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The asymmetric unit of the crystal structure of the title compound, C25H18N2·0.5H2O, contains two independent dipyridylspiro(cyclo­propane­fluorene) (CPF) mol­ecules and one solvent water mol­ecule. The two CPF mol­ecules show significantly different dihedral angles between the pyridine rings and fluorene plane. The water mol­ecule links with the CPF mol­ecules via O—H...N hydrogen bonding to form a one-dimensional supra­molecular chain.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806021842/xu2052sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806021842/xu2052Isup2.hkl
Contains datablock I

CCDC reference: 613863

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.040
  • wR factor = 0.072
  • Data-to-parameter ratio = 16.7

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for N32 - C53 .. 7.65 su
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 PLAT230_ALERT_2_C Hirshfeld Test Diff for C43 - C44 .. 5.37 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C46 - C47 .. 5.92 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C11 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 H2 O
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C25 H19 N2 O0.5 Atom count from _chemical_formula_moiety:C25 H20 N2 O1
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: CrystalStructure; software used to prepare material for publication: CrystalStructure.

2',7'-Di-4-pyridylspiro[cyclopropane-1,9'-fluorene] hemihydrate top
Crystal data top
C25H18N2·H2OF(000) = 1496
Mr = 355.44Dx = 1.283 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71075 Å
Hall symbol: -P 2ybcCell parameters from 23571 reflections
a = 14.883 (3) Åθ = 3.0–27.5°
b = 22.675 (5) ŵ = 0.08 mm1
c = 11.334 (2) ÅT = 296 K
β = 105.817 (9)°Block, yellow
V = 3680.1 (13) Å30.32 × 0.28 × 0.17 mm
Z = 8
Data collection top
Rigaku R-AXIS RAPID
diffractometer
Rint = 0.041
Detector resolution: 10 pixels mm-1θmax = 27.5°
ω scansh = 1919
34544 measured reflectionsk = 2929
8316 independent reflectionsl = 1414
4200 reflections with F2 > 2σ(F2)
Refinement top
Refinement on F2 w = 1/[σ(Fo2)]/(4Fo2)
R[F2 > 2σ(F2)] = 0.040(Δ/σ)max < 0.001
wR(F2) = 0.072Δρmax = 0.33 e Å3
S = 1.01Δρmin = 0.29 e Å3
8316 reflectionsExtinction correction: not measured
497 parametersExtinction coefficient: not measured
H-atom parameters constrained
Special details top

Experimental. 1H NMR (500 MHz, δ in p.p.m., CDCl3): 1.86 (s, 4H), 7.31 (d, J = 1.0 Hz, 2H), 7.55 (dd, J1 = 1.5 Hz, J2 = 4.5 Hz, 4H), 7.65 (dd, J1 = 1.5 Hz, J2 = 8.0 Hz, 2H), 7.95 (d, J = 8.0 Hz, 2H), 8.67 (dd, J1 = 1.5 Hz, J2 = 4.5 Hz, 4H) p.p.m.; 13C NMR (125 MHz, δ in p.p.m., CDCl3): 19.09, 30.07, 117.50, 121.15, 121.88, 125.59, 137.53, 140.26, 148.76, 149.76, 150.49 p.p.m.; HRMS (MALDI-TOF): Calcd for C25H18N2: 346.2, found: 346.2(M+).

