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The two independent mol­ecules of the title compound, C25H31NO, are linked by a pair of weak hydrogen bonds across a non-crystallographic inversion center in the monoclinic space group Cc.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805008135/bt6630sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805008135/bt6630Isup2.hkl
Contains datablock I

CCDC reference: 270247

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.043
  • wR factor = 0.130
  • Data-to-parameter ratio = 9.7

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C20 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C23 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C23'
Alert level C PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.38 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.02 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.87 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.37 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C4' PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C20' PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 3
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 27.10 From the CIF: _reflns_number_total 4703 Count of symmetry unique reflns 4766 Completeness (_total/calc) 98.68% 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 3 ALERT level B = Potentially serious problem 8 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 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 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

2-(2,6-Diisopropylphenylamino)cyclohex-1-enyl phenyl ketone top
Crystal data top
C25H31NOF(000) = 1568
Mr = 361.51Dx = 1.114 Mg m3
Monoclinic, CcMo Kα radiation, λ = 0.71073 Å
Hall symbol: C -2ycCell parameters from 946 reflections
a = 9.815 (1) Åθ = 1.7–27.1°
b = 23.404 (3) ŵ = 0.07 mm1
c = 18.777 (2) ÅT = 295 K
β = 92.002 (2)°Block, pale yellow
V = 4310.5 (9) Å30.50 × 0.48 × 0.45 mm
Z = 8
Data collection top
Bruker SMART area-detector
diffractometer
4021 reflections with I > 2σ(I)
Radiation source: medium-focus sealed tubeRint = 0.015
Graphite monochromatorθmax = 27.1°, θmin = 1.7°
φ and ω scansh = 1212
13505 measured reflectionsk = 2930
4703 independent reflectionsl = 2312
