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The structure of a new polymorph of the title compound, [Rh(C8H12)(C7H16N2)]CF3SO3, the first form of which we recently reported [Rouzaud et al. (2003). Helv. Chim. Acta, 86, 1753–1759], has been determined at 180 K in space group C2221. The differences between the two polymorphs are related to the way the individual ions close-pack within the unit cell.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803024760/cf6296sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803024760/cf6296Isup2.hkl
Contains datablock I

CCDC reference: 227736

Key indicators

  • Single-crystal X-ray study
  • T = 180 K
  • Mean [sigma](C-C) = 0.017 Å
  • R factor = 0.041
  • wR factor = 0.101
  • Data-to-parameter ratio = 9.3

checkCIF/PLATON results

No syntax errors found



Alert level A THETM01_ALERT_3_A The value of sine(theta_max)/wavelength is less than 0.550 Calculated sin(theta_max)/wavelength = 0.5262
Author Response: The crystal (the largest available from several batches) was a very thin plate (minimum dimension 0.02 mm) and diffracted weakly at high angles. Applying a cut-off at 2/q = 21.96 /%resolution results in a good number of relections observed at the 2/s level and a good merging R value. Collection of higher-angle data is only likely to be possible using a synchrotron or a rotating-anode source. Given the good quality of the structure refinement using this data set, efforts in this direction are not warranted.
PLAT023_ALERT_3_A Resolution (too) Low [sin(th)/Lambda < 0.6].....      21.96 Deg.
Author Response: Please, see our response to _vrf_THETM01.
PLAT027_ALERT_3_A _diffrn_reflns_theta_full too Low ..............      21.96 Deg.
Author Response: Please, see our response to _vrf_THETM01.

Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.98
Author Response: Please, see our response to _vrf_THETM01.

Alert level C REFNR01_ALERT_3_C Ratio of reflections to parameters is < 10 for a non-centrosymmetric structure, where ZMAX > 18 sine(theta)/lambda 0.5262 Proportion of unique data used 1.0000 Ratio reflections to parameters 9.2552
Author Response: Please, see our response to _vrf_THETM01.
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         C7
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         C9
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C10
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        Rh1
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....         S1
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        C16
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.65
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         17
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C8     -   C15      =       1.37 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C11    -   C12      =       1.35 Ang.

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 21.96 From the CIF: _reflns_number_total 2212 Count of symmetry unique reflns 1357 Completeness (_total/calc) 163.01% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 855 Fraction of Friedel pairs measured 0.630 Are heavy atom types Z>Si present yes
3 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 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 6 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: COLLECT (Nonius, 1998); cell refinement: HKL SCALEPACK (Otwinowski & Minor, 1997); data reduction: HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK; program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXTL (Bruker, 2001); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

[(S)-(-)-2-aminomethyl-1-ethylpyrrolidine- κ2N,N'](1,5-cyclooctadiene)rhodium(I) trifluoromethanesulfonate top
Crystal data top
[Rh(C8H12)(C7H16N2)]CF3SO3F(000) = 2000
Mr = 488.37Dx = 1.650 Mg m3
Orthorhombic, C2221Mo Kα radiation, λ = 0.71073 Å
Hall symbol: C 2c 2Cell parameters from 53723 reflections
a = 11.7449 (5) Åθ = 1.0–22.0°
b = 14.5747 (7) ŵ = 1.02 mm1
c = 22.9700 (12) ÅT = 180 K
V = 3932.0 (3) Å3Plate, yellow
Z = 80.10 × 0.10 × 0.02 mm
Data collection top
Nonius KappaCCD
diffractometer
2004 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.048
Thin–slice ω and φ scansθmax = 22.0°, θmin = 3.6°
Absorption correction: multi-scan
(SORTAV; Blessing, 1995)
h = 1212
Tmin = 0.899, Tmax = 0.980k = 1515
6274 measured reflectionsl = 2424
2212 independent reflections
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.041 w = 1/[σ2(Fo2) + (0.0477P)2 + 8.7148P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.101(Δ/σ)max = 0.001
S = 1.05Δρmax = 0.52 e Å3
2212 reflectionsΔρmin = 0.38 e Å3
239 parametersExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
16 restraintsExtinction coefficient: 0.0014 (2)
Primary atom site location: structure-invariant direct methodsAbsolute structure: Flack (1983), 878 Friedel pairs
Secondary atom site location: difference Fourier mapAbsolute structure parameter: 0.06 (8)
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
Rh10.14464 (5)0.76174 (4)0.39523 (2)0.0397 (3)
N10.1038 (6)0.6159 (5)0.3878 (3)0.0528 (18)
N20.2723 (6)0.7089 (5)0.4508 (3)0.055 (2)
H2A0.34100.73560.44180.066*
H2D0.25500.72340.48880.066*
C10.0848 (10)0.6185 (9)0.4376 (5)0.079 (3)
H1A0.12720.59300.47060.119*
H1B0.12320.60210.40120.119*
H1C0.08140.68550.44120.119*
C20.0308 (11)0.5812 (8)0.4374 (4)0.070 (4)
H2B0.02630.51350.43500.084*
H2C0.06820.59700.47460.084*
C30.0627 (11)0.5819 (8)0.3312 (4)0.073 (3)
H3A0.00390.62340.31510.088*
H3B0.02970.51970.33530.088*
C40.1680 (12)0.5795 (8)0.2914 (5)0.086 (4)
H4A0.17340.51980.27110.103*
H4B0.16400.62900.26200.103*
C50.2681 (10)0.5933 (10)0.3308 (5)0.084 (4)
H5A0.29640.65720.32840.100*
H5B0.33080.55090.32050.100*
C60.2219 (8)0.5723 (7)0.3921 (5)0.064 (3)
H6A0.21250.50440.39600.076*
C70.2820 (11)0.6071 (9)0.4447 (5)0.089 (4)
H7A0.24950.57750.47980.107*
H7B0.36340.59000.44240.107*
C80.0095 (8)0.8101 (8)0.3559 (4)0.066 (3)
H8A0.06890.76220.34890.079*
C90.0489 (10)0.8919 (11)0.3879 (6)0.110 (5)
H9A0.07340.93800.35880.132*
H9B0.11740.87420.41030.132*
C100.0291 (13)0.9366 (10)0.4275 (7)0.110 (5)
H10A0.00790.94040.46610.132*
H10B0.04141.00010.41370.132*
C110.1423 (10)0.8925 (6)0.4351 (4)0.068 (3)
H11A0.17060.89280.47610.082*
C120.2257 (9)0.8929 (7)0.3946 (5)0.074 (3)
H12A0.30400.89220.41160.089*
C130.2200 (12)0.9368 (9)0.3353 (5)0.094 (4)
H13A0.20191.00270.34040.112*
H13B0.29650.93300.31730.112*
C140.1383 (13)0.8979 (8)0.2951 (4)0.090 (4)
H14A0.17840.88280.25840.108*
H14B0.08080.94540.28590.108*
C150.0766 (8)0.8125 (7)0.3160 (3)0.063 (3)
H15A0.06930.76430.28530.076*
S10.09178 (19)0.2659 (2)0.40822 (9)0.0609 (7)
O10.0007 (9)0.3222 (11)0.4121 (5)0.192 (7)
O20.1910 (6)0.3068 (8)0.4301 (3)0.132 (5)
O30.0708 (15)0.1808 (8)0.4283 (4)0.216 (8)
C160.1166 (10)0.2547 (9)0.3321 (4)0.090 (3)
F10.1243 (14)0.3299 (8)0.3079 (4)0.212 (6)
F20.2096 (9)0.2136 (10)0.3201 (5)0.217 (7)
F30.0398 (10)0.2059 (9)0.3090 (3)0.204 (7)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Rh10.0389 (4)0.0468 (4)0.0334 (3)0.0075 (3)0.0014 (3)0.0022 (3)
N10.062 (5)0.061 (5)0.036 (4)0.003 (4)0.003 (3)0.005 (4)
N20.053 (5)0.069 (6)0.042 (4)0.005 (4)0.001 (3)0.007 (3)
C10.074 (8)0.083 (9)0.081 (7)0.001 (6)0.026 (6)0.008 (6)
C20.109 (10)0.052 (7)0.050 (6)0.022 (7)0.005 (6)0.006 (5)
C30.101 (9)0.055 (7)0.062 (6)0.008 (6)0.001 (6)0.006 (5)
C40.116 (11)0.078 (8)0.064 (7)0.019 (7)0.006 (8)0.011 (5)
C50.079 (9)0.093 (10)0.079 (8)0.040 (7)0.045 (7)0.013 (7)
C60.061 (6)0.059 (6)0.072 (7)0.032 (5)0.003 (7)0.007 (6)
C70.097 (9)0.085 (10)0.085 (8)0.044 (8)0.015 (7)0.010 (7)
C80.051 (6)0.075 (7)0.071 (6)0.007 (5)0.024 (5)0.010 (5)
C90.072 (8)0.135 (12)0.123 (11)0.061 (8)0.003 (8)0.030 (10)
C100.129 (13)0.085 (10)0.115 (11)0.060 (10)0.015 (10)0.031 (8)
C110.100 (8)0.047 (5)0.057 (6)0.011 (7)0.001 (6)0.004 (4)
C120.098 (9)0.066 (7)0.059 (6)0.024 (6)0.017 (7)0.016 (6)
C130.126 (12)0.085 (9)0.071 (7)0.040 (8)0.012 (8)0.025 (6)
C140.124 (11)0.088 (8)0.057 (6)0.031 (9)0.022 (8)0.026 (5)
C150.077 (7)0.082 (8)0.030 (5)0.001 (6)0.001 (5)0.001 (5)
S10.0527 (12)0.0792 (19)0.0509 (13)0.0093 (13)0.0065 (10)0.0078 (13)
O10.118 (8)0.301 (19)0.156 (10)0.077 (10)0.023 (8)0.063 (11)
O20.076 (6)0.249 (14)0.072 (5)0.064 (7)0.002 (4)0.003 (6)
O30.43 (2)0.138 (11)0.084 (6)0.126 (14)0.021 (10)0.023 (7)
C160.114 (9)0.102 (9)0.056 (6)0.002 (9)0.017 (6)0.021 (7)
F10.388 (19)0.156 (9)0.091 (6)0.009 (13)0.035 (10)0.060 (6)
F20.168 (9)0.322 (19)0.161 (9)0.054 (10)0.065 (7)0.111 (11)
F30.245 (12)0.304 (17)0.062 (5)0.140 (12)0.032 (6)0.019 (6)
Geometric parameters (Å, º) top
Rh1—C112.115 (9)C7—H7A0.990
Rh1—N22.114 (6)C7—H7B0.990
Rh1—C152.121 (9)C8—C151.365 (8)
Rh1—C122.135 (10)C8—C91.474 (15)
Rh1—C82.143 (9)C8—H8A1.000
Rh1—N12.186 (7)C9—C101.446 (14)
N1—C31.473 (12)C9—H9A0.990
N1—C21.512 (12)C9—H9B0.990
N1—C61.529 (11)C10—C111.486 (16)
N2—C71.494 (14)C10—H10A0.990
N2—H2A0.920C10—H10B0.990
N2—H2D0.920C11—C121.351 (9)
C1—C21.462 (16)C11—H11A1.000
C1—H1A0.980C12—C131.507 (15)
C1—H1B0.980C12—H12A1.000
C1—H1C0.980C13—C141.448 (12)
C2—H2B0.990C13—H13A0.990
C2—H2C0.990C13—H13B0.990
C3—C41.537 (16)C14—C151.519 (14)
C3—H3A0.990C14—H14A0.990
C3—H3B0.990C14—H14B0.990
C4—C51.497 (15)C15—H15A1.000
C4—H4A0.990S1—O11.351 (10)
C4—H4B0.990S1—O31.346 (10)
C5—C61.540 (15)S1—O21.402 (7)
C5—H5A0.990S1—C161.780 (10)
C5—H5B0.990C16—F11.232 (13)
C6—C71.490 (15)C16—F31.266 (11)
C6—H6A1.000C16—F21.276 (13)
C11—Rh1—N294.4 (3)C6—C7—H7A109.2
C11—Rh1—C1593.0 (4)N2—C7—H7B109.2
N2—Rh1—C15155.8 (3)C6—C7—H7B109.2
C11—Rh1—C1237.1 (3)H7A—C7—H7B107.9
N2—Rh1—C1290.8 (4)C15—C8—C9123.1 (11)
C15—Rh1—C1281.4 (4)C15—C8—Rh170.5 (5)
C11—Rh1—C882.8 (4)C9—C8—Rh1108.7 (7)
N2—Rh1—C8166.8 (3)C15—C8—H8A115.2
C15—Rh1—C837.3 (2)C9—C8—H8A115.2
C12—Rh1—C894.5 (4)Rh1—C8—H8A115.2
C11—Rh1—N1155.1 (3)C10—C9—C8118.6 (9)
N2—Rh1—N181.3 (3)C10—C9—H9A107.7
C15—Rh1—N1100.9 (3)C8—C9—H9A107.7
C12—Rh1—N1165.4 (3)C10—C9—H9B107.7
C8—Rh1—N195.8 (4)C8—C9—H9B107.7
C3—N1—C2111.5 (8)H9A—C9—H9B107.1
C3—N1—C6102.3 (8)C9—C10—C11116.5 (10)
C2—N1—C6109.1 (8)C9—C10—H10A108.2
C3—N1—Rh1117.9 (6)C11—C10—H10A108.2
C2—N1—Rh1113.0 (6)C9—C10—H10B108.2
C6—N1—Rh1101.5 (5)C11—C10—H10B108.2
C7—N2—Rh1111.1 (6)H10A—C10—H10B107.3
C7—N2—H2A109.4C12—C11—C10124.5 (10)
Rh1—N2—H2A109.4C12—C11—Rh172.3 (5)
C7—N2—H2D109.4C10—C11—Rh1110.5 (8)
Rh1—N2—H2D109.4C12—C11—H11A114.0
H2A—N2—H2D108.0C10—C11—H11A114.0
C2—C1—H1A109.5Rh1—C11—H11A114.0
C2—C1—H1B109.5C11—C12—C13126.3 (11)
H1A—C1—H1B109.5C11—C12—Rh170.6 (5)
C2—C1—H1C109.5C13—C12—Rh1111.5 (8)
H1A—C1—H1C109.5C11—C12—H12A113.5
H1B—C1—H1C109.5C13—C12—H12A113.5
C1—C2—N1113.9 (9)Rh1—C12—H12A113.5
C1—C2—H2B108.8C14—C13—C12116.1 (9)
N1—C2—H2B108.8C14—C13—H13A108.3
C1—C2—H2C108.8C12—C13—H13A108.3
N1—C2—H2C108.8C14—C13—H13B108.3
H2B—C2—H2C107.7C12—C13—H13B108.3
N1—C3—C4105.6 (9)H13A—C13—H13B107.4
N1—C3—H3A110.6C13—C14—C15115.8 (8)
C4—C3—H3A110.6C13—C14—H14A108.3
N1—C3—H3B110.6C15—C14—H14A108.3
C4—C3—H3B110.6C13—C14—H14B108.3
H3A—C3—H3B108.8C15—C14—H14B108.3
C5—C4—C3105.7 (8)H14A—C14—H14B107.4
C5—C4—H4A110.6C8—C15—C14125.9 (11)
C3—C4—H4A110.6C8—C15—Rh172.2 (5)
C5—C4—H4B110.6C14—C15—Rh1112.2 (7)
C3—C4—H4B110.6C8—C15—H15A113.1
H4A—C4—H4B108.7C14—C15—H15A113.1
C4—C5—C6104.4 (10)Rh1—C15—H15A113.1
C4—C5—H5A110.9O1—S1—O3113.0 (9)
C6—C5—H5A110.9O1—S1—O2112.1 (8)
C4—C5—H5B110.9O3—S1—O2114.9 (8)
C6—C5—H5B110.9O1—S1—C16104.5 (7)
H5A—C5—H5B108.9O3—S1—C16106.4 (7)
C7—C6—N1109.9 (8)O2—S1—C16104.7 (5)
C7—C6—C5120.5 (11)F1—C16—F3111.3 (12)
N1—C6—C5100.3 (8)F1—C16—F2105.0 (12)
C7—C6—H6A108.5F3—C16—F2104.8 (11)
N1—C6—H6A108.5F1—C16—S1111.9 (9)
C5—C6—H6A108.5F3—C16—S1110.3 (9)
N2—C7—C6112.2 (8)F2—C16—S1113.3 (9)
N2—C7—H7A109.2
C11—Rh1—N1—C3133.7 (10)C8—C9—C10—C113 (2)
N2—Rh1—N1—C3144.7 (7)C9—C10—C11—C1272.3 (18)
C15—Rh1—N1—C310.8 (8)C9—C10—C11—Rh19.8 (17)
C12—Rh1—N1—C387.0 (15)N2—Rh1—C11—C1285.5 (6)
C8—Rh1—N1—C348.2 (7)C15—Rh1—C11—C1271.5 (7)
C11—Rh1—N1—C21.2 (11)C8—Rh1—C11—C12107.4 (7)
N2—Rh1—N1—C282.7 (7)N1—Rh1—C11—C12164.2 (7)
C15—Rh1—N1—C2121.7 (7)N2—Rh1—C11—C10153.5 (9)
C12—Rh1—N1—C2140.5 (14)C15—Rh1—C11—C1049.5 (9)
C8—Rh1—N1—C284.3 (7)C12—Rh1—C11—C10121.0 (11)
C11—Rh1—N1—C6115.5 (9)C8—Rh1—C11—C1013.6 (9)
N2—Rh1—N1—C633.9 (6)N1—Rh1—C11—C1074.8 (12)
C15—Rh1—N1—C6121.6 (6)C10—C11—C12—C130.2 (18)
C12—Rh1—N1—C623.8 (18)Rh1—C11—C12—C13102.9 (11)
C8—Rh1—N1—C6159.0 (6)C10—C11—C12—Rh1103.1 (11)
C11—Rh1—N2—C7167.6 (7)N2—Rh1—C12—C1196.2 (6)
C15—Rh1—N2—C785.1 (11)C15—Rh1—C12—C11106.7 (7)
C12—Rh1—N2—C7155.5 (7)C8—Rh1—C12—C1171.7 (7)
C8—Rh1—N2—C790.5 (18)N1—Rh1—C12—C11152.9 (12)
N1—Rh1—N2—C712.2 (7)C11—Rh1—C12—C13122.4 (12)
C3—N1—C2—C167.7 (12)N2—Rh1—C12—C13141.4 (9)
C6—N1—C2—C1179.9 (9)C15—Rh1—C12—C1315.7 (9)
Rh1—N1—C2—C167.9 (10)C8—Rh1—C12—C1350.7 (9)
C2—N1—C3—C4152.8 (9)N1—Rh1—C12—C1384.6 (17)
C6—N1—C3—C436.4 (10)C11—C12—C13—C1465.2 (18)
Rh1—N1—C3—C474.0 (10)Rh1—C12—C13—C1416.0 (16)
N1—C3—C4—C511.8 (11)C12—C13—C14—C155.3 (19)
C3—C4—C5—C617.5 (11)C9—C8—C15—C144.8 (15)
C3—N1—C6—C7174.3 (9)Rh1—C8—C15—C14104.9 (10)
C2—N1—C6—C767.5 (10)C9—C8—C15—Rh1100.1 (10)
Rh1—N1—C6—C752.0 (9)C13—C14—C15—C875.5 (17)
C3—N1—C6—C546.4 (10)C13—C14—C15—Rh18.1 (15)
C2—N1—C6—C5164.6 (9)C11—Rh1—C15—C874.0 (7)
Rh1—N1—C6—C575.9 (8)N2—Rh1—C15—C8178.3 (8)
C4—C5—C6—C7159.6 (10)C12—Rh1—C15—C8109.3 (7)
C4—C5—C6—N139.0 (10)N1—Rh1—C15—C885.3 (7)
Rh1—N2—C7—C614.1 (12)C11—Rh1—C15—C1448.3 (9)
N1—C6—C7—N246.0 (13)N2—Rh1—C15—C1459.3 (13)
C5—C6—C7—N269.6 (12)C12—Rh1—C15—C1413.0 (8)
C11—Rh1—C8—C15104.6 (7)C8—Rh1—C15—C14122.3 (11)
N2—Rh1—C8—C15177.0 (14)N1—Rh1—C15—C14152.4 (8)
C12—Rh1—C8—C1569.4 (7)O1—S1—C16—F152.6 (14)
N1—Rh1—C8—C15100.4 (6)O3—S1—C16—F1172.4 (13)
C11—Rh1—C8—C914.9 (9)O2—S1—C16—F165.5 (13)
N2—Rh1—C8—C964 (2)O1—S1—C16—F371.9 (13)
C15—Rh1—C8—C9119.5 (12)O3—S1—C16—F348.0 (13)
C12—Rh1—C8—C950.1 (9)O2—S1—C16—F3170.0 (11)
N1—Rh1—C8—C9140.2 (8)O1—S1—C16—F2171.0 (12)
C15—C8—C9—C1064.3 (18)O3—S1—C16—F269.2 (13)
Rh1—C8—C9—C1014.2 (17)O2—S1—C16—F252.9 (12)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2A···O1i0.922.363.273 (16)171
N2—H2D···O2ii0.922.062.908 (10)153
Symmetry codes: (i) x+1/2, y+1/2, z; (ii) x, y+1, z+1.
 

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