Refinement. Refinement using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (gt) are based on F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O60.33015 (8)0.49929 (5)0.95868 (10)0.0731 (4)
N110.16589 (10)0.53648 (6)0.89262 (12)0.0707 (5)
N120.56745 (9)0.89276 (6)0.46406 (11)0.0573 (4)
N310.00484 (12)0.38626 (8)0.66003 (18)0.0901 (6)
N320.79506 (12)0.74747 (6)0.36696 (17)0.0831 (6)
C10.14077 (10)0.68774 (6)0.70295 (12)0.0406 (4)
C20.22586 (10)0.65765 (6)0.74020 (12)0.0401 (4)
C30.29590 (10)0.69115 (6)0.69944 (12)0.0402 (4)
C40.39010 (10)0.68080 (6)0.71395 (12)0.0455 (4)
C50.44041 (10)0.72017 (6)0.66476 (12)0.0466 (4)
C60.39914 (10)0.77026 (6)0.60129 (12)0.0428 (4)
C70.30408 (10)0.78042 (6)0.58677 (12)0.0462 (4)
C80.25312 (10)0.74126 (6)0.63610 (12)0.0427 (4)
C90.15263 (10)0.74116 (6)0.63298 (12)0.0457 (4)
C100.07849 (11)0.76099 (8)0.52138 (16)0.0704 (6)
C110.09773 (12)0.79697 (8)0.63327 (18)0.0741 (6)
C120.06232 (10)0.66557 (6)0.73103 (12)0.0445 (4)
C130.06868 (10)0.61293 (6)0.79601 (12)0.0430 (4)
C140.15400 (10)0.58354 (6)0.83188 (12)0.0480 (4)
C150.23251 (10)0.60513 (6)0.80434 (12)0.0465 (4)
C160.01395 (10)0.58740 (6)0.82705 (12)0.0457 (4)
C170.08213 (11)0.62163 (6)0.85540 (12)0.0544 (5)
C180.15515 (11)0.59426 (9)0.88731 (14)0.0641 (6)
C190.10055 (12)0.50404 (8)0.86377 (16)0.0698 (6)
C200.02548 (11)0.52703 (6)0.83051 (13)0.0601 (5)
C210.45564 (10)0.81235 (6)0.55137 (12)0.0425 (4)
C220.53338 (10)0.79429 (6)0.51431 (12)0.0506 (5)
C230.58614 (11)0.83521 (8)0.47352 (13)0.0572 (5)
C240.49156 (11)0.90944 (6)0.49676 (12)0.0535 (5)
C250.43515 (10)0.87193 (6)0.54029 (12)0.0464 (4)
C310.33735 (11)0.54373 (6)0.53883 (12)0.0470 (4)
C320.42147 (11)0.52958 (6)0.62515 (12)0.0468 (4)
C330.49728 (11)0.56238 (6)0.59639 (12)0.0467 (4)
C340.59179 (11)0.56352 (6)0.65283 (13)0.0544 (5)
C350.64846 (11)0.59915 (6)0.60540 (13)0.0544 (5)
C360.61243 (11)0.63380 (6)0.50189 (12)0.0455 (4)
C370.51689 (11)0.63224 (6)0.44458 (12)0.0476 (4)
C380.45929 (10)0.59694 (6)0.49200 (12)0.0447 (4)
C390.35681 (11)0.58736 (6)0.45057 (12)0.0493 (4)
C400.30401 (12)0.58672 (8)0.31593 (13)0.0674 (6)
C410.28905 (12)0.63574 (8)0.39395 (13)0.0646 (5)
C420.25450 (11)0.51758 (6)0.54432 (12)0.0535 (5)
C430.25514 (12)0.47658 (6)0.63721 (13)0.0517 (5)
C440.33958 (12)0.46396 (6)0.72310 (14)0.0579 (5)
C450.42256 (11)0.48970 (6)0.71780 (13)0.0549 (5)
C460.16860 (12)0.44605 (6)0.64447 (14)0.0567 (5)
C470.09223 (13)0.43926 (8)0.54490 (17)0.0762 (6)
C480.01291 (13)0.41008 (9)0.55651 (19)0.0893 (8)
C490.07856 (16)0.39290 (9)0.7554 (2)0.0867 (8)