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.043Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.130H-atom parameters constrained
S = 1.03 w = 1/[σ2(Fo2) + (0.0842P)2 + 0.6097P]
where P = (Fo2 + 2Fc2)/3
4703 reflections(Δ/σ)max = 0.001
487 parametersΔρmax = 0.27 e Å3
2 restraintsΔρmin = 0.14 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O10.6324 (2)0.1091 (1)0.5000 (1)0.0592 (5)
N10.5818 (2)0.2084 (1)0.5550 (1)0.0430 (4)
C10.4662 (3)0.0775 (1)0.3394 (2)0.0609 (7)
C20.4412 (4)0.0330 (2)0.2927 (2)0.0755 (9)
C30.4381 (4)0.0222 (2)0.3175 (2)0.085 (1)
C40.4646 (4)0.0331 (1)0.3880 (2)0.081 (1)
C50.4918 (3)0.0116 (1)0.4355 (2)0.0604 (7)
C60.4911 (2)0.0671 (1)0.4114 (1)0.0444 (5)
C70.5245 (2)0.1143 (1)0.4638 (1)0.0417 (5)
C80.4319 (2)0.1612 (1)0.4705 (1)0.0401 (5)
C90.2931 (3)0.1589 (1)0.4315 (2)0.0544 (6)
C100.1886 (3)0.1970 (1)0.4637 (2)0.0685 (8)
C110.2444 (3)0.2554 (1)0.4758 (2)0.0712 (9)
C120.3675 (3)0.2553 (1)0.5266 (2)0.0545 (6)
C130.4642 (2)0.2062 (1)0.5161 (1)0.0395 (4)
C140.6008 (3)0.2521 (1)0.6731 (1)0.0501 (6)
C150.6490 (3)0.2966 (1)0.7162 (2)0.0641 (7)
C160.7164 (3)0.3421 (1)0.6880 (2)0.0697 (8)
C170.7376 (3)0.3449 (1)0.6163 (2)0.0611 (7)
C180.6916 (2)0.3014 (1)0.5706 (1)0.0487 (5)
C190.6245 (2)0.2552 (1)0.6001 (1)0.0416 (5)
C200.5304 (3)0.2009 (1)0.7051 (2)0.0644 (7)
C210.6344 (5)0.1585 (2)0.7328 (3)0.131 (2)
C220.4288 (6)0.2182 (3)0.7599 (3)0.134 (2)
C230.7184 (3)0.3043 (1)0.4917 (2)0.0601 (7)
C240.6962 (5)0.3647 (2)0.4606 (2)0.094 (1)
C250.8592 (5)0.2832 (3)0.4774 (2)0.130 (2)
O1'0.8732 (2)0.1517 (1)0.5914 (1)0.0667 (6)
N1'0.9261 (2)0.0532 (1)0.5329 (1)0.0476 (5)
C1'1.0077 (4)0.1697 (2)0.7575 (2)0.0719 (8)
C2'1.0262 (4)0.2089 (2)0.8121 (2)0.088 (1)
C3'1.0500 (4)0.2641 (2)0.7975 (2)0.093 (1)
C4'1.0507 (5)0.2824 (2)0.7290 (3)0.098 (1)
C5'1.0275 (4)0.2441 (1)0.6725 (2)0.0720 (8)
C6'1.0079 (2)0.1873 (1)0.6873 (1)0.0494 (5)
C7'0.9796 (2)0.1452 (1)0.6278 (1)0.0470 (5)
C8'1.0756 (2)0.0999 (1)0.6173 (1)0.0448 (5)
C9'1.2146 (3)0.1030 (1)0.6564 (2)0.0562 (6)
C10'1.3203 (3)0.0662 (1)0.6221 (2)0.0571 (6)
C11'1.2652 (3)0.0069 (1)0.6107 (2)0.0597 (7)
C12'1.1436 (3)0.0078 (1)0.5582 (2)0.0557 (6)
C13'1.0448 (2)0.0560 (1)0.5709 (1)0.0426 (5)
C14'0.8819 (2)0.0048 (1)0.4911 (1)0.0441 (5)
C15'0.8973 (3)0.0056 (1)0.4177 (1)0.0524 (6)
C16'0.8487 (3)0.0407 (1)0.3788 (2)0.0659 (7)
C17'0.7894 (3)0.0862 (1)0.4110 (2)0.0690 (8)
