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The structure of the title compound, C32H23BrN2O3·H2O, is stabilized by intramolecular C—H...O interactions, and the molecular packing is stabilized by intermolecular C—H...O and N—H...N hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804005422/bt6419sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804005422/bt6419Isup2.hkl
Contains datablock I

CCDC reference: 238797

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.006 Å
  • H-atom completeness 93%
  • R factor = 0.059
  • wR factor = 0.174
  • Data-to-parameter ratio = 16.6

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O38
Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.94 PLAT430_ALERT_2_B Short Inter D...A Contact O35 .. O38 .. 2.75 Ang.
Alert level C ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field. Absorption correction given as multi-scan WEIGH01_ALERT_1_C Extra text has been found in the _refine_ls_weighting_scheme field. This should be in the _refine_ls_weighting_details field. Weighting scheme given as calc w = 1/[\s^2^(Fo^2^)+(0.0878P)^2^+0.2892 Weighting scheme identified as calc PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.98 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.66 Ratio PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C33 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C18 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C32 H23 Br N2 O3
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C32 H25 Br1 N2 O4 Atom count from the _atom_site data: C32 H23 Br1 N2 O4 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C32 H25 Br N2 O4 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 128.00 128.00 0.00 H 100.00 92.00 8.00 Br 4.00 4.00 0.00 N 8.00 8.00 0.00 O 16.00 16.00 0.00
1 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 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, 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: ZORTEP (Zsolnai, 1997) and PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97 and PARST (Nardelli, 1995).

2'-(4-Bromobenzoyl)acenaphthene-1-spiro-3'-pyrrolizidine-1'-spiro-3''- indole-2,2''(1H,3''H)-dione monohydrate top
Crystal data top
C32H23BrN2O3·H2OF(000) = 1184
Mr = 581.45Dx = 1.457 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 9.4878 (8) ÅCell parameters from 2395 reflections
b = 22.4857 (18) Åθ = 2.4–20.5°