C500.15944 (12)0.42175 (8)0.75340 (17)0.0727 (6)
C510.67614 (11)0.67218 (6)0.45574 (13)0.0485 (4)
C520.75715 (11)0.69574 (8)0.53229 (14)0.0609 (5)
C530.81229 (12)0.73277 (8)0.4843 (2)0.0767 (7)
C540.71784 (14)0.72422 (9)0.29466 (18)0.0822 (7)
C550.65745 (12)0.68761 (6)0.33334 (14)0.0648 (5)
H40.41840.64740.75560.054*
H50.50380.71360.67510.056*
H70.27480.81310.54340.056*
H1020.02050.73910.49440.083*
H1010.09650.77530.45050.083*
H1110.12810.83500.63620.089*
H1120.05210.79880.68010.089*
H120.00590.68580.70660.053*
H140.15760.54840.87510.057*
H150.28900.58500.82830.055*
H170.07840.66250.85280.065*
H180.20020.61790.90660.078*
H190.10660.46330.86590.082*
H200.01810.50230.81070.073*
H220.54930.75450.51840.062*
H230.63740.82190.44900.070*
H240.47570.94920.48820.065*
H250.38380.88630.56300.056*
H340.61670.54050.72190.064*
H350.71230.60040.64300.065*
H370.49230.65520.37530.056*
H4020.25550.55760.28550.079*
H4010.33720.59380.25460.079*
H4110.31170.67500.38340.076*
H4120.23000.63870.41430.076*
H420.19870.52750.48740.064*
H440.33950.43740.78560.072*
H450.47850.48040.77510.066*
H470.09400.45450.46930.094*
H480.03810.40680.48790.107*
H490.07550.37680.82970.104*
H500.20860.42560.82400.091*
H520.77370.68650.61530.073*
H530.86560.74870.53770.092*
H540.70410.73290.21150.099*
H550.60430.67280.27760.079*
H6010.28210.50230.92900.088*
H6020.35810.53230.95200.088*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O60.0693 (8)0.0582 (7)0.1052 (9)0.0066 (6)0.0467 (7)0.0166 (6)
N110.0486 (9)0.0784 (11)0.0861 (10)0.0093 (8)0.0203 (8)0.0140 (9)
N120.0575 (9)0.0564 (9)0.0631 (8)0.0120 (7)0.0252 (7)0.0056 (7)
N310.0979 (14)0.0895 (13)0.0970 (13)0.0379 (11)0.0507 (12)0.0217 (11)
N320.0703 (12)0.0824 (12)0.1011 (13)0.0189 (9)0.0313 (10)0.0088 (10)
C10.0415 (9)0.0421 (9)0.0385 (7)0.0022 (7)0.0115 (7)0.0008 (7)
C20.0410 (9)0.0401 (9)0.0402 (8)0.0016 (7)0.0127 (7)0.0007 (7)
C30.0395 (9)0.0402 (9)0.0419 (8)0.0015 (7)0.0128 (7)0.0006 (7)
C40.0443 (9)0.0435 (9)0.0486 (8)0.0056 (7)0.0123 (7)0.0077 (7)
C50.0389 (9)0.0504 (10)0.0530 (9)0.0034 (7)0.0165 (7)0.0033 (8)
C60.0445 (9)0.0415 (9)0.0454 (8)0.0006 (7)0.0173 (7)0.0000 (7)
C70.0481 (9)0.0415 (9)0.0515 (8)0.0051 (7)0.0179 (7)0.0065 (7)
C80.0435 (9)0.0408 (9)0.0466 (8)0.0019 (7)0.0169 (7)0.0021 (7)
C90.0409 (9)0.0436 (9)0.0551 (9)0.0072 (7)0.0174 (7)0.0101 (7)
C100.0449 (11)0.0867 (14)0.0758 (12)0.0082 (10)0.0102 (9)0.0356 (11)
C110.0617 (12)0.0512 (11)0.1192 (16)0.0172 (9)0.0415 (11)0.0188 (11)
C120.0394 (9)0.0476 (9)0.0473 (8)0.0045 (7)0.0133 (7)0.0026 (7)