C18'0.7773 (3)0.0870 (1)0.4835 (2)0.0612 (7)
C19'0.8223 (2)0.0415 (1)0.5259 (1)0.0487 (5)
C20'0.9644 (3)0.0559 (2)0.3818 (2)0.0701 (8)
C21'0.8591 (5)0.0993 (2)0.3560 (3)0.103 (1)
C22'1.0555 (5)0.0390 (3)0.3226 (3)0.123 (2)
C23'0.8084 (3)0.0427 (1)0.6059 (2)0.0620 (7)
C24'0.8283 (7)0.1019 (2)0.6373 (2)0.114 (2)
C25'0.6744 (6)0.0157 (3)0.6262 (2)0.128 (2)
H1n0.63510.17990.55280.052*
H10.46630.11490.32250.073*
H20.42650.04030.24440.091*
H30.41800.05210.28630.103*
H40.46440.07050.40450.097*
H50.51050.00390.48340.073*
H9a0.30380.17000.38220.065*
H9b0.26000.11990.43170.065*
H10a0.10850.19900.43200.082*
H10b0.16130.18090.50860.082*
H11a0.17410.27940.49500.085*
H11b0.26970.27150.43060.085*
H12a0.41670.29080.52090.065*
H12b0.33630.25400.57500.065*
H150.63510.29550.76490.077*
H160.74800.37140.71770.084*
H170.78320.37610.59780.073*
H200.47860.18210.66610.077*
H21a0.69550.14910.69570.197*
H21b0.58890.12440.74790.197*
H21c0.68500.17470.77250.197*
H22a0.36590.24550.73930.201*
H22b0.47630.23500.80020.201*
H22c0.37980.18510.77500.201*
H230.65340.27860.46710.072*
H24a0.71290.36420.41050.140*
H24b0.75780.39100.48420.140*
H24c0.60400.37650.46770.140*
H25a0.87020.24510.49580.195*
H25b0.92530.30800.50020.195*
H25c0.87210.28290.42690.195*
H1'n0.87360.08200.53380.057*
H1'0.99510.13130.76810.086*
H2'1.02220.19690.85920.106*
H3'1.06600.28990.83450.111*
H4'1.06680.32080.71940.118*
H5'1.02540.25700.62570.086*
H9'a1.24570.14240.65700.067*
H9'b1.20500.09090.70530.067*
H10c1.34400.08260.57670.068*
H10d1.40210.06470.65250.068*
H11c1.23760.00880.65580.072*
H11d1.33600.01750.59250.072*
H12c1.17660.01100.51030.067*
H12d1.09540.02830.56130.067*
H16'0.85650.04080.32960.079*
H17'0.75720.11680.38360.083*
H18'0.73810.11860.50480.073*
H20'1.02220.07490.41830.084*
H21d0.90390.13040.33300.155*
H21e0.81080.11360.39590.155*
H21f0.79590.08150.32270.155*
H22d1.09370.07260.30190.184*
H22e1.00330.01850.28670.184*
H22f1.12770.01500.34130.184*
H23'0.88140.01860.62640.074*
H24d0.91380.11720.62290.171*
H24e0.75550.12640.62050.171*
H24f0.82820.09970.68830.171*
H25d0.66760.01640.67710.192*
H25e0.59990.03670.60460.192*
H25f0.67100.02320.60980.192*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.055 (1)0.055 (1)0.066 (1)0.015 (1)0.021 (1)0.019 (1)
N10.044 (1)0.039 (1)0.045 (1)0.004 (1)0.006 (1)0.009 (1)
C10.070 (2)0.064 (2)0.049 (1)0.001 (1)0.002 (1)0.009 (1)
