Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804010931/cv6288sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804010931/cv6288Isup2.hkl |
CCDC reference: 242325
Key indicators
- Single-crystal X-ray study
- T = 294 K
- Mean (C-C) = 0.005 Å
- R factor = 0.049
- wR factor = 0.118
- Data-to-parameter ratio = 10.7
checkCIF/PLATON results
No syntax errors found
Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.100 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 40 Perc. PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.13 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C1 - C10 .. 5.28 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C2 - C21 .. 6.99 su PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C36 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 .... C32 PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5 PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 52.00 A 3
Alert level G ABSTY01_ALERT_1_G Extra text has been found in the _exptl_absorpt_correction_type field, which should be only a single keyword. A literature citation should be included in the _exptl_absorpt_process_details field. REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.56 From the CIF: _reflns_number_total 4309 Count of symmetry unique reflns 4336 Completeness (_total/calc) 99.38% 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
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 2 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 3 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 1995); cell refinement: SMART; data reduction: SHELXTL (Bruker, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
C40H36N2O2 | Dx = 1.143 Mg m−3 |
Mr = 576.71 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, P212121 | Cell parameters from 3352 reflections |
a = 9.614 (2) Å | θ = 1–17.5° |
b = 15.270 (4) Å | µ = 0.07 mm−1 |
c = 22.838 (5) Å | T = 294 K |
V = 3352.8 (14) Å3 | Plate, colorless |
Z = 4 | 0.40 × 0.28 × 0.10 mm |
F(000) = 1224 |
Bruker SMART CCD area-detector diffractometer | 4309 independent reflections |
Radiation source: fine-focus sealed tube | 1718 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.100 |
φ and ω scans | θmax = 27.6°, θmin = 2.3° |
Absorption correction: multi scans (SADABS; Sheldrick, 1996) | h = −12→12 |
Tmin = 0.973, Tmax = 0.993 | k = −19→14 |