C130.0433 (9)0.0442 (9)0.0415 (8)0.0016 (7)0.0117 (7)0.0004 (7)
C140.0493 (10)0.0423 (9)0.0520 (9)0.0004 (7)0.0131 (7)0.0091 (7)
C150.0403 (9)0.0458 (9)0.0532 (9)0.0053 (7)0.0124 (7)0.0058 (7)
C160.0441 (9)0.0494 (10)0.0431 (8)0.0026 (7)0.0110 (7)0.0030 (7)
C170.0493 (10)0.0570 (11)0.0591 (9)0.0055 (8)0.0188 (8)0.0004 (8)
C180.0494 (11)0.0745 (13)0.0725 (11)0.0007 (10)0.0236 (9)0.0006 (10)
C190.0530 (11)0.0602 (12)0.0924 (13)0.0118 (9)0.0134 (10)0.0125 (10)
C200.0498 (10)0.0535 (11)0.0795 (11)0.0042 (8)0.0216 (9)0.0042 (9)
C210.0437 (9)0.0430 (9)0.0424 (8)0.0012 (7)0.0145 (7)0.0028 (7)
C220.0516 (10)0.0446 (9)0.0597 (9)0.0009 (8)0.0220 (8)0.0016 (7)
C230.0492 (10)0.0635 (12)0.0654 (10)0.0042 (9)0.0263 (8)0.0041 (9)
C240.0640 (11)0.0415 (9)0.0574 (9)0.0092 (8)0.0205 (9)0.0056 (7)
C250.0509 (10)0.0443 (9)0.0469 (8)0.0022 (7)0.0183 (7)0.0051 (7)
C310.0531 (10)0.0463 (9)0.0439 (8)0.0025 (8)0.0170 (8)0.0024 (7)
C320.0541 (10)0.0447 (9)0.0448 (8)0.0013 (8)0.0187 (8)0.0009 (7)
C330.0521 (10)0.0458 (9)0.0435 (8)0.0026 (8)0.0155 (8)0.0019 (7)
C340.0516 (10)0.0621 (11)0.0478 (9)0.0075 (9)0.0105 (8)0.0083 (8)
C350.0452 (10)0.0630 (11)0.0542 (9)0.0023 (8)0.0123 (8)0.0022 (8)
C360.0458 (10)0.0459 (9)0.0460 (8)0.0011 (7)0.0147 (7)0.0028 (7)
C370.0513 (10)0.0496 (10)0.0423 (8)0.0006 (8)0.0135 (8)0.0012 (7)
C380.0476 (9)0.0466 (9)0.0409 (8)0.0012 (7)0.0139 (7)0.0043 (7)
C390.0505 (10)0.0532 (10)0.0436 (8)0.0043 (8)0.0119 (7)0.0033 (7)
C400.0669 (12)0.0855 (14)0.0451 (9)0.0171 (10)0.0074 (8)0.0019 (9)
C410.0554 (11)0.0682 (12)0.0659 (11)0.0014 (9)0.0093 (9)0.0136 (9)
C420.0544 (11)0.0557 (11)0.0518 (9)0.0046 (8)0.0168 (8)0.0033 (8)
C430.0602 (11)0.0488 (10)0.0515 (9)0.0049 (8)0.0245 (9)0.0057 (8)
C440.0734 (12)0.0526 (10)0.0542 (10)0.0026 (9)0.0284 (9)0.0043 (8)
C450.0593 (11)0.0561 (11)0.0506 (9)0.0052 (8)0.0171 (9)0.0072 (8)
C460.0651 (12)0.0500 (10)0.0621 (10)0.0070 (9)0.0296 (9)0.0095 (9)
C470.0801 (14)0.0862 (14)0.0705 (12)0.0271 (11)0.0347 (11)0.0141 (11)
C480.0875 (16)0.0994 (16)0.0885 (15)0.0354 (13)0.0367 (13)0.0299 (13)
C490.0991 (17)0.0826 (15)0.0926 (16)0.0237 (13)0.0502 (14)0.0005 (13)
C500.0788 (14)0.0715 (13)0.0762 (12)0.0163 (10)0.0355 (11)0.0014 (10)
C510.0476 (10)0.0436 (9)0.0568 (9)0.0024 (8)0.0187 (8)0.0032 (8)
C520.0476 (10)0.0674 (12)0.0676 (11)0.0011 (9)0.0155 (9)0.0027 (9)
C530.0483 (12)0.0740 (14)0.1075 (16)0.0114 (10)0.0211 (11)0.0053 (12)
C540.0869 (16)0.0854 (15)0.0797 (13)0.0229 (12)0.0320 (12)0.0102 (11)
C550.0661 (12)0.0673 (12)0.0624 (11)0.0158 (9)0.0197 (10)0.0023 (9)
Geometric parameters (Å, º) top
