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The title compound, C27H31N3O5, is also known as 13-oxofumitremorgin B. Inter­molecular O—H...O and C—H...O hydrogen bonds stabilize the crystal structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807012056/bt2286sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807012056/bt2286Isup2.hkl
Contains datablock I

CCDC reference: 642925

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.043
  • wR factor = 0.124
  • Data-to-parameter ratio = 8.0

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.01 Ratio PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.00 Ratio
Alert level C PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.68 mm PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 7.97 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C24 PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C26
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 25.01 From the CIF: _reflns_number_total 2517 Count of symmetry unique reflns 2522 Completeness (_total/calc) 99.80% 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 PLAT791_ALERT_1_G Confirm the Absolute Configuration of C2 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C4 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C9 = . S
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Siemens, 1994) and CAMERON (Watkin et al., 1993); software used to prepare material for publication: WinGX (Farrugia, 1999).

5a-Hydroxy-9-methoxy-11-(3-methyl-2-butenyl)-12-(2-methyl-1-propenyl)- 2,3,11,12-tetrahydro-1H,5H- pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole- 5,6,14(5aH,14aH)-trione top
Crystal data top
C27H31N3O5F(000) = 1016
Mr = 477.55Dx = 1.270 Mg m3
Orthorhombic, P212121Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2abCell parameters from 3028 reflections
a = 7.806 (2) Åθ = 2.4–21.1°
b = 15.064 (3) ŵ = 0.09 mm1
c = 21.247 (3) ÅT = 298 K
V = 2498.4 (9) Å3Needle, colorless
Z = 40.68 × 0.24 × 0.22 mm
Data collection top
Bruker APEX area-detector
diffractometer
2517 independent reflections
Radiation source: fine-focus sealed tube1836 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.055
φ and ω scansθmax = 25.0°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2003)
h = 99
Tmin = 0.942, Tmax = 0.981k = 1717
12939 measured reflectionsl = 2520
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) = 0.124H-atom parameters constrained
S = 1.07 w = 1/[σ2(Fo2) + (0.0523P)2 + 1.178P]
where P = (Fo2 + 2Fc2)/3
2517 reflections(Δ/σ)max < 0.001
316 parametersΔρmax = 0.27 e Å3
