (19) | C49—C50—C51—C52 | 178.01 (19) |
C15—C16—C17—C18 | 0.5 (3) | C50—C51—C52—C53 | −176.7 (2) |
C16—C17—C18—O3 | 178.34 (19) | C51—C52—C53—C54 | 179.4 (2) |
C16—C17—C18—C19 | −1.1 (3) | C52—C53—C54—C55 | −177.5 (2) |
O3—C18—C19—C20 | −178.4 (2) | C53—C54—C55—C56 | 175.5 (2) |
C17—C18—C19—C20 | 1.0 (3) | C44—C43—N3—N4 | 179.20 (15) |
C18—C19—C20—C15 | −0.2 (3) | C48—C43—N3—N4 | −3.0 (3) |
C16—C15—C20—C19 | −0.4 (3) | N4A—C43—N3—N4 | 2.25 (7) |
N2—C15—C20—C19 | 178.91 (18) | C44—C43—N3—O4 | 12.2 (2) |
C19—C18—O3—C21 | −0.6 (3) | C48—C43—N3—O4 | −170.0 (2) |
C17—C18—O3—C21 | 179.98 (18) | N4A—C43—N3—O4 | −164.8 |
C18—O3—C21—C22 | 179.93 (17) | C41—C40—N3A—O4A | −162.0 (3) |
O3—C21—C22—C23 | 179.63 (17) | C39—C40—N3A—O4A | 16.8 (3) |
C21—C22—C23—C24 | −179.76 (18) | N4—C40—N3A—O4A | −164.28 (6) |
C22—C23—C24—C25 | −178.81 (19) | C41—C40—N3A—N4A | 5.5 (4) |
C23—C24—C25—C26 | −177.83 (19) | C39—C40—N3A—N4A | −175.63 (16) |
C24—C25—C26—C27 | 175.0 (2) | N4—C40—N3A—N4A | 3.29 (8) |
C25—C26—C27—C28 | −178.2 (2) | O4—N3—N4—C40 | −10.19 (13) |
C29—C30—C31—C32 | 179.0 (3) | C43—N3—N4—C40 | −176.95 (18) |
C30—C31—C32—C33 | 178.3 (3) | C41—C40—N4—N3 | −179.60 (16) |
C31—C32—C33—C34 | 176.7 (2) | C39—C40—N4—N3 | 0.8 (4) |
C32—C33—C34—C35 | −179.4 (2) | N3A—C40—N4—N3 | −1.03 (8) |
C33—C34—C35—C36 | 177.6 (2) | O4A—N3A—N4A—C43 | −11.69 (11) |
C34—C35—C36—O5 | 180.0 (2) | C40—N3A—N4A—C43 | 179.47 (17) |
C35—C36—O5—C37 | 175.8 (2) | C44—C43—N4A—N3A | −4.8 (4) |
C36—O5—C37—C38 | 1.6 (4) | C48—C43—N4A—N3A | 176.51 (13) |
C36—O5—C37—C42 | −178.3 (2) | N3—C43—N4A—N3A | 0.41 (6) |
D—H···A | D—H | H···A | D···A | D—H···A |
C21—H21A···O4A | 0.97 | 2.58 | 3.535 (3) | 167 |
C45—H45A···O4i | 0.93 | 2.58 | 3.449 (3) | 157 |
C21—H21B···Cg4ii | 0.97 | 2.86 | 3.747 (3) | 152 |
C50—H50B···Cg1iii | 0.97 | 2.92 | 3.750 (3) | 144 |
C51—H51B···Cg4i | 0.97 | 2.89 | 3.757 (3) | 149 |
Symmetry codes: (i) −x, −y, −z; (ii) −x+1, −y+1, −z; (iii) −x+1, −y, −z. |
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