N11—C181.323 (2)C40—C411.475 (2)
N11—C191.329 (2)C42—C431.403 (2)
N12—C231.332 (2)C43—C441.394 (2)
N12—C241.336 (2)C43—C461.484 (2)
N31—C481.327 (3)C44—C451.382 (2)
N31—C491.323 (2)C46—C471.375 (2)
N32—C531.327 (2)C46—C501.392 (2)
N32—C541.325 (2)C47—C481.390 (3)
C1—C21.3986 (19)C49—C501.376 (3)
C1—C91.484 (2)C51—C521.386 (2)
C1—C121.386 (2)C51—C551.384 (2)
C2—C31.463 (2)C52—C531.385 (2)
C2—C151.3846 (19)C54—C551.380 (2)
C3—C41.386 (2)O6—H6010.872
C3—C81.4009 (18)O6—H6020.849
C4—C51.377 (2)C4—H40.930
C5—C61.3942 (18)C5—H50.930
C6—C71.398 (2)C7—H70.930
C6—C211.482 (2)C10—H1020.970
C7—C81.381 (2)C10—H1010.970
C8—C91.486 (2)C11—H1110.970
C9—C101.5030 (19)C11—H1120.970
C9—C111.507 (2)C12—H120.930
C10—C111.469 (2)C14—H140.930
C12—C131.392 (2)C15—H150.930
C13—C141.393 (2)C17—H170.930
C13—C161.486 (2)C18—H180.930
C14—C151.379 (2)C19—H190.930
C16—C171.383 (2)C20—H200.930
C16—C201.381 (2)C22—H220.930
C17—C181.383 (2)C23—H230.930
C19—C201.375 (2)C24—H240.930
C21—C221.396 (2)C25—H250.930
C21—C251.383 (2)C34—H340.930
C22—C231.374 (2)C35—H350.930
C24—C251.377 (2)C37—H370.930
C31—C321.4000 (19)C40—H4020.970
C31—C391.490 (2)C40—H4010.970
C31—C421.385 (2)C41—H4110.970
C32—C331.460 (2)C41—H4120.970
C32—C451.383 (2)C42—H420.930
C33—C341.378 (2)C44—H440.930
C33—C381.403 (2)C45—H450.930
C34—C351.378 (2)C47—H470.930
C35—C361.392 (2)C48—H480.930
C36—C371.393 (2)C49—H490.930
C36—C511.483 (2)C50—H500.930
C37—C381.384 (2)C52—H520.930
C38—C391.484 (2)C53—H530.930
C39—C401.5142 (19)C54—H540.930
C39—C411.510 (2)C55—H550.930
C18—N11—C19115.54 (16)N31—C49—C50125.1 (2)
C23—N12—C24115.39 (14)C46—C50—C49120.05 (16)
C48—N31—C49114.96 (19)C36—C51—C52122.40 (14)
C53—N32—C54114.71 (18)C36—C51—C55121.93 (13)
C2—C1—C9109.24 (13)C52—C51—C55115.66 (15)
C2—C1—C12120.27 (12)C51—C52—C53119.70 (15)
C9—C1—C12130.47 (12)N32—C53—C52124.94 (15)
C1—C2—C3108.42 (11)N32—C54—C55124.96 (18)
C1—C2—C15120.49 (14)C51—C55—C54120.03 (14)
C3—C2—C15131.10 (13)H601—O6—H602109.3
C2—C3—C4131.25 (12)C3—C4—H4120.1
C2—C3—C8108.64 (12)C5—C4—H4120.8
C4—C3—C8120.12 (13)C4—C5—H5119.4
C3—C4—C5119.09 (12)C6—C5—H5118.9
C4—C5—C6121.69 (13)C6—C7—H7120.5
C5—C6—C7118.97 (13)C8—C7—H7119.8
C5—C6—C21120.36 (13)C9—C10—H102119.9
C7—C6—C21120.67 (11)C9—C10—H101119.5
C6—C7—C8119.75 (12)C11—C10—H102120.2
C3—C8—C7120.39 (13)C11—C10—H101119.8
C3—C8—C9108.95 (12)H102—C10—H101109.5
C7—C8—C9130.65 (12)C9—C11—H111119.9
C1—C9—C8104.71 (11)C9—C11—H112119.9
C1—C9—C10121.79 (12)C10—C11—H111120.1
C1—C9—C11122.72 (15)C10—C11—H112119.7
C8—C9—C10121.52 (14)H111—C11—H112109.5
C8—C9—C11122.78 (12)C1—C12—H12120.1