C20.074 (2)0.091 (2)0.060 (2)0.011 (2)0.013 (2)0.031 (2)
C30.072 (2)0.079 (2)0.104 (3)0.013 (2)0.022 (2)0.053 (2)
C40.077 (2)0.044 (1)0.119 (3)0.001 (1)0.009 (2)0.022 (2)
C50.065 (2)0.049 (1)0.067 (2)0.002 (1)0.004 (1)0.004 (1)
C60.041 (1)0.045 (1)0.047 (1)0.000 (1)0.002 (1)0.011 (1)
C70.045 (1)0.042 (1)0.038 (1)0.001 (1)0.004 (1)0.006 (1)
C80.040 (1)0.039 (1)0.041 (1)0.002 (1)0.003 (1)0.003 (1)
C90.046 (1)0.055 (1)0.060 (2)0.002 (1)0.013 (1)0.008 (1)
C100.048 (1)0.066 (2)0.090 (2)0.005 (1)0.013 (1)0.011 (2)
C110.051 (2)0.054 (2)0.107 (3)0.012 (1)0.016 (2)0.012 (2)
C120.048 (1)0.046 (1)0.069 (2)0.006 (1)0.003 (1)0.013 (1)
C130.039 (1)0.040 (1)0.040 (1)0.001 (1)0.001 (1)0.001 (1)
C140.046 (1)0.055 (1)0.049 (1)0.003 (1)0.002 (1)0.011 (1)
C150.064 (2)0.079 (2)0.049 (2)0.009 (1)0.001 (1)0.024 (1)
C160.072 (2)0.063 (2)0.074 (2)0.014 (1)0.004 (2)0.032 (2)
C170.062 (2)0.046 (1)0.076 (2)0.012 (1)0.001 (1)0.009 (1)
C180.044 (1)0.048 (1)0.054 (1)0.002 (1)0.002 (1)0.005 (1)
C190.038 (1)0.042 (1)0.045 (1)0.001 (1)0.004 (1)0.010 (1)
C200.062 (2)0.084 (2)0.048 (2)0.023 (1)0.000 (1)0.004 (1)
C210.097 (3)0.129 (4)0.167 (5)0.029 (3)0.018 (3)0.083 (4)
C220.127 (4)0.173 (5)0.106 (3)0.074 (4)0.064 (3)0.046 (3)
C230.065 (2)0.060 (2)0.055 (2)0.002 (1)0.001 (1)0.006 (1)
C240.121 (3)0.071 (2)0.088 (3)0.015 (2)0.001 (2)0.021 (2)
C250.112 (4)0.207 (6)0.073 (3)0.073 (4)0.037 (2)0.029 (3)
O1'0.063 (1)0.063 (1)0.072 (1)0.019 (1)0.027 (1)0.022 (1)
N1'0.044 (1)0.044 (1)0.054 (1)0.006 (1)0.012 (1)0.010 (1)
C1'0.081 (2)0.081 (2)0.053 (2)0.001 (2)0.007 (1)0.003 (2)
C2'0.095 (3)0.117 (3)0.052 (2)0.022 (2)0.009 (2)0.019 (2)
C3'0.100 (3)0.099 (3)0.077 (2)0.030 (2)0.026 (2)0.046 (2)
C4'0.124 (3)0.059 (2)0.110 (3)0.013 (2)0.008 (3)0.028 (2)
C5'0.096 (2)0.055 (2)0.065 (2)0.006 (2)0.001 (2)0.010 (1)
C6'0.045 (1)0.055 (1)0.049 (1)0.007 (1)0.005 (1)0.011 (1)
C7'0.047 (1)0.046 (1)0.047 (1)0.000 (1)0.005 (1)0.005 (1)
C8'0.042 (1)0.048 (1)0.045 (1)0.001 (1)0.007 (1)0.001 (1)
C9'0.046 (1)0.061 (1)0.060 (2)0.001 (1)0.014 (1)0.012 (1)
C10'0.040 (1)0.062 (2)0.068 (2)0.000 (1)0.009 (1)0.001 (1)
C11'0.047 (1)0.056 (1)0.076 (2)0.008 (1)0.010 (1)0.002 (1)
C12'0.050 (1)0.051 (1)0.065 (2)0.008 (1)0.010 (1)0.010 (1)
C13'0.042 (1)0.043 (1)0.042 (1)0.001 (1)0.003 (1)0.001 (1)
C14'0.040 (1)0.045 (1)0.047 (1)0.004 (1)0.006 (1)0.010 (1)