12 restraintsΔρmin = 0.24 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
N10.1347 (5)0.4732 (2)0.97817 (15)0.0332 (8)
N20.1186 (4)0.3039 (2)0.89050 (15)0.0301 (8)
N30.4265 (4)0.2364 (2)0.85467 (15)0.0364 (8)
O10.0069 (4)0.24788 (19)0.80268 (13)0.0420 (8)
O20.5411 (4)0.3259 (2)0.92843 (14)0.0460 (8)
O30.2211 (4)0.19012 (17)0.95815 (13)0.0372 (7)
H30.12930.18480.97650.056*
O40.3460 (4)0.3238 (2)1.04003 (15)0.0529 (9)
O50.1883 (5)0.6221 (2)1.18279 (16)0.0669 (11)
C10.0158 (5)0.4132 (2)0.95848 (18)0.0297 (9)
C20.0291 (5)0.3650 (2)0.89757 (17)0.0294 (9)
H20.13370.32900.89860.035*
C30.1149 (5)0.2507 (2)0.83839 (19)0.0307 (9)
C40.2753 (5)0.1976 (3)0.82517 (19)0.0344 (10)
H40.26030.13620.83930.041*
C50.3241 (6)0.1993 (4)0.7553 (2)0.0509 (13)
H5A0.26830.15160.73250.061*
H5B0.29330.25560.73620.061*
C60.5155 (7)0.1869 (4)0.7562 (2)0.0575 (14)
H6A0.54470.12460.76050.069*
H6B0.56690.20970.71790.069*
C70.5752 (6)0.2385 (3)0.8123 (2)0.0479 (12)
H7A0.67400.21050.83170.057*
H7B0.60450.29890.80080.057*
C80.4219 (5)0.2817 (3)0.9080 (2)0.0342 (10)
C90.2433 (5)0.2790 (2)0.93978 (18)0.0299 (9)
C100.2409 (6)0.3383 (3)0.99857 (19)0.0357 (10)
C110.1088 (6)0.4024 (3)1.00415 (19)0.0333 (10)
C120.0617 (6)0.4590 (3)1.05575 (18)0.0367 (10)
C130.1294 (7)0.4757 (3)1.1151 (2)0.0486 (13)
H130.23230.45001.12750.058*
C140.0411 (7)0.5311 (3)1.1550 (2)0.0537 (13)
H140.08590.54311.19470.064*
C150.1136 (7)0.5697 (3)1.1376 (2)0.0483 (13)
C160.1813 (6)0.5561 (3)1.0785 (2)0.0429 (12)
H160.28300.58291.06590.051*
C170.0913 (6)0.5008 (2)1.03895 (18)0.0356 (10)
C180.2887 (6)0.5043 (3)0.9457 (2)0.0404 (11)
H18A0.38650.49860.97360.048*
H18B0.30920.46750.90910.048*
C190.2718 (7)0.5979 (3)0.9258 (2)0.0542 (14)
H190.17320.61160.90320.065*
C200.3778 (9)0.6644 (4)0.9357 (3)0.077 (2)
C210.3413 (10)0.7564 (4)0.9104 (3)0.105 (2)
H21A0.22560.75890.89520.158*
H21B0.35610.79920.94340.158*
H21C0.41890.76930.87660.158*
C220.5391 (11)0.6568 (5)0.9719 (4)0.117 (3)
H22A0.55110.59730.98730.175*
H22B0.63420.67090.94510.175*
H22C0.53650.69741.00680.175*
C230.0397 (6)0.4264 (3)0.84068 (19)0.0384 (11)
H230.14060.42320.81750.046*
C240.0747 (7)0.4830 (3)0.8201 (2)0.0497 (13)
C250.2459 (9)0.4976 (5)0.8501 (3)0.086 (2)
H25A0.24360.47600.89250.129*
H25B0.27190.55990.85020.129*
H25C0.33200.46630.82670.129*
C260.0457 (9)0.5354 (4)0.7614 (3)0.0783 (19)
H26A0.06660.52290.74520.117*
H26B0.13010.51940.73050.117*
H26C0.05490.59760.77060.117*
C270.3470 (8)0.6624 (4)1.1680 (3)0.0775 (19)
H27A0.33100.70441.13460.116*
H27B0.39070.69241.20450.116*
H27C0.42710.61771.15490.116*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