C10—C9—C1158.43 (11)C13—C12—H12120.4
C9—C10—C1160.92 (10)C13—C14—H14118.8
C9—C11—C1060.65 (11)C15—C14—H14119.5
C1—C12—C13119.51 (12)C2—C15—H15120.3
C12—C13—C14119.32 (14)C14—C15—H15120.9
C12—C13—C16121.20 (13)C16—C17—H17119.9
C14—C13—C16119.48 (13)C18—C17—H17120.9
C13—C14—C15121.70 (14)N11—C18—H18117.1
C2—C15—C14118.72 (13)C17—C18—H18118.1
C13—C16—C17122.92 (14)N11—C19—H19117.5
C13—C16—C20120.67 (14)C20—C19—H19118.4
C17—C16—C20116.41 (15)C16—C20—H20119.3
C16—C17—C18119.19 (15)C19—C20—H20120.7
N11—C18—C17124.73 (17)C21—C22—H22119.3
N11—C19—C20124.13 (16)C23—C22—H22120.7
C16—C20—C19119.99 (15)N12—C23—H23117.6
C6—C21—C22121.94 (12)C22—C23—H23118.2
C6—C21—C25121.97 (14)N12—C24—H24117.1
C22—C21—C25116.08 (14)C25—C24—H24118.3
C21—C22—C23119.98 (14)C21—C25—H25119.7
N12—C23—C22124.22 (16)C24—C25—H25120.7
N12—C24—C25124.65 (14)C33—C34—H34120.2
C21—C25—C24119.66 (14)C35—C34—H34120.8
C32—C31—C39108.71 (14)C34—C35—H35119.8
C32—C31—C42120.54 (14)C36—C35—H35118.7
C39—C31—C42130.74 (12)C36—C37—H37119.8
C31—C32—C33108.99 (13)C38—C37—H37120.5
C31—C32—C45120.25 (15)C39—C40—H402119.8
C33—C32—C45130.75 (13)C39—C40—H401119.7
C32—C33—C34131.23 (13)C41—C40—H402120.5
C32—C33—C38108.32 (12)C41—C40—H401119.7
C34—C33—C38120.45 (15)H402—C40—H401109.5
C33—C34—C35119.06 (13)C39—C41—H411120.3
C34—C35—C36121.55 (14)C39—C41—H412119.5
C35—C36—C37119.22 (15)C40—C41—H411120.2
C35—C36—C51119.46 (13)C40—C41—H412119.4
C37—C36—C51121.31 (13)H411—C41—H412109.5
C36—C37—C38119.67 (13)C31—C42—H42120.2
C33—C38—C37120.03 (13)C43—C42—H42120.2
C33—C38—C39109.16 (13)C43—C44—H44118.5
C37—C38—C39130.81 (12)C45—C44—H44119.5
C31—C39—C38104.81 (11)C32—C45—H45120.1
C31—C39—C40121.85 (13)C44—C45—H45121.0
C31—C39—C41122.55 (15)C46—C47—H47119.4
C38—C39—C40121.77 (14)C48—C47—H47120.1
C38—C39—C41122.54 (14)N31—C48—H48117.1
C40—C39—C4158.37 (10)C47—C48—H48118.7
C39—C40—C4160.67 (10)N31—C49—H49117.5
C39—C41—C4060.97 (10)C50—C49—H49117.4
C31—C42—C43119.57 (13)C46—C50—H50118.8
C42—C43—C44118.74 (16)C49—C50—H50121.1
C42—C43—C46121.49 (13)C51—C52—H52119.4
C44—C43—C46119.77 (14)C53—C52—H52120.9
C43—C44—C45121.96 (15)N32—C53—H53116.9
C32—C45—C44118.92 (13)C52—C53—H53118.1
C43—C46—C47122.86 (16)N32—C54—H54117.1
C43—C46—C50122.01 (13)C55—C54—H54117.9
C47—C46—C50115.14 (17)C51—C55—H55119.4
C46—C47—C48120.59 (18)C54—C55—H55120.6
N31—C48—C47124.15 (17)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O6—H601···N110.872.042.872 (2)160
O6—H602···N12i0.852.052.8928 (17)170
Symmetry code: (i) x1, y+3/2, z+1/2.
 

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