Download citation
Download citation
link to html
The asymmetric unit of the title compound, C21H17N3O2·0.5C3H6O, is composed of two independent but similar mol­ecules. The pyrazole ring in each mol­ecule is almost planar and the N—N bond lengths in the pyrazole rings are 1.384 (2) and 1.385 (2) Å.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806024147/er2008sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806024147/er2008Isup2.hkl
Contains datablock I

CCDC reference: 613672

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.004 Å
  • Disorder in solvent or counterion
  • R factor = 0.053
  • wR factor = 0.180
  • Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT413_ALERT_2_A Short Inter XH3 .. XHn H38 .. H43F .. 1.70 Ang.
Alert level B PLAT432_ALERT_2_B Short Inter X...Y Contact O4 .. C45' .. 2.89 Ang. PLAT432_ALERT_2_B Short Inter X...Y Contact C38 .. C43' .. 2.94 Ang.
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 4 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C39 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C16 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C37 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C40 PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C44 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C44' PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 50.00 Perc. PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O5 PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O5' PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C37 -C42 1.37 Ang. PLAT413_ALERT_2_C Short Inter XH3 .. XHn H12 .. H43D .. 2.12 Ang.
1 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 16 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 2000); software used to prepare material for publication: SHELXTL.

1-(4-nitrophenyl)-3,5-diphenyl-4,5-dihydro-1H-pyrazole top
Crystal data top
C21H17N3O2·0.5C3H6OZ = 4
Mr = 372.42F(000) = 784
Triclinic, P1Dx = 1.310 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 11.605 (2) ÅCell parameters from 3213 reflections
b = 12.150 (2) Åθ = 2.1–24.9°
c = 14.846 (3) ŵ = 0.09 mm1
α = 75.68 (3)°T = 298 K
β = 68.86 (3)°Block, brown
γ = 81.52 (3)°0.38 × 0.26 × 0.13 mm
V = 1887.8 (7) Å3
Data collection top
Bruker SMART CCD area-detector
diffractometer
7750 independent reflections
Radiation source: fine-focus sealed tube4059 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.021
Detector resolution: 10 pixels mm-1θmax = 26.5°, θmin = 2.3°
ω scansh = 1414
Absorption correction: multi-scan
(SADABS; Sheldrick, 2002)