C15'0.044 (1)0.065 (2)0.048 (1)0.001 (1)0.001 (1)0.005 (1)
C16'0.067 (2)0.081 (2)0.050 (2)0.003 (2)0.001 (1)0.020 (1)
C17'0.074 (2)0.062 (2)0.070 (2)0.003 (1)0.013 (2)0.026 (1)
C18'0.064 (2)0.047 (1)0.073 (2)0.005 (1)0.005 (1)0.005 (1)
C19'0.048 (1)0.048 (1)0.050 (1)0.006 (1)0.004 (1)0.004 (1)
C20'0.061 (2)0.089 (2)0.060 (2)0.011 (2)0.001 (1)0.009 (2)
C21'0.099 (3)0.108 (3)0.104 (3)0.007 (2)0.024 (3)0.041 (3)
C22'0.095 (3)0.156 (5)0.121 (4)0.000 (3)0.054 (3)0.020 (3)
C23'0.068 (2)0.068 (2)0.050 (2)0.000 (1)0.001 (1)0.003 (1)
C24'0.175 (5)0.095 (3)0.072 (2)0.013 (3)0.011 (3)0.023 (2)
C25'0.113 (4)0.202 (6)0.069 (3)0.055 (4)0.026 (2)0.014 (3)
Geometric parameters (Å, º) top
O1—C71.244 (3)C2—H20.93
N1—C131.346 (3)C3—H30.93
N1—C191.437 (3)C4—H40.93
C1—C21.378 (4)C5—H50.93
C1—C61.386 (4)C9—H9a0.97
C2—C31.373 (6)C9—H9b0.97
C3—C41.365 (6)C10—H10a0.97
C4—C51.393 (4)C10—H10b0.97
C5—C61.375 (4)C11—H11a0.97
C6—C71.510 (3)C11—H11b0.97
C7—C81.432 (3)C12—H12a0.97
C8—C131.387 (3)C12—H12b0.97
C8—C91.525 (3)C15—H150.93
C9—C101.501 (4)C16—H160.93
C10—C111.487 (4)C17—H170.93
C11—C121.513 (4)C20—H200.98
C12—C131.508 (3)C21—H21a0.96
C14—C151.393 (4)C21—H21b0.96
C14—C191.401 (3)C21—H21c0.96
C14—C201.517 (4)C22—H22a0.96
C15—C161.370 (5)C22—H22b0.96
C16—C171.372 (5)C22—H22c0.96
C17—C181.395 (4)C23—H230.98
C18—C191.392 (3)C24—H24a0.96
C18—C231.515 (4)C24—H24b0.96
C20—C211.504 (6)C24—H24c0.96
C20—C221.513 (6)C25—H25a0.96
C23—C251.501 (5)C25—H25b0.96
C23—C241.543 (4)C25—H25c0.96
O1'—C7'1.237 (3)N1'—H1'n0.85
N1'—C13'1.346 (3)C1'—H1'0.93
N1'—C14'1.437 (3)C2'—H2'0.93
C1'—C6'1.381 (4)C3'—H3'0.93
C1'—C2'1.383 (5)C4'—H4'0.93
C2'—C3'1.344 (6)C5'—H5'0.93
C3'—C4'1.356 (7)C9'—H9'a0.97
C4'—C5'1.401 (5)C9'—H9'b0.97
C5'—C6'1.373 (4)C10'—H10c0.97
C6'—C7'1.508 (3)C10'—H10d0.97
C7'—C8'1.437 (3)C11'—H11c0.97
C8'—C13'1.375 (3)C11'—H11d0.97
C8'—C9'1.528 (3)C12'—H12c0.97
C9'—C10'1.510 (4)C12'—H12d0.97
C10'—C11'1.501 (4)C16'—H16'0.93
C11'—C12'1.521 (4)C17'—H17'0.93
C12'—C13'1.512 (3)C18'—H18'0.93
C15'—C16'1.381 (4)C20'—H20'0.98
C15'—C14'1.391 (4)C21'—H21d0.96
C15'—C20'1.518 (4)C21'—H21e0.96
C14'—C19'1.404 (4)C21'—H21f0.96
C16'—C17'1.365 (5)C22'—H22d0.96
C17'—C18'1.371 (4)C22'—H22e0.96
C18'—C19'1.392 (4)C22'—H22f0.96
C19'—C23'1.513 (4)C23'—H23'0.98
C20'—C22'1.505 (6)C24'—H24d0.96
C20'—C21'1.517 (6)C24'—H24e0.96