22940 measured reflections | l = −29→29 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.049 | H-atom parameters constrained |
wR(F2) = 0.118 | w = 1/[σ2(Fo2) + (0.035P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.01 | (Δ/σ)max = 0.006 |
4309 reflections | Δρmax = 0.29 e Å−3 |
402 parameters | Δρmin = −0.17 e Å−3 |
18 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0022 (4) |
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 | ||
O1 | 0.2021 (2) | 0.09955 (12) | 0.18980 (9) | 0.0606 (7) | |
O2 | 0.1961 (2) | 0.01269 (13) | 0.05161 (9) | 0.0605 (7) | |
N1 | −0.0269 (3) | 0.31859 (16) | 0.22208 (12) | 0.0579 (8) | |
N2 | 0.3655 (3) | −0.22952 (16) | 0.05672 (12) | 0.0646 (9) | |
C1 | 0.2219 (3) | 0.16980 (18) | 0.15185 (13) | 0.0465 (9) | |
C2 | 0.1426 (3) | 0.24627 (19) | 0.16196 (13) | 0.0434 (9) | |
C3 | 0.1550 (3) | 0.31506 (19) | 0.12366 (13) | 0.0465 (9) | |
H3 | 0.1016 | 0.3651 | 0.1294 | 0.056* | |
C4 | 0.2465 (3) | 0.31126 (18) | 0.07607 (13) | 0.0449 (9) | |
C5 | 0.2592 (3) | 0.38212 (19) | 0.03702 (13) | 0.0583 (10) | |
H5 | 0.2069 | 0.4326 | 0.0430 | 0.070* | |
C6 | 0.3481 (4) | 0.3772 (2) | −0.00980 (15) | 0.0707 (12) | |
H6 | 0.3561 | 0.4243 | −0.0354 | 0.085* | |
C7 | 0.4267 (4) | 0.3017 (2) | −0.01906 (15) | 0.0683 (12) | |
H7 | 0.4867 | 0.2989 | −0.0509 | 0.082* | |
C8 | 0.4166 (4) | 0.2318 (2) | 0.01802 (14) | 0.0589 (10) | |
H8 | 0.4703 | 0.1822 | 0.0111 | 0.071* | |
C9 | 0.3260 (3) | 0.23354 (19) | 0.06681 (13) | 0.0446 (9) | |
C10 | 0.3117 (3) | 0.16231 (18) | 0.10537 (13) | 0.0448 (9) | |
C11 | 0.3916 (3) | 0.07878 (19) | 0.09726 (13) | 0.0455 (9) | |
C12 | 0.5320 (3) | 0.07170 (19) | 0.11898 (13) | 0.0456 (9) | |
C13 | 0.6028 (4) | 0.1430 (2) | 0.14243 (14) | 0.0612 (11) | |
H13 | 0.5587 | 0.1971 | 0.1448 | 0.073* | |
C14 | 0.7375 (4) | 0.1343 (2) | 0.16216 (15) | 0.0669 (11) | |
H14 | 0.7840 | 0.1828 | 0.1771 | 0.080* | |
C15 | 0.8041 (4) | 0.05441 (19) | 0.16003 (15) | 0.0667 (11) | |
H15 | 0.8947 | 0.0494 | 0.1739 | 0.080* | |
C16 | 0.7385 (3) | −0.0170 (2) | 0.13785 (13) | 0.0570 (10) | |
H16 | 0.7838 | −0.0708 | 0.1372 | 0.068* | |
C17 | 0.6003 (3) | −0.00967 (19) | 0.11557 (12) | 0.0444 (9) | |
C18 | 0.5293 (3) | −0.0821 (2) | 0.09278 (13) | 0.0515 (10) | |
H18 | 0.5734 | −0.1363 | 0.0925 | 0.062* | |
C19 | 0.3960 (4) | −0.07564 (19) | 0.07072 (13) | 0.0466 (9) | |