k = 1515
Tmin = 0.968, Tmax = 0.989l = 1818
15422 measured reflections
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)] = 0.053Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.180H-atom parameters constrained
S = 0.92 w = 1/[σ2(Fo2) + (0.088P)2]
where P = (Fo2 + 2Fc2)/3
7750 reflections(Δ/σ)max < 0.001
502 parametersΔρmax = 0.18 e Å3
15 restraintsΔρmin = 0.43 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
O10.97988 (16)1.10344 (15)0.87876 (14)0.0937 (5)
O21.0017 (2)1.09669 (17)0.73040 (15)0.1140 (7)
O30.6864 (2)0.50524 (18)0.48253 (16)0.1182 (7)
O40.8617 (3)0.54486 (19)0.36606 (19)0.1339 (8)
N10.97942 (17)1.05098 (18)0.81774 (16)0.0775 (5)
N20.87047 (17)0.59428 (17)0.94109 (13)0.0720 (5)
N30.83438 (16)0.54225 (16)1.04029 (13)0.0694 (5)
N40.7504 (3)0.5665 (2)0.4054 (2)0.0956 (7)
N50.51804 (15)0.94397 (15)0.22371 (13)0.0694 (5)
N60.58305 (16)1.00775 (15)0.13258 (13)0.0650 (5)
C10.94959 (18)0.9332 (2)0.84984 (16)0.0656 (6)
C20.96232 (19)0.8703 (2)0.78037 (16)0.0715 (6)
H20.98910.90400.71350.086*
C30.93554 (19)0.7589 (2)0.81043 (16)0.0712 (6)
H30.94360.71690.76370.085*
C40.89592 (18)0.70679 (19)0.91120 (15)0.0629 (5)
C50.88316 (19)0.77275 (19)0.98010 (15)0.0645 (5)
H50.85560.74011.04720.077*
C60.91074 (19)0.8842 (2)0.94949 (16)0.0665 (6)
H60.90340.92700.99550.080*
C70.8730 (2)0.51729 (19)0.87667 (16)0.0709 (6)
H70.95520.51380.82630.085*
C80.8510 (3)0.4034 (2)0.95132 (18)0.0838 (7)
H8A0.78260.36750.94980.101*
H8B0.92460.35190.93800.101*
C90.82100 (19)0.4360 (2)1.04872 (17)0.0673 (6)
C100.78149 (19)0.35819 (19)1.14498 (18)0.0684 (6)
C110.7568 (2)0.3944 (2)1.23223 (19)0.0805 (7)
H110.76490.47021.22970.097*
C120.7204 (3)0.3199 (2)1.3224 (2)0.0920 (8)
H120.70380.34591.38000.110*
C130.7085 (2)0.2067 (2)1.3281 (2)0.0915 (8)
H130.68490.15631.38900.110*
C140.7318 (2)0.1696 (2)1.2433 (2)0.0872 (7)
H140.72350.09361.24680.105*
C150.7674 (2)0.2436 (2)1.1522 (2)0.0782 (7)
H150.78210.21701.09520.094*
C160.7761 (2)0.55473 (18)0.82794 (16)0.0664 (5)
C170.8055 (3)0.5635 (2)0.7286 (2)0.0973 (8)
H170.88640.54680.68980.117*
C180.7125 (4)0.5979 (3)0.6860 (3)0.1269 (12)
H180.73190.60410.61850.152*
C190.5943 (4)0.6222 (3)0.7424 (4)0.1286 (13)
H190.53340.64570.71350.154*
C200.5658 (3)0.6124 (2)0.8397 (3)0.1106 (10)
H200.48460.62830.87820.133*
C210.6548 (2)0.5790 (2)0.8833 (2)0.0820 (7)
H210.63330.57270.95100.098*
C220.6906 (2)0.66509 (19)0.35886 (17)0.0726 (6)
C230.7607 (2)0.7386 (2)0.27754 (17)0.0723 (6)
H230.84630.72520.25320.087*
C240.7045 (2)0.83167 (19)0.23235 (16)0.0675 (6)
H240.75220.88110.17720.081*