c = 12.6805 (10) ŵ = 1.59 mm1
β = 101.500 (2)°T = 293 K
V = 2650.9 (4) Å3Block, colourless
Z = 40.21 × 0.20 × 0.20 mm
Data collection top
CCD Area Detector
diffractometer
5843 independent reflections
Radiation source: fine-focus sealed tube3094 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.042
ω scansθmax = 28.0°, θmin = 1.8°
Absorption correction: multi-scanh = 1210
Tmin = 0.731, Tmax = 0.741k = 2829
15993 measured reflectionsl = 1616
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)] = 0.059Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.174H-atom parameters constrained
S = 0.99Calculated w = 1/[σ2(Fo2) + (0.0878P)2 + 0.2892P]
where P = (Fo2 + 2Fc2)/3
5843 reflections(Δ/σ)max < 0.001
352 parametersΔρmax = 0.75 e Å3
0 restraintsΔρmin = 0.48 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*/Ueq
Br10.00559 (6)0.02823 (2)0.78181 (4)0.1023 (3)
N10.4054 (3)0.22613 (11)0.2159 (2)0.0412 (6)
C20.3809 (4)0.16132 (13)0.2121 (2)0.0419 (8)
C30.2892 (4)0.14477 (12)0.3231 (2)0.0382 (7)
H30.18850.14710.31550.046*
C40.3107 (3)0.19506 (13)0.4030 (2)0.0366 (7)
C50.4150 (4)0.23921 (13)0.3273 (2)0.0424 (8)
H50.51380.23170.33600.051*
C60.1661 (4)0.22352 (13)0.4547 (2)0.0419 (8)
N70.1626 (3)0.22977 (12)0.5610 (2)0.0475 (7)
H70.09490.24760.60490.057*
C80.2819 (4)0.20395 (14)0.5911 (3)0.0442 (8)
C90.3162 (5)0.20091 (18)0.6910 (3)0.0616 (10)
H90.25680.21790.75070.074*
C100.4410 (5)0.17208 (19)0.7005 (3)0.0723 (12)
H100.46610.16960.76770.087*
C110.5296 (5)0.14693 (18)0.6126 (3)0.0686 (12)
H110.61160.12650.62140.082*
C120.4971 (4)0.15190 (15)0.5109 (3)0.0537 (9)
H120.55890.13640.45100.064*
C130.3718 (4)0.18014 (13)0.5004 (2)0.0414 (8)
C140.3136 (4)0.08113 (14)0.3550 (3)0.0451 (8)
C150.2332 (4)0.05670 (13)0.4593 (3)0.0425 (8)
C160.2977 (4)0.01047 (16)0.5053 (3)0.0570 (10)
H160.38600.00430.46970.068*
C170.2335 (5)0.01375 (17)0.6021 (3)0.0665 (11)
H170.27930.04330.63420.080*
C180.0990 (5)0.00671 (17)0.6511 (3)0.0595 (10)
C190.0294 (5)0.05037 (15)0.6046 (3)0.0608 (10)
H190.06300.06230.63670.073*
C200.0992 (4)0.07602 (14)0.5097 (3)0.0526 (9)
H200.05510.10680.47930.063*
C210.3179 (4)0.14072 (14)0.1160 (2)0.0492 (9)
C220.1832 (5)0.14545 (17)0.0945 (3)0.0619 (11)
H220.11030.16510.14160.074*
C230.1576 (6)0.1196 (2)0.0011 (3)0.0805 (14)
H230.06610.12290.01650.097*
C240.2589 (8)0.0906 (2)0.0709 (4)0.0903 (17)
H240.23610.07430.13280.108*
C250.4003 (6)0.08443 (16)0.0517 (3)0.0726 (14)