C23'—C24'1.517 (5)C24'—H24f0.96
C23'—C25'1.519 (6)C25'—H25d0.96
N1—H1n0.85C25'—H25e0.96
C1—H10.93C25'—H25f0.96
C13—N1—C19125.2 (2)C11—C12—H12a108.7
C2—C1—C6120.5 (3)C13—C12—H12b108.7
C3—C2—C1120.1 (3)C11—C12—H12b108.7
C4—C3—C2119.9 (3)H12a—C12—H12b107.6
C3—C4—C5120.4 (3)C16—C15—H15119.5
C6—C5—C4120.0 (3)C14—C15—H15119.5
C5—C6—C1119.1 (2)C15—C16—H16119.7
C5—C6—C7118.6 (2)C17—C16—H16119.7
C1—C6—C7122.2 (2)C16—C17—H17119.6
O1—C7—C8124.0 (2)C18—C17—H17119.6
O1—C7—C6116.5 (2)C21—C20—H20106.9
C8—C7—C6119.6 (2)C22—C20—H20106.9
C13—C8—C7120.2 (2)C14—C20—H20106.9
C13—C8—C9120.2 (2)C20—C21—H21a109.5
C7—C8—C9119.4 (2)C20—C21—H21b109.5
C10—C9—C8113.4 (2)H21a—C21—H21b109.5
C11—C10—C9110.7 (3)C20—C21—H21c109.5
C10—C11—C12112.1 (2)H21a—C21—H21c109.5
N1—C13—C8122.6 (2)H21b—C21—H21c109.5
N1—C13—C12115.5 (2)C20—C22—H22a109.5
C8—C13—C12121.9 (2)C20—C22—H22b109.5
C15—C14—C19117.7 (2)H22a—C22—H22b109.5
C15—C14—C20120.8 (2)C20—C22—H22c109.5
C19—C14—C20121.5 (2)H22a—C22—H22c109.5
C16—C15—C14121.1 (3)H22b—C22—H22c109.5
C13—C12—C11114.3 (2)C25—C23—H23107.6
C15—C16—C17120.6 (2)C18—C23—H23107.6
C16—C17—C18120.8 (3)C24—C23—H23107.6
C19—C18—C17118.1 (2)C23—C24—H24a109.5
C19—C18—C23121.6 (2)C23—C24—H24b109.5
C17—C18—C23120.3 (2)H24a—C24—H24b109.5
C18—C19—C14121.8 (2)C23—C24—H24c109.5
C18—C19—N1119.4 (2)H24a—C24—H24c109.5
C14—C19—N1118.8 (2)H24b—C24—H24c109.5
C21—C20—C22113.4 (4)C23—C25—H25a109.5
C21—C20—C14110.2 (3)C23—C25—H25b109.5
C22—C20—C14112.2 (3)H25a—C25—H25b109.5
C25—C23—C18110.7 (3)C23—C25—H25c109.5
C25—C23—C24110.6 (4)H25a—C25—H25c109.5
C18—C23—C24112.6 (3)H25b—C25—H25c109.5
C13'—N1'—C14'124.6 (2)C13'—N1'—H1'n117.7
C6'—C1'—C2'120.3 (4)C14'—N1'—H1'n117.7
C3'—C2'—C1'120.4 (4)C6'—C1'—H1'119.8
C2'—C3'—C4'120.3 (3)C2'—C1'—H1'119.8
C3'—C4'—C5'120.6 (4)C3'—C2'—H2'119.8
C6'—C5'—C4'119.2 (3)C1'—C2'—H2'119.8
C5'—C6'—C1'119.1 (3)C2'—C3'—H3'119.9
C5'—C6'—C7'120.4 (2)C4'—C3'—H3'119.9
C1'—C6'—C7'120.4 (3)C3'—C4'—H4'119.7
O1'—C7'—C8'124.0 (2)C5'—C4'—H4'119.7
O1'—C7'—C6'117.4 (2)C6'—C5'—H5'120.4
C8'—C7'—C6'118.6 (2)C4'—C5'—H5'120.4
C13'—C8'—C7'120.6 (2)C10'—C9'—H9'a109.1
C13'—C8'—C9'120.9 (2)C8'—C9'—H9'a109.1
C7'—C8'—C9'118.5 (2)C10'—C9'—H9'b109.1
C10'—C9'—C8'112.5 (2)C8'—C9'—H9'b109.1
C11'—C10'—C9'109.8 (2)H9'a—C9'—H9'b107.8
C10'—C11'—C12'110.5 (2)C11'—C10'—H10c109.7
C13'—C12'—C11'113.6 (2)C9'—C10'—H10c109.7