C250.5752 (2)0.85295 (18)0.26883 (16)0.0641 (5)
C260.5061 (2)0.7773 (2)0.35322 (17)0.0750 (6)
H260.42070.79070.37920.090*
C270.5632 (2)0.6843 (2)0.39752 (17)0.0772 (6)
H270.51690.63440.45300.093*
C280.50552 (19)1.07628 (19)0.09797 (16)0.0644 (5)
C290.5450 (2)1.15394 (18)0.00191 (16)0.0640 (5)
C300.6693 (2)1.16301 (19)0.05582 (17)0.0704 (6)
H300.72971.11920.03270.085*
C310.7040 (2)1.2364 (2)0.14712 (18)0.0803 (7)
H310.78741.24110.18510.096*
C320.6161 (3)1.3028 (2)0.1823 (2)0.0876 (7)
H320.63971.35270.24350.105*
C330.4928 (3)1.2943 (2)0.1257 (2)0.0926 (8)
H330.43281.33860.14910.111*
C340.4575 (2)1.2211 (2)0.03518 (19)0.0801 (7)
H340.37381.21640.00200.096*
C350.37363 (19)1.0660 (2)0.16543 (17)0.0765 (6)
H35A0.32401.04150.13450.092*
H35B0.33751.13780.18390.092*
C360.38346 (18)0.97587 (19)0.25505 (17)0.0703 (6)
H360.33830.91010.26280.084*
C370.33697 (19)1.01791 (18)0.35070 (16)0.0658 (6)
C380.2159 (2)1.0073 (3)0.41003 (19)0.0947 (8)
H380.16350.97150.39300.114*
C390.1713 (3)1.0501 (3)0.4958 (2)0.1139 (10)
H390.08861.04310.53520.137*
C400.2443 (3)1.1010 (2)0.5230 (2)0.0957 (8)
H400.21301.12970.58030.115*
C410.3634 (3)1.1097 (3)0.4660 (2)0.1112 (10)
H410.41531.14410.48460.133*
C420.4105 (2)1.0685 (2)0.3802 (2)0.1018 (9)
H420.49361.07530.34190.122*
O50.1969 (5)0.7063 (5)0.4272 (5)0.176 (3)*0.584 (10)
C430.0664 (7)0.7434 (6)0.5528 (5)0.125 (3)*0.584 (10)
H43A0.10670.81370.52930.188*0.584 (10)
H43B0.10480.69070.59510.188*0.584 (10)
H43C0.01950.75750.58910.188*0.584 (10)
C440.0766 (7)0.6985 (5)0.4740 (5)0.231 (3)*0.584 (10)
C450.0547 (11)0.6562 (10)0.4098 (8)0.199 (5)*0.584 (10)
H45A0.12330.60540.38290.299*0.584 (10)
H45B0.04370.71680.35750.299*0.584 (10)
H45C0.01910.61520.44160.299*0.584 (10)
O5'0.152 (2)0.7212 (17)0.3819 (10)0.402 (11)*0.416 (10)
C43'0.1377 (17)0.7732 (12)0.4954 (14)0.225 (7)*0.416 (10)
H43D0.20170.73170.51920.338*0.416 (10)
H43E0.07990.81070.54510.338*0.416 (10)
H43F0.17370.82890.43670.338*0.416 (10)
C44'0.0766 (7)0.6985 (5)0.4740 (5)0.231 (3)*0.416 (10)
C45'0.0008 (13)0.6457 (10)0.4484 (10)0.153 (4)*0.416 (10)
H45D0.02720.56640.45270.229*0.416 (10)
H45E0.00440.68010.38190.229*0.416 (10)
H45F0.08270.65330.49250.229*0.416 (10)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.0910 (12)0.0962 (13)0.0966 (13)0.0251 (10)0.0306 (10)0.0157 (11)
O20.1315 (17)0.1073 (14)0.0748 (13)0.0212 (12)0.0104 (11)0.0018 (11)
O30.153 (2)0.1027 (14)0.0982 (15)0.0163 (14)0.0542 (14)0.0034 (12)
O40.1092 (18)0.1206 (17)0.162 (2)0.0127 (14)0.0616 (16)0.0008 (15)
N10.0592 (11)0.0914 (15)0.0712 (14)0.0109 (10)0.0124 (10)0.0094 (12)