C260.5188 (8)0.05470 (19)0.1127 (4)0.096 (2)
H260.50940.03720.17730.116*
C270.6464 (8)0.05056 (19)0.0808 (4)0.097 (2)
H270.72210.03080.12470.117*
C280.6685 (6)0.07556 (17)0.0178 (4)0.0825 (15)
H280.75590.07190.03980.099*
C290.5539 (5)0.10552 (14)0.0790 (3)0.0577 (10)
C300.4245 (5)0.11023 (14)0.0449 (3)0.0550 (10)
C310.5351 (4)0.13413 (15)0.1853 (3)0.0513 (9)
C320.2930 (4)0.26575 (15)0.1902 (3)0.0526 (9)
H32A0.19760.25010.21860.063*
H32B0.30420.27140.11320.063*
C330.3188 (6)0.32291 (17)0.2456 (4)0.0767 (13)
H33A0.22890.34400.26980.092*
H33B0.38380.34850.19680.092*
C340.3848 (4)0.30556 (14)0.3408 (3)0.0541 (9)
H34A0.31840.31350.40800.065*
H34B0.47300.32750.34000.065*
O350.0705 (3)0.23839 (11)0.40883 (19)0.0565 (6)
O360.3989 (3)0.04994 (11)0.2957 (2)0.0709 (8)
O370.6244 (3)0.14059 (13)0.2410 (2)0.0754 (8)
O380.8667 (10)0.1615 (4)0.6388 (10)0.320 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Br10.0989 (5)0.1098 (5)0.0820 (4)0.0040 (3)0.0206 (3)0.0411 (3)
N10.0418 (17)0.0399 (14)0.0392 (14)0.0002 (13)0.0013 (12)0.0015 (11)
C20.044 (2)0.0409 (17)0.0377 (17)0.0015 (15)0.0003 (15)0.0032 (13)
C30.041 (2)0.0387 (16)0.0335 (15)0.0040 (14)0.0034 (14)0.0010 (12)
C40.037 (2)0.0363 (15)0.0353 (16)0.0042 (14)0.0052 (14)0.0036 (12)
C50.042 (2)0.0438 (18)0.0396 (17)0.0046 (15)0.0045 (15)0.0014 (13)
C60.041 (2)0.0408 (17)0.0412 (18)0.0004 (16)0.0010 (16)0.0003 (14)
N70.0471 (19)0.0556 (17)0.0358 (14)0.0084 (14)0.0011 (13)0.0083 (12)
C80.047 (2)0.0460 (18)0.0384 (18)0.0057 (16)0.0046 (16)0.0009 (14)
C90.060 (3)0.087 (3)0.0363 (19)0.009 (2)0.0055 (19)0.0021 (18)
C100.084 (3)0.092 (3)0.046 (2)0.017 (3)0.025 (2)0.018 (2)
C110.072 (3)0.072 (3)0.071 (3)0.002 (2)0.035 (3)0.011 (2)
C120.048 (2)0.056 (2)0.058 (2)0.0036 (18)0.0128 (19)0.0053 (17)
C130.045 (2)0.0384 (16)0.0408 (18)0.0020 (15)0.0086 (16)0.0005 (13)
C140.053 (2)0.0429 (18)0.0371 (17)0.0004 (16)0.0045 (16)0.0046 (14)
C150.045 (2)0.0365 (17)0.0439 (18)0.0006 (16)0.0051 (16)0.0021 (14)
C160.045 (2)0.059 (2)0.063 (2)0.0036 (18)0.0028 (19)0.0098 (18)
C170.060 (3)0.064 (2)0.073 (3)0.001 (2)0.009 (2)0.027 (2)
C180.063 (3)0.054 (2)0.055 (2)0.007 (2)0.004 (2)0.0096 (17)
C190.057 (3)0.0401 (19)0.074 (3)0.0010 (18)0.016 (2)0.0001 (18)
C200.052 (3)0.0356 (17)0.066 (2)0.0023 (17)0.0019 (19)0.0043 (15)
C210.067 (3)0.0439 (18)0.0326 (17)0.0073 (17)0.0007 (17)0.0011 (13)
C220.071 (3)0.072 (3)0.045 (2)0.014 (2)0.018 (2)0.0092 (17)