C20 | 0.3309 (3) | 0.0071 (2) | 0.07356 (13) | 0.0477 (9) | |
C21 | 0.0403 (3) | 0.2500 (2) | 0.21023 (13) | 0.0525 (10) | |
H21 | 0.0250 | 0.2000 | 0.2326 | 0.063* | |
C22 | −0.1307 (3) | 0.3145 (2) | 0.26829 (14) | 0.0537 (10) | |
H22 | −0.1340 | 0.2545 | 0.2835 | 0.064* | |
C23 | −0.2725 (3) | 0.33791 (19) | 0.24419 (13) | 0.0527 (10) | |
C24 | −0.3893 (4) | 0.3235 (2) | 0.27769 (16) | 0.0753 (13) | |
H24 | −0.3803 | 0.2997 | 0.3150 | 0.090* | |
C25 | −0.5199 (4) | 0.3440 (3) | 0.25651 (19) | 0.0972 (16) | |
H25 | −0.5977 | 0.3338 | 0.2797 | 0.117* | |
C26 | −0.5363 (5) | 0.3791 (3) | 0.20176 (18) | 0.1012 (16) | |
H26 | −0.6246 | 0.3926 | 0.1878 | 0.121* | |
C27 | −0.4223 (4) | 0.3942 (3) | 0.16783 (19) | 0.0989 (15) | |
H27 | −0.4325 | 0.4183 | 0.1307 | 0.119* | |
C28 | −0.2908 (4) | 0.3733 (2) | 0.18875 (16) | 0.0773 (13) | |
H28 | −0.2136 | 0.3833 | 0.1652 | 0.093* | |
C29 | −0.0885 (4) | 0.3764 (2) | 0.31832 (15) | 0.0836 (13) | |
H29A | 0.0031 | 0.3614 | 0.3318 | 0.125* | |
H29B | −0.1534 | 0.3708 | 0.3500 | 0.125* | |
H29C | −0.0886 | 0.4357 | 0.3044 | 0.125* | |
C30 | 0.3221 (4) | −0.15323 (19) | 0.04934 (13) | 0.0521 (10) | |
H30 | 0.2388 | −0.1453 | 0.0293 | 0.063* | |
C31 | 0.2805 (4) | −0.3017 (2) | 0.03422 (15) | 0.0683 (12) | |
H31 | 0.2060 | −0.2777 | 0.0097 | 0.082* | |
C32 | 0.2172 (3) | −0.3526 (2) | 0.08345 (14) | 0.0658 (12) | |
C33 | 0.2965 (4) | −0.3817 (2) | 0.12994 (14) | 0.0883 (14) | |
H33 | 0.3909 | −0.3686 | 0.1314 | 0.106* | |
C34 | 0.2361 (4) | −0.4303 (3) | 0.17431 (18) | 0.1161 (19) | |
H34 | 0.2909 | −0.4514 | 0.2047 | 0.139* | |
C35 | 0.0958 (4) | −0.4477 (3) | 0.17387 (18) | 0.125 (2) | |
H35 | 0.0554 | −0.4781 | 0.2048 | 0.150* | |
C36 | 0.0154 (5) | −0.4204 (3) | 0.12785 (17) | 0.136 (2) | |
H36 | −0.0785 | −0.4347 | 0.1261 | 0.163* | |
C37 | 0.0766 (4) | −0.3709 (3) | 0.08388 (17) | 0.0919 (15) | |
H37 | 0.0211 | −0.3495 | 0.0538 | 0.110* | |
C38 | 0.3750 (5) | −0.3598 (2) | −0.00366 (19) | 0.1037 (16) | |
H38A | 0.4120 | −0.3259 | −0.0355 | 0.156* | |
H38B | 0.3220 | −0.4079 | −0.0190 | 0.156* | |
H38C | 0.4501 | −0.3819 | 0.0198 | 0.156* | |
C39 | 0.2962 (5) | 0.0975 (3) | 0.23807 (16) | 0.0959 (15) | |
H39A | 0.3891 | 0.0882 | 0.2240 | 0.144* | |
H39B | 0.2708 | 0.0507 | 0.2641 | 0.144* | |
H39C | 0.2920 | 0.1522 | 0.2587 | 0.144* | |