N20.0813 (13)0.0822 (13)0.0633 (12)0.0048 (10)0.0320 (10)0.0235 (10)
N30.0690 (11)0.0802 (13)0.0655 (12)0.0084 (9)0.0265 (9)0.0192 (10)
N40.115 (2)0.0845 (16)0.0976 (18)0.0066 (15)0.0518 (17)0.0136 (14)
N50.0518 (10)0.0738 (12)0.0713 (12)0.0004 (9)0.0050 (9)0.0212 (10)
N60.0544 (10)0.0670 (11)0.0688 (11)0.0016 (9)0.0088 (9)0.0251 (9)
C10.0453 (11)0.0834 (15)0.0626 (14)0.0079 (10)0.0140 (10)0.0096 (12)
C20.0522 (12)0.1004 (18)0.0579 (13)0.0053 (12)0.0158 (10)0.0138 (13)
C30.0576 (13)0.0997 (18)0.0625 (14)0.0032 (12)0.0219 (10)0.0272 (13)
C40.0497 (11)0.0828 (15)0.0607 (13)0.0012 (10)0.0219 (10)0.0201 (11)
C50.0610 (12)0.0801 (15)0.0547 (12)0.0052 (11)0.0205 (10)0.0167 (11)
C60.0556 (12)0.0829 (16)0.0626 (14)0.0059 (11)0.0189 (10)0.0188 (11)
C70.0666 (13)0.0879 (16)0.0694 (14)0.0082 (11)0.0292 (11)0.0350 (13)
C80.0971 (18)0.0810 (16)0.0936 (17)0.0197 (13)0.0550 (15)0.0348 (14)
C90.0620 (13)0.0729 (15)0.0805 (15)0.0040 (11)0.0361 (11)0.0271 (12)
C100.0557 (12)0.0735 (14)0.0847 (16)0.0001 (10)0.0331 (11)0.0207 (13)
C110.0839 (16)0.0785 (15)0.0817 (17)0.0122 (13)0.0266 (13)0.0198 (14)
C120.0975 (19)0.0939 (19)0.0826 (18)0.0181 (15)0.0234 (14)0.0186 (15)
C130.0747 (16)0.091 (2)0.100 (2)0.0151 (14)0.0258 (15)0.0053 (16)
C140.0670 (15)0.0727 (16)0.122 (2)0.0080 (12)0.0364 (15)0.0126 (17)
C150.0641 (14)0.0800 (16)0.1026 (19)0.0009 (12)0.0378 (13)0.0295 (15)
C160.0706 (14)0.0690 (13)0.0711 (14)0.0023 (11)0.0329 (11)0.0258 (11)
C170.102 (2)0.126 (2)0.0788 (17)0.0064 (17)0.0436 (15)0.0298 (16)
C180.162 (4)0.148 (3)0.099 (2)0.024 (3)0.084 (3)0.008 (2)
C190.138 (3)0.108 (2)0.179 (4)0.003 (2)0.115 (3)0.010 (3)
C200.086 (2)0.095 (2)0.170 (3)0.0129 (15)0.070 (2)0.034 (2)
C210.0734 (16)0.0829 (16)0.1002 (18)0.0074 (13)0.0382 (14)0.0320 (14)
C220.0857 (17)0.0686 (14)0.0720 (15)0.0042 (13)0.0323 (13)0.0219 (12)
C230.0680 (14)0.0747 (15)0.0776 (15)0.0004 (12)0.0233 (12)0.0271 (13)
C240.0617 (13)0.0707 (14)0.0664 (13)0.0042 (11)0.0116 (11)0.0228 (11)
C250.0630 (13)0.0645 (13)0.0650 (13)0.0050 (11)0.0117 (11)0.0283 (11)
C260.0662 (14)0.0768 (15)0.0767 (15)0.0091 (12)0.0088 (12)0.0271 (13)
C270.0894 (18)0.0723 (15)0.0680 (14)0.0180 (13)0.0163 (13)0.0192 (12)
C280.0555 (12)0.0711 (13)0.0764 (15)0.0022 (10)0.0221 (11)0.0373 (12)
C290.0640 (13)0.0672 (13)0.0686 (14)0.0005 (10)0.0217 (11)0.0320 (11)
C300.0701 (15)0.0704 (14)0.0755 (15)0.0000 (11)0.0237 (12)0.0278 (12)
C310.0818 (16)0.0825 (16)0.0759 (16)0.0070 (14)0.0188 (13)0.0263 (14)
C320.116 (2)0.0773 (16)0.0760 (16)0.0003 (16)0.0378 (17)0.0236 (13)