C230.104 (4)0.088 (3)0.056 (3)0.023 (3)0.031 (3)0.011 (2)
C240.162 (6)0.067 (3)0.049 (3)0.035 (3)0.038 (3)0.006 (2)
C250.136 (5)0.039 (2)0.033 (2)0.011 (2)0.005 (2)0.0021 (15)
C260.183 (7)0.044 (2)0.046 (2)0.002 (3)0.015 (3)0.0060 (18)
C270.151 (6)0.046 (2)0.064 (3)0.023 (3)0.051 (3)0.001 (2)
C280.104 (4)0.051 (2)0.071 (3)0.019 (2)0.034 (3)0.007 (2)
C290.073 (3)0.0362 (18)0.051 (2)0.0033 (19)0.018 (2)0.0018 (15)
C300.084 (3)0.0382 (18)0.0360 (18)0.0056 (19)0.0035 (19)0.0009 (14)
C310.051 (3)0.0462 (19)0.051 (2)0.0002 (17)0.0044 (18)0.0017 (16)
C320.064 (3)0.051 (2)0.0416 (18)0.0069 (18)0.0067 (17)0.0054 (15)
C330.102 (4)0.049 (2)0.083 (3)0.003 (2)0.031 (3)0.001 (2)
C340.059 (3)0.0437 (19)0.056 (2)0.0079 (18)0.0031 (19)0.0042 (16)
O350.0467 (16)0.0707 (16)0.0521 (14)0.0140 (13)0.0096 (13)0.0016 (12)
O360.096 (2)0.0499 (14)0.0532 (15)0.0234 (15)0.0167 (15)0.0013 (12)
O370.0535 (19)0.087 (2)0.083 (2)0.0174 (15)0.0070 (17)0.0128 (16)
O380.290 (10)0.224 (8)0.496 (15)0.073 (7)0.197 (10)0.091 (9)
Geometric parameters (Å, º) top
Br1—C181.888 (4)C16—H160.9300
N1—C51.462 (4)C17—C181.382 (6)
N1—C321.475 (4)C17—H170.9300
N1—C21.478 (4)C18—C191.379 (5)
C2—C211.533 (5)C19—C201.379 (5)
C2—C31.545 (4)C19—H190.9300
C2—C311.559 (5)C20—H200.9300
C3—C141.518 (4)C21—C221.363 (5)
C3—C41.559 (4)C21—C301.393 (5)
C3—H30.9800C22—C231.409 (6)
C4—C131.504 (4)C22—H220.9300
C4—C61.537 (4)C23—C241.339 (7)
C4—C51.584 (4)C23—H230.9300
C5—C341.522 (4)C24—C251.417 (7)
C5—H50.9800C24—H240.9300
C6—O351.218 (4)C25—C261.401 (7)
C6—N71.350 (4)C25—C301.415 (5)
N7—C81.391 (4)C26—C271.354 (7)
N7—H70.8600C26—H260.9300
C8—C91.372 (5)C27—C281.424 (7)
C8—C131.395 (4)C27—H270.9300
C9—C101.377 (6)C28—C291.379 (5)
C9—H90.9300C28—H280.9300
C10—C111.377 (6)C29—C301.385 (6)
C10—H100.9300C29—C311.472 (5)
C11—C121.388 (5)C31—O371.215 (4)
C11—H110.9300C32—C331.508 (5)
C12—C131.378 (5)C32—H32A0.9700
C12—H120.9300C32—H32B0.9700
C14—O361.212 (4)C33—C341.517 (5)
C14—C151.493 (4)C33—H33A0.9700
C15—C201.375 (5)C33—H33B0.9700
C15—C161.392 (5)C34—H34A0.9700
C16—C171.370 (5)C34—H34B0.9700
C5—N1—C32106.2 (2)C18—C17—H17120.8
C5—N1—C2105.7 (2)C19—C18—C17121.5 (3)
C32—N1—C2117.6 (3)C19—C18—Br1119.4 (3)
N1—C2—C21114.4 (2)C17—C18—Br1119.1 (3)
N1—C2—C3105.8 (2)C18—C19—C20118.9 (4)
C21—C2—C3114.4 (3)C18—C19—H19120.6
N1—C2—C31104.3 (3)C20—C19—H19120.6
C21—C2—C31101.9 (3)C15—C20—C19120.8 (3)
C3—C2—C31116.0 (3)C15—C20—H20119.6
C14—C3—C2112.5 (3)C19—C20—H20119.6