C40 | 0.1901 (4) | 0.0361 (2) | −0.00935 (16) | 0.0896 (14) | |
H40A | 0.2217 | 0.0953 | −0.0142 | 0.134* | |
H40B | 0.0959 | 0.0313 | −0.0230 | 0.134* | |
H40C | 0.2485 | −0.0026 | −0.0315 | 0.134* |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.0611 (15) | 0.0440 (13) | 0.0768 (15) | 0.0038 (12) | 0.0096 (13) | 0.0076 (12) |
O2 | 0.0443 (13) | 0.0562 (14) | 0.0810 (15) | 0.0041 (12) | −0.0123 (13) | −0.0103 (12) |
N1 | 0.0591 (18) | 0.0398 (16) | 0.0748 (19) | 0.0002 (15) | 0.0160 (17) | −0.0068 (14) |
N2 | 0.075 (2) | 0.0344 (16) | 0.084 (2) | −0.0007 (16) | −0.0088 (19) | −0.0122 (15) |
C1 | 0.045 (2) | 0.0298 (17) | 0.065 (2) | −0.0012 (16) | −0.0028 (18) | 0.0054 (16) |
C2 | 0.0339 (18) | 0.0385 (18) | 0.058 (2) | 0.0007 (15) | 0.0052 (17) | −0.0083 (16) |
C3 | 0.043 (2) | 0.0329 (18) | 0.064 (2) | 0.0042 (16) | −0.0006 (18) | −0.0017 (16) |
C4 | 0.043 (2) | 0.0305 (17) | 0.061 (2) | −0.0010 (16) | −0.0009 (18) | −0.0016 (16) |
C5 | 0.070 (2) | 0.0383 (19) | 0.067 (2) | 0.0065 (19) | −0.001 (2) | −0.0018 (18) |
C6 | 0.093 (3) | 0.051 (2) | 0.068 (2) | 0.011 (2) | 0.020 (2) | 0.0060 (19) |
C7 | 0.077 (3) | 0.056 (2) | 0.072 (2) | 0.007 (2) | 0.019 (2) | 0.005 (2) |
C8 | 0.061 (2) | 0.047 (2) | 0.069 (2) | 0.0081 (18) | 0.010 (2) | 0.0001 (19) |
C9 | 0.043 (2) | 0.0360 (18) | 0.055 (2) | 0.0017 (16) | −0.0010 (18) | −0.0063 (16) |
C10 | 0.043 (2) | 0.0341 (18) | 0.0572 (19) | 0.0068 (17) | 0.0045 (18) | −0.0015 (16) |
C11 | 0.050 (2) | 0.0319 (18) | 0.0542 (19) | 0.0068 (17) | 0.0035 (18) | −0.0014 (15) |
C12 | 0.048 (2) | 0.0312 (18) | 0.058 (2) | 0.0023 (17) | −0.0022 (18) | −0.0062 (16) |
C13 | 0.055 (2) | 0.049 (2) | 0.080 (2) | 0.0080 (19) | −0.004 (2) | −0.0169 (19) |
C14 | 0.059 (2) | 0.053 (2) | 0.089 (3) | 0.002 (2) | −0.017 (2) | −0.015 (2) |
C15 | 0.055 (2) | 0.058 (2) | 0.087 (3) | 0.008 (2) | −0.018 (2) | −0.015 (2) |
C16 | 0.058 (2) | 0.049 (2) | 0.064 (2) | 0.0131 (19) | −0.007 (2) | 0.0047 (18) |
C17 | 0.048 (2) | 0.0351 (18) | 0.0502 (19) | 0.0066 (17) | 0.0003 (17) | −0.0020 (15) |
C18 | 0.056 (2) | 0.0361 (19) | 0.062 (2) | 0.0056 (18) | 0.000 (2) | −0.0027 (17) |
C19 | 0.056 (2) | 0.0299 (18) | 0.0544 (19) | −0.0005 (17) | −0.0017 (19) | −0.0014 (16) |
C20 | 0.040 (2) | 0.042 (2) | 0.060 (2) | 0.0033 (18) | 0.0025 (18) | −0.0021 (17) |
C21 | 0.053 (2) | 0.042 (2) | 0.063 (2) | −0.0042 (18) | −0.0018 (19) | −0.0007 (17) |