C330.106 (2)0.0975 (19)0.0891 (19)0.0164 (16)0.0494 (17)0.0336 (16)
C340.0730 (15)0.0934 (17)0.0843 (17)0.0107 (13)0.0322 (13)0.0382 (15)
C350.0564 (13)0.0958 (17)0.0813 (16)0.0023 (12)0.0197 (11)0.0350 (14)
C360.0489 (12)0.0797 (14)0.0820 (15)0.0059 (10)0.0095 (10)0.0345 (12)
C370.0516 (12)0.0690 (13)0.0717 (14)0.0014 (10)0.0104 (10)0.0228 (11)
C380.0560 (14)0.144 (2)0.0809 (17)0.0112 (15)0.0075 (12)0.0396 (16)
C390.0759 (18)0.171 (3)0.0763 (19)0.007 (2)0.0050 (15)0.039 (2)
C400.108 (2)0.099 (2)0.0742 (17)0.0076 (17)0.0209 (17)0.0322 (15)
C410.107 (2)0.117 (2)0.130 (3)0.0128 (18)0.034 (2)0.068 (2)
C420.0726 (16)0.121 (2)0.117 (2)0.0263 (15)0.0008 (15)0.0702 (19)
Geometric parameters (Å, º) top
O1—N11.232 (2)C22—C271.386 (3)
O2—N11.225 (2)C23—C241.370 (3)
O3—N41.243 (3)C23—H230.9300
O4—N41.228 (3)C24—C251.408 (3)
N1—C11.443 (3)C24—H240.9300
N2—C41.370 (3)C25—C261.407 (3)
N2—N31.384 (2)C26—C271.369 (3)
N2—C71.485 (3)C26—H260.9300
N3—C91.293 (3)C27—H270.9300
N4—C221.444 (3)C28—C291.458 (3)
N5—C251.360 (3)C28—C351.500 (3)
N5—N61.385 (2)C29—C301.391 (3)
N5—C361.481 (3)C29—C341.392 (3)
N6—C281.291 (3)C30—C311.382 (3)
C1—C61.382 (3)C30—H300.9300
C1—C21.384 (3)C31—C321.377 (4)
C2—C31.361 (3)C31—H310.9300
C2—H20.9300C32—C331.378 (4)
C3—C41.404 (3)C32—H320.9300
C3—H30.9300C33—C341.373 (4)
C4—C51.404 (3)C33—H330.9300
C5—C61.364 (3)C34—H340.9300
C5—H50.9300C35—C361.528 (3)
C6—H60.9300C35—H35A0.9700
C7—C161.506 (3)C35—H35B0.9700
C7—C81.533 (3)C36—C371.514 (3)
C7—H70.9800C36—H360.9800
C8—C91.499 (3)C37—C421.361 (3)
C8—H8A0.9700C37—C381.368 (3)
C8—H8B0.9700C38—C391.390 (4)
C9—C101.460 (3)C38—H380.9300
C10—C111.389 (3)C39—C401.338 (4)
C10—C151.399 (3)C39—H390.9300
C11—C121.377 (3)C40—C411.339 (4)
C11—H110.9300C40—H400.9300
C12—C131.381 (4)C41—C421.381 (4)
C12—H120.9300C41—H410.9300
C13—C141.364 (4)C42—H420.9300
C13—H130.9300O5—C441.322 (8)
C14—C151.384 (4)C43—C441.370 (6)
C14—H140.9300C43—H43A0.9600
C15—H150.9300C43—H43B0.9600
C16—C171.368 (3)C43—H43C0.9600
C16—C211.381 (3)C44—C451.301 (7)
C17—C181.405 (5)C45—H45A0.9600
C17—H170.9300C45—H45B0.9600
C18—C191.357 (5)C45—H45C0.9600
C18—H180.9300C43'—H43D0.9600
C19—C201.340 (5)C43'—H43E0.9600
C19—H190.9300C43'—H43F0.9600
C20—C211.371 (4)C45'—H45D0.9600
C20—H200.9300C45'—H45E0.9600
C21—H210.9300C45'—H45F0.9600
C22—C231.375 (3)
O2—N1—O1121.7 (2)C20—C21—H21119.6
O2—N1—C1118.9 (2)C16—C21—H21119.6
O1—N1—C1119.4 (2)C23—C22—C27121.1 (2)
C4—N2—N3120.48 (17)C23—C22—N4119.6 (2)
C4—N2—C7126.41 (18)C27—C22—N4119.3 (2)
N3—N2—C7113.08 (18)C24—C23—C22119.9 (2)
C9—N3—N2108.51 (18)C24—C23—H23120.0