C14—C3—C4117.6 (2)C22—C21—C30119.9 (3)
C2—C3—C4107.1 (2)C22—C21—C2131.7 (3)
C14—C3—H3106.3C30—C21—C2108.4 (3)
C2—C3—H3106.3C21—C22—C23118.0 (4)
C4—C3—H3106.3C21—C22—H22121.0
C13—C4—C6101.5 (2)C23—C22—H22121.0
C13—C4—C3119.6 (2)C24—C23—C22123.1 (5)
C6—C4—C3111.0 (3)C24—C23—H23118.4
C13—C4—C5110.0 (3)C22—C23—H23118.4
C6—C4—C5113.2 (2)C23—C24—C25120.8 (4)
C3—C4—C5102.0 (2)C23—C24—H24119.6
N1—C5—C34105.0 (3)C25—C24—H24119.6
N1—C5—C4107.9 (2)C26—C25—C30115.0 (5)
C34—C5—C4117.7 (3)C26—C25—C24129.4 (5)
N1—C5—H5108.6C30—C25—C24115.6 (4)
C34—C5—H5108.6C27—C26—C25122.4 (5)
C4—C5—H5108.6C27—C26—H26118.8
O35—C6—N7125.2 (3)C25—C26—H26118.8
O35—C6—C4126.7 (3)C26—C27—C28122.1 (5)
N7—C6—C4108.1 (3)C26—C27—H27118.9
C6—N7—C8111.8 (3)C28—C27—H27118.9
C6—N7—H7124.1C29—C28—C27116.7 (5)
C8—N7—H7124.1C29—C28—H28121.7
C9—C8—N7129.0 (3)C27—C28—H28121.7
C9—C8—C13121.6 (3)C28—C29—C30120.7 (4)
N7—C8—C13109.4 (3)C28—C29—C31131.8 (5)
C8—C9—C10118.1 (4)C30—C29—C31107.4 (3)
C8—C9—H9120.9C29—C30—C21114.2 (3)
C10—C9—H9120.9C29—C30—C25123.1 (4)
C9—C10—C11121.3 (4)C21—C30—C25122.7 (4)
C9—C10—H10119.4O37—C31—C29127.8 (4)
C11—C10—H10119.4O37—C31—C2124.0 (3)
C10—C11—C12120.5 (4)C29—C31—C2108.0 (3)
C10—C11—H11119.8N1—C32—C33102.7 (3)
C12—C11—H11119.8N1—C32—H32A111.2
C13—C12—C11118.8 (4)C33—C32—H32A111.2
C13—C12—H12120.6N1—C32—H32B111.2
C11—C12—H12120.6C33—C32—H32B111.2
C12—C13—C8119.7 (3)H32A—C32—H32B109.1
C12—C13—C4131.6 (3)C32—C33—C34106.4 (3)
C8—C13—C4108.6 (3)C32—C33—H33A110.5
O36—C14—C15119.7 (3)C34—C33—H33A110.5
O36—C14—C3119.9 (3)C32—C33—H33B110.5
C15—C14—C3120.3 (3)C34—C33—H33B110.5
C20—C15—C16118.9 (3)H33A—C33—H33B108.6
C20—C15—C14123.8 (3)C33—C34—C5105.1 (3)
C16—C15—C14117.2 (3)C33—C34—H34A110.7
C17—C16—C15121.3 (4)C5—C34—H34A110.7
C17—C16—H16119.4C33—C34—H34B110.7
C15—C16—H16119.4C5—C34—H34B110.7
C16—C17—C18118.4 (4)H34A—C34—H34B108.8
C16—C17—H17120.8
C5—N1—C2—C21160.4 (3)C3—C14—C15—C2028.2 (5)
C32—N1—C2—C2142.2 (4)O36—C14—C15—C1626.1 (5)
C5—N1—C2—C333.6 (3)C3—C14—C15—C16153.8 (3)
C32—N1—C2—C384.6 (3)C20—C15—C16—C173.5 (6)
C5—N1—C2—C3189.2 (3)C14—C15—C16—C17178.4 (3)
C32—N1—C2—C31152.6 (3)C15—C16—C17—C183.2 (6)
N1—C2—C3—C14151.8 (3)C16—C17—C18—C190.1 (6)
C21—C2—C3—C1481.4 (3)C16—C17—C18—Br1177.6 (3)
C31—C2—C3—C1436.8 (4)C17—C18—C19—C203.2 (6)
N1—C2—C3—C421.1 (3)Br1—C18—C19—C20179.3 (3)
C21—C2—C3—C4147.9 (3)C16—C15—C20—C190.3 (5)
C31—C2—C3—C493.9 (3)C14—C15—C20—C19178.3 (3)