N10.035 (2)0.0304 (17)0.0344 (19)0.0049 (16)0.0007 (16)0.0003 (15)
N20.0278 (19)0.0317 (17)0.0308 (18)0.0040 (16)0.0040 (16)0.0009 (15)
N30.0246 (19)0.046 (2)0.038 (2)0.0018 (17)0.0033 (16)0.0012 (17)
O10.0299 (17)0.0524 (18)0.0437 (17)0.0034 (15)0.0090 (15)0.0101 (15)
O20.0297 (17)0.0566 (19)0.0517 (19)0.0098 (16)0.0041 (16)0.0021 (16)
O30.0355 (17)0.0338 (15)0.0423 (17)0.0045 (13)0.0069 (15)0.0078 (13)
O40.049 (2)0.068 (2)0.0419 (19)0.0169 (18)0.0172 (17)0.0064 (17)
O50.086 (3)0.066 (2)0.049 (2)0.013 (2)0.008 (2)0.0210 (18)
C10.030 (2)0.0266 (19)0.033 (2)0.0019 (18)0.003 (2)0.0008 (17)
C20.025 (2)0.0295 (19)0.033 (2)0.0031 (18)0.0005 (19)0.0003 (18)
C30.030 (2)0.028 (2)0.034 (2)0.0008 (19)0.000 (2)0.0012 (18)
C40.033 (2)0.034 (2)0.036 (2)0.003 (2)0.003 (2)0.0027 (19)
C50.046 (3)0.067 (3)0.039 (3)0.008 (3)0.002 (2)0.008 (2)
C60.050 (3)0.075 (3)0.047 (3)0.007 (3)0.014 (3)0.004 (3)
C70.032 (3)0.061 (3)0.050 (3)0.001 (2)0.014 (2)0.005 (2)
C80.029 (2)0.034 (2)0.039 (2)0.002 (2)0.001 (2)0.0081 (19)
C90.027 (2)0.030 (2)0.033 (2)0.0027 (17)0.0014 (19)0.0020 (17)
C100.036 (3)0.041 (2)0.031 (2)0.002 (2)0.005 (2)0.0053 (19)
C110.036 (3)0.031 (2)0.033 (2)0.0012 (19)0.000 (2)0.0005 (17)
C120.044 (3)0.032 (2)0.034 (2)0.000 (2)0.000 (2)0.0004 (19)
C130.063 (3)0.041 (2)0.042 (3)0.005 (2)0.011 (3)0.001 (2)
C140.076 (4)0.044 (3)0.041 (3)0.002 (3)0.008 (3)0.004 (2)
C150.071 (4)0.035 (2)0.039 (3)0.002 (3)0.008 (3)0.007 (2)
C160.056 (3)0.032 (2)0.041 (3)0.005 (2)0.007 (2)0.003 (2)
C170.048 (3)0.0250 (19)0.034 (2)0.000 (2)0.004 (2)0.0006 (18)
C180.034 (3)0.042 (2)0.045 (3)0.007 (2)0.002 (2)0.005 (2)
C190.064 (4)0.045 (3)0.054 (3)0.022 (3)0.017 (3)0.003 (2)
C200.107 (5)0.063 (3)0.061 (4)0.037 (4)0.039 (4)0.019 (3)
C210.133 (5)0.077 (3)0.106 (4)0.026 (4)0.032 (4)0.002 (3)
C220.102 (4)0.130 (5)0.119 (4)0.040 (4)0.003 (4)0.022 (4)
C230.039 (3)0.038 (2)0.038 (2)0.009 (2)0.002 (2)0.000 (2)
C240.054 (3)0.048 (3)0.047 (3)0.005 (3)0.009 (3)0.009 (2)
C250.085 (5)0.090 (4)0.083 (4)0.036 (4)0.007 (4)0.038 (4)
C260.092 (5)0.075 (4)0.068 (4)0.018 (4)0.021 (4)0.033 (3)
C270.083 (5)0.080 (4)0.069 (4)0.019 (4)0.016 (4)0.022 (3)
Geometric parameters (Å, º) top
N1—C11.361 (5)C12—C131.390 (6)
N1—C171.399 (5)C12—C171.396 (6)
N1—C181.463 (5)C13—C141.375 (6)
N2—C31.367 (5)C13—H130.9300
N2—C91.478 (5)C14—C151.390 (7)
N2—C21.483 (5)C14—H140.9300
N3—C81.323 (5)C15—C161.378 (6)
N3—C41.459 (5)C16—C171.375 (6)
N3—C71.469 (5)C16—H160.9300
O1—C31.217 (5)C18—C191.477 (6)
O2—C81.224 (5)C18—H18A0.9700
O3—C91.405 (5)C18—H18B0.9700