N1'—C13'—C8'122.6 (2)C11'—C10'—H10d109.7
N1'—C13'—C12'115.4 (2)C9'—C10'—H10d109.7
C8'—C13'—C12'122.0 (2)H10c—C10'—H10d108.2
C16'—C15'—C14'117.7 (3)C10'—C11'—H11c109.5
C16'—C15'—C20'121.4 (3)C12'—C11'—H11c109.5
C14'—C15'—C20'120.9 (2)C10'—C11'—H11d109.5
C15'—C14'—C19'122.2 (2)C12'—C11'—H11d109.5
C15'—C14'—N1'119.3 (2)H11c—C11'—H11d108.1
C19'—C14'—N1'118.4 (2)C13'—C12'—H12c108.8
C17'—C16'—C15'121.5 (3)C11'—C12'—H12c108.8
C16'—C17'—C18'120.2 (2)C13'—C12'—H12d108.8
C17'—C18'—C19'121.4 (3)C11'—C12'—H12d108.8
C18'—C19'—C14'116.9 (2)H12c—C12'—H12d107.7
C18'—C19'—C23'121.1 (3)C17'—C16'—H16'119.2
C14'—C19'—C23'122.0 (2)C15'—C16'—H16'119.2
C22'—C20'—C21'110.8 (4)C16'—C17'—H17'119.9
C22'—C20'—C15'113.7 (3)C18'—C17'—H17'119.9
C21'—C20'—C15'111.1 (3)C17'—C18'—H18'119.3
C19'—C23'—C24'112.8 (3)C19'—C18'—H18'119.3
C19'—C23'—C25'110.6 (3)C22'—C20'—H20'106.9
C24'—C23'—C25'112.5 (4)C21'—C20'—H20'106.9
C13—N1—H1n117.4C15'—C20'—H20'106.9
C19—N1—H1n117.4C20'—C21'—H21d109.5
C2—C1—H1119.7C20'—C21'—H21e109.5
C6—C1—H1119.7H21d—C21'—H21e109.5
C3—C2—H2120.0C20'—C21'—H21f109.5
C1—C2—H2120.0H21d—C21'—H21f109.5
C4—C3—H3120.1H21e—C21'—H21f109.5
C2—C3—H3120.1C20'—C22'—H22d109.5
C3—C4—H4119.8C20'—C22'—H22e109.5
C5—C4—H4119.8H22d—C22'—H22e109.5
C6—C5—H5120.0C20'—C22'—H22f109.5
C4—C5—H5120.0H22d—C22'—H22f109.5
C10—C9—H9a108.9H22e—C22'—H22f109.5
C8—C9—H9a108.9C19'—C23'—H23'106.9
C10—C9—H9b108.9C24'—C23'—H23'106.9
C8—C9—H9b108.9C25'—C23'—H23'106.9
H9a—C9—H9b107.7C23'—C24'—H24d109.5
C11—C10—H10a109.5C23'—C24'—H24e109.5
C9—C10—H10a109.5H24d—C24'—H24e109.5
C11—C10—H10b109.5C23'—C24'—H24f109.5
C9—C10—H10b109.5H24d—C24'—H24f109.5
H10a—C10—H10b108.1H24e—C24'—H24f109.5
C10—C11—H11a109.2C23'—C25'—H25d109.5
C12—C11—H11a109.2C23'—C25'—H25e109.5
C10—C11—H11b109.2H25d—C25'—H25e109.5
C12—C11—H11b109.2C23'—C25'—H25f109.5
H11a—C11—H11b107.9H25d—C25'—H25f109.5
C13—C12—H12a108.7H25e—C25'—H25f109.5
C6—C1—C2—C31.3 (5)C6'—C1'—C2'—C3'2.7 (6)
C1—C2—C3—C42.3 (6)C1'—C2'—C3'—C4'2.6 (6)
C2—C3—C4—C51.4 (6)C2'—C3'—C4'—C5'0.4 (7)
C3—C4—C5—C60.5 (5)C3'—C4'—C5'—C6'1.9 (7)
C4—C5—C6—C11.5 (4)C4'—C5'—C6'—C1'1.8 (5)
C4—C5—C6—C7178.5 (3)C4'—C5'—C6'—C7'178.6 (3)
C2—C1—C6—C50.6 (4)C2'—C1'—C6'—C5'0.4 (5)
C2—C1—C6—C7177.5 (3)C2'—C1'—C6'—C7'176.4 (3)
C5—C6—C7—O152.3 (3)C5'—C6'—C7'—O1'63.5 (4)
C1—C6—C7—O1124.6 (3)C1'—C6'—C7'—O1'113.2 (3)