C14—C3—C4—C137.6 (4)C18—C19—C20—C152.9 (6)
C2—C3—C4—C13120.1 (3)N1—C2—C21—C2274.2 (5)
C14—C3—C4—C6110.1 (3)C3—C2—C21—C2248.0 (5)
C2—C3—C4—C6122.2 (3)C31—C2—C21—C22173.9 (3)
C14—C3—C4—C5129.1 (3)N1—C2—C21—C30108.7 (3)
C2—C3—C4—C51.4 (3)C3—C2—C21—C30129.1 (3)
C32—N1—C5—C3434.2 (3)C31—C2—C21—C303.1 (3)
C2—N1—C5—C34159.8 (3)C30—C21—C22—C231.0 (5)
C32—N1—C5—C492.2 (3)C2—C21—C22—C23177.8 (3)
C2—N1—C5—C433.4 (3)C21—C22—C23—C240.4 (6)
C13—C4—C5—N1147.2 (3)C22—C23—C24—C250.2 (7)
C6—C4—C5—N1100.0 (3)C23—C24—C25—C26178.1 (4)
C3—C4—C5—N119.2 (3)C23—C24—C25—C300.5 (6)
C13—C4—C5—C3494.3 (3)C30—C25—C26—C270.6 (6)
C6—C4—C5—C3418.5 (4)C24—C25—C26—C27177.0 (4)
C3—C4—C5—C34137.8 (3)C25—C26—C27—C280.8 (8)
C13—C4—C6—O35173.0 (3)C26—C27—C28—C291.3 (7)
C3—C4—C6—O3544.8 (4)C27—C28—C29—C300.3 (5)
C5—C4—C6—O3569.1 (4)C27—C28—C29—C31176.9 (4)
C13—C4—C6—N77.3 (3)C28—C29—C30—C21178.8 (3)
C3—C4—C6—N7135.6 (3)C31—C29—C30—C211.5 (4)
C5—C4—C6—N7110.5 (3)C28—C29—C30—C251.1 (5)
O35—C6—N7—C8174.7 (3)C31—C29—C30—C25176.2 (3)
C4—C6—N7—C85.6 (4)C22—C21—C30—C29176.3 (3)
C6—N7—C8—C9179.7 (3)C2—C21—C30—C291.2 (4)
C6—N7—C8—C131.3 (4)C22—C21—C30—C251.4 (5)
N7—C8—C9—C10179.3 (3)C2—C21—C30—C25178.9 (3)
C13—C8—C9—C101.7 (5)C26—C25—C30—C291.6 (5)
C8—C9—C10—C110.0 (6)C24—C25—C30—C29176.3 (3)
C9—C10—C11—C122.3 (6)C26—C25—C30—C21179.1 (3)
C10—C11—C12—C132.8 (6)C24—C25—C30—C211.1 (5)
C11—C12—C13—C81.2 (5)C28—C29—C31—O375.0 (6)
C11—C12—C13—C4176.7 (3)C30—C29—C31—O37178.1 (4)
C9—C8—C13—C121.1 (5)C28—C29—C31—C2179.6 (4)
N7—C8—C13—C12179.7 (3)C30—C29—C31—C23.5 (4)
C9—C8—C13—C4175.3 (3)N1—C2—C31—O3759.5 (4)
N7—C8—C13—C43.8 (4)C21—C2—C31—O37178.8 (3)
C6—C4—C13—C12177.5 (3)C3—C2—C31—O3756.3 (4)
C3—C4—C13—C1255.1 (5)N1—C2—C31—C29115.3 (3)
C5—C4—C13—C1262.3 (4)C21—C2—C31—C294.0 (3)
C6—C4—C13—C86.6 (3)C3—C2—C31—C29128.9 (3)
C3—C4—C13—C8129.0 (3)C5—N1—C32—C3338.9 (3)
C5—C4—C13—C8113.5 (3)C2—N1—C32—C33156.8 (3)
C2—C3—C14—O360.7 (4)N1—C32—C33—C3428.3 (4)
C4—C3—C14—O36124.4 (3)C32—C33—C34—C58.1 (5)
C2—C3—C14—C15179.4 (3)N1—C5—C34—C3315.5 (4)
C4—C3—C14—C1555.5 (4)C4—C5—C34—C33104.6 (4)
O36—C14—C15—C20151.9 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C3—H3···O350.982.523.003 (4)110
C5—H5···O370.982.503.032 (4)113
C32—H32A···O350.972.493.191 (4)129
N7—H7···N1i0.862.132.980 (4)168
C26—H26···O36ii0.932.523.288 (5)140
Symmetry codes: (i) x+1/2, y1/2, z+1/2; (ii) x1, y, z.
 

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