O4—N4—O3122.6 (3)C22—C23—H23120.0
O4—N4—C22118.9 (3)C23—C24—C25120.4 (2)
O3—N4—C22118.5 (3)C23—C24—H24119.8
C25—N5—N6120.40 (17)C25—C24—H24119.8
C25—N5—C36126.21 (19)N5—C25—C26120.7 (2)
N6—N5—C36112.80 (18)N5—C25—C24121.0 (2)
C28—N6—N5108.71 (18)C26—C25—C24118.3 (2)
C6—C1—C2120.8 (2)C27—C26—C25120.7 (2)
C6—C1—N1119.5 (2)C27—C26—H26119.6
C2—C1—N1119.6 (2)C25—C26—H26119.6
C3—C2—C1119.7 (2)C26—C27—C22119.4 (2)
C3—C2—H2120.1C26—C27—H27120.3
C1—C2—H2120.1C22—C27—H27120.3
C2—C3—C4120.7 (2)N6—C28—C29122.13 (19)
C2—C3—H3119.6N6—C28—C35113.3 (2)
C4—C3—H3119.6C29—C28—C35124.5 (2)
N2—C4—C5121.1 (2)C30—C29—C34117.9 (2)
N2—C4—C3120.5 (2)C30—C29—C28122.0 (2)
C5—C4—C3118.4 (2)C34—C29—C28120.1 (2)
C6—C5—C4120.6 (2)C31—C30—C29120.7 (2)
C6—C5—H5119.7C31—C30—H30119.7
C4—C5—H5119.7C29—C30—H30119.7
C5—C6—C1119.7 (2)C32—C31—C30120.6 (2)
C5—C6—H6120.1C32—C31—H31119.7
C1—C6—H6120.1C30—C31—H31119.7
N2—C7—C16111.80 (17)C31—C32—C33119.2 (3)
N2—C7—C8100.80 (17)C31—C32—H32120.4
C16—C7—C8114.08 (19)C33—C32—H32120.4
N2—C7—H7109.9C34—C33—C32120.6 (3)
C16—C7—H7109.9C34—C33—H33119.7
C8—C7—H7109.9C32—C33—H33119.7
C9—C8—C7103.65 (18)C33—C34—C29121.0 (2)
C9—C8—H8A111.0C33—C34—H34119.5
C7—C8—H8A111.0C29—C34—H34119.5
C9—C8—H8B111.0C28—C35—C36103.49 (18)
C7—C8—H8B111.0C28—C35—H35A111.1
H8A—C8—H8B109.0C36—C35—H35A111.1
N3—C9—C10121.7 (2)C28—C35—H35B111.1
N3—C9—C8113.2 (2)C36—C35—H35B111.1
C10—C9—C8125.1 (2)H35A—C35—H35B109.0
C11—C10—C15117.6 (2)N5—C36—C37112.48 (18)
C11—C10—C9121.8 (2)N5—C36—C35101.57 (17)
C15—C10—C9120.6 (2)C37—C36—C35114.18 (18)
C12—C11—C10121.1 (2)N5—C36—H36109.4
C12—C11—H11119.4C37—C36—H36109.4
C10—C11—H11119.4C35—C36—H36109.4
C11—C12—C13120.5 (3)C42—C37—C38117.8 (2)
C11—C12—H12119.7C42—C37—C36122.66 (19)
C13—C12—H12119.7C38—C37—C36119.6 (2)
C14—C13—C12119.2 (3)C37—C38—C39119.8 (3)
C14—C13—H13120.4C37—C38—H38120.1
C12—C13—H13120.4C39—C38—H38120.1
C13—C14—C15120.9 (2)C40—C39—C38121.7 (3)
C13—C14—H14119.5C40—C39—H39119.2
C15—C14—H14119.5C38—C39—H39119.2
C14—C15—C10120.6 (2)C39—C40—C41118.6 (3)
C14—C15—H15119.7C39—C40—H40120.7
C10—C15—H15119.7C41—C40—H40120.7
C17—C16—C21118.6 (2)C40—C41—C42121.1 (3)
C17—C16—C7120.9 (2)C40—C41—H41119.4
C21—C16—C7120.4 (2)C42—C41—H41119.4
C16—C17—C18119.3 (3)C37—C42—C41120.9 (2)
C16—C17—H17120.3C37—C42—H42119.5
C18—C17—H17120.3C41—C42—H42119.5
C19—C18—C17120.6 (3)C45—C44—O596.7 (8)
C19—C18—H18119.7C45—C44—C43164.8 (10)
C17—C18—H18119.7O5—C44—C4398.4 (6)
C20—C19—C18119.9 (3)H43D—C43'—H43E109.5
C20—C19—H19120.1H43D—C43'—H43F109.5
C18—C19—H19120.1H43E—C43'—H43F109.5
C19—C20—C21120.8 (3)H45D—C45'—H45E109.5