C22 | 0.047 (2) | 0.049 (2) | 0.065 (2) | 0.0019 (18) | 0.008 (2) | −0.0010 (18) |
C23 | 0.058 (2) | 0.041 (2) | 0.060 (2) | 0.0024 (18) | −0.001 (2) | −0.0135 (16) |
C24 | 0.051 (2) | 0.104 (3) | 0.071 (2) | 0.001 (2) | 0.013 (2) | −0.013 (2) |
C25 | 0.051 (3) | 0.121 (4) | 0.120 (4) | 0.008 (3) | −0.004 (3) | −0.046 (3) |
C26 | 0.082 (3) | 0.087 (3) | 0.134 (4) | 0.020 (3) | −0.042 (3) | −0.041 (3) |
C27 | 0.111 (4) | 0.079 (3) | 0.107 (3) | 0.011 (3) | −0.038 (3) | −0.005 (3) |
C28 | 0.083 (3) | 0.065 (3) | 0.084 (3) | −0.002 (2) | −0.006 (3) | −0.001 (2) |
C29 | 0.058 (2) | 0.100 (3) | 0.093 (3) | −0.001 (2) | −0.001 (2) | −0.035 (3) |
C30 | 0.059 (2) | 0.039 (2) | 0.059 (2) | −0.0015 (18) | 0.0050 (19) | −0.0044 (17) |
C31 | 0.081 (3) | 0.035 (2) | 0.089 (3) | −0.002 (2) | −0.009 (2) | −0.0067 (19) |
C32 | 0.096 (3) | 0.0330 (19) | 0.069 (2) | 0.006 (2) | −0.011 (2) | −0.0066 (18) |
C33 | 0.118 (4) | 0.064 (3) | 0.082 (3) | 0.014 (3) | −0.012 (3) | 0.006 (2) |
C34 | 0.169 (5) | 0.075 (3) | 0.104 (3) | 0.032 (3) | 0.001 (4) | 0.009 (3) |
C35 | 0.200 (6) | 0.072 (3) | 0.104 (4) | −0.017 (4) | 0.038 (5) | −0.015 (3) |
C36 | 0.161 (5) | 0.136 (4) | 0.110 (4) | −0.075 (4) | 0.020 (4) | −0.006 (4) |
C37 | 0.089 (3) | 0.092 (3) | 0.094 (3) | −0.018 (3) | −0.008 (3) | −0.007 (3) |
C38 | 0.129 (4) | 0.061 (3) | 0.121 (3) | −0.002 (3) | 0.015 (3) | −0.030 (3) |
C39 | 0.102 (3) | 0.103 (3) | 0.083 (3) | 0.005 (3) | −0.004 (3) | 0.036 (2) |
C40 | 0.089 (3) | 0.081 (3) | 0.099 (3) | 0.004 (2) | −0.044 (3) | −0.001 (2) |
O1—C1 | 1.392 (3) | C21—H21 | 0.9300 |
O1—C39 | 1.426 (4) | C22—C23 | 1.513 (4) |
O2—C20 | 1.392 (3) | C22—C29 | 1.538 (4) |
O2—C40 | 1.439 (4) | C22—H22 | 0.9800 |
N1—C21 | 1.260 (4) | C23—C24 | 1.377 (4) |
N1—C22 | 1.454 (4) | C23—C28 | 1.388 (4) |
N2—C30 | 1.249 (4) | C24—C25 | 1.381 (5) |
N2—C31 | 1.465 (4) | C24—H24 | 0.9300 |
C1—C10 | 1.373 (4) | C25—C26 | 1.370 (5) |
C1—C2 | 1.413 (4) | C25—H25 | 0.9300 |
C2—C3 | 1.372 (4) | C26—C27 | 1.362 (5) |
C2—C21 | 1.479 (4) | C26—H26 | 0.9300 |
C3—C4 | 1.400 (4) | C27—C28 | 1.388 (5) |
C3—H3 | 0.9300 | C27—H27 | 0.9300 |
C4—C5 | 1.407 (4) | C28—H28 | 0.9300 |
C4—C9 | 1.427 (4) | C29—H29A | 0.9600 |
C5—C6 | 1.371 (4) | C29—H29B | 0.9600 |
C5—H5 | 0.9300 | C29—H29C | 0.9600 |
C6—C7 | 1.394 (4) | C30—H30 | 0.9300 |