O3—H30.8200C19—C201.317 (7)
O4—C101.224 (5)C19—H190.9300
O5—C151.373 (5)C20—C221.480 (10)
O5—C271.415 (7)C20—C211.513 (9)
C1—C111.383 (6)C21—H21A0.9600
C1—C21.488 (5)C21—H21B0.9600
C2—C231.525 (5)C21—H21C0.9600
C2—H20.9800C22—H22A0.9600
C3—C41.513 (5)C22—H22B0.9600
C4—C51.533 (6)C22—H22C0.9600
C4—H40.9800C23—C241.311 (6)
C5—C61.506 (7)C23—H230.9300
C5—H5A0.9700C24—C261.494 (6)
C5—H5B0.9700C24—C251.496 (8)
C6—C71.497 (7)C25—H25A0.9600
C6—H6A0.9700C25—H25B0.9600
C6—H6B0.9700C25—H25C0.9600
C7—H7A0.9700C26—H26A0.9600
C7—H7B0.9700C26—H26B0.9600
C8—C91.550 (6)C26—H26C0.9600
C9—C101.536 (6)C27—H27A0.9600
C10—C111.418 (6)C27—H27B0.9600
C11—C121.437 (5)C27—H27C0.9600
C1—N1—C17108.4 (3)C17—C12—C11106.9 (4)
C1—N1—C18128.9 (3)C14—C13—C12118.6 (5)
C17—N1—C18122.6 (3)C14—C13—H13120.7
C3—N2—C9116.0 (3)C12—C13—H13120.7
C3—N2—C2115.4 (3)C13—C14—C15121.7 (4)
C9—N2—C2126.7 (3)C13—C14—H14119.2
C8—N3—C4123.6 (3)C15—C14—H14119.2
C8—N3—C7122.3 (4)O5—C15—C16124.1 (5)
C4—N3—C7112.6 (3)O5—C15—C14115.0 (4)
C9—O3—H3109.5C16—C15—C14120.9 (4)
C15—O5—C27117.6 (4)C17—C16—C15116.8 (4)
N1—C1—C11110.0 (3)C17—C16—H16121.6
N1—C1—C2123.0 (4)C15—C16—H16121.6
C11—C1—C2127.0 (4)C16—C17—C12123.6 (4)
N2—C2—C1109.7 (3)C16—C17—N1128.3 (4)
N2—C2—C23109.8 (3)C12—C17—N1108.0 (3)
C1—C2—C23113.4 (3)N1—C18—C19111.6 (4)
N2—C2—H2108.0N1—C18—H18A109.3
C1—C2—H2108.0C19—C18—H18A109.3
C23—C2—H2108.0N1—C18—H18B109.3
O1—C3—N2122.8 (4)C19—C18—H18B109.3
O1—C3—C4120.8 (3)H18A—C18—H18B108.0
N2—C3—C4116.3 (4)C20—C19—C18128.6 (6)
N3—C4—C3112.2 (3)C20—C19—H19115.7
N3—C4—C5102.0 (3)C18—C19—H19115.7
C3—C4—C5112.1 (4)C19—C20—C22124.0 (6)
N3—C4—H4110.1C19—C20—C21121.4 (7)
C3—C4—H4110.1C22—C20—C21114.6 (6)
C5—C4—H4110.1C20—C21—H21A109.5
C6—C5—C4103.4 (4)C20—C21—H21B109.5
C6—C5—H5A111.1H21A—C21—H21B109.5
C4—C5—H5A111.1C20—C21—H21C109.5
C6—C5—H5B111.1H21A—C21—H21C109.5
C4—C5—H5B111.1H21B—C21—H21C109.5
H5A—C5—H5B109.0C20—C22—H22A109.5
C7—C6—C5104.8 (4)C20—C22—H22B109.5
C7—C6—H6A110.8H22A—C22—H22B109.5
C5—C6—H6A110.8C20—C22—H22C109.5
C7—C6—H6B110.8H22A—C22—H22C109.5
C5—C6—H6B110.8H22B—C22—H22C109.5
H6A—C6—H6B108.9C24—C23—C2128.5 (4)
N3—C7—C6103.3 (4)C24—C23—H23115.7
N3—C7—H7A111.1C2—C23—H23115.7
C6—C7—H7A111.1C23—C24—C26121.3 (5)
N3—C7—H7B111.1C23—C24—C25124.2 (4)
C6—C7—H7B111.1C26—C24—C25114.4 (5)
H7A—C7—H7B109.1C24—C25—H25A109.5
O2—C8—N3124.3 (4)C24—C25—H25B109.5
O2—C8—C9123.0 (4)H25A—C25—H25B109.5
N3—C8—C9112.6 (4)C24—C25—H25C109.5
O3—C9—N2111.0 (3)H25A—C25—H25C109.5
O3—C9—C10109.1 (3)H25B—C25—H25C109.5
N2—C9—C10114.9 (3)C24—C26—H26A109.5
O3—C9—C8104.9 (3)C24—C26—H26B109.5
N2—C9—C8106.1 (3)H26A—C26—H26B109.5
C10—C9—C8110.5 (3)C24—C26—H26C109.5
O4—C10—C11123.3 (4)H26A—C26—H26C109.5
O4—C10—C9118.3 (4)H26B—C26—H26C109.5
C11—C10—C9118.2 (4)O5—C27—H27A109.5
C1—C11—C10122.2 (4)O5—C27—H27B109.5
C1—C11—C12106.6 (4)H27A—C27—H27B109.5
C10—C11—C12130.8 (4)O5—C27—H27C109.5
C13—C12—C17118.4 (4)H27A—C27—H27C109.5
C13—C12—C11134.6 (4)H27B—C27—H27C109.5
C17—N1—C1—C111.8 (4)O3—C9—C10—O457.9 (5)
C18—N1—C1—C11179.4 (4)N2—C9—C10—O4176.8 (4)
C17—N1—C1—C2175.4 (3)C8—C9—C10—O456.9 (5)
C18—N1—C1—C22.2 (6)O3—C9—C10—C11117.3 (4)
C3—N2—C2—C1175.4 (3)N2—C9—C10—C118.0 (5)
C9—N2—C2—C111.6 (5)C8—C9—C10—C11127.9 (4)
C3—N2—C2—C2359.4 (4)N1—C1—C11—C10174.5 (4)
C9—N2—C2—C23136.8 (4)C2—C1—C11—C102.5 (6)
N1—C1—C2—N2179.2 (3)N1—C1—C11—C120.7 (5)
C11—C1—C2—N22.6 (5)C2—C1—C11—C12176.3 (4)
N1—C1—C2—C2357.7 (5)O4—C10—C11—C1175.3 (4)
C11—C1—C2—C23125.7 (4)C9—C10—C11—C10.4 (6)
C9—N2—C3—O1159.9 (4)O4—C10—C11—C123.1 (7)
C2—N2—C3—O15.7 (6)C9—C10—C11—C12171.8 (4)
C9—N2—C3—C422.8 (5)C1—C11—C12—C13177.6 (5)
C2—N2—C3—C4171.6 (3)C10—C11—C12—C134.5 (8)
C8—N3—C4—C330.8 (5)C1—C11—C12—C170.7 (4)
C7—N3—C4—C3135.7 (4)C10—C11—C12—C17172.4 (4)
C8—N3—C4—C5150.9 (4)C17—C12—C13—C141.3 (6)
C7—N3—C4—C515.6 (5)C11—C12—C13—C14175.3 (5)
O1—C3—C4—N3155.0 (4)C12—C13—C14—C150.5 (7)
N2—C3—C4—N322.4 (5)C27—O5—C15—C161.8 (7)
O1—C3—C4—C540.9 (6)C27—O5—C15—C14179.3 (4)
N2—C3—C4—C5136.5 (4)C13—C14—C15—O5178.8 (4)
N3—C4—C5—C632.0 (5)C13—C14—C15—C162.2 (7)
C3—C4—C5—C6152.2 (4)O5—C15—C16—C17179.3 (4)
C4—C5—C6—C737.8 (5)C14—C15—C16—C171.8 (6)
C8—N3—C7—C6174.0 (4)C15—C16—C17—C120.1 (6)
C4—N3—C7—C67.4 (5)C15—C16—C17—N1177.1 (4)
C5—C6—C7—N327.8 (5)C13—C12—C17—C161.7 (6)
C4—N3—C8—O2168.4 (4)C11—C12—C17—C16175.8 (4)
C7—N3—C8—O23.2 (6)C13—C12—C17—N1179.3 (4)
C4—N3—C8—C97.1 (5)C11—C12—C17—N11.8 (4)
C7—N3—C8—C9172.3 (4)C1—N1—C17—C16175.2 (4)
C3—N2—C9—O354.0 (4)C18—N1—C17—C162.6 (6)
C2—N2—C9—O3109.7 (4)C1—N1—C17—C122.2 (4)
C3—N2—C9—C10178.3 (3)C18—N1—C17—C12180.0 (3)
C2—N2—C9—C1014.6 (5)C1—N1—C18—C19110.5 (5)
C3—N2—C9—C859.4 (4)C17—N1—C18—C1972.3 (5)
C2—N2—C9—C8136.9 (4)N1—C18—C19—C20128.8 (5)
O2—C8—C9—O3117.4 (4)C18—C19—C20—C221.6 (9)
N3—C8—C9—O367.0 (4)C18—C19—C20—C21178.7 (5)
O2—C8—C9—N2125.0 (4)N2—C2—C23—C2459.8 (5)
N3—C8—C9—N250.5 (4)C1—C2—C23—C2463.3 (6)
O2—C8—C9—C100.0 (5)C2—C23—C24—C26177.2 (4)
N3—C8—C9—C10175.6 (3)C2—C23—C24—C250.7 (8)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3···O2i0.822.142.800 (4)138
O3—H3···O4i0.822.242.936 (5)143
C27—H27B···O1ii0.962.413.364 (6)173
Symmetry codes: (i) x1/2, y+1/2, z+2; (ii) x1/2, y+1, z+1/2.
 

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