C19—C20—H20119.6H45D—C45'—H45F109.5
C21—C20—H20119.6H45E—C45'—H45F109.5
C20—C21—C16120.8 (3)
C4—N2—N3—C9177.39 (18)C17—C16—C21—C200.6 (4)
C7—N2—N3—C94.6 (2)C7—C16—C21—C20179.5 (2)
C25—N5—N6—C28169.44 (17)O4—N4—C22—C236.4 (3)
C36—N5—N6—C282.3 (2)O3—N4—C22—C23175.4 (2)
O2—N1—C1—C6172.7 (2)O4—N4—C22—C27174.0 (2)
O1—N1—C1—C66.0 (3)O3—N4—C22—C274.3 (3)
O2—N1—C1—C28.4 (3)C27—C22—C23—C241.1 (3)
O1—N1—C1—C2172.82 (19)N4—C22—C23—C24179.3 (2)
C6—C1—C2—C30.4 (3)C22—C23—C24—C250.2 (3)
N1—C1—C2—C3179.28 (19)N6—N5—C25—C26169.88 (17)
C1—C2—C3—C40.5 (3)C36—N5—C25—C260.6 (3)
N3—N2—C4—C51.6 (3)N6—N5—C25—C249.9 (3)
C7—N2—C4—C5176.13 (18)C36—N5—C25—C24179.60 (18)
N3—N2—C4—C3178.39 (18)C23—C24—C25—N5178.91 (19)
C7—N2—C4—C33.9 (3)C23—C24—C25—C260.9 (3)
C2—C3—C4—N2179.22 (19)N5—C25—C26—C27178.60 (19)
C2—C3—C4—C50.8 (3)C24—C25—C26—C271.2 (3)
N2—C4—C5—C6178.89 (19)C25—C26—C27—C220.4 (3)
C3—C4—C5—C61.1 (3)C23—C22—C27—C260.8 (3)
C4—C5—C6—C11.1 (3)N4—C22—C27—C26179.6 (2)
C2—C1—C6—C50.8 (3)N5—N6—C28—C29178.97 (17)
N1—C1—C6—C5179.61 (18)N5—N6—C28—C350.3 (2)
C4—N2—C7—C1664.4 (3)N6—C28—C29—C303.5 (3)
N3—N2—C7—C16113.5 (2)C35—C28—C29—C30177.41 (18)
C4—N2—C7—C8174.0 (2)N6—C28—C29—C34175.92 (19)
N3—N2—C7—C88.1 (2)C35—C28—C29—C343.2 (3)
N2—C7—C8—C98.0 (2)C34—C29—C30—C310.1 (3)
C16—C7—C8—C9112.0 (2)C28—C29—C30—C31179.27 (18)
N2—N3—C9—C10179.10 (17)C29—C30—C31—C320.5 (3)
N2—N3—C9—C81.4 (2)C30—C31—C32—C330.6 (3)
C7—C8—C9—N36.4 (2)C31—C32—C33—C340.3 (4)
C7—C8—C9—C10174.16 (19)C32—C33—C34—C290.1 (4)
N3—C9—C10—C110.2 (3)C30—C29—C34—C330.2 (3)
C8—C9—C10—C11179.2 (2)C28—C29—C34—C33179.6 (2)
N3—C9—C10—C15179.84 (19)N6—C28—C35—C361.7 (2)
C8—C9—C10—C150.8 (3)C29—C28—C35—C36179.12 (18)
C15—C10—C11—C120.4 (3)C25—N5—C36—C3769.5 (3)
C9—C10—C11—C12179.5 (2)N6—N5—C36—C37119.35 (19)
C10—C11—C12—C130.4 (4)C25—N5—C36—C35167.99 (19)
C11—C12—C13—C140.7 (4)N6—N5—C36—C353.1 (2)
C12—C13—C14—C150.2 (4)C28—C35—C36—N52.7 (2)
C13—C14—C15—C100.6 (4)C28—C35—C36—C37118.63 (18)
C11—C10—C15—C140.9 (3)N5—C36—C37—C4227.5 (3)
C9—C10—C15—C14179.0 (2)C35—C36—C37—C4287.5 (3)
N2—C7—C16—C17131.3 (2)N5—C36—C37—C38153.7 (2)
C8—C7—C16—C17115.1 (3)C35—C36—C37—C3891.3 (3)
N2—C7—C16—C2149.8 (3)C42—C37—C38—C391.6 (4)
C8—C7—C16—C2163.8 (3)C36—C37—C38—C39177.3 (3)
C21—C16—C17—C180.7 (4)C37—C38—C39—C400.7 (5)
C7—C16—C17—C18179.6 (3)C38—C39—C40—C410.5 (5)
C16—C17—C18—C190.1 (5)C39—C40—C41—C420.7 (5)
C17—C18—C19—C200.6 (6)C38—C37—C42—C411.4 (4)
C18—C19—C20—C210.7 (5)C36—C37—C42—C41177.4 (3)
C19—C20—C21—C160.0 (4)C40—C41—C42—C370.2 (5)
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds