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The title compound, (C6H15N4O2)3·CrF6·3H2O, is isostructural with the vanadium analogue. One of the argininium cations is partially disordered over two different conformations. A complex network of N—H...O, N—H...F, O—H...O and O—H...F hydrogen bonds supports the structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680503504X/hb6288sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680503504X/hb6288Isup2.hkl
Contains datablock I

CCDC reference: 289759

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • Disorder in main residue
  • R factor = 0.028
  • wR factor = 0.076
  • Data-to-parameter ratio = 14.2

checkCIF/PLATON results

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Alert level B PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 5
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.95 PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.70 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C13B PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cr1 PLAT301_ALERT_3_C Main Residue Disorder ......................... 10.00 Perc. PLAT480_ALERT_4_C Long H...A H-Bond Reported H10B .. F3 .. 2.60 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H9H .. F3 .. 2.64 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H6A .. F2 .. 2.63 Ang. PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 18.70 Deg. C14A -C15 -C14B 1.555 1.555 1.555 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 C6 H15 N4 O2
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: C18 H51 Cr1 F6 N12 O9 Atom count from _chemical_formula_moiety:H6 Cr1 F6 O3 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 25.48 From the CIF: _reflns_number_total 6118 Count of symmetry unique reflns 3273 Completeness (_total/calc) 186.92% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2845 Fraction of Friedel pairs measured 0.869 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 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 6 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CAD-4 Software (Enraf–Nonius, 1989); cell refinement: CAD-4 Software; data reduction: HELENA (Spek, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Tris(L-argininium) hexafluorochromate(III) trihydrate top
Crystal data top
(C6H15N4O2)3·CrF6·3H2OF(000) = 786
Mr = 745.71Dx = 1.500 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ybCell parameters from 25 reflections
a = 10.8194 (15) Åθ = 9.8–15.7°
b = 9.0434 (15) ŵ = 0.44 mm1
c = 16.998 (2) ÅT = 293 K
β = 96.890 (12)°Prism, green
V = 1651.2 (4) Å30.34 × 0.22 × 0.15 mm
Z = 2
Data collection top
Enraf–Nonius CAD-4
diffractometer
5397 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.028
Graphite monochromatorθmax = 25.5°, θmin = 2.6°
profile data from ω/2θ scansh = 1313
Absorption correction: ψ scan
North et al. (1968)
k = 1010
Tmin = 0.884, Tmax = 0.984l = 2020
12219 measured reflections3 standard reflections every 180 min
6118 independent reflections intensity decay: 7%
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: difmap and geom
R[F2 > 2σ(F2)] = 0.028H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.076 w = 1/[σ2(Fo2) + (0.0451P)2 + 0.3634P]
where P = (Fo2 + 2Fc2)/3
S = 1.05(Δ/σ)max < 0.001
6118 reflectionsΔρmax = 0.28 e Å3
432 parametersΔρmin = 0.29 e Å3
1 restraintAbsolute structure: Flack (1983), with 2845 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.010 (14)
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)
O50.00167 (17)0.6492 (2)0.41979 (10)0.0465 (4)
O60.1085 (2)0.4836 (3)0.47856 (12)0.0616 (6)
N120.0364 (2)0.4770 (3)0.61211 (12)0.0516 (6)
H12A0.00950.39080.59150.077*
H12B0.02560.52280.63210.077*
H12C0.09870.46160.65040.077*
C13A0.5643 (6)0.4348 (8)0.4851 (4)0.0411 (18)*0.547 (4)
N10A0.6384 (4)0.4981 (5)0.4407 (3)0.0469 (11)*0.547 (4)
H10A0.71730.48290.44940.056*0.547 (4)
H10B0.60850.55520.40260.056*0.547 (4)
N9A0.6049 (5)0.3477 (5)0.5433 (3)0.0497 (12)*0.547 (4)
H9E0.68330.33020.55350.060*0.547 (4)
H9F0.55330.30740.57160.060*0.547 (4)
N11A0.4384 (4)0.4313 (5)0.4539 (2)0.0449 (10)*0.547 (4)
H11A0.42520.50180.42000.054*0.547 (4)
C14A0.3309 (6)0.3592 (8)0.4570 (4)0.0542 (16)*0.547 (4)
H14A0.35750.26650.48240.065*0.547 (4)
H14B0.30510.33390.40200.065*0.547 (4)
C13B0.5494 (6)0.4057 (7)0.4875 (4)0.0230 (16)*0.453 (4)
N9B0.6495 (5)0.3976 (7)0.5503 (3)0.0445 (13)*0.453 (4)
H9G0.72250.42790.54280.053*0.453 (4)
H9H0.63680.36240.59560.053*0.453 (4)
N10B0.5681 (5)0.4562 (6)0.4226 (3)0.0479 (13)*0.453 (4)
H10C0.50630.47430.38720.057*0.453 (4)
H10D0.64290.47330.41280.057*0.453 (4)
N11B0.4417 (4)0.3725 (5)0.5133 (3)0.0401 (12)*0.453 (4)
H11B0.44010.38640.56320.048*0.453 (4)
C14B0.3474 (6)0.3272 (8)0.4794 (4)0.0433 (16)*0.453 (4)
H14C0.34440.22300.49260.052*0.453 (4)
H14D0.35720.33180.42340.052*0.453 (4)
C150.2171 (3)0.3883 (4)0.4868 (2)0.0620 (8)
H15A0.20070.30800.52190.074*
H15B0.15130.38740.44270.074*
C160.2096 (3)0.5318 (3)0.53084 (17)0.0509 (7)
H16A0.23950.61080.49950.061*
H16B0.26470.52610.58020.061*
C170.0807 (2)0.5705 (3)0.54925 (14)0.0442 (6)
H170.08420.67250.56890.053*
C180.0194 (2)0.5662 (3)0.47653 (13)0.0384 (6)
O10.11357 (14)0.6287 (2)0.10928 (9)0.0409 (4)
O20.08743 (16)0.5861 (3)0.01584 (10)0.0614 (6)
N10.61281 (18)0.5439 (2)0.05838 (10)0.0336 (4)
H1A0.68660.57760.07210.040*
H1B0.55870.54540.09150.040*
N20.66765 (18)0.4887 (3)0.06356 (11)0.0378 (5)
H210.74110.52280.04910.045*
H220.64920.45380.11060.045*
N30.47024 (16)0.4362 (2)0.03686 (10)0.0318 (4)
H30.45640.40710.08530.038*
N40.12335 (15)0.7020 (2)0.15329 (10)0.0320 (4)
H4A0.10570.63000.18580.048*
H4B0.07920.78210.16200.048*
H4C0.20420.72310.16200.048*
C10.5828 (2)0.4900 (3)0.01334 (13)0.0273 (5)
C20.3682 (2)0.4214 (3)0.01062 (13)0.0306 (5)
H2A0.40200.39250.06380.037*
H2B0.31430.34220.01130.037*
C30.2897 (2)0.5598 (3)0.01601 (14)0.0348 (5)
H3A0.33640.63270.04920.042*
H3B0.26910.60210.03640.042*
C40.1713 (2)0.5208 (3)0.05074 (15)0.0348 (5)
H4D0.19350.46540.09920.042*
H4E0.12150.45640.01380.042*
C50.09122 (18)0.6528 (3)0.06922 (12)0.0289 (4)
H50.10910.73470.03460.035*
C60.04913 (19)0.6194 (3)0.05401 (13)0.0337 (5)
O30.04646 (15)0.2149 (2)0.28779 (11)0.0455 (4)
O40.09058 (14)0.43988 (19)0.24696 (11)0.0430 (4)
N50.66000 (19)0.3234 (2)0.23416 (14)0.0389 (5)
H5A0.60800.38120.21490.047*
H5B0.73190.35610.24250.047*
N60.71125 (19)0.0976 (2)0.27997 (14)0.0436 (5)
H6A0.69300.00670.29090.052*
H6B0.78280.13200.28790.052*
N70.52055 (17)0.1286 (2)0.23947 (13)0.0388 (5)
H70.50570.03980.25610.047*
N80.13067 (16)0.5544 (2)0.27264 (11)0.0291 (4)
H8A0.07700.60060.30820.044*
H8B0.20800.57840.28050.044*
H8C0.11720.58160.22410.044*
C70.62923 (19)0.1843 (2)0.25099 (13)0.0290 (5)
C80.42333 (19)0.1999 (3)0.20199 (14)0.0362 (5)
H8D0.46010.27590.16630.043*
H8E0.38450.12760.17070.043*
C90.3253 (2)0.2686 (3)0.26079 (15)0.0369 (6)
H9C0.30320.19980.30400.044*
H9D0.35900.35690.28270.044*
C100.2090 (2)0.3093 (3)0.22373 (14)0.0348 (5)
H1010.23220.37080.17760.042*
H1020.17110.21980.20610.042*
C110.11364 (18)0.3919 (2)0.28132 (13)0.0273 (4)
H110.12840.36510.33530.033*
C120.01995 (19)0.3477 (2)0.27090 (14)0.0296 (5)
Cr10.49704 (3)0.71574 (4)0.252087 (18)0.01879 (6)
F10.47150 (15)0.55540 (16)0.18108 (8)0.0432 (4)
F20.52296 (14)0.87441 (16)0.32413 (7)0.0389 (3)
F30.39670 (12)0.62185 (15)0.32183 (7)0.0341 (3)
F40.35180 (11)0.81164 (15)0.20105 (8)0.0343 (3)
F50.59500 (12)0.81517 (15)0.18282 (7)0.0324 (3)
F60.64292 (12)0.62530 (18)0.30262 (8)0.0433 (4)
O70.82415 (19)0.8913 (3)0.24899 (12)0.0508 (5)
H710.855 (4)0.906 (5)0.210 (2)0.076*
H720.748 (4)0.871 (5)0.228 (2)0.076*
O80.1745 (2)0.7744 (3)0.32883 (14)0.0561 (5)
H810.132 (4)0.725 (5)0.352 (2)0.084*
H820.222 (4)0.710 (5)0.322 (2)0.084*
O91.00848 (19)0.9973 (2)0.15416 (12)0.0497 (5)
H911.025 (3)1.039 (5)0.109 (2)0.075*
H921.034 (3)1.063 (5)0.184 (2)0.075*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O50.0489 (10)0.0535 (10)0.0372 (9)0.0038 (9)0.0058 (8)0.0030 (8)
O60.0588 (12)0.0728 (14)0.0498 (11)0.0172 (11)0.0072 (9)0.0104 (10)
N120.0485 (12)0.0741 (16)0.0317 (11)0.0132 (12)0.0027 (9)0.0042 (11)
C150.0460 (15)0.0569 (18)0.080 (2)0.0042 (14)0.0052 (15)0.0172 (16)
C160.0545 (16)0.0511 (16)0.0443 (15)0.0062 (13)0.0052 (12)0.0040 (12)
C170.0489 (14)0.0510 (16)0.0309 (12)0.0087 (12)0.0025 (10)0.0057 (11)
C180.0431 (13)0.0377 (13)0.0335 (12)0.0103 (11)0.0015 (10)0.0040 (10)
O10.0250 (7)0.0663 (12)0.0323 (8)0.0037 (8)0.0067 (6)0.0035 (8)
O20.0325 (9)0.119 (2)0.0320 (9)0.0105 (11)0.0018 (7)0.0180 (11)
N10.0300 (9)0.0476 (12)0.0228 (9)0.0045 (9)0.0016 (7)0.0118 (8)
N20.0322 (10)0.0537 (13)0.0289 (10)0.0067 (9)0.0088 (8)0.0153 (9)
N30.0267 (9)0.0459 (11)0.0225 (8)0.0014 (8)0.0020 (7)0.0142 (8)
N40.0260 (8)0.0368 (10)0.0326 (9)0.0037 (8)0.0007 (6)0.0037 (9)
C10.0279 (11)0.0276 (11)0.0263 (11)0.0057 (9)0.0028 (8)0.0031 (9)
C20.0268 (10)0.0351 (12)0.0300 (11)0.0010 (9)0.0036 (8)0.0069 (9)
C30.0308 (11)0.0397 (13)0.0350 (12)0.0037 (10)0.0083 (9)0.0012 (10)
C40.0302 (11)0.0311 (12)0.0443 (13)0.0013 (9)0.0092 (10)0.0031 (10)
C50.0264 (10)0.0332 (10)0.0274 (10)0.0004 (9)0.0051 (8)0.0024 (9)
C60.0263 (10)0.0440 (14)0.0308 (11)0.0019 (10)0.0037 (9)0.0036 (10)
O30.0360 (8)0.0327 (8)0.0703 (11)0.0061 (8)0.0163 (7)0.0093 (10)
O40.0270 (8)0.0355 (9)0.0692 (11)0.0014 (7)0.0173 (7)0.0109 (8)
N50.0299 (9)0.0226 (9)0.0658 (14)0.0028 (8)0.0120 (9)0.0060 (9)
N60.0324 (10)0.0259 (10)0.0746 (15)0.0010 (9)0.0152 (10)0.0084 (10)
N70.0264 (9)0.0205 (10)0.0696 (14)0.0009 (7)0.0065 (9)0.0081 (9)
N80.0240 (8)0.0301 (10)0.0337 (9)0.0037 (8)0.0052 (7)0.0025 (8)
C70.0262 (10)0.0204 (12)0.0399 (12)0.0013 (8)0.0017 (9)0.0020 (8)
C80.0281 (10)0.0350 (13)0.0461 (12)0.0007 (10)0.0064 (9)0.0016 (11)
C90.0310 (12)0.0411 (13)0.0388 (13)0.0080 (10)0.0055 (10)0.0024 (10)
C100.0290 (11)0.0364 (13)0.0389 (12)0.0056 (10)0.0045 (9)0.0065 (10)
C110.0239 (9)0.0280 (11)0.0309 (10)0.0004 (8)0.0072 (8)0.0020 (9)
C120.0257 (10)0.0298 (12)0.0337 (11)0.0020 (9)0.0052 (8)0.0010 (9)
Cr10.02276 (13)0.01764 (12)0.01635 (12)0.00124 (12)0.00392 (9)0.00185 (11)
F10.0726 (10)0.0280 (7)0.0326 (7)0.0156 (7)0.0214 (7)0.0103 (6)
F20.0624 (9)0.0308 (7)0.0223 (6)0.0032 (7)0.0009 (6)0.0042 (5)
F30.0355 (6)0.0367 (8)0.0322 (7)0.0014 (6)0.0131 (5)0.0105 (6)
F40.0275 (6)0.0379 (8)0.0357 (7)0.0002 (6)0.0037 (5)0.0141 (6)
F50.0327 (6)0.0405 (8)0.0245 (6)0.0065 (6)0.0060 (5)0.0106 (6)
F60.0293 (7)0.0536 (9)0.0488 (8)0.0163 (7)0.0116 (6)0.0249 (7)
O70.0422 (10)0.0667 (13)0.0422 (10)0.0174 (10)0.0000 (8)0.0014 (10)
O80.0528 (12)0.0499 (11)0.0688 (14)0.0029 (9)0.0203 (10)0.0035 (10)
O90.0614 (12)0.0497 (12)0.0394 (10)0.0072 (9)0.0113 (9)0.0006 (8)
Geometric parameters (Å, º) top
O5—C181.264 (3)N4—H4B0.8900
O6—C181.223 (3)N4—H4C0.8900
N12—C171.486 (4)C2—C31.522 (3)
N12—H12A0.8900C2—H2A0.9700
N12—H12B0.8900C2—H2B0.9700
N12—H12C0.8900C3—C41.515 (3)
C13A—N10A1.298 (8)C3—H3A0.9700
C13A—N9A1.299 (8)C3—H3B0.9700
C13A—N11A1.401 (7)C4—C51.529 (3)
N10A—H10A0.8600C4—H4D0.9700
N10A—H10B0.8600C4—H4E0.9700
N9A—H9E0.8600C5—C61.539 (3)
N9A—H9F0.8600C5—H50.9800
N11A—C14A1.340 (7)O3—C121.259 (3)
N11A—H11A0.8600O4—C121.233 (3)
C14A—C151.411 (7)N5—C71.324 (3)
C14A—H14A0.9700N5—H5A0.8600
C14A—H14B0.9700N5—H5B0.8600
C13B—N10B1.232 (8)N6—C71.323 (3)
C13B—N11B1.329 (8)N6—H6A0.8600
C13B—N9B1.429 (8)N6—H6B0.8600
N9B—H9G0.8600N7—C71.316 (3)
N9B—H9H0.8600N7—C81.445 (3)
N10B—H10C0.8600N7—H70.8600
N10B—H10D0.8600N8—C111.487 (3)
N11B—C14B1.183 (8)N8—H8A0.8900
N11B—H11B0.8600N8—H8B0.8900
C14B—C151.533 (7)N8—H8C0.8900
C14B—H14C0.9700C8—C91.502 (3)
C14B—H14D0.9700C8—H8D0.9700
C15—C161.505 (4)C8—H8E0.9700
C15—H15A0.9700C9—C101.519 (3)
C15—H15B0.9700C9—H9C0.9700
C16—C171.506 (4)C9—H9D0.9700
C16—H16A0.9700C10—C111.529 (3)
C16—H16B0.9700C10—H1010.9700
C17—C181.543 (3)C10—H1020.9700
C17—H170.9800C11—C121.530 (3)
O1—C61.238 (3)C11—H110.9800
O2—C61.247 (3)Cr1—F21.8855 (14)
N1—C11.317 (3)Cr1—F11.8857 (14)
N1—H1A0.8600Cr1—F61.8902 (13)
N1—H1B0.8600Cr1—F31.9010 (13)
N2—C11.327 (3)Cr1—F51.9020 (13)
N2—H210.8600Cr1—F41.9096 (13)
N2—H220.8600O7—H710.79 (4)
N3—C11.327 (3)O7—H720.88 (4)
N3—C21.450 (3)O8—H810.78 (4)
N3—H30.8600O8—H820.79 (4)
N4—C51.497 (3)O9—H910.89 (4)
N4—H4A0.8900O9—H920.80 (4)
C17—N12—H12A109.5N3—C2—H2B108.5
C17—N12—H12B109.5C3—C2—H2B108.5
H12A—N12—H12B109.5H2A—C2—H2B107.5
C17—N12—H12C109.5C4—C3—C2109.6 (2)
H12A—N12—H12C109.5C4—C3—H3A109.7
H12B—N12—H12C109.5C2—C3—H3A109.7
N10A—C13A—N9A122.3 (6)C4—C3—H3B109.7
N10A—C13A—N11A115.5 (5)C2—C3—H3B109.7
N9A—C13A—N11A119.9 (6)H3A—C3—H3B108.2
C13A—N10A—H10A120.0C3—C4—C5115.1 (2)
C13A—N10A—H10B120.0C3—C4—H4D108.5
H10A—N10A—H10B120.0C5—C4—H4D108.5
C13A—N9A—H9E120.0C3—C4—H4E108.5
C13A—N9A—H9F120.0C5—C4—H4E108.5
H9E—N9A—H9F120.0H4D—C4—H4E107.5
C14A—N11A—C13A143.6 (6)N4—C5—C4110.83 (18)
C14A—N11A—H11A108.2N4—C5—C6109.26 (17)
C13A—N11A—H11A108.2C4—C5—C6112.59 (19)
N11A—C14A—C15136.3 (6)N4—C5—H5108.0
N11A—C14A—H14A103.1C4—C5—H5108.0
C15—C14A—H14A103.1C6—C5—H5108.0
N11A—C14A—H14B103.1O1—C6—O2125.9 (2)
C15—C14A—H14B103.1O1—C6—C5119.55 (19)
H14A—C14A—H14B105.1O2—C6—C5114.56 (19)
N10B—C13B—N11B128.6 (6)C7—N5—H5A120.0
N10B—C13B—N9B119.8 (6)C7—N5—H5B120.0
N11B—C13B—N9B111.0 (5)H5A—N5—H5B120.0
C13B—N9B—H9G120.0C7—N6—H6A120.0
C13B—N9B—H9H120.0C7—N6—H6B120.0
H9G—N9B—H9H120.0H6A—N6—H6B120.0
C13B—N10B—H10C120.0C7—N7—C8127.25 (19)
C13B—N10B—H10D120.0C7—N7—H7116.4
H10C—N10B—H10D120.0C8—N7—H7116.4
C14B—N11B—C13B131.0 (6)C11—N8—H8A109.5
C14B—N11B—H11B114.5C11—N8—H8B109.5
C13B—N11B—H11B114.5H8A—N8—H8B109.5
N11B—C14B—C15125.6 (6)C11—N8—H8C109.5
N11B—C14B—H14C105.9H8A—N8—H8C109.5
C15—C14B—H14C105.9H8B—N8—H8C109.5
N11B—C14B—H14D105.9N7—C7—N6118.66 (19)
C15—C14B—H14D105.9N7—C7—N5122.6 (2)
H14C—C14B—H14D106.2N6—C7—N5118.8 (2)
C14A—C15—C16116.2 (4)N7—C8—C9112.6 (2)
C14A—C15—C14B18.7 (3)N7—C8—H8D109.1
C16—C15—C14B117.2 (3)C9—C8—H8D109.1
C14A—C15—H15A108.2N7—C8—H8E109.1
C16—C15—H15A108.2C9—C8—H8E109.1
C14B—C15—H15A91.1H8D—C8—H8E107.8
C14A—C15—H15B108.2C8—C9—C10112.2 (2)
C16—C15—H15B108.2C8—C9—H9C109.2
C14B—C15—H15B122.1C10—C9—H9C109.2
H15A—C15—H15B107.4C8—C9—H9D109.2
C15—C16—C17114.2 (2)C10—C9—H9D109.2
C15—C16—H16A108.7H9C—C9—H9D107.9
C17—C16—H16A108.7C9—C10—C11112.44 (19)
C15—C16—H16B108.7C9—C10—H101109.1
C17—C16—H16B108.7C11—C10—H101109.1
H16A—C16—H16B107.6C9—C10—H102109.1
N12—C17—C16113.8 (2)C11—C10—H102109.1
N12—C17—C18107.8 (2)H101—C10—H102107.8
C16—C17—C18113.9 (2)N8—C11—C10110.69 (18)
N12—C17—H17107.0N8—C11—C12110.76 (17)
C16—C17—H17107.0C10—C11—C12111.86 (18)
C18—C17—H17107.0N8—C11—H11107.8
O6—C18—O5126.8 (2)C10—C11—H11107.8
O6—C18—C17118.2 (2)C12—C11—H11107.8
O5—C18—C17115.0 (2)O4—C12—O3125.9 (2)
C1—N1—H1A120.0O4—C12—C11119.53 (19)
C1—N1—H1B120.0O3—C12—C11114.53 (19)
H1A—N1—H1B120.0F2—Cr1—F1179.29 (7)
C1—N2—H21120.0F2—Cr1—F689.03 (7)
C1—N2—H22120.0F1—Cr1—F690.48 (7)
H21—N2—H22120.0F2—Cr1—F389.23 (6)
C1—N3—C2126.75 (18)F1—Cr1—F390.28 (6)
C1—N3—H3116.6F6—Cr1—F391.80 (6)
C2—N3—H3116.6F2—Cr1—F589.53 (6)
C5—N4—H4A109.5F1—Cr1—F590.97 (6)
C5—N4—H4B109.5F6—Cr1—F589.37 (6)
H4A—N4—H4B109.5F3—Cr1—F5178.28 (7)
C5—N4—H4C109.5F2—Cr1—F489.98 (7)
H4A—N4—H4C109.5F1—Cr1—F490.52 (7)
H4B—N4—H4C109.5F6—Cr1—F4178.59 (7)
N1—C1—N2119.1 (2)F3—Cr1—F489.19 (6)
N1—C1—N3122.0 (2)F5—Cr1—F489.62 (6)
N2—C1—N3118.9 (2)H71—O7—H7299 (3)
N3—C2—C3115.2 (2)H81—O8—H8294 (4)
N3—C2—H2A108.5H91—O9—H9298 (4)
C3—C2—H2A108.5
N10A—C13A—N11A—C14A156.5 (7)C1—N3—C2—C384.0 (3)
N9A—C13A—N11A—C14A6.6 (12)N3—C2—C3—C4167.26 (18)
C13A—N11A—C14A—C15108.3 (10)C2—C3—C4—C5172.63 (19)
N10B—C13B—N11B—C14B33.2 (12)C3—C4—C5—N492.8 (2)
N9B—C13B—N11B—C14B156.0 (7)C3—C4—C5—C6144.5 (2)
C13B—N11B—C14B—C15132.6 (7)N4—C5—C6—O13.4 (3)
N11A—C14A—C15—C164.1 (10)C4—C5—C6—O1120.2 (2)
N11A—C14A—C15—C14B101.9 (17)N4—C5—C6—O2175.8 (2)
N11B—C14B—C15—C14A101.7 (17)C4—C5—C6—O260.6 (3)
N11B—C14B—C15—C1610.0 (9)C8—N7—C7—N6173.9 (2)
C14A—C15—C16—C17170.1 (4)C8—N7—C7—N55.6 (4)
C14B—C15—C16—C17169.0 (4)C7—N7—C8—C996.4 (3)
C15—C16—C17—N1272.1 (3)N7—C8—C9—C10165.9 (2)
C15—C16—C17—C1852.0 (4)C8—C9—C10—C11174.8 (2)
N12—C17—C18—O65.5 (3)C9—C10—C11—N893.1 (2)
C16—C17—C18—O6121.8 (3)C9—C10—C11—C12142.9 (2)
N12—C17—C18—O5175.4 (2)N8—C11—C12—O49.7 (3)
C16—C17—C18—O557.3 (3)C10—C11—C12—O4114.3 (2)
C2—N3—C1—N13.1 (4)N8—C11—C12—O3171.0 (2)
C2—N3—C1—N2176.6 (2)C10—C11—C12—O365.0 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N12—H12A···O5i0.892.203.034 (3)157
N12—H12B···O3ii0.892.232.948 (3)137
N12—H12C···O7iii0.891.922.756 (3)156
N10A—H10B···F60.861.892.620 (5)141
N10A—H10B···F30.862.603.302 (5)140
N10B—H10D···F60.862.322.748 (6)111
N10B—H10C···F30.862.032.803 (6)150
N10A—H10A···O6iv0.861.892.740 (5)169
N11B—H11B···F2iii0.861.912.744 (5)163
N11A—H11A···F30.861.982.823 (4)165
N9A—H9E···O8iii0.862.433.102 (5)136
N9B—H9H···O8iii0.862.412.855 (6)113
N9B—H9G···O6iv0.862.293.117 (6)160
N9A—H9F···F2iii0.862.132.793 (5)133
N9B—H9H···F2iii0.862.333.006 (6)136
N9A—H9F···F3iii0.862.483.072 (5)127
N9B—H9H···F3iii0.862.643.384 (6)146
N1—H1A···O1iv0.862.233.080 (2)171
N1—H1B···F10.861.892.732 (2)167
N2—H21···O2iv0.861.962.818 (3)176
N2—H22···F4v0.862.002.820 (2)158
N3—H3···F5v0.861.882.726 (2)168
N4—H4A···O40.892.032.901 (3)168
N4—H4B···O9vi0.892.092.946 (3)161
N4—H4C···F40.891.842.696 (2)161
N5—H5B···O4vi0.862.072.929 (3)173
N5—H5A···F1vi0.861.922.747 (2)162
N6—H6A···F4vii0.862.423.028 (3)128
N6—H6A···F2vii0.862.633.256 (3)131
N6—H6B···O3vi0.861.992.846 (3)171
N7—H7···F2vii0.861.892.723 (2)162
N8—H8A···O50.892.032.860 (3)154
N8—H8B···F6vi0.891.752.640 (2)176
N8—H8C···O10.892.002.884 (2)171
O7—H71···O90.79 (4)2.17 (4)2.875 (3)148 (4)
O7—H72···F50.88 (4)1.81 (4)2.687 (2)175 (4)
O8—H81···O50.78 (4)2.05 (4)2.804 (3)165 (5)
O8—H82···F30.79 (4)2.06 (4)2.787 (3)154 (4)
O9—H91···O2viii0.89 (4)1.85 (4)2.718 (3)166 (4)
O9—H92···O3ix0.80 (4)2.23 (4)2.996 (3)160 (4)
Symmetry codes: (i) x, y1/2, z+1; (ii) x, y+1/2, z+1; (iii) x+1, y1/2, z+1; (iv) x+1, y, z; (v) x+1, y1/2, z; (vi) x1, y, z; (vii) x1, y1, z; (viii) x+1, y+1/2, z; (ix) x+1, y+1, z.
 

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