C6—H6 | 0.9300 | C31—C32 | 1.496 (4) |
C7—C8 | 1.366 (4) | C31—C38 | 1.537 (5) |
C7—H7 | 0.9300 | C31—H31 | 0.9800 |
C8—C9 | 1.415 (4) | C32—C33 | 1.380 (3) |
C8—H8 | 0.9300 | C32—C37 | 1.381 (4) |
C9—C10 | 1.406 (4) | C33—C34 | 1.384 (4) |
C10—C11 | 1.500 (4) | C33—H33 | 0.9300 |
C11—C20 | 1.353 (4) | C34—C35 | 1.375 (4) |
C11—C12 | 1.442 (4) | C34—H34 | 0.9300 |
C12—C13 | 1.391 (4) | C35—C36 | 1.370 (4) |
C12—C17 | 1.407 (4) | C35—H35 | 0.9300 |
C13—C14 | 1.378 (4) | C36—C37 | 1.387 (4) |
C13—H13 | 0.9300 | C36—H36 | 0.9300 |
C14—C15 | 1.379 (4) | C37—H37 | 0.9300 |
C14—H14 | 0.9300 | C38—H38A | 0.9600 |
C15—C16 | 1.357 (4) | C38—H38B | 0.9600 |
C15—H15 | 0.9300 | C38—H38C | 0.9600 |
C16—C17 | 1.427 (4) | C39—H39A | 0.9600 |
C16—H16 | 0.9300 | C39—H39B | 0.9600 |
C17—C18 | 1.400 (4) | C39—H39C | 0.9600 |
C18—C19 | 1.381 (4) | C40—H40A | 0.9600 |
C18—H18 | 0.9300 | C40—H40B | 0.9600 |
C19—C20 | 1.412 (4) | C40—H40C | 0.9600 |
C19—C30 | 1.465 (4) | ||
C1—O1—C39 | 114.3 (2) | C23—C22—H22 | 108.7 |
C20—O2—C40 | 113.7 (3) | C29—C22—H22 | 108.7 |
C21—N1—C22 | 118.1 (3) | C24—C23—C28 | 117.7 (3) |
C30—N2—C31 | 117.9 (3) | C24—C23—C22 | 119.7 (3) |
C10—C1—O1 | 120.2 (3) | C28—C23—C22 | 122.6 (3) |
C10—C1—C2 | 122.3 (3) | C23—C24—C25 | 120.7 (4) |
O1—C1—C2 | 117.5 (3) | C23—C24—H24 | 119.6 |
C3—C2—C1 | 118.8 (3) | C25—C24—H24 | 119.6 |
C3—C2—C21 | 120.2 (3) | C26—C25—C24 | 120.9 (4) |
C1—C2—C21 | 120.8 (3) | C26—C25—H25 | 119.6 |
C2—C3—C4 | 121.2 (3) | C24—C25—H25 | 119.6 |
C2—C3—H3 | 119.4 | C27—C26—C25 | 119.5 (4) |
C4—C3—H3 | 119.4 | C27—C26—H26 | 120.2 |
C3—C4—C5 | 121.0 (3) | C25—C26—H26 | 120.2 |
C3—C4—C9 | 119.1 (3) | C26—C27—C28 | 119.9 (4) |
C5—C4—C9 | 119.9 (3) | C26—C27—H27 | 120.1 |
C6—C5—C4 | 120.4 (3) | C28—C27—H27 | 120.1 |
C6—C5—H5 | 119.8 | C23—C28—C27 | 121.3 (4) |
C4—C5—H5 | 119.8 | C23—C28—H28 | 119.4 |
C5—C6—C7 | 120.1 (3) | C27—C28—H28 | 119.4 |
C5—C6—H6 | 120.0 | C22—C29—H29A | 109.5 |
C7—C6—H6 | 120.0 | C22—C29—H29B | 109.5 |
C8—C7—C6 | 120.9 (3) | H29A—C29—H29B | 109.5 |
C8—C7—H7 | 119.5 | C22—C29—H29C | 109.5 |
C6—C7—H7 | 119.5 | H29A—C29—H29C | 109.5 |
C7—C8—C9 | 121.1 (3) | H29B—C29—H29C | 109.5 |
C7—C8—H8 | 119.4 | N2—C30—C19 | 123.1 (3) |
C9—C8—H8 | 119.4 | N2—C30—H30 | 118.4 |
C10—C9—C8 | 122.6 (3) | C19—C30—H30 | 118.4 |
C10—C9—C4 | 119.9 (3) | N2—C31—C32 | 110.7 (3) |
C8—C9—C4 | 117.5 (3) | N2—C31—C38 | 107.6 (3) |