C5—C6—C7—C8126.5 (3)C5'—C6'—C7'—C8'117.4 (3)
C1—C6—C7—C856.7 (3)C1'—C6'—C7'—C8'65.9 (3)
O1—C7—C8—C134.3 (4)O1'—C7'—C8'—C13'8.6 (4)
C6—C7—C8—C13177.0 (2)C6'—C7'—C8'—C13'170.5 (2)
O1—C7—C8—C9171.0 (2)O1'—C7'—C8'—C9'168.8 (3)
C6—C7—C8—C97.6 (3)C6'—C7'—C8'—C9'12.2 (3)
C13—C8—C9—C1017.8 (3)C13'—C8'—C9'—C10'17.8 (4)
C7—C8—C9—C10157.5 (2)C7'—C8'—C9'—C10'159.6 (2)
C8—C9—C10—C1148.9 (4)C8'—C9'—C10'—C11'50.4 (3)
C9—C10—C11—C1260.8 (4)C9'—C10'—C11'—C12'64.1 (3)
C10—C11—C12—C1340.1 (4)C10'—C11'—C12'—C13'43.5 (4)
C19—N1—C13—C8176.4 (2)C14'—N1'—C13'—C8'171.5 (2)
C19—N1—C13—C125.1 (3)C14'—N1'—C13'—C12'9.4 (3)
C7—C8—C13—N10.6 (3)C7'—C8'—C13'—N1'0.6 (4)
C9—C8—C13—N1175.9 (2)C9'—C8'—C13'—N1'176.7 (2)
C7—C8—C13—C12177.8 (2)C7'—C8'—C13'—C12'179.7 (2)
C9—C8—C13—C122.5 (3)C9'—C8'—C13'—C12'2.4 (4)
C11—C12—C13—N1172.9 (2)C11'—C12'—C13'—N1'170.2 (2)
C11—C12—C13—C88.6 (4)C11'—C12'—C13'—C8'10.7 (4)
C19—C14—C15—C160.4 (4)C16'—C15'—C14'—C19'1.5 (4)
C20—C14—C15—C16178.0 (3)C20'—C15'—C14'—C19'178.9 (2)
C14—C15—C16—C170.3 (5)C16'—C15'—C14'—N1'177.5 (2)
C15—C16—C17—C180.3 (5)C20'—C15'—C14'—N1'2.1 (4)
C16—C17—C18—C190.4 (4)C13'—N1'—C14'—C15'99.9 (3)
C16—C17—C18—C23178.6 (3)C13'—N1'—C14'—C19'81.1 (3)
C17—C18—C19—C141.1 (4)C14'—C15'—C16'—C17'1.0 (4)
C23—C18—C19—C14179.3 (2)C20'—C15'—C16'—C17'179.4 (3)
C17—C18—C19—N1177.0 (2)C15'—C16'—C17'—C18'0.2 (5)
C23—C18—C19—N11.2 (3)C16'—C17'—C18'—C19'1.1 (5)
C15—C14—C19—C181.1 (4)C17'—C18'—C19'—C14'0.6 (4)
C20—C14—C19—C18178.7 (2)C17'—C18'—C19'—C23'179.9 (3)
C15—C14—C19—N1177.0 (2)C15'—C14'—C19'—C18'0.7 (4)
C20—C14—C19—N10.5 (3)N1'—C14'—C19'—C18'178.3 (2)
C13—N1—C19—C1885.1 (3)C15'—C14'—C19'—C23'178.8 (2)
C13—N1—C19—C1496.7 (3)N1'—C14'—C19'—C23'2.2 (3)
C15—C14—C20—C2183.2 (4)C16'—C15'—C20'—C22'39.5 (5)
C19—C14—C20—C2194.2 (4)C14'—C15'—C20'—C22'140.9 (4)
C15—C14—C20—C2244.1 (5)C16'—C15'—C20'—C21'86.4 (4)
C19—C14—C20—C22138.4 (4)C14'—C15'—C20'—C21'93.2 (4)
C19—C18—C23—C2595.8 (4)C18'—C19'—C23'—C24'35.6 (4)
C17—C18—C23—C2582.3 (4)C14'—C19'—C23'—C24'143.9 (4)
C19—C18—C23—C24139.7 (3)C18'—C19'—C23'—C25'91.4 (4)
C17—C18—C23—C2442.2 (4)C14'—C19'—C23'—C25'89.2 (4)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1n···O10.851.932.598 (2)135
N1—H1n···O10.852.513.204 (3)140
N1—H1n···O10.851.962.614 (3)133
N1—H1n···O10.852.513.206 (3)140
 

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