C1—C10—C9 | 118.7 (3) | C32—C31—C38 | 111.3 (3) |
C1—C10—C11 | 119.2 (3) | N2—C31—H31 | 109.1 |
C9—C10—C11 | 122.0 (3) | C32—C31—H31 | 109.1 |
C20—C11—C12 | 118.7 (3) | C38—C31—H31 | 109.1 |
C20—C11—C10 | 121.1 (3) | C33—C32—C37 | 118.0 (3) |
C12—C11—C10 | 120.0 (3) | C33—C32—C31 | 121.4 (3) |
C13—C12—C17 | 118.9 (3) | C37—C32—C31 | 120.6 (3) |
C13—C12—C11 | 122.1 (3) | C32—C33—C34 | 120.3 (4) |
C17—C12—C11 | 118.9 (3) | C32—C33—H33 | 119.8 |
C14—C13—C12 | 120.7 (3) | C34—C33—H33 | 119.8 |
C14—C13—H13 | 119.7 | C35—C34—C33 | 120.7 (4) |
C12—C13—H13 | 119.7 | C35—C34—H34 | 119.7 |
C13—C14—C15 | 120.7 (3) | C33—C34—H34 | 119.7 |
C13—C14—H14 | 119.6 | C36—C35—C34 | 120.0 (4) |
C15—C14—H14 | 119.6 | C36—C35—H35 | 120.0 |
C16—C15—C14 | 120.5 (3) | C34—C35—H35 | 120.0 |
C16—C15—H15 | 119.7 | C35—C36—C37 | 118.8 (4) |
C14—C15—H15 | 119.7 | C35—C36—H36 | 120.6 |
C15—C16—C17 | 120.2 (3) | C37—C36—H36 | 120.6 |
C15—C16—H16 | 119.9 | C32—C37—C36 | 122.1 (4) |
C17—C16—H16 | 119.9 | C32—C37—H37 | 119.0 |
C18—C17—C12 | 119.4 (3) | C36—C37—H37 | 119.0 |
C18—C17—C16 | 121.6 (3) | C31—C38—H38A | 109.5 |
C12—C17—C16 | 118.9 (3) | C31—C38—H38B | 109.5 |
C19—C18—C17 | 122.1 (3) | H38A—C38—H38B | 109.5 |
C19—C18—H18 | 118.9 | C31—C38—H38C | 109.5 |
C17—C18—H18 | 118.9 | H38A—C38—H38C | 109.5 |
C18—C19—C20 | 117.3 (3) | H38B—C38—H38C | 109.5 |
C18—C19—C30 | 121.0 (3) | O1—C39—H39A | 109.5 |
C20—C19—C30 | 121.6 (3) | O1—C39—H39B | 109.5 |
C11—C20—O2 | 119.7 (3) | H39A—C39—H39B | 109.5 |
C11—C20—C19 | 123.4 (3) | O1—C39—H39C | 109.5 |
O2—C20—C19 | 116.8 (3) | H39A—C39—H39C | 109.5 |
N1—C21—C2 | 122.2 (3) | H39B—C39—H39C | 109.5 |
N1—C21—H21 | 118.9 | O2—C40—H40A | 109.5 |
C2—C21—H21 | 118.9 | O2—C40—H40B | 109.5 |
N1—C22—C23 | 110.1 (3) | H40A—C40—H40B | 109.5 |
N1—C22—C29 | 109.4 (3) | O2—C40—H40C | 109.5 |
C23—C22—C29 | 111.2 (3) | H40A—C40—H40C | 109.5 |
N1—C22—H22 | 108.7 | H40B—C40—H40C | 109.5 |
C39—O1—C1—C10 | 89.3 (3) | C12—C17—C18—C19 | 3.2 (5) |
C39—O1—C1—C2 | −93.1 (3) | C16—C17—C18—C19 | −179.5 (3) |
C10—C1—C2—C3 | 0.7 (4) | C17—C18—C19—C20 | −1.9 (4) |
O1—C1—C2—C3 | −177.0 (3) | C17—C18—C19—C30 | −177.5 (3) |
C10—C1—C2—C21 | 176.1 (3) | C12—C11—C20—O2 | −179.2 (3) |
O1—C1—C2—C21 | −1.6 (4) | C10—C11—C20—O2 | 5.6 (4) |
C1—C2—C3—C4 | −1.5 (4) | C12—C11—C20—C19 | 2.3 (5) |
C21—C2—C3—C4 | −177.0 (3) | C10—C11—C20—C19 | −172.9 (3) |
C2—C3—C4—C5 | −179.8 (3) | C40—O2—C20—C11 | 90.3 (3) |
C2—C3—C4—C9 | 1.3 (4) | C40—O2—C20—C19 | −91.0 (3) |
C3—C4—C5—C6 | −179.3 (3) | C18—C19—C20—C11 | −0.9 (5) |
C9—C4—C5—C6 | −0.4 (5) | C30—C19—C20—C11 | 174.6 (3) |
C4—C5—C6—C7 | 0.1 (5) | C18—C19—C20—O2 | −179.5 (3) |
C5—C6—C7—C8 | 0.0 (5) | C30—C19—C20—O2 | −4.0 (4) |
C6—C7—C8—C9 | 0.3 (5) | C22—N1—C21—C2 | 176.7 (3) |
C7—C8—C9—C10 | 179.1 (3) | C3—C2—C21—N1 | −8.2 (5) |
C7—C8—C9—C4 | −0.5 (5) | C1—C2—C21—N1 | 176.5 (3) |
C3—C4—C9—C10 | −0.1 (4) | C21—N1—C22—C23 | −120.3 (3) |
C5—C4—C9—C10 | −179.1 (3) | C21—N1—C22—C29 | 117.1 (3) |
C3—C4—C9—C8 | 179.5 (3) | N1—C22—C23—C24 | 168.7 (3) |
C5—C4—C9—C8 | 0.6 (4) | C29—C22—C23—C24 | −69.9 (4) |
O1—C1—C10—C9 | 178.0 (3) | N1—C22—C23—C28 | −10.8 (4) |
C2—C1—C10—C9 | 0.5 (5) | C29—C22—C23—C28 | 110.6 (3) |
O1—C1—C10—C11 | −2.0 (4) | C28—C23—C24—C25 | −0.2 (5) |
C2—C1—C10—C11 | −179.6 (3) | C22—C23—C24—C25 | −179.7 (3) |
C8—C9—C10—C1 | 179.6 (3) | C23—C24—C25—C26 | 0.0 (6) |
C4—C9—C10—C1 | −0.7 (4) | C24—C25—C26—C27 | −0.1 (7) |
C8—C9—C10—C11 | −0.3 (5) | C25—C26—C27—C28 | 0.4 (6) |
C4—C9—C10—C11 | 179.3 (3) | C24—C23—C28—C27 | 0.5 (5) |
C1—C10—C11—C20 | 78.7 (4) | C22—C23—C28—C27 | 180.0 (3) |
C9—C10—C11—C20 | −101.4 (4) | C26—C27—C28—C23 | −0.6 (6) |
C1—C10—C11—C12 | −96.5 (4) | C31—N2—C30—C19 | 178.8 (3) |
C9—C10—C11—C12 | 83.5 (4) | C18—C19—C30—N2 | 9.8 (5) |
C20—C11—C12—C13 | 178.2 (3) | C20—C19—C30—N2 | −165.5 (3) |
C10—C11—C12—C13 | −6.6 (5) | C30—N2—C31—C32 | −110.1 (3) |
C20—C11—C12—C17 | −0.9 (4) | C30—N2—C31—C38 | 128.0 (3) |
C10—C11—C12—C17 | 174.3 (3) | N2—C31—C32—C33 | −49.4 (4) |
C17—C12—C13—C14 | −0.1 (5) | C38—C31—C32—C33 | 70.2 (4) |
C11—C12—C13—C14 | −179.2 (3) | N2—C31—C32—C37 | 129.9 (4) |
C12—C13—C14—C15 | −1.2 (5) | C38—C31—C32—C37 | −110.5 (4) |
C13—C14—C15—C16 | 0.7 (5) | C37—C32—C33—C34 | 2.1 (5) |
C14—C15—C16—C17 | 1.0 (5) | C31—C32—C33—C34 | −178.6 (3) |
C13—C12—C17—C18 | 179.1 (3) | C32—C33—C34—C35 | −2.2 (6) |
C11—C12—C17—C18 | −1.8 (4) | C33—C34—C35—C36 | 3.0 (7) |
C13—C12—C17—C16 | 1.8 (4) | C34—C35—C36—C37 | −3.6 (7) |
C11—C12—C17—C16 | −179.1 (3) | C33—C32—C37—C36 | −2.9 (6) |
C15—C16—C17—C18 | −179.5 (3) | C31—C32—C37—C36 | 177.8 (4) |
C15—C16—C17—C12 | −2.3 (5) | C35—C36—C37—C32 | 3.6 